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 2glx_1_D DATA FIRST_RESID 2 DATA SEQUENCE NRWGLIGAST IAREWVIGAI RATGGEVVSM MSTSAERGAA YATENGIGKS DATA SEQUENCE VTSVEELVGD PDVDAVYVST TNELHREQTL AAIRAGKHVL CEKPLAMTLE DATA SEQUENCE DAREMVVAAR EAGVVLGTNH HLRNAAAHRA MRDAIAEGRI GRPIAARVFH DATA SEQUENCE AVYLPPHLQG WRLERPEAGG GVILDITVHD ADTLRFVLND DPAEAVAISH DATA SEQUENCE SAGMGKEGVE DGVMGVLRFQ SGVIAQFHDA FTTKFAETGF EVHGTEGSLI DATA SEQUENCE GRNVMTQKPV GTVTLRNAEG ESQLPLDPAN LYETALAAFH SAIEGHGQPS DATA SEQUENCE ATGEDGVWSL ATGLAVVKAA ATGQAAEIET GL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.614 175.510 0.173 0.000 1.280 2 N CA 0.000 53.100 53.050 0.084 0.000 0.885 2 N CB 0.000 38.494 38.487 0.011 0.000 1.341 3 R N 0.124 120.655 120.500 0.052 0.000 2.439 3 R HA 0.461 4.781 4.340 -0.034 0.000 0.310 3 R C -1.703 174.598 176.300 0.003 0.000 0.955 3 R CA -0.342 55.817 56.100 0.099 0.000 0.853 3 R CB 1.268 31.603 30.300 0.059 0.000 1.171 3 R HN 0.008 nan 8.270 nan 0.000 0.449 4 W N 1.363 122.724 121.300 0.102 0.000 2.632 4 W HA 0.517 5.155 4.660 -0.036 0.000 0.328 4 W C 0.337 176.901 176.519 0.076 0.000 1.044 4 W CA -0.669 56.734 57.345 0.097 0.000 1.225 4 W CB 2.172 31.687 29.460 0.091 0.000 1.396 4 W HN 0.611 nan 8.180 nan 0.000 0.499 5 G N 2.917 111.884 108.800 0.279 0.000 2.343 5 G HA2 0.551 4.490 3.960 -0.034 0.000 0.319 5 G HA3 0.551 4.490 3.960 -0.034 0.000 0.319 5 G C -1.593 173.451 174.900 0.240 0.000 1.126 5 G CA -0.830 44.394 45.100 0.207 0.000 0.889 5 G HN 0.548 nan 8.290 nan 0.000 0.457 6 L N 2.042 123.381 121.223 0.193 0.000 2.282 6 L HA 0.716 5.036 4.340 -0.034 0.000 0.288 6 L C -0.515 176.387 176.870 0.055 0.000 1.033 6 L CA -0.635 54.307 54.840 0.171 0.000 0.807 6 L CB 1.202 43.386 42.059 0.207 0.000 1.209 6 L HN 0.392 nan 8.230 nan 0.000 0.423 7 I N 5.404 125.967 120.570 -0.012 0.000 2.287 7 I HA 0.708 4.858 4.170 -0.034 0.000 0.290 7 I C 0.550 176.583 176.117 -0.140 0.000 1.069 7 I CA -0.079 61.176 61.300 -0.075 0.000 1.237 7 I CB 0.551 38.504 38.000 -0.078 0.000 1.418 7 I HN 0.993 nan 8.210 nan 0.000 0.481 8 G N 4.477 113.192 108.800 -0.143 0.000 3.088 8 G HA2 0.205 4.145 3.960 -0.034 0.000 0.620 8 G HA3 0.205 4.145 3.960 -0.034 0.000 0.620 8 G C -0.571 174.165 174.900 -0.272 0.000 1.375 8 G CA -0.553 44.438 45.100 -0.182 0.000 1.016 8 G HN 0.781 nan 8.290 nan 0.000 0.590 9 A N 2.025 124.597 122.820 -0.414 0.000 3.037 9 A HA 0.661 4.960 4.320 -0.034 0.000 0.272 9 A C 1.122 178.429 177.584 -0.462 0.000 1.723 9 A CA 0.679 52.159 52.037 -0.928 0.000 1.413 9 A CB -0.646 17.828 19.000 -0.877 0.000 1.112 9 A HN 2.182 nan 8.150 nan 0.000 0.606 10 S N 0.302 115.914 115.700 -0.146 0.000 2.608 10 S HA 0.419 4.868 4.470 -0.034 0.000 0.291 10 S C 1.064 175.807 174.600 0.239 0.000 1.146 10 S CA 0.094 58.343 58.200 0.082 0.000 1.043 10 S CB 1.134 64.377 63.200 0.071 0.000 1.037 10 S HN 0.379 nan 8.310 nan 0.000 0.520 11 T N 1.873 116.554 114.554 0.212 0.000 2.684 11 T HA -0.138 4.192 4.350 -0.034 0.000 0.267 11 T C 1.690 176.502 174.700 0.188 0.000 1.036 11 T CA 1.785 64.008 62.100 0.206 0.000 1.148 11 T CB -0.597 68.398 68.868 0.213 0.000 0.863 11 T HN 0.644 nan 8.240 nan 0.000 0.436 12 I N 1.745 122.431 120.570 0.193 0.000 2.163 12 I HA -0.119 4.031 4.170 -0.034 0.000 0.243 12 I C 2.472 178.673 176.117 0.140 0.000 1.085 12 I CA 1.546 62.951 61.300 0.176 0.000 1.347 12 I CB -0.778 37.324 38.000 0.171 0.000 1.044 12 I HN 0.181 nan 8.210 nan 0.000 0.408 13 A N 0.338 123.285 122.820 0.212 0.000 1.969 13 A HA -0.182 4.118 4.320 -0.034 0.000 0.218 13 A C 2.553 180.192 177.584 0.091 0.000 1.169 13 A CA 1.636 53.788 52.037 0.193 0.000 0.635 13 A CB -0.699 18.519 19.000 0.363 0.000 0.810 13 A HN 0.538 nan 8.150 nan 0.000 0.445 14 R N -0.175 120.405 120.500 0.132 0.000 2.062 14 R HA -0.111 4.209 4.340 -0.034 0.000 0.231 14 R C 1.983 178.206 176.300 -0.128 0.000 1.136 14 R CA 1.768 57.847 56.100 -0.036 0.000 0.948 14 R CB -0.274 30.008 30.300 -0.030 0.000 0.845 14 R HN 0.610 nan 8.270 nan 0.000 0.430 15 E N -1.639 118.497 120.200 -0.107 0.000 2.152 15 E HA -0.157 4.173 4.350 -0.034 0.000 0.192 15 E C 1.033 177.275 176.600 -0.595 0.000 0.983 15 E CA 1.226 57.444 56.400 -0.304 0.000 0.818 15 E CB 0.188 29.789 29.700 -0.164 0.000 0.758 15 E HN 0.452 nan 8.360 nan 0.000 0.467 16 W N -1.885 119.269 121.300 -0.244 0.000 4.545 16 W HA 0.095 4.738 4.660 -0.029 0.000 0.198 16 W C 1.822 178.088 176.519 -0.420 0.000 1.012 16 W CA -0.242 56.859 57.345 -0.407 0.000 1.903 16 W CB 0.140 29.070 29.460 -0.883 0.000 0.746 16 W HN -0.255 nan 8.180 nan 0.000 0.948 17 V N 1.038 120.801 119.914 -0.251 0.000 2.951 17 V HA -0.138 3.962 4.120 -0.034 0.000 0.255 17 V C 1.651 177.517 176.094 -0.380 0.000 1.088 17 V CA 1.203 63.244 62.300 -0.431 0.000 1.109 17 V CB -0.479 30.866 31.823 -0.796 0.000 0.724 17 V HN 0.139 nan 8.190 nan 0.000 0.471 18 I N 0.989 121.418 120.570 -0.235 0.000 2.133 18 I HA -0.152 3.998 4.170 -0.034 0.000 0.238 18 I C 2.570 178.598 176.117 -0.147 0.000 1.074 18 I CA 1.914 63.111 61.300 -0.172 0.000 1.342 18 I CB -0.698 37.245 38.000 -0.095 0.000 1.053 18 I HN 0.392 nan 8.210 nan 0.000 0.404 19 G N -0.157 108.566 108.800 -0.129 0.000 2.448 19 G HA2 -0.179 3.760 3.960 -0.034 0.000 0.219 19 G HA3 -0.179 3.760 3.960 -0.034 0.000 0.219 19 G C 1.678 176.543 174.900 -0.059 0.000 1.127 19 G CA 0.768 45.812 45.100 -0.092 0.000 0.766 19 G HN 0.509 nan 8.290 nan 0.000 0.552 20 A N 0.483 123.259 122.820 -0.072 0.000 2.021 20 A HA 0.271 4.571 4.320 -0.034 0.000 0.216 20 A C 2.272 179.824 177.584 -0.054 0.000 1.163 20 A CA 0.572 52.595 52.037 -0.023 0.000 0.676 20 A CB -0.123 18.887 19.000 0.017 0.000 0.818 20 A HN 0.366 nan 8.150 nan 0.000 0.453 21 I N -1.092 119.383 120.570 -0.159 0.000 2.353 21 I HA -0.173 3.976 4.170 -0.034 0.000 0.248 21 I C 2.604 178.757 176.117 0.059 0.000 1.119 21 I CA 1.026 62.255 61.300 -0.120 0.000 1.417 21 I CB -0.399 37.340 38.000 -0.435 0.000 1.078 21 I HN 0.247 nan 8.210 nan 0.000 0.421 22 R N 1.156 121.658 120.500 0.004 0.000 2.100 22 R HA 0.095 4.415 4.340 -0.034 0.000 0.220 22 R C 2.463 178.782 176.300 0.031 0.000 1.091 22 R CA 1.076 57.192 56.100 0.026 0.000 0.986 22 R CB -0.345 29.956 30.300 0.002 0.000 0.888 22 R HN 0.274 nan 8.270 nan 0.000 0.444 23 A N 0.969 123.805 122.820 0.026 0.000 2.131 23 A HA -0.117 4.183 4.320 -0.034 0.000 0.220 23 A C 1.534 179.156 177.584 0.062 0.000 1.158 23 A CA 1.709 53.768 52.037 0.037 0.000 0.665 23 A CB -0.494 18.528 19.000 0.036 0.000 0.795 23 A HN 0.432 nan 8.150 nan 0.000 0.460 24 T N -4.527 110.086 114.554 0.099 0.000 3.269 24 T HA 0.466 4.795 4.350 -0.034 0.000 0.269 24 T C 0.913 175.650 174.700 0.061 0.000 0.993 24 T CA 0.556 62.739 62.100 0.139 0.000 0.909 24 T CB -0.168 68.862 68.868 0.271 0.000 1.115 24 T HN 1.592 nan 8.240 nan 0.000 0.543 25 G N 0.116 108.924 108.800 0.013 0.000 2.273 25 G HA2 0.026 3.965 3.960 -0.034 0.000 0.280 25 G HA3 0.026 3.965 3.960 -0.034 0.000 0.280 25 G C 0.344 175.169 174.900 -0.125 0.000 1.047 25 G CA -0.205 44.865 45.100 -0.049 0.000 0.869 25 G HN 1.091 nan 8.290 nan 0.000 0.502 26 G N -1.485 107.309 108.800 -0.009 0.000 2.735 26 G HA2 0.772 4.712 3.960 -0.034 0.000 0.301 26 G HA3 0.772 4.712 3.960 -0.034 0.000 0.301 26 G C -0.938 174.074 174.900 0.186 0.000 1.279 26 G CA -0.093 45.091 45.100 0.141 0.000 1.019 26 G HN 0.509 nan 8.290 nan 0.000 0.497 27 E N -0.896 119.494 120.200 0.316 0.000 2.321 27 E HA 0.406 4.735 4.350 -0.034 0.000 0.281 27 E C -1.128 175.649 176.600 0.295 0.000 0.910 27 E CA -0.599 55.934 56.400 0.220 0.000 0.770 27 E CB 1.986 31.772 29.700 0.144 0.000 1.225 27 E HN 0.280 nan 8.360 nan 0.000 0.417 28 V N 5.675 125.702 119.914 0.189 0.000 2.356 28 V HA 0.116 4.216 4.120 -0.034 0.000 0.258 28 V C 1.498 177.678 176.094 0.144 0.000 1.065 28 V CA 0.169 62.584 62.300 0.190 0.000 0.935 28 V CB 0.433 32.327 31.823 0.118 0.000 1.061 28 V HN 0.669 nan 8.190 nan 0.000 0.484 29 V N 2.035 122.040 119.914 0.151 0.000 2.725 29 V HA 0.212 4.312 4.120 -0.034 0.000 0.247 29 V C 0.829 176.978 176.094 0.091 0.000 1.058 29 V CA 1.364 63.726 62.300 0.103 0.000 1.080 29 V CB 0.760 32.636 31.823 0.088 0.000 0.713 29 V HN 0.660 nan 8.190 nan 0.000 0.465 30 S N -0.106 115.658 115.700 0.106 0.000 2.651 30 S HA 0.782 5.231 4.470 -0.034 0.000 0.279 30 S C -1.012 173.647 174.600 0.098 0.000 1.148 30 S CA -0.526 57.726 58.200 0.086 0.000 0.837 30 S CB 1.748 64.988 63.200 0.066 0.000 1.138 30 S HN 0.758 nan 8.310 nan 0.000 0.478 31 M N 3.203 122.847 119.600 0.074 0.000 2.414 31 M HA 0.557 5.017 4.480 -0.034 0.000 0.287 31 M C -2.060 174.251 176.300 0.019 0.000 1.181 31 M CA -0.691 54.644 55.300 0.059 0.000 0.933 31 M CB 1.863 34.510 32.600 0.078 0.000 1.732 31 M HN 0.803 nan 8.290 nan 0.000 0.486 32 M N 3.498 123.093 119.600 -0.008 0.000 2.336 32 M HA 0.736 5.196 4.480 -0.034 0.000 0.342 32 M C -1.193 175.062 176.300 -0.074 0.000 1.128 32 M CA 0.234 55.514 55.300 -0.032 0.000 1.016 32 M CB 1.927 34.511 32.600 -0.027 0.000 1.665 32 M HN 0.649 nan 8.290 nan 0.000 0.445 33 S N 0.903 116.558 115.700 -0.075 0.000 2.671 33 S HA 0.703 5.153 4.470 -0.034 0.000 0.299 33 S C 0.629 175.188 174.600 -0.067 0.000 1.116 33 S CA -0.064 58.076 58.200 -0.099 0.000 0.912 33 S CB 1.407 64.533 63.200 -0.123 0.000 1.130 33 S HN 0.938 nan 8.310 nan 0.000 0.501 34 T N -0.531 113.982 114.554 -0.068 0.000 3.081 34 T HA 0.215 4.544 4.350 -0.034 0.000 0.255 34 T C 0.695 175.372 174.700 -0.037 0.000 1.113 34 T CA 0.438 62.508 62.100 -0.050 0.000 1.082 34 T CB -0.172 68.665 68.868 -0.052 0.000 0.939 34 T HN 0.550 nan 8.240 nan 0.000 0.506 35 S N 0.264 115.942 115.700 -0.037 0.000 2.596 35 S HA 0.709 5.159 4.470 -0.034 0.000 0.318 35 S C 1.279 175.869 174.600 -0.016 0.000 1.097 35 S CA -0.309 57.878 58.200 -0.023 0.000 1.080 35 S CB 1.266 64.455 63.200 -0.018 0.000 0.991 35 S HN 0.319 nan 8.310 nan 0.000 0.471 36 A N 3.936 126.751 122.820 -0.009 0.000 1.940 36 A HA -0.072 4.228 4.320 -0.034 0.000 0.219 36 A C 1.912 179.500 177.584 0.007 0.000 1.176 36 A CA 1.958 53.994 52.037 -0.002 0.000 0.631 36 A CB -0.979 18.021 19.000 -0.000 0.000 0.814 36 A HN 0.969 nan 8.150 nan 0.000 0.446 37 E N -0.065 120.139 120.200 0.007 0.000 2.023 37 E HA -0.277 4.053 4.350 -0.034 0.000 0.196 37 E C 2.264 178.878 176.600 0.023 0.000 1.003 37 E CA 1.814 58.222 56.400 0.013 0.000 0.809 37 E CB -0.233 29.473 29.700 0.010 0.000 0.755 37 E HN 0.602 nan 8.360 nan 0.000 0.449 38 R N -0.307 120.205 120.500 0.019 0.000 2.092 38 R HA -0.070 4.249 4.340 -0.034 0.000 0.231 38 R C 2.358 178.688 176.300 0.048 0.000 1.119 38 R CA 1.594 57.714 56.100 0.034 0.000 0.970 38 R CB -0.626 29.683 30.300 0.014 0.000 0.864 38 R HN 0.296 nan 8.270 nan 0.000 0.440 39 G N 0.011 108.820 108.800 0.014 0.000 2.422 39 G HA2 -0.255 3.685 3.960 -0.034 0.000 0.218 39 G HA3 -0.255 3.685 3.960 -0.034 0.000 0.218 39 G C 1.507 176.450 174.900 0.071 0.000 1.146 39 G CA 0.711 45.819 45.100 0.013 0.000 0.769 39 G HN 0.488 nan 8.290 nan 0.000 0.547 40 A N 1.125 123.979 122.820 0.056 0.000 1.872 40 A HA 0.381 4.681 4.320 -0.034 0.000 0.214 40 A C 2.824 180.451 177.584 0.072 0.000 1.187 40 A CA 2.057 54.128 52.037 0.057 0.000 0.614 40 A CB -0.825 18.195 19.000 0.035 0.000 0.826 40 A HN 0.726 nan 8.150 nan 0.000 0.442 41 A N -1.437 121.427 122.820 0.073 0.000 1.877 41 A HA -0.142 4.158 4.320 -0.034 0.000 0.216 41 A C 2.170 179.814 177.584 0.100 0.000 1.186 41 A CA 1.753 53.831 52.037 0.068 0.000 0.620 41 A CB -0.885 18.151 19.000 0.061 0.000 0.822 41 A HN 0.699 nan 8.150 nan 0.000 0.443 42 Y N 0.564 120.863 120.300 -0.002 0.000 2.145 42 Y HA -0.094 4.435 4.550 -0.035 0.000 0.286 42 Y C 2.702 178.601 