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 3njc_1_A DATA FIRST_RESID -7 DATA SEQUENCE HHHHHHSHXK SKFEASIDNL KEIEXNAYAY ELIREIVLPD XLGQDYSSXX DATA SEQUENCE YWAGKHLARK FPLESWEEFP AFFEEAGWGT LTNVSAKKQE LEFELEGPII DATA SEQUENCE SNRLKHQKEP CFQLEAGFIA EQIQLXNDQI AESYEQVKKR ADKVVLTVKW DATA SEQUENCE DXK 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.223 175.328 -0.175 0.000 0.993 -7 H CA 0.000 55.995 56.048 -0.088 0.000 1.023 -7 H CB 0.000 29.773 29.762 0.018 0.000 1.292 -6 H N 4.425 123.455 119.070 -0.066 0.000 2.746 -6 H HA 0.228 4.814 4.556 0.049 0.000 0.269 -6 H C -0.464 174.851 175.328 -0.020 0.000 1.248 -6 H CA -0.202 55.849 56.048 0.005 0.000 1.258 -6 H CB 0.381 30.153 29.762 0.017 0.000 1.441 -6 H HN 0.561 nan 8.280 nan 0.000 0.508 -5 H N 1.151 120.213 119.070 -0.013 0.000 3.137 -5 H HA 0.076 4.661 4.556 0.049 0.000 0.336 -5 H C -1.381 174.008 175.328 0.101 0.000 1.055 -5 H CA -0.527 55.492 56.048 -0.050 0.000 1.349 -5 H CB 0.893 30.485 29.762 -0.282 0.000 1.939 -5 H HN 0.638 nan 8.280 nan 0.000 0.487 -4 H N 5.042 123.808 119.070 -0.506 0.000 2.846 -4 H HA 0.152 4.738 4.556 0.050 0.000 0.278 -4 H C -0.660 174.410 175.328 -0.430 0.000 1.117 -4 H CA -0.455 55.427 56.048 -0.275 0.000 1.406 -4 H CB 0.166 29.853 29.762 -0.125 0.000 1.445 -4 H HN 0.713 nan 8.280 nan 0.000 0.469 -3 H N 5.350 124.216 119.070 -0.341 0.000 2.742 -3 H HA 0.143 4.728 4.556 0.049 0.000 0.302 -3 H C 0.166 175.255 175.328 -0.399 0.000 1.069 -3 H CA 0.136 56.020 56.048 -0.273 0.000 1.446 -3 H CB 0.237 29.971 29.762 -0.047 0.000 1.462 -3 H HN 0.650 nan 8.280 nan 0.000 0.499 -2 H N 0.167 119.067 119.070 -0.282 0.000 2.961 -2 H HA 0.424 5.010 4.556 0.050 0.000 0.371 -2 H C -0.607 174.705 175.328 -0.028 0.000 1.190 -2 H CA -1.020 54.904 56.048 -0.207 0.000 1.138 -2 H CB 1.035 30.623 29.762 -0.290 0.000 1.816 -2 H HN 0.629 nan 8.280 nan 0.000 0.551 -1 S N 0.834 116.588 115.700 0.090 0.000 2.634 -1 S HA 0.387 4.886 4.470 0.049 0.000 0.261 -1 S C 0.007 174.717 174.600 0.183 0.000 1.271 -1 S CA 0.116 58.355 58.200 0.065 0.000 0.985 -1 S CB 0.708 63.922 63.200 0.023 0.000 0.968 -1 S HN 1.076 nan 8.310 nan 0.000 0.568 3 S N 0.638 116.359 115.700 0.035 0.000 2.608 3 S HA 0.211 4.710 4.470 0.049 0.000 0.261 3 S C 1.000 175.636 174.600 0.061 0.000 1.314 3 S CA -0.437 57.808 58.200 0.075 0.000 0.992 3 S CB 0.857 64.138 63.200 0.136 0.000 0.935 3 S HN 0.534 nan 8.310 nan 0.000 0.564 4 K N 0.074 120.522 120.400 0.079 0.000 2.063 4 K HA -0.077 4.273 4.320 0.049 0.000 0.208 4 K C 1.691 178.346 176.600 0.092 0.000 1.048 4 K CA 1.322 57.649 56.287 0.067 0.000 0.928 4 K CB -0.820 31.725 32.500 0.074 0.000 0.713 4 K HN 0.738 nan 8.250 nan 0.000 0.442 5 F N 2.520 122.486 119.950 0.027 0.000 2.102 5 F HA -0.160 4.396 4.527 0.048 0.000 0.298 5 F C 2.009 177.842 175.800 0.054 0.000 1.105 5 F CA 1.532 59.555 58.000 0.039 0.000 1.239 5 F CB -0.108 38.918 39.000 0.044 0.000 0.991 5 F HN 0.085 nan 8.300 nan 0.000 0.474 6 E N 0.216 120.412 120.200 -0.007 0.000 2.118 6 E HA -0.218 4.161 4.350 0.049 0.000 0.195 6 E C 2.317 178.829 176.600 -0.147 0.000 0.992 6 E CA 1.128 57.491 56.400 -0.062 0.000 0.804 6 E CB -0.427 29.316 29.700 0.072 0.000 0.741 6 E HN 0.512 nan 8.360 nan 0.000 0.458 7 A N 1.146 123.885 122.820 -0.135 0.000 1.969 7 A HA -0.157 4.193 4.320 0.049 0.000 0.218 7 A C 2.264 179.772 177.584 -0.127 0.000 1.169 7 A CA 1.580 53.540 52.037 -0.129 0.000 0.635 7 A CB -0.457 18.488 19.000 -0.091 0.000 0.810 7 A HN 0.317 nan 8.150 nan 0.000 0.445 8 S N 0.648 116.242 115.700 -0.178 0.000 2.453 8 S HA -0.108 4.392 4.470 0.049 0.000 0.231 8 S C 1.796 176.283 174.600 -0.188 0.000 1.005 8 S CA 0.952 59.057 58.200 -0.158 0.000 0.949 8 S CB -0.946 62.174 63.200 -0.133 0.000 0.774 8 S HN 0.841 nan 8.310 nan 0.000 0.510 9 I N -0.492 119.911 120.570 -0.279 0.000 2.756 9 I HA -0.013 4.186 4.170 0.049 0.000 0.262 9 I C 1.239 177.296 176.117 -0.100 0.000 1.225 9 I CA 1.204 62.375 61.300 -0.214 0.000 1.472 9 I CB -0.514 37.338 38.000 -0.247 0.000 1.094 9 I HN -0.058 nan 8.210 nan 0.000 0.454 10 D N 2.126 122.487 120.400 -0.066 0.000 2.182 10 D HA -0.156 4.513 4.640 0.049 0.000 0.201 10 D C 1.647 177.919 176.300 -0.045 0.000 0.986 10 D CA 1.044 55.020 54.000 -0.039 0.000 0.847 10 D CB -0.384 40.405 40.800 -0.018 0.000 0.942 10 D HN 0.474 nan 8.370 nan 0.000 0.467 11 N N 0.046 118.717 118.700 -0.048 0.000 2.521 11 N HA -0.045 4.725 4.740 0.049 0.000 0.188 11 N C 0.771 176.262 175.510 -0.032 0.000 1.146 11 N CA 0.238 53.267 53.050 -0.035 0.000 0.893 11 N CB 0.285 38.755 38.487 -0.028 0.000 0.975 11 N HN 0.190 nan 8.380 nan 0.000 0.451 12 L N 0.273 121.471 121.223 -0.041 0.000 2.667 12 L HA 