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 1w3x_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.016 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 V N 1.407 121.332 119.914 0.018 0.000 2.498 4 V HA 0.754 4.874 4.120 0.001 0.000 0.279 4 V C 0.678 176.784 176.094 0.020 0.000 1.048 4 V CA -0.317 61.999 62.300 0.026 0.000 0.967 4 V CB 0.751 32.592 31.823 0.031 0.000 0.988 4 V HN 0.857 nan 8.190 nan 0.000 0.473 5 S N 2.613 118.326 115.700 0.022 0.000 2.592 5 S HA 0.379 4.850 4.470 0.001 0.000 0.271 5 S C 0.413 175.021 174.600 0.014 0.000 1.326 5 S CA -0.179 58.030 58.200 0.015 0.000 1.024 5 S CB 0.954 64.163 63.200 0.014 0.000 0.921 5 S HN 1.083 nan 8.310 nan 0.000 0.527 6 K N 1.693 122.099 120.400 0.010 0.000 2.322 6 K HA 0.545 4.866 4.320 0.001 0.000 0.283 6 K C 0.032 176.638 176.600 0.010 0.000 1.042 6 K CA -0.371 55.921 56.287 0.008 0.000 0.958 6 K CB 0.238 32.744 32.500 0.009 0.000 0.984 6 K HN 0.749 nan 8.250 nan 0.000 0.473 7 A N 4.007 126.830 122.820 0.004 0.000 2.407 7 A HA 0.270 4.591 4.320 0.001 0.000 0.248 7 A C 0.214 177.813 177.584 0.024 0.000 1.082 7 A CA -0.294 51.746 52.037 0.006 0.000 0.785 7 A CB -0.223 18.763 19.000 -0.022 0.000 1.020 7 A HN 0.979 nan 8.150 nan 0.000 0.489 8 N N 0.631 119.352 118.700 0.034 0.000 2.399 8 N HA 0.378 5.119 4.740 0.001 0.000 0.259 8 N C -1.104 174.452 175.510 0.076 0.000 1.160 8 N CA 0.179 53.258 53.050 0.049 0.000 0.946 8 N CB 0.354 38.864 38.487 0.039 0.000 1.156 8 N HN 0.299 nan 8.380 nan 0.000 0.489 9 V N 5.662 125.637 119.914 0.101 0.000 2.380 9 V HA 0.344 4.464 4.120 0.001 0.000 0.272 9 V C -2.017 174.195 176.094 0.197 0.000 1.011 9 V CA -1.456 60.934 62.300 0.149 0.000 0.826 9 V CB 0.933 32.831 31.823 0.125 0.000 1.040 9 V HN 0.612 nan 8.190 nan 0.000 0.441 10 P HA 0.304 nan 4.420 nan 0.000 0.272 10 P C -0.603 176.845 177.300 0.245 0.000 1.223 10 P CA -0.354 62.841 63.100 0.159 0.000 0.784 10 P CB 0.957 32.708 31.700 0.086 0.000 0.923 11 K N 1.965 122.485 120.400 0.200 0.000 2.253 11 K HA 0.477 4.797 4.320 0.001 0.000 0.277 11 K C -0.226 176.477 176.600 0.171 0.000 1.053 11 K CA -0.374 56.054 56.287 0.236 0.000 0.892 11 K CB 0.649 33.246 32.500 0.161 0.000 1.102 11 K HN 0.410 nan 8.250 nan 0.000 0.469 12 I N 2.312 123.012 120.570 0.216 0.000 2.362 12 I HA 0.057 4.228 4.170 0.001 0.000 0.289 12 I C -0.130 176.077 176.117 0.149 0.000 0.994 12 I CA -0.835 60.527 61.300 0.104 0.000 1.158 12 I CB 1.412 39.375 38.000 -0.062 0.000 1.315 12 I HN 0.532 nan 8.210 nan 0.000 0.451 13 D N 6.520 126.978 120.400 0.096 0.000 2.344 13 D HA 0.052 4.692 4.640 0.001 0.000 0.253 13 D C 0.864 177.231 176.300 0.112 0.000 1.255 13 D CA -0.152 53.913 54.000 0.109 0.000 0.894 13 D CB 1.369 42.212 40.800 0.072 0.000 1.067 13 D HN 0.382 nan 8.370 nan 0.000 0.492 14 V N 1.861 121.880 119.914 0.175 0.000 3.649 14 V HA 0.001 4.122 4.120 0.001 0.000 0.275 14 V C 1.910 178.138 176.094 0.224 0.000 1.281 14 V CA 0.745 63.146 62.300 0.168 0.000 1.143 14 V CB -0.660 31.293 31.823 0.217 0.000 0.892 14 V HN 0.492 nan 8.190 nan 0.000 0.441 15 S N 1.548 117.397 115.700 0.248 0.000 2.383 15 S HA -0.077 4.394 4.470 0.001 0.000 0.229 15 S C 0.037 174.802 174.600 0.274 0.000 1.030 15 S CA 1.682 60.073 58.200 0.319 0.000 1.002 15 S CB -1.992 61.310 63.200 0.169 0.000 0.829 15 S HN 0.582 nan 8.310 nan 0.000 0.467 16 P HA 0.013 nan 4.420 nan 0.000 0.221 16 P C 1.191 178.544 177.300 0.087 0.000 1.145 16 P CA 0.790 63.953 63.100 0.106 0.000 0.795 16 P CB -0.251 31.484 31.700 0.058 0.000 0.775 17 L N -3.114 118.133 121.223 0.039 0.000 2.465 17 L HA -0.041 4.300 4.340 0.001 0.000 0.224 17 L C 1.521 178.292 176.870 -0.165 0.000 1.145 17 L CA 0.799 55.586 54.840 -0.088 0.000 0.834 17 L CB -0.659 41.291 42.059 -0.181 0.000 0.944 17 L HN -0.048 nan 8.230 nan 0.000 0.451 18 F N -0.443 119.542 119.950 0.058 0.000 2.776 18 F HA 0.193 4.722 4.527 0.004 0.000 0.300 18 F C 1.669 177.498 175.800 0.048 0.000 1.116 18 F CA 0.017 58.051 58.000 0.057 0.000 1.375 18 F CB -0.068 38.966 39.000 0.057 0.000 1.109 18 F HN -0.045 nan 8.300 nan 0.000 0.585 19 G N -0.999 107.913 108.800 0.185 0.000 2.990 19 G HA2 0.258 4.219 3.960 0.001 0.000 0.208 19 G HA3 0.258 4.219 3.960 0.001 0.000 0.208 19 G C -0.421 174.526 174.900 0.078 0.000 1.334 19 G CA -0.341 44.832 45.100 0.122 0.000 1.024 19 G HN -0.036 nan 8.290 nan 0.000 0.574 20 D N -0.278 120.158 120.400 0.061 0.000 2.571 20 D HA 0.122 4.763 4.640 0.001 0.000 0.239 20 D C -0.593 175.728 176.300 0.035 0.000 1.267 20 D CA -0.101 53.925 54.000 0.044 0.000 0.823 20 D CB 1.000 41.824 40.800 0.040 0.000 1.056 20 D HN 0.223 nan 8.370 nan 0.000 0.494 21 D N 1.736 122.158 120.400 0.036 0.000 2.441 21 D HA 0.036 4.676 4.640 0.001 0.000 0.221 21 D C 1.365 177.679 176.300 0.023 0.000 1.156 21 D CA -0.147 53.870 54.000 0.028 0.000 0.896 21 D CB 0.921 41.739 40.800 0.030 0.000 1.028 21 D HN -0.179 nan 8.370 nan 0.000 0.509 22 Q N 2.547 122.358 119.800 0.019 0.000 2.124 22 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 22 Q C 1.827 177.833 176.000 0.010 0.000 0.977 22 Q CA 1.288 57.099 55.803 0.014 0.000 0.850 22 Q CB -0.485 28.260 28.738 0.011 0.000 0.901 22 Q HN 0.610 nan 8.270 nan 0.000 0.429 23 A N 1.338 124.164 122.820 0.009 0.000 1.902 23 A HA -0.058 4.262 4.320 0.001 0.000 0.217 23 A C 2.387 179.974 177.584 0.005 0.000 1.181 23 A CA 1.982 54.023 52.037 0.006 0.000 0.623 23 A CB -0.755 18.248 19.000 0.006 0.000 0.818 23 A HN 0.368 nan 8.150 nan 0.000 0.443 24 A N -0.151 122.675 122.820 0.010 0.000 1.933 24 A HA -0.180 4.141 4.320 0.001 0.000 0.218 24 A C 2.103 179.691 177.584 0.007 0.000 1.175 24 A CA 1.836 53.880 52.037 0.011 0.000 0.628 24 A CB -0.438 18.574 19.000 0.021 0.000 0.814 24 A HN 0.560 nan 8.150 nan 0.000 0.444 25 K N -1.039 119.367 120.400 0.009 0.000 2.057 25 K HA -0.105 4.215 4.320 0.001 0.000 0.207 25 K C 2.047 178.642 176.600 -0.008 0.000 1.049 25 K CA 1.449 57.737 56.287 0.002 0.000 0.931 25 K CB -0.283 32.221 32.500 0.008 0.000 0.714 25 K HN 0.356 nan 8.250 nan 0.000 0.440 26 M N 0.713 120.310 119.600 -0.005 0.000 2.108 26 M HA -0.154 4.327 4.480 0.001 0.000 0.261 26 M C 1.943 178.232 176.300 -0.018 0.000 1.066 26 M CA 1.626 56.921 55.300 -0.008 0.000 1.107 26 M CB -0.858 31.740 32.600 -0.004 0.000 1.356 26 M HN 0.124 nan 8.290 nan 0.000 0.406 27 R N -0.649 119.840 120.500 -0.017 0.000 2.115 27 R HA -0.058 4.282 4.340 0.001 0.000 0.230 27 R C 2.224 178.496 176.300 -0.047 0.000 1.111 27 R CA 0.988 57.073 56.100 -0.025 0.000 0.976 27 R CB -0.434 29.857 30.300 -0.015 0.000 0.870 27 R HN 0.227 nan 8.270 nan 0.000 0.445 28 V N 1.028 120.913 119.914 -0.050 0.000 2.358 28 V HA -0.209 3.911 4.120 0.001 0.000 0.246 28 V C 2.486 178.496 176.094 -0.139 0.000 1.047 28 V CA 1.888 64.135 62.300 -0.088 0.000 1.035 28 V CB -0.704 31.081 31.823 -0.063 0.000 0.658 28 V HN 0.367 nan 8.190 nan 0.000 0.452 29 A N -0.466 122.297 122.820 -0.095 0.000 1.908 29 A HA -0.311 4.010 4.320 0.001 0.000 0.218 29 A C 2.267 179.793 177.584 -0.097 0.000 1.181 29 A CA 2.111 54.092 52.037 -0.093 0.000 0.627 29 A CB -0.596 18.390 19.000 -0.023 0.000 0.818 29 A HN 0.513 nan 8.150 nan 0.000 0.445 30 Q N -0.149 119.610 119.800 -0.068 0.000 2.124 30 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 30 Q C 2.086 178.020 176.000 -0.111 0.000 0.977 30 Q CA 2.190 57.960 55.803 -0.055 0.000 0.850 30 Q CB -0.309 28.408 28.738 -0.034 0.000 0.901 30 Q HN 0.831 nan 8.270 nan 0.000 0.429 31 Q N -0.180 119.524 119.800 -0.159 0.000 2.084 31 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 31 Q C 2.301 178.075 176.000 -0.376 0.000 0.978 31 Q CA 1.370 57.039 55.803 -0.222 0.000 0.844 31 Q CB -0.060 28.548 28.738 -0.216 0.000 0.898 31 Q HN 0.411 nan 8.270 nan 0.000 0.426 32 I N 0.813 121.087 120.570 -0.492 0.000 2.226 32 I HA -0.282 3.888 4.170 0.001 0.000 0.245 32 I C 2.059 177.874 176.117 -0.503 0.000 1.100 32 I CA 1.411 62.285 61.300 -0.710 0.000 1.374 32 I CB -0.254 37.282 38.000 -0.774 0.000 1.057 32 I HN 0.234 nan 8.210 nan 0.000 0.413 33 D N 0.932 121.170 120.400 -0.271 0.000 2.104 33 D HA -0.218 4.423 4.640 0.001 0.000 0.194 33 D C 2.180 178.369 176.300 -0.185 0.000 0.994 33 D CA 1.730 55.658 54.000 -0.120 0.000 0.830 33 D CB 0.043 40.907 40.800 0.107 0.000 0.959 33 D HN 0.308 nan 8.370 nan 0.000 0.452 34 A N 0.426 123.158 122.820 -0.148 0.000 1.883 34 A HA -0.008 4.313 4.320 0.001 0.000 0.217 34 A C 2.398 179.895 177.584 -0.144 0.000 1.186 34 A CA 2.403 54.371 52.037 -0.115 0.000 0.624 34 A CB -1.214 17.734 19.000 -0.086 0.000 0.822 34 A HN 0.357 nan 8.150 nan 0.000 0.444 35 A N -0.708 121.998 122.820 -0.191 0.000 1.930 35 A HA -0.037 4.284 4.320 0.001 0.000 0.217 35 A C 2.400 179.897 177.584 -0.144 0.000 1.175 35 A CA 1.979 53.945 52.037 -0.119 0.000 0.627 35 A CB -0.770 18.173 19.000 -0.095 0.000 0.815 35 A HN 0.457 nan 8.150 nan 0.000 0.443 36 S N -0.449 115.060 115.700 -0.318 0.000 2.402 36 S HA -0.101 4.369 4.470 0.001 0.000 0.229 36 S C 1.912 176.317 174.600 -0.326 0.000 1.021 36 S CA 1.300 59.226 58.200 -0.457 0.000 0.974 36 S CB -0.209 62.281 63.200 -1.183 0.000 0.800 36 S HN 0.632 nan 8.310 nan 0.000 0.484 37 R N 0.454 120.797 120.500 -0.262 0.000 2.246 37 R HA 0.147 4.487 4.340 0.001 0.000 0.199 37 R C 1.295 177.543 176.300 -0.087 0.000 0.984 37 R CA 0.591 56.593 56.100 -0.162 0.000 1.015 37 R CB 0.045 30.259 30.300 -0.145 0.000 0.930 37 R HN 0.290 nan 8.270 nan 0.000 0.475 38 D N -0.424 119.931 120.400 -0.074 0.000 2.714 38 D HA -0.046 4.594 4.640 0.001 0.000 0.259 38 D C 1.616 177.912 176.300 -0.006 0.000 1.242 38 D CA 1.388 55.370 54.000 -0.029 0.000 1.106 38 D CB -0.157 40.633 40.800 -0.017 0.000 0.931 38 D HN -0.020 nan 8.370 nan 0.000 0.231 39 T N -2.971 111.602 114.554 0.031 0.000 3.023 39 T HA 0.248 4.598 4.350 0.001 0.000 0.266 39 T C 1.538 176.305 174.700 0.112 0.000 1.093 39 T CA 1.176 63.328 62.100 0.086 0.000 1.129 39 T CB -0.049 68.900 68.868 0.136 0.000 0.899 39 T HN 0.600 nan 8.240 nan 0.000 0.491 40 G N 0.406 109.221 108.800 0.025 0.000 2.157 40 G HA2 -0.147 3.813 3.960 0.001 0.000 0.239 40 G HA3 -0.147 3.813 3.960 0.001 0.000 0.239 40 G C -0.145 174.601 174.900 -0.257 0.000 0.982 40 G CA -0.105 44.927 45.100 -0.114 0.000 0.650 40 G HN 0.561 nan 8.290 nan 0.000 0.527 41 F N -0.002 119.933 119.950 -0.026 0.000 2.563 41 F HA 0.805 5.332 4.527 0.000 0.000 0.316 41 F C 0.148 175.973 175.800 0.041 0.000 1.076 41 F CA -1.100 56.850 58.000 -0.084 0.000 0.921 41 F CB 1.844 40.748 39.000 -0.161 0.000 1.209 41 F HN 0.239 nan 8.300 nan 0.000 0.462 42 F N 0.031 119.988 119.950 0.012 0.000 2.645 42 F HA 0.660 5.187 4.527 0.000 0.000 0.310 42 F C -2.237 173.521 175.800 -0.071 0.000 1.102 42 F CA -1.737 56.257 58.000 -0.010 0.000 0.952 42 F CB 0.954 39.948 39.000 -0.011 0.000 1.326 42 F HN 0.273 nan 8.300 nan 0.000 0.456 43 Y N 1.919 122.374 120.300 0.259 0.000 2.326 43 Y HA 0.653 5.204 4.550 0.001 0.000 0.337 43 Y C 0.364 176.470 175.900 0.343 0.000 1.023 43 Y CA -0.693 57.512 58.100 0.175 0.000 1.143 43 Y CB 1.637 40.185 38.460 0.147 0.000 1.183 43 Y HN 0.954 nan 8.280 nan 0.000 0.485 44 A N 4.350 127.437 122.820 0.445 0.000 2.309 44 A HA 0.604 4.924 4.320 0.001 0.000 0.290 44 A C -0.339 177.564 177.584 0.531 0.000 1.206 44 A CA -0.433 51.903 52.037 0.499 0.000 0.850 44 A CB -0.390 18.858 19.000 0.412 0.000 1.118 44 A HN 0.672 nan 8.150 nan 0.000 0.523 45 V N 0.803 