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 1bg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSQVRQNFHR DCEAAINRMV NMELYASYTY LSMAFYFDRD DIALHNVAKF DATA SEQUENCE FKEQSHEERE HAEKLMKDQN KRGGRIVLQD VQKPERDEWG NTLEAMQAAL DATA SEQUENCE QLEKTVNQAL LDLXXXXXXX XXXXXXXXXX XXXPEEQVKS IKQLGDYITN DATA SEQUENCE LKRLGLPQNG MGEYLFDKHT MGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 S N 0.993 116.708 115.700 0.026 0.000 2.552 2 S HA -0.000 4.469 4.470 -0.001 0.000 0.289 2 S C 1.464 176.074 174.600 0.016 0.000 1.304 2 S CA 0.391 58.605 58.200 0.023 0.000 1.063 2 S CB 0.761 63.980 63.200 0.032 0.000 0.848 2 S HN 0.438 nan 8.310 nan 0.000 0.499 3 Q N 3.557 123.362 119.800 0.009 0.000 2.364 3 Q HA -0.069 4.270 4.340 -0.001 0.000 0.207 3 Q C 1.368 177.369 176.000 0.002 0.000 0.970 3 Q CA 1.683 57.489 55.803 0.005 0.000 0.888 3 Q CB -0.425 28.315 28.738 0.002 0.000 0.951 3 Q HN 0.705 nan 8.270 nan 0.000 0.469 4 V N -2.077 117.836 119.914 -0.002 0.000 3.647 4 V HA 0.236 4.355 4.120 -0.001 0.000 0.279 4 V C 0.936 177.023 176.094 -0.012 0.000 1.314 4 V CA -0.229 62.064 62.300 -0.012 0.000 1.125 4 V CB -0.458 31.350 31.823 -0.025 0.000 0.907 4 V HN 0.174 nan 8.190 nan 0.000 0.434 5 R N 2.013 122.519 120.500 0.010 0.000 2.296 5 R HA 0.370 4.709 4.340 -0.001 0.000 0.323 5 R C -0.259 176.066 176.300 0.042 0.000 1.067 5 R CA 0.133 56.257 56.100 0.040 0.000 0.946 5 R CB 0.213 30.559 30.300 0.077 0.000 0.991 5 R HN 0.700 nan 8.270 nan 0.000 0.448 6 Q N 4.097 123.926 119.800 0.049 0.000 2.275 6 Q HA 0.077 4.416 4.340 -0.001 0.000 0.258 6 Q C -1.175 174.872 176.000 0.079 0.000 0.960 6 Q CA -0.550 55.280 55.803 0.046 0.000 0.801 6 Q CB 1.231 29.981 28.738 0.021 0.000 1.302 6 Q HN 0.817 nan 8.270 nan 0.000 0.433 7 N N 2.710 121.462 118.700 0.086 0.000 2.725 7 N HA -0.237 4.502 4.740 -0.001 0.000 0.251 7 N C -2.036 173.598 175.510 0.207 0.000 1.031 7 N CA 0.745 53.859 53.050 0.106 0.000 0.720 7 N CB -0.751 37.781 38.487 0.076 0.000 0.930 7 N HN 0.464 nan 8.380 nan 0.000 0.543 8 F N 1.783 121.740 119.950 0.012 0.000 2.532 8 F HA 0.332 4.858 4.527 -0.001 0.000 0.365 8 F C 0.074 175.895 175.800 0.035 0.000 1.112 8 F CA -1.063 56.956 58.000 0.031 0.000 1.082 8 F CB 0.372 39.384 39.000 0.020 0.000 1.319 8 F HN 0.156 nan 8.300 nan 0.000 0.457 9 H N 4.349 123.289 119.070 -0.216 0.000 2.897 9 H HA 0.178 4.734 4.556 -0.002 0.000 0.347 9 H C 1.541 176.640 175.328 -0.382 0.000 1.068 9 H CA 1.176 57.086 56.048 -0.231 0.000 1.426 9 H CB 1.185 30.855 29.762 -0.154 0.000 1.410 9 H HN 0.858 nan 8.280 nan 0.000 0.597 10 R N 3.643 124.088 120.500 -0.091 0.000 2.211 10 R HA -0.154 4.185 4.340 -0.001 0.000 0.240 10 R C 1.601 177.905 176.300 0.007 0.000 1.144 10 R CA 2.023 58.099 56.100 -0.040 0.000 0.992 10 R CB -0.701 29.588 30.300 -0.018 0.000 0.869 10 R HN 0.663 nan 8.270 nan 0.000 0.462 11 D N -0.686 119.797 120.400 0.139 0.000 2.123 11 D HA -0.040 4.599 4.640 -0.001 0.000 0.200 11 D C 2.020 178.233 176.300 -0.146 0.000 0.976 11 D CA 1.367 55.316 54.000 -0.085 0.000 0.831 11 D CB -0.405 40.222 40.800 -0.288 0.000 0.974 11 D HN 0.508 nan 8.370 nan 0.000 0.469 12 C N 0.563 119.725 119.300 -0.230 0.000 2.440 12 C HA -0.044 4.415 4.460 -0.001 0.000 0.278 12 C C 2.532 177.350 174.990 -0.287 0.000 1.295 12 C CA 0.265 59.127 59.018 -0.260 0.000 1.738 12 C CB -0.661 26.869 27.740 -0.348 0.000 1.987 12 C HN 0.430 nan 8.230 nan 0.000 0.492 13 E N 1.225 121.130 120.200 -0.492 0.000 2.077 13 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 13 E C 2.193 178.763 176.600 -0.049 0.000 0.989 13 E CA 1.376 57.643 56.400 -0.221 0.000 0.800 13 E CB -0.164 29.407 29.700 -0.215 0.000 0.746 13 E HN 0.587 nan 8.360 nan 0.000 0.452 14 A N 0.879 123.659 122.820 -0.065 0.000 1.968 14 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 14 A C 2.303 179.879 177.584 -0.012 0.000 1.169 14 A CA 1.433 53.455 52.037 -0.024 0.000 0.638 14 A CB -0.494 18.490 19.000 -0.028 0.000 0.812 14 A HN 0.402 nan 8.150 nan 0.000 0.446 15 A N -0.018 122.788 122.820 -0.024 0.000 1.929 15 A HA 0.000 4.319 4.320 -0.001 0.000 0.216 15 A C 2.066 179.665 177.584 0.024 0.000 1.176 15 A CA 1.306 53.340 52.037 -0.006 0.000 0.628 15 A CB -0.514 18.476 19.000 -0.018 0.000 0.816 15 A HN 0.470 nan 8.150 nan 0.000 0.444 16 I N 0.138 120.738 120.570 0.049 0.000 2.226 16 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 16 I C 2.057 178.215 176.117 0.069 0.000 1.100 16 I CA 1.064 62.413 61.300 0.083 0.000 1.374 16 I CB -0.416 37.677 38.000 0.154 0.000 1.057 16 I HN 0.304 nan 8.210 nan 0.000 0.413 17 N N 1.005 119.740 118.700 0.058 0.000 2.166 17 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 17 N C 1.917 177.450 175.510 0.038 0.000 1.019 17 N CA 1.252 54.331 53.050 0.047 0.000 0.856 17 N CB -0.286 38.224 38.487 0.038 0.000 0.993 17 N HN 0.341 nan 8.380 nan 0.000 0.426 18 R N -0.129 120.388 120.500 0.028 0.000 2.096 18 R HA 0.066 4.405 4.340 -0.001 0.000 0.235 18 R C 2.019 178.339 176.300 0.035 0.000 1.127 18 R CA 0.889 57.002 56.100 0.022 0.000 0.968 18 R CB -0.098 30.208 30.300 0.009 0.000 0.861 18 R HN 0.156 nan 8.270 nan 0.000 0.440 19 M N 0.124 119.750 119.600 0.042 0.000 2.229 19 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 19 M C 2.211 178.553 176.300 0.071 0.000 1.063 19 M CA 1.279 56.612 55.300 0.054 0.000 1.114 19 M CB -0.399 32.233 32.600 0.052 0.000 1.387 19 M HN 0.007 nan 