175.900 -0.001 0.000 1.145 42 Y CA 1.280 59.379 58.100 -0.002 0.000 1.148 42 Y CB -0.553 37.908 38.460 0.003 0.000 0.981 42 Y HN 0.318 nan 8.280 nan 0.000 0.507 43 A N -0.704 122.274 122.820 0.264 0.000 1.917 43 A HA -0.230 4.070 4.320 -0.034 0.000 0.219 43 A C 2.223 179.836 177.584 0.049 0.000 1.182 43 A CA 2.434 54.561 52.037 0.151 0.000 0.633 43 A CB -1.372 17.698 19.000 0.116 0.000 0.819 43 A HN 0.522 nan 8.150 nan 0.000 0.448 44 T N -0.881 113.692 114.554 0.032 0.000 2.590 44 T HA -0.134 4.196 4.350 -0.034 0.000 0.257 44 T C 1.754 176.430 174.700 -0.039 0.000 1.080 44 T CA 1.137 63.237 62.100 0.000 0.000 1.180 44 T CB -0.422 68.449 68.868 0.005 0.000 0.865 44 T HN 0.573 nan 8.240 nan 0.000 0.403 45 E N 0.846 121.011 120.200 -0.058 0.000 2.407 45 E HA -0.266 4.063 4.350 -0.034 0.000 0.222 45 E C 0.711 177.214 176.600 -0.162 0.000 1.104 45 E CA 1.189 57.520 56.400 -0.115 0.000 0.876 45 E CB -0.073 29.538 29.700 -0.149 0.000 0.749 45 E HN 0.361 nan 8.360 nan 0.000 0.470 46 N N -1.684 116.915 118.700 -0.168 0.000 2.241 46 N HA 0.094 4.813 4.740 -0.034 0.000 0.238 46 N C 0.253 175.713 175.510 -0.084 0.000 1.244 46 N CA 0.671 53.616 53.050 -0.174 0.000 0.880 46 N CB 1.474 39.786 38.487 -0.292 0.000 1.179 46 N HN 0.184 nan 8.380 nan 0.000 0.513 47 G N 1.783 110.552 108.800 -0.052 0.000 2.283 47 G HA2 -0.272 3.667 3.960 -0.034 0.000 0.280 47 G HA3 -0.272 3.667 3.960 -0.034 0.000 0.280 47 G C 0.146 175.047 174.900 0.002 0.000 1.029 47 G CA 0.239 45.325 45.100 -0.023 0.000 0.840 47 G HN 0.371 nan 8.290 nan 0.000 0.505 48 I N -0.278 120.303 120.570 0.019 0.000 2.499 48 I HA 0.471 4.621 4.170 -0.034 0.000 0.296 48 I C 1.775 177.919 176.117 0.046 0.000 0.992 48 I CA -0.274 61.054 61.300 0.048 0.000 1.297 48 I CB 1.084 39.135 38.000 0.085 0.000 1.410 48 I HN 0.060 nan 8.210 nan 0.000 0.507 49 G N 5.184 114.013 108.800 0.049 0.000 2.496 49 G HA2 -0.029 3.911 3.960 -0.034 0.000 0.214 49 G HA3 -0.029 3.911 3.960 -0.034 0.000 0.214 49 G C 0.611 175.535 174.900 0.040 0.000 1.234 49 G CA 0.303 45.427 45.100 0.040 0.000 0.807 49 G HN 0.546 nan 8.290 nan 0.000 0.543 50 K N -0.268 120.160 120.400 0.046 0.000 2.168 50 K HA 0.589 4.888 4.320 -0.034 0.000 0.239 50 K C -0.755 175.874 176.600 0.048 0.000 0.999 50 K CA -0.346 55.965 56.287 0.040 0.000 0.900 50 K CB 1.831 34.352 32.500 0.036 0.000 1.111 50 K HN 0.341 nan 8.250 nan 0.000 0.452 51 S N -0.788 114.935 115.700 0.038 0.000 2.649 51 S HA 0.497 4.946 4.470 -0.034 0.000 0.274 51 S C -0.688 173.924 174.600 0.019 0.000 1.176 51 S CA -0.979 57.242 58.200 0.035 0.000 0.988 51 S CB 0.571 63.797 63.200 0.043 0.000 1.071 51 S HN 0.462 nan 8.310 nan 0.000 0.478 52 V N 0.165 120.086 119.914 0.011 0.000 2.994 52 V HA 0.862 4.962 4.120 -0.034 0.000 0.318 52 V C 0.550 176.640 176.094 -0.008 0.000 1.085 52 V CA -0.284 62.017 62.300 0.003 0.000 0.998 52 V CB 1.450 33.275 31.823 0.004 0.000 1.063 52 V HN 1.098 nan 8.190 nan 0.000 0.447 53 T N -1.468 113.080 114.554 -0.010 0.000 3.085 53 T HA 0.326 4.656 4.350 -0.034 0.000 0.264 53 T C 0.567 175.255 174.700 -0.020 0.000 1.019 53 T CA 0.526 62.615 62.100 -0.018 0.000 0.910 53 T CB -0.283 68.575 68.868 -0.016 0.000 1.059 53 T HN 1.095 nan 8.240 nan 0.000 0.542 54 S N 0.227 115.917 115.700 -0.016 0.000 2.500 54 S HA 0.500 4.950 4.470 -0.034 0.000 0.301 54 S C 1.111 175.701 174.600 -0.017 0.000 1.092 54 S CA -0.673 57.517 58.200 -0.017 0.000 1.030 54 S CB 1.756 64.948 63.200 -0.013 0.000 1.031 54 S HN -0.026 nan 8.310 nan 0.000 0.483 55 V N 4.173 124.075 119.914 -0.021 0.000 2.343 55 V HA -0.087 4.013 4.120 -0.034 0.000 0.247 55 V C 2.364 178.450 176.094 -0.014 0.000 1.051 55 V CA 1.906 64.194 62.300 -0.020 0.000 1.036 55 V CB -0.628 31.181 31.823 -0.024 0.000 0.654 55 V HN 0.847 nan 8.190 nan 0.000 0.451 56 E N -0.141 120.051 120.200 -0.014 0.000 2.204 56 E HA -0.222 4.108 4.350 -0.034 0.000 0.195 56 E C 2.110 178.705 176.600 -0.009 0.000 0.990 56 E CA 0.972 57.365 56.400 -0.012 0.000 0.821 56 E CB -0.128 29.564 29.700 -0.012 0.000 0.750 56 E HN 0.697 nan 8.360 nan 0.000 0.477 57 E N 0.104 120.300 120.200 -0.007 0.000 2.216 57 E HA -0.053 4.276 4.350 -0.034 0.000 0.192 57 E C 1.998 178.600 176.600 0.002 0.000 0.988 57 E CA 0.110 56.508 56.400 -0.002 0.000 0.834 57 E CB 0.139 29.838 29.700 -0.002 0.000 0.772 57 E HN 0.072 nan 8.360 nan 0.000 0.479 58 L N -0.123 121.102 121.223 0.003 0.000 2.062 58 L HA -0.069 4.251 4.340 -0.034 0.000 0.202 58 L C 2.192 179.068 176.870 0.010 0.000 1.079 58 L CA 0.767 55.614 54.840 0.012 0.000 0.755 58 L CB -0.271 41.797 42.059 0.014 0.000 0.913 58 L HN -0.095 nan 8.230 nan 0.000 0.445 59 V N 0.331 120.246 119.914 0.002 0.000 2.511 59 V HA -0.302 3.797 4.120 -0.034 0.000 0.257 59 V C 2.167 178.254 176.094 -0.013 0.000 1.088 59 V CA 2.045 64.342 62.300 -0.006 0.000 1.098 59 V CB -1.004 30.812 31.823 -0.011 0.000 0.674 59 V HN 0.712 nan 8.190 nan 0.000 0.470 60 G N -1.537 107.257 108.800 -0.009 0.000 2.921 60 G HA2 -0.026 3.913 3.960 -0.034 0.000 0.213 60 G HA3 -0.026 3.913 3.960 -0.034 0.000 0.213 60 G C 0.385 175.279 174.900 -0.010 0.000 1.143 60 G CA 0.186 45.278 45.100 -0.013 0.000 0.764 60 G HN 0.513 nan 8.290 nan 0.000 0.542 61 D N 1.356 121.754 120.400 -0.003 0.000 2.358 61 D HA 0.169 4.789 4.640 -0.034 0.000 0.258 61 D C -1.517 174.782 176.300 -0.002 0.000 1.223 61 D CA -2.084 51.917 54.000 0.002 0.000 0.886 61 D CB 1.820 42.627 40.800 0.012 0.000 1.120 61 D HN 0.030 nan 8.370 nan 0.000 0.482 62 P HA 0.004 nan 4.420 nan 0.000 0.239 62 P C 0.015 177.311 177.300 -0.007 0.000 1.184 62 P CA 0.508 63.602 63.100 -0.010 0.000 0.760 62 P CB 0.349 32.044 31.700 -0.008 0.000 0.884 63 D N -1.491 118.911 120.400 0.003 0.000 2.349 63 D HA 0.058 4.677 4.640 -0.034 0.000 0.214 63 D C 0.163 176.471 176.300 0.013 0.000 1.063 63 D CA 0.230 54.236 54.000 0.011 0.000 0.847 63 D CB 0.424 41.237 40.800 0.021 0.000 0.933 63 D HN 0.024 nan 8.370 nan 0.000 0.513 64 V N 1.969 121.885 119.914 0.003 0.000 2.383 64 V HA 0.076 4.176 4.120 -0.034 0.000 0.275 64 V C 0.829 176.895 176.094 -0.048 0.000 1.036 64 V CA -0.189 62.110 62.300 -0.003 0.000 0.889 64 V CB 2.046 33.877 31.823 0.013 0.000 0.985 64 V HN -0.077 nan 8.190 nan 0.000 0.459 65 D N 3.394 123.743 120.400 -0.086 0.000 2.259 65 D HA 0.264 4.884 4.640 -0.034 0.000 0.216 65 D C 0.606 176.809 176.300 -0.162 0.000 0.961 65 D CA 0.981 54.915 54.000 -0.110 0.000 0.878 65 D CB 0.927 41.672 40.800 -0.091 0.000 1.009 65 D HN 0.621 nan 8.370 nan 0.000 0.490 66 A N 0.291 122.912 122.820 -0.332 0.000 2.539 66 A HA 0.583 4.883 4.320 -0.034 0.000 0.296 66 A C -1.082 176.365 177.584 -0.229 0.000 1.073 66 A CA -0.526 51.261 52.037 -0.416 0.000 0.700 66 A CB 1.987 20.408 19.000 -0.965 0.000 1.296 66 A HN -0.102 nan 8.150 nan 0.000 0.405 67 V N 1.619 121.546 119.914 0.022 0.000 2.459 67 V HA 0.389 4.489 4.120 -0.034 0.000 0.295 67 V C -1.078 175.256 176.094 0.399 0.000 1.029 67 V CA -0.444 61.986 62.300 0.217 0.000 0.874 67 V CB 1.392 33.271 31.823 0.093 0.000 0.985 67 V HN 0.808 nan 8.190 nan 0.000 0.438 68 Y N 4.988 125.467 120.300 0.297 0.000 2.353 68 Y HA 0.625 5.155 4.550 -0.034 0.000 0.340 68 Y C -0.353 175.540 175.900 -0.010 0.000 0.972 68 Y CA -0.865 57.289 58.100 0.090 0.000 1.157 68 Y CB 1.561 39.977 38.460 -0.073 0.000 1.157 68 Y HN 0.393 nan 8.280 nan 0.000 0.495 69 V N 6.446 126.045 119.914 -0.524 0.000 2.348 69 V HA 0.227 4.326 4.120 -0.034 0.000 0.270 69 V C 0.112 175.707 176.094 -0.832 0.000 1.037 69 V CA 0.159 62.127 62.300 -0.553 0.000 0.872 69 V CB 0.715 32.313 31.823 -0.375 0.000 1.002 69 V HN 0.902 nan 8.190 nan 0.000 0.464 70 S N 1.117 116.424 115.700 -0.654 0.000 2.843 70 S HA 0.156 4.606 4.470 -0.034 0.000 0.249 70 S C 0.554 175.055 174.600 -0.165 0.000 1.047 70 S CA -0.318 57.606 58.200 -0.460 0.000 1.042 70 S CB 0.024 62.976 63.200 -0.412 0.000 0.936 70 S HN 0.744 nan 8.310 nan 0.000 0.531 71 T N 1.248 115.734 114.554 -0.114 0.000 2.754 71 T HA 0.472 4.801 4.350 -0.034 0.000 0.286 71 T C 0.764 175.391 174.700 -0.122 0.000 0.997 71 T CA -0.140 61.905 62.100 -0.091 0.000 0.982 71 T CB 0.313 69.135 68.868 -0.076 0.000 1.027 71 T HN 0.456 nan 8.240 nan 0.000 0.529 72 T N 0.033 114.357 114.554 -0.383 0.000 2.734 72 T HA 0.106 4.436 4.350 -0.034 0.000 0.314 72 T C 1.131 175.386 174.700 -0.743 0.000 1.057 72 T CA -0.632 61.019 62.100 -0.748 0.000 1.047 72 T CB 0.110 68.394 68.868 -0.973 0.000 0.991 72 T HN 0.539 nan 8.240 nan 0.000 0.540 73 N N 1.056 119.246 118.700 -0.849 0.000 2.270 73 N HA -0.097 4.622 4.740 -0.034 0.000 0.181 73 N C 1.873 177.042 175.510 -0.568 0.000 1.016 73 N CA 1.014 53.517 53.050 -0.911 0.000 0.870 73 N CB -0.354 37.806 38.487 -0.545 0.000 0.979 73 N HN 0.885 nan 8.380 nan 0.000 0.431 74 E N 0.515 120.488 120.200 -0.378 0.000 2.463 74 E HA -0.135 4.194 4.350 -0.034 0.000 0.201 74 E C 0.968 177.461 176.600 -0.178 0.000 1.045 74 E CA 0.683 56.949 56.400 -0.224 0.000 0.872 74 E CB -0.035 29.562 29.700 -0.172 0.000 0.797 74 E HN 0.190 nan 8.360 nan 0.000 0.538 75 L N -0.029 121.069 121.223 -0.209 0.000 2.642 75 L HA 0.165 4.485 4.340 -0.034 0.000 0.233 75 L C 1.978 178.848 176.870 0.001 0.000 1.077 75 L CA 0.529 55.307 54.840 -0.102 0.000 0.879 75 L CB -0.532 41.461 42.059 -0.110 0.000 1.151 75 L HN 0.160 nan 8.230 nan 0.000 0.495 76 H N -0.680 118.313 119.070 -0.129 0.000 2.357 76 H HA -0.234 4.302 4.556 -0.034 0.000 0.296 76 H C 2.205 177.487 175.328 -0.076 0.000 1.108 76 H CA 1.581 57.562 56.048 -0.111 0.000 1.273 76 H CB 0.312 30.009 29.762 -0.109 0.000 1.367 76 H HN 0.186 nan 8.280 nan 0.000 0.498 77 R N 1.203 121.744 120.500 0.068 0.000 2.075 77 R HA -0.153 4.167 4.340 -0.034 0.000 0.230 77 R C 2.466 178.768 176.300 0.004 0.000 1.140 77 R CA 2.017 58.132 56.100 0.024 0.000 0.928 77 R CB -0.155 30.146 30.300 0.001 0.000 0.834 77 R HN 0.597 nan 8.270 nan 0.000 0.429 78 E N 0.418 120.613 120.200 -0.008 0.000 2.085 78 E HA -0.262 4.067 4.350 -0.034 0.000 0.194 78 E C 1.943 178.534 176.600 -0.015 0.000 0.994 78 E CA 1.307 57.698 56.400 -0.015 0.000 0.801 78 E CB -0.407 29.279 29.700 -0.023 0.000 0.743 78 E HN 0.543 nan 8.360 nan 0.000 0.453 79 Q N 0.609 120.400 119.800 -0.016 0.000 2.020 79 Q HA -0.114 4.205 4.340 -0.034 0.000 0.202 79 Q C 2.409 178.397 176.000 -0.019 0.000 0.982 79 Q CA 2.039 57.828 55.803 -0.022 0.000 0.838 79 Q CB -0.387 28.331 28.738 -0.033 0.000 0.899 79 Q HN 0.307 nan 8.270 nan 0.000 0.423 80 T N 1.647 116.191 114.554 -0.016 0.000 2.720 80 T HA -0.145 4.185 4.350 -0.034 0.000 0.268 80 T C 1.788 176.489 174.700 0.001 0.000 1.037 80 T CA 0.967 63.063 62.100 -0.008 0.000 1.144 80 T CB -0.198 68.668 68.868 -0.004 0.000 0.864 80 T HN 0.024 nan 8.240 nan 0.000 0.444 81 L N 1.110 122.332 121.223 -0.001 0.000 2.017 81 L HA 0.050 4.370 4.340 -0.034 0.000 0.208 81 L C 2.757 179.623 176.870 -0.008 0.000 1.073 81 L CA 1.733 56.572 54.840 -0.002 0.000 0.745 81 L CB -1.386 40.670 42.059 -0.005 0.000 0.894 81 L HN 0.259 nan 8.230 nan 0.000 0.432 82 A N -1.298 121.516 122.820 -0.011 0.000 2.015 82 A HA -0.038 4.261 4.320 -0.034 0.000 0.219 82 A C 2.379 179.954 177.584 -0.015 0.000 1.163 82 A CA 1.520 53.548 52.037 -0.014 0.000 0.646 82 A CB -0.632 18.358 19.000 -0.016 0.000 0.806 82 A HN 0.410 nan 8.150 nan 0.000 0.448 83 A N -0.465 122.348 122.820 -0.012 0.000 1.975 83 A HA 0.150 4.449 4.320 -0.034 0.000 0.215 83 A C 2.012 179.584 177.584 -0.020 0.000 1.170 83 A CA 0.992 53.021 52.037 -0.013 0.000 0.656 83 A CB -0.402 18.597 19.000 -0.001 0.000 0.821 83 A HN 0.434 nan 8.150 nan 0.000 0.449 84 I N -0.960 119.604 120.570 -0.010 0.000 2.252 84 I HA -0.195 3.954 4.170 -0.034 0.000 0.245 84 I C 2.684 178.785 176.117 -0.027 