120.959 119.914 0.404 0.000 3.019 45 V HA 0.612 4.733 4.120 0.001 0.000 0.317 45 V C 0.214 176.407 176.094 0.165 0.000 1.094 45 V CA -0.998 61.473 62.300 0.284 0.000 1.000 45 V CB 1.470 33.397 31.823 0.173 0.000 1.060 45 V HN 0.928 nan 8.190 nan 0.000 0.443 46 N N 1.026 119.708 118.700 -0.030 0.000 2.740 46 N HA -0.230 4.510 4.740 0.001 0.000 0.248 46 N C 0.557 176.080 175.510 0.021 0.000 1.062 46 N CA 1.421 54.439 53.050 -0.054 0.000 0.704 46 N CB -1.389 37.117 38.487 0.032 0.000 0.968 46 N HN 1.239 nan 8.380 nan 0.000 0.547 47 H N -2.507 116.688 119.070 0.208 0.000 2.551 47 H HA 0.372 4.928 4.556 0.000 0.000 0.266 47 H C 1.709 177.100 175.328 0.106 0.000 0.964 47 H CA 1.049 57.252 56.048 0.258 0.000 1.180 47 H CB -0.002 29.953 29.762 0.322 0.000 1.408 47 H HN 0.340 nan 8.280 nan 0.000 0.563 48 G N 0.415 109.224 108.800 0.016 0.000 2.179 48 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 48 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 48 G C 0.130 175.127 174.900 0.162 0.000 0.977 48 G CA 0.320 45.416 45.100 -0.007 0.000 0.641 48 G HN 0.450 nan 8.290 nan 0.000 0.533 49 I N 0.816 121.677 120.570 0.485 0.000 2.428 49 I HA 0.237 4.407 4.170 0.001 0.000 0.296 49 I C 0.289 176.626 176.117 0.367 0.000 0.985 49 I CA -0.919 60.618 61.300 0.395 0.000 1.260 49 I CB 1.340 39.594 38.000 0.424 0.000 1.389 49 I HN 0.036 nan 8.210 nan 0.000 0.484 50 N N 5.543 124.391 118.700 0.246 0.000 2.605 50 N HA 0.051 4.791 4.740 0.001 0.000 0.258 50 N C 0.729 176.324 175.510 0.140 0.000 1.156 50 N CA -0.211 52.946 53.050 0.178 0.000 1.008 50 N CB 0.804 39.378 38.487 0.144 0.000 1.354 50 N HN 0.532 nan 8.380 nan 0.000 0.509 51 V N 0.943 120.920 119.914 0.105 0.000 2.719 51 V HA -0.073 4.047 4.120 0.001 0.000 0.252 51 V C 2.129 178.085 176.094 -0.231 0.000 1.065 51 V CA 0.929 63.143 62.300 -0.143 0.000 1.086 51 V CB -0.482 31.226 31.823 -0.192 0.000 0.700 51 V HN 0.481 nan 8.190 nan 0.000 0.467 52 Q N 1.474 121.241 119.800 -0.055 0.000 2.084 52 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 52 Q C 2.480 178.437 176.000 -0.071 0.000 0.978 52 Q CA 2.395 58.173 55.803 -0.042 0.000 0.844 52 Q CB -0.198 28.545 28.738 0.009 0.000 0.898 52 Q HN 0.747 nan 8.270 nan 0.000 0.426 53 R N -0.066 120.409 120.500 -0.041 0.000 2.075 53 R HA -0.131 4.210 4.340 0.001 0.000 0.232 53 R C 2.534 178.739 176.300 -0.158 0.000 1.126 53 R CA 1.081 57.138 56.100 -0.071 0.000 0.963 53 R CB -0.358 29.956 30.300 0.023 0.000 0.858 53 R HN 0.272 nan 8.270 nan 0.000 0.435 54 L N 0.458 121.656 121.223 -0.043 0.000 1.990 54 L HA -0.209 4.131 4.340 0.001 0.000 0.213 54 L C 2.273 179.020 176.870 -0.206 0.000 1.072 54 L CA 2.449 57.246 54.840 -0.071 0.000 0.755 54 L CB -1.008 40.880 42.059 -0.286 0.000 0.889 54 L HN 0.200 nan 8.230 nan 0.000 0.432 55 S N -1.460 114.085 115.700 -0.259 0.000 2.370 55 S HA -0.283 4.187 4.470 0.001 0.000 0.226 55 S C 2.034 176.600 174.600 -0.057 0.000 1.033 55 S CA 1.555 59.684 58.200 -0.118 0.000 1.011 55 S CB -0.368 62.803 63.200 -0.049 0.000 0.852 55 S HN 0.705 nan 8.310 nan 0.000 0.457 56 Q N 1.078 120.818 119.800 -0.100 0.000 2.079 56 Q HA -0.006 4.334 4.340 0.001 0.000 0.200 56 Q C 2.018 177.943 176.000 -0.124 0.000 0.974 56 Q CA 1.593 57.342 55.803 -0.089 0.000 0.840 56 Q CB -0.201 28.477 28.738 -0.100 0.000 0.898 56 Q HN 0.300 nan 8.270 nan 0.000 0.430 57 K N -0.539 119.702 120.400 -0.266 0.000 2.097 57 K HA -0.036 4.284 4.320 0.001 0.000 0.205 57 K C 2.131 178.700 176.600 -0.052 0.000 1.050 57 K CA 1.602 57.711 56.287 -0.297 0.000 0.938 57 K CB -0.615 31.336 32.500 -0.915 0.000 0.718 57 K HN 0.271 nan 8.250 nan 0.000 0.442 58 T N 1.562 116.102 114.554 -0.023 0.000 2.777 58 T HA -0.120 4.231 4.350 0.001 0.000 0.266 58 T C 1.926 176.644 174.700 0.030 0.000 1.040 58 T CA 1.364 63.490 62.100 0.044 0.000 1.141 58 T CB 0.011 68.911 68.868 0.052 0.000 0.868 58 T HN 0.296 nan 8.240 nan 0.000 0.444 59 K N 1.070 121.510 120.400 0.067 0.000 2.057 59 K HA -0.135 4.185 4.320 0.001 0.000 0.207 59 K C 2.164 178.806 176.600 0.070 0.000 1.049 59 K CA 1.435 57.786 56.287 0.106 0.000 0.931 59 K CB -0.040 32.506 32.500 0.075 0.000 0.714 59 K HN 0.385 nan 8.250 nan 0.000 0.440 60 E N -0.252 119.972 120.200 0.039 0.000 2.085 60 E HA -0.213 4.138 4.350 0.001 0.000 0.194 60 E C 1.815 178.449 176.600 0.058 0.000 0.994 60 E CA 1.411 57.831 56.400 0.034 0.000 0.801 60 E CB -0.220 29.493 29.700 0.021 0.000 0.743 60 E HN 0.321 nan 8.360 nan 0.000 0.453 61 F N 1.074 120.941 119.950 -0.137 0.000 2.075 61 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 61 F C 2.046 177.756 175.800 -0.150 0.000 1.113 61 F CA 1.966 59.783 58.000 -0.306 0.000 1.218 61 F CB -0.476 38.070 39.000 -0.757 0.000 0.984 61 F HN 0.032 nan 8.300 nan 0.000 0.472 62 H N -1.081 117.855 119.070 -0.223 0.000 2.387 62 H HA -0.134 4.422 4.556 0.001 0.000 0.299 62 H C 1.829 177.027 175.328 -0.216 0.000 1.090 62 H CA 1.365 57.247 56.048 -0.276 0.000 1.332 62 H CB 0.039 29.791 29.762 -0.016 0.000 1.386 62 H HN 0.208 nan 8.280 nan 0.000 0.516 63 M N -0.066 119.538 119.600 0.007 0.000 2.556 63 M HA 0.022 4.502 4.480 0.001 0.000 0.245 63 M C 1.862 178.127 176.300 -0.060 0.000 1.128 63 M CA 0.593 55.884 55.300 -0.016 0.000 1.069 63 M CB -0.113 32.496 32.600 0.014 0.000 1.469 63 M HN 0.235 nan 8.290 nan 0.000 0.494 64 S N -0.909 114.741 115.700 -0.084 0.000 2.520 64 S HA 0.235 4.706 4.470 0.001 0.000 0.219 64 S C 0.737 175.289 174.600 -0.080 0.000 1.028 64 S CA -0.519 57.633 58.200 -0.081 0.000 0.921 64 S CB 0.196 63.342 63.200 -0.090 0.000 0.844 64 S HN 0.400 nan 8.310 nan 0.000 0.495 65 I N 4.106 124.589 120.570 -0.145 0.000 2.648 65 I HA 0.186 4.356 4.170 0.001 0.000 0.284 65 I C 0.429 176.416 176.117 -0.216 0.000 1.153 65 I CA 0.203 61.379 61.300 -0.206 0.000 1.426 65 I CB 1.094 38.721 38.000 -0.622 0.000 1.381 65 I HN 0.429 nan 8.210 nan 0.000 0.571 66 T N 3.893 118.349 114.554 -0.164 0.000 2.944 66 T HA 0.471 4.821 4.350 0.001 0.000 0.284 66 T C -1.910 172.669 174.700 -0.202 0.000 1.010 66 T CA -1.700 60.311 62.100 -0.147 0.000 1.025 66 T CB 1.451 70.273 68.868 -0.077 0.000 1.079 66 T HN 0.373 nan 8.240 nan 0.000 0.516 67 P HA -0.101 nan 4.420 nan 0.000 0.216 67 P C 1.407 178.629 177.300 -0.131 0.000 1.150 67 P CA 1.010 63.979 63.100 -0.219 0.000 0.837 67 P CB 0.105 31.741 31.700 -0.106 0.000 0.786 68 E N 0.340 120.543 120.200 0.006 0.000 2.051 68 E HA -0.235 4.115 4.350 0.001 0.000 0.192 68 E C 1.783 178.429 176.600 0.077 0.000 0.991 68 E CA 1.249 57.717 56.400 0.113 0.000 0.799 68 E CB -0.234 29.513 29.700 0.079 0.000 0.748 68 E HN 0.292 nan 8.360 nan 0.000 0.449 69 E N 0.322 120.511 120.200 -0.020 0.000 2.110 69 E HA -0.174 4.176 4.350 0.001 0.000 0.193 69 E C 2.140 178.677 176.600 -0.106 0.000 0.988 69 E CA 1.017 57.401 56.400 -0.027 0.000 0.804 69 E CB 0.036 29.706 29.700 -0.049 0.000 0.745 69 E HN 0.204 nan 8.360 nan 0.000 0.458 70 K N 0.114 120.321 120.400 -0.321 0.000 2.057 70 K HA -0.163 4.158 4.320 0.001 0.000 0.207 70 K C 1.843 178.331 176.600 -0.185 0.000 1.049 70 K CA 1.474 57.449 56.287 -0.519 0.000 0.931 70 K CB -0.206 31.789 32.500 -0.841 0.000 0.714 70 K HN 0.236 nan 8.250 nan 0.000 0.440 71 W N 1.720 122.996 121.300 -0.039 0.000 2.363 71 W HA -0.164 4.497 4.660 0.001 0.000 0.296 71 W C 1.689 178.278 176.519 0.117 0.000 1.212 71 W CA 0.317 57.679 57.345 0.028 0.000 1.260 71 W CB -0.082 29.379 29.460 0.002 0.000 1.131 71 W HN 0.082 nan 8.180 nan 0.000 0.530 72 D N -0.161 120.447 120.400 0.347 0.000 2.264 72 D HA -0.064 4.577 4.640 0.001 0.000 0.208 72 D C 1.794 178.312 176.300 0.363 0.000 0.966 72 D CA 1.121 55.325 54.000 0.341 0.000 0.864 72 D CB -0.267 40.663 40.800 0.217 0.000 0.933 72 D HN 0.227 nan 8.370 nan 0.000 0.499 73 L N -0.096 121.307 121.223 0.301 0.000 2.693 73 L HA 0.315 4.655 4.340 0.001 0.000 0.235 73 L C 0.816 177.910 176.870 0.373 0.000 1.127 73 L CA -0.367 54.651 54.840 0.297 0.000 0.914 73 L CB 0.222 42.476 42.059 0.326 0.000 1.193 73 L HN -0.165 nan 8.230 nan 0.000 0.502 74 A N 1.591 124.676 122.820 0.442 0.000 2.462 74 A HA 0.314 4.634 4.320 0.001 0.000 0.243 74 A C 0.543 178.364 177.584 0.395 0.000 1.076 74 A CA -0.405 51.874 52.037 0.403 0.000 0.773 74 A CB -0.078 19.158 19.000 0.393 0.000 1.010 74 A HN 0.337 nan 8.150 nan 0.000 0.493 75 I N -0.742 119.960 120.570 0.221 0.000 3.194 75 I HA 0.468 4.638 4.170 0.001 0.000 0.283 75 I C 1.693 177.894 176.117 0.140 0.000 1.199 75 I CA -0.143 61.215 61.300 0.096 0.000 1.328 75 I CB 0.183 38.070 38.000 -0.188 0.000 1.404 75 I HN 0.766 nan 8.210 nan 0.000 0.618 76 R N 3.448 123.988 120.500 0.068 0.000 2.139 76 R HA -0.094 4.247 4.340 0.001 0.000 0.243 76 R C 2.140 178.422 176.300 -0.029 0.000 1.145 76 R CA 2.045 58.168 56.100 0.040 0.000 0.976 76 R CB -1.995 28.314 30.300 0.015 0.000 0.866 76 R HN 0.964 nan 8.270 nan 0.000 0.449 77 A N -0.730 122.017 122.820 -0.121 0.000 2.019 77 A HA -0.013 4.307 4.320 0.001 0.000 0.219 77 A C 2.076 179.424 177.584 -0.392 0.000 1.164 77 A CA 1.490 53.348 52.037 -0.297 0.000 0.644 77 A CB -0.363 18.355 19.000 -0.470 0.000 0.805 77 A HN 0.726 nan 8.150 nan 0.000 0.449 78 Y N -2.051 118.274 120.300 0.041 0.000 2.462 78 Y HA 0.271 4.821 4.550 0.001 0.000 0.253 78 Y C 0.690 176.715 175.900 0.209 0.000 1.095 78 Y CA 0.046 58.241 58.100 0.158 0.000 1.283 78 Y CB 0.561 39.124 38.460 0.172 0.000 1.138 78 Y HN 0.306 nan 8.280 nan 0.000 0.522 79 N N 0.372 119.196 118.700 0.207 0.000 2.581 79 N HA 0.135 4.875 4.740 0.001 0.000 0.279 79 N C -0.089 175.385 175.510 -0.060 0.000 1.124 79 N CA -0.143 52.927 53.050 0.033 0.000 0.833 79 N CB 1.043 39.491 38.487 -0.065 0.000 1.338 79 N HN 0.038 nan 8.380 nan 0.000 0.533 80 K N 1.261 121.622 120.400 -0.065 0.000 2.280 80 K HA -0.071 4.249 4.320 0.001 0.000 0.202 80 K C 0.647 177.221 176.600 -0.043 0.000 1.047 80 K CA 1.014 57.273 56.287 -0.046 0.000 0.942 80 K CB 0.393 32.864 32.500 -0.048 0.000 0.739 80 K HN 0.605 nan 8.250 nan 0.000 0.457 81 E N -0.005 120.130 120.200 -0.108 0.000 2.338 81 E HA -0.119 4.232 4.350 0.001 0.000 0.197 81 E C 0.085 176.766 176.600 0.134 0.000 1.007 81 E CA 0.704 57.078 56.400 -0.044 0.000 0.849 81 E CB -0.008 29.626 29.700 -0.109 0.000 0.774 81 E HN 0.514 nan 8.360 nan 0.000 0.506 82 H N 0.523 119.620 119.070 0.044 0.000 2.423 82 H HA 0.163 4.719 4.556 0.001 0.000 0.227 82 H C 0.769 176.114 175.328 0.029 0.000 1.596 82 H CA -0.683 55.393 56.048 0.047 0.000 1.207 82 H CB 0.522 30.327 29.762 0.073 0.000 1.595 82 H HN -0.018 nan 8.280 nan 0.000 0.534 83 Q N 0.483 120.360 119.800 0.127 0.000 2.291 83 Q HA -0.112 4.228 4.340 0.001 0.000 0.206 83 Q C 0.768 176.797 176.000 0.048 0.000 0.976 83 Q CA 0.985 56.827 55.803 0.065 0.000 0.875 83 Q CB 0.239 29.002 28.738 0.042 0.000 0.927 83 Q HN 0.668 nan 8.270 nan 0.000 0.450 84 D N 0.319 120.750 120.400 0.052 0.000 2.347 84 D HA -0.035 4.605 4.640 0.001 0.000 0.213 84 D C 0.086 176.401 176.300 0.025 0.000 0.985 84 D CA 0.413 54.430 54.000 0.028 0.000 0.879 84 D CB 0.215 41.026 40.800 0.019 0.000 0.919 84 D HN 0.298 nan 8.370 nan 0.000 0.526 85 Q N 0.903 120.729 119.800 0.042 0.000 2.566 85 Q HA 0.207 4.547 4.340 0.001 0.000 0.221 85 Q C 0.767 176.776 176.000 0.016 0.000 1.195 85 Q CA -0.267 55.555 55.803 0.032 0.000 0.967 85 Q CB 1.629 30.400 28.738 0.054 0.000 1.337 85 Q HN -0.035 nan 8.270 nan 0.000 0.553 86 V N 1.677 121.594 119.914 0.005 0.000 2.575 86 V HA -0.079 