8.290 nan 0.000 0.420 20 V N 0.734 120.689 119.914 0.069 0.000 2.307 20 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 20 V C 2.328 178.471 176.094 0.081 0.000 1.045 20 V CA 1.751 64.096 62.300 0.075 0.000 1.024 20 V CB -0.823 31.038 31.823 0.064 0.000 0.651 20 V HN 0.547 nan 8.190 nan 0.000 0.449 21 N N -0.146 118.597 118.700 0.071 0.000 2.142 21 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 21 N C 1.997 177.580 175.510 0.121 0.000 1.023 21 N CA 1.927 55.025 53.050 0.080 0.000 0.852 21 N CB -0.062 38.455 38.487 0.051 0.000 0.998 21 N HN 0.467 nan 8.380 nan 0.000 0.424 22 M N 1.138 120.801 119.600 0.105 0.000 2.108 22 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 22 M C 1.735 178.153 176.300 0.197 0.000 1.066 22 M CA 1.495 56.881 55.300 0.143 0.000 1.107 22 M CB 0.035 32.690 32.600 0.091 0.000 1.356 22 M HN 0.021 nan 8.290 nan 0.000 0.406 23 E N 0.235 120.529 120.200 0.158 0.000 2.106 23 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 23 E C 2.083 178.780 176.600 0.162 0.000 0.984 23 E CA 1.280 57.782 56.400 0.170 0.000 0.806 23 E CB -0.383 29.418 29.700 0.168 0.000 0.750 23 E HN 0.587 nan 8.360 nan 0.000 0.458 24 L N -0.138 121.173 121.223 0.147 0.000 2.093 24 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 24 L C 2.557 179.528 176.870 0.169 0.000 1.085 24 L CA 1.045 55.960 54.840 0.124 0.000 0.755 24 L CB -0.542 41.569 42.059 0.086 0.000 0.904 24 L HN 0.117 nan 8.230 nan 0.000 0.435 25 Y N 0.974 121.332 120.300 0.095 0.000 2.145 25 Y HA -0.296 4.253 4.550 -0.001 0.000 0.286 25 Y C 2.508 178.463 175.900 0.092 0.000 1.145 25 Y CA 1.345 59.517 58.100 0.121 0.000 1.148 25 Y CB -0.324 38.185 38.460 0.081 0.000 0.981 25 Y HN 0.098 nan 8.280 nan 0.000 0.507 26 A N -1.075 121.761 122.820 0.026 0.000 1.902 26 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 26 A C 2.513 180.039 177.584 -0.096 0.000 1.181 26 A CA 1.938 53.893 52.037 -0.136 0.000 0.623 26 A CB -1.429 17.598 19.000 0.045 0.000 0.818 26 A HN 0.508 nan 8.150 nan 0.000 0.443 27 S N -2.008 113.749 115.700 0.095 0.000 2.370 27 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 27 S C 1.947 176.656 174.600 0.182 0.000 1.033 27 S CA 1.647 59.953 58.200 0.177 0.000 1.011 27 S CB -0.511 62.781 63.200 0.154 0.000 0.852 27 S HN 0.610 nan 8.310 nan 0.000 0.457 28 Y N 2.369 122.635 120.300 -0.056 0.000 2.242 28 Y HA -0.017 4.532 4.550 -0.002 0.000 0.291 28 Y C 2.656 178.478 175.900 -0.130 0.000 1.137 28 Y CA 1.668 59.732 58.100 -0.060 0.000 1.181 28 Y CB -1.152 37.268 38.460 -0.066 0.000 0.989 28 Y HN 0.281 nan 8.280 nan 0.000 0.527 29 T N -0.358 114.030 114.554 -0.276 0.000 2.746 29 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 29 T C 1.609 176.040 174.700 -0.449 0.000 1.039 29 T CA 1.738 63.563 62.100 -0.457 0.000 1.142 29 T CB -0.563 67.895 68.868 -0.683 0.000 0.866 29 T HN 0.264 nan 8.240 nan 0.000 0.444 30 Y N 0.880 121.021 120.300 -0.264 0.000 2.242 30 Y HA 0.057 4.607 4.550 -0.001 0.000 0.291 30 Y C 2.145 177.969 175.900 -0.125 0.000 1.137 30 Y CA -0.161 57.789 58.100 -0.250 0.000 1.181 30 Y CB -0.872 37.517 38.460 -0.119 0.000 0.989 30 Y HN 0.102 nan 8.280 nan 0.000 0.527 31 L N -0.851 120.473 121.223 0.169 0.000 2.012 31 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 31 L C 2.625 179.661 176.870 0.277 0.000 1.073 31 L CA 2.110 57.104 54.840 0.256 0.000 0.748 31 L CB -1.113 41.156 42.059 0.351 0.000 0.891 31 L HN 0.174 nan 8.230 nan 0.000 0.431 32 S N -1.042 114.734 115.700 0.125 0.000 2.359 32 S HA -0.257 4.212 4.470 -0.001 0.000 0.224 32 S C 2.052 176.757 174.600 0.176 0.000 1.035 32 S CA 1.922 60.223 58.200 0.168 0.000 1.018 32 S CB -0.267 63.010 63.200 0.129 0.000 0.876 32 S HN 0.513 nan 8.310 nan 0.000 0.448 33 M N 0.819 120.283 119.600 -0.226 0.000 2.086 33 M HA -0.088 4.391 4.480 -0.001 0.000 0.261 33 M C 2.479 178.900 176.300 0.203 0.000 1.067 33 M CA 1.529 56.611 55.300 -0.364 0.000 1.116 33 M CB -0.609 31.356 32.600 -1.058 0.000 1.348 33 M HN 0.501 nan 8.290 nan 0.000 0.407 34 A N 0.192 123.127 122.820 0.190 0.000 1.873 34 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 34 A C 1.803 179.389 177.584 0.004 0.000 1.193 34 A CA 1.815 53.940 52.037 0.146 0.000 0.629 34 A CB -1.126 17.824 19.000 -0.083 0.000 0.826 34 A HN 0.458 nan 8.150 nan 0.000 0.447 35 F N -2.295 117.790 119.950 0.226 0.000 2.558 35 F HA 0.011 4.537 4.527 -0.002 0.000 0.298 35 F C 1.982 177.900 175.800 0.197 0.000 1.119 35 F CA 0.796 58.912 58.000 0.193 0.000 1.451 35 F CB -0.477 38.615 39.000 0.153 0.000 1.091 35 F HN 0.452 nan 8.300 nan 0.000 0.563 36 Y N -0.430 119.996 120.300 0.210 0.000 2.163 36 Y HA -0.218 4.332 4.550 -0.002 0.000 0.288 36 Y C 1.823 177.661 175.900 -0.104 0.000 1.136 36 Y CA 1.502 59.625 58.100 0.038 0.000 1.147 36 Y CB -0.775 37.693 38.460 0.013 0.000 0.987 36 Y HN -0.004 nan 8.280 nan 0.000 0.509 37 F N 0.196 120.189 119.950 0.071 0.000 2.604 37 F HA -0.026 4.500 4.527 -0.001 0.000 0.298 37 F C 1.930 177.625 175.800 -0.174 0.000 1.131 37 F CA 1.458 59.408 58.000 -0.084 0.000 1.457 37 F CB -0.412 38.651 39.000 0.105 0.000 1.095 37 F HN 0.165 nan 8.300 nan 0.000 0.574 38 D N -0.173 120.253 120.400 0.043 0.000 2.355 38 D HA -0.035 4.604 4.640 -0.001 0.000 0.218 38 D C 0.817 177.156 176.300 0.064 0.000 1.004 38 D CA 0.108 54.147 54.000 0.064 0.000 0.880 38 D CB 0.131 41.024 40.800 0.156 0.000 0.911 38 D HN 0.019 