0.000 1.102 84 I CA 1.033 62.324 61.300 -0.014 0.000 1.385 84 I CB -0.173 37.829 38.000 0.003 0.000 1.064 84 I HN 0.271 nan 8.210 nan 0.000 0.414 85 R N 0.764 121.251 120.500 -0.021 0.000 2.148 85 R HA -0.069 4.250 4.340 -0.034 0.000 0.227 85 R C 1.898 178.180 176.300 -0.029 0.000 1.103 85 R CA 1.265 57.351 56.100 -0.022 0.000 0.983 85 R CB -0.073 30.216 30.300 -0.018 0.000 0.874 85 R HN 0.328 nan 8.270 nan 0.000 0.451 86 A N -0.472 122.327 122.820 -0.034 0.000 2.278 86 A HA 0.206 4.506 4.320 -0.034 0.000 0.212 86 A C 1.084 178.633 177.584 -0.058 0.000 1.213 86 A CA 0.729 52.742 52.037 -0.039 0.000 0.840 86 A CB 0.033 19.013 19.000 -0.034 0.000 0.866 86 A HN 0.450 nan 8.150 nan 0.000 0.489 87 G N -0.576 108.183 108.800 -0.069 0.000 2.137 87 G HA2 -0.199 3.741 3.960 -0.034 0.000 0.237 87 G HA3 -0.199 3.741 3.960 -0.034 0.000 0.237 87 G C -0.124 174.671 174.900 -0.175 0.000 1.002 87 G CA 0.317 45.356 45.100 -0.102 0.000 0.702 87 G HN 0.367 nan 8.290 nan 0.000 0.515 88 K N 0.802 121.109 120.400 -0.156 0.000 2.156 88 K HA 0.502 4.801 4.320 -0.034 0.000 0.254 88 K C 0.423 176.914 176.600 -0.181 0.000 0.950 88 K CA -0.917 55.246 56.287 -0.207 0.000 0.849 88 K CB 0.725 33.162 32.500 -0.104 0.000 1.100 88 K HN 0.373 nan 8.250 nan 0.000 0.434 89 H N 0.452 119.513 119.070 -0.016 0.000 2.790 89 H HA 0.175 4.712 4.556 -0.032 0.000 0.358 89 H C -0.139 175.255 175.328 0.109 0.000 1.103 89 H CA -0.064 56.023 56.048 0.064 0.000 1.426 89 H CB 0.566 30.379 29.762 0.085 0.000 1.424 89 H HN 0.052 nan 8.280 nan 0.000 0.599 90 V N 4.371 124.499 119.914 0.357 0.000 2.577 90 V HA 0.086 4.186 4.120 -0.034 0.000 0.303 90 V C -0.208 176.062 176.094 0.293 0.000 1.042 90 V CA -0.842 61.607 62.300 0.249 0.000 0.872 90 V CB 2.118 34.024 31.823 0.137 0.000 0.998 90 V HN 0.430 nan 8.190 nan 0.000 0.423 91 L N 5.659 126.924 121.223 0.069 0.000 2.257 91 L HA 0.637 4.957 4.340 -0.034 0.000 0.290 91 L C -0.278 176.626 176.870 0.057 0.000 1.044 91 L CA 0.350 55.164 54.840 -0.043 0.000 0.810 91 L CB 0.777 42.633 42.059 -0.337 0.000 1.193 91 L HN 0.853 nan 8.230 nan 0.000 0.425 92 C N 5.017 124.322 119.300 0.009 0.000 2.376 92 C HA 0.543 4.983 4.460 -0.034 0.000 0.335 92 C C 0.446 175.322 174.990 -0.191 0.000 1.229 92 C CA -0.675 58.253 59.018 -0.151 0.000 1.867 92 C CB 0.741 28.403 27.740 -0.130 0.000 2.319 92 C HN 0.848 nan 8.230 nan 0.000 0.515 93 E N 2.249 122.207 120.200 -0.403 0.000 2.409 93 E HA 0.188 4.518 4.350 -0.034 0.000 0.257 93 E C -0.217 176.281 176.600 -0.171 0.000 1.150 93 E CA 0.107 56.358 56.400 -0.249 0.000 0.942 93 E CB 0.781 30.322 29.700 -0.265 0.000 0.979 93 E HN 0.745 nan 8.360 nan 0.000 0.447 94 K N 1.150 121.493 120.400 -0.095 0.000 2.185 94 K HA 0.345 4.645 4.320 -0.034 0.000 0.271 94 K C -2.439 174.205 176.600 0.073 0.000 1.013 94 K CA -1.412 54.801 56.287 -0.123 0.000 0.943 94 K CB -0.233 32.030 32.500 -0.396 0.000 0.998 94 K HN 0.054 nan 8.250 nan 0.000 0.468 95 P HA -0.037 nan 4.420 nan 0.000 0.272 95 P C 0.581 177.955 177.300 0.122 0.000 1.223 95 P CA -0.337 62.791 63.100 0.047 0.000 0.784 95 P CB 0.615 32.333 31.700 0.030 0.000 0.923 96 L N 0.151 121.422 121.223 0.079 0.000 2.129 96 L HA -0.157 4.163 4.340 -0.034 0.000 0.212 96 L C 1.149 178.089 176.870 0.118 0.000 1.087 96 L CA 2.203 57.095 54.840 0.086 0.000 0.757 96 L CB -0.396 41.700 42.059 0.062 0.000 0.896 96 L HN 0.577 nan 8.230 nan 0.000 0.434 97 A N -2.921 119.939 122.820 0.066 0.000 2.573 97 A HA 0.411 4.710 4.320 -0.034 0.000 0.310 97 A C 0.143 177.710 177.584 -0.027 0.000 1.142 97 A CA -0.521 51.525 52.037 0.014 0.000 0.620 97 A CB 0.521 19.528 19.000 0.011 0.000 1.382 97 A HN -0.052 nan 8.150 nan 0.000 0.545 98 M N 0.364 119.937 119.600 -0.044 0.000 2.514 98 M HA 0.159 4.619 4.480 -0.034 0.000 0.258 98 M C 0.879 177.162 176.300 -0.029 0.000 1.159 98 M CA 1.607 56.880 55.300 -0.044 0.000 1.116 98 M CB -0.250 32.315 32.600 -0.058 0.000 1.333 98 M HN 0.986 nan 8.290 nan 0.000 0.487 99 T N -2.256 112.282 114.554 -0.027 0.000 2.901 99 T HA 0.613 4.943 4.350 -0.034 0.000 0.293 99 T C 0.721 175.403 174.700 -0.029 0.000 1.084 99 T CA -0.809 61.275 62.100 -0.027 0.000 1.008 99 T CB 2.109 70.960 68.868 -0.027 0.000 1.170 99 T HN 0.080 nan 8.240 nan 0.000 0.509 100 L N 0.467 121.667 121.223 -0.038 0.000 2.209 100 L HA 0.157 4.476 4.340 -0.034 0.000 0.207 100 L C 2.892 179.734 176.870 -0.047 0.000 1.094 100 L CA 1.151 55.960 54.840 -0.051 0.000 0.790 100 L CB -0.432 41.582 42.059 -0.076 0.000 0.932 100 L HN 0.944 nan 8.230 nan 0.000 0.447 101 E N 0.731 120.907 120.200 -0.040 0.000 2.097 101 E HA -0.287 4.042 4.350 -0.034 0.000 0.196 101 E C 1.437 178.021 176.600 -0.026 0.000 1.000 101 E CA 1.981 58.361 56.400 -0.033 0.000 0.804 101 E CB 0.093 29.776 29.700 -0.029 0.000 0.740 101 E HN 0.414 nan 8.360 nan 0.000 0.454 102 D N 0.207 120.593 120.400 -0.023 0.000 2.103 102 D HA -0.083 4.537 4.640 -0.034 0.000 0.199 102 D C 1.922 178.216 176.300 -0.010 0.000 0.978 102 D CA 1.560 55.550 54.000 -0.016 0.000 0.829 102 D CB -0.551 40.239 40.800 -0.016 0.000 0.981 102 D HN 0.344 nan 8.370 nan 0.000 0.464 103 A N 1.133 123.946 122.820 -0.012 0.000 1.908 103 A HA -0.211 4.089 4.320 -0.034 0.000 0.218 103 A C 2.159 179.737 177.584 -0.010 0.000 1.181 103 A CA 1.409 53.444 52.037 -0.004 0.000 0.627 103 A CB -0.492 18.505 19.000 -0.006 0.000 0.818 103 A HN 0.110 nan 8.150 nan 0.000 0.445 104 R N -0.791 119.692 120.500 -0.028 0.000 2.096 104 R HA -0.163 4.157 4.340 -0.034 0.000 0.235 104 R C 2.294 178.586 176.300 -0.014 0.000 1.127 104 R CA 1.499 57.582 56.100 -0.029 0.000 0.968 104 R CB -0.312 29.961 30.300 -0.045 0.000 0.861 104 R HN 0.798 nan 8.270 nan 0.000 0.440 105 E N 0.785 120.978 120.200 -0.012 0.000 2.051 105 E HA -0.214 4.116 4.350 -0.034 0.000 0.192 105 E C 1.988 178.589 176.600 0.002 0.000 0.991 105 E CA 1.327 57.723 56.400 -0.007 0.000 0.799 105 E CB 0.030 29.725 29.700 -0.009 0.000 0.748 105 E HN 0.232 nan 8.360 nan 0.000 0.449 106 M N -0.040 119.564 119.600 0.007 0.000 2.080 106 M HA -0.206 4.254 4.480 -0.034 0.000 0.260 106 M C 2.337 178.652 176.300 0.025 0.000 1.068 106 M CA 1.311 56.621 55.300 0.017 0.000 1.109 106 M CB -0.253 32.360 32.600 0.023 0.000 1.342 106 M HN 0.043 nan 8.290 nan 0.000 0.405 107 V N 0.271 120.200 119.914 0.024 0.000 2.287 107 V HA -0.245 3.855 4.120 -0.034 0.000 0.248 107 V C 2.434 178.543 176.094 0.025 0.000 1.053 107 V CA 2.056 64.374 62.300 0.031 0.000 1.027 107 V CB -1.061 30.779 31.823 0.028 0.000 0.646 107 V HN 0.509 nan 8.190 nan 0.000 0.447 108 V N -0.683 119.239 119.914 0.013 0.000 2.270 108 V HA -0.123 3.976 4.120 -0.034 0.000 0.245 108 V C 2.582 178.682 176.094 0.011 0.000 1.043 108 V CA 1.680 63.986 62.300 0.010 0.000 1.014 108 V CB -1.713 30.111 31.823 0.002 0.000 0.645 108 V HN 0.400 nan 8.190 nan 0.000 0.447 109 A N 1.390 124.215 122.820 0.009 0.000 1.859 109 A HA -0.187 4.113 4.320 -0.034 0.000 0.218 109 A C 2.491 180.083 177.584 0.013 0.000 1.209 109 A CA 3.362 55.403 52.037 0.007 0.000 0.639 109 A CB -1.482 17.521 19.000 0.005 0.000 0.835 109 A HN 1.114 nan 8.150 nan 0.000 0.450 110 A N -1.239 121.596 122.820 0.024 0.000 2.186 110 A HA -0.142 4.158 4.320 -0.034 0.000 0.219 110 A C 2.157 179.761 177.584 0.034 0.000 1.159 110 A CA 1.837 53.895 52.037 0.036 0.000 0.680 110 A CB -0.460 18.576 19.000 0.060 0.000 0.787 110 A HN 0.621 nan 8.150 nan 0.000 0.467 111 R N -0.926 119.590 120.500 0.025 0.000 2.064 111 R HA -0.015 4.305 4.340 -0.034 0.000 0.221 111 R C 2.022 178.330 176.300 0.013 0.000 1.136 111 R CA 1.063 57.175 56.100 0.021 0.000 0.980 111 R CB -0.234 30.078 30.300 0.020 0.000 0.876 111 R HN 0.418 nan 8.270 nan 0.000 0.437 112 E N 0.168 120.373 120.200 0.008 0.000 2.108 112 E HA -0.210 4.119 4.350 -0.034 0.000 0.203 112 E C 1.199 177.799 176.600 -0.000 0.000 1.022 112 E CA 2.210 58.612 56.400 0.003 0.000 0.823 112 E CB -0.048 29.652 29.700 0.000 0.000 0.744 112 E HN 0.481 nan 8.360 nan 0.000 0.456 113 A N -1.600 121.219 122.820 -0.002 0.000 2.390 113 A HA 0.458 4.758 4.320 -0.034 0.000 0.232 113 A C 1.367 178.946 177.584 -0.008 0.000 1.233 113 A CA 0.602 52.633 52.037 -0.010 0.000 0.907 113 A CB 0.049 19.038 19.000 -0.018 0.000 0.967 113 A HN 0.355 nan 8.150 nan 0.000 0.512 114 G N -0.142 108.662 108.800 0.006 0.000 2.182 114 G HA2 -0.113 3.827 3.960 -0.034 0.000 0.248 114 G HA3 -0.113 3.827 3.960 -0.034 0.000 0.248 114 G C 0.364 175.288 174.900 0.040 0.000 1.042 114 G CA 0.580 45.690 45.100 0.017 0.000 0.775 114 G HN 1.609 nan 8.290 nan 0.000 0.501 115 V N -2.797 117.147 119.914 0.050 0.000 3.463 115 V HA 0.891 4.990 4.120 -0.034 0.000 0.302 115 V C 0.961 177.169 176.094 0.190 0.000 1.097 115 V CA -0.508 61.885 62.300 0.153 0.000 1.003 115 V CB 1.758 33.597 31.823 0.026 0.000 1.229 115 V HN 1.546 nan 8.190 nan 0.000 0.444 116 V N 1.530 121.625 119.914 0.301 0.000 2.378 116 V HA 0.683 4.782 4.120 -0.034 0.000 0.288 116 V C -0.704 175.504 176.094 0.191 0.000 1.016 116 V CA -0.604 61.742 62.300 0.077 0.000 0.840 116 V CB 0.937 32.616 31.823 -0.239 0.000 0.994 116 V HN 0.992 nan 8.190 nan 0.000 0.431 117 L N 7.201 128.523 121.223 0.166 0.000 2.275 117 L HA 0.973 5.292 4.340 -0.034 0.000 0.288 117 L C 0.425 177.445 176.870 0.250 0.000 1.046 117 L CA 0.706 55.677 54.840 0.220 0.000 0.805 117 L CB 1.002 43.143 42.059 0.137 0.000 1.193 117 L HN 0.899 nan 8.230 nan 0.000 0.426 118 G N 2.445 111.471 108.800 0.377 0.000 2.537 118 G HA2 0.669 4.608 3.960 -0.034 0.000 0.308 118 G HA3 0.669 4.608 3.960 -0.034 0.000 0.308 118 G C -1.288 173.737 174.900 0.207 0.000 1.237 118 G CA -0.521 44.782 45.100 0.337 0.000 0.968 118 G HN 0.537 nan 8.290 nan 0.000 0.481 119 T N 0.237 114.888 114.554 0.162 0.000 2.829 119 T HA 0.257 4.587 4.350 -0.034 0.000 0.280 119 T C 0.100 174.829 174.700 0.048 0.000 0.999 119 T CA -0.560 61.577 62.100 0.062 0.000 0.983 119 T CB 1.578 70.482 68.868 0.061 0.000 0.968 119 T HN 0.423 nan 8.240 nan 0.000 0.446 120 N N 2.247 120.945 118.700 -0.003 0.000 3.303 120 N HA 0.013 4.733 4.740 -0.034 0.000 0.304 120 N C -0.508 175.079 175.510 0.128 0.000 1.302 120 N CA -0.208 52.894 53.050 0.087 0.000 1.213 120 N CB -0.308 38.275 38.487 0.158 0.000 1.481 120 N HN 0.492 nan 8.380 nan 0.000 0.546 121 H N 0.792 120.001 119.070 0.232 0.000 2.864 121 H HA 0.034 4.569 4.556 -0.034 0.000 0.281 121 H C 1.017 176.401 175.328 0.093 0.000 1.093 121 H CA 0.175 56.397 56.048 0.290 0.000 1.453 121 H CB 0.492 30.356 29.762 0.171 0.000 1.462 121 H HN 0.666 nan 8.280 nan 0.000 0.480 122 H N 0.961 119.989 119.070 -0.070 0.000 2.482 122 H HA 0.074 4.612 4.556 -0.030 0.000 0.286 122 H C 1.570 176.668 175.328 -0.383 0.000 1.017 122 H CA 0.125 55.960 56.048 -0.355 0.000 1.322 122 H CB 0.353 29.692 29.762 -0.705 0.000 1.426 122 H HN 0.381 nan 8.280 nan 0.000 0.546 123 L N 0.727 121.483 121.223 -0.779 0.000 2.156 123 L HA -0.013 4.307 4.340 -0.034 0.000 0.208 123 L C 2.481 179.041 176.870 -0.517 0.000 1.095 123 L CA 0.726 55.123 54.840 -0.737 0.000 0.770 123 L CB -0.278 41.263 42.059 -0.863 0.000 0.914 123 L HN 0.254 nan 8.230 nan 0.000 0.439 124 R N 0.399 120.560 120.500 -0.566 0.000 2.133 124 R HA -0.193 4.126 4.340 -0.034 0.000 0.247 124 R C 1.822 177.778 176.300 -0.574 0.000 1.151 124 R CA 1.711 57.294 56.100 -0.861 0.000 0.971 124 R CB -0.563 29.091 30.300 -1.076 0.000 0.866 124 R HN 0.528 nan 8.270 nan 0.000 0.447 125 N N 0.636 119.118 118.700 -0.363 0.000 2.409 125 N HA 0.003 4.722 4.740 -0.034 0.000 0.179 125 N C 0.532 175.964 175.510 -0.131 0.000 1.032 125 N CA 0.571 53.494 53.050 -0.211 0.000 0.898 125 N CB 0.037 38.411 38.487 -0.188 0.000 0.971 125 N HN 0.163 nan 8.380 nan 0.000 0.441 126 A N 0.971 