4.042 4.120 0.001 0.000 0.242 86 V C 1.767 177.857 176.094 -0.007 0.000 1.045 86 V CA 1.320 63.613 62.300 -0.012 0.000 1.065 86 V CB 0.041 31.861 31.823 -0.004 0.000 0.717 86 V HN 0.576 nan 8.190 nan 0.000 0.467 87 R N 0.143 120.660 120.500 0.029 0.000 2.121 87 R HA 0.423 4.763 4.340 0.001 0.000 0.206 87 R C 0.958 177.330 176.300 0.119 0.000 1.094 87 R CA 0.697 56.850 56.100 0.087 0.000 1.055 87 R CB 0.056 30.390 30.300 0.056 0.000 0.964 87 R HN 0.391 nan 8.270 nan 0.000 0.473 88 A N 1.062 123.903 122.820 0.035 0.000 2.301 88 A HA 0.633 4.953 4.320 0.001 0.000 0.298 88 A C 0.213 177.770 177.584 -0.045 0.000 1.185 88 A CA 0.347 52.355 52.037 -0.047 0.000 0.830 88 A CB 0.741 19.689 19.000 -0.086 0.000 1.112 88 A HN 0.450 nan 8.150 nan 0.000 0.508 89 G N 0.123 108.852 108.800 -0.119 0.000 2.293 89 G HA2 0.189 4.149 3.960 0.001 0.000 0.282 89 G HA3 0.189 4.149 3.960 0.001 0.000 0.282 89 G C -1.202 173.869 174.900 0.284 0.000 1.299 89 G CA -0.648 44.488 45.100 0.060 0.000 1.018 89 G HN 1.012 nan 8.290 nan 0.000 0.478 90 Y N 0.318 120.821 120.300 0.339 0.000 2.308 90 Y HA 0.665 5.214 4.550 -0.000 0.000 0.329 90 Y C -0.488 175.558 175.900 0.243 0.000 1.111 90 Y CA -0.164 58.164 58.100 0.381 0.000 1.179 90 Y CB 1.106 39.717 38.460 0.251 0.000 1.201 90 Y HN 0.440 nan 8.280 nan 0.000 0.483 91 Y N 5.947 126.085 120.300 -0.270 0.000 2.402 91 Y HA 0.344 4.894 4.550 0.001 0.000 0.332 91 Y C -0.821 174.803 175.900 -0.460 0.000 0.960 91 Y CA -1.293 56.663 58.100 -0.241 0.000 1.228 91 Y CB 0.369 38.771 38.460 -0.098 0.000 1.120 91 Y HN 0.422 nan 8.280 nan 0.000 0.491 92 L N 2.481 123.212 121.223 -0.821 0.000 2.436 92 L HA 0.355 4.695 4.340 0.001 0.000 0.265 92 L C 0.806 177.466 176.870 -0.350 0.000 1.168 92 L CA 0.002 54.514 54.840 -0.547 0.000 0.815 92 L CB 0.716 42.286 42.059 -0.815 0.000 1.109 92 L HN 0.677 nan 8.230 nan 0.000 0.462 93 S N 1.898 117.492 115.700 -0.177 0.000 2.645 93 S HA 0.656 5.127 4.470 0.001 0.000 0.266 93 S C -0.190 174.368 174.600 -0.071 0.000 1.258 93 S CA -0.609 57.534 58.200 -0.095 0.000 0.990 93 S CB 0.633 63.778 63.200 -0.091 0.000 0.967 93 S HN 0.400 nan 8.310 nan 0.000 0.556 94 I N 1.538 122.101 120.570 -0.012 0.000 2.563 94 I HA 0.322 4.492 4.170 0.001 0.000 0.276 94 I C -2.705 173.408 176.117 -0.008 0.000 1.074 94 I CA -2.336 58.975 61.300 0.018 0.000 1.124 94 I CB 1.612 39.658 38.000 0.077 0.000 1.225 94 I HN 0.396 nan 8.210 nan 0.000 0.482 95 P HA 0.011 nan 4.420 nan 0.000 0.263 95 P C 1.071 178.351 177.300 -0.032 0.000 1.175 95 P CA 0.991 64.062 63.100 -0.047 0.000 0.761 95 P CB 0.618 32.292 31.700 -0.043 0.000 0.794 96 G N 2.181 110.948 108.800 -0.054 0.000 2.205 96 G HA2 -0.272 3.689 3.960 0.001 0.000 0.261 96 G HA3 -0.272 3.689 3.960 0.001 0.000 0.261 96 G C 0.965 175.852 174.900 -0.022 0.000 0.980 96 G CA 0.446 45.523 45.100 -0.038 0.000 0.632 96 G HN 0.530 nan 8.290 nan 0.000 0.533 97 K N -0.982 119.410 120.400 -0.012 0.000 2.711 97 K HA 0.216 4.536 4.320 0.001 0.000 0.197 97 K C 0.584 177.204 176.600 0.033 0.000 1.535 97 K CA 0.712 57.007 56.287 0.013 0.000 1.170 97 K CB 0.924 33.440 32.500 0.028 0.000 1.596 97 K HN 0.390 nan 8.250 nan 0.000 0.584 98 K N 0.652 121.069 120.400 0.029 0.000 2.601 98 K HA 0.496 4.816 4.320 0.001 0.000 0.249 98 K C -0.096 176.514 176.600 0.016 0.000 0.966 98 K CA -0.037 56.283 56.287 0.056 0.000 0.827 98 K CB 1.793 34.343 32.500 0.084 0.000 1.178 98 K HN -0.042 nan 8.250 nan 0.000 0.437 99 A N 3.990 126.834 122.820 0.040 0.000 1.911 99 A HA 0.076 4.396 4.320 0.001 0.000 0.212 99 A C 0.613 178.178 177.584 -0.031 0.000 1.189 99 A CA 0.450 52.478 52.037 -0.015 0.000 0.639 99 A CB 0.074 19.107 19.000 0.055 0.000 0.839 99 A HN 0.441 nan 8.150 nan 0.000 0.449 100 V N 1.562 121.453 119.914 -0.039 0.000 2.811 100 V HA 0.370 4.490 4.120 0.001 0.000 0.302 100 V C -0.228 175.751 176.094 -0.192 0.000 1.063 100 V CA 0.045 62.200 62.300 -0.241 0.000 1.088 100 V CB 1.012 32.593 31.823 -0.404 0.000 0.982 100 V HN 0.717 nan 8.190 nan 0.000 0.485 101 E N 4.425 124.470 120.200 -0.259 0.000 2.408 101 E HA 0.787 5.137 4.350 0.001 0.000 0.275 101 E C -1.336 175.080 176.600 -0.307 0.000 0.935 101 E CA -0.786 55.483 56.400 -0.218 0.000 0.775 101 E CB 2.269 31.911 29.700 -0.097 0.000 1.277 101 E HN 0.763 nan 8.360 nan 0.000 0.455 102 S N 0.758 116.216 115.700 -0.404 0.000 2.615 102 S HA 0.682 5.152 4.470 0.001 0.000 0.269 102 S C -1.567 172.786 174.600 -0.412 0.000 1.161 102 S CA -1.000 57.010 58.200 -0.315 0.000 0.817 102 S CB 1.319 64.331 63.200 -0.313 0.000 1.131 102 S HN 0.593 nan 8.310 nan 0.000 0.467 103 F N 1.128 120.969 119.950 -0.182 0.000 2.536 103 F HA 0.709 5.237 4.527 0.001 0.000 0.322 103 F C -0.591 175.253 175.800 0.072 0.000 1.144 103 F CA -0.788 57.213 58.000 0.002 0.000 0.924 103 F CB 1.487 40.684 39.000 0.328 0.000 1.181 103 F HN 1.065 nan 8.300 nan 0.000 0.438 104 C N 8.015 126.998 119.300 -0.527 0.000 2.382 104 C HA 0.859 5.320 4.460 0.001 0.000 0.327 104 C C -1.267 173.387 174.990 -0.559 0.000 1.250 104 C CA -0.393 58.386 59.018 -0.398 0.000 1.707 104 C CB -0.165 27.449 27.740 -0.211 0.000 2.272 104 C HN 0.845 nan 8.230 nan 0.000 0.506 105 Y N 4.132 124.182 120.300 -0.417 0.000 2.581 105 Y HA 0.830 5.381 4.550 0.000 0.000 0.345 105 Y C -1.070 174.797 175.900 -0.056 0.000 1.036 105 Y CA -1.452 56.443 58.100 -0.342 0.000 1.042 105 Y CB 0.508 38.726 38.460 -0.404 0.000 1.289 105 Y HN 0.609 nan 8.280 nan 0.000 0.471 106 L N 1.056 122.295 121.223 0.027 0.000 2.391 106 L HA 0.433 4.773 4.340 0.001 0.000 0.266 106 L C 0.079 176.734 176.870 -0.358 0.000 1.035 106 L CA -1.575 53.250 54.840 -0.024 0.000 0.877 106 L CB 0.662 42.760 42.059 0.065 0.000 1.504 106 L HN 0.726 nan 8.230 nan 0.000 0.503 107 N N 1.378 119.684 118.700 -0.657 0.000 2.315 107 N HA -0.053 4.687 4.740 0.001 0.000 0.270 107 N C -1.961 173.096 175.510 -0.754 0.000 1.329 107 N CA -0.672 51.700 53.050 -1.129 0.000 0.860 107 N CB 1.005 38.631 38.487 -1.435 0.000 1.095 107 N HN 0.240 nan 8.380 nan 0.000 0.487 108 P HA -0.040 nan 4.420 nan 0.000 0.225 108 P C 0.432 177.731 177.300 -0.001 0.000 1.148 108 P CA 0.848 63.853 63.100 -0.159 0.000 0.779 108 P CB 0.290 31.945 31.700 -0.076 0.000 0.780 109 N N -1.310 117.382 118.700 -0.014 0.000 2.515 109 N HA -0.017 4.723 4.740 0.001 0.000 0.185 109 N C -0.058 175.590 175.510 0.230 0.000 1.109 109 N CA 0.492 53.615 53.050 0.123 0.000 0.903 109 N CB -0.333 38.254 38.487 0.168 0.000 0.969 109 N HN 0.115 nan 8.380 nan 0.000 0.450 110 F N 1.969 121.902 119.950 -0.028 0.000 2.619 110 F HA 0.149 4.677 4.527 0.002 0.000 0.350 110 F C 1.272 177.080 175.800 0.014 0.000 1.259 110 F CA -1.004 56.922 58.000 -0.123 0.000 1.204 110 F CB -1.175 37.742 39.000 -0.137 0.000 1.556 110 F HN -0.216 nan 8.300 nan 0.000 0.650 111 T N -0.561 114.151 114.554 0.263 0.000 2.923 111 T HA 0.384 4.735 4.350 0.001 0.000 0.281 111 T C -1.819 172.977 174.700 0.160 0.000 0.995 111 T CA -2.145 60.068 62.100 0.189 0.000 0.985 111 T CB 1.848 70.816 68.868 0.166 0.000 1.114 111 T HN -0.008 nan 8.240 nan 0.000 0.548 112 P HA -0.078 nan 4.420 nan 0.000 0.219 112 P C 0.854 178.201 177.300 0.079 0.000 1.146 112 P CA 1.096 64.246 63.100 0.084 0.000 0.808 112 P CB -0.098 31.642 31.700 0.067 0.000 0.779 113 D N -3.513 116.941 120.400 0.090 0.000 2.339 113 D HA -0.098 4.542 4.640 0.001 0.000 0.217 113 D C 0.695 177.045 176.300 0.084 0.000 1.050 113 D CA 0.042 54.082 54.000 0.066 0.000 0.856 113 D CB -1.279 39.548 40.800 0.045 0.000 0.922 113 D HN 0.214 nan 8.370 nan 0.000 0.518 114 H N 1.317 120.406 119.070 0.032 0.000 2.848 114 H HA 0.064 4.620 4.556 0.000 0.000 0.341 114 H C -1.591 173.716 175.328 -0.034 0.000 1.060 114 H CA -1.076 54.991 56.048 0.032 0.000 1.444 114 H CB 1.632 31.450 29.762 0.094 0.000 1.446 114 H HN -0.180 nan 8.280 nan 0.000 0.583 115 P HA -0.141 nan 4.420 nan 0.000 0.217 115 P C 1.385 178.654 177.300 -0.051 0.000 1.148 115 P CA 1.171 64.204 63.100 -0.112 0.000 0.828 115 P CB 0.351 31.941 31.700 -0.183 0.000 0.783 116 R N -1.083 119.461 120.500 0.074 0.000 2.153 116 R HA 0.069 4.409 4.340 0.001 0.000 0.218 116 R C 2.069 178.179 176.300 -0.316 0.000 1.072 116 R CA 0.772 56.695 56.100 -0.295 0.000 0.990 116 R CB -1.066 28.775 30.300 -0.764 0.000 0.889 116 R HN 0.266 nan 8.270 nan 0.000 0.452 117 I N 1.206 121.693 120.570 -0.139 0.000 2.286 117 I HA -0.182 3.988 4.170 0.001 0.000 0.245 117 I C 2.266 178.342 176.117 -0.068 0.000 1.104 117 I CA 1.097 62.332 61.300 -0.110 0.000 1.397 117 I CB -0.883 37.101 38.000 -0.026 0.000 1.072 117 I HN 0.112 nan 8.210 nan 0.000 0.417 118 Q N 0.709 120.487 119.800 -0.037 0.000 2.124 118 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 118 Q C 2.248 178.211 176.000 -0.060 0.000 0.977 118 Q CA 1.781 57.562 55.803 -0.036 0.000 0.850 118 Q CB -0.294 28.428 28.738 -0.027 0.000 0.901 118 Q HN 0.523 nan 8.270 nan 0.000 0.429 119 A N 0.639 123.402 122.820 -0.095 0.000 2.167 119 A HA -0.053 4.267 4.320 0.001 0.000 0.214 119 A C 0.396 177.911 177.584 -0.115 0.000 1.151 119 A CA 0.282 52.255 52.037 -0.106 0.000 0.735 119 A CB 0.115 19.034 19.000 -0.134 0.000 0.802 119 A HN 0.206 nan 8.150 nan 0.000 0.467 120 K N 0.344 120.668 120.400 -0.125 0.000 3.117 120 K HA -0.119 4.201 4.320 0.001 0.000 0.269 120 K C -0.362 176.153 176.600 -0.143 0.000 1.098 120 K CA 1.138 57.360 56.287 -0.109 0.000 0.785 120 K CB -3.124 29.339 32.500 -0.063 0.000 1.242 120 K HN 0.511 nan 8.250 nan 0.000 0.491 121 T N 2.659 117.060 114.554 -0.256 0.000 2.888 121 T HA 0.217 4.567 4.350 0.001 0.000 0.301 121 T C -2.055 172.552 174.700 -0.155 0.000 1.001 121 T CA -0.812 61.088 62.100 -0.333 0.000 1.147 121 T CB 0.755 69.201 68.868 -0.704 0.000 0.931 121 T HN 0.023 nan 8.240 nan 0.000 0.541 122 P HA 0.031 nan 4.420 nan 0.000 0.266 122 P C 1.005 178.381 177.300 0.127 0.000 1.193 122 P CA 0.672 63.800 63.100 0.047 0.000 0.770 122 P CB 0.171 31.943 31.700 0.119 0.000 0.836 123 T N -1.835 112.760 114.554 0.069 0.000 7.013 123 T HA -0.263 4.087 4.350 0.001 0.000 0.288 123 T C 0.065 174.675 174.700 -0.150 0.000 2.146 123 T CA 1.108 63.204 62.100 -0.006 0.000 3.498 123 T CB -2.919 65.970 68.868 0.035 0.000 1.517 123 T HN 0.621 nan 8.240 nan 0.000 1.113 124 H N 2.033 121.007 119.070 -0.160 0.000 2.488 124 H HA 0.837 5.393 4.556 0.001 0.000 0.322 124 H C 0.251 175.452 175.328 -0.211 0.000 1.078 124 H CA -0.364 55.464 56.048 -0.366 0.000 1.260 124 H CB 1.129 30.454 29.762 -0.728 0.000 1.425 124 H HN 0.618 nan 8.280 nan 0.000 0.471 125 E N 1.297 121.512 120.200 0.025 0.000 2.408 125 E HA 0.369 4.720 4.350 0.001 0.000 0.275 125 E C -1.000 175.678 176.600 0.130 0.000 0.935 125 E CA -1.088 55.345 56.400 0.054 0.000 0.775 125 E CB 2.812 32.542 29.700 0.050 0.000 1.277 125 E HN 0.195 nan 8.360 nan 0.000 0.455 126 V N 2.790 122.758 119.914 0.089 0.000 2.488 126 V HA 0.098 4.218 4.120 0.001 0.000 0.277 126 V C 0.219 176.352 176.094 0.066 0.000 1.046 126 V CA -0.782 61.587 62.300 0.114 0.000 0.986 126 V CB 0.454 32.335 31.823 0.097 0.000 0.989 126 V HN 0.561 nan 8.190 nan 0.000 0.475 127 N N 2.807 121.547 118.700 0.068 0.000 2.395 127 N HA 0.154 4.895 4.740 0.001 0.000 0.246 127 N C -0.195 175.217 175.510 -0.164 0.000 1.246 127 N CA -0.000 52.988 53.050 -0.102 0.000 0.879 127 N CB 1.258 39.680 38.487 -0.109 0.000 1.098 127 N HN 0.654 nan 8.380 nan 0.000 0.444 128 V N -1.202 118.516 119.914 -0.327 0.000 2.581 128 