nan 8.370 nan 0.000 0.528 39 R N 0.980 121.460 120.500 -0.033 0.000 2.640 39 R HA -0.009 4.331 4.340 -0.001 0.000 0.270 39 R C 1.436 177.711 176.300 -0.042 0.000 1.024 39 R CA 0.655 56.730 56.100 -0.040 0.000 1.085 39 R CB 0.469 30.677 30.300 -0.152 0.000 0.963 39 R HN 0.368 nan 8.270 nan 0.000 0.426 40 D N 2.109 122.515 120.400 0.009 0.000 2.221 40 D HA -0.295 4.344 4.640 -0.001 0.000 0.204 40 D C 0.669 176.960 176.300 -0.015 0.000 0.982 40 D CA 1.175 55.187 54.000 0.020 0.000 0.857 40 D CB -0.047 40.774 40.800 0.034 0.000 0.934 40 D HN 0.557 nan 8.370 nan 0.000 0.475 41 D N -0.030 120.342 120.400 -0.046 0.000 2.149 41 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 41 D C 1.834 178.071 176.300 -0.106 0.000 0.990 41 D CA 0.952 54.910 54.000 -0.070 0.000 0.839 41 D CB 0.345 41.093 40.800 -0.086 0.000 0.948 41 D HN 0.287 nan 8.370 nan 0.000 0.460 42 I N -0.263 120.204 120.570 -0.172 0.000 3.518 42 I HA 0.113 4.282 4.170 -0.001 0.000 0.260 42 I C 1.044 177.093 176.117 -0.113 0.000 1.148 42 I CA 0.618 61.792 61.300 -0.209 0.000 1.440 42 I CB -1.219 36.458 38.000 -0.538 0.000 1.485 42 I HN -0.066 nan 8.210 nan 0.000 0.456 43 A N 2.350 125.066 122.820 -0.173 0.000 2.519 43 A HA -0.195 4.124 4.320 -0.001 0.000 0.297 43 A C -0.058 177.383 177.584 -0.239 0.000 1.472 43 A CA 0.541 52.414 52.037 -0.273 0.000 0.739 43 A CB -2.347 16.606 19.000 -0.079 0.000 1.096 43 A HN 0.425 nan 8.150 nan 0.000 0.414 44 L N 1.665 122.771 121.223 -0.195 0.000 2.445 44 L HA 0.352 4.692 4.340 -0.001 0.000 0.252 44 L C 1.290 178.076 176.870 -0.141 0.000 1.105 44 L CA -0.852 53.939 54.840 -0.080 0.000 0.943 44 L CB 0.640 42.754 42.059 0.093 0.000 1.277 44 L HN 0.572 nan 8.230 nan 0.000 0.465 45 H N 0.613 119.683 119.070 -0.000 0.000 2.491 45 H HA -0.038 4.517 4.556 -0.001 0.000 0.290 45 H C 1.176 176.457 175.328 -0.080 0.000 1.050 45 H CA 1.404 57.437 56.048 -0.026 0.000 1.309 45 H CB 0.254 29.997 29.762 -0.031 0.000 1.392 45 H HN 0.623 nan 8.280 nan 0.000 0.554 46 N N -0.241 118.432 118.700 -0.045 0.000 2.333 46 N HA -0.070 4.669 4.740 -0.001 0.000 0.178 46 N C 1.943 177.339 175.510 -0.190 0.000 1.018 46 N CA 0.442 53.414 53.050 -0.130 0.000 0.882 46 N CB 0.362 38.723 38.487 -0.209 0.000 0.984 46 N HN -0.041 nan 8.380 nan 0.000 0.434 47 V N 1.488 121.259 119.914 -0.238 0.000 2.343 47 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 47 V C 2.398 178.354 176.094 -0.231 0.000 1.051 47 V CA 1.948 64.023 62.300 -0.376 0.000 1.036 47 V CB -0.852 30.640 31.823 -0.552 0.000 0.654 47 V HN 0.336 nan 8.190 nan 0.000 0.451 48 A N -0.357 122.452 122.820 -0.019 0.000 1.908 48 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 48 A C 2.352 179.930 177.584 -0.010 0.000 1.181 48 A CA 2.258 54.362 52.037 0.112 0.000 0.627 48 A CB -0.492 18.571 19.000 0.105 0.000 0.818 48 A HN 0.522 nan 8.150 nan 0.000 0.445 49 K N -1.645 118.725 120.400 -0.050 0.000 2.097 49 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 49 K C 1.770 178.304 176.600 -0.111 0.000 1.050 49 K CA 1.444 57.681 56.287 -0.083 0.000 0.938 49 K CB -0.299 32.164 32.500 -0.063 0.000 0.718 49 K HN 0.429 nan 8.250 nan 0.000 0.442 50 F N 0.672 120.437 119.950 -0.308 0.000 2.102 50 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 50 F C 1.518 177.083 175.800 -0.392 0.000 1.105 50 F CA 1.423 59.188 58.000 -0.392 0.000 1.239 50 F CB -0.301 38.363 39.000 -0.561 0.000 0.991 50 F HN -0.050 nan 8.300 nan 0.000 0.474 51 F N 0.931 120.710 119.950 -0.284 0.000 2.234 51 F HA -0.054 4.472 4.527 -0.001 0.000 0.299 51 F C 2.461 178.028 175.800 -0.388 0.000 1.087 51 F CA 1.411 59.177 58.000 -0.390 0.000 1.340 51 F CB -1.087 37.874 39.000 -0.066 0.000 1.031 51 F HN -0.021 nan 8.300 nan 0.000 0.500 52 K N 0.654 120.946 120.400 -0.181 0.000 2.057 52 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 52 K C 2.268 178.538 176.600 -0.551 0.000 1.050 52 K CA 1.610 57.703 56.287 -0.323 0.000 0.935 52 K CB 0.017 32.334 32.500 -0.305 0.000 0.715 52 K HN 0.271 nan 8.250 nan 0.000 0.439 53 E N -0.580 119.354 120.200 -0.444 0.000 2.299 53 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 53 E C 1.801 178.172 176.600 -0.382 0.000 0.998 53 E CA 0.627 56.803 56.400 -0.373 0.000 0.851 53 E CB -0.494 29.077 29.700 -0.216 0.000 0.795 53 E HN 0.345 nan 8.360 nan 0.000 0.492 54 Q N 1.086 120.537 119.800 -0.582 0.000 2.124 54 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 54 Q C 2.288 178.040 176.000 -0.413 0.000 0.977 54 Q CA 1.865 57.244 55.803 -0.707 0.000 0.850 54 Q CB -0.756 27.203 28.738 -1.298 0.000 0.901 54 Q HN 0.513 nan 8.270 nan 0.000 0.429 55 S N -1.002 114.548 115.700 -0.249 0.000 2.368 55 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 55 S C 1.592 176.250 174.600 0.097 0.000 1.030 55 S CA 1.139 59.364 58.200 0.041 0.000 0.999 55 S CB -0.226 63.003 63.200 0.049 0.000 0.844 55 S HN 0.513 nan 8.310 nan 0.000 0.459 56 H N 1.087 120.123 119.070 -0.057 0.000 2.389 56 H HA 0.098 4.653 4.556 -0.002 0.000 0.299 56 H C 2.200 177.457 175.328 -0.120 0.000 1.081 56 H CA 1.494 57.504 56.048 -0.063 0.000 1.345 56 H CB -0.700 29.024 29.762 -0.062 0.000 1.393 56 H HN 0.626 nan 8.280 nan 0.000 0.520 57 E N 0.679 120.840 120.200 -0.065 0.000 2.051 57 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 57 E C 1.671 178.038 176.600 -0.389 0.000 0.991 57 E CA 1.057 57.315 56.400 -0.236 0.000 0.799 57 E CB 0.320 