123.713 122.820 -0.129 0.000 2.507 126 A HA 0.352 4.652 4.320 -0.034 0.000 0.235 126 A C 1.541 179.093 177.584 -0.053 0.000 1.070 126 A CA 0.420 52.410 52.037 -0.079 0.000 0.768 126 A CB 0.224 19.219 19.000 -0.008 0.000 1.011 126 A HN 0.272 nan 8.150 nan 0.000 0.502 127 A N 1.652 124.426 122.820 -0.078 0.000 1.908 127 A HA 0.109 4.408 4.320 -0.034 0.000 0.218 127 A C 2.338 179.852 177.584 -0.117 0.000 1.181 127 A CA 2.430 54.425 52.037 -0.070 0.000 0.627 127 A CB -1.010 17.952 19.000 -0.063 0.000 0.818 127 A HN 1.763 nan 8.150 nan 0.000 0.445 128 A N -1.574 121.106 122.820 -0.233 0.000 2.014 128 A HA -0.095 4.205 4.320 -0.034 0.000 0.218 128 A C 1.900 179.196 177.584 -0.480 0.000 1.163 128 A CA 1.343 53.157 52.037 -0.373 0.000 0.652 128 A CB -0.664 18.047 19.000 -0.482 0.000 0.808 128 A HN 0.691 nan 8.150 nan 0.000 0.449 129 H N -1.167 117.829 119.070 -0.122 0.000 2.562 129 H HA 0.150 4.678 4.556 -0.046 0.000 0.267 129 H C 2.030 177.394 175.328 0.061 0.000 0.959 129 H CA 0.464 56.452 56.048 -0.100 0.000 1.204 129 H CB 0.050 29.746 29.762 -0.109 0.000 1.430 129 H HN 0.455 nan 8.280 nan 0.000 0.545 130 R N 1.005 121.599 120.500 0.156 0.000 2.061 130 R HA -0.029 4.291 4.340 -0.034 0.000 0.230 130 R C 2.492 178.782 176.300 -0.016 0.000 1.140 130 R CA 1.089 57.258 56.100 0.114 0.000 0.940 130 R CB -0.388 29.964 30.300 0.087 0.000 0.839 130 R HN 0.190 nan 8.270 nan 0.000 0.429 131 A N 1.158 123.950 122.820 -0.046 0.000 1.927 131 A HA -0.241 4.059 4.320 -0.034 0.000 0.220 131 A C 2.206 179.741 177.584 -0.080 0.000 1.185 131 A CA 1.927 53.925 52.037 -0.066 0.000 0.639 131 A CB -0.480 18.473 19.000 -0.078 0.000 0.820 131 A HN 0.264 nan 8.150 nan 0.000 0.451 132 M N -2.215 117.325 119.600 -0.099 0.000 2.248 132 M HA -0.022 4.438 4.480 -0.034 0.000 0.265 132 M C 2.358 178.595 176.300 -0.105 0.000 1.079 132 M CA 1.292 56.539 55.300 -0.089 0.000 1.150 132 M CB -0.194 32.356 32.600 -0.084 0.000 1.366 132 M HN 0.507 nan 8.290 nan 0.000 0.433 133 R N 0.521 120.922 120.500 -0.165 0.000 2.139 133 R HA -0.212 4.108 4.340 -0.034 0.000 0.243 133 R C 1.078 177.265 176.300 -0.190 0.000 1.145 133 R CA 1.982 57.918 56.100 -0.273 0.000 0.976 133 R CB -0.091 29.871 30.300 -0.563 0.000 0.866 133 R HN 0.300 nan 8.270 nan 0.000 0.449 134 D N -0.477 119.842 120.400 -0.135 0.000 2.201 134 D HA 0.075 4.694 4.640 -0.034 0.000 0.209 134 D C 1.724 177.979 176.300 -0.075 0.000 0.961 134 D CA 1.186 55.127 54.000 -0.098 0.000 0.861 134 D CB -0.183 40.574 40.800 -0.071 0.000 0.997 134 D HN 0.297 nan 8.370 nan 0.000 0.486 135 A N 1.111 123.890 122.820 -0.068 0.000 1.884 135 A HA -0.223 4.077 4.320 -0.034 0.000 0.219 135 A C 2.086 179.635 177.584 -0.058 0.000 1.197 135 A CA 1.413 53.417 52.037 -0.055 0.000 0.637 135 A CB -0.808 18.163 19.000 -0.049 0.000 0.827 135 A HN 0.146 nan 8.150 nan 0.000 0.450 136 I N 0.151 120.678 120.570 -0.071 0.000 2.151 136 I HA -0.256 3.894 4.170 -0.034 0.000 0.243 136 I C 2.875 178.949 176.117 -0.072 0.000 1.080 136 I CA 1.344 62.600 61.300 -0.073 0.000 1.339 136 I CB -1.048 36.898 38.000 -0.090 0.000 1.039 136 I HN 0.339 nan 8.210 nan 0.000 0.409 137 A N -0.644 122.125 122.820 -0.085 0.000 2.015 137 A HA -0.141 4.159 4.320 -0.034 0.000 0.219 137 A C 2.069 179.619 177.584 -0.056 0.000 1.163 137 A CA 1.232 53.222 52.037 -0.078 0.000 0.646 137 A CB -0.595 18.349 19.000 -0.093 0.000 0.806 137 A HN 0.501 nan 8.150 nan 0.000 0.448 138 E N -1.427 118.743 120.200 -0.051 0.000 2.465 138 E HA 0.296 4.626 4.350 -0.034 0.000 0.191 138 E C 1.071 177.652 176.600 -0.032 0.000 1.053 138 E CA 0.282 56.659 56.400 -0.038 0.000 0.869 138 E CB -0.052 29.627 29.700 -0.036 0.000 0.977 138 E HN 0.683 nan 8.360 nan 0.000 0.483 139 G N 1.802 110.582 108.800 -0.034 0.000 2.179 139 G HA2 -0.378 3.562 3.960 -0.034 0.000 0.260 139 G HA3 -0.378 3.562 3.960 -0.034 0.000 0.260 139 G C 0.877 175.763 174.900 -0.024 0.000 0.977 139 G CA 0.315 45.399 45.100 -0.028 0.000 0.641 139 G HN 0.292 nan 8.290 nan 0.000 0.533 140 R N -0.299 120.185 120.500 -0.027 0.000 2.346 140 R HA 0.400 4.720 4.340 -0.034 0.000 0.199 140 R C 1.797 178.086 176.300 -0.019 0.000 1.015 140 R CA 0.944 57.031 56.100 -0.022 0.000 1.058 140 R CB 0.048 30.333 30.300 -0.025 0.000 0.921 140 R HN 0.568 nan 8.270 nan 0.000 0.475 141 I N -1.326 119.232 120.570 -0.020 0.000 4.541 141 I HA 0.156 4.305 4.170 -0.034 0.000 0.337 141 I C 0.456 176.566 176.117 -0.011 0.000 1.338 141 I CA 0.424 61.715 61.300 -0.015 0.000 1.244 141 I CB 0.471 38.455 38.000 -0.027 0.000 1.417 141 I HN 0.296 nan 8.210 nan 0.000 0.501 142 G N 2.876 111.668 108.800 -0.014 0.000 2.509 142 G HA2 -0.315 3.624 3.960 -0.034 0.000 0.256 142 G HA3 -0.315 3.624 3.960 -0.034 0.000 0.256 142 G C -0.031 174.858 174.900 -0.018 0.000 1.152 142 G CA 0.174 45.266 45.100 -0.012 0.000 0.951 142 G HN 0.523 nan 8.290 nan 0.000 0.559 143 R N 1.603 122.094 120.500 -0.015 0.000 2.338 143 R HA 0.596 4.916 4.340 -0.034 0.000 0.317 143 R C -2.592 173.695 176.300 -0.022 0.000 0.968 143 R CA -1.706 54.382 56.100 -0.020 0.000 0.849 143 R CB 1.581 31.872 30.300 -0.015 0.000 1.128 143 R HN 0.351 nan 8.270 nan 0.000 0.448 144 P HA 0.091 nan 4.420 nan 0.000 0.271 144 P C -0.337 176.940 177.300 -0.037 0.000 1.216 144 P CA 0.064 63.136 63.100 -0.046 0.000 0.771 144 P CB 0.855 32.506 31.700 -0.082 0.000 0.864 145 I N 1.139 121.697 120.570 -0.020 0.000 3.443 145 I HA 0.290 4.440 4.170 -0.034 0.000 0.277 145 I C 0.788 176.898 176.117 -0.011 0.000 1.169 145 I CA 0.473 61.769 61.300 -0.006 0.000 1.419 145 I CB 0.297 38.306 38.000 0.014 0.000 1.331 145 I HN 0.327 nan 8.210 nan 0.000 0.458 146 A N 0.457 123.277 122.820 -0.001 0.000 2.587 146 A HA 0.909 5.209 4.320 -0.034 0.000 0.293 146 A C -1.477 176.084 177.584 -0.038 0.000 1.087 146 A CA -0.274 51.764 52.037 0.002 0.000 0.692 146 A CB 1.421 20.453 19.000 0.053 0.000 1.291 146 A HN 0.108 nan 8.150 nan 0.000 0.407 147 A N 0.685 123.451 122.820 -0.090 0.000 2.515 147 A HA 0.857 5.156 4.320 -0.034 0.000 0.298 147 A C -0.727 176.728 177.584 -0.216 0.000 1.059 147 A CA -0.673 51.240 52.037 -0.207 0.000 0.698 147 A CB 1.349 20.146 19.000 -0.337 0.000 1.289 147 A HN 0.816 nan 8.150 nan 0.000 0.404 148 R N 0.418 120.732 120.500 -0.309 0.000 2.621 148 R HA 0.677 4.996 4.340 -0.034 0.000 0.292 148 R C -1.529 174.384 176.300 -0.645 0.000 0.969 148 R CA -0.709 55.142 56.100 -0.415 0.000 0.887 148 R CB 2.396 32.575 30.300 -0.201 0.000 1.180 148 R HN 0.406 nan 8.270 nan 0.000 0.450 149 V N 3.705 123.206 119.914 -0.688 0.000 2.531 149 V HA 0.526 4.625 4.120 -0.034 0.000 0.301 149 V C -1.102 174.733 176.094 -0.432 0.000 1.034 149 V CA -0.811 61.230 62.300 -0.431 0.000 0.865 149 V CB 1.423 33.158 31.823 -0.147 0.000 0.995 149 V HN 0.544 nan 8.190 nan 0.000 0.424 150 F N 2.824 122.853 119.950 0.131 0.000 2.493 150 F HA 0.609 5.114 4.527 -0.036 0.000 0.329 150 F C 0.448 176.343 175.800 0.158 0.000 1.126 150 F CA -0.446 57.652 58.000 0.163 0.000 0.937 150 F CB 1.435 40.521 39.000 0.142 0.000 1.146 150 F HN 0.625 nan 8.300 nan 0.000 0.442 151 H N 0.961 120.155 119.070 0.207 0.000 3.553 151 H HA 0.415 4.952 4.556 -0.032 0.000 0.246 151 H C -0.672 174.639 175.328 -0.029 0.000 1.259 151 H CA -0.291 55.821 56.048 0.107 0.000 1.055 151 H CB 0.457 30.284 29.762 0.109 0.000 2.978 151 H HN 0.741 nan 8.280 nan 0.000 0.648 152 A N 2.064 124.892 122.820 0.012 0.000 2.437 152 A HA 0.488 4.788 4.320 -0.034 0.000 0.303 152 A C 0.394 178.002 177.584 0.040 0.000 1.324 152 A CA -0.080 51.864 52.037 -0.156 0.000 0.983 152 A CB -0.482 18.291 19.000 -0.377 0.000 1.142 152 A HN 0.272 nan 8.150 nan 0.000 0.541 153 V N 0.316 120.273 119.914 0.071 0.000 3.182 153 V HA 0.701 4.801 4.120 -0.034 0.000 0.311 153 V C -0.584 175.611 176.094 0.168 0.000 1.221 153 V CA -1.173 61.207 62.300 0.133 0.000 1.060 153 V CB 1.203 33.127 31.823 0.168 0.000 1.164 153 V HN 0.606 nan 8.190 nan 0.000 0.466 154 Y N 0.936 121.243 120.300 0.012 0.000 2.328 154 Y HA 0.668 5.197 4.550 -0.034 0.000 0.337 154 Y C -0.259 175.637 175.900 -0.006 0.000 1.008 154 Y CA -1.297 56.794 58.100 -0.016 0.000 1.129 154 Y CB 1.581 39.986 38.460 -0.092 0.000 1.185 154 Y HN 0.705 nan 8.280 nan 0.000 0.476 155 L N 10.120 130.948 121.223 -0.658 0.000 2.401 155 L HA 0.355 4.675 4.340 -0.034 0.000 0.283 155 L C -2.283 174.071 176.870 -0.861 0.000 1.151 155 L CA -2.314 52.126 54.840 -0.668 0.000 0.942 155 L CB -0.263 41.348 42.059 -0.747 0.000 1.283 155 L HN 0.449 nan 8.230 nan 0.000 0.442 156 P HA 0.129 nan 4.420 nan 0.000 0.268 156 P C -2.200 174.929 177.300 -0.285 0.000 1.204 156 P CA -1.261 61.700 63.100 -0.230 0.000 0.768 156 P CB 0.341 32.003 31.700 -0.064 0.000 0.842 157 P HA -0.259 nan 4.420 nan 0.000 0.222 157 P C 1.499 178.733 177.300 -0.109 0.000 1.159 157 P CA 1.931 64.979 63.100 -0.086 0.000 0.920 157 P CB -0.846 30.871 31.700 0.029 0.000 0.793 158 H N -1.264 117.768 119.070 -0.062 0.000 2.566 158 H HA -0.017 4.518 4.556 -0.034 0.000 0.285 158 H C 1.084 176.360 175.328 -0.087 0.000 1.041 158 H CA 0.735 56.751 56.048 -0.052 0.000 1.207 158 H CB -0.802 28.948 29.762 -0.020 0.000 1.353 158 H HN 0.249 nan 8.280 nan 0.000 0.604 159 L N 0.350 121.331 121.223 -0.404 0.000 3.259 159 L HA 0.128 4.448 4.340 -0.034 0.000 0.292 159 L C 0.697 177.268 176.870 -0.498 0.000 1.219 159 L CA 0.042 54.607 54.840 -0.457 0.000 1.035 159 L CB 0.576 42.287 42.059 -0.581 0.000 1.424 159 L HN 0.097 nan 8.230 nan 0.000 0.603 160 Q N 0.624 120.190 119.800 -0.390 0.000 2.414 160 Q HA 0.142 4.462 4.340 -0.034 0.000 0.286 160 Q C 1.095 176.910 176.000 -0.309 0.000 0.941 160 Q CA 0.029 55.599 55.803 -0.389 0.000 0.951 160 Q CB 0.632 29.198 28.738 -0.287 0.000 1.188 160 Q HN 0.471 nan 8.270 nan 0.000 0.418 161 G N 0.741 109.326 108.800 -0.358 0.000 2.992 161 G HA2 -0.066 3.873 3.960 -0.034 0.000 0.195 161 G HA3 -0.066 3.873 3.960 -0.034 0.000 0.195 161 G C 0.789 175.564 174.900 -0.207 0.000 2.032 161 G CA -0.070 44.906 45.100 -0.207 0.000 0.831 161 G HN 0.605 nan 8.290 nan 0.000 0.647 162 W N 0.953 122.196 121.300 -0.095 0.000 2.425 162 W HA 0.126 4.765 4.660 -0.036 0.000 0.277 162 W C 1.952 178.421 176.519 -0.083 0.000 1.231 162 W CA 0.305 57.604 57.345 -0.077 0.000 1.248 162 W CB -0.560 28.861 29.460 -0.065 0.000 1.117 162 W HN 0.210 nan 8.180 nan 0.000 0.568 163 R N 0.393 120.413 120.500 -0.800 0.000 2.139 163 R HA -0.154 4.165 4.340 -0.034 0.000 0.243 163 R C 1.690 177.848 176.300 -0.237 0.000 1.145 163 R CA 1.355 57.038 56.100 -0.695 0.000 0.976 163 R CB -0.326 29.286 30.300 -1.146 0.000 0.866 163 R HN 0.079 nan 8.270 nan 0.000 0.449 164 L N 0.803 121.880 121.223 -0.243 0.000 2.653 164 L HA 0.160 4.480 4.340 -0.034 0.000 0.231 164 L C -0.099 176.760 176.870 -0.019 0.000 1.153 164 L CA 0.666 55.439 54.840 -0.112 0.000 0.933 164 L CB -0.811 41.146 42.059 -0.170 0.000 1.175 164 L HN 0.217 nan 8.230 nan 0.000 0.473 165 E N -1.907 118.311 120.200 0.030 0.000 2.430 165 E HA 0.572 4.902 4.350 -0.034 0.000 0.279 165 E C -0.650 176.004 176.600 0.091 0.000 1.003 165 E CA -1.132 55.301 56.400 0.055 0.000 0.801 165 E CB 1.198 30.924 29.700 0.044 0.000 1.313 165 E HN -0.093 nan 8.360 nan 0.000 0.459 166 R N 0.259 120.797 120.500 0.065 0.000 3.125 166 R HA -0.099 4.220 4.340 -0.034 0.000 0.258 166 R C -1.926 174.409 176.300 0.058 0.000 0.968 166 R CA 0.329 56.462 56.100 0.055 0.000 0.656 166 R CB -1.279 29.052 30.300 0.051 0.000 1.251 166 R HN 0.576 nan 8.270 nan 0.000 0.428 167 P HA -0.229 nan 4.420 nan 0.000 0.216 167 P C 0.563 177.882 177.300 0.031 0.000 1.150 167 P CA 1.701 64.833 63.100 0.052 0.000 0.843 167 P CB 0.171 31.897 31.700 0.043 0.000 0.787 168 E N 0.014 120.223 120.200 0.015 0.000 2.511 