0.196 4.565 4.340 0.049 0.000 0.232 12 L C 1.669 178.515 176.870 -0.039 0.000 1.138 12 L CA 0.300 55.121 54.840 -0.031 0.000 0.921 12 L CB -0.050 41.993 42.059 -0.028 0.000 1.180 12 L HN -0.127 nan 8.230 nan 0.000 0.487 13 K N 0.652 121.021 120.400 -0.051 0.000 2.280 13 K HA -0.103 4.246 4.320 0.049 0.000 0.202 13 K C 1.889 178.459 176.600 -0.049 0.000 1.047 13 K CA 1.377 57.625 56.287 -0.064 0.000 0.942 13 K CB 0.025 32.480 32.500 -0.074 0.000 0.739 13 K HN 0.514 nan 8.250 nan 0.000 0.457 14 E N 1.037 121.217 120.200 -0.034 0.000 2.479 14 E HA 0.095 4.474 4.350 0.049 0.000 0.193 14 E C 0.547 177.136 176.600 -0.017 0.000 1.049 14 E CA 0.093 56.478 56.400 -0.025 0.000 0.870 14 E CB -0.263 29.426 29.700 -0.019 0.000 0.944 14 E HN 0.216 nan 8.360 nan 0.000 0.492 15 I N 2.222 122.783 120.570 -0.015 0.000 2.352 15 I HA 0.264 4.464 4.170 0.049 0.000 0.290 15 I C -0.036 176.078 176.117 -0.004 0.000 1.036 15 I CA -0.614 60.683 61.300 -0.005 0.000 1.336 15 I CB 1.468 39.470 38.000 0.003 0.000 1.407 15 I HN 0.165 nan 8.210 nan 0.000 0.497 19 A N -0.278 122.616 122.820 0.123 0.000 2.066 19 A HA -0.044 4.305 4.320 0.049 0.000 0.218 19 A C 1.610 179.317 177.584 0.206 0.000 1.157 19 A CA 1.244 53.365 52.037 0.140 0.000 0.670 19 A CB -1.113 17.941 19.000 0.090 0.000 0.804 19 A HN 0.711 nan 8.150 nan 0.000 0.453 20 Y N 0.665 121.013 120.300 0.079 0.000 2.145 20 Y HA -0.103 4.474 4.550 0.045 0.000 0.286 20 Y C 2.501 178.443 175.900 0.071 0.000 1.145 20 Y CA 1.505 59.644 58.100 0.064 0.000 1.148 20 Y CB -0.476 38.007 38.460 0.038 0.000 0.981 20 Y HN 0.280 nan 8.280 nan 0.000 0.507 21 A N -0.261 122.564 122.820 0.008 0.000 1.940 21 A HA -0.254 4.095 4.320 0.049 0.000 0.219 21 A C 2.171 179.718 177.584 -0.061 0.000 1.176 21 A CA 1.774 53.751 52.037 -0.100 0.000 0.631 21 A CB -1.615 17.427 19.000 0.071 0.000 0.814 21 A HN 0.777 nan 8.150 nan 0.000 0.446 22 Y N 0.512 120.771 120.300 -0.067 0.000 2.163 22 Y HA -0.173 4.405 4.550 0.047 0.000 0.288 22 Y C 2.405 178.265 175.900 -0.067 0.000 1.136 22 Y CA 2.079 60.154 58.100 -0.043 0.000 1.147 22 Y CB 0.015 38.474 38.460 -0.002 0.000 0.987 22 Y HN 0.297 nan 8.280 nan 0.000 0.509 23 E N 0.122 120.346 120.200 0.041 0.000 2.153 23 E HA -0.191 4.188 4.350 0.049 0.000 0.194 23 E C 2.147 178.642 176.600 -0.176 0.000 0.988 23 E CA 0.897 57.265 56.400 -0.052 0.000 0.811 23 E CB -0.559 29.155 29.700 0.025 0.000 0.746 23 E HN 0.456 nan 8.360 nan 0.000 0.466 24 L N 0.944 122.010 121.223 -0.262 0.000 2.042 24 L HA -0.186 4.183 4.340 0.049 0.000 0.210 24 L C 2.024 178.769 176.870 -0.209 0.000 1.076 24 L CA 1.395 56.063 54.840 -0.286 0.000 0.749 24 L CB -0.290 41.515 42.059 -0.423 0.000 0.893 24 L HN 0.047 nan 8.230 nan 0.000 0.432 25 I N -0.908 119.530 120.570 -0.221 0.000 2.270 25 I HA -0.157 4.042 4.170 0.049 0.000 0.239 25 I C 2.626 178.622 176.117 -0.202 0.000 1.080 25 I CA 1.198 62.381 61.300 -0.194 0.000 1.383 25 I CB -1.187 36.693 38.000 -0.200 0.000 1.097 25 I HN 0.332 nan 8.210 nan 0.000 0.420 26 R N 0.753 121.070 120.500 -0.306 0.000 2.092 26 R HA -0.106 4.263 4.340 0.049 0.000 0.231 26 R C 1.330 177.555 176.300 -0.125 0.000 1.119 26 R CA 1.232 57.183 56.100 -0.249 0.000 0.970 26 R CB 0.288 30.332 30.300 -0.426 0.000 0.864 26 R HN 0.275 nan 8.270 nan 0.000 0.440 27 E N -0.939 119.167 120.200 -0.156 0.000 2.562 27 E HA 0.137 4.516 4.350 0.049 0.000 0.214 27 E C 1.091 177.583 176.600 -0.179 0.000 0.979 27 E CA 0.075 56.379 56.400 -0.161 0.000 1.002 27 E CB 0.967 30.601 29.700 -0.110 0.000 1.048 27 E HN 0.401 nan 8.360 nan 0.000 0.488 28 I N -1.043 119.429 120.570 -0.163 0.000 3.623 28 I HA -0.012 4.188 4.170 0.049 0.000 0.253 28 I C 2.001 178.038 176.117 -0.134 0.000 1.144 28 I CA 0.166 61.378 61.300 -0.146 0.000 1.461 28 I CB -0.021 37.905 38.000 -0.123 0.000 1.575 28 I HN -0.177 nan 8.210 nan 0.000 0.445 29 V N 2.020 121.865 119.914 -0.115 0.000 2.295 29 V HA -0.263 3.887 4.120 0.049 0.000 0.246 29 V C 2.436 178.490 176.094 -0.067 0.000 1.049 29 V CA 1.920 64.169 62.300 -0.085 0.000 1.024 29 V CB -0.447 31.330 31.823 -0.077 0.000 0.648 29 V HN 0.308 nan 8.190 nan 0.000 0.447 30 L N 0.127 121.318 121.223 -0.054 0.000 1.994 30 L HA -0.107 4.263 4.340 0.049 0.000 0.208 30 L C 0.185 177.047 176.870 -0.013 0.000 1.071 30 L CA 1.887 56.746 54.840 0.031 0.000 0.745 30 L CB -1.792 40.359 42.059 0.155 0.000 0.892 30 L HN 0.368 nan 8.230 nan 0.000 0.431 31 P HA -0.081 nan 4.420 nan 0.000 0.218 31 P C 0.272 177.452 177.300 -0.200 0.000 1.149 31 P CA 0.981 63.803 63.100 -0.464 0.000 0.817 31 P CB -0.161 31.111 31.700 -0.713 0.000 0.785 35 G N 2.437 111.246 108.800 0.015 0.000 2.672 35 G HA2 -0.446 3.544 3.960 0.049 0.000 