29.888 29.700 -0.220 0.000 0.748 57 E HN 0.326 nan 8.360 nan 0.000 0.449 58 E N 0.431 120.548 120.200 -0.138 0.000 2.106 58 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 58 E C 2.055 178.668 176.600 0.022 0.000 0.984 58 E CA 0.670 57.075 56.400 0.009 0.000 0.806 58 E CB -0.358 29.463 29.700 0.202 0.000 0.750 58 E HN 0.265 nan 8.360 nan 0.000 0.458 59 R N 0.809 121.327 120.500 0.030 0.000 2.096 59 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 59 R C 1.878 178.177 176.300 -0.001 0.000 1.127 59 R CA 1.005 57.127 56.100 0.037 0.000 0.968 59 R CB 0.177 30.506 30.300 0.049 0.000 0.861 59 R HN 0.013 nan 8.270 nan 0.000 0.440 60 E N -0.040 120.120 120.200 -0.068 0.000 2.077 60 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 60 E C 1.856 178.454 176.600 -0.003 0.000 0.989 60 E CA 1.407 57.766 56.400 -0.067 0.000 0.800 60 E CB -0.361 29.269 29.700 -0.117 0.000 0.746 60 E HN 0.633 nan 8.360 nan 0.000 0.452 61 H N 0.370 119.465 119.070 0.043 0.000 2.319 61 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 61 H C 2.077 177.432 175.328 0.045 0.000 1.092 61 H CA 1.142 57.216 56.048 0.044 0.000 1.302 61 H CB 0.010 29.805 29.762 0.054 0.000 1.373 61 H HN 0.198 nan 8.280 nan 0.000 0.497 62 A N 1.238 124.160 122.820 0.170 0.000 1.908 62 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 62 A C 2.105 179.735 177.584 0.077 0.000 1.181 62 A CA 1.959 54.063 52.037 0.111 0.000 0.627 62 A CB -0.379 18.676 19.000 0.092 0.000 0.818 62 A HN 0.494 nan 8.150 nan 0.000 0.445 63 E N -0.536 119.700 120.200 0.059 0.000 2.106 63 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 63 E C 2.506 179.132 176.600 0.043 0.000 0.984 63 E CA 1.398 57.822 56.400 0.039 0.000 0.806 63 E CB -0.206 29.506 29.700 0.020 0.000 0.750 63 E HN 0.672 nan 8.360 nan 0.000 0.458 64 K N 1.144 121.581 120.400 0.061 0.000 2.097 64 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 64 K C 1.929 178.559 176.600 0.051 0.000 1.050 64 K CA 1.121 57.442 56.287 0.057 0.000 0.938 64 K CB -1.011 31.539 32.500 0.083 0.000 0.718 64 K HN 0.040 nan 8.250 nan 0.000 0.442 65 L N -0.233 121.029 121.223 0.065 0.000 2.083 65 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 65 L C 2.993 179.895 176.870 0.053 0.000 1.083 65 L CA 1.488 56.364 54.840 0.060 0.000 0.752 65 L CB -0.409 41.694 42.059 0.073 0.000 0.899 65 L HN 0.363 nan 8.230 nan 0.000 0.433 66 M N -1.002 118.627 119.600 0.049 0.000 2.159 66 M HA -0.184 4.296 4.480 -0.001 0.000 0.263 66 M C 2.339 178.654 176.300 0.024 0.000 1.063 66 M CA 1.419 56.743 55.300 0.040 0.000 1.110 66 M CB -0.274 32.347 32.600 0.035 0.000 1.374 66 M HN 0.038 nan 8.290 nan 0.000 0.411 67 K N 0.683 121.094 120.400 0.018 0.000 2.032 67 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 67 K C 1.441 178.033 176.600 -0.014 0.000 1.048 67 K CA 1.667 57.955 56.287 0.003 0.000 0.927 67 K CB -0.505 31.998 32.500 0.005 0.000 0.712 67 K HN 0.305 nan 8.250 nan 0.000 0.441 68 D N 0.294 120.689 120.400 -0.010 0.000 2.144 68 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 68 D C 1.998 178.252 176.300 -0.076 0.000 0.984 68 D CA 0.983 54.959 54.000 -0.040 0.000 0.834 68 D CB -0.060 40.732 40.800 -0.014 0.000 0.955 68 D HN 0.204 nan 8.370 nan 0.000 0.465 69 Q N 0.821 120.614 119.800 -0.011 0.000 2.030 69 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 69 Q C 1.728 177.709 176.000 -0.031 0.000 0.986 69 Q CA 1.496 57.311 55.803 0.020 0.000 0.843 69 Q CB -0.195 28.596 28.738 0.089 0.000 0.904 69 Q HN 0.089 nan 8.270 nan 0.000 0.420 70 N N 0.111 118.800 118.700 -0.019 0.000 2.166 70 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 70 N C 1.421 176.891 175.510 -0.065 0.000 1.019 70 N CA 1.253 54.287 53.050 -0.026 0.000 0.856 70 N CB -0.149 38.331 38.487 -0.012 0.000 0.993 70 N HN 0.296 nan 8.380 nan 0.000 0.426 71 K N 0.495 120.842 120.400 -0.088 0.000 2.044 71 K HA -0.042 4.277 4.320 -0.001 0.000 0.210 71 K C 1.569 178.068 176.600 -0.168 0.000 1.049 71 K CA 0.959 57.182 56.287 -0.107 0.000 0.927 71 K CB 0.019 32.456 32.500 -0.104 0.000 0.713 71 K HN 0.135 nan 8.250 nan 0.000 0.443 72 R N -0.616 119.704 120.500 -0.300 0.000 2.299 72 R HA 0.017 4.357 4.340 -0.001 0.000 0.197 72 R C 1.192 177.299 176.300 -0.321 0.000 0.971 72 R CA 0.852 56.653 56.100 -0.499 0.000 1.030 72 R CB 0.238 29.819 30.300 -1.199 0.000 0.932 72 R HN 0.524 nan 8.270 nan 0.000 0.477 73 G N 0.167 108.883 108.800 -0.141 0.000 2.141 73 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.242 73 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.242 73 G C 0.494 175.451 174.900 0.096 0.000 0.982 73 G CA 0.017 45.111 45.100 -0.009 0.000 0.662 73 G HN 0.599 nan 8.290 nan 0.000 0.527 74 G N -0.832 108.061 108.800 0.154 0.000 2.616 74 G HA2 0.581 4.541 3.960 -0.001 0.000 0.268 74 G HA3 0.581 4.541 3.960 -0.001 0.000 0.268 74 G C -0.133 174.852 174.900 0.141 0.000 1.213 74 G CA -0.588 44.683 45.100 0.285 0.000 0.926 74 G HN 0.312 nan 8.290 nan 0.000 0.523 75 R N -0.160 120.411 120.500 0.119 0.000 2.480 75 R HA 0.301 4.640 4.340 -0.001 0.000 0.306 75 R C -0.424 175.917 176.300 0.067 0.000 0.958 75 R CA -0.791 55.353 56.100 0.073 0.000 0.861 75 R CB 1.713 32.045 30.300 0.053 0.000 1.171 75 R HN 0.451 nan 8.270 nan 0.000 0.445 76 I N 2.819 123.423 120.570 0.055 0.000 2.598 76 I HA 0.037 4.206 4.170 -0.001 0.000 0.284 76 I C 0.105 176.244 176.117 0.037 0.000 1.140 76 