168 E HA 0.112 4.442 4.350 -0.034 0.000 0.196 168 E C 1.696 178.282 176.600 -0.023 0.000 1.066 168 E CA 0.841 57.239 56.400 -0.004 0.000 0.871 168 E CB -0.987 28.709 29.700 -0.006 0.000 0.863 168 E HN 0.273 nan 8.360 nan 0.000 0.520 169 A N 0.352 123.160 122.820 -0.020 0.000 2.390 169 A HA 0.609 4.909 4.320 -0.034 0.000 0.232 169 A C 1.547 179.078 177.584 -0.088 0.000 1.233 169 A CA 0.178 52.179 52.037 -0.060 0.000 0.907 169 A CB -0.014 18.955 19.000 -0.052 0.000 0.967 169 A HN 0.363 nan 8.150 nan 0.000 0.512 170 G N -1.503 107.283 108.800 -0.023 0.000 2.159 170 G HA2 0.066 4.005 3.960 -0.034 0.000 0.170 170 G HA3 0.066 4.005 3.960 -0.034 0.000 0.170 170 G C 0.621 175.617 174.900 0.159 0.000 1.007 170 G CA 0.007 45.102 45.100 -0.008 0.000 0.672 170 G HN 1.220 nan 8.290 nan 0.000 0.507 171 G N -0.593 108.330 108.800 0.204 0.000 2.599 171 G HA2 0.809 4.749 3.960 -0.034 0.000 0.264 171 G HA3 0.809 4.749 3.960 -0.034 0.000 0.264 171 G C 0.682 175.710 174.900 0.213 0.000 1.200 171 G CA 0.719 45.999 45.100 0.299 0.000 0.896 171 G HN 1.946 nan 8.290 nan 0.000 0.536 172 G N -2.077 106.861 108.800 0.230 0.000 2.525 172 G HA2 0.132 4.072 3.960 -0.034 0.000 0.685 172 G HA3 0.132 4.072 3.960 -0.034 0.000 0.685 172 G C 0.486 175.508 174.900 0.204 0.000 1.285 172 G CA 0.200 45.419 45.100 0.199 0.000 0.849 172 G HN 1.567 nan 8.290 nan 0.000 0.653 173 V N 1.806 121.725 119.914 0.009 0.000 2.667 173 V HA 0.016 4.116 4.120 -0.034 0.000 0.252 173 V C 2.555 178.553 176.094 -0.160 0.000 1.065 173 V CA 2.463 64.537 62.300 -0.375 0.000 1.083 173 V CB -0.742 30.574 31.823 -0.846 0.000 0.692 173 V HN 0.623 nan 8.190 nan 0.000 0.468 174 I N -0.585 119.958 120.570 -0.044 0.000 2.202 174 I HA -0.174 3.975 4.170 -0.034 0.000 0.242 174 I C 2.205 178.313 176.117 -0.014 0.000 1.091 174 I CA 1.149 62.436 61.300 -0.022 0.000 1.368 174 I CB -0.404 37.606 38.000 0.017 0.000 1.058 174 I HN 0.273 nan 8.210 nan 0.000 0.410 175 L N 0.249 121.490 121.223 0.029 0.000 2.179 175 L HA -0.152 4.168 4.340 -0.034 0.000 0.208 175 L C 2.041 178.951 176.870 0.067 0.000 1.096 175 L CA 1.700 56.567 54.840 0.045 0.000 0.779 175 L CB -1.210 40.887 42.059 0.063 0.000 0.922 175 L HN 0.236 nan 8.230 nan 0.000 0.443 176 D N -0.657 119.810 120.400 0.113 0.000 2.103 176 D HA -0.100 4.520 4.640 -0.034 0.000 0.199 176 D C 2.170 178.515 176.300 0.074 0.000 0.978 176 D CA 1.389 55.488 54.000 0.164 0.000 0.829 176 D CB 0.338 41.333 40.800 0.326 0.000 0.981 176 D HN 0.286 nan 8.370 nan 0.000 0.464 177 I N -1.141 119.407 120.570 -0.036 0.000 3.136 177 I HA -0.050 4.099 4.170 -0.034 0.000 0.262 177 I C 2.035 178.131 176.117 -0.034 0.000 1.132 177 I CA 0.358 61.600 61.300 -0.097 0.000 1.450 177 I CB -0.351 37.424 38.000 -0.374 0.000 1.315 177 I HN -0.141 nan 8.210 nan 0.000 0.460 178 T N 1.885 116.386 114.554 -0.089 0.000 2.802 178 T HA -0.171 4.159 4.350 -0.034 0.000 0.269 178 T C 1.860 176.491 174.700 -0.116 0.000 1.062 178 T CA 1.884 63.895 62.100 -0.148 0.000 1.133 178 T CB -0.406 68.330 68.868 -0.219 0.000 0.852 178 T HN 0.370 nan 8.240 nan 0.000 0.485 179 V N -1.411 118.471 119.914 -0.053 0.000 2.951 179 V HA -0.014 4.086 4.120 -0.034 0.000 0.255 179 V C 2.134 178.236 176.094 0.014 0.000 1.088 179 V CA 1.147 63.437 62.300 -0.016 0.000 1.109 179 V CB -0.660 31.184 31.823 0.034 0.000 0.724 179 V HN 0.436 nan 8.190 nan 0.000 0.471 180 H N 1.242 120.395 119.070 0.137 0.000 2.343 180 H HA 0.007 4.542 4.556 -0.034 0.000 0.303 180 H C 2.181 177.519 175.328 0.018 0.000 1.068 180 H CA 1.804 57.932 56.048 0.134 0.000 1.359 180 H CB -0.338 29.587 29.762 0.271 0.000 1.402 180 H HN 0.436 nan 8.280 nan 0.000 0.515 181 D N 1.000 121.530 120.400 0.217 0.000 2.157 181 D HA -0.195 4.425 4.640 -0.034 0.000 0.191 181 D C 2.213 178.551 176.300 0.064 0.000 1.004 181 D CA 1.563 55.646 54.000 0.137 0.000 0.854 181 D CB -0.538 40.312 40.800 0.083 0.000 0.936 181 D HN 0.355 nan 8.370 nan 0.000 0.446 182 A N 0.632 123.435 122.820 -0.030 0.000 1.851 182 A HA -0.259 4.041 4.320 -0.034 0.000 0.216 182 A C 2.055 179.637 177.584 -0.003 0.000 1.195 182 A CA 2.358 54.383 52.037 -0.020 0.000 0.622 182 A CB -1.013 17.950 19.000 -0.063 0.000 0.831 182 A HN 0.267 nan 8.150 nan 0.000 0.444 183 D N -1.295 119.022 120.400 -0.139 0.000 2.104 183 D HA -0.123 4.497 4.640 -0.034 0.000 0.194 183 D C 1.983 178.244 176.300 -0.066 0.000 0.994 183 D CA 2.088 55.964 54.000 -0.207 0.000 0.830 183 D CB -0.147 40.268 40.800 -0.641 0.000 0.959 183 D HN 0.397 nan 8.370 nan 0.000 0.452 184 T N 0.246 114.758 114.554 -0.070 0.000 2.684 184 T HA -0.142 4.187 4.350 -0.034 0.000 0.267 184 T C 2.090 176.877 174.700 0.144 0.000 1.036 184 T CA 0.987 63.041 62.100 -0.077 0.000 1.148 184 T CB -0.438 68.247 68.868 -0.305 0.000 0.863 184 T HN 0.150 nan 8.240 nan 0.000 0.436 185 L N 0.486 121.866 121.223 0.262 0.000 1.990 185 L HA -0.173 4.147 4.340 -0.034 0.000 0.213 185 L C 2.950 179.920 176.870 0.166 0.000 1.072 185 L CA 1.597 56.598 54.840 0.269 0.000 0.755 185 L CB -0.509 41.733 42.059 0.305 0.000 0.889 185 L HN 0.179 nan 8.230 nan 0.000 0.432 186 R N -1.263 119.359 120.500 0.203 0.000 2.159 186 R HA -0.203 4.117 4.340 -0.034 0.000 0.237 186 R C 2.155 178.507 176.300 0.087 0.000 1.131 186 R CA 1.545 57.720 56.100 0.126 0.000 0.982 186 R CB -0.372 29.933 30.300 0.007 0.000 0.868 186 R HN 0.260 nan 8.270 nan 0.000 0.453 187 F N 0.541 120.463 119.950 -0.047 0.000 2.123 187 F HA -0.093 4.420 4.527 -0.024 0.000 0.289 187 F C 2.095 177.862 175.800 -0.054 0.000 1.099 187 F CA 0.956 58.917 58.000 -0.066 0.000 1.234 187 F CB -0.487 38.453 39.000 -0.099 0.000 1.034 187 F HN -0.331 nan 8.300 nan 0.000 0.479 188 V N 1.346 121.206 119.914 -0.092 0.000 2.287 188 V HA -0.297 3.802 4.120 -0.034 0.000 0.248 188 V C 2.286 178.281 176.094 -0.164 0.000 1.053 188 V CA 2.101 64.301 62.300 -0.166 0.000 1.027 188 V CB -0.855 30.991 31.823 0.038 0.000 0.646 188 V HN 0.372 nan 8.190 nan 0.000 0.447 189 L N 0.089 121.242 121.223 -0.116 0.000 2.554 189 L HA 0.117 4.436 4.340 -0.034 0.000 0.226 189 L C 1.219 177.997 176.870 -0.154 0.000 1.137 189 L CA 0.554 55.295 54.840 -0.164 0.000 0.863 189 L CB -1.057 40.832 42.059 -0.284 0.000 0.985 189 L HN 0.585 nan 8.230 nan 0.000 0.451 190 N N 1.579 120.184 118.700 -0.158 0.000 2.689 190 N HA -0.238 4.482 4.740 -0.034 0.000 0.263 190 N C -0.682 174.777 175.510 -0.085 0.000 0.987 190 N CA 0.418 53.391 53.050 -0.129 0.000 0.782 190 N CB -0.481 37.916 38.487 -0.151 0.000 0.903 190 N HN 0.458 nan 8.380 nan 0.000 0.547 191 D N 0.120 120.490 120.400 -0.051 0.000 2.717 191 D HA 0.341 4.960 4.640 -0.034 0.000 0.223 191 D C -1.623 174.738 176.300 0.102 0.000 1.240 191 D CA -0.504 53.504 54.000 0.014 0.000 0.801 191 D CB 1.384 42.198 40.800 0.024 0.000 1.556 191 D HN 0.106 nan 8.370 nan 0.000 0.462 192 D N 2.040 122.420 120.400 -0.034 0.000 2.253 192 D HA 0.425 5.044 4.640 -0.034 0.000 0.249 192 D C -2.140 173.991 176.300 -0.282 0.000 1.049 192 D CA -1.340 52.468 54.000 -0.320 0.000 0.929 192 D CB 1.396 41.810 40.800 -0.643 0.000 1.176 192 D HN 0.163 nan 8.370 nan 0.000 0.437 193 P HA 0.340 nan 4.420 nan 0.000 0.282 193 P C -0.710 176.448 177.300 -0.237 0.000 1.259 193 P CA -0.421 62.178 63.100 -0.836 0.000 0.826 193 P CB 1.550 32.711 31.700 -0.899 0.000 1.064 194 A N 1.318 124.029 122.820 -0.180 0.000 2.138 194 A HA 0.291 4.591 4.320 -0.034 0.000 0.203 194 A C 0.443 178.018 177.584 -0.014 0.000 1.286 194 A CA 0.560 52.582 52.037 -0.025 0.000 0.929 194 A CB -0.088 18.912 19.000 -0.000 0.000 0.975 194 A HN 0.689 nan 8.150 nan 0.000 0.480 195 E N -2.177 117.997 120.200 -0.043 0.000 2.417 195 E HA 0.647 4.977 4.350 -0.034 0.000 0.280 195 E C -1.132 175.469 176.600 0.002 0.000 1.112 195 E CA -0.564 55.830 56.400 -0.010 0.000 0.863 195 E CB 0.730 30.433 29.700 0.006 0.000 1.346 195 E HN 0.724 nan 8.360 nan 0.000 0.443 196 A N 0.630 123.467 122.820 0.027 0.000 2.515 196 A HA 0.773 5.073 4.320 -0.034 0.000 0.298 196 A C -0.873 176.746 177.584 0.059 0.000 1.059 196 A CA -0.252 51.825 52.037 0.066 0.000 0.698 196 A CB 1.798 20.853 19.000 0.091 0.000 1.289 196 A HN 1.181 nan 8.150 nan 0.000 0.404 197 V N -1.973 117.978 119.914 0.062 0.000 2.962 197 V HA 1.038 5.137 4.120 -0.034 0.000 0.313 197 V C -0.215 175.888 176.094 0.016 0.000 1.099 197 V CA -0.345 61.971 62.300 0.027 0.000 0.971 197 V CB 1.152 32.973 31.823 -0.004 0.000 1.028 197 V HN 2.450 nan 8.190 nan 0.000 0.430 198 A N 3.491 126.313 122.820 0.004 0.000 2.577 198 A HA 0.877 5.177 4.320 -0.034 0.000 0.297 198 A C -1.456 176.115 177.584 -0.021 0.000 1.060 198 A CA -0.471 51.562 52.037 -0.006 0.000 0.697 198 A CB 1.516 20.582 19.000 0.110 0.000 1.281 198 A HN 1.004 nan 8.150 nan 0.000 0.402 199 I N 1.737 122.273 120.570 -0.056 0.000 2.509 199 I HA 0.610 4.760 4.170 -0.034 0.000 0.293 199 I C 0.270 176.363 176.117 -0.040 0.000 1.020 199 I CA -0.343 60.928 61.300 -0.048 0.000 1.088 199 I CB 2.424 40.374 38.000 -0.083 0.000 1.267 199 I HN 0.824 nan 8.210 nan 0.000 0.430 200 S N 4.748 120.452 115.700 0.007 0.000 2.570 200 S HA 0.732 5.182 4.470 -0.034 0.000 0.286 200 S C -0.944 173.741 174.600 0.140 0.000 1.099 200 S CA -0.632 57.604 58.200 0.061 0.000 0.913 200 S CB 1.911 65.166 63.200 0.092 0.000 1.085 200 S HN 0.853 nan 8.310 nan 0.000 0.480 201 H N -1.172 117.924 119.070 0.043 0.000 2.959 201 H HA 0.795 5.330 4.556 -0.034 0.000 0.296 201 H C -1.214 174.144 175.328 0.049 0.000 1.421 201 H CA -1.187 54.886 56.048 0.042 0.000 1.206 201 H CB 1.499 31.286 29.762 0.041 0.000 1.891 201 H HN 0.624 nan 8.280 nan 0.000 0.573 202 S N 0.027 115.720 115.700 -0.012 0.000 2.389 202 S HA 0.518 4.968 4.470 -0.034 0.000 0.201 202 S C -0.558 173.945 174.600 -0.162 0.000 1.422 202 S CA -0.129 58.030 58.200 -0.068 0.000 1.216 202 S CB 0.132 63.336 63.200 0.007 0.000 1.130 202 S HN 0.830 nan 8.310 nan 0.000 0.465 203 A N 2.303 124.955 122.820 -0.280 0.000 3.003 203 A HA 0.654 4.953 4.320 -0.034 0.000 0.301 203 A C 1.353 178.881 177.584 -0.094 0.000 1.280 203 A CA 0.088 51.972 52.037 -0.256 0.000 0.973 203 A CB -1.000 17.727 19.000 -0.455 0.000 1.110 203 A HN 1.678 nan 8.150 nan 0.000 0.590 204 G N -0.708 108.061 108.800 -0.051 0.000 2.278 204 G HA2 -0.281 3.659 3.960 -0.034 0.000 0.210 204 G HA3 -0.281 3.659 3.960 -0.034 0.000 0.210 204 G C 0.934 175.831 174.900 -0.005 0.000 1.000 204 G CA 0.500 45.592 45.100 -0.014 0.000 0.635 204 G HN 0.421 nan 8.290 nan 0.000 0.495 205 M N 0.963 120.559 119.600 -0.007 0.000 2.557 205 M HA 0.402 4.861 4.480 -0.034 0.000 0.262 205 M C 1.582 177.868 176.300 -0.023 0.000 1.168 205 M CA 1.405 56.696 55.300 -0.015 0.000 1.194 205 M CB 0.361 32.956 32.600 -0.009 0.000 1.311 205 M HN 0.345 nan 8.290 nan 0.000 0.489 206 G N 1.675 110.478 108.800 0.005 0.000 2.361 206 G HA2 0.202 4.142 3.960 -0.034 0.000 0.260 206 G HA3 0.202 4.142 3.960 -0.034 0.000 0.260 206 G C -0.837 174.067 174.900 0.005 0.000 1.261 206 G CA -0.324 44.785 45.100 0.015 0.000 0.897 206 G HN 0.152 nan 8.290 nan 0.000 0.499 207 K N 2.236 122.637 120.400 0.001 0.000 2.350 207 K HA 0.265 4.565 4.320 -0.034 0.000 0.279 207 K C 1.040 177.648 176.600 0.014 0.000 1.027 207 K CA 0.095 56.384 56.287 0.004 0.000 0.969 207 K CB 0.442 32.942 32.500 -0.000 0.000 0.954 207 K HN 0.842 nan 8.250 nan 0.000 0.474 208 E N 0.696 120.904 120.200 0.013 0.000 3.440 208 E HA -0.291 4.038 4.350 -0.034 0.000 0.328 208 E C 0.371 176.984 176.600 0.023 0.000 1.514 208 E CA 1.299 57.709 56.400 0.017 0.000 1.926 208 E CB -1.067 28.643 29.700 0.017 0.000 1.874 208 E HN 0.746 nan 8.360 nan 0.000 0.471 209 G N 0.655 109.471 108.800 0.026 0.000 3.471 209 G HA2 0.369 4.308 3.960 -0.034 0.000 0.254 209 G HA3 0.369 4.308 