V HA 0.775 4.896 4.120 0.001 0.000 0.303 128 V C -0.916 174.983 176.094 -0.324 0.000 1.041 128 V CA -0.901 61.296 62.300 -0.171 0.000 0.907 128 V CB 1.128 32.935 31.823 -0.028 0.000 0.994 128 V HN 0.584 nan 8.190 nan 0.000 0.442 129 W N 2.436 123.878 121.300 0.237 0.000 3.033 129 W HA 0.731 5.392 4.660 0.002 0.000 0.336 129 W C -2.289 174.327 176.519 0.162 0.000 1.173 129 W CA -1.647 55.832 57.345 0.223 0.000 1.185 129 W CB 1.689 31.229 29.460 0.133 0.000 1.425 129 W HN 0.504 nan 8.180 nan 0.000 0.536 130 P HA 0.057 nan 4.420 nan 0.000 0.274 130 P C -0.405 177.068 177.300 0.290 0.000 1.260 130 P CA -0.101 63.148 63.100 0.248 0.000 0.793 130 P CB 0.722 32.468 31.700 0.076 0.000 1.048 131 D N 0.582 121.134 120.400 0.253 0.000 2.458 131 D HA -0.035 4.605 4.640 0.001 0.000 0.243 131 D C 1.250 177.675 176.300 0.209 0.000 1.146 131 D CA 0.229 54.349 54.000 0.201 0.000 0.877 131 D CB 0.517 41.406 40.800 0.150 0.000 1.176 131 D HN 0.435 nan 8.370 nan 0.000 0.461 132 E N 1.419 121.709 120.200 0.151 0.000 2.118 132 E HA -0.209 4.141 4.350 0.001 0.000 0.195 132 E C 1.616 178.270 176.600 0.090 0.000 0.992 132 E CA 2.032 58.505 56.400 0.120 0.000 0.804 132 E CB -0.092 29.648 29.700 0.067 0.000 0.741 132 E HN 0.581 nan 8.360 nan 0.000 0.458 133 T N -1.703 112.889 114.554 0.063 0.000 2.867 133 T HA -0.077 4.273 4.350 0.001 0.000 0.268 133 T C 1.736 176.431 174.700 -0.009 0.000 1.057 133 T CA 1.216 63.332 62.100 0.026 0.000 1.136 133 T CB -0.181 68.699 68.868 0.020 0.000 0.874 133 T HN 0.119 nan 8.240 nan 0.000 0.466 134 K N 0.236 120.629 120.400 -0.011 0.000 2.228 134 K HA 0.029 4.349 4.320 0.001 0.000 0.202 134 K C 0.556 176.898 176.600 -0.430 0.000 1.051 134 K CA 0.724 56.911 56.287 -0.167 0.000 0.960 134 K CB 0.125 32.563 32.500 -0.103 0.000 0.743 134 K HN 0.533 nan 8.250 nan 0.000 0.458 135 H N 0.575 119.677 119.070 0.054 0.000 2.379 135 H HA 0.223 4.779 4.556 0.000 0.000 0.229 135 H C -2.633 172.760 175.328 0.109 0.000 1.423 135 H CA -2.167 53.928 56.048 0.079 0.000 1.375 135 H CB 0.641 30.466 29.762 0.105 0.000 1.592 135 H HN 0.009 nan 8.280 nan 0.000 0.507 136 P HA 0.027 nan 4.420 nan 0.000 0.264 136 P C 1.278 178.644 177.300 0.110 0.000 1.193 136 P CA 1.088 64.240 63.100 0.088 0.000 0.763 136 P CB 0.782 32.505 31.700 0.037 0.000 0.810 137 G N 2.778 111.630 108.800 0.086 0.000 2.205 137 G HA2 -0.394 3.566 3.960 0.001 0.000 0.261 137 G HA3 -0.394 3.566 3.960 0.001 0.000 0.261 137 G C 0.699 175.657 174.900 0.097 0.000 0.980 137 G CA 0.310 45.451 45.100 0.069 0.000 0.632 137 G HN 0.493 nan 8.290 nan 0.000 0.533 138 F N 1.322 121.276 119.950 0.007 0.000 2.075 138 F HA -0.021 4.505 4.527 -0.001 0.000 0.297 138 F C 2.667 178.379 175.800 -0.147 0.000 1.113 138 F CA 2.718 60.711 58.000 -0.013 0.000 1.218 138 F CB -0.424 38.575 39.000 -0.001 0.000 0.984 138 F HN 0.355 nan 8.300 nan 0.000 0.472 139 Q N 0.137 119.648 119.800 -0.481 0.000 2.061 139 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 139 Q C 1.843 177.336 176.000 -0.845 0.000 0.984 139 Q CA 2.215 57.360 55.803 -1.095 0.000 0.846 139 Q CB -0.340 27.751 28.738 -1.079 0.000 0.902 139 Q HN 0.430 nan 8.270 nan 0.000 0.421 140 D N -0.167 119.972 120.400 -0.436 0.000 2.117 140 D HA -0.157 4.484 4.640 0.001 0.000 0.197 140 D C 1.622 177.787 176.300 -0.225 0.000 0.987 140 D CA 0.920 54.753 54.000 -0.278 0.000 0.829 140 D CB -0.400 40.319 40.800 -0.136 0.000 0.961 140 D HN 0.290 nan 8.370 nan 0.000 0.460 141 F N 1.895 121.684 119.950 -0.268 0.000 2.102 141 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 141 F C 2.247 177.932 175.800 -0.193 0.000 1.105 141 F CA 1.669 59.563 58.000 -0.176 0.000 1.239 141 F CB -0.226 38.700 39.000 -0.123 0.000 0.991 141 F HN -0.068 nan 8.300 nan 0.000 0.474 142 A N 0.004 122.532 122.820 -0.488 0.000 1.930 142 A HA -0.166 4.154 4.320 0.001 0.000 0.217 142 A C 2.121 179.540 177.584 -0.274 0.000 1.175 142 A CA 1.751 53.517 52.037 -0.452 0.000 0.627 142 A CB -0.848 17.656 19.000 -0.826 0.000 0.815 142 A HN 0.565 nan 8.150 nan 0.000 0.443 143 E N -0.988 118.973 120.200 -0.398 0.000 2.077 143 E HA -0.252 4.098 4.350 0.001 0.000 0.193 143 E C 2.246 178.760 176.600 -0.143 0.000 0.989 143 E CA 1.384 57.648 56.400 -0.226 0.000 0.800 143 E CB -0.141 29.415 29.700 -0.241 0.000 0.746 143 E HN 0.653 nan 8.360 nan 0.000 0.452 144 Q N 0.233 119.943 119.800 -0.150 0.000 2.124 144 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 144 Q C 1.813 177.726 176.000 -0.146 0.000 0.977 144 Q CA 1.407 57.170 55.803 -0.067 0.000 0.850 144 Q CB -0.415 28.250 28.738 -0.122 0.000 0.901 144 Q HN 0.392 nan 8.270 nan 0.000 0.429 145 Y N -0.493 119.553 120.300 -0.423 0.000 2.181 145 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 145 Y C 1.915 177.675 175.900 -0.232 0.000 1.146 145 Y CA 1.812 59.695 58.100 -0.363 0.000 1.164 145 Y CB -0.720 37.485 38.460 -0.425 0.000 0.982 145 Y HN 0.299 nan 8.280 nan 0.000 0.515 146 Y N -0.768 119.258 120.300 -0.457 0.000 2.114 146 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 146 Y C 1.898 177.341 175.900 -0.761 0.000 1.165 146 Y CA 2.258 59.949 58.100 -0.683 0.000 1.148 146 Y CB -0.884 37.203 38.460 -0.623 0.000 0.972 146 Y HN 0.224 nan 8.280 nan 0.000 0.504 147 W N 0.178 121.460 121.300 -0.031 0.000 2.402 147 W HA -0.136 4.523 4.660 -0.001 0.000 0.286 147 W C 2.078 178.522 176.519 -0.126 0.000 1.221 147 W CA 0.574 57.879 57.345 -0.067 0.000 1.257 147 W CB -0.245 29.169 29.460 -0.077 0.000 1.120 147 W HN 0.029 nan 8.180 nan 0.000 0.551 148 D N -0.100 120.257 120.400 -0.072 0.000 2.097 148 D HA -0.170 4.470 4.640 0.001 0.000 0.197 148 D C 2.242 178.379 176.300 -0.272 0.000 0.984 148 D CA 1.273 55.206 54.000 -0.111 0.000 0.826 148 D CB -0.820 39.913 40.800 -0.111 0.000 0.973 148 D HN 0.021 nan 8.370 nan 0.000 0.460 149 V N 0.083 119.569 119.914 -0.713 0.000 2.719 149 V HA -0.117 4.003 4.120 0.001 0.000 0.252 149 V C 1.900 177.568 176.094 -0.710 0.000 1.065 149 V CA 0.788 62.556 62.300 -0.888 0.000 1.086 149 V CB -0.400 30.590 31.823 -1.388 0.000 0.700 149 V HN 0.052 nan 8.190 nan 0.000 0.467 150 F N 1.784 121.307 119.950 -0.711 0.000 2.126 150 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 150 F C 2.124 177.994 175.800 0.116 0.000 1.096 150 F CA 2.090 60.021 58.000 -0.114 0.000 1.255 150 F CB -0.811 38.195 39.000 0.010 0.000 0.997 150 F HN 0.212 nan 8.300 nan 0.000 0.479 151 G N 0.411 109.390 108.800 0.299 0.000 2.418 151 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 151 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 151 G C 1.561 176.578 174.900 0.195 0.000 1.158 151 G CA 0.932 46.204 45.100 0.287 0.000 0.771 151 G HN 0.434 nan 8.290 nan 0.000 0.545 152 L N 1.251 122.550 121.223 0.126 0.000 2.017 152 L HA -0.006 4.335 4.340 0.001 0.000 0.208 152 L C 2.820 179.657 176.870 -0.056 0.000 1.073 152 L CA 2.537 57.439 54.840 0.103 0.000 0.745 152 L CB -0.813 41.215 42.059 -0.052 0.000 0.894 152 L HN 0.163 nan 8.230 nan 0.000 0.432 153 S N -0.693 114.956 115.700 -0.086 0.000 2.382 153 S HA -0.158 4.312 4.470 0.001 0.000 0.228 153 S C 1.972 176.492 174.600 -0.133 0.000 1.027 153 S CA 1.348 59.483 58.200 -0.109 0.000 0.991 153 S CB -0.379 62.799 63.200 -0.037 0.000 0.823 153 S HN 0.591 nan 8.310 nan 0.000 0.469 154 S N 1.773 117.447 115.700 -0.044 0.000 2.370 154 S HA -0.092 4.378 4.470 0.001 0.000 0.226 154 S C 2.283 176.858 174.600 -0.043 0.000 1.033 154 S CA 1.055 59.262 58.200 0.011 0.000 1.011 154 S CB -0.547 62.688 63.200 0.059 0.000 0.852 154 S HN 0.623 nan 8.310 nan 0.000 0.457 155 A N 1.501 124.225 122.820 -0.161 0.000 1.877 155 A HA -0.022 4.298 4.320 0.001 0.000 0.216 155 A C 2.132 179.621 177.584 -0.158 0.000 1.186 155 A CA 1.227 53.071 52.037 -0.323 0.000 0.620 155 A CB -0.797 17.634 19.000 -0.948 0.000 0.822 155 A HN 0.452 nan 8.150 nan 0.000 0.443 156 L N -0.628 120.546 121.223 -0.083 0.000 2.079 156 L HA -0.187 4.153 4.340 0.001 0.000 0.210 156 L C 2.511 179.497 176.870 0.193 0.000 1.081 156 L CA 1.024 55.907 54.840 0.072 0.000 0.752 156 L CB -0.548 41.590 42.059 0.133 0.000 0.896 156 L HN 0.369 nan 8.230 nan 0.000 0.433 157 L N -0.433 120.856 121.223 0.109 0.000 2.131 157 L HA -0.206 4.134 4.340 0.001 0.000 0.210 157 L C 2.587 179.645 176.870 0.313 0.000 1.092 157 L CA 1.228 56.184 54.840 0.194 0.000 0.759 157 L CB -0.413 41.677 42.059 0.052 0.000 0.903 157 L HN 0.246 nan 8.230 nan 0.000 0.435 158 K N -0.048 120.458 120.400 0.177 0.000 2.057 158 K HA -0.108 4.212 4.320 0.001 0.000 0.207 158 K C 2.164 178.855 176.600 0.151 0.000 1.049 158 K CA 1.279 57.658 56.287 0.154 0.000 0.931 158 K CB -0.455 32.081 32.500 0.060 0.000 0.714 158 K HN 0.375 nan 8.250 nan 0.000 0.440 159 G N 0.304 109.165 108.800 0.100 0.000 2.418 159 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 159 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 159 G C 1.204 176.156 174.900 0.087 0.000 1.158 159 G CA 0.741 45.858 45.100 0.029 0.000 0.771 159 G HN 0.215 nan 8.290 nan 0.000 0.545 160 Y N 1.272 121.687 120.300 0.191 0.000 2.242 160 Y HA 0.049 4.599 4.550 0.000 0.000 0.291 160 Y C 3.142 179.328 175.900 0.477 0.000 1.137 160 Y CA 0.923 59.215 58.100 0.320 0.000 1.181 160 Y CB -0.277 38.326 38.460 0.239 0.000 0.989 160 Y HN 0.268 nan 8.280 nan 0.000 0.527 161 A N 0.073 123.278 122.820 0.642 0.000 1.877 161 A HA -0.172 4.148 4.320 0.001 0.000 0.216 161 A C 2.232 179.900 177.584 0.140 0.000 1.186 161 A CA 1.691 53.941 52.037 0.355 0.000 0.620 161 A CB -1.115 18.044 19.000 0.264 0.000 0.822 161 A HN 0.461 nan 8.150 nan 0.000 0.443 162 L N -0.784 120.518 121.223 0.132 0.000 2.083 162 L HA -0.199 4.141 4.340 0.001 0.000 0.209 162 L C 3.090 180.004 176.870 0.074 0.000 1.083 162 L CA 0.997 55.872 54.840 0.058 0.000 0.752 162 L CB -0.578 41.506 42.059 0.042 0.000 0.899 162 L HN 0.451 nan 8.230 nan 0.000 0.433 163 A N -0.016 122.887 122.820 0.138 0.000 1.978 163 A HA -0.159 4.161 4.320 0.001 0.000 0.220 163 A C 2.069 179.795 177.584 0.236 0.000 1.170 163 A CA 1.449 53.600 52.037 0.190 0.000 0.636 163 A CB -0.604 18.540 19.000 0.240 0.000 0.810 163 A HN 0.423 nan 8.150 nan 0.000 0.448 164 L N -1.181 120.167 121.223 0.208 0.000 2.611 164 L HA 0.240 4.580 4.340 0.001 0.000 0.229 164 L C 1.516 178.352 176.870 -0.057 0.000 1.137 164 L CA 0.459 55.370 54.840 0.119 0.000 0.901 164 L CB -0.071 42.108 42.059 0.199 0.000 1.098 164 L HN 0.576 nan 8.230 nan 0.000 0.456 165 G N -0.393 108.365 108.800 -0.069 0.000 2.136 165 G HA2 -0.218 3.742 3.960 0.001 0.000 0.242 165 G HA3 -0.218 3.742 3.960 0.001 0.000 0.242 165 G C 0.272 175.028 174.900 -0.239 0.000 0.989 165 G CA -0.046 44.971 45.100 -0.138 0.000 0.682 165 G HN 0.175 nan 8.290 nan 0.000 0.522 166 K N 0.519 120.737 120.400 -0.303 0.000 2.210 166 K HA 0.569 4.889 4.320 0.001 0.000 0.236 166 K C 0.710 177.209 176.600 -0.169 0.000 1.016 166 K CA -0.479 55.570 56.287 -0.396 0.000 0.913 166 K CB 0.937 32.934 32.500 -0.837 0.000 1.141 166 K HN 0.559 nan 8.250 nan 0.000 0.462 167 E N -0.082 120.058 120.200 -0.101 0.000 2.392 167 E HA -0.028 4.323 4.350 0.001 0.000 0.259 167 E C 0.694 177.316 176.600 0.036 0.000 1.108 167 E CA 0.112 56.503 56.400 -0.015 0.000 0.916 167 E CB 0.396 30.101 29.700 0.009 0.000 0.989 167 E HN 0.588 nan 8.360 nan 0.000 0.432 168 E N 1.883 122.112 120.200 0.049 0.000 2.338 168 E HA -0.223 4.127 4.350 0.001 0.000 0.197 168 E C 0.421 177.093 176.600 0.119 0.000 