I CA 0.086 61.415 61.300 0.049 0.000 1.420 76 I CB 0.645 38.669 38.000 0.040 0.000 1.387 76 I HN 0.056 nan 8.210 nan 0.000 0.553 77 V N 8.005 127.940 119.914 0.036 0.000 2.407 77 V HA 0.376 4.495 4.120 -0.001 0.000 0.291 77 V C 0.094 176.203 176.094 0.026 0.000 1.018 77 V CA -0.606 61.710 62.300 0.027 0.000 0.842 77 V CB 1.452 33.289 31.823 0.023 0.000 0.996 77 V HN 0.476 nan 8.190 nan 0.000 0.426 78 L N 4.410 125.646 121.223 0.022 0.000 2.399 78 L HA 0.596 4.935 4.340 -0.001 0.000 0.266 78 L C 0.012 176.893 176.870 0.018 0.000 1.114 78 L CA -0.425 54.427 54.840 0.021 0.000 0.804 78 L CB 1.169 43.238 42.059 0.017 0.000 1.146 78 L HN 0.527 nan 8.230 nan 0.000 0.451 79 Q N 0.375 120.188 119.800 0.021 0.000 2.496 79 Q HA 0.358 4.697 4.340 -0.001 0.000 0.286 79 Q C -1.318 174.696 176.000 0.023 0.000 1.103 79 Q CA -0.956 54.858 55.803 0.019 0.000 0.813 79 Q CB 1.606 30.354 28.738 0.017 0.000 1.444 79 Q HN 0.433 nan 8.270 nan 0.000 0.443 80 D N 0.394 120.809 120.400 0.025 0.000 2.449 80 D HA 0.109 4.748 4.640 -0.001 0.000 0.236 80 D C -0.392 175.943 176.300 0.058 0.000 1.149 80 D CA 0.205 54.226 54.000 0.035 0.000 0.878 80 D CB 0.665 41.489 40.800 0.040 0.000 1.198 80 D HN 0.034 nan 8.370 nan 0.000 0.446 81 V N 3.600 123.556 119.914 0.069 0.000 2.333 81 V HA 0.062 4.181 4.120 -0.001 0.000 0.274 81 V C 0.411 176.653 176.094 0.246 0.000 1.028 81 V CA -0.827 61.556 62.300 0.139 0.000 0.851 81 V CB 1.089 32.937 31.823 0.042 0.000 1.000 81 V HN 0.320 nan 8.190 nan 0.000 0.456 82 Q N 3.561 123.542 119.800 0.302 0.000 2.330 82 Q HA 0.098 4.437 4.340 -0.001 0.000 0.279 82 Q C 0.362 176.655 176.000 0.488 0.000 1.024 82 Q CA 0.064 56.059 55.803 0.320 0.000 0.900 82 Q CB 0.673 29.524 28.738 0.189 0.000 1.221 82 Q HN 0.727 nan 8.270 nan 0.000 0.396 83 K N 3.578 124.174 120.400 0.327 0.000 2.527 83 K HA 0.044 4.363 4.320 -0.001 0.000 0.278 83 K C -2.180 174.483 176.600 0.105 0.000 0.981 83 K CA -0.994 55.387 56.287 0.156 0.000 1.009 83 K CB 0.033 32.591 32.500 0.097 0.000 0.895 83 K HN 0.216 nan 8.250 nan 0.000 0.493 84 P HA -0.041 nan 4.420 nan 0.000 0.268 84 P C 0.341 177.667 177.300 0.044 0.000 1.208 84 P CA -0.178 62.901 63.100 -0.036 0.000 0.777 84 P CB 0.515 32.189 31.700 -0.044 0.000 0.875 85 E N 1.045 121.317 120.200 0.120 0.000 2.130 85 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 85 E C 0.324 176.788 176.600 -0.226 0.000 0.998 85 E CA 1.546 57.949 56.400 0.006 0.000 0.806 85 E CB 0.099 29.844 29.700 0.076 0.000 0.738 85 E HN 0.457 nan 8.360 nan 0.000 0.459 86 R N -0.522 119.652 120.500 -0.543 0.000 2.854 86 R HA 0.213 4.552 4.340 -0.001 0.000 0.271 86 R C 0.117 175.932 176.300 -0.808 0.000 0.994 86 R CA -0.605 54.996 56.100 -0.830 0.000 0.945 86 R CB 1.184 30.674 30.300 -1.350 0.000 1.194 86 R HN -0.149 nan 8.270 nan 0.000 0.476 87 D N 0.455 120.490 120.400 -0.608 0.000 2.355 87 D HA 0.027 4.667 4.640 -0.001 0.000 0.206 87 D C -0.303 175.687 176.300 -0.518 0.000 1.010 87 D CA 0.962 54.715 54.000 -0.411 0.000 0.875 87 D CB 0.689 41.360 40.800 -0.216 0.000 0.966 87 D HN 0.326 nan 8.370 nan 0.000 0.512 88 E N -0.355 119.383 120.200 -0.771 0.000 2.199 88 E HA 0.207 4.556 4.350 -0.001 0.000 0.269 88 E C -0.284 175.568 176.600 -1.248 0.000 0.899 88 E CA -0.547 55.343 56.400 -0.851 0.000 0.772 88 E CB 1.492 30.945 29.700 -0.412 0.000 1.155 88 E HN 0.115 nan 8.360 nan 0.000 0.408 89 W N 1.458 121.912 121.300 -1.410 0.000 2.991 89 W HA 0.297 4.956 4.660 -0.001 0.000 0.391 89 W C 1.242 177.538 176.519 -0.372 0.000 1.054 89 W CA 0.288 57.189 57.345 -0.740 0.000 1.856 89 W CB 0.695 29.780 29.460 -0.624 0.000 1.132 89 W HN 0.973 nan 8.180 nan 0.000 0.601 90 G N 2.033 110.736 108.800 -0.163 0.000 2.536 90 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.277 90 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.277 90 G C 0.116 175.181 174.900 0.275 0.000 1.155 90 G CA 0.606 45.763 45.100 0.096 0.000 0.960 90 G HN 0.352 nan 8.290 nan 0.000 0.544 91 N N -1.194 117.675 118.700 0.281 0.000 2.741 91 N HA 0.627 5.366 4.740 -0.001 0.000 0.310 91 N C 1.070 176.878 175.510 0.498 0.000 1.295 91 N CA 0.525 53.791 53.050 0.361 0.000 0.893 91 N CB 0.170 38.785 38.487 0.214 0.000 1.247 91 N HN 0.463 nan 8.380 nan 0.000 0.596 92 T N -0.164 114.639 114.554 0.416 0.000 2.746 92 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 92 T C 1.550 176.331 174.700 0.135 0.000 1.039 92 T CA 1.179 63.423 62.100 0.240 0.000 1.142 92 T CB -0.352 68.515 68.868 -0.003 0.000 0.866 92 T HN 0.407 nan 8.240 nan 0.000 0.444 93 L N 1.417 122.679 121.223 0.065 0.000 2.017 93 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 93 L C 2.321 179.259 176.870 0.112 0.000 1.073 93 L CA 1.808 56.668 54.840 0.033 0.000 0.745 93 L CB -0.687 41.375 42.059 0.006 0.000 0.894 93 L HN 0.247 nan 8.230 nan 0.000 0.432 94 E N -0.532 119.762 120.200 0.156 0.000 2.085 94 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 94 E C 2.135 178.869 176.600 0.225 0.000 0.994 94 E CA 1.195 57.697 56.400 0.170 0.000 0.801 94 E CB -0.303 29.497 29.700 0.166 0.000 0.743 94 E HN 0.665 nan 8.360 nan 0.000 0.453 95 A N 0.966 123.974 122.820 0.313 0.000 1.930 95 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 95 A C 2.119 179.859 177.584 0.261 0.000 1.175 95 A CA 1.141 53.357 52.037 0.298 0.000 0.627 95 A CB -0.220 19.093 19.000 0.522 0.000 0.815 95 A HN 0.118 nan 8.150 nan 0.000 