0.324 35 G HA3 -0.446 3.544 3.960 0.049 0.000 0.324 35 G C 0.806 175.721 174.900 0.025 0.000 1.286 35 G CA 1.214 46.311 45.100 -0.005 0.000 1.004 35 G HN 0.593 nan 8.290 nan 0.000 0.548 36 Q N -0.220 119.593 119.800 0.021 0.000 2.364 36 Q HA 0.029 4.398 4.340 0.049 0.000 0.207 36 Q C 1.221 177.245 176.000 0.041 0.000 0.970 36 Q CA 1.837 57.654 55.803 0.023 0.000 0.888 36 Q CB 0.050 28.795 28.738 0.011 0.000 0.951 36 Q HN 0.625 nan 8.270 nan 0.000 0.469 37 D N -0.186 120.249 120.400 0.059 0.000 2.339 37 D HA -0.037 4.632 4.640 0.049 0.000 0.217 37 D C 1.078 177.418 176.300 0.066 0.000 1.050 37 D CA -0.047 53.985 54.000 0.054 0.000 0.856 37 D CB -0.033 40.804 40.800 0.061 0.000 0.922 37 D HN 0.304 nan 8.370 nan 0.000 0.518 38 Y N 1.937 122.212 120.300 -0.042 0.000 2.114 38 Y HA -0.321 4.260 4.550 0.052 0.000 0.282 38 Y C 2.504 178.356 175.900 -0.080 0.000 1.165 38 Y CA 1.914 59.980 58.100 -0.057 0.000 1.148 38 Y CB -0.218 38.200 38.460 -0.069 0.000 0.972 38 Y HN -0.107 nan 8.280 nan 0.000 0.504 39 S N -0.475 115.212 115.700 -0.021 0.000 2.348 39 S HA -0.112 4.388 4.470 0.049 0.000 0.221 39 S C 1.389 175.845 174.600 -0.238 0.000 1.033 39 S CA 0.972 59.084 58.200 -0.147 0.000 1.010 39 S CB -0.719 62.435 63.200 -0.077 0.000 0.891 39 S HN 0.462 nan 8.310 nan 0.000 0.442 44 W N 1.744 122.896 121.300 -0.246 0.000 2.467 44 W HA 0.178 4.868 4.660 0.051 0.000 0.275 44 W C 2.430 178.452 176.519 -0.828 0.000 1.239 44 W CA 2.095 59.123 57.345 -0.529 0.000 1.266 44 W CB -1.206 28.057 29.460 -0.328 0.000 1.112 44 W HN 0.370 nan 8.180 nan 0.000 0.576 45 A N 0.649 123.314 122.820 -0.258 0.000 1.972 45 A HA -0.043 4.306 4.320 0.049 0.000 0.219 45 A C 2.405 179.941 177.584 -0.079 0.000 1.169 45 A CA 2.069 54.016 52.037 -0.149 0.000 0.635 45 A CB -1.279 17.695 19.000 -0.042 0.000 0.810 45 A HN 0.245 nan 8.150 nan 0.000 0.446 46 G N -0.149 108.573 108.800 -0.131 0.000 2.418 46 G HA2 -0.228 3.761 3.960 0.049 0.000 0.217 46 G HA3 -0.228 3.761 3.960 0.049 0.000 0.217 46 G C 1.678 176.592 174.900 0.022 0.000 1.158 46 G CA 1.064 46.149 45.100 -0.025 0.000 0.771 46 G HN 0.575 nan 8.290 nan 0.000 0.545 47 K N -0.273 120.035 120.400 -0.153 0.000 2.057 47 K HA -0.053 4.296 4.320 0.049 0.000 0.206 47 K C 2.163 178.818 176.600 0.093 0.000 1.050 47 K CA 1.190 57.422 56.287 -0.090 0.000 0.935 47 K CB -0.355 32.075 32.500 -0.117 0.000 0.715 47 K HN 0.537 nan 8.250 nan 0.000 0.439 48 H N 0.409 119.531 119.070 0.085 0.000 2.387 48 H HA -0.124 4.462 4.556 0.050 0.000 0.299 48 H C 2.147 177.589 175.328 0.189 0.000 1.090 48 H CA 0.776 56.901 56.048 0.129 0.000 1.332 48 H CB 0.052 29.891 29.762 0.129 0.000 1.386 48 H HN 0.014 nan 8.280 nan 0.000 0.516 49 L N 1.056 122.479 121.223 0.335 0.000 2.056 49 L HA -0.070 4.299 4.340 0.049 0.000 0.207 49 L C 2.522 179.648 176.870 0.426 0.000 1.078 49 L CA 1.524 56.606 54.840 0.404 0.000 0.749 49 L CB -0.697 41.599 42.059 0.394 0.000 0.901 49 L HN 0.219 nan 8.230 nan 0.000 0.433 50 A N -0.307 122.645 122.820 0.219 0.000 1.908 50 A HA -0.251 4.098 4.320 0.049 0.000 0.218 50 A C 2.395 179.971 177.584 -0.013 0.000 1.181 50 A CA 1.934 53.870 52.037 -0.168 0.000 0.627 50 A CB -0.590 18.114 19.000 -0.494 0.000 0.818 50 A HN 0.519 nan 8.150 nan 0.000 0.445 51 R N -0.491 120.048 120.500 0.064 0.000 2.120 51 R HA -0.084 4.285 4.340 0.049 0.000 0.234 51 R C 1.962 178.227 176.300 -0.057 0.000 1.123 51 R CA 1.521 57.651 56.100 0.050 0.000 0.975 51 R CB -0.209 30.186 30.300 0.160 0.000 0.866 51 R HN 0.520 nan 8.270 nan 0.000 0.446 52 K N -0.562 119.828 120.400 -0.017 0.000 2.243 52 K HA 0.024 4.373 4.320 0.049 0.000 0.201 52 K C 0.206 176.686 176.600 -0.201 0.000 1.051 52 K CA 0.693 56.866 56.287 -0.190 0.000 0.970 52 K CB 0.369 32.864 32.500 -0.008 0.000 0.755 52 K HN 0.051 nan 8.250 nan 0.000 0.465 53 F N 2.154 122.124 119.950 0.034 0.000 2.530 53 F HA 0.231 4.788 4.527 0.051 0.000 0.318 53 F C -2.305 173.500 175.800 0.008 0.000 1.356 53 F CA -2.472 55.587 58.000 0.098 0.000 1.135 53 F CB 0.792 39.961 39.000 0.281 0.000 1.315 53 F HN -0.170 nan 8.300 nan 0.000 0.549 54 P HA 0.139 nan 4.420 nan 0.000 0.271 54 P C -0.373 176.957 177.300 0.051 0.000 1.216 54 P CA 0.228 63.335 63.100 0.011 0.000 0.776 54 P CB 1.736 33.433 31.700 -0.005 0.000 0.881 55 L N 2.106 123.355 121.223 0.043 0.000 2.331 55 L HA 0.350 4.720 4.340 0.049 0.000 0.268 55 L C 1.905 178.796 176.870 0.035 0.000 1.015 55 L CA -0.523 54.363 54.840 0.077 0.000 0.807 55 L CB 1.175 43.316 42.059 0.135 0.000 1.293 55 L HN 0.387 nan 8.230 nan 0.000 0.451 56 E N -0.165 120.043 120.200 0.013 0.000 2.251 56 E HA 0.075 4.454 4.350 0.049 0.000 0.194 56 E C 0.172 176.735 176.600 -0.061 0.000 0.964 