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 1usl_1_E DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.964 174.900 0.107 0.000 0.946 3 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 4 M N 1.667 121.466 119.600 0.331 0.000 2.264 4 M HA 0.470 4.950 4.480 0.001 0.000 0.352 4 M C 0.495 176.824 176.300 0.049 0.000 1.173 4 M CA -0.885 54.489 55.300 0.123 0.000 1.075 4 M CB 1.771 34.373 32.600 0.002 0.000 1.621 4 M HN 0.633 nan 8.290 nan 0.000 0.457 5 R N 1.707 122.192 120.500 -0.025 0.000 2.347 5 R HA 0.504 4.844 4.340 0.001 0.000 0.304 5 R C -1.479 174.723 176.300 -0.163 0.000 1.072 5 R CA -0.125 55.901 56.100 -0.123 0.000 0.980 5 R CB 0.500 30.711 30.300 -0.148 0.000 0.986 5 R HN 0.544 nan 8.270 nan 0.000 0.448 6 V N 6.288 126.072 119.914 -0.217 0.000 2.482 6 V HA 0.247 4.368 4.120 0.001 0.000 0.295 6 V C -1.126 174.865 176.094 -0.172 0.000 1.026 6 V CA -0.835 61.396 62.300 -0.114 0.000 0.856 6 V CB 1.266 33.073 31.823 -0.027 0.000 1.001 6 V HN 0.674 nan 8.190 nan 0.000 0.424 7 Y N 5.231 125.568 120.300 0.061 0.000 2.336 7 Y HA 0.633 5.183 4.550 0.001 0.000 0.335 7 Y C -0.017 175.917 175.900 0.058 0.000 1.046 7 Y CA -0.370 57.765 58.100 0.057 0.000 1.198 7 Y CB 1.110 39.604 38.460 0.058 0.000 1.182 7 Y HN 0.457 nan 8.280 nan 0.000 0.502 8 L N 2.894 124.222 121.223 0.176 0.000 2.346 8 L HA 0.855 5.196 4.340 0.001 0.000 0.274 8 L C 0.271 177.207 176.870 0.110 0.000 1.007 8 L CA -0.380 54.525 54.840 0.108 0.000 0.818 8 L CB 2.150 44.237 42.059 0.048 0.000 1.284 8 L HN 0.756 nan 8.230 nan 0.000 0.424 9 G N 1.087 109.942 108.800 0.092 0.000 2.620 9 G HA2 0.878 4.839 3.960 0.001 0.000 0.301 9 G HA3 0.878 4.839 3.960 0.001 0.000 0.301 9 G C -1.852 173.073 174.900 0.043 0.000 1.347 9 G CA -0.384 44.779 45.100 0.106 0.000 0.971 9 G HN 0.823 nan 8.290 nan 0.000 0.488 10 A N 1.585 124.369 122.820 -0.060 0.000 2.577 10 A HA 0.675 4.995 4.320 0.001 0.000 0.297 10 A C -0.707 176.729 177.584 -0.246 0.000 1.060 10 A CA -0.563 51.429 52.037 -0.075 0.000 0.697 10 A CB 1.506 20.473 19.000 -0.056 0.000 1.281 10 A HN 0.944 nan 8.150 nan 0.000 0.402 11 D N 0.653 121.020 120.400 -0.055 0.000 2.478 11 D HA 0.126 4.767 4.640 0.001 0.000 0.274 11 D C 1.469 177.697 176.300 -0.120 0.000 1.234 11 D CA 0.359 54.322 54.000 -0.062 0.000 1.069 11 D CB -0.173 40.675 40.800 0.080 0.000 1.113 11 D HN 0.757 nan 8.370 nan 0.000 0.571 12 H N -1.210 117.837 119.070 -0.038 0.000 2.394 12 H HA -0.150 4.406 4.556 0.001 0.000 0.297 12 H C 1.545 176.971 175.328 0.165 0.000 1.113 12 H CA 1.812 57.799 56.048 -0.101 0.000 1.277 12 H CB -0.753 28.758 29.762 -0.419 0.000 1.370 12 H HN 0.449 nan 