0.443 96 M N -0.655 119.125 119.600 0.300 0.000 2.200 96 M HA -0.110 4.370 4.480 -0.001 0.000 0.265 96 M C 2.202 178.631 176.300 0.214 0.000 1.066 96 M CA 1.291 56.775 55.300 0.307 0.000 1.127 96 M CB -1.320 31.405 32.600 0.209 0.000 1.379 96 M HN 0.532 nan 8.290 nan 0.000 0.420 97 Q N -0.275 119.619 119.800 0.156 0.000 2.119 97 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 97 Q C 2.175 178.247 176.000 0.120 0.000 0.972 97 Q CA 1.673 57.548 55.803 0.121 0.000 0.847 97 Q CB -0.190 28.606 28.738 0.098 0.000 0.903 97 Q HN 0.558 nan 8.270 nan 0.000 0.433 98 A N 0.878 123.776 122.820 0.129 0.000 1.933 98 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 98 A C 2.245 179.854 177.584 0.041 0.000 1.175 98 A CA 1.507 53.605 52.037 0.101 0.000 0.628 98 A CB -0.661 18.427 19.000 0.148 0.000 0.814 98 A HN 0.400 nan 8.150 nan 0.000 0.444 99 A N -0.535 122.334 122.820 0.082 0.000 1.930 99 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 99 A C 2.104 179.802 177.584 0.191 0.000 1.175 99 A CA 1.632 53.772 52.037 0.173 0.000 0.627 99 A CB -0.560 18.733 19.000 0.488 0.000 0.815 99 A HN 0.642 nan 8.150 nan 0.000 0.443 100 L N -0.115 121.212 121.223 0.173 0.000 2.046 100 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 100 L C 2.444 179.374 176.870 0.100 0.000 1.077 100 L CA 2.289 57.209 54.840 0.135 0.000 0.747 100 L CB -0.706 41.419 42.059 0.110 0.000 0.896 100 L HN 0.500 nan 8.230 nan 0.000 0.432 101 Q N -1.102 118.749 119.800 0.085 0.000 2.124 101 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 101 Q C 2.218 178.257 176.000 0.065 0.000 0.977 101 Q CA 1.757 57.601 55.803 0.069 0.000 0.850 101 Q CB -0.335 28.444 28.738 0.068 0.000 0.901 101 Q HN 0.489 nan 8.270 nan 0.000 0.429 102 L N 1.043 122.297 121.223 0.051 0.000 2.017 102 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 102 L C 2.026 178.938 176.870 0.070 0.000 1.073 102 L CA 1.763 56.621 54.840 0.030 0.000 0.745 102 L CB -0.221 41.776 42.059 -0.103 0.000 0.894 102 L HN 0.085 nan 8.230 nan 0.000 0.432 103 E N -0.055 120.211 120.200 0.110 0.000 2.150 103 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 103 E C 2.180 178.832 176.600 0.087 0.000 0.985 103 E CA 1.032 57.508 56.400 0.127 0.000 0.814 103 E CB -0.093 29.700 29.700 0.156 0.000 0.752 103 E HN 0.568 nan 8.360 nan 0.000 0.466 104 K N 0.009 120.454 120.400 0.074 0.000 2.097 104 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 104 K C 2.198 178.828 176.600 0.049 0.000 1.050 104 K CA 1.327 57.647 56.287 0.055 0.000 0.938 104 K CB -0.036 32.494 32.500 0.050 0.000 0.718 104 K HN 0.008 nan 8.250 nan 0.000 0.442 105 T N 0.920 115.507 114.554 0.056 0.000 2.777 105 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 105 T C 1.977 176.708 174.700 0.052 0.000 1.040 105 T CA 1.052 63.183 62.100 0.051 0.000 1.141 105 T CB -0.117 68.787 68.868 0.060 0.000 0.868 105 T HN -0.062 nan 8.240 nan 0.000 0.444 106 V N 2.341 122.295 119.914 0.067 0.000 2.343 106 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 106 V C 2.496 178.616 176.094 0.043 0.000 1.051 106 V CA 1.753 64.093 62.300 0.067 0.000 1.036 106 V CB -0.676 31.202 31.823 0.093 0.000 0.654 106 V HN 0.439 nan 8.190 nan 0.000 0.451 107 N N -0.113 118.611 118.700 0.040 0.000 2.188 107 N HA -0.193 4.546 4.740 -0.001 0.000 0.184 107 N C 1.829 177.351 175.510 0.020 0.000 1.018 107 N CA 1.362 54.427 53.050 0.025 0.000 0.858 107 N CB -0.198 38.305 38.487 0.028 0.000 0.989 107 N HN 0.427 nan 8.380 nan 0.000 0.426 108 Q N 0.240 120.054 119.800 0.023 0.000 2.084 108 Q HA 0.088 4.427 4.340 -0.001 0.000 0.202 108 Q C 1.856 177.864 176.000 0.013 0.000 0.978 108 Q CA 1.887 57.700 55.803 0.017 0.000 0.844 108 Q CB -0.725 28.024 28.738 0.018 0.000 0.898 108 Q HN 0.409 nan 8.270 nan 0.000 0.426 109 A N 0.003 122.833 122.820 0.017 0.000 1.902 109 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 109 A C 2.116 179.706 177.584 0.011 0.000 1.181 109 A CA 1.398 53.443 52.037 0.014 0.000 0.623 109 A CB -0.802 18.211 19.000 0.022 0.000 0.818 109 A HN 0.451 nan 8.150 nan 0.000 0.443 110 L N -0.907 120.322 121.223 0.011 0.000 2.191 110 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 110 L C 2.331 179.203 176.870 0.004 0.000 1.103 110 L CA 0.387 55.231 54.840 0.006 0.000 0.769 110 L CB -0.397 41.660 42.059 -0.004 0.000 0.908 110 L HN 0.292 nan 8.230 nan 0.000 0.438 111 L N -0.436 120.789 121.223 0.004 0.000 2.023 111 L HA -0.192 4.147 4.340 -0.001 0.000 0.205 111 L C 2.119 178.990 176.870 0.000 0.000 1.073 111 L CA 1.704 56.545 54.840 0.003 0.000 0.745 111 L CB -0.976 41.085 42.059 0.004 0.000 0.900 111 L HN 0.193 nan 8.230 nan 0.000 0.435 112 D N -0.629 119.771 120.400 -0.001 0.000 2.263 112 D HA -0.097 4.542 4.640 -0.001 0.000 0.208 112 D C 1.243 177.538 176.300 -0.009 0.000 0.971 112 D CA 0.526 54.522 54.000 -0.006 0.000 0.867 112 D CB -0.038 40.758 40.800 -0.007 0.000 0.929 112 D HN 0.094 nan 8.370 nan 0.000 0.492 135 E N 1.136 121.332 120.200 -0.006 0.000 2.333 135 E HA -0.198 4.152 4.350 -0.001 0.000 0.198 135 E C 1.733 178.335 176.600 0.003 0.000 1.007 135 E CA 1.852 58.252 56.400 -0.000 0.000 0.845 135 E CB -0.380 29.321 29.700 0.002 0.000 0.766 135 E HN 0.679 nan 8.360 nan 0.000 0.507 136 E N -1.234 118.967 120.200 0.002 0.000 2.251 136 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 136 E C 2.166 178.776 176.600 0.017 0.000 0.964 136 E CA 0.172 