56 E CA 0.276 56.666 56.400 -0.017 0.000 0.868 56 E CB 0.581 30.272 29.700 -0.015 0.000 0.828 56 E HN 0.542 nan 8.360 nan 0.000 0.481 57 S N -1.857 113.786 115.700 -0.094 0.000 2.607 57 S HA 0.239 4.738 4.470 0.049 0.000 0.273 57 S C -0.264 174.190 174.600 -0.243 0.000 1.148 57 S CA -0.848 57.251 58.200 -0.168 0.000 0.833 57 S CB 0.046 63.148 63.200 -0.162 0.000 1.130 57 S HN 0.173 nan 8.310 nan 0.000 0.470 58 W N 1.311 122.351 121.300 -0.433 0.000 2.342 58 W HA 0.037 4.727 4.660 0.050 0.000 0.297 58 W C 2.166 178.324 176.519 -0.602 0.000 1.213 58 W CA 1.246 58.139 57.345 -0.753 0.000 1.251 58 W CB -1.046 28.306 29.460 -0.179 0.000 1.136 58 W HN 1.038 nan 8.180 nan 0.000 0.526 59 E N 0.564 120.741 120.200 -0.040 0.000 2.331 59 E HA -0.216 4.163 4.350 0.049 0.000 0.199 59 E C 1.405 177.999 176.600 -0.009 0.000 1.008 59 E CA 1.325 57.735 56.400 0.017 0.000 0.843 59 E CB -0.059 29.653 29.700 0.020 0.000 0.761 59 E HN 0.350 nan 8.360 nan 0.000 0.507 60 E N -0.820 119.322 120.200 -0.098 0.000 2.481 60 E HA -0.056 4.324 4.350 0.049 0.000 0.195 60 E C 1.355 178.072 176.600 0.195 0.000 1.047 60 E CA 0.032 56.453 56.400 0.035 0.000 0.867 60 E CB 0.014 29.745 29.700 0.050 0.000 0.858 60 E HN 0.412 nan 8.360 nan 0.000 0.513 61 F N 0.989 121.030 119.950 0.150 0.000 2.102 61 F HA -0.125 4.431 4.527 0.050 0.000 0.298 61 F C -0.491 175.326 175.800 0.028 0.000 1.105 61 F CA 0.431 58.480 58.000 0.081 0.000 1.239 61 F CB -1.270 37.604 39.000 -0.210 0.000 0.991 61 F HN 0.077 nan 8.300 nan 0.000 0.474 62 P HA -0.198 nan 4.420 nan 0.000 0.215 62 P C 1.417 178.811 177.300 0.156 0.000 1.157 62 P CA 2.149 65.291 63.100 0.071 0.000 0.868 62 P CB -0.185 31.559 31.700 0.073 0.000 0.788 63 A N -1.310 121.605 122.820 0.158 0.000 1.902 63 A HA -0.211 4.138 4.320 0.049 0.000 0.217 63 A C 2.156 179.809 177.584 0.115 0.000 1.181 63 A CA 1.432 53.539 52.037 0.116 0.000 0.623 63 A CB -1.867 17.192 19.000 0.099 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 F N -0.725 119.284 119.950 0.098 0.000 2.102 64 F HA -0.160 4.397 4.527 0.049 0.000 0.298 64 F C 1.941 177.631 175.800 -0.183 0.000 1.105 64 F CA 1.791 59.787 58.000 -0.007 0.000 1.239 64 F CB -0.271 38.814 39.000 0.141 0.000 0.991 64 F HN 0.223 nan 8.300 nan 0.000 0.474 65 F N 0.899 120.840 119.950 -0.014 0.000 2.126 65 F HA -0.180 4.376 4.527 0.048 0.000 0.299 65 F C 2.511 178.174 175.800 -0.230 0.000 1.096 65 F CA 1.885 59.816 58.000 -0.114 0.000 1.255 65 F CB -1.034 38.033 39.000 0.111 0.000 0.997 65 F HN 0.017 nan 8.300 nan 0.000 0.479 66 E N 0.335 120.558 120.200 0.038 0.000 2.051 66 E HA -0.223 4.157 4.350 0.049 0.000 0.192 66 E C 2.119 178.602 176.600 -0.196 0.000 0.991 66 E CA 1.603 57.976 56.400 -0.044 0.000 0.799 66 E CB -0.287 29.409 29.700 -0.006 0.000 0.748 66 E HN 0.426 nan 8.360 nan 0.000 0.449 67 E N -0.898 119.135 120.200 -0.278 0.000 2.153 67 E HA -0.122 4.258 4.350 0.049 0.000 0.194 67 E C 1.510 177.796 176.600 -0.524 0.000 0.988 67 E CA 0.931 57.118 56.400 -0.355 0.000 0.811 67 E CB -0.167 29.318 29.700 -0.359 0.000 0.746 67 E HN 0.325 nan 8.360 nan 0.000 0.466 68 A N -0.237 122.090 122.820 -0.821 0.000 2.235 68 A HA 0.200 4.549 4.320 0.049 0.000 0.208 68 A C 1.643 178.805 177.584 -0.703 0.000 1.172 68 A CA 0.852 52.259 52.037 -1.051 0.000 0.786 68 A CB -0.487 17.286 19.000 -2.046 0.000 0.804 68 A HN 0.404 nan 8.150 nan 0.000 0.479 69 G N -2.534 105.985 108.800 -0.468 0.000 2.160 69 G HA2 -0.263 3.727 3.960 0.049 0.000 0.251 69 G HA3 -0.263 3.727 3.960 0.049 0.000 0.251 69 G C 0.387 175.245 174.900 -0.069 0.000 1.008 69 G CA 0.520 45.415 45.100 -0.342 0.000 0.724 69 G HN 0.509 nan 8.290 nan 0.000 0.514 70 W N 0.370 121.549 121.300 -0.200 0.000 3.003 70 W HA 0.490 5.179 4.660 0.049 0.000 0.257 70 W C 1.467 178.023 176.519 0.061 0.000 1.308 70 W CA 0.664 57.947 57.345 -0.102 0.000 1.529 70 W CB -0.500 28.754 29.460 -0.344 0.000 1.115 70 W HN 1.305 nan 8.180 nan 0.000 0.659 71 G N -0.597 108.351 108.800 0.247 0.000 2.384 71 G HA2 -0.085 3.905 3.960 0.049 0.000 0.668 71 G HA3 -0.085 3.905 3.960 0.049 0.000 0.668 71 G C -0.825 174.186 174.900 0.186 0.000 1.280 71 G CA -0.977 44.240 45.100 0.195 0.000 0.992 71 G HN -0.206 nan 8.290 nan 0.000 0.512 72 T N 0.830 115.458 114.554 0.123 0.000 2.728 72 T HA 0.496 4.875 4.350 0.049 0.000 0.296 72 T C 0.007 174.753 174.700 0.078 0.000 0.940 72 T CA 0.025 62.180 62.100 0.091 0.000 1.013 72 T CB 1.131 70.035 68.868 0.060 0.000 0.912 72 T HN 0.813 nan 8.240 nan 0.000 0.484 73 L N 5.507 126.759 121.223 0.047 0.000 2.262 73 L HA 0.523 4.892 4.340 0.049 0.000 0.288 73 L C 0.370 177.270 176.870 0.050 0.000 1.035 73 L CA -0.134 54.678 54.840 -0.046 0.000 