1.007 168 E CA 1.274 57.724 56.400 0.083 0.000 0.849 168 E CB -0.350 29.387 29.700 0.063 0.000 0.774 168 E HN 0.635 nan 8.360 nan 0.000 0.506 169 N N -0.325 118.435 118.700 0.101 0.000 2.314 169 N HA 0.080 4.821 4.740 0.001 0.000 0.200 169 N C 0.553 176.126 175.510 0.105 0.000 1.135 169 N CA -0.226 52.884 53.050 0.100 0.000 0.835 169 N CB -0.046 38.474 38.487 0.054 0.000 0.989 169 N HN 0.128 nan 8.380 nan 0.000 0.478 170 F N 0.434 120.342 119.950 -0.070 0.000 2.126 170 F HA -0.177 4.350 4.527 0.000 0.000 0.299 170 F C 1.026 176.743 175.800 -0.137 0.000 1.096 170 F CA 1.659 59.543 58.000 -0.193 0.000 1.255 170 F CB 0.054 38.806 39.000 -0.413 0.000 0.997 170 F HN -0.004 nan 8.300 nan 0.000 0.479 171 F N -0.335 119.765 119.950 0.250 0.000 2.317 171 F HA 0.254 4.781 4.527 0.001 0.000 0.290 171 F C 2.481 178.375 175.800 0.157 0.000 1.075 171 F CA 0.737 58.843 58.000 0.175 0.000 1.380 171 F CB -1.503 37.600 39.000 0.172 0.000 1.093 171 F HN -0.053 nan 8.300 nan 0.000 0.524 172 A N 1.282 124.293 122.820 0.318 0.000 2.024 172 A HA -0.210 4.111 4.320 0.001 0.000 0.220 172 A C 2.271 179.974 177.584 0.198 0.000 1.164 172 A CA 1.702 53.896 52.037 0.261 0.000 0.643 172 A CB -0.938 18.185 19.000 0.206 0.000 0.806 172 A HN 0.482 nan 8.150 nan 0.000 0.451 173 R N -1.371 119.166 120.500 0.061 0.000 2.241 173 R HA -0.118 4.223 4.340 0.001 0.000 0.224 173 R C 0.901 177.105 176.300 -0.161 0.000 1.101 173 R CA 1.623 57.669 56.100 -0.089 0.000 0.995 173 R CB -0.589 29.575 30.300 -0.227 0.000 0.870 173 R HN 0.640 nan 8.270 nan 0.000 0.463 174 H N -0.900 118.246 119.070 0.127 0.000 2.586 174 H HA 0.110 4.666 4.556 0.000 0.000 0.273 174 H C -0.667 174.796 175.328 0.224 0.000 0.997 174 H CA -0.139 55.989 56.048 0.133 0.000 1.177 174 H CB 0.363 30.176 29.762 0.086 0.000 1.471 174 H HN 0.087 nan 8.280 nan 0.000 0.538 175 F N 2.644 122.690 119.950 0.161 0.000 2.307 175 F HA 0.350 4.877 4.527 0.000 0.000 0.369 175 F C -0.580 175.418 175.800 0.329 0.000 1.076 175 F CA -0.915 57.177 58.000 0.152 0.000 1.149 175 F CB 0.220 39.223 39.000 0.004 0.000 1.410 175 F HN -0.278 nan 8.300 nan 0.000 0.481 176 K N 6.414 126.932 120.400 0.196 0.000 2.371 176 K HA 0.402 4.722 4.320 0.001 0.000 0.251 176 K C -2.185 174.481 176.600 0.110 0.000 0.934 176 K CA -1.876 54.529 56.287 0.195 0.000 0.798 176 K CB 2.144 34.735 32.500 0.151 0.000 1.204 176 K HN 0.099 nan 8.250 nan 0.000 0.427 177 P HA -0.181 nan 4.420 nan 0.000 0.218 177 P C 0.137 177.455 177.300 0.030 0.000 1.148 177 P CA 1.266 64.241 63.100 -0.209 0.000 0.822 177 P CB 0.283 31.657 31.700 -0.543 0.000 0.784 178 D N -1.136 119.307 120.400 0.070 0.000 2.317 178 D HA -0.091 4.550 4.640 0.001 0.000 0.211 178 D C 0.789 177.323 176.300 0.389 0.000 0.966 178 D CA 1.224 55.337 54.000 0.188 0.000 0.876 178 D CB -0.204 40.675 40.800 0.131 0.000 0.927 178 D HN 0.380 nan 8.370 nan 0.000 0.519 179 D N -2.283 118.321 120.400 0.341 0.000 2.497 179 D HA -0.020 4.620 4.640 0.001 0.000 0.256 179 D C 0.341 176.904 176.300 0.439 0.000 1.273 179 D CA -0.250 54.049 54.000 0.499 0.000 0.812 179 D CB -0.605 40.459 40.800 0.441 0.000 1.190 179 D HN -0.204 nan 8.370 nan 0.000 0.524 180 T N 0.709 115.431 114.554 0.281 0.000 2.934 180 T HA 0.114 4.464 4.350 0.001 0.000 0.306 180 T C 0.967 175.820 174.700 0.255 0.000 1.042 180 T CA -0.051 62.208 62.100 0.264 0.000 1.145 180 T CB 0.352 69.374 68.868 0.257 0.000 0.982 180 T HN 0.192 nan 8.240 nan 0.000 0.544 181 L N 3.847 125.211 121.223 0.235 0.000 2.629 181 L HA 0.331 4.671 4.340 0.001 0.000 0.230 181 L C 1.545 178.489 176.870 0.124 0.000 1.151 181 L CA -0.510 54.454 54.840 0.206 0.000 0.924 181 L CB -0.669 41.491 42.059 0.169 0.000 1.137 181 L HN 0.720 nan 8.230 nan 0.000 0.457 182 A N 0.364 123.248 122.820 0.105 0.000 2.483 182 A HA 0.386 4.706 4.320 0.001 0.000 0.238 182 A C 0.511 178.088 177.584 -0.012 0.000 1.070 182 A CA 0.147 52.129 52.037 -0.091 0.000 0.770 182 A CB 0.211 19.042 19.000 -0.281 0.000 1.008 182 A HN 0.344 nan 8.150 nan 0.000 0.497 183 S N 0.322 115.945 115.700 -0.129 0.000 2.570 183 S HA 0.701 5.171 4.470 0.001 0.000 0.286 183 S C -0.780 173.813 174.600 -0.012 0.000 1.099 183 S CA -0.737 57.473 58.200 0.015 0.000 0.913 183 S CB 1.503 64.739 63.200 0.060 0.000 1.085 183 S HN 0.796 nan 8.310 nan 0.000 0.480 184 V N 1.888 121.729 119.914 -0.122 0.000 2.483 184 V HA 0.623 4.743 4.120 0.001 0.000 0.295 184 V C -0.629 175.368 176.094 -0.162 0.000 1.035 184 V CA -0.608 61.598 62.300 -0.157 0.000 0.896 184 V CB 1.610 33.139 31.823 -0.489 0.000 0.986 184 V HN 0.846 nan 8.190 nan 0.000 0.447 185 V N 5.847 125.757 119.914 -0.007 0.000 2.487 185 V HA 0.456 4.576 4.120 0.001 0.000 0.298 185 V C -0.342 175.828 176.094 0.128 0.000 1.028 185 V CA -0.536 61.776 62.300 0.021 0.000 0.860 185 V CB 1.763 33.594 31.823 0.012 0.000 0.991 185 V HN 0.647 nan 8.190 nan 0.000 0.427 186 L N 6.181 127.544 121.223 0.234 0.000 2.314 186 L HA 0.539 4.880 4.340 0.001 0.000 0.275 186 L C -0.446 176.660 176.870 0.394 0.000 1.068 186 L CA -0.068 54.986 54.840 0.356 0.000 0.894 186 L CB 0.407 42.728 42.059 0.438 0.000 1.275 186 L HN 0.500 nan 8.230 nan 0.000 0.432 187 I N 3.022 123.740 120.570 0.246 0.000 2.365 187 I HA 0.341 4.512 4.170 0.001 0.000 0.291 187 I C 0.398 176.519 176.117 0.007 0.000 1.004 187 I CA -0.337 60.988 61.300 0.042 0.000 1.311 187 I CB 1.330 39.305 38.000 -0.041 0.000 1.401 187 I HN 0.555 nan 8.210 nan 0.000 0.491 188 R N 6.173 126.478 120.500 -0.326 0.000 2.265 188 R HA 0.365 4.705 4.340 0.001 0.000 0.328 188 R C -1.769 174.363 176.300 -0.280 0.000 0.969 188 R CA -0.531 55.335 56.100 -0.390 0.000 0.832 188 R CB 0.774 30.608 30.300 -0.776 0.000 1.139 188 R HN 0.466 nan 8.270 nan 0.000 0.457 189 Y N 6.279 126.564 120.300 -0.025 0.000 2.353 189 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 189 Y C -1.823 174.115 175.900 0.063 0.000 0.972 189 Y CA -2.139 55.986 58.100 0.042 0.000 1.157 189 Y CB 1.560 40.061 38.460 0.068 0.000 1.157 189 Y HN 0.504 nan 8.280 nan 0.000 0.495 190 P HA 0.055 nan 4.420 nan 0.000 0.282 190 P C -1.229 176.223 177.300 0.253 0.000 1.259 190 P CA -0.450 62.743 63.100 0.155 0.000 0.826 190 P CB 1.364 33.087 31.700 0.038 0.000 1.064 191 Y N 2.747 123.119 120.300 0.119 0.000 2.335 191 Y HA 0.441 4.991 4.550 0.001 0.000 0.331 191 Y C -0.824 175.139 175.900 0.105 0.000 1.094 191 Y CA 0.129 58.312 58.100 0.139 0.000 1.253 191 Y CB 0.254 38.761 38.460 0.078 0.000 1.203 191 Y HN 0.176 nan 8.280 nan 0.000 0.508 192 L N 6.162 127.045 121.223 -0.566 0.000 2.436 192 L HA 0.363 4.703 4.340 0.001 0.000 0.268 192 L C -1.557 175.005 176.870 -0.514 0.000 0.974 192 L CA -0.880 53.677 54.840 -0.471 0.000 0.826 192 L CB 2.150 43.932 42.059 -0.461 0.000 1.291 192 L HN 0.558 nan 8.230 nan 0.000 0.406 193 D N 3.895 124.093 120.400 -0.336 0.000 2.402 193 D HA 0.470 5.110 4.640 0.001 0.000 0.252 193 D C -2.241 174.034 176.300 -0.042 0.000 1.294 193 D CA -0.872 53.044 54.000 -0.141 0.000 0.948 193 D CB 1.614 42.395 40.800 -0.031 0.000 1.202 193 D HN 0.251 nan 8.370 nan 0.000 0.561 194 P HA 0.280 nan 4.420 nan 0.000 0.279 194 P C -1.143 176.168 177.300 0.017 0.000 1.252 194 P CA -0.511 62.600 63.100 0.018 0.000 0.811 194 P CB 0.659 32.374 31.700 0.025 0.000 1.035 195 Y N 2.591 122.885 120.300 -0.010 0.000 2.350 195 Y HA 0.265 4.815 4.550 0.000 0.000 0.340 195 Y C -1.807 174.077 175.900 -0.027 0.000 1.006 195 Y CA -2.198 55.917 58.100 0.024 0.000 1.166 195 Y CB 0.581 39.160 38.460 0.199 0.000 1.168 195 Y HN 0.264 nan 8.280 nan 0.000 0.502 196 P HA 0.121 nan 4.420 nan 0.000 0.271 196 P C 0.279 177.619 177.300 0.066 0.000 1.226 196 P CA 0.492 63.604 63.100 0.019 0.000 0.765 196 P CB 1.078 32.749 31.700 -0.050 0.000 0.835 197 E N 3.402 123.597 120.200 -0.008 0.000 2.160 197 E HA -0.200 4.151 4.350 0.001 0.000 0.195 197 E C 2.017 178.586 176.600 -0.051 0.000 0.991 197 E CA 1.825 58.180 56.400 -0.075 0.000 0.810 197 E CB -1.044 28.610 29.700 -0.078 0.000 0.742 197 E HN 0.613 nan 8.360 nan 0.000 0.466 198 A N 0.284 123.093 122.820 -0.018 0.000 2.070 198 A HA 0.345 4.665 4.320 0.001 0.000 0.220 198 A C 2.559 180.155 177.584 0.020 0.000 1.159 198 A CA 1.772 53.806 52.037 -0.006 0.000 0.656 198 A CB -0.287 18.712 19.000 -0.001 0.000 0.800 198 A HN 1.040 nan 8.150 nan 0.000 0.453 199 A N -0.938 121.915 122.820 0.056 0.000 2.275 199 A HA 0.495 4.815 4.320 0.001 0.000 0.212 199 A C 0.534 178.207 177.584 0.149 0.000 1.201 199 A CA -0.070 52.047 52.037 0.133 0.000 0.843 199 A CB -0.226 18.884 19.000 0.183 0.000 0.873 199 A HN 0.402 nan 8.150 nan 0.000 0.492 200 I N 0.579 121.144 120.570 -0.009 0.000 2.378 200 I HA 0.202 4.372 4.170 0.001 0.000 0.291 200 I C -0.179 175.882 176.117 -0.093 0.000 0.992 200 I CA -0.621 60.585 61.300 -0.156 0.000 1.154 200 I CB 2.084 39.765 38.000 -0.532 0.000 1.315 200 I HN -0.135 nan 8.210 nan 0.000 0.448 201 K N 2.781 123.157 120.400 -0.040 0.000 2.139 201 K HA 0.691 5.011 4.320 0.001 0.000 0.243 201 K C -0.407 176.168 176.600 -0.041 0.000 0.983 201 K CA -0.765 55.505 56.287 -0.029 0.000 0.890 201 K CB 2.134 34.632 32.500 -0.004 0.000 1.090 201 K HN 0.643 nan 8.250 nan 0.000 0.445 202 T N 0.938 115.472 114.554 -0.034 0.000 2.841 202 T HA 0.591 4.941 4.350 0.001 0.000 0.285 202 T C -0.367 174.324 174.700 -0.014 0.000 0.991 202 T CA -0.536 61.545 62.100 -0.031 0.000 0.966 202 T CB 1.536 70.380 68.868 -0.040 0.000 0.962 202 T HN 0.779 nan 8.240 nan 0.000 0.438 203 A N 2.064 124.875 122.820 -0.016 0.000 2.296 203 A HA 0.730 5.050 4.320 0.001 0.000 0.264 203 A C 1.755 179.336 177.584 -0.005 0.000 1.097 203 A CA 0.073 52.103 52.037 -0.011 0.000 0.811 203 A CB -0.200 18.759 19.000 -0.068 0.000 1.072 203 A HN 1.037 nan 8.150 nan 0.000 0.495 204 A N 0.247 123.073 122.820 0.010 0.000 1.978 204 A HA -0.147 4.173 4.320 0.001 0.000 0.220 204 A C 1.421 179.007 177.584 0.002 0.000 1.170 204 A CA 2.124 54.168 52.037 0.012 0.000 0.636 204 A CB -0.651 18.361 19.000 0.020 0.000 0.810 204 A HN 0.914 nan 8.150 nan 0.000 0.448 205 D N -2.256 118.140 120.400 -0.007 0.000 2.349 205 D HA 0.268 4.909 4.640 0.001 0.000 0.224 205 D C 1.152 177.447 176.300 -0.007 0.000 1.029 205 D CA 1.017 55.016 54.000 -0.002 0.000 0.879 205 D CB -0.500 40.305 40.800 0.008 0.000 0.906 205 D HN 0.792 nan 8.370 nan 0.000 0.528 206 G N -0.660 108.133 108.800 -0.013 0.000 2.195 206 G HA2 -0.255 3.706 3.960 0.001 0.000 0.246 206 G HA3 -0.255 3.706 3.960 0.001 0.000 0.246 206 G C 0.405 175.299 174.900 -0.010 0.000 0.984 206 G CA 0.225 45.319 45.100 -0.010 0.000 0.633 206 G HN 0.455 nan 8.290 nan 0.000 0.525 207 T N 2.228 116.771 114.554 -0.020 0.000 2.888 207 T HA 0.404 4.755 4.350 0.001 0.000 0.301 207 T C 0.600 175.302 174.700 0.004 0.000 1.001 207 T CA 0.275 62.369 62.100 -0.011 0.000 1.147 207 T CB 1.027 69.865 68.868 -0.049 0.000 0.931 207 T HN 0.357 nan 8.240 nan 0.000 0.541 208 K N 3.142 123.570 120.400 0.048 0.000 2.322 208 K HA 0.451 4.771 4.320 0.001 0.000 0.283 208 K C -0.400 176.278 176.600 0.129 0.000 1.042 208 K CA -0.222 56.101 56.287 0.061 0.000 0.958 208 K CB 0.545 33.100 32.500 0.092 0.000 0.984 208 K HN 0.444 nan 8.250 nan 0.000 0.473 209 L N 1.084 122.366 121.223 0.099 0.000 2.354 209 L HA 0.277 4.618 4.340 0.001 0.000 0.264 209 L C 0.657 177.642 176.870 0.191 0.000 1.008 209 L CA -0.585 54.336 54.840 0.135 0.000 0.819 209 L CB 2.198 44.302 42.059 0.076 0.000 1.339 209 L HN 0.609 nan 8.230 