56.581 56.400 0.015 0.000 0.868 136 E CB 0.169 29.884 29.700 0.025 0.000 0.828 136 E HN 0.363 nan 8.360 nan 0.000 0.481 137 Q N 0.386 120.185 119.800 -0.001 0.000 2.119 137 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 137 Q C 2.410 178.423 176.000 0.021 0.000 0.972 137 Q CA 1.591 57.401 55.803 0.011 0.000 0.847 137 Q CB -0.094 28.642 28.738 -0.004 0.000 0.903 137 Q HN 0.391 nan 8.270 nan 0.000 0.433 138 V N -1.780 118.140 119.914 0.011 0.000 2.809 138 V HA -0.094 4.025 4.120 -0.001 0.000 0.256 138 V C 2.179 178.275 176.094 0.004 0.000 1.080 138 V CA 1.609 63.914 62.300 0.009 0.000 1.102 138 V CB -0.461 31.364 31.823 0.004 0.000 0.705 138 V HN 0.111 nan 8.190 nan 0.000 0.475 139 K N 0.460 120.863 120.400 0.005 0.000 2.062 139 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 139 K C 2.553 179.149 176.600 -0.008 0.000 1.051 139 K CA 1.341 57.626 56.287 -0.003 0.000 0.941 139 K CB -0.258 32.245 32.500 0.004 0.000 0.719 139 K HN 0.498 nan 8.250 nan 0.000 0.440 140 S N 0.716 116.426 115.700 0.017 0.000 2.368 140 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 140 S C 1.878 176.495 174.600 0.027 0.000 1.030 140 S CA 1.179 59.400 58.200 0.034 0.000 0.999 140 S CB -0.186 63.056 63.200 0.069 0.000 0.844 140 S HN 0.267 nan 8.310 nan 0.000 0.459 141 I N 0.961 121.549 120.570 0.029 0.000 2.252 141 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 141 I C 2.534 178.646 176.117 -0.007 0.000 1.102 141 I CA 1.266 62.584 61.300 0.029 0.000 1.385 141 I CB -0.292 37.728 38.000 0.034 0.000 1.064 141 I HN 0.239 nan 8.210 nan 0.000 0.414 142 K N 1.229 121.614 120.400 -0.024 0.000 2.063 142 K HA -0.258 4.061 4.320 -0.001 0.000 0.208 142 K C 2.094 178.628 176.600 -0.110 0.000 1.048 142 K CA 1.672 57.931 56.287 -0.046 0.000 0.928 142 K CB -0.378 32.099 32.500 -0.038 0.000 0.713 142 K HN 0.302 nan 8.250 nan 0.000 0.442 143 Q N -0.086 119.616 119.800 -0.162 0.000 2.050 143 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 143 Q C 2.040 177.705 176.000 -0.558 0.000 0.980 143 Q CA 1.790 57.366 55.803 -0.377 0.000 0.840 143 Q CB -0.113 28.430 28.738 -0.325 0.000 0.898 143 Q HN 0.398 nan 8.270 nan 0.000 0.424 144 L N -0.396 120.681 121.223 -0.242 0.000 2.093 144 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 144 L C 2.415 179.276 176.870 -0.015 0.000 1.085 144 L CA 0.985 55.783 54.840 -0.070 0.000 0.755 144 L CB -0.651 41.471 42.059 0.105 0.000 0.904 144 L HN 0.383 nan 8.230 nan 0.000 0.435 145 G N -0.365 108.417 108.800 -0.029 0.000 2.418 145 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 145 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 145 G C 1.120 176.023 174.900 0.004 0.000 1.158 145 G CA 0.769 45.870 45.100 0.002 0.000 0.771 145 G HN 0.276 nan 8.290 nan 0.000 0.545 146 D N -0.052 120.323 120.400 -0.043 0.000 2.104 146 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 146 D C 2.199 178.592 176.300 0.155 0.000 0.994 146 D CA 0.832 54.838 54.000 0.009 0.000 0.830 146 D CB -0.344 40.422 40.800 -0.055 0.000 0.959 146 D HN 0.301 nan 8.370 nan 0.000 0.452 147 Y N 0.808 121.130 120.300 0.037 0.000 2.181 147 Y HA -0.074 4.475 4.550 -0.002 0.000 0.288 147 Y C 2.522 178.371 175.900 -0.086 0.000 1.146 147 Y CA 0.027 58.160 58.100 0.055 0.000 1.164 147 Y CB -0.941 37.550 38.460 0.052 0.000 0.982 147 Y HN 0.032 nan 8.280 nan 0.000 0.515 148 I N -0.862 119.776 120.570 0.112 0.000 2.226 148 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 148 I C 2.196 178.311 176.117 -0.003 0.000 1.100 148 I CA 1.641 62.951 61.300 0.016 0.000 1.374 148 I CB -0.657 37.369 38.000 0.044 0.000 1.057 148 I HN 0.135 nan 8.210 nan 0.000 0.413 149 T N 0.641 115.213 114.554 0.030 0.000 2.720 149 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 149 T C 1.754 176.465 174.700 0.019 0.000 1.037 149 T CA 1.398 63.513 62.100 0.024 0.000 1.144 149 T CB -0.289 68.600 68.868 0.035 0.000 0.864 149 T HN 0.330 nan 8.240 nan 0.000 0.444 150 N N 0.908 119.635 118.700 0.046 0.000 2.270 150 N HA 0.068 4.807 4.740 -0.001 0.000 0.181 150 N C 1.893 177.375 175.510 -0.046 0.000 1.016 150 N CA 0.708 53.791 53.050 0.056 0.000 0.870 150 N CB -0.228 38.375 38.487 0.194 0.000 0.979 150 N HN 0.349 nan 8.380 nan 0.000 0.431 151 L N 1.264 122.362 121.223 -0.208 0.000 2.093 151 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 151 L C 2.250 179.050 176.870 -0.116 0.000 1.085 151 L CA 1.139 55.806 54.840 -0.288 0.000 0.755 151 L CB -0.157 41.646 42.059 -0.426 0.000 0.904 151 L HN 0.055 nan 8.230 nan 0.000 0.435 152 K N -0.241 120.119 120.400 -0.067 0.000 2.097 152 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 152 K C 2.193 178.785 176.600 -0.013 0.000 1.050 152 K CA 1.147 57.418 56.287 -0.028 0.000 0.938 152 K CB -0.139 32.354 32.500 -0.012 0.000 0.718 152 K HN 0.113 nan 8.250 nan 0.000 0.442 153 R N 1.310 121.807 120.500 -0.006 0.000 2.105 153 R HA -0.095 4.244 4.340 -0.001 0.000 0.239 153 R C 1.752 178.058 176.300 0.011 0.000 1.135 153 R CA 1.231 57.335 56.100 0.008 0.000 0.967 153 R CB -0.220 30.091 30.300 0.018 0.000 0.861 153 R HN 0.116 nan 8.270 nan 0.000 0.442 154 L N -0.345 120.883 121.223 0.008 0.000 2.610 154 L HA 0.185 4.524 4.340 -0.001 0.000 0.232 154 L C 1.005 177.886 176.870 0.017 0.000 1.149 154 L CA 0.619 55.473 54.840 0.022 0.000 0.872 154 L CB 0.248 42.328 42.059 0.036 0.000 0.992 154 L HN 0.691 nan 8.230 nan 0.000 0.447 