8.280 nan 0.000 0.506 13 A N 1.039 123.690 122.820 -0.281 0.000 2.014 13 A HA 0.072 4.392 4.320 0.001 0.000 0.218 13 A C 2.637 180.239 177.584 0.030 0.000 1.163 13 A CA 1.150 53.165 52.037 -0.037 0.000 0.652 13 A CB -0.694 18.209 19.000 -0.160 0.000 0.808 13 A HN 0.609 nan 8.150 nan 0.000 0.449 14 G N -2.890 105.912 108.800 0.002 0.000 3.159 14 G HA2 0.159 4.119 3.960 0.001 0.000 0.232 14 G HA3 0.159 4.119 3.960 0.001 0.000 0.232 14 G C 1.048 175.982 174.900 0.056 0.000 1.116 14 G CA 0.545 45.656 45.100 0.019 0.000 0.767 14 G HN 0.469 nan 8.290 nan 0.000 0.547 15 Y N 1.552 121.864 120.300 0.019 0.000 2.145 15 Y HA -0.124 4.426 4.550 0.001 0.000 0.286 15 Y C 2.532 178.456 175.900 0.041 0.000 1.145 15 Y CA 1.985 60.104 58.100 0.032 0.000 1.148 15 Y CB 0.267 38.806 38.460 0.132 0.000 0.981 15 Y HN 0.167 nan 8.280 nan 0.000 0.507 16 E N 0.014 120.238 120.200 0.040 0.000 2.072 16 E HA -0.178 4.173 4.350 0.001 0.000 0.191 16 E C 2.188 178.717 176.600 -0.119 0.000 0.985 16 E CA 1.136 57.489 56.400 -0.077 0.000 0.801 16 E CB -0.608 29.117 29.700 0.042 0.000 0.750 16 E HN 0.483 nan 8.360 nan 0.000 0.452 17 L N 1.754 122.940 121.223 -0.062 0.000 2.093 17 L HA -0.136 4.204 4.340 0.001 0.000 0.208 17 L C 2.320 179.136 176.870 -0.089 0.000 1.085 17 L CA 1.810 56.615 54.840 -0.058 0.000 0.755 17 L CB -0.408 41.636 42.059 -0.024 0.000 0.904 17 L HN -0.042 nan 8.230 nan 0.000 0.435 18 K N -1.263 119.064 120.400 -0.123 0.000 2.063 18 K HA -0.212 4.108 4.320 0.001 0.000 0.208 18 K C 2.063 178.568 176.600 -0.159 0.000 1.048 18 K CA 1.537 57.746 56.287 -0.130 0.000 0.928 18 K CB -0.081 32.331 32.500 -0.146 0.000 0.713 18 K HN 0.385 nan 8.250 nan 0.000 0.442 19 Q N 0.421 120.064 119.800 -0.262 0.000 2.084 19 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 19 Q C 2.145 178.081 176.000 -0.108 0.000 0.978 19 Q CA 1.340 57.009 55.803 -0.223 0.000 0.844 19 Q CB -0.132 28.416 28.738 -0.316 0.000 0.898 19 Q HN 0.391 nan 8.270 nan 0.000 0.426 20 R N 0.118 120.565 120.500 -0.089 0.000 2.092 20 R HA -0.004 4.336 4.340 0.001 0.000 0.231 20 R C 2.359 178.661 176.300 0.003 0.000 1.119 20 R CA 0.828 56.906 56.100 -0.037 0.000 0.970 20 R CB -0.336 29.938 30.300 -0.043 0.000 0.864 20 R HN 0.283 nan 8.270 nan 0.000 0.440 21 I N 0.662 121.224 120.570 -0.013 0.000 2.353 21 I HA -0.225 3.945 4.170 0.001 0.000 0.248 21 I C 2.286 178.439 176.117 0.061 0.000 1.119 21 I CA 1.067 62.387 61.300 0.032 0.000 1.417 21 I CB -0.150 37.849 38.000 -0.003 0.000 1.078 21 I HN 0.066 nan 8.210 nan 0.000 0.421 22 I N 0.606 121.183 120.570 0.011 0.000 2.226 22 I HA -0.288 3.883 4.170 0.001 0.000 0.245 22 I C 2.597 