nan 0.000 0.420 210 S N 0.752 116.602 115.700 0.250 0.000 2.483 210 S HA 0.243 4.714 4.470 0.001 0.000 0.221 210 S C -0.385 174.452 174.600 0.396 0.000 1.030 210 S CA 0.344 58.749 58.200 0.341 0.000 0.925 210 S CB 0.291 63.729 63.200 0.397 0.000 0.795 210 S HN 0.425 nan 8.310 nan 0.000 0.511 211 F N 1.646 121.685 119.950 0.148 0.000 2.588 211 F HA 0.402 4.930 4.527 0.001 0.000 0.314 211 F C -0.457 175.406 175.800 0.105 0.000 1.134 211 F CA -0.841 57.228 58.000 0.116 0.000 0.961 211 F CB 1.151 40.236 39.000 0.142 0.000 1.239 211 F HN -0.215 nan 8.300 nan 0.000 0.448 212 E N 3.920 123.900 120.200 -0.366 0.000 2.376 212 E HA 0.039 4.390 4.350 0.001 0.000 0.254 212 E C -0.515 176.054 176.600 -0.051 0.000 1.213 212 E CA -0.290 55.986 56.400 -0.206 0.000 0.945 212 E CB 0.532 30.035 29.700 -0.328 0.000 1.057 212 E HN 0.663 nan 8.360 nan 0.000 0.479 213 W N 2.751 124.057 121.300 0.010 0.000 2.231 213 W HA 0.126 4.787 4.660 0.000 0.000 0.341 213 W C -0.090 176.497 176.519 0.113 0.000 1.298 213 W CA 0.004 57.398 57.345 0.081 0.000 1.266 213 W CB -0.264 29.270 29.460 0.124 0.000 1.172 213 W HN 0.485 nan 8.180 nan 0.000 0.568 214 H N -0.604 118.540 119.070 0.124 0.000 2.950 214 H HA 0.411 4.967 4.556 0.000 0.000 0.307 214 H C -1.732 173.629 175.328 0.054 0.000 1.403 214 H CA -0.914 55.112 56.048 -0.037 0.000 1.145 214 H CB 0.897 30.599 29.762 -0.100 0.000 1.844 214 H HN 0.559 nan 8.280 nan 0.000 0.515 215 E N 0.762 121.056 120.200 0.156 0.000 2.202 215 E HA 0.217 4.567 4.350 0.001 0.000 0.272 215 E C -0.897 175.884 176.600 0.302 0.000 0.951 215 E CA -0.955 55.551 56.400 0.176 0.000 0.813 215 E CB 1.527 31.344 29.700 0.195 0.000 1.151 215 E HN 0.369 nan 8.360 nan 0.000 0.398 216 D N 0.988 121.607 120.400 0.365 0.000 2.372 216 D HA 0.084 4.725 4.640 0.001 0.000 0.243 216 D C -0.538 175.891 176.300 0.215 0.000 1.121 216 D CA -0.158 54.054 54.000 0.352 0.000 0.898 216 D CB 1.240 42.276 40.800 0.394 0.000 1.202 216 D HN 0.008 nan 8.370 nan 0.000 0.428 217 V N 2.420 122.380 119.914 0.077 0.000 2.299 217 V HA 0.380 4.500 4.120 0.001 0.000 0.255 217 V C 0.168 176.325 176.094 0.105 0.000 1.100 217 V CA 0.011 62.318 62.300 0.012 0.000 0.938 217 V CB -0.626 31.055 31.823 -0.237 0.000 1.139 217 V HN 0.701 nan 8.190 nan 0.000 0.490 218 S N 3.334 119.232 115.700 0.330 0.000 2.627 218 S HA 0.446 4.917 4.470 0.001 0.000 0.268 218 S C -0.233 174.523 174.600 0.260 0.000 1.130 218 S CA -0.627 57.761 58.200 0.313 0.000 0.819 218 S CB 1.681 65.028 63.200 0.245 0.000 1.100 218 S HN 0.251 nan 8.310 nan 0.000 0.465 219 L N 1.171 122.476 121.223 0.136 0.000 2.034 219 L HA 0.529 4.869 4.340 0.001 0.000 0.203 219 L C 0.595 177.341 176.870 -0.206 0.000 1.074 219 L CA 1.840 56.659 54.840 -0.036 0.000 0.748 219 L CB -0.579 41.369 42.059 -0.185 0.000 0.905 219 L HN 0.852 nan 8.230 nan 0.000 0.439 220 I N -4.763 115.650 120.570 -0.262 0.000 3.074 220 I HA 0.506 4.677 4.170 0.001 0.000 0.310 220 I C -0.932 175.091 176.117 -0.158 0.000 1.153 220 I CA -0.607 60.529 61.300 -0.273 0.000 0.993 220 I CB 2.084 39.830 38.000 -0.424 0.000 1.237 220 I HN -0.228 nan 8.210 nan 0.000 0.443 221 T N 2.930 117.405 114.554 -0.131 0.000 2.824 221 T HA 0.593 4.943 4.350 0.001 0.000 0.282 221 T C -0.706 173.908 174.700 -0.143 0.000 0.993 221 T CA -0.467 61.566 62.100 -0.113 0.000 0.967 221 T CB 1.899 70.761 68.868 -0.010 0.000 0.960 221 T HN 0.434 nan 8.240 nan 0.000 0.441 222 V N 4.615 124.461 119.914 -0.114 0.000 2.357 222 V HA 0.479 4.599 4.120 0.001 0.000 0.281 222 V C -0.842 175.329 176.094 0.128 0.000 1.015 222 V CA -0.739 61.550 62.300 -0.019 0.000 0.827 222 V CB 1.139 32.940 31.823 -0.036 0.000 1.018 222 V HN 0.662 nan 8.190 nan 0.000 0.432 223 L N 5.714 127.052 121.223 0.192 0.000 2.333 223 L HA 0.633 4.974 4.340 0.001 0.000 0.280 223 L C -1.057 175.932 176.870 0.198 0.000 1.004 223 L CA -0.458 54.484 54.840 0.171 0.000 0.820 223 L CB 1.577 43.656 42.059 0.034 0.000 1.247 223 L HN 0.610 nan 8.230 nan 0.000 0.416 224 Y N 4.416 124.735 120.300 0.031 0.000 2.330 224 Y HA 0.642 5.193 4.550 0.002 0.000 0.336 224 Y C -0.745 175.137 175.900 -0.030 0.000 1.036 224 Y CA -0.162 57.835 58.100 -0.171 0.000 1.125 224 Y CB 1.103 39.394 38.460 -0.282 0.000 1.194 224 Y HN 0.673 nan 8.280 nan 0.000 0.469 225 Q N 3.352 122.620 119.800 -0.885 0.000 2.423 225 Q HA 0.403 4.743 4.340 0.001 0.000 0.278 225 Q C -0.641 174.855 176.000 -0.839 0.000 1.097 225 Q CA -1.173 54.263 55.803 -0.611 0.000 0.809 225 Q CB 2.426 31.016 28.738 -0.247 0.000 1.391 225 Q HN 0.774 nan 8.270 nan 0.000 0.428 226 S N 0.830 116.302 115.700 -0.380 0.000 2.580 226 S HA -0.051 4.419 4.470 0.001 0.000 0.261 226 S C 0.268 174.760 174.600 -0.180 0.000 1.366 226 S CA -0.105 57.981 58.200 -0.189 0.000 0.996 226 S CB 0.069 63.248 63.200 -0.034 0.000 0.902 226 S HN 0.568 nan 8.310 nan 0.000 0.566 227 N N 0.658 119.296 118.700 -0.105 0.000 3.245 227 N HA 0.324 5.064 4.740 0.001 0.000 0.296 227 N C -1.571 173.893 175.510 -0.077 0.000 1.254 227 N CA -0.162 52.832 53.050 -0.094 0.000 1.190 227 N CB -0.076 38.370 38.487 -0.068 0.000 1.460 227 N HN 0.207 nan 8.380 nan 0.000 0.538 228 V N 1.677 121.538 119.914 -0.088 0.000 2.567 228 V HA 0.183 4.304 4.120 0.001 0.000 0.298 228 V C -0.215 175.820 176.094 -0.099 0.000 1.047 228 V CA -0.988 61.258 62.300 -0.089 0.000 0.880 228 V CB 1.536 33.306 31.823 -0.088 0.000 1.009 228 V HN 0.368 nan 8.190 nan 0.000 0.429 229 Q N 3.714 123.461 119.800 -0.089 0.000 2.330 229 Q HA 0.112 4.452 4.340 0.001 0.000 0.279 229 Q C 0.478 176.416 176.000 -0.102 0.000 1.024 229 Q CA 1.217 56.971 55.803 -0.081 0.000 0.900 229 Q CB 0.922 29.621 28.738 -0.065 0.000 1.221 229 Q HN 1.090 nan 8.270 nan 0.000 0.396 230 N N 2.241 120.884 118.700 -0.095 0.000 1.944 230 N HA 0.083 4.823 4.740 0.001 0.000 0.255 230 N C -0.511 174.960 175.510 -0.064 0.000 1.272 230 N CA -0.238 52.749 53.050 -0.106 0.000 0.783 230 N CB -0.090 38.296 38.487 -0.167 0.000 1.379 230 N HN 0.315 nan 8.380 nan 0.000 0.517 231 L N 1.535 122.721 121.223 -0.062 0.000 2.371 231 L HA 0.412 4.753 4.340 0.001 0.000 0.272 231 L C -0.290 176.552 176.870 -0.045 0.000 1.124 231 L CA -0.253 54.562 54.840 -0.041 0.000 0.816 231 L CB 1.272 43.263 42.059 -0.114 0.000 1.129 231 L HN 0.282 nan 8.230 nan 0.000 0.448 232 Q N 1.853 121.675 119.800 0.037 0.000 2.397 232 Q HA 0.580 4.920 4.340 0.001 0.000 0.275 232 Q C -1.356 174.763 176.000 0.198 0.000 1.090 232 Q CA -0.676 55.185 55.803 0.098 0.000 0.809 232 Q CB 3.498 32.335 28.738 0.164 0.000 1.362 232 Q HN 0.408 nan 8.270 nan 0.000 0.431 233 V N 1.353 121.345 119.914 0.131 0.000 2.555 233 V HA 0.301 4.422 4.120 0.001 0.000 0.302 233 V C -0.841 175.238 176.094 -0.025 0.000 1.038 233 V CA -0.489 61.890 62.300 0.132 0.000 0.887 233 V CB 1.847 33.709 31.823 0.066 0.000 0.991 233 V HN 0.824 nan 8.190 nan 0.000 0.434 234 E N 3.902 123.948 120.200 -0.258 0.000 2.290 234 E HA 0.460 4.810 4.350 0.001 0.000 0.277 234 E C -0.149 176.294 176.600 -0.261 0.000 1.035 234 E CA -0.045 55.963 56.400 -0.654 0.000 0.873 234 E CB 0.897 30.095 29.700 -0.837 0.000 1.029 234 E HN 0.960 nan 8.360 nan 0.000 0.419 235 T N 0.237 114.658 114.554 -0.223 0.000 2.773 235 T HA 0.556 4.906 4.350 0.001 0.000 0.278 235 T C 0.928 175.560 174.700 -0.114 0.000 1.011 235 T CA -0.200 61.832 62.100 -0.113 0.000 1.014 235 T CB 1.275 70.109 68.868 -0.056 0.000 1.293 235 T HN 0.312 nan 8.240 nan 0.000 0.554 236 A N 0.004 122.781 122.820 -0.071 0.000 2.067 236 A HA 0.377 4.697 4.320 0.001 0.000 0.219 236 A C 2.227 179.780 177.584 -0.052 0.000 1.158 236 A CA 1.398 53.399 52.037 -0.060 0.000 0.661 236 A CB -1.299 17.678 19.000 -0.040 0.000 0.801 236 A HN 1.289 nan 8.150 nan 0.000 0.452 237 A N -1.299 121.494 122.820 -0.045 0.000 2.278 237 A HA 0.492 4.812 4.320 0.001 0.000 0.212 237 A C 1.297 178.863 177.584 -0.031 0.000 1.213 237 A CA 1.104 53.123 52.037 -0.029 0.000 0.840 237 A CB -1.088 17.902 19.000 -0.016 0.000 0.866 237 A HN 2.020 nan 8.150 nan 0.000 0.489 238 G N -1.645 107.115 108.800 -0.066 0.000 2.526 238 G HA2 -0.109 3.851 3.960 0.001 0.000 0.250 238 G HA3 -0.109 3.851 3.960 0.001 0.000 0.250 238 G C -0.575 174.266 174.900 -0.097 0.000 1.289 238 G CA -0.618 44.445 45.100 -0.063 0.000 0.947 238 G HN 0.303 nan 8.290 nan 0.000 0.517 239 Y N 1.775 122.071 120.300 -0.008 0.000 2.442 239 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 239 Y C 1.358 177.257 175.900 -0.002 0.000 1.129 239 Y CA 0.634 58.735 58.100 0.002 0.000 1.365 239 Y CB 0.928 39.394 38.460 0.009 0.000 1.233 239 Y HN 0.526 nan 8.280 nan 0.000 0.529 240 Q N 2.054 121.926 119.800 0.120 0.000 2.377 240 Q HA 0.278 4.618 4.340 0.001 0.000 0.271 240 Q C -1.401 174.626 176.000 0.044 0.000 1.077 240 Q CA -1.275 54.564 55.803 0.061 0.000 0.820 240 Q CB 1.958 30.708 28.738 0.019 0.000 1.347 240 Q HN 0.538 nan 8.270 nan 0.000 0.444 241 D N 1.809 122.221 120.400 0.019 0.000 2.351 241 D HA 0.222 4.862 4.640 0.001 0.000 0.251 241 D C -0.435 175.839 176.300 -0.042 0.000 1.137 241 D CA 0.177 54.172 54.000 -0.009 0.000 0.879 241 D CB 0.805 41.600 40.800 -0.008 0.000 1.181 241 D HN 0.335 nan 8.370 nan 0.000 0.448 242 I N 2.128 122.643 120.570 -0.091 0.000 2.325 242 I HA 0.133 4.304 4.170 0.001 0.000 0.291 242 I C 1.244 177.340 176.117 -0.035 0.000 1.019 242 I CA -0.460 60.768 61.300 -0.120 0.000 1.302 242 I CB 0.721 38.535 38.000 -0.309 0.000 1.401 242 I HN 0.343 nan 8.210 nan 0.000 0.485 243 E N 5.198 125.417 120.200 0.031 0.000 2.415 243 E HA 0.526 4.876 4.350 0.001 0.000 0.262 243 E C 0.139 176.792 176.600 0.088 0.000 1.038 243 E CA -0.126 56.299 56.400 0.042 0.000 0.921 243 E CB 0.663 30.385 29.700 0.038 0.000 0.950 243 E HN 0.785 nan 8.360 nan 0.000 0.438 244 A N 1.445 124.269 122.820 0.005 0.000 2.322 244 A HA 0.543 4.863 4.320 0.001 0.000 0.269 244 A C -0.102 177.393 177.584 -0.149 0.000 1.094 244 A CA 0.172 52.198 52.037 -0.019 0.000 0.807 244 A CB 0.691 19.650 19.000 -0.068 0.000 1.047 244 A HN 0.680 nan 8.150 nan 0.000 0.487 245 D N 0.703 120.945 120.400 -0.263 0.000 2.351 245 D HA 0.108 4.748 4.640 0.001 0.000 0.235 245 D C -0.677 175.448 176.300 -0.291 0.000 1.331 245 D CA -0.322 53.408 54.000 -0.450 0.000 0.959 245 D CB 0.740 40.904 40.800 -1.059 0.000 1.432 245 D HN 0.512 nan 8.370 nan 0.000 0.544 246 D N 1.426 121.715 120.400 -0.184 0.000 2.324 246 D HA -0.072 4.568 4.640 0.001 0.000 0.235 246 D C 1.183 177.527 176.300 0.074 0.000 1.095 246 D CA 0.320 54.242 54.000 -0.131 0.000 0.871 246 D CB -0.072 40.668 40.800 -0.100 0.000 0.906 246 D HN 0.308 nan 8.370 nan 0.000 0.522 247 T N -4.507 110.056 114.554 0.016 0.000 2.990 247 T HA 0.344 4.694 4.350 0.001 0.000 0.250 247 T C 1.047 175.884 174.700 0.229 0.000 1.041 247 T CA 0.114 62.280 62.100 0.110 0.000 1.010 247 T CB 0.435 69.329 68.868 0.044 0.000 1.003 247 T HN 0.121 nan 8.240 nan 0.000 0.499 248 G N -0.487 108.392 108.800 0.131 0.000 2.597 248 G HA2 0.603 4.564 3.960 0.001 0.000 0.317 248 G HA3 0.603 4.564 3.960 0.001 0.000 0.317 248 G C -1.776 173.249 174.900 0.208 0.000 1.230 248 G CA -1.053 44.234 45.100 0.312 0.000 0.996 248 G HN 0.279 nan 8.290 nan 0.000 0.490 249 Y N -0.609 119.867 120.300 0.293 0.000 2.330 249 Y HA 0.425 4.975 4.550 -0.000 0.000 0.336 249 Y C 0.190 176.145 175.900 0.092 0.000 1.036 249 Y CA -0.512 57.677 58.100 0.148 0.000 1.125 249 Y CB 2.039 40.486 38.460 -0.022 0.000 1.194 249 Y HN 0.373 nan 8.280 