155 G N -0.445 108.358 108.800 0.005 0.000 2.131 155 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.223 155 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.223 155 G C 0.199 175.104 174.900 0.008 0.000 0.990 155 G CA -0.577 44.528 45.100 0.009 0.000 0.671 155 G HN 0.053 nan 8.290 nan 0.000 0.521 156 L N 0.002 121.222 121.223 -0.005 0.000 2.483 156 L HA 0.176 4.516 4.340 -0.001 0.000 0.276 156 L C -0.317 176.558 176.870 0.008 0.000 1.213 156 L CA -0.234 54.606 54.840 0.000 0.000 0.843 156 L CB 0.616 42.657 42.059 -0.029 0.000 1.107 156 L HN -0.026 nan 8.230 nan 0.000 0.487 157 P HA -0.016 nan 4.420 nan 0.000 0.226 157 P C 1.001 178.323 177.300 0.037 0.000 1.161 157 P CA 0.531 63.652 63.100 0.035 0.000 0.804 157 P CB 0.436 32.159 31.700 0.040 0.000 0.829 158 Q N -0.668 119.149 119.800 0.029 0.000 2.119 158 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 158 Q C 1.033 177.052 176.000 0.030 0.000 0.972 158 Q CA 0.829 56.649 55.803 0.028 0.000 0.847 158 Q CB -0.742 28.009 28.738 0.021 0.000 0.903 158 Q HN 0.121 nan 8.270 nan 0.000 0.433 159 N N 0.533 119.252 118.700 0.031 0.000 2.482 159 N HA 0.078 4.817 4.740 -0.001 0.000 0.242 159 N C 0.566 176.107 175.510 0.051 0.000 1.100 159 N CA 0.129 53.201 53.050 0.036 0.000 0.946 159 N CB 0.884 39.391 38.487 0.032 0.000 1.227 159 N HN 0.266 nan 8.380 nan 0.000 0.508 160 G N 3.118 111.950 108.800 0.053 0.000 2.432 160 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 160 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 160 G C 1.321 176.279 174.900 0.096 0.000 1.135 160 G CA 0.313 45.456 45.100 0.072 0.000 0.767 160 G HN 0.588 nan 8.290 nan 0.000 0.550 161 M N 0.942 120.584 119.600 0.071 0.000 2.175 161 M HA 0.063 4.542 4.480 -0.001 0.000 0.264 161 M C 2.562 178.955 176.300 0.155 0.000 1.063 161 M CA 1.711 57.065 55.300 0.090 0.000 1.119 161 M CB -0.215 32.412 32.600 0.045 0.000 1.377 161 M HN 0.216 nan 8.290 nan 0.000 0.415 162 G N -0.200 108.669 108.800 0.114 0.000 2.418 162 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 162 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 162 G C 1.317 176.306 174.900 0.148 0.000 1.158 162 G CA 1.018 46.188 45.100 0.116 0.000 0.771 162 G HN 0.615 nan 8.290 nan 0.000 0.545 163 E N -0.779 119.501 120.200 0.134 0.000 2.072 163 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 163 E C 2.024 178.739 176.600 0.191 0.000 0.985 163 E CA 0.728 57.212 56.400 0.141 0.000 0.801 163 E CB -0.258 29.515 29.700 0.122 0.000 0.750 163 E HN 0.554 nan 8.360 nan 0.000 0.452 164 Y N 1.022 121.366 120.300 0.073 0.000 2.145 164 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 164 Y C 1.931 177.860 175.900 0.048 0.000 1.145 164 Y CA 1.623 59.753 58.100 0.050 0.000 1.148 164 Y CB -0.168 38.313 38.460 0.036 0.000 0.981 164 Y HN 0.016 nan 8.280 nan 0.000 0.507 165 L N -1.154 120.204 121.223 0.225 0.000 2.083 165 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 165 L C 2.324 179.240 176.870 0.078 0.000 1.083 165 L CA 1.427 56.363 54.840 0.160 0.000 0.752 165 L CB -0.696 41.514 42.059 0.252 0.000 0.899 165 L HN 0.309 nan 8.230 nan 0.000 0.433 166 F N 1.353 121.271 119.950 -0.054 0.000 2.134 166 F HA -0.283 4.244 4.527 -0.001 0.000 0.299 166 F C 2.185 177.848 175.800 -0.228 0.000 1.097 166 F CA 2.096 60.019 58.000 -0.128 0.000 1.264 166 F CB -0.189 38.727 39.000 -0.139 0.000 1.001 166 F HN 0.161 nan 8.300 nan 0.000 0.479 167 D N -0.403 119.891 120.400 -0.177 0.000 2.144 167 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 167 D C 2.025 178.071 176.300 -0.422 0.000 0.984 167 D CA 1.194 54.998 54.000 -0.327 0.000 0.834 167 D CB 0.066 40.730 40.800 -0.226 0.000 0.955 167 D HN 0.049 nan 8.370 nan 0.000 0.465 168 K N -0.376 119.752 120.400 -0.452 0.000 2.044 168 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 168 K C 2.106 178.420 176.600 -0.477 0.000 1.049 168 K CA 1.019 57.008 56.287 -0.497 0.000 0.945 168 K CB -0.492 31.636 32.500 -0.620 0.000 0.724 168 K HN 0.430 nan 8.250 nan 0.000 0.440 169 H N -0.172 118.727 119.070 -0.286 0.000 2.465 169 H HA 0.117 4.672 4.556 -0.002 0.000 0.289 169 H C 1.451 176.587 175.328 -0.320 0.000 1.022 169 H CA 1.095 56.999 56.048 -0.240 0.000 1.340 169 H CB 0.629 30.298 29.762 -0.155 0.000 1.437 169 H HN 0.117 nan 8.280 nan 0.000 0.539 170 T N 0.440 114.730 114.554 -0.440 0.000 3.045 170 T HA 0.032 4.382 4.350 -0.001 0.000 0.239 170 T C 1.946 176.242 174.700 -0.674 0.000 1.008 170 T CA 0.281 62.014 62.100 -0.612 0.000 1.143 170 T CB 0.325 68.547 68.868 -1.077 0.000 0.894 170 T HN 0.064 nan 8.240 nan 0.000 0.451 171 M N 1.290 120.390 119.600 -0.833 0.000 2.558 171 M HA 0.277 4.756 4.480 -0.001 0.000 0.255 171 M C 2.141 178.208 176.300 -0.388 0.000 1.113 171 M CA 0.460 55.369 55.300 -0.652 0.000 1.097 171 M CB -1.159 31.037 32.600 -0.672 0.000 1.426 171 M HN 0.273 nan 8.290 nan 0.000 0.488 172 G N 0.863 109.457 108.800 -0.345 0.000 3.181 172 G HA2 0.362 4.321 3.960 -0.001 0.000 0.219 172 G HA3 0.362 4.321 3.960 -0.001 0.000 0.219 172 G C 0.488 175.281 174.900 -0.180 0.000 1.182 172 G CA 0.866 45.821 45.100 -0.241 0.000 0.791 172 G HN 0.622 nan 8.290 nan 0.000 0.537 173 E N 0.000 120.090 120.200 -0.184 0.000 2.725 173 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 173 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 173 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440