0.820 73 L CB 0.885 42.715 42.059 -0.381 0.000 1.204 73 L HN 0.706 nan 8.230 nan 0.000 0.424 74 T N 0.991 115.626 114.554 0.135 0.000 2.823 74 T HA 0.419 4.799 4.350 0.049 0.000 0.279 74 T C -0.143 174.723 174.700 0.277 0.000 0.998 74 T CA -0.813 61.390 62.100 0.173 0.000 0.994 74 T CB 1.014 69.939 68.868 0.095 0.000 0.960 74 T HN 0.565 nan 8.240 nan 0.000 0.448 75 N N 1.910 120.754 118.700 0.241 0.000 2.430 75 N HA 0.265 5.035 4.740 0.049 0.000 0.265 75 N C 0.803 176.281 175.510 -0.052 0.000 1.100 75 N CA -0.253 52.815 53.050 0.031 0.000 0.961 75 N CB 1.378 39.872 38.487 0.012 0.000 1.075 75 N HN 0.570 nan 8.380 nan 0.000 0.478 76 V N 1.998 121.833 119.914 -0.131 0.000 2.795 76 V HA 0.285 4.434 4.120 0.049 0.000 0.243 76 V C 0.260 176.284 176.094 -0.116 0.000 1.069 76 V CA 0.954 63.199 62.300 -0.092 0.000 1.089 76 V CB 0.003 31.784 31.823 -0.071 0.000 0.756 76 V HN 0.588 nan 8.190 nan 0.000 0.471 77 S N -0.133 115.451 115.700 -0.193 0.000 2.548 77 S HA 0.792 5.291 4.470 0.049 0.000 0.276 77 S C -0.717 173.761 174.600 -0.203 0.000 1.129 77 S CA 0.068 58.172 58.200 -0.161 0.000 0.931 77 S CB 1.610 64.725 63.200 -0.142 0.000 1.068 77 S HN 1.014 nan 8.310 nan 0.000 0.480 78 A N 4.884 127.648 122.820 -0.094 0.000 2.702 78 A HA 0.638 4.987 4.320 0.049 0.000 0.305 78 A C -0.496 177.132 177.584 0.074 0.000 1.213 78 A CA -0.645 51.386 52.037 -0.010 0.000 0.745 78 A CB 0.440 19.496 19.000 0.094 0.000 1.161 78 A HN 0.689 nan 8.150 nan 0.000 0.445 79 K N 0.568 120.985 120.400 0.028 0.000 2.280 79 K HA 0.397 4.746 4.320 0.049 0.000 0.234 79 K C 0.940 177.608 176.600 0.114 0.000 1.028 79 K CA -0.873 55.432 56.287 0.031 0.000 0.882 79 K CB 1.883 34.341 32.500 -0.069 0.000 1.194 79 K HN 0.503 nan 8.250 nan 0.000 0.458 80 K N 0.824 121.275 120.400 0.085 0.000 2.113 80 K HA -0.215 4.135 4.320 0.049 0.000 0.208 80 K C 0.468 177.154 176.600 0.144 0.000 1.047 80 K CA 1.861 58.251 56.287 0.171 0.000 0.928 80 K CB 0.216 32.767 32.500 0.086 0.000 0.716 80 K HN 0.440 nan 8.250 nan 0.000 0.446 81 Q N -0.350 119.270 119.800 -0.301 0.000 2.115 81 Q HA 0.176 4.545 4.340 0.049 0.000 0.249 81 Q C -1.248 173.801 176.000 -1.585 0.000 0.830 81 Q CA -0.182 54.942 55.803 -1.131 0.000 1.104 81 Q CB 1.424 29.693 28.738 -0.780 0.000 1.207 81 Q HN 0.163 nan 8.270 nan 0.000 0.464 82 E N 0.955 120.567 120.200 -0.980 0.000 2.347 82 E HA 0.314 4.693 4.350 0.049 0.000 0.285 82 E C -1.775 174.621 176.600 -0.341 0.000 0.925 82 E CA -0.434 55.592 56.400 -0.624 0.000 0.779 82 E CB 1.406 30.882 29.700 -0.373 0.000 1.233 82 E HN -0.006 nan 8.360 nan 0.000 0.414 83 L N 3.339 124.433 121.223 -0.215 0.000 2.365 83 L HA 0.535 4.904 4.340 0.049 0.000 0.273 83 L C -0.555 176.136 176.870 -0.300 0.000 1.000 83 L CA -0.508 54.156 54.840 -0.294 0.000 0.819 83 L CB 1.688 43.603 42.059 -0.240 0.000 1.284 83 L HN 0.742 nan 8.230 nan 0.000 0.418 84 E N 2.859 122.777 120.200 -0.470 0.000 2.224 84 E HA 0.569 4.949 4.350 0.049 0.000 0.265 84 E C -1.847 174.453 176.600 -0.501 0.000 0.878 84 E CA -0.406 55.796 56.400 -0.330 0.000 0.759 84 E CB 1.645 31.231 29.700 -0.190 0.000 1.164 84 E HN 0.325 nan 8.360 nan 0.000 0.414 85 F N 1.664 121.581 119.950 -0.056 0.000 2.563 85 F HA 0.373 4.929 4.527 0.049 0.000 0.316 85 F C 0.315 176.073 175.800 -0.071 0.000 1.076 85 F CA -0.882 57.078 58.000 -0.067 0.000 0.921 85 F CB 1.949 40.882 39.000 -0.112 0.000 1.209 85 F HN 0.333 nan 8.300 nan 0.000 0.462 86 E N 1.893 122.175 120.200 0.136 0.000 2.277 86 E HA 0.552 4.932 4.350 0.049 0.000 0.274 86 E C -1.502 175.122 176.600 0.040 0.000 1.022 86 E CA -0.909 55.521 56.400 0.051 0.000 0.853 86 E CB 2.160 31.877 29.700 0.029 0.000 1.086 86 E HN 0.313 nan 8.360 nan 0.000 0.397 87 L N 3.153 124.361 121.223 -0.025 0.000 2.439 87 L HA 0.360 4.729 4.340 0.049 0.000 0.270 87 L C -1.103 175.745 176.870 -0.036 0.000 0.972 87 L CA -0.141 54.683 54.840 -0.026 0.000 0.836 87 L CB 1.284 43.295 42.059 -0.081 0.000 1.255 87 L HN 0.653 nan 8.230 nan 0.000 0.404 88 E N 3.723 123.938 120.200 0.025 0.000 2.449 88 E HA 0.870 5.250 4.350 0.049 0.000 0.278 88 E C -1.038 175.599 176.600 0.063 0.000 1.059 88 E CA -0.416 56.004 56.400 0.034 0.000 0.854 88 E CB 1.651 31.363 29.700 0.019 0.000 1.465 88 E HN 0.926 nan 8.360 nan 0.000 0.462 89 G N -0.027 108.810 108.800 0.061 0.000 2.353 89 G HA2 0.213 4.203 3.960 0.049 0.000 0.308 89 G HA3 0.213 4.203 3.960 0.049 0.000 0.308 89 G C -2.602 172.337 174.900 0.066 0.000 1.418 89 G CA -0.191 44.946 45.100 0.061 0.000 0.966 89 G HN 0.335 nan 8.290 nan 0.000 0.638 90 P HA -0.028 nan 4.420 nan 0.000 0.218 90 P C 1.967 179.315 177.300 0.080 0.000 1.148 90 P CA 1.074 64.209 63.100 0.060 0.000 0.822 90 P