178.728 176.117 0.024 0.000 1.100 22 I CA 1.344 62.649 61.300 0.009 0.000 1.374 22 I CB -0.222 37.766 38.000 -0.021 0.000 1.057 22 I HN 0.209 nan 8.210 nan 0.000 0.413 23 E N 0.500 120.716 120.200 0.025 0.000 2.077 23 E HA -0.304 4.047 4.350 0.001 0.000 0.193 23 E C 2.076 178.709 176.600 0.057 0.000 0.989 23 E CA 1.658 58.076 56.400 0.030 0.000 0.800 23 E CB -0.226 29.488 29.700 0.024 0.000 0.746 23 E HN 0.538 nan 8.360 nan 0.000 0.452 24 H N -0.434 118.636 119.070 -0.001 0.000 2.357 24 H HA 0.042 4.598 4.556 0.001 0.000 0.301 24 H C 1.891 177.245 175.328 0.044 0.000 1.082 24 H CA 1.836 57.892 56.048 0.014 0.000 1.342 24 H CB -0.138 29.629 29.762 0.007 0.000 1.389 24 H HN 0.193 nan 8.280 nan 0.000 0.511 25 L N 0.072 121.327 121.223 0.054 0.000 2.093 25 L HA -0.134 4.207 4.340 0.001 0.000 0.208 25 L C 2.508 179.398 176.870 0.033 0.000 1.085 25 L CA 1.309 56.188 54.840 0.066 0.000 0.755 25 L CB -0.291 41.818 42.059 0.083 0.000 0.904 25 L HN 0.257 nan 8.230 nan 0.000 0.435 26 K N -0.248 120.153 120.400 0.001 0.000 2.032 26 K HA -0.229 4.091 4.320 0.001 0.000 0.209 26 K C 2.150 178.714 176.600 -0.060 0.000 1.048 26 K CA 1.505 57.778 56.287 -0.022 0.000 0.927 26 K CB -0.127 32.363 32.500 -0.016 0.000 0.712 26 K HN 0.388 nan 8.250 nan 0.000 0.441 27 Q N -0.316 119.434 119.800 -0.083 0.000 2.167 27 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 27 Q C 1.480 177.392 176.000 -0.147 0.000 0.970 27 Q CA 1.642 57.382 55.803 -0.105 0.000 0.855 27 Q CB 0.112 28.789 28.738 -0.101 0.000 0.911 27 Q HN 0.420 nan 8.270 nan 0.000 0.438 28 T N -3.802 110.636 114.554 -0.193 0.000 3.206 28 T HA 0.380 4.731 4.350 0.001 0.000 0.253 28 T C 1.026 175.543 174.700 -0.305 0.000 1.042 28 T CA 0.278 62.260 62.100 -0.197 0.000 0.931 28 T CB 0.719 69.474 68.868 -0.188 0.000 1.029 28 T HN 0.371 nan 8.240 nan 0.000 0.564 29 G N 1.289 109.924 108.800 -0.276 0.000 2.131 29 G HA2 -0.183 3.778 3.960 0.001 0.000 0.223 29 G HA3 -0.183 3.778 3.960 0.001 0.000 0.223 29 G C -0.087 174.555 174.900 -0.431 0.000 0.990 29 G CA -0.174 44.725 45.100 -0.334 0.000 0.671 29 G HN 0.685 nan 8.290 nan 0.000 0.521 30 H N -0.250 118.779 119.070 -0.070 0.000 2.585 30 H HA 0.616 5.173 4.556 0.001 0.000 0.338 30 H C -0.144 175.146 175.328 -0.063 0.000 1.295 30 H CA -0.398 55.613 56.048 -0.062 0.000 1.356 30 H CB 1.412 31.141 29.762 -0.056 0.000 1.736 30 H HN 0.283 nan 8.280 nan 0.000 0.629 31 E N 2.441 122.682 120.200 0.069 0.000 2.489 31 E HA 0.227 4.577 4.350 0.001 0.000 0.232 31 E C -2.648 173.917 176.600 -0.058 0.000 0.990 31 E CA -2.056 54.334 56.400 -0.015 0.000 0.768 31 E CB 0.870 30.543 29.700 -0.044 0.000 1.270 31 