3.960 -0.034 0.000 0.254 209 G C -0.493 174.431 174.900 0.041 0.000 1.199 209 G CA -0.096 45.023 45.100 0.032 0.000 1.683 209 G HN 0.156 nan 8.290 nan 0.000 0.625 210 V N 1.675 121.616 119.914 0.045 0.000 2.384 210 V HA 0.241 4.340 4.120 -0.034 0.000 0.287 210 V C 0.213 176.349 176.094 0.071 0.000 1.020 210 V CA -1.229 61.107 62.300 0.061 0.000 0.850 210 V CB 1.683 33.544 31.823 0.064 0.000 0.987 210 V HN 0.636 nan 8.190 nan 0.000 0.436 211 E N 4.084 124.333 120.200 0.081 0.000 2.344 211 E HA 0.083 4.412 4.350 -0.034 0.000 0.270 211 E C -0.505 176.152 176.600 0.096 0.000 1.021 211 E CA -0.188 56.264 56.400 0.088 0.000 0.887 211 E CB 1.449 31.201 29.700 0.085 0.000 0.997 211 E HN 0.814 nan 8.360 nan 0.000 0.429 212 D N 2.202 122.657 120.400 0.091 0.000 2.469 212 D HA 0.244 4.864 4.640 -0.034 0.000 0.213 212 D C 0.301 176.609 176.300 0.014 0.000 1.135 212 D CA -0.187 53.873 54.000 0.100 0.000 0.834 212 D CB 0.681 41.585 40.800 0.173 0.000 1.009 212 D HN 0.468 nan 8.370 nan 0.000 0.507 213 G N -0.589 108.299 108.800 0.146 0.000 2.719 213 G HA2 0.545 4.485 3.960 -0.034 0.000 0.298 213 G HA3 0.545 4.485 3.960 -0.034 0.000 0.298 213 G C -1.954 173.103 174.900 0.262 0.000 1.411 213 G CA -0.846 44.402 45.100 0.246 0.000 0.991 213 G HN 0.177 nan 8.290 nan 0.000 0.509 214 V N 2.554 122.584 119.914 0.193 0.000 2.777 214 V HA 0.794 4.894 4.120 -0.034 0.000 0.306 214 V C -0.876 175.326 176.094 0.180 0.000 1.112 214 V CA -0.766 61.630 62.300 0.160 0.000 0.917 214 V CB 1.952 33.884 31.823 0.181 0.000 1.018 214 V HN 0.815 nan 8.190 nan 0.000 0.426 215 M N 4.979 124.561 119.600 -0.029 0.000 2.395 215 M HA 0.844 5.304 4.480 -0.034 0.000 0.307 215 M C 0.060 176.079 176.300 -0.467 0.000 1.091 215 M CA -0.180 54.964 55.300 -0.261 0.000 0.919 215 M CB 2.263 34.683 32.600 -0.299 0.000 1.662 215 M HN 0.852 nan 8.290 nan 0.000 0.440 216 G N 1.237 109.373 108.800 -1.107 0.000 2.682 216 G HA2 0.770 4.709 3.960 -0.034 0.000 0.303 216 G HA3 0.770 4.709 3.960 -0.034 0.000 0.303 216 G C -2.065 172.287 174.900 -0.914 0.000 1.341 216 G CA -0.552 44.004 45.100 -0.907 0.000 0.784 216 G HN 0.545 nan 8.290 nan 0.000 0.497 217 V N 0.073 119.793 119.914 -0.324 0.000 2.841 217 V HA 0.581 4.681 4.120 -0.034 0.000 0.310 217 V C -0.620 175.566 176.094 0.152 0.000 1.090 217 V CA -0.599 61.660 62.300 -0.067 0.000 0.930 217 V CB 1.775 33.564 31.823 -0.057 0.000 1.014 217 V HN 0.650 nan 8.190 nan 0.000 0.425 218 L N 3.729 125.098 121.223 0.243 0.000 2.322 218 L HA 0.631 4.950 4.340 -0.034 0.000 0.281 218 L C 0.202 177.178 176.870 0.177 0.000 1.014 218 L CA -0.513 54.429 54.840 0.170 0.000 0.815 218 L CB 1.615 43.751 42.059 0.128 0.000 1.247 218 L HN 0.581 nan 8.230 nan 0.000 0.421 219 R N 2.523 123.074 120.500 0.085 0.000 2.234 219 R HA 0.387 4.707 4.340 -0.034 0.000 0.324 219 R C -0.941 175.400 176.300 0.069 0.000 1.054 219 R CA -0.388 55.782 56.100 0.116 0.000 0.912 219 R CB 0.524 30.862 30.300 0.063 0.000 1.030 219 R HN 0.327 nan 8.270 nan 0.000 0.455 220 F N 1.288 121.246 119.950 0.013 0.000 2.348 220 F HA 0.132 4.640 4.527 -0.032 0.000 0.308 220 F C 1.866 177.666 175.800 0.001 0.000 1.175 220 F CA -0.279 57.721 58.000 -0.000 0.000 1.080 220 F CB 0.686 39.674 39.000 -0.020 0.000 1.341 220 F HN 0.425 nan 8.300 nan 0.000 0.518 221 Q N 0.206 120.112 119.800 0.177 0.000 2.167 221 Q HA -0.111 4.208 4.340 -0.034 0.000 0.202 221 Q C 2.147 178.200 176.000 0.089 0.000 0.970 221 Q CA 1.605 57.465 55.803 0.094 0.000 0.855 221 Q CB -0.598 28.178 28.738 0.064 0.000 0.911 221 Q HN 0.702 nan 8.270 nan 0.000 0.438 222 S N -1.252 114.513 115.700 0.108 0.000 2.555 222 S HA 0.077 4.526 4.470 -0.034 0.000 0.230 222 S C 1.455 176.088 174.600 0.055 0.000 0.978 222 S CA 0.984 59.220 58.200 0.060 0.000 0.934 222 S CB 0.070 63.287 63.200 0.029 0.000 0.766 222 S HN 0.480 nan 8.310 nan 0.000 0.533 223 G N 0.504 109.354 108.800 0.084 0.000 2.225 223 G HA2 -0.298 3.642 3.960 -0.034 0.000 0.254 223 G HA3 -0.298 3.642 3.960 -0.034 0.000 0.254 223 G C 0.341 175.281 174.900 0.066 0.000 0.988 223 G CA 0.289 45.429 45.100 0.067 0.000 0.625 223 G HN 1.714 nan 8.290 nan 0.000 0.527 224 V N 0.901 120.850 119.914 0.059 0.000 2.872 224 V HA 0.573 4.673 4.120 -0.034 0.000 0.307 224 V C 0.690 176.838 176.094 0.090 0.000 1.072 224 V CA 0.062 62.373 62.300 0.020 0.000 1.148 224 V CB 0.910 32.680 31.823 -0.089 0.000 0.954 224 V HN 1.067 nan 8.190 nan 0.000 0.490 225 I N 3.192 123.795 120.570 0.055 0.000 2.389 225 I HA 0.878 5.028 4.170 -0.034 0.000 0.288 225 I C 0.028 176.178 176.117 0.055 0.000 0.999 225 I CA -0.793 60.563 61.300 0.093 0.000 1.129 225 I CB 1.441 39.474 38.000 0.055 0.000 1.288 225 I HN 0.862 nan 8.210 nan 0.000 0.444 226 A N 6.429 129.331 122.820 0.137 0.000 2.287 226 A HA 0.606 4.905 4.320 -0.034 0.000 0.317 226 A C -0.299 177.337 177.584 0.088 0.000 1.220 226 A CA -0.629 51.456 52.037 0.078 0.000 0.835 226 A CB 0.895 20.003 19.000 0.179 0.000 1.180 226 A HN 0.836 nan 8.150 nan 0.000 0.500 227 Q N 1.231 121.002 119.800 -0.048 0.000 2.222 227 Q HA 0.784 5.104 4.340 -0.034 0.000 0.252 227 Q C -1.066 174.854 176.000 -0.133 0.000 0.926 227 Q CA -0.561 55.152 55.803 -0.150 0.000 0.899 227 Q CB 1.465 30.078 28.738 -0.208 0.000 1.250 227 Q HN 0.818 nan 8.270 nan 0.000 0.441 228 F N -1.849 118.022 119.950 -0.131 0.000 2.581 228 F HA 0.481 4.987 4.527 -0.034 0.000 0.311 228 F C -1.486 174.313 175.800 -0.001 0.000 1.113 228 F CA -1.064 56.870 58.000 -0.109 0.000 0.935 228 F CB 1.643 40.627 39.000 -0.027 0.000 1.232 228 F HN 0.749 nan 8.300 nan 0.000 0.445 229 H N 2.953 122.051 119.070 0.046 0.000 2.539 229 H HA 0.443 4.978 4.556 -0.034 0.000 0.332 229 H C -1.708 173.746 175.328 0.210 0.000 1.031 229 H CA -0.840 55.266 56.048 0.097 0.000 1.206 229 H CB 1.164 30.988 29.762 0.103 0.000 1.446 229 H HN 0.768 nan 8.280 nan 0.000 0.496 230 D N 3.531 124.029 120.400 0.163 0.000 2.498 230 D HA 0.563 5.183 4.640 -0.034 0.000 0.247 230 D C -0.984 175.188 176.300 -0.213 0.000 1.070 230 D CA -0.357 53.606 54.000 -0.062 0.000 0.842 230 D CB 2.165 42.954 40.800 -0.018 0.000 1.361 230 D HN 0.704 nan 8.370 nan 0.000 0.484 231 A N 0.827 123.458 122.820 -0.316 0.000 2.612 231 A HA 0.539 4.839 4.320 -0.034 0.000 0.293 231 A C -1.043 176.411 177.584 -0.216 0.000 1.075 231 A CA -0.571 51.320 52.037 -0.242 0.000 0.680 231 A CB 0.809 19.740 19.000 -0.116 0.000 1.279 231 A HN 0.333 nan 8.150 nan 0.000 0.411 232 F N 0.431 120.354 119.950 -0.044 0.000 2.721 232 F HA 0.123 4.630 4.527 -0.034 0.000 0.301 232 F C 2.258 178.011 175.800 -0.079 0.000 1.096 232 F CA 1.371 59.306 58.000 -0.110 0.000 1.308 232 F CB 0.503 39.410 39.000 -0.156 0.000 1.086 232 F HN 0.635 nan 8.300 nan 0.000 0.587 233 T N -3.944 110.719 114.554 0.183 0.000 3.044 233 T HA 0.120 4.449 4.350 -0.034 0.000 0.260 233 T C 0.620 175.456 174.700 0.227 0.000 1.019 233 T CA 0.175 62.398 62.100 0.205 0.000 0.921 233 T CB -0.559 68.386 68.868 0.129 0.000 1.053 233 T HN 0.051 nan 8.240 nan 0.000 0.533 234 T N -0.165 114.501 114.554 0.187 0.000 2.842 234 T HA 0.543 4.873 4.350 -0.034 0.000 0.308 234 T C 0.548 175.230 174.700 -0.029 0.000 1.041 234 T CA -0.894 61.260 62.100 0.090 0.000 0.964 234 T CB 1.985 70.921 68.868 0.114 0.000 0.972 234 T HN -0.018 nan 8.240 nan 0.000 0.460 235 K N 1.450 121.643 120.400 -0.345 0.000 2.062 235 K HA 0.147 4.446 4.320 -0.034 0.000 0.205 235 K C 0.183 176.374 176.600 -0.681 0.000 1.051 235 K CA 1.280 57.095 56.287 -0.787 0.000 0.941 235 K CB -0.031 31.486 32.500 -1.639 0.000 0.719 235 K HN 0.644 nan 8.250 nan 0.000 0.440 236 F N 0.071 120.045 119.950 0.040 0.000 2.772 236 F HA 0.391 4.898 4.527 -0.034 0.000 0.302 236 F C 0.079 175.909 175.800 0.050 0.000 1.136 236 F CA -1.032 56.989 58.000 0.036 0.000 1.322 236 F CB 0.040 39.049 39.000 0.016 0.000 0.967 236 F HN -0.194 nan 8.300 nan 0.000 0.513 237 A N 0.733 123.640 122.820 0.145 0.000 2.366 237 A HA 0.344 4.643 4.320 -0.034 0.000 0.272 237 A C 0.325 177.974 177.584 0.109 0.000 1.135 237 A CA -0.302 51.812 52.037 0.127 0.000 0.804 237 A CB 0.216 19.295 19.000 0.132 0.000 1.064 237 A HN 0.433 nan 8.150 nan 0.000 0.499 238 E N 0.936 121.185 120.200 0.082 0.000 2.345 238 E HA 0.415 4.745 4.350 -0.034 0.000 0.259 238 E C 0.598 177.249 176.600 0.085 0.000 1.117 238 E CA -0.010 56.433 56.400 0.072 0.000 0.913 238 E CB 0.706 30.428 29.700 0.037 0.000 1.057 238 E HN 0.778 nan 8.360 nan 0.000 0.432 239 T N -0.812 113.803 114.554 0.102 0.000 2.923 239 T HA 0.833 5.163 4.350 -0.034 0.000 0.281 239 T C 0.365 175.152 174.700 0.145 0.000 0.995 239 T CA -0.051 62.136 62.100 0.145 0.000 0.985 239 T CB 1.673 70.608 68.868 0.112 0.000 1.114 239 T HN 0.641 nan 8.240 nan 0.000 0.548 240 G N -0.357 108.600 108.800 0.261 0.000 2.336 240 G HA2 0.463 4.403 3.960 -0.034 0.000 0.286 240 G HA3 0.463 4.403 3.960 -0.034 0.000 0.286 240 G C -2.138 173.073 174.900 0.519 0.000 1.269 240 G CA -0.711 44.575 45.100 0.310 0.000 0.873 240 G HN 1.033 nan 8.290 nan 0.000 0.494 241 F N 0.747 120.855 119.950 0.263 0.000 2.656 241 F HA 0.532 5.045 4.527 -0.022 0.000 0.326 241 F C -1.593 174.267 175.800 0.100 0.000 1.109 241 F CA -0.556 57.545 58.000 0.169 0.000 1.086 241 F CB 1.674 40.763 39.000 0.149 0.000 1.324 241 F HN 0.555 nan 8.300 nan 0.000 0.511 242 E N 5.424 125.599 120.200 -0.042 0.000 2.278 242 E HA 0.578 4.907 4.350 -0.034 0.000 0.272 242 E C -1.667 174.718 176.600 -0.358 0.000 0.890 242 E CA -1.110 55.218 56.400 -0.120 0.000 0.770 242 E CB 2.959 32.618 29.700 -0.067 0.000 1.212 242 E HN 0.278 nan 8.360 nan 0.000 0.415 243 V N 2.189 121.918 119.914 -0.309 0.000 2.398 243 V HA 0.298 4.398 4.120 -0.034 0.000 0.286 243 V C -0.734 175.086 176.094 -0.456 0.000 1.026 243 V CA -0.829 61.281 62.300 -0.317 0.000 0.868 243 V CB 0.673 32.426 31.823 -0.116 0.000 0.982 243 V HN 0.649 nan 8.190 nan 0.000 0.443 244 H N 2.543 121.596 119.070 -0.028 0.000 2.541 244 H HA 0.695 5.234 4.556 -0.029 0.000 0.316 244 H C 0.552 175.864 175.328 -0.027 0.000 1.043 244 H CA 0.142 56.179 56.048 -0.018 0.000 1.232 244 H CB 1.641 31.395 29.762 -0.014 0.000 1.406 244 H HN 0.887 nan 8.280 nan 0.000 0.469 245 G N 0.367 109.208 108.800 0.068 0.000 2.887 245 G HA2 0.219 4.159 3.960 -0.034 0.000 0.277 245 G HA3 0.219 4.159 3.960 -0.034 0.000 0.277 245 G C 1.008 175.927 174.900 0.030 0.000 1.346 245 G CA -0.302 44.814 45.100 0.027 0.000 1.058 245 G HN 0.603 nan 8.290 nan 0.000 0.535 246 T N -2.486 112.075 114.554 0.012 0.000 2.951 246 T HA 0.023 4.352 4.350 -0.034 0.000 0.268 246 T C 1.151 175.857 174.700 0.009 0.000 1.073 246 T CA 1.616 63.721 62.100 0.009 0.000 1.134 246 T CB 0.019 68.888 68.868 0.002 0.000 0.884 246 T HN 0.530 nan 8.240 nan 0.000 0.479 247 E N 0.454 120.658 120.200 0.008 0.000 2.693 247 E HA 0.509 4.839 4.350 -0.034 0.000 0.214 247 E C 0.549 177.155 176.600 0.010 0.000 0.990 247 E CA -0.455 55.949 56.400 0.006 0.000 1.047 247 E CB 1.155 30.855 29.700 -0.000 0.000 1.039 247 E HN 0.616 nan 8.360 nan 0.000 0.475 248 G N 0.024 108.836 108.800 0.020 0.000 2.321 248 G HA2 0.235 4.175 3.960 -0.034 0.000 0.298 248 G HA3 0.235 4.175 3.960 -0.034 0.000 0.298 248 G C -1.290 173.637 174.900 0.045 0.000 1.385 248 G CA -0.704 44.412 45.100 0.027 0.000 0.856 248 G HN -0.063 nan 8.290 nan 0.000 0.584 249 S N -0.580 115.152 115.700 0.054 0.000 2.594 249 S HA 0.640 5.090 4.470 -0.034 0.000 0.296 249 S C -0.459 174.140 174.600 -0.001 0.000 1.124 249 S CA -0.511 57.728 58.200 0.065 0.000 1.011 249 S CB 1.252 64.598 63.200 0.243 0.000 1.016 249 S HN 0.600 nan 8.310 nan 0.000 0.485 250 L N 3.922 125.104 121.223 -0.068 0.000 2.275 250 L HA 0.581 4.900 4.340 -0.034 0.000 0.288 250 L C -0.638 176.206 176.870 -0.044 