CB 0.216 31.945 31.700 0.049 0.000 0.784 91 I N -0.899 119.724 120.570 0.088 0.000 2.286 91 I HA -0.174 4.026 4.170 0.049 0.000 0.245 91 I C 2.590 178.791 176.117 0.140 0.000 1.104 91 I CA 1.134 62.501 61.300 0.112 0.000 1.397 91 I CB -0.554 37.511 38.000 0.109 0.000 1.072 91 I HN -0.181 nan 8.210 nan 0.000 0.417 92 I N 0.273 120.941 120.570 0.162 0.000 2.226 92 I HA -0.260 3.940 4.170 0.049 0.000 0.245 92 I C 2.631 178.840 176.117 0.154 0.000 1.100 92 I CA 1.219 62.650 61.300 0.218 0.000 1.374 92 I CB -0.314 37.822 38.000 0.226 0.000 1.057 92 I HN 0.118 nan 8.210 nan 0.000 0.413 93 S N 0.628 116.389 115.700 0.102 0.000 2.383 93 S HA -0.234 4.266 4.470 0.049 0.000 0.229 93 S C 1.773 176.405 174.600 0.054 0.000 1.030 93 S CA 1.927 60.165 58.200 0.064 0.000 1.002 93 S CB -0.510 62.718 63.200 0.045 0.000 0.829 93 S HN 0.477 nan 8.310 nan 0.000 0.467 94 N N 0.976 119.730 118.700 0.089 0.000 2.216 94 N HA -0.017 4.753 4.740 0.049 0.000 0.183 94 N C 1.789 177.376 175.510 0.128 0.000 1.017 94 N CA 0.911 54.035 53.050 0.123 0.000 0.861 94 N CB 0.003 38.589 38.487 0.164 0.000 0.986 94 N HN 0.281 nan 8.380 nan 0.000 0.428 95 R N -0.043 120.528 120.500 0.118 0.000 2.073 95 R HA -0.029 4.341 4.340 0.049 0.000 0.234 95 R C 2.094 178.442 176.300 0.079 0.000 1.134 95 R CA 1.195 57.355 56.100 0.101 0.000 0.952 95 R CB -0.478 29.881 30.300 0.099 0.000 0.850 95 R HN 0.298 nan 8.270 nan 0.000 0.433 96 L N 0.754 122.025 121.223 0.080 0.000 2.131 96 L HA -0.157 4.213 4.340 0.049 0.000 0.210 96 L C 2.638 179.493 176.870 -0.024 0.000 1.092 96 L CA 1.255 56.126 54.840 0.051 0.000 0.759 96 L CB -0.348 41.744 42.059 0.056 0.000 0.903 96 L HN 0.187 nan 8.230 nan 0.000 0.435 97 K N -0.925 119.411 120.400 -0.106 0.000 2.062 97 K HA -0.122 4.227 4.320 0.049 0.000 0.205 97 K C 1.781 178.171 176.600 -0.351 0.000 1.051 97 K CA 1.048 57.159 56.287 -0.294 0.000 0.941 97 K CB 0.173 32.372 32.500 -0.501 0.000 0.719 97 K HN 0.394 nan 8.250 nan 0.000 0.440 98 H N -0.649 118.436 119.070 0.025 0.000 2.874 98 H HA 0.207 4.765 4.556 0.004 0.000 0.264 98 H C 0.040 175.371 175.328 0.004 0.000 1.007 98 H CA -0.041 56.015 56.048 0.014 0.000 1.207 98 H CB 0.691 30.462 29.762 0.014 0.000 1.487 98 H HN 0.219 nan 8.280 nan 0.000 0.505 99 Q N 1.043 120.897 119.800 0.090 0.000 2.235 99 Q HA 0.188 4.558 4.340 0.049 0.000 0.256 99 Q C 1.076 177.092 176.000 0.027 0.000 0.951 99 Q CA -0.358 55.471 55.803 0.043 0.000 0.890 99 Q CB 2.759 31.509 28.738 0.019 0.000 1.279 99 Q HN 0.085 nan 8.270 nan 0.000 0.444 100 K N 1.660 122.068 120.400 0.014 0.000 2.002 100 K HA -0.156 4.194 4.320 0.049 0.000 0.209 100 K C -0.132 176.476 176.600 0.015 0.000 1.048 100 K CA 1.540 57.833 56.287 0.011 0.000 0.930 100 K CB 0.363 32.864 32.500 0.002 0.000 0.714 100 K HN 0.699 nan 8.250 nan 0.000 0.438 101 E N 0.936 121.143 120.200 0.011 0.000 2.621 101 E HA 0.304 4.683 4.350 0.049 0.000 0.263 101 E C -2.696 173.917 176.600 0.022 0.000 1.033 101 E CA -2.166 54.249 56.400 0.025 0.000 0.778 101 E CB 1.350 31.062 29.700 0.020 0.000 1.426 101 E HN -0.001 nan 8.360 nan 0.000 0.394 102 P HA -0.055 nan 4.420 nan 0.000 0.267 102 P C -0.660 176.617 177.300 -0.039 0.000 1.201 102 P CA -0.394 62.699 63.100 -0.012 0.000 0.775 102 P CB 0.595 32.359 31.700 0.106 0.000 0.854 103 C N 2.995 122.152 119.300 -0.239 0.000 2.379 103 C HA 0.587 5.077 4.460 0.049 0.000 0.323 103 C C -0.363 174.320 174.990 -0.512 0.000 1.262 103 C CA -0.395 58.517 59.018 -0.177 0.000 1.581 103 C CB -1.090 26.646 27.740 -0.007 0.000 2.221 103 C HN 0.524 nan 8.230 nan 0.000 0.497 104 F N 4.088 124.011 119.950 -0.044 0.000 2.841 104 F HA 0.251 4.806 4.527 0.047 0.000 0.358 104 F C 1.803 177.536 175.800 -0.112 0.000 1.261 104 F CA -0.257 57.688 58.000 -0.091 0.000 1.233 104 F CB 0.316 39.292 39.000 -0.040 0.000 1.008 104 F HN 0.550 nan 8.300 nan 0.000 0.507 105 Q N 0.171 119.948 119.800 -0.038 0.000 2.167 105 Q HA -0.106 4.264 4.340 0.049 0.000 0.202 105 Q C 2.317 178.275 176.000 -0.071 0.000 0.970 105 Q CA 0.907 56.701 55.803 -0.015 0.000 0.855 105 Q CB -0.177 28.514 28.738 -0.077 0.000 0.911 105 Q HN 0.552 nan 8.270 nan 0.000 0.438 106 L N 1.393 122.470 121.223 -0.244 0.000 1.989 106 L HA -0.203 4.167 4.340 0.049 0.000 0.211 106 L C 1.817 178.447 176.870 -0.400 0.000 1.071 106 L CA 1.921 56.544 54.840 -0.362 0.000 0.749 106 L CB -0.333 41.404 42.059 -0.537 0.000 0.890 106 L HN 0.023 nan 8.230 nan 0.000 0.431 107 E N -0.088 119.840 120.200 -0.453 0.000 2.077 107 E HA -0.146 4.233 4.350 0.049 0.000 0.193 107 E C 2.214 178.862 176.600 0.081 0.000 0.989 107 E CA 1.447 57.667 56.400 -0.300 0.000 0.800 107 E CB -0.589 29.067 29.700 -0.074 0.000 0.746 107 E