E HN 0.286 nan 8.360 nan 0.000 0.423 32 P HA 0.154 nan 4.420 nan 0.000 0.276 32 P C -0.411 176.842 177.300 -0.079 0.000 1.230 32 P CA 0.062 63.130 63.100 -0.055 0.000 0.776 32 P CB 1.003 32.696 31.700 -0.012 0.000 0.888 33 I N 2.624 123.123 120.570 -0.118 0.000 2.410 33 I HA 0.209 4.380 4.170 0.001 0.000 0.286 33 I C 0.292 176.437 176.117 0.046 0.000 1.009 33 I CA -0.672 60.590 61.300 -0.063 0.000 1.111 33 I CB 1.603 39.500 38.000 -0.172 0.000 1.262 33 I HN 0.173 nan 8.210 nan 0.000 0.443 34 D N 5.371 125.806 120.400 0.059 0.000 2.325 34 D HA 0.146 4.786 4.640 0.001 0.000 0.251 34 D C 0.457 176.832 176.300 0.124 0.000 1.196 34 D CA -0.188 53.858 54.000 0.076 0.000 0.866 34 D CB 1.257 42.087 40.800 0.049 0.000 1.101 34 D HN 0.554 nan 8.370 nan 0.000 0.476 35 C N 3.106 122.498 119.300 0.153 0.000 2.697 35 C HA 0.549 5.009 4.460 0.001 0.000 0.267 35 C C 1.154 176.282 174.990 0.230 0.000 1.278 35 C CA 0.322 59.455 59.018 0.191 0.000 1.708 35 C CB -1.252 26.614 27.740 0.209 0.000 1.860 35 C HN 0.844 nan 8.230 nan 0.000 0.589 36 G N 0.202 109.082 108.800 0.133 0.000 2.515 36 G HA2 0.379 4.340 3.960 0.001 0.000 0.686 36 G HA3 0.379 4.340 3.960 0.001 0.000 0.686 36 G C -0.564 174.052 174.900 -0.474 0.000 1.274 36 G CA -0.502 44.610 45.100 0.020 0.000 0.874 36 G HN 0.743 nan 8.290 nan 0.000 0.631 37 A N -0.146 122.080 122.820 -0.991 0.000 2.425 37 A HA 0.655 4.975 4.320 0.001 0.000 0.249 37 A C 1.545 179.127 177.584 -0.003 0.000 1.084 37 A CA 0.234 51.925 52.037 -0.577 0.000 0.781 37 A CB 0.337 18.986 19.000 -0.585 0.000 1.019 37 A HN 1.294 nan 8.150 nan 0.000 0.490 38 L N 0.920 122.191 121.223 0.079 0.000 2.509 38 L HA 0.151 4.491 4.340 0.001 0.000 0.222 38 L C 1.301 178.296 176.870 0.208 0.000 1.123 38 L CA 0.685 55.627 54.840 0.170 0.000 0.856 38 L CB -0.332 41.799 42.059 0.120 0.000 0.985 38 L HN 0.886 nan 8.230 nan 0.000 0.456 39 R N -1.537 118.962 120.500 -0.002 0.000 2.739 39 R HA 0.178 4.519 4.340 0.001 0.000 0.271 39 R C -1.409 174.499 176.300 -0.654 0.000 1.010 39 R CA -0.741 55.207 56.100 -0.253 0.000 0.897 39 R CB 1.010 31.273 30.300 -0.061 0.000 1.236 39 R HN -0.180 nan 8.270 nan 0.000 0.466 40 Y N 2.149 121.882 120.300 -0.946 0.000 2.496 40 Y HA 0.183 4.734 4.550 0.001 0.000 0.334 40 Y C -0.829 174.902 175.900 -0.282 0.000 1.080 40 Y CA 0.674 58.359 58.100 -0.692 0.000 1.355 40 Y CB 0.730 38.922 38.460 -0.446 0.000 1.193 40 Y HN 0.619 nan 8.280 nan 0.000 0.523 41 D N 5.149 125.169 120.400 -0.634 0.000 2.476 41 D HA 0.301 4.941 4.640 0.001 0.000 0.251 41 D C 0.365 176.281 176.300 -0.640 0.000 1.291 41 D CA -0.001 53.730 54.000 -0.447 0.000 0.939 41 D CB 1.407 