nan 0.000 0.469 250 L N 5.688 126.939 121.223 0.047 0.000 2.290 250 L HA 0.425 4.765 4.340 0.001 0.000 0.284 250 L C -1.093 175.625 176.870 -0.253 0.000 1.078 250 L CA -0.105 54.514 54.840 -0.369 0.000 0.815 250 L CB -0.032 41.785 42.059 -0.403 0.000 1.162 250 L HN 0.367 nan 8.230 nan 0.000 0.435 251 I N 5.734 126.009 120.570 -0.492 0.000 2.474 251 I HA 0.502 4.673 4.170 0.001 0.000 0.294 251 I C -0.454 175.338 176.117 -0.541 0.000 1.005 251 I CA -0.528 60.431 61.300 -0.570 0.000 1.113 251 I CB 1.450 38.819 38.000 -1.051 0.000 1.289 251 I HN 0.786 nan 8.210 nan 0.000 0.436 252 N N 3.956 122.394 118.700 -0.436 0.000 2.708 252 N HA 0.341 5.081 4.740 0.001 0.000 0.257 252 N C -1.347 173.966 175.510 -0.327 0.000 1.373 252 N CA -0.419 52.296 53.050 -0.558 0.000 0.843 252 N CB 1.751 39.541 38.487 -1.162 0.000 1.503 252 N HN 0.422 nan 8.380 nan 0.000 0.504 253 C N 0.256 119.389 119.300 -0.278 0.000 2.539 253 C HA 0.711 5.171 4.460 0.001 0.000 0.392 253 C C 1.486 176.417 174.990 -0.099 0.000 1.269 253 C CA 0.065 58.964 59.018 -0.198 0.000 2.250 253 C CB 0.241 27.905 27.740 -0.127 0.000 2.584 253 C HN 0.762 nan 8.230 nan 0.000 0.589 254 G N 0.803 109.587 108.800 -0.027 0.000 2.552 254 G HA2 0.432 4.393 3.960 0.001 0.000 0.318 254 G HA3 0.432 4.393 3.960 0.001 0.000 0.318 254 G C 0.849 175.816 174.900 0.112 0.000 1.240 254 G CA 0.281 45.441 45.100 0.100 0.000 1.002 254 G HN 0.854 nan 8.290 nan 0.000 0.493 255 S N -1.553 114.270 115.700 0.204 0.000 2.481 255 S HA -0.147 4.324 4.470 0.001 0.000 0.231 255 S C 1.844 176.489 174.600 0.075 0.000 0.996 255 S CA 0.914 59.223 58.200 0.182 0.000 0.942 255 S CB -0.428 62.923 63.200 0.253 0.000 0.768 255 S HN 0.565 nan 8.310 nan 0.000 0.520 256 Y N 1.569 121.727 120.300 -0.238 0.000 2.242 256 Y HA 0.019 4.570 4.550 0.001 0.000 0.291 256 Y C 2.396 178.203 175.900 -0.154 0.000 1.137 256 Y CA 1.595 59.383 58.100 -0.520 0.000 1.181 256 Y CB -0.358 37.623 38.460 -0.799 0.000 0.989 256 Y HN 0.328 nan 8.280 nan 0.000 0.527 257 M N 0.085 119.672 119.600 -0.022 0.000 2.132 257 M HA -0.080 4.400 4.480 0.001 0.000 0.263 257 M C 2.222 178.489 176.300 -0.056 0.000 1.065 257 M CA 1.996 57.263 55.300 -0.055 0.000 1.122 257 M CB -0.696 31.848 32.600 -0.093 0.000 1.365 257 M HN 0.232 nan 8.290 nan 0.000 0.411 258 A N -1.043 121.763 122.820 -0.022 0.000 1.902 258 A HA -0.239 4.081 4.320 0.001 0.000 0.217 258 A C 2.321 179.867 177.584 -0.064 0.000 1.181 258 A CA 1.998 54.029 52.037 -0.011 0.000 0.623 258 A CB -1.386 17.635 19.000 0.035 0.000 0.818 258 A HN 0.769 nan 8.150 nan 0.000 0.443 259 H N -0.081 118.873 119.070 -0.193 0.000 2.321 259 H HA -0.061 4.495 4.556 0.000 0.000 0.300 259 H C 1.915 177.066 175.328 -0.295 0.000 1.087 259 H CA 1.903 57.801 56.048 -0.250 0.000 1.319 259 H CB -0.136 29.415 29.762 -0.353 0.000 1.379 259 H HN 0.421 nan 8.280 nan 0.000 0.501 260 L N 0.521 121.500 121.223 -0.407 0.000 2.141 260 L HA -0.111 4.229 4.340 0.001 0.000 0.209 260 L C 2.359 178.881 176.870 -0.580 0.000 1.094 260 L CA 1.645 56.253 54.840 -0.386 0.000 0.763 260 L CB -0.259 41.748 42.059 -0.086 0.000 0.908 260 L HN 0.420 nan 8.230 nan 0.000 0.437 261 T N -4.808 109.445 114.554 -0.503 0.000 3.105 261 T HA 0.083 4.433 4.350 0.001 0.000 0.253 261 T C 0.837 175.299 174.700 -0.397 0.000 1.047 261 T CA -0.104 61.614 62.100 -0.636 0.000 0.944 261 T CB -0.232 68.413 68.868 -0.371 0.000 1.016 261 T HN 0.264 nan 8.240 nan 0.000 0.544 262 N N 2.318 120.817 118.700 -0.335 0.000 2.725 262 N HA -0.247 4.494 4.740 0.001 0.000 0.251 262 N C 0.139 175.591 175.510 -0.096 0.000 1.031 262 N CA 0.943 53.869 53.050 -0.206 0.000 0.720 262 N CB -2.035 36.335 38.487 -0.194 0.000 0.930 262 N HN 0.556 nan 8.380 nan 0.000 0.543 263 N N -2.383 116.278 118.700 -0.064 0.000 2.828 263 N HA -0.294 4.446 4.740 0.001 0.000 0.248 263 N C 0.571 176.116 175.510 0.058 0.000 1.044 263 N CA 1.248 54.300 53.050 0.004 0.000 0.851 263 N CB -1.614 36.879 38.487 0.009 0.000 1.136 263 N HN 0.648 nan 8.380 nan 0.000 0.572 264 Y N 0.248 120.489 120.300 -0.098 0.000 2.145 264 Y HA -0.073 4.478 4.550 0.001 0.000 0.286 264 Y C 0.165 176.150 175.900 0.141 0.000 1.145 264 Y CA 1.723 59.786 58.100 -0.062 0.000 1.148 264 Y CB -0.016 38.314 38.460 -0.216 0.000 0.981 264 Y HN 0.151 nan 8.280 nan 0.000 0.507 265 Y N 2.698 122.960 120.300 -0.063 0.000 2.491 265 Y HA 0.345 4.896 4.550 0.001 0.000 0.334 265 Y C 0.103 175.965 175.900 -0.062 0.000 0.969 265 Y CA -1.861 56.175 58.100 -0.107 0.000 1.241 265 Y CB 0.005 38.452 38.460 -0.020 0.000 1.105 265 Y HN -0.035 nan 8.280 nan 0.000 0.503 266 K N 1.595 122.045 120.400 0.082 0.000 2.219 266 K HA 0.545 4.865 4.320 0.001 0.000 0.258 266 K C 0.095 176.710 176.600 0.025 0.000 1.008 266 K CA -0.478 55.835 56.287 0.043 0.000 0.928 266 K CB 0.792 33.307 32.500 0.024 0.000 0.983 266 K HN 0.651 nan 8.250 nan 0.000 0.484 267 A N 4.168 127.012 122.820 0.040 0.000 2.310 267 A HA 0.247 4.568 4.320 0.001 0.000 0.300 267 A C -2.128 175.494 177.584 0.062 0.000 1.269 267 A CA -1.511 50.551 52.037 0.042 0.000 0.909 267 A CB -0.372 18.686 19.000 0.095 0.000 1.144 267 A HN 0.391 nan 8.150 nan 0.000 0.540 268 P HA 0.159 nan 4.420 nan 0.000 0.271 268 P C -0.408 177.061 177.300 0.281 0.000 1.216 268 P CA 0.220 63.385 63.100 0.107 0.000 0.771 268 P CB 0.608 32.334 31.700 0.044 0.000 0.864 269 I N 5.129 125.830 120.570 0.219 0.000 2.416 269 I HA 0.170 4.340 4.170 0.001 0.000 0.288 269 I C 1.183 177.491 176.117 0.319 0.000 1.051 269 I CA 0.060 61.495 61.300 0.225 0.000 1.375 269 I CB 0.106 38.191 38.000 0.142 0.000 1.407 269 I HN 0.524 nan 8.210 nan 0.000 0.516 270 H N 6.294 125.464 119.070 0.167 0.000 2.990 270 H HA 0.775 5.331 4.556 0.001 0.000 0.343 270 H C -1.304 174.151 175.328 0.212 0.000 1.270 270 H CA -1.291 54.889 56.048 0.221 0.000 1.118 270 H CB 1.655 31.552 29.762 0.226 0.000 1.861 270 H HN 0.656 nan 8.280 nan 0.000 0.544 271 R N 0.015 120.705 120.500 0.317 0.000 2.752 271 R HA 0.646 4.987 4.340 0.001 0.000 0.271 271 R C -1.950 174.510 176.300 0.267 0.000 1.026 271 R CA -1.076 55.200 56.100 0.295 0.000 0.901 271 R CB 1.677 32.084 30.300 0.177 0.000 1.243 271 R HN 0.262 nan 8.270 nan 0.000 0.463 272 V N 2.085 122.161 119.914 0.270 0.000 2.350 272 V HA 0.319 4.439 4.120 0.001 0.000 0.285 272 V C -0.060 176.094 176.094 0.101 0.000 1.014 272 V CA -0.881 61.520 62.300 0.168 0.000 0.831 272 V CB 1.373 33.316 31.823 0.199 0.000 1.000 272 V HN 0.608 nan 8.190 nan 0.000 0.433 273 K N 3.088 123.507 120.400 0.031 0.000 2.355 273 K HA 0.083 4.403 4.320 0.001 0.000 0.270 273 K C -0.281 176.336 176.600 0.028 0.000 1.003 273 K CA -0.336 55.970 56.287 0.031 0.000 0.957 273 K CB 0.999 33.492 32.500 -0.013 0.000 0.939 273 K HN 0.695 nan 8.250 nan 0.000 0.482 274 W N 3.750 124.995 121.300 -0.092 0.000 2.303 274 W HA 0.232 4.893 4.660 0.002 0.000 0.318 274 W C -1.151 175.269 176.519 -0.166 0.000 1.362 274 W CA -0.210 57.049 57.345 -0.143 0.000 1.234 274 W CB 0.434 29.790 29.460 -0.173 0.000 1.248 274 W HN 0.109 nan 8.180 nan 0.000 0.546 275 V N 7.187 126.546 119.914 -0.926 0.000 2.686 275 V HA 0.123 4.244 4.120 0.001 0.000 0.306 275 V C -0.317 175.161 176.094 -1.026 0.000 1.065 275 V CA -1.205 60.515 62.300 -0.967 0.000 0.894 275 V CB 1.722 33.267 31.823 -0.463 0.000 1.004 275 V HN 0.512 nan 8.190 nan 0.000 0.424 276 N N 3.492 121.577 118.700 -1.025 0.000 2.807 276 N HA 0.591 5.331 4.740 0.001 0.000 0.259 276 N C -0.452 175.076 175.510 0.031 0.000 1.149 276 N CA 0.232 53.051 53.050 -0.384 0.000 1.042 276 N CB 0.645 39.005 38.487 -0.211 0.000 1.367 276 N HN 0.977 nan 8.380 nan 0.000 0.516 277 A N 1.748 124.615 122.820 0.079 0.000 2.547 277 A HA 0.401 4.721 4.320 0.001 0.000 0.297 277 A C -0.847 176.839 177.584 0.170 0.000 1.056 277 A CA -0.786 51.325 52.037 0.124 0.000 0.688 277 A CB 1.037 20.027 19.000 -0.017 0.000 1.282 277 A HN 0.414 nan 8.150 nan 0.000 0.400 278 E N 1.530 121.832 120.200 0.170 0.000 2.166 278 E HA 0.465 4.816 4.350 0.001 0.000 0.279 278 E C 0.205 176.871 176.600 0.110 0.000 1.095 278 E CA 0.202 56.694 56.400 0.153 0.000 0.888 278 E CB 0.048 29.823 29.700 0.125 0.000 1.041 278 E HN 0.618 nan 8.360 nan 0.000 0.414 279 R N 2.356 122.940 120.500 0.140 0.000 2.766 279 R HA 0.492 4.832 4.340 0.001 0.000 0.270 279 R C -0.920 175.494 176.300 0.190 0.000 1.035 279 R CA -1.055 55.121 56.100 0.127 0.000 0.911 279 R CB 1.093 31.431 30.300 0.064 0.000 1.243 279 R HN 0.357 nan 8.270 nan 0.000 0.460 280 Q N 0.421 120.333 119.800 0.187 0.000 2.365 280 Q HA 0.462 4.802 4.340 0.001 0.000 0.269 280 Q C -1.356 174.774 176.000 0.216 0.000 1.061 280 Q CA -0.998 54.956 55.803 0.251 0.000 0.816 280 Q CB 2.620 31.543 28.738 0.309 0.000 1.325 280 Q HN 0.571 nan 8.270 nan 0.000 0.446 281 S N 2.725 118.581 115.700 0.261 0.000 2.779 281 S HA 0.513 4.983 4.470 0.001 0.000 0.293 281 S C -1.215 173.510 174.600 0.208 0.000 1.150 281 S CA -0.544 57.780 58.200 0.207 0.000 1.057 281 S CB 0.300 63.661 63.200 0.269 0.000 1.021 281 S HN 0.548 nan 8.310 nan 0.000 0.485 282 L N 6.698 128.049 121.223 0.213 0.000 2.495 282 L HA 0.440 4.780 4.340 0.001 0.000 0.248 282 L C -2.372 174.597 176.870 0.165 0.000 1.229 282 L CA -1.712 53.260 54.840 0.220 0.000 0.942 282 L CB 1.222 43.450 42.059 0.281 0.000 1.242 282 L HN 0.419 nan 8.230 nan 0.000 0.484 283 P HA 0.128 nan 4.420 nan 0.000 0.278 283 P C -1.065 176.111 177.300 -0.207 0.000 1.238 283 P CA -0.202 62.767 63.100 -0.219 0.000 0.794 283 P CB 1.345 32.665 31.700 -0.632 0.000 0.955 284 F N 3.060 122.768 119.950 -0.403 0.000 2.427 284 F HA 0.471 4.999 4.527 0.003 0.000 0.348 284 F C -1.198 174.325 175.800 -0.462 0.000 1.125 284 F CA -1.396 56.387 58.000 -0.362 0.000 0.989 284 F CB 0.541 39.382 39.000 -0.265 0.000 1.165 284 F HN 0.047 nan 8.300 nan 0.000 0.442 285 F N 6.019 125.705 119.950 -0.440 0.000 2.404 285 F HA 0.363 4.891 4.527 0.002 0.000 0.358 285 F C 0.010 175.412 175.800 -0.663 0.000 1.120 285 F CA -0.857 56.913 58.000 -0.384 0.000 1.144 285 F CB 0.983 39.864 39.000 -0.199 0.000 1.133 285 F HN 0.073 nan 8.300 nan 0.000 0.495 286 V N 5.264 124.935 119.914 -0.406 0.000 2.352 286 V HA 0.137 4.257 4.120 0.001 0.000 0.253 286 V C -0.066 175.825 176.094 -0.337 0.000 1.083 286 V CA -0.324 61.663 62.300 -0.521 0.000 0.993 286 V CB -0.579 30.893 31.823 -0.584 0.000 1.111 286 V HN 0.603 nan 8.190 nan 0.000 0.490 287 N N 4.431 122.976 118.700 -0.258 0.000 2.370 287 N HA 0.618 5.359 4.740 0.001 0.000 0.303 287 N C -0.133 175.108 175.510 -0.449 0.000 1.103 287 N CA -0.615 52.212 53.050 -0.371 0.000 0.848 287 N CB 2.421 40.893 38.487 -0.025 0.000 1.235 287 N HN 0.348 nan 8.380 nan 0.000 0.496 288 L N -0.111 120.449 121.223 -1.104 0.000 2.855 288 L HA 0.506 4.846 4.340 0.001 0.000 0.204 288 L C 1.590 178.389 176.870 -0.118 0.000 1.206 288 L CA -0.833 53.738 54.840 -0.447 0.000 0.942 288 L CB -0.096 41.643 42.059 -0.532 0.000 1.832 288 L HN 0.449 nan 8.230 nan 0.000 0.522 289 G N -2.070 106.783 108.800 0.088 0.000 2.537 289 G HA2 0.095 4.055 3.960 0.001 0.000 0.273 289 G HA3 0.095 4.055 3.960 0.001 0.000 0.273 289 G C 0.018 175.091 174.900 0.288 0.000 1.189 289 G CA -0.180 45.068 45.100 0.245 0.000 0.881 289 G HN 0.552 nan 8.290 nan 0.000 0.535 290 Y N -0.281 120.175 120.300 0.261 0.000 2.207 290 Y HA -0.132 4.418 4.550 0.000 0.000 0.287 290 Y C 1.901 177.923 175.900 0.204 0.000 1.156 290 Y CA 2.262 60.515 58.100 0.255 0.000 1.182 290 Y