HN 0.628 nan 8.360 nan 0.000 0.452 108 A N 0.649 123.521 122.820 0.087 0.000 1.877 108 A HA -0.096 4.253 4.320 0.049 0.000 0.216 108 A C 2.466 180.107 177.584 0.096 0.000 1.186 108 A CA 1.868 53.988 52.037 0.138 0.000 0.620 108 A CB -1.321 17.788 19.000 0.181 0.000 0.822 108 A HN 0.360 nan 8.150 nan 0.000 0.443 109 G N -1.468 107.329 108.800 -0.005 0.000 2.418 109 G HA2 -0.211 3.779 3.960 0.049 0.000 0.217 109 G HA3 -0.211 3.779 3.960 0.049 0.000 0.217 109 G C 1.471 176.271 174.900 -0.167 0.000 1.158 109 G CA 1.098 45.993 45.100 -0.342 0.000 0.771 109 G HN 0.469 nan 8.290 nan 0.000 0.545 110 F N 1.317 121.157 119.950 -0.185 0.000 2.069 110 F HA -0.056 4.501 4.527 0.050 0.000 0.298 110 F C 2.507 178.211 175.800 -0.160 0.000 1.113 110 F CA 1.453 59.385 58.000 -0.114 0.000 1.214 110 F CB -0.146 38.852 39.000 -0.003 0.000 0.978 110 F HN 0.095 nan 8.300 nan 0.000 0.474 111 I N 0.056 120.611 120.570 -0.025 0.000 2.179 111 I HA -0.312 3.887 4.170 0.049 0.000 0.242 111 I C 2.695 178.633 176.117 -0.298 0.000 1.088 111 I CA 1.177 62.269 61.300 -0.346 0.000 1.357 111 I CB -0.953 36.872 38.000 -0.293 0.000 1.051 111 I HN 0.251 nan 8.210 nan 0.000 0.409 112 A N 0.461 123.176 122.820 -0.174 0.000 1.883 112 A HA -0.292 4.057 4.320 0.049 0.000 0.217 112 A C 2.223 179.658 177.584 -0.249 0.000 1.186 112 A CA 2.282 54.217 52.037 -0.170 0.000 0.624 112 A CB -0.601 18.356 19.000 -0.073 0.000 0.822 112 A HN 0.431 nan 8.150 nan 0.000 0.444 113 E N -0.370 119.680 120.200 -0.250 0.000 2.106 113 E HA -0.161 4.218 4.350 0.049 0.000 0.192 113 E C 2.191 178.636 176.600 -0.259 0.000 0.984 113 E CA 1.363 57.623 56.400 -0.232 0.000 0.806 113 E CB -0.241 29.360 29.700 -0.164 0.000 0.750 113 E HN 0.558 nan 8.360 nan 0.000 0.458 114 Q N 0.084 119.689 119.800 -0.325 0.000 2.061 114 Q HA -0.157 4.213 4.340 0.049 0.000 0.204 114 Q C 2.167 178.137 176.000 -0.049 0.000 0.984 114 Q CA 1.180 56.865 55.803 -0.196 0.000 0.846 114 Q CB -0.301 28.344 28.738 -0.154 0.000 0.902 114 Q HN 0.398 nan 8.270 nan 0.000 0.421 115 I N 1.217 121.728 120.570 -0.099 0.000 2.208 115 I HA -0.262 3.938 4.170 0.049 0.000 0.245 115 I C 2.293 178.260 176.117 -0.249 0.000 1.097 115 I CA 1.457 62.672 61.300 -0.141 0.000 1.363 115 I CB -1.061 36.642 38.000 -0.496 0.000 1.051 115 I HN 0.325 nan 8.210 nan 0.000 0.413 116 Q N 0.113 119.699 119.800 -0.356 0.000 2.123 116 Q HA -0.003 4.366 4.340 0.049 0.000 0.199 116 Q C 1.266 177.112 176.000 -0.256 0.000 0.966 116 Q CA 0.416 55.952 55.803 -0.446 0.000 0.845 116 Q CB 0.073 28.283 28.738 -0.880 0.000 0.907 116 Q HN 0.403 nan 8.270 nan 0.000 0.439 120 D N 1.202 121.637 120.400 0.057 0.000 2.378 120 D HA -0.065 4.605 4.640 0.049 0.000 0.227 120 D C 0.590 176.950 176.300 0.099 0.000 1.012 120 D CA 0.914 54.980 54.000 0.111 0.000 0.905 120 D CB 0.376 41.272 40.800 0.161 0.000 0.895 120 D HN 0.378 nan 8.370 nan 0.000 0.532 121 Q N -0.073 119.769 119.800 0.070 0.000 2.360 121 Q HA 0.263 4.632 4.340 0.049 0.000 0.202 121 Q C 0.563 176.614 176.000 0.084 0.000 0.915 121 Q CA -0.121 55.731 55.803 0.082 0.000 0.943 121 Q CB 0.755 29.543 28.738 0.083 0.000 1.064 121 Q HN 0.466 nan 8.270 nan 0.000 0.511 122 I N 0.854 121.442 120.570 0.029 0.000 2.416 122 I HA 0.055 4.254 4.170 0.049 0.000 0.288 122 I C 1.069 177.161 176.117 -0.042 0.000 1.051 122 I CA -0.340 60.952 61.300 -0.013 0.000 1.375 122 I CB 1.343 39.187 38.000 -0.259 0.000 1.407 122 I HN 0.003 nan 8.210 nan 0.000 0.516 123 A N 5.509 128.338 122.820 0.015 0.000 1.991 123 A HA 0.294 4.643 4.320 0.049 0.000 0.217 123 A C 0.939 178.327 177.584 -0.327 0.000 1.487 123 A CA 1.115 53.136 52.037 -0.027 0.000 0.603 123 A CB -0.409 18.643 19.000 0.086 0.000 1.112 123 A HN 0.708 nan 8.150 nan 0.000 0.492 124 E N -0.577 119.531 120.200 -0.153 0.000 2.277 124 E HA 0.615 4.995 4.350 0.049 0.000 0.266 124 E C -0.399 176.045 176.600 -0.261 0.000 0.901 124 E CA -0.311 55.912 56.400 -0.295 0.000 0.782 124 E CB 1.497 31.092 29.700 -0.174 0.000 1.228 124 E HN 1.171 nan 8.360 nan 0.000 0.424 125 S N -0.282 115.191 115.700 -0.378 0.000 2.648 125 S HA 0.859 5.359 4.470 0.049 0.000 0.305 125 S C -0.886 173.360 174.600 -0.590 0.000 1.094 125 S CA -0.629 57.439 58.200 -0.220 0.000 0.983 125 S CB 0.599 63.791 63.200 -0.014 0.000 1.101 125 S HN 0.623 nan 8.310 nan 0.000 0.514 126 Y N -0.405 119.979 120.300 0.140 0.000 2.442 126 Y HA 0.642 5.221 4.550 0.049 0.000 0.344 126 Y C -0.435 175.516 175.900 0.085 0.000 0.976 126 Y CA -0.870 57.282 58.100 0.088 0.000 1.040 126 Y CB 1.870 40.362 38.460 0.054 0.000 1.228 126 Y HN 0.637 nan 8.280 nan 0.000 0.451 127 E N 1.711 122.015 120.200 0.173 0.000 2.256 127 E HA 0.534 4.913 4.350 0.049 0.000 