42.095 40.800 -0.187 0.000 1.221 41 D HN 0.701 nan 8.370 nan 0.000 0.567 42 A N 3.400 125.771 122.820 -0.748 0.000 2.076 42 A HA -0.143 4.178 4.320 0.001 0.000 0.220 42 A C 1.211 178.303 177.584 -0.820 0.000 1.160 42 A CA 1.252 52.824 52.037 -0.775 0.000 0.653 42 A CB 0.049 18.875 19.000 -0.291 0.000 0.801 42 A HN 0.536 nan 8.150 nan 0.000 0.455 43 D N -0.024 120.119 120.400 -0.428 0.000 2.369 43 D HA 0.053 4.693 4.640 0.001 0.000 0.211 43 D C -0.124 176.120 176.300 -0.094 0.000 1.077 43 D CA 0.149 53.997 54.000 -0.254 0.000 0.842 43 D CB -0.053 40.663 40.800 -0.139 0.000 0.947 43 D HN 0.663 nan 8.370 nan 0.000 0.509 44 D N 0.430 120.826 120.400 -0.007 0.000 2.371 44 D HA 0.079 4.720 4.640 0.001 0.000 0.242 44 D C -0.147 176.308 176.300 0.257 0.000 1.218 44 D CA -0.022 54.069 54.000 0.153 0.000 0.945 44 D CB 0.876 41.812 40.800 0.226 0.000 1.137 44 D HN -0.282 nan 8.370 nan 0.000 0.464 45 D N -0.217 120.280 120.400 0.162 0.000 2.408 45 D HA 0.077 4.718 4.640 0.001 0.000 0.243 45 D C 0.501 176.814 176.300 0.021 0.000 1.075 45 D CA -0.488 53.529 54.000 0.028 0.000 0.832 45 D CB 0.945 41.672 40.800 -0.122 0.000 1.162 45 D HN 0.548 nan 8.370 nan 0.000 0.515 46 Y N 1.939 122.319 120.300 0.133 0.000 2.274 46 Y HA 0.045 4.596 4.550 0.001 0.000 0.290 46 Y C -1.144 174.811 175.900 0.091 0.000 1.145 46 Y CA 0.657 58.869 58.100 0.188 0.000 1.203 46 Y CB -1.938 36.580 38.460 0.097 0.000 0.984 46 Y HN 0.246 nan 8.280 nan 0.000 0.533 47 P HA -0.233 nan 4.420 nan 0.000 0.216 47 P C 1.757 178.994 177.300 -0.105 0.000 1.153 47 P CA 2.780 65.779 63.100 -0.170 0.000 0.858 47 P CB -0.202 31.309 31.700 -0.316 0.000 0.789 48 A N -1.560 121.101 122.820 -0.266 0.000 1.933 48 A HA -0.169 4.152 4.320 0.001 0.000 0.218 48 A C 1.985 179.422 177.584 -0.245 0.000 1.175 48 A CA 1.408 53.257 52.037 -0.312 0.000 0.628 48 A CB -1.775 16.941 19.000 -0.472 0.000 0.814 48 A HN 0.141 nan 8.150 nan 0.000 0.444 49 F N -0.536 119.439 119.950 0.042 0.000 2.206 49 F HA -0.184 4.344 4.527 0.001 0.000 0.298 49 F C 2.617 178.457 175.800 0.066 0.000 1.090 49 F CA 0.959 58.996 58.000 0.061 0.000 1.323 49 F CB -0.633 38.415 39.000 0.081 0.000 1.028 49 F HN 0.231 nan 8.300 nan 0.000 0.492 50 C N 0.278 119.730 119.300 0.254 0.000 2.457 50 C HA -0.069 4.391 4.460 0.001 0.000 0.278 50 C C 2.728 177.780 174.990 0.103 0.000 1.309 50 C CA 0.332 59.456 59.018 0.177 0.000 1.735 50 C CB -1.035 26.827 27.740 0.202 0.000 1.992 50 C HN 0.423 nan 8.230 nan 0.000 0.493 51 I N 1.657 122.267 120.570 0.067 0.000 2.226 51 I HA -0.197 3.973 4.170 0.001 0.000 0.245 51 I C 2.769 178.894 176.117 0.012 0.000 1.100 51 I CA 1.539 62.853 