CB 0.455 39.121 38.460 0.345 0.000 0.979 290 Y HN 0.403 nan 8.280 nan 0.000 0.521 291 D N -0.790 119.780 120.400 0.284 0.000 2.340 291 D HA 0.087 4.727 4.640 0.001 0.000 0.217 291 D C 0.026 176.414 176.300 0.146 0.000 1.081 291 D CA 0.211 54.319 54.000 0.180 0.000 0.842 291 D CB 0.070 40.998 40.800 0.213 0.000 0.934 291 D HN 0.033 nan 8.370 nan 0.000 0.511 292 S N 0.297 116.088 115.700 0.152 0.000 2.516 292 S HA 0.245 4.715 4.470 0.001 0.000 0.282 292 S C 0.185 174.813 174.600 0.046 0.000 1.286 292 S CA -0.244 58.019 58.200 0.106 0.000 1.066 292 S CB 1.360 64.599 63.200 0.065 0.000 0.884 292 S HN -0.089 nan 8.310 nan 0.000 0.491 293 V N 5.367 125.277 119.914 -0.008 0.000 2.577 293 V HA 0.462 4.583 4.120 0.001 0.000 0.303 293 V C -0.329 175.722 176.094 -0.072 0.000 1.042 293 V CA -0.579 61.745 62.300 0.041 0.000 0.872 293 V CB 1.572 33.441 31.823 0.075 0.000 0.998 293 V HN 0.762 nan 8.190 nan 0.000 0.423 294 I N 2.995 123.562 120.570 -0.005 0.000 2.404 294 I HA 0.394 4.564 4.170 0.001 0.000 0.293 294 I C -0.445 175.715 176.117 0.071 0.000 0.992 294 I CA -0.626 60.644 61.300 -0.049 0.000 1.149 294 I CB 1.848 39.823 38.000 -0.043 0.000 1.315 294 I HN 0.520 nan 8.210 nan 0.000 0.446 295 D N 8.330 128.787 120.400 0.095 0.000 2.401 295 D HA 0.166 4.806 4.640 0.001 0.000 0.254 295 D C -2.230 174.186 176.300 0.194 0.000 1.192 295 D CA -0.970 53.101 54.000 0.119 0.000 0.885 295 D CB 0.641 41.507 40.800 0.110 0.000 1.147 295 D HN 0.145 nan 8.370 nan 0.000 0.478 296 P HA 0.149 nan 4.420 nan 0.000 0.269 296 P C -0.607 176.754 177.300 0.102 0.000 1.209 296 P CA -0.100 62.981 63.100 -0.032 0.000 0.776 296 P CB 0.355 31.884 31.700 -0.285 0.000 0.876 297 F N -0.840 119.054 119.950 -0.093 0.000 2.726 297 F HA 0.767 5.295 4.527 0.000 0.000 0.324 297 F C -1.205 174.518 175.800 -0.128 0.000 1.140 297 F CA -1.215 56.726 58.000 -0.098 0.000 0.964 297 F CB 1.239 40.182 39.000 -0.095 0.000 1.399 297 F HN 0.051 nan 8.300 nan 0.000 0.491 298 D N 0.843 121.211 120.400 -0.052 0.000 2.386 298 D HA 0.389 5.030 4.640 0.001 0.000 0.247 298 D C -2.434 173.787 176.300 -0.133 0.000 1.336 298 D CA -2.086 51.805 54.000 -0.183 0.000 0.976 298 D CB 2.095 42.816 40.800 -0.132 0.000 1.257 298 D HN 0.213 nan 8.370 nan 0.000 0.570 299 P HA 0.113 nan 4.420 nan 0.000 0.242 299 P C 0.801 177.829 177.300 -0.453 0.000 1.197 299 P CA 0.377 63.262 63.100 -0.358 0.000 0.765 299 P CB 0.294 31.643 31.700 -0.585 0.000 0.936 300 R N -0.862 119.423 120.500 -0.358 0.000 2.312 300 R HA 0.139 4.479 4.340 0.001 0.000 0.205 300 R C 0.376 176.604 176.300 -0.119 0.000 0.904 300 R CA 0.159 56.131 56.100 -0.213 0.000 1.052 300 R CB 0.327 30.556 30.300 -0.119 0.000 1.014 300 R HN 0.169 nan 8.270 nan 0.000 0.503 301 E N 0.460 120.594 120.200 -0.110 0.000 2.175 301 E HA 0.153 4.503 4.350 0.001 0.000 0.278 301 E C -1.938 174.626 176.600 -0.061 0.000 0.969 301 E CA -2.237 54.122 56.400 -0.069 0.000 0.796 301 E CB 1.595 31.261 29.700 -0.057 0.000 1.104 301 E HN -0.172 nan 8.360 nan 0.000 0.395 302 P HA -0.196 nan 4.420 nan 0.000 0.216 302 P C 0.731 178.007 177.300 -0.041 0.000 1.157 302 P CA 1.478 64.552 63.100 -0.043 0.000 0.880 302 P CB 0.225 31.906 31.700 -0.033 0.000 0.791 303 N N -1.579 117.101 118.700 -0.034 0.000 2.398 303 N HA 0.080 4.820 4.740 0.001 0.000 0.188 303 N C 1.232 176.726 175.510 -0.027 0.000 1.122 303 N CA 0.805 53.838 53.050 -0.029 0.000 0.866 303 N CB -1.164 37.310 38.487 -0.022 0.000 0.970 303 N HN 0.197 nan 8.380 nan 0.000 0.462 304 G N -1.149 107.634 108.800 -0.028 0.000 2.196 304 G HA2 -0.355 3.605 3.960 0.001 0.000 0.268 304 G HA3 -0.355 3.605 3.960 0.001 0.000 0.268 304 G C -0.023 174.895 174.900 0.029 0.000 0.975 304 G CA 0.768 45.867 45.100 -0.001 0.000 0.648 304 G HN 0.486 nan 8.290 nan 0.000 0.538 305 K N -0.271 120.131 120.400 0.003 0.000 2.154 305 K HA 0.719 5.039 4.320 0.001 0.000 0.264 305 K C 0.559 177.149 176.600 -0.016 0.000 1.008 305 K CA 0.176 56.466 56.287 0.006 0.000 0.937 305 K CB 1.742 34.240 32.500 -0.003 0.000 1.002 305 K HN 1.074 nan 8.250 nan 0.000 0.469 306 S N 0.105 115.792 115.700 -0.022 0.000 2.570 306 S HA 0.340 4.811 4.470 0.001 0.000 0.286 306 S C -0.647 173.924 174.600 -0.048 0.000 1.099 306 S CA -0.754 57.411 58.200 -0.058 0.000 0.913 306 S CB 1.518 64.651 63.200 -0.112 0.000 1.085 306 S HN 0.581 nan 8.310 nan 0.000 0.480 307 D N 2.095 122.465 120.400 -0.050 0.000 2.434 307 D HA 0.230 4.871 4.640 0.001 0.000 0.232 307 D C 0.066 176.348 176.300 -0.030 0.000 1.166 307 D CA 0.125 54.108 54.000 -0.030 0.000 0.830 307 D CB 0.117 40.906 40.800 -0.019 0.000 0.960 307 D HN 0.377 nan 8.370 nan 0.000 0.497 308 R N 0.789 121.250 120.500 -0.064 0.000 2.486 308 R HA 0.268 4.608 4.340 0.001 0.000 0.286 308 R C 0.315 176.609 176.300 -0.010 0.000 0.999 308 R CA -0.632 55.434 56.100 -0.056 0.000 0.993 308 R CB 1.628 31.776 30.300 -0.254 0.000 1.084 308 R HN -0.094 nan 8.270 nan 0.000 0.487 309 E N 2.614 122.866 120.200 0.087 0.000 2.277 309 E HA 0.241 4.591 4.350 0.001 0.000 0.274 309 E C -2.234 174.462 176.600 0.159 0.000 1.022 309 E CA -2.286 54.170 56.400 0.092 0.000 0.853 309 E CB 0.808 30.556 29.700 0.079 0.000 1.086 309 E HN 0.283 nan 8.360 nan 0.000 0.397 310 P HA 0.044 nan 4.420 nan 0.000 0.266 310 P C -0.659 176.722 177.300 0.136 0.000 1.195 310 P CA -0.172 63.009 63.100 0.134 0.000 0.768 310 P CB 0.348 32.101 31.700 0.088 0.000 0.838 311 L N 2.796 124.114 121.223 0.158 0.000 2.406 311 L HA 0.420 4.761 4.340 0.001 0.000 0.272 311 L C -0.129 176.845 176.870 0.173 0.000 0.980 311 L CA -0.522 54.378 54.840 0.100 0.000 0.831 311 L CB 1.429 43.467 42.059 -0.036 0.000 1.253 311 L HN 0.409 nan 8.230 nan 0.000 0.406 312 S N 3.259 119.011 115.700 0.087 0.000 2.572 312 S HA 0.061 4.531 4.470 0.001 0.000 0.279 312 S C 1.027 175.633 174.600 0.010 0.000 1.341 312 S CA 0.050 58.284 58.200 0.056 0.000 1.043 312 S CB 0.296 63.480 63.200 -0.027 0.000 0.887 312 S HN 0.666 nan 8.310 nan 0.000 0.516 313 Y N 3.171 123.391 120.300 -0.133 0.000 2.224 313 Y HA 0.054 4.604 4.550 0.001 0.000 0.289 313 Y C 2.375 178.168 175.900 -0.178 0.000 1.146 313 Y CA 2.010 59.948 58.100 -0.270 0.000 1.182 313 Y CB -0.911 37.332 38.460 -0.361 0.000 0.983 313 Y HN 0.905 nan 8.280 nan 0.000 0.524 314 G N -0.461 108.194 108.800 -0.243 0.000 2.440 314 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 314 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 314 G C 1.324 175.971 174.900 -0.422 0.000 1.154 314 G CA 1.258 45.987 45.100 -0.619 0.000 0.767 314 G HN 0.325 nan 8.290 nan 0.000 0.552 315 D N -0.622 119.581 120.400 -0.329 0.000 2.084 315 D HA -0.127 4.513 4.640 0.001 0.000 0.194 315 D C 1.964 178.181 176.300 -0.138 0.000 0.990 315 D CA 0.918 54.819 54.000 -0.166 0.000 0.826 315 D CB -0.480 40.262 40.800 -0.096 0.000 0.971 315 D HN 0.363 nan 8.370 nan 0.000 0.453 316 Y N 1.107 121.240 120.300 -0.279 0.000 2.114 316 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 316 Y C 2.128 177.837 175.900 -0.318 0.000 1.165 316 Y CA 1.345 59.259 58.100 -0.309 0.000 1.148 316 Y CB -0.545 37.662 38.460 -0.421 0.000 0.972 316 Y HN -0.017 nan 8.280 nan 0.000 0.504 317 L N 0.742 121.670 121.223 -0.491 0.000 2.005 317 L HA -0.181 4.160 4.340 0.001 0.000 0.207 317 L C 2.626 179.327 176.870 -0.281 0.000 1.072 317 L CA 2.319 56.902 54.840 -0.428 0.000 0.744 317 L CB -1.215 40.776 42.059 -0.113 0.000 0.895 317 L HN 0.467 nan 8.230 nan 0.000 0.433 318 Q N -0.796 118.912 119.800 -0.155 0.000 2.096 318 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 318 Q C 1.832 177.753 176.000 -0.131 0.000 0.982 318 Q CA 1.941 57.695 55.803 -0.082 0.000 0.850 318 Q CB -0.050 28.694 28.738 0.011 0.000 0.901 318 Q HN 0.593 nan 8.270 nan 0.000 0.422 319 N N -0.406 118.192 118.700 -0.170 0.000 2.270 319 N HA -0.083 4.657 4.740 0.001 0.000 0.181 319 N C 1.639 177.018 175.510 -0.217 0.000 1.016 319 N CA 1.235 54.187 53.050 -0.163 0.000 0.870 319 N CB -0.462 37.944 38.487 -0.136 0.000 0.979 319 N HN 0.369 nan 8.380 nan 0.000 0.431 320 G N 1.251 109.837 108.800 -0.356 0.000 2.408 320 G HA2 -0.108 3.852 3.960 0.001 0.000 0.217 320 G HA3 -0.108 3.852 3.960 0.001 0.000 0.217 320 G C 1.656 176.401 174.900 -0.259 0.000 1.150 320 G CA 0.175 45.050 45.100 -0.376 0.000 0.776 320 G HN 0.198 nan 8.290 nan 0.000 0.542 321 L N 0.273 121.355 121.223 -0.235 0.000 2.093 321 L HA -0.048 4.292 4.340 0.001 0.000 0.208 321 L C 2.944 179.743 176.870 -0.119 0.000 1.085 321 L CA 0.343 55.081 54.840 -0.170 0.000 0.755 321 L CB -0.364 41.611 42.059 -0.139 0.000 0.904 321 L HN 0.087 nan 8.230 nan 0.000 0.435 322 V N -0.998 118.850 119.914 -0.111 0.000 2.358 322 V HA -0.241 3.880 4.120 0.001 0.000 0.246 322 V C 2.558 178.600 176.094 -0.088 0.000 1.047 322 V CA 1.912 64.161 62.300 -0.084 0.000 1.035 322 V CB -0.244 31.534 31.823 -0.075 0.000 0.658 322 V HN 0.357 nan 8.190 nan 0.000 0.452 323 S N -0.228 115.409 115.700 -0.105 0.000 2.382 323 S HA -0.104 4.366 4.470 0.001 0.000 0.228 323 S C 1.920 176.455 174.600 -0.108 0.000 1.027 323 S CA 1.312 59.452 58.200 -0.101 0.000 0.991 323 S CB -0.320 62.817 63.200 -0.106 0.000 0.823 323 S HN 0.431 nan 8.310 nan 0.000 0.469 324 L N 1.013 122.169 121.223 -0.111 0.000 2.046 324 L HA -0.165 4.175 4.340 0.001 0.000 0.208 324 L C 2.875 179.698 176.870 -0.078 0.000 1.077 324 L CA 1.648 56.428 54.840 -0.100 0.000 0.747 324 L CB -0.765 41.240 42.059 -0.090 0.000 0.896 324 L HN 0.429 nan 8.230 nan 0.000 0.432 325 I N -0.942 119.593 120.570 -0.059 0.000 2.315 325 I HA -0.284 3.887 4.170 0.001 0.000 0.248 325 I C 2.159 178.238 176.117 -0.064 0.000 1.117 325 I CA 2.129 63.407 61.300 -0.037 0.000 1.404 325 I CB -1.226 nan 38.000 nan 0.000 1.071 325 I HN 0.333 nan 8.210 nan 0.000 0.419 326 N N 0.491 119.145 118.700 -0.077 0.000 2.120 326 N HA -0.166 4.574 4.740 0.001 0.000 0.188 326 N C 2.035 177.481 175.510 -0.108 0.000 1.024 326 N CA 1.928 54.929 53.050 -0.081 0.000 0.852 326 N CB -0.453 37.990 38.487 -0.073 0.000 1.003 326 N HN 0.641 nan 8.380 nan 0.000 0.424 327 K N 0.811 121.125 120.400 -0.144 0.000 2.007 327 K HA 0.086 4.406 4.320 0.001 0.000 0.206 327 K C 1.042 177.481 176.600 -0.268 0.000 1.047 327 K CA 1.108 57.267 56.287 -0.212 0.000 0.937 327 K CB -0.258 32.074 32.500 -0.279 0.000 0.718 327 K HN 0.247 nan 8.250 nan 0.000 0.438 328 N N -0.617 117.910 118.700 -0.288 0.000 2.187 328 N HA 0.274 5.015 4.740 0.001 0.000 0.212 328 N C 0.035 175.413 175.510 -0.221 0.000 1.152 328 N CA 0.783 53.584 53.050 -0.415 0.000 0.872 328 N CB 1.231 39.218 38.487 -0.834 0.000 1.025 328 N HN 0.603 nan 8.380 nan 0.000 0.514 329 G N 0.980 109.722 108.800 -0.097 0.000 2.690 329 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 329 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 329 G C -0.725 174.210 174.900 0.058 0.000 1.277 329 G CA -0.896 44.194 45.100 -0.017 0.000 0.799 329 G HN 0.276 nan 8.290 nan 0.000 0.613 330 Q N 0.489 120.315 119.800 0.043 0.000 2.286 330 Q HA 0.541 4.881 4.340 0.001 0.000 0.267 330 Q C 1.267 177.366 176.000 0.165 0.000 1.028 330 Q CA 0.773 56.617 55.803 0.068 0.000 0.901 330 Q CB 0.392 29.112 28.738 -0.030 0.000 1.183 330 Q HN 1.314 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.697 114.554 0.238 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.254 62.100 0.257 0.000 1.349 331 T CB 0.000 68.934 68.868 0.110 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658