0.267 127 E C -1.289 175.357 176.600 0.077 0.000 0.892 127 E CA -1.042 55.434 56.400 0.126 0.000 0.775 127 E CB 1.977 31.756 29.700 0.132 0.000 1.207 127 E HN 0.446 nan 8.360 nan 0.000 0.420 128 Q N 0.891 120.731 119.800 0.065 0.000 2.356 128 Q HA 0.596 4.965 4.340 0.049 0.000 0.270 128 Q C -1.268 174.754 176.000 0.036 0.000 1.058 128 Q CA -0.956 54.868 55.803 0.036 0.000 0.802 128 Q CB 2.807 31.559 28.738 0.023 0.000 1.303 128 Q HN 0.262 nan 8.270 nan 0.000 0.444 129 V N 2.857 122.789 119.914 0.031 0.000 2.376 129 V HA 0.343 4.493 4.120 0.049 0.000 0.287 129 V C -0.475 175.633 176.094 0.023 0.000 1.015 129 V CA -0.628 61.693 62.300 0.035 0.000 0.834 129 V CB 1.516 33.391 31.823 0.087 0.000 1.001 129 V HN 0.554 nan 8.190 nan 0.000 0.428 130 K N 4.729 125.129 120.400 -0.001 0.000 2.235 130 K HA 0.491 4.840 4.320 0.049 0.000 0.266 130 K C -0.491 176.102 176.600 -0.010 0.000 0.980 130 K CA -0.822 55.463 56.287 -0.002 0.000 0.849 130 K CB 0.998 33.492 32.500 -0.010 0.000 1.098 130 K HN 0.409 nan 8.250 nan 0.000 0.445 131 K N 4.488 124.893 120.400 0.009 0.000 2.258 131 K HA 0.273 4.623 4.320 0.049 0.000 0.284 131 K C 0.130 176.730 176.600 -0.000 0.000 1.051 131 K CA -0.344 55.951 56.287 0.012 0.000 0.923 131 K CB 1.262 33.785 32.500 0.040 0.000 1.046 131 K HN 0.601 nan 8.250 nan 0.000 0.474 132 R N 0.480 120.975 120.500 -0.009 0.000 2.944 132 R HA 0.428 4.798 4.340 0.049 0.000 0.233 132 R C 1.208 177.506 176.300 -0.003 0.000 1.346 132 R CA -0.620 55.475 56.100 -0.008 0.000 1.082 132 R CB 0.675 30.966 30.300 -0.014 0.000 1.434 132 R HN 0.617 nan 8.270 nan 0.000 0.510 133 A N 0.406 123.223 122.820 -0.004 0.000 1.902 133 A HA -0.166 4.184 4.320 0.049 0.000 0.217 133 A C 1.386 178.968 177.584 -0.002 0.000 1.181 133 A CA 2.468 54.503 52.037 -0.004 0.000 0.623 133 A CB -0.814 18.182 19.000 -0.005 0.000 0.818 133 A HN 0.888 nan 8.150 nan 0.000 0.443 134 D N -0.865 119.534 120.400 -0.001 0.000 2.582 134 D HA 0.438 5.108 4.640 0.049 0.000 0.246 134 D C 0.097 176.399 176.300 0.003 0.000 1.334 134 D CA 0.377 54.379 54.000 0.004 0.000 0.805 134 D CB -0.158 40.645 40.800 0.004 0.000 1.087 134 D HN 0.758 nan 8.370 nan 0.000 0.499 135 K N -1.600 118.795 120.400 -0.008 0.000 2.658 135 K HA 0.615 4.964 4.320 0.049 0.000 0.293 135 K C -1.083 175.475 176.600 -0.070 0.000 1.026 135 K CA -0.644 55.623 56.287 -0.032 0.000 0.871 135 K CB 1.607 34.092 32.500 -0.025 0.000 1.524 135 K HN 0.332 nan 8.250 nan 0.000 0.400 136 V N -1.685 118.137 119.914 -0.153 0.000 2.919 136 V HA 0.773 4.923 4.120 0.049 0.000 0.316 136 V C -0.709 175.299 176.094 -0.143 0.000 1.077 136 V CA -0.844 61.339 62.300 -0.195 0.000 0.977 136 V CB 1.818 33.378 31.823 -0.438 0.000 1.039 136 V HN 0.534 nan 8.190 nan 0.000 0.441 137 V N 4.076 123.935 119.914 -0.093 0.000 2.409 137 V HA 0.489 4.639 4.120 0.049 0.000 0.291 137 V C -0.209 175.871 176.094 -0.024 0.000 1.020 137 V CA -0.408 61.867 62.300 -0.042 0.000 0.848 137 V CB 1.323 33.130 31.823 -0.027 0.000 0.990 137 V HN 0.786 nan 8.190 nan 0.000 0.430 138 L N 4.555 125.792 121.223 0.024 0.000 2.272 138 L HA 0.622 4.992 4.340 0.049 0.000 0.289 138 L C 0.032 176.959 176.870 0.095 0.000 1.032 138 L CA -0.081 54.799 54.840 0.068 0.000 0.810 138 L CB 1.698 43.820 42.059 0.105 0.000 1.205 138 L HN 0.583 nan 8.230 nan 0.000 0.422 139 T N 2.642 117.235 114.554 0.065 0.000 2.812 139 T HA 0.459 4.838 4.350 0.049 0.000 0.282 139 T C -0.768 173.984 174.700 0.087 0.000 0.990 139 T CA -0.435 61.692 62.100 0.045 0.000 0.960 139 T CB 2.401 71.271 68.868 0.003 0.000 0.948 139 T HN 0.283 nan 8.240 nan 0.000 0.438 140 V N 4.984 124.964 119.914 0.111 0.000 2.531 140 V HA 0.790 4.939 4.120 0.049 0.000 0.301 140 V C -1.043 175.191 176.094 0.234 0.000 1.034 140 V CA -0.689 61.731 62.300 0.200 0.000 0.865 140 V CB 1.312 33.268 31.823 0.221 0.000 0.995 140 V HN 0.945 nan 8.190 nan 0.000 0.424 141 K N 5.400 125.955 120.400 0.257 0.000 2.444 141 K HA 0.869 5.218 4.320 0.049 0.000 0.252 141 K C -1.520 175.304 176.600 0.373 0.000 0.993 141 K CA -0.886 55.436 56.287 0.058 0.000 0.847 141 K CB 2.389 34.851 32.500 -0.063 0.000 1.340 141 K HN 0.748 nan 8.250 nan 0.000 0.446 142 W N -0.044 121.339 121.300 0.139 0.000 3.066 142 W HA 0.513 5.202 4.660 0.048 0.000 0.330 142 W C -1.607 175.000 176.519 0.147 0.000 1.253 142 W CA -0.693 56.749 57.345 0.161 0.000 1.187 142 W CB 0.550 30.035 29.460 0.042 0.000 1.434 142 W HN 0.392 nan 8.180 nan 0.000 0.572 145 K N 0.000 120.467 120.400 0.111 0.000 2.780 145 K HA 0.000 4.350 4.320 0.049 0.000 0.191 145 K CA 0.000 56.337 56.287 0.083 0.000 0.838 145 K CB 0.000 32.541 32.500 0.068 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543