0.000 1.046 250 L CA -0.210 54.605 54.840 -0.042 0.000 0.805 250 L CB 0.663 42.705 42.059 -0.029 0.000 1.193 250 L HN 0.555 nan 8.230 nan 0.000 0.426 251 I N 3.013 123.589 120.570 0.009 0.000 2.464 251 I HA 0.313 4.463 4.170 -0.034 0.000 0.277 251 I C 0.710 176.861 176.117 0.056 0.000 1.040 251 I CA -0.361 60.969 61.300 0.049 0.000 1.153 251 I CB 1.312 39.354 38.000 0.070 0.000 1.274 251 I HN 0.655 nan 8.210 nan 0.000 0.469 252 G N 5.876 114.735 108.800 0.099 0.000 2.364 252 G HA2 0.448 4.388 3.960 -0.034 0.000 0.267 252 G HA3 0.448 4.388 3.960 -0.034 0.000 0.267 252 G C -0.170 174.783 174.900 0.089 0.000 1.233 252 G CA -0.398 44.744 45.100 0.069 0.000 0.885 252 G HN 0.558 nan 8.290 nan 0.000 0.490 253 R N 1.607 122.130 120.500 0.038 0.000 2.494 253 R HA 0.299 4.618 4.340 -0.034 0.000 0.305 253 R C 0.413 176.729 176.300 0.028 0.000 0.959 253 R CA -0.690 55.432 56.100 0.036 0.000 0.864 253 R CB 1.261 31.571 30.300 0.017 0.000 1.159 253 R HN 0.921 nan 8.270 nan 0.000 0.446 254 N N 1.703 120.429 118.700 0.044 0.000 2.746 254 N HA -0.179 4.541 4.740 -0.034 0.000 0.250 254 N C -0.499 175.028 175.510 0.028 0.000 1.055 254 N CA 0.239 53.316 53.050 0.044 0.000 0.699 254 N CB -0.059 38.452 38.487 0.039 0.000 0.919 254 N HN 0.371 nan 8.380 nan 0.000 0.548 255 V N 0.818 120.749 119.914 0.030 0.000 3.411 255 V HA 0.244 4.343 4.120 -0.034 0.000 0.287 255 V C 1.171 177.278 176.094 0.022 0.000 1.543 255 V CA 0.005 62.300 62.300 -0.008 0.000 1.028 255 V CB 0.588 32.373 31.823 -0.063 0.000 0.840 255 V HN 0.378 nan 8.190 nan 0.000 0.435 256 M N 1.470 121.059 119.600 -0.018 0.000 2.431 256 M HA 0.276 4.735 4.480 -0.034 0.000 0.237 256 M C 1.040 177.302 176.300 -0.062 0.000 1.130 256 M CA 0.423 55.617 55.300 -0.177 0.000 1.002 256 M CB -0.781 31.502 32.600 -0.529 0.000 1.524 256 M HN 0.569 nan 8.290 nan 0.000 0.482 257 T N -2.404 112.165 114.554 0.023 0.000 2.810 257 T HA 0.277 4.607 4.350 -0.034 0.000 0.277 257 T C 1.013 175.743 174.700 0.049 0.000 0.973 257 T CA -0.426 61.730 62.100 0.093 0.000 0.949 257 T CB 1.677 70.608 68.868 0.105 0.000 1.075 257 T HN 0.256 nan 8.240 nan 0.000 0.537 258 Q N -0.327 119.505 119.800 0.054 0.000 2.250 258 Q HA 0.109 4.428 4.340 -0.034 0.000 0.200 258 Q C 0.327 176.128 176.000 -0.332 0.000 0.941 258 Q CA 0.617 56.336 55.803 -0.140 0.000 0.872 258 Q CB 0.167 28.764 28.738 -0.234 0.000 0.965 258 Q HN 0.553 nan 8.270 nan 0.000 0.480 259 K N 1.821 122.212 120.400 -0.016 0.000 2.295 259 K HA 0.092 4.391 4.320 -0.034 0.000 0.270 259 K C -2.282 174.339 176.600 0.034 0.000 1.011 259 K CA -1.395 54.974 56.287 0.137 0.000 0.953 259 K CB 0.353 33.017 32.500 0.272 0.000 0.956 259 K HN -0.108 nan 8.250 nan 0.000 0.477 260 P HA 0.022 nan 4.420 nan 0.000 0.214 260 P C -0.389 176.924 177.300 0.021 0.000 1.807 260 P CA -0.245 62.859 63.100 0.007 0.000 0.921 260 P CB -0.176 31.534 31.700 0.017 0.000 1.835 261 V N -2.669 117.264 119.914 0.032 0.000 3.109 261 V HA 0.991 5.090 4.120 -0.034 0.000 0.317 261 V C 0.333 176.426 176.094 -0.001 0.000 1.074 261 V CA -0.239 62.076 62.300 0.025 0.000 1.033 261 V CB 0.843 32.696 31.823 0.050 0.000 1.111 261 V HN 0.524 nan 8.190 nan 0.000 0.458 262 G N 1.085 109.883 108.800 -0.003 0.000 2.484 262 G HA2 0.413 4.352 3.960 -0.034 0.000 0.685 262 G HA3 0.413 4.352 3.960 -0.034 0.000 0.685 262 G C -0.551 174.329 174.900 -0.034 0.000 1.294 262 G CA -0.317 44.773 45.100 -0.017 0.000 0.879 262 G HN 2.036 nan 8.290 nan 0.000 0.646 263 T N -2.193 112.344 114.554 -0.028 0.000 2.885 263 T HA 0.782 5.111 4.350 -0.034 0.000 0.285 263 T C -0.441 174.236 174.700 -0.037 0.000 1.019 263 T CA -0.777 61.305 62.100 -0.030 0.000 1.010 263 T CB 2.373 71.234 68.868 -0.012 0.000 1.022 263 T HN 1.424 nan 8.240 nan 0.000 0.466 264 V N 2.425 122.313 119.914 -0.044 0.000 2.444 264 V HA 0.544 4.644 4.120 -0.034 0.000 0.294 264 V C -0.054 176.026 176.094 -0.023 0.000 1.022 264 V CA -0.693 61.582 62.300 -0.042 0.000 0.850 264 V CB 1.741 33.520 31.823 -0.073 0.000 0.992 264 V HN 1.142 nan 8.190 nan 0.000 0.426 265 T N 5.962 120.511 114.554 -0.008 0.000 2.797 265 T HA 0.513 4.843 4.350 -0.034 0.000 0.279 265 T C -0.295 174.405 174.700 0.000 0.000 0.991 265 T CA -0.372 61.727 62.100 -0.001 0.000 0.979 265 T CB 1.390 70.264 68.868 0.009 0.000 0.943 265 T HN 0.388 nan 8.240 nan 0.000 0.444 266 L N 4.135 125.356 121.223 -0.003 0.000 2.313 266 L HA 0.405 4.724 4.340 -0.034 0.000 0.282 266 L C 0.271 177.148 176.870 0.011 0.000 1.092 266 L CA -0.350 54.490 54.840 0.001 0.000 0.831 266 L CB 0.477 42.533 42.059 -0.005 0.000 1.159 266 L HN 0.477 nan 8.230 nan 0.000 0.442 267 R N 4.019 124.532 120.500 0.021 0.000 2.246 267 R HA 0.301 4.621 4.340 -0.034 0.000 0.332 267 R C -0.731 175.584 176.300 0.024 0.000 0.974 267 R CA -0.573 55.543 56.100 0.027 0.000 0.837 267 R CB 0.944 31.270 30.300 0.045 0.000 1.145 267 R HN 0.670 nan 8.270 nan 0.000 0.467 268 N N 1.410 120.119 118.700 0.015 0.000 3.455 268 N HA 0.305 5.024 4.740 -0.034 0.000 0.358 268 N C 0.558 176.074 175.510 0.009 0.000 1.580 268 N CA -0.597 52.460 53.050 0.012 0.000 0.692 268 N CB -0.138 38.353 38.487 0.007 0.000 1.978 268 N HN 0.199 nan 8.380 nan 0.000 0.651 269 A N -0.543 122.280 122.820 0.006 0.000 1.933 269 A HA -0.199 4.101 4.320 -0.034 0.000 0.218 269 A C 1.766 179.351 177.584 0.002 0.000 1.175 269 A CA 1.809 53.849 52.037 0.004 0.000 0.628 269 A CB -1.132 17.869 19.000 0.002 0.000 0.814 269 A HN 0.796 nan 8.150 nan 0.000 0.444 270 E N -0.104 120.097 120.200 0.002 0.000 2.086 270 E HA -0.064 4.265 4.350 -0.034 0.000 0.205 270 E C 1.204 177.805 176.600 0.002 0.000 1.027 270 E CA 2.198 58.598 56.400 0.001 0.000 0.830 270 E CB -0.385 29.315 29.700 -0.000 0.000 0.751 270 E HN 0.695 nan 8.360 nan 0.000 0.456 271 G N -0.135 108.668 108.800 0.004 0.000 2.272 271 G HA2 -0.022 3.918 3.960 -0.034 0.000 0.068 271 G HA3 -0.022 3.918 3.960 -0.034 0.000 0.068 271 G C -1.203 173.701 174.900 0.007 0.000 1.073 271 G CA -0.099 45.004 45.100 0.004 0.000 1.154 271 G HN 0.219 nan 8.290 nan 0.000 0.429 272 E N -0.058 120.146 120.200 0.005 0.000 2.256 272 E HA 0.589 4.919 4.350 -0.034 0.000 0.268 272 E C -1.279 175.322 176.600 0.003 0.000 0.877 272 E CA -0.497 55.907 56.400 0.006 0.000 0.757 272 E CB 2.158 31.863 29.700 0.008 0.000 1.183 272 E HN 0.580 nan 8.360 nan 0.000 0.418 273 S N 3.489 119.189 115.700 0.001 0.000 2.736 273 S HA 0.135 4.585 4.470 -0.034 0.000 0.285 273 S C -0.852 173.745 174.600 -0.005 0.000 1.163 273 S CA -0.923 57.276 58.200 -0.003 0.000 1.025 273 S CB 0.813 64.011 63.200 -0.004 0.000 1.030 273 S HN 0.363 nan 8.310 nan 0.000 0.486 274 Q N 4.348 124.144 119.800 -0.006 0.000 2.274 274 Q HA 0.193 4.513 4.340 -0.034 0.000 0.280 274 Q C 0.210 176.201 176.000 -0.015 0.000 1.047 274 Q CA 0.336 56.132 55.803 -0.011 0.000 0.907 274 Q CB 0.259 28.991 28.738 -0.009 0.000 1.171 274 Q HN 0.665 nan 8.270 nan 0.000 0.381 275 L N 3.939 125.149 121.223 -0.021 0.000 2.479 275 L HA 0.352 4.672 4.340 -0.034 0.000 0.248 275 L C -1.710 175.146 176.870 -0.025 0.000 1.205 275 L CA -1.964 52.861 54.840 -0.024 0.000 0.817 275 L CB -0.490 41.550 42.059 -0.032 0.000 1.162 275 L HN 0.452 nan 8.230 nan 0.000 0.486 276 P HA 0.289 nan 4.420 nan 0.000 0.287 276 P C -1.203 176.082 177.300 -0.025 0.000 1.307 276 P CA 0.021 63.110 63.100 -0.020 0.000 0.777 276 P CB 0.670 32.361 31.700 -0.016 0.000 0.883 277 L N 3.146 124.355 121.223 -0.024 0.000 2.294 277 L HA 0.320 4.640 4.340 -0.034 0.000 0.283 277 L C 0.159 177.019 176.870 -0.017 0.000 1.015 277 L CA -0.470 54.353 54.840 -0.028 0.000 0.831 277 L CB 1.417 43.453 42.059 -0.038 0.000 1.217 277 L HN 0.229 nan 8.230 nan 0.000 0.420 278 D N 5.302 125.693 120.400 -0.014 0.000 2.524 278 D HA 0.199 4.818 4.640 -0.034 0.000 0.222 278 D C -1.904 174.394 176.300 -0.003 0.000 1.142 278 D CA -1.051 52.946 54.000 -0.005 0.000 0.973 278 D CB 0.771 41.571 40.800 -0.001 0.000 1.025 278 D HN 0.222 nan 8.370 nan 0.000 0.519 279 P HA 0.275 nan 4.420 nan 0.000 0.256 279 P C -0.610 176.701 177.300 0.018 0.000 1.689 279 P CA -0.419 62.681 63.100 0.001 0.000 1.124 279 P CB 0.701 32.403 31.700 0.003 0.000 1.766 280 A N 3.426 126.255 122.820 0.015 0.000 2.272 280 A HA 0.271 4.571 4.320 -0.034 0.000 0.275 280 A C 0.581 178.192 177.584 0.045 0.000 1.096 280 A CA -0.608 51.449 52.037 0.033 0.000 0.822 280 A CB 0.150 19.166 19.000 0.027 0.000 1.088 280 A HN 0.479 nan 8.150 nan 0.000 0.495 281 N N -0.203 118.549 118.700 0.087 0.000 2.483 281 N HA 0.057 4.777 4.740 -0.034 0.000 0.264 281 N C 0.717 176.254 175.510 0.045 0.000 1.197 281 N CA -0.106 53.029 53.050 0.142 0.000 0.927 281 N CB 0.658 39.291 38.487 0.243 0.000 1.065 281 N HN 0.464 nan 8.380 nan 0.000 0.461 282 L N 4.615 125.782 121.223 -0.093 0.000 2.046 282 L HA -0.138 4.182 4.340 -0.034 0.000 0.208 282 L C 1.400 178.091 176.870 -0.299 0.000 1.077 282 L CA 1.655 56.309 54.840 -0.310 0.000 0.747 282 L CB -0.664 41.027 42.059 -0.612 0.000 0.896 282 L HN 0.667 nan 8.230 nan 0.000 0.432 283 Y N -0.970 119.302 120.300 -0.047 0.000 2.365 283 Y HA -0.052 4.482 4.550 -0.026 0.000 0.293 283 Y C 2.384 178.267 175.900 -0.028 0.000 1.119 283 Y CA 0.340 58.411 58.100 -0.048 0.000 1.203 283 Y CB -0.498 37.932 38.460 -0.049 0.000 1.026 283 Y HN 0.189 nan 8.280 nan 0.000 0.549 284 E N 0.183 120.495 120.200 0.186 0.000 2.065 284 E HA -0.221 4.109 4.350 -0.034 0.000 0.201 284 E C 1.956 178.603 176.600 0.077 0.000 1.016 284 E CA 2.151 58.621 56.400 0.116 0.000 0.818 284 E CB -0.597 29.175 29.700 0.121 0.000 0.749 284 E HN 0.450 nan 8.360 nan 0.000 0.453 285 T N 1.378 115.961 114.554 0.048 0.000 2.684 285 T HA -0.175 4.155 4.350 -0.034 0.000 0.267 285 T C 2.086 176.804 174.700 0.029 0.000 1.036 285 T CA 1.427 63.544 62.100 0.029 0.000 1.148 285 T CB -0.347 68.516 68.868 -0.009 0.000 0.863 285 T HN 0.312 nan 8.240 nan 0.000 0.436 286 A N 1.640 124.467 122.820 0.012 0.000 1.865 286 A HA -0.049 4.251 4.320 -0.034 0.000 0.217 286 A C 2.282 179.899 177.584 0.054 0.000 1.191 286 A CA 1.255 53.309 52.037 0.027 0.000 0.623 286 A CB -0.742 18.272 19.000 0.023 0.000 0.826 286 A HN 0.354 nan 8.150 nan 0.000 0.444 287 L N -1.047 120.175 121.223 -0.002 0.000 2.131 287 L HA -0.050 4.269 4.340 -0.034 0.000 0.206 287 L C 3.079 179.920 176.870 -0.048 0.000 1.087 287 L CA 1.666 56.441 54.840 -0.109 0.000 0.767 287 L CB -1.841 40.067 42.059 -0.251 0.000 0.917 287 L HN 0.468 nan 8.230 nan 0.000 0.441 288 A N 0.676 123.556 122.820 0.099 0.000 1.894 288 A HA -0.330 3.970 4.320 -0.034 0.000 0.220 288 A C 2.486 180.168 177.584 0.163 0.000 1.237 288 A CA 2.754 54.901 52.037 0.183 0.000 0.660 288 A CB -0.900 18.176 19.000 0.128 0.000 0.835 288 A HN 0.423 nan 8.150 nan 0.000 0.461 289 A N -2.403 120.487 122.820 0.117 0.000 1.969 289 A HA 0.047 4.346 4.320 -0.034 0.000 0.218 289 A C 2.041 179.692 177.584 0.112 0.000 1.169 289 A CA 1.505 53.604 52.037 0.104 0.000 0.635 289 A CB -0.598 18.449 19.000 0.079 0.000 0.810 289 A HN 0.610 nan 8.150 nan 0.000 0.445 290 F N 0.100 120.055 119.950 0.008 0.000 2.146 290 F HA -0.148 4.357 4.527 -0.037 0.000 0.298 290 F C 2.547 178.378 175.800 0.051 0.000 1.096 290 F CA 1.915 59.929 58.000 0.023 0.000 1.275 290 F CB -0.175 38.862 39.000 0.062 0.000 1.008 290 F HN 0.341 nan 8.300 nan 0.000 0.480 291 H N -0.380 118.890 119.070 0.334 0.000 2.319 291 H HA -0.138 4.397 4.556 -0.034 0.000 0.297 291 H C 2.439 177.804 175.328 0.062 0.000 1.097 291 H CA 1.641 57.819 56.048 0.216 0.000 1.285 291 H CB -0.963 28.933 29.762 0.224 0.000 1.368 291 H HN 0.238 nan 8.280 nan 0.000 0.495 292 S N 1.064 116.870 115.700 0.177 0.000 2.351 292 S HA -0.176 4.274 4.470 -0.034 0.000 0.220 292 S C 2.546 177.140 174.600 -0.010 0.000 1.035 292 S CA 1.039 59.304 58.200 0.109 0.000 1.031 292 S CB -0.719 62.548 63.200 0.112 0.000 0.928 292 S HN 0.586 nan 8.310 nan 0.000 0.433 293 A N 2.043 124.798 122.820 -0.108 0.000 1.906 293 A HA -0.257 4.043 4.320 -0.034 0.000 0.222 293 A C 2.154 179.551 177.584 -0.312 0.000 1.282 293 A CA 2.276 54.160 52.037 -0.255 0.000 0.675 293 A CB -1.219 17.482 19.000 -0.498 0.000 0.838 293 A HN 0.524 nan 8.150 nan 0.000 0.469 294 I N -1.075 119.258 120.570 -0.395 0.000 2.286 294 I HA -0.238 3.911 4.170 -0.034 0.000 0.248 294 I C 2.423 178.405 176.117 -0.226 0.000 1.115 294 I CA 1.717 62.745 61.300 -0.453 0.000 1.392 294 I CB -0.488 37.216 38.000 -0.493 0.000 1.065 294 I HN 0.398 nan 8.210 nan 0.000 0.418 295 E N 0.526 120.641 120.200 -0.141 0.000 2.204 295 E HA -0.130 4.200 4.350 -0.034 0.000 0.195 295 E C 1.581 177.995 176.600 -0.311 0.000 0.990 295 E CA 1.182 57.505 56.400 -0.130 0.000 0.821 295 E CB -0.034 29.673 29.700 0.012 0.000 0.750 295 E HN 0.628 nan 8.360 nan 0.000 0.477 296 G N -0.443 108.150 108.800 -0.345 0.000 2.227 296 G HA2 -0.144 3.796 3.960 -0.034 0.000 0.168 296 G HA3 -0.144 3.796 3.960 -0.034 0.000 0.168 296 G C -0.122 174.546 174.900 -0.387 0.000 1.006 296 G CA -0.339 44.529 45.100 -0.386 0.000 0.684 296 G HN 0.216 nan 8.290 nan 0.000 0.489 297 H N 0.734 119.783 119.070 -0.034 0.000 2.421 297 H HA 0.550 5.085 4.556 -0.035 0.000 0.241 297 H C 1.154 176.469 175.328 -0.023 0.000 1.428 297 H CA 0.780 56.817 56.048 -0.019 0.000 1.136 297 H CB 0.128 29.887 29.762 -0.005 0.000 1.612 297 H HN 1.201 nan 8.280 nan 0.000 0.537 298 G N 0.546 109.370 108.800 0.040 0.000 2.214 298 G HA2 -0.107 3.833 3.960 -0.034 0.000 0.200 298 G HA3 -0.107 3.833 3.960 -0.034 0.000 0.200 298 G C -1.026 173.863 174.900 -0.017 0.000 1.126 298 G CA -0.728 44.387 45.100 0.026 0.000 1.284 298 G HN 0.329 nan 8.290 nan 0.000 0.493 299 Q N 0.056 119.843 119.800 -0.022 0.000 2.594 299 Q HA 0.445 4.765 4.340 -0.034 0.000 0.278 299 Q C -3.050 172.933 176.000 -0.027 0.000 0.961 299 Q CA -1.387 54.397 55.803 -0.032 0.000 0.844 299 Q CB 3.116 31.862 28.738 0.012 0.000 1.475 299 Q HN 0.437 nan 8.270 nan 0.000 0.389 300 P HA 0.168 nan 4.420 nan 0.000 0.278 300 P C 0.203 177.550 177.300 0.079 0.000 1.238 300 P CA -0.027 63.109 63.100 0.059 0.000 0.794 300 P CB 0.819 32.618 31.700 0.166 0.000 0.955 301 S N 0.859 116.605 115.700 0.076 0.000 2.408 301 S HA -0.183 4.266 4.470 -0.034 0.000 0.241 301 S C 0.937 175.546 174.600 0.014 0.000 1.080 301 S CA 1.999 60.209 58.200 0.016 0.000 1.109 301 S CB -0.569 62.620 63.200 -0.018 0.000 0.966 301 S HN 0.772 nan 8.310 nan 0.000 0.449 302 A N 1.077 123.946 122.820 0.082 0.000 2.335 302 A HA 0.597 4.896 4.320 -0.034 0.000 0.304 302 A C 0.243 177.925 177.584 0.163 0.000 1.118 302 A CA -0.803 51.310 52.037 0.126 0.000 0.757 302 A CB 1.045 20.160 19.000 0.192 0.000 1.188 302 A HN 0.298 nan 8.150 nan 0.000 0.460 303 T N 0.231 114.877 114.554 0.153 0.000 2.770 303 T HA 0.461 4.790 4.350 -0.034 0.000 0.281 303 T C 1.543 176.341 174.700 0.163 0.000 0.981 303 T CA 0.126 62.314 62.100 0.146 0.000 0.955 303 T CB 0.758 69.701 68.868 0.126 0.000 1.060 303 T HN 0.962 nan 8.240 nan 0.000 0.531 304 G N -0.391 108.492 108.800 0.139 0.000 2.448 304 G HA2 -0.117 3.822 3.960 -0.034 0.000 0.219 304 G HA3 -0.117 3.822 3.960 -0.034 0.000 0.219 304 G C 1.240 176.217 174.900 0.128 0.000 1.127 304 G CA 0.463 45.637 45.100 0.124 0.000 0.766 304 G HN 0.757 nan 8.290 nan 0.000 0.552 305 E N 0.683 120.971 120.200 0.148 0.000 2.112 305 E HA 0.015 4.345 4.350 -0.034 0.000 0.190 305 E C 2.111 178.891 176.600 0.299 0.000 0.979 305 E CA 0.736 57.244 56.400 0.180 0.000 0.814 305 E CB -0.060 29.760 29.700 0.199 0.000 0.762 305 E HN 0.186 nan 8.360 nan 0.000 0.460 306 D N 0.153 120.724 120.400 0.285 0.000 2.149 306 D HA -0.165 4.455 4.640 -0.034 0.000 0.194 306 D C 1.978 178.468 176.300 0.317 0.000 1.001 306 D CA 1.601 55.779 54.000 0.297 0.000 0.849 306 D CB -0.651 40.286 40.800 0.228 0.000 0.939 306 D HN 0.336 nan 8.370 nan 0.000 0.449 307 G N 0.377 109.344 108.800 0.277 0.000 2.422 307 G HA2 -0.171 3.769 3.960 -0.034 0.000 0.218 307 G HA3 -0.171 3.769 3.960 -0.034 0.000 0.218 307 G C 1.697 176.699 174.900 0.170 0.000 1.140 307 G CA 0.657 45.911 45.100 0.255 0.000 0.775 307 G HN 0.329 nan 8.290 nan 0.000 0.545 308 V N -0.736 119.244 119.914 0.110 0.000 2.667 308 V HA -0.004 4.096 4.120 -0.034 0.000 0.252 308 V C 2.171 178.232 176.094 -0.056 0.000 1.065 308 V CA 1.444 63.739 62.300 -0.008 0.000 1.083 308 V CB -0.310 31.462 31.823 -0.084 0.000 0.692 308 V HN 0.574 nan 8.190 nan 0.000 0.468 309 W N 0.727 122.047 121.300 0.034 0.000 2.441 309 W HA -0.097 4.549 4.660 -0.024 0.000 0.302 309 W C 2.994 179.505 176.519 -0.013 0.000 1.191 309 W CA 1.776 59.124 57.345 0.006 0.000 1.327 309 W CB -0.348 29.117 29.460 0.008 0.000 1.128 309 W HN 0.394 nan 8.180 nan 0.000 0.522 310 S N 0.297 116.149 115.700 0.254 0.000 2.368 310 S HA -0.228 4.222 4.470 -0.034 0.000 0.225 310 S C 1.860 176.517 174.600 0.095 0.000 1.030 310 S CA 1.137 59.412 58.200 0.126 0.000 0.999 310 S CB -1.072 62.180 63.200 0.086 0.000 0.844 310 S HN 0.289 nan 8.310 nan 0.000 0.459 311 L N 1.478 122.761 121.223 0.101 0.000 1.970 311 L HA -0.178 4.141 4.340 -0.034 0.000 0.212 311 L C 3.056 179.933 176.870 0.011 0.000 1.071 311 L CA 1.766 56.633 54.840 0.044 0.000 0.751 311 L CB -0.998 41.078 42.059 0.029 0.000 0.889 311 L HN 0.477 nan 8.230 nan 0.000 0.432 312 A N -0.747 122.068 122.820 -0.007 0.000 1.873 312 A HA -0.267 4.033 4.320 -0.034 0.000 0.218 312 A C 2.209 179.792 177.584 -0.002 0.000 1.193 312 A CA 2.626 54.638 52.037 -0.042 0.000 0.629 312 A CB -1.173 17.750 19.000 -0.128 0.000 0.826 312 A HN 0.523 nan 8.150 nan 0.000 0.447 313 T N -0.236 114.343 114.554 0.042 0.000 2.635 313 T HA -0.101 4.229 4.350 -0.034 0.000 0.267 313 T C 1.986 176.668 174.700 -0.030 0.000 1.040 313 T CA 1.743 63.848 62.100 0.009 0.000 1.156 313 T CB -0.898 67.969 68.868 -0.002 0.000 0.863 313 T HN 0.615 nan 8.240 nan 0.000 0.430 314 G N 1.013 109.794 108.800 -0.031 0.000 2.422 314 G HA2 -0.098 3.841 3.960 -0.034 0.000 0.218 314 G HA3 -0.098 3.841 3.960 -0.034 0.000 0.218 314 G C 1.529 176.420 174.900 -0.015 0.000 1.146 314 G CA 0.407 45.482 45.100 -0.042 0.000 0.769 314 G HN 0.440 nan 8.290 nan 0.000 0.547 315 L N 0.516 121.735 121.223 -0.008 0.000 2.093 315 L HA -0.018 4.302 4.340 -0.034 0.000 0.208 315 L C 3.385 180.256 176.870 0.002 0.000 1.085 315 L CA 0.895 55.733 54.840 -0.004 0.000 0.755 315 L CB -0.359 41.693 42.059 -0.012 0.000 0.904 315 L HN 0.304 nan 8.230 nan 0.000 0.435 316 A N -0.269 122.551 122.820 0.000 0.000 1.902 316 A HA -0.144 4.155 4.320 -0.034 0.000 0.217 316 A C 2.324 179.927 177.584 0.032 0.000 1.181 316 A CA 1.633 53.676 52.037 0.010 0.000 0.623 316 A CB -0.791 18.213 19.000 0.007 0.000 0.818 316 A HN 0.186 nan 8.150 nan 0.000 0.443 317 V N -0.444 119.495 119.914 0.041 0.000 2.392 317 V HA -0.233 3.867 4.120 -0.034 0.000 0.249 317 V C 2.544 178.684 176.094 0.078 0.000 1.059 317 V CA 1.960 64.315 62.300 0.092 0.000 1.051 317 V CB -0.690 31.191 31.823 0.097 0.000 0.658 317 V HN 0.377 nan 8.190 nan 0.000 0.455 318 V N -0.316 119.626 119.914 0.047 0.000 2.358 318 V HA -0.264 3.836 4.120 -0.034 0.000 0.246 318 V C 2.427 178.542 176.094 0.036 0.000 1.047 318 V CA 2.356 64.681 62.300 0.042 0.000 1.035 318 V CB -0.526 31.315 31.823 0.029 0.000 0.658 318 V HN 0.549 nan 8.190 nan 0.000 0.452 319 K N 0.047 120.464 120.400 0.028 0.000 2.001 319 K HA -0.122 4.177 4.320 -0.034 0.000 0.208 319 K C 2.225 178.840 176.600 0.026 0.000 1.048 319 K CA 1.431 57.731 56.287 0.022 0.000 0.932 319 K CB -0.339 32.169 32.500 0.013 0.000 0.715 319 K HN 0.397 nan 8.250 nan 0.000 0.437 320 A N 1.111 123.950 122.820 0.033 0.000 1.940 320 A HA -0.143 4.157 4.320 -0.034 0.000 0.219 320 A C 2.279 179.883 177.584 0.033 0.000 1.176 320 A CA 1.965 54.022 52.037 0.033 0.000 0.631 320 A CB -0.731 18.295 19.000 0.044 0.000 0.814 320 A HN 0.501 nan 8.150 nan 0.000 0.446 321 A N -0.461 122.386 122.820 0.045 0.000 1.930 321 A HA 0.214 4.514 4.320 -0.034 0.000 0.217 321 A C 2.413 180.016 177.584 0.032 0.000 1.175 321 A CA 1.971 54.032 52.037 0.041 0.000 0.627 321 A CB -0.754 18.282 19.000 0.059 0.000 0.815 321 A HN 1.030 nan 8.150 nan 0.000 0.443 322 A N -0.771 122.067 122.820 0.030 0.000 2.030 322 A HA 0.084 4.383 4.320 -0.034 0.000 0.215 322 A C 2.273 179.869 177.584 0.019 0.000 1.164 322 A CA 1.917 53.969 52.037 0.026 0.000 0.697 322 A CB -0.779 18.236 19.000 0.025 0.000 0.827 322 A HN 0.627 nan 8.150 nan 0.000 0.457 323 T N -4.332 110.232 114.554 0.017 0.000 3.035 323 T HA 0.359 4.689 4.350 -0.034 0.000 0.259 323 T C 1.562 176.268 174.700 0.010 0.000 1.078 323 T CA 1.141 63.248 62.100 0.012 0.000 1.132 323 T CB -0.237 68.637 68.868 0.011 0.000 0.900 323 T HN 1.568 nan 8.240 nan 0.000 0.480 324 G N 0.957 109.763 108.800 0.011 0.000 2.153 324 G HA2 -0.217 3.722 3.960 -0.034 0.000 0.252 324 G HA3 -0.217 3.722 3.960 -0.034 0.000 0.252 324 G C -0.110 174.793 174.900 0.005 0.000 0.994 324 G CA 0.084 45.187 45.100 0.006 0.000 0.698 324 G HN 0.655 nan 8.290 nan 0.000 0.521 325 Q N 0.015 119.820 119.800 0.008 0.000 2.341 325 Q HA 0.658 4.978 4.340 -0.034 0.000 0.268 325 Q C 0.529 176.535 176.000 0.010 0.000 1.013 325 Q CA 0.166 55.973 55.803 0.007 0.000 0.798 325 Q CB 1.522 30.264 28.738 0.006 0.000 1.253 325 Q HN 0.984 nan 8.270 nan 0.000 0.457 326 A N 2.466 125.291 122.820 0.009 0.000 2.616 326 A HA 0.300 4.600 4.320 -0.034 0.000 0.234 326 A C -0.198 177.394 177.584 0.013 0.000 1.024 326 A CA 0.991 53.036 52.037 0.013 0.000 0.758 326 A CB 0.072 19.078 19.000 0.011 0.000 0.939 326 A HN 0.664 nan 8.150 nan 0.000 0.510 327 A N 3.045 125.875 122.820 0.017 0.000 2.356 327 A HA 0.602 4.902 4.320 -0.034 0.000 0.310 327 A C -0.003 177.587 177.584 0.009 0.000 1.075 327 A CA -0.653 51.391 52.037 0.012 0.000 0.746 327 A CB 0.663 19.671 19.000 0.013 0.000 1.221 327 A HN 0.868 nan 8.150 nan 0.000 0.443 328 E N 1.164 121.367 120.200 0.004 0.000 2.392 328 E HA 0.227 4.556 4.350 -0.034 0.000 0.259 328 E C -0.746 175.854 176.600 -0.001 0.000 1.108 328 E CA 0.069 56.471 56.400 0.004 0.000 0.916 328 E CB 1.027 30.729 29.700 0.004 0.000 0.989 328 E HN 0.558 nan 8.360 nan 0.000 0.432 329 I N 3.068 123.644 120.570 0.010 0.000 2.361 329 I HA 0.060 4.209 4.170 -0.034 0.000 0.282 329 I C -0.217 175.888 176.117 -0.020 0.000 1.075 329 I CA -0.299 61.009 61.300 0.012 0.000 1.205 329 I CB 0.400 38.442 38.000 0.071 0.000 1.406 329 I HN 0.123 nan 8.210 nan 0.000 0.481 330 E N 4.422 124.572 120.200 -0.083 0.000 2.081 330 E HA 0.160 4.490 4.350 -0.034 0.000 0.276 330 E C 0.781 177.221 176.600 -0.267 0.000 0.950 330 E CA -0.261 56.053 56.400 -0.144 0.000 0.776 330 E CB 1.787 31.433 29.700 -0.089 0.000 1.094 330 E HN 0.408 nan 8.360 nan 0.000 0.402 331 T N 2.373 116.623 114.554 -0.506 0.000 2.580 331 T HA -0.127 4.203 4.350 -0.034 0.000 0.265 331 T C 1.186 175.673 174.700 -0.355 0.000 1.063 331 T CA 2.560 64.264 62.100 -0.661 0.000 1.170 331 T CB -0.204 67.988 68.868 -1.128 0.000 0.863 331 T HN 0.867 nan 8.240 nan 0.000 0.418 332 G N -0.182 108.461 108.800 -0.261 0.000 2.148 332 G HA2 -0.099 3.840 3.960 -0.034 0.000 0.157 332 G HA3 -0.099 3.840 3.960 -0.034 0.000 0.157 332 G C -0.015 174.814 174.900 -0.117 0.000 1.012 332 G CA 0.072 45.081 45.100 -0.152 0.000 0.677 332 G HN 0.565 nan 8.290 nan 0.000 0.506 333 L N 0.000 121.145 121.223 -0.129 0.000 2.949 333 L HA 0.000 4.320 4.340 -0.034 0.000 0.249 333 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 333 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502