61.300 0.024 0.000 1.374 51 I CB -0.507 37.488 38.000 -0.008 0.000 1.057 51 I HN 0.276 nan 8.210 nan 0.000 0.413 52 A N 0.783 123.618 122.820 0.026 0.000 1.858 52 A HA -0.193 4.127 4.320 0.001 0.000 0.216 52 A C 2.556 180.146 177.584 0.010 0.000 1.190 52 A CA 1.986 54.037 52.037 0.022 0.000 0.617 52 A CB -0.972 18.069 19.000 0.068 0.000 0.827 52 A HN 0.419 nan 8.150 nan 0.000 0.443 53 A N -0.254 122.606 122.820 0.067 0.000 1.877 53 A HA 0.138 4.458 4.320 0.001 0.000 0.216 53 A C 2.520 180.105 177.584 0.001 0.000 1.186 53 A CA 2.296 54.375 52.037 0.069 0.000 0.620 53 A CB -1.049 18.031 19.000 0.132 0.000 0.822 53 A HN 1.085 nan 8.150 nan 0.000 0.443 54 A N -1.230 121.598 122.820 0.014 0.000 1.898 54 A HA -0.050 4.270 4.320 0.001 0.000 0.216 54 A C 2.309 179.864 177.584 -0.048 0.000 1.181 54 A CA 2.220 54.257 52.037 0.000 0.000 0.620 54 A CB -1.243 17.768 19.000 0.019 0.000 0.819 54 A HN 0.422 nan 8.150 nan 0.000 0.442 55 T N -0.252 114.265 114.554 -0.061 0.000 2.708 55 T HA -0.142 4.208 4.350 0.001 0.000 0.266 55 T C 2.076 176.682 174.700 -0.156 0.000 1.037 55 T CA 1.651 63.702 62.100 -0.082 0.000 1.146 55 T CB -0.230 68.600 68.868 -0.063 0.000 0.865 55 T HN 0.504 nan 8.240 nan 0.000 0.435 56 R N 0.414 120.753 120.500 -0.267 0.000 2.092 56 R HA -0.030 4.310 4.340 0.001 0.000 0.231 56 R C 2.761 178.680 176.300 -0.635 0.000 1.119 56 R CA 1.470 57.255 56.100 -0.526 0.000 0.970 56 R CB -0.581 29.223 30.300 -0.827 0.000 0.864 56 R HN 0.307 nan 8.270 nan 0.000 0.440 57 T N 0.691 114.975 114.554 -0.450 0.000 2.708 57 T HA -0.103 4.248 4.350 0.001 0.000 0.266 57 T C 1.965 176.638 174.700 -0.044 0.000 1.037 57 T CA 1.378 63.411 62.100 -0.111 0.000 1.146 57 T CB -0.148 68.755 68.868 0.059 0.000 0.865 57 T HN -0.001 nan 8.240 nan 0.000 0.435 58 V N 1.573 121.451 119.914 -0.061 0.000 2.515 58 V HA -0.075 4.046 4.120 0.001 0.000 0.250 58 V C 2.712 178.784 176.094 -0.037 0.000 1.058 58 V CA 1.501 63.780 62.300 -0.035 0.000 1.064 58 V CB -0.991 30.812 31.823 -0.034 0.000 0.675 58 V HN 0.522 nan 8.190 nan 0.000 0.461 59 A N -0.789 121.992 122.820 -0.066 0.000 2.206 59 A HA -0.038 4.282 4.320 0.001 0.000 0.211 59 A C 1.140 178.713 177.584 -0.019 0.000 1.158 59 A CA 0.990 52.998 52.037 -0.049 0.000 0.761 59 A CB -0.175 18.782 19.000 -0.071 0.000 0.801 59 A HN 0.483 nan 8.150 nan 0.000 0.473 60 D N -0.051 120.350 120.400 0.001 0.000 2.502 60 D HA 0.327 4.967 4.640 0.001 0.000 0.301 60 D C -3.028 173.320 176.300 0.081 0.000 1.202 60 D CA -2.338 51.706 54.000 0.073 0.000 0.878 60 D CB 0.694 41.603 40.800 0.182 0.000 1.062 60 D HN -0.009 nan 8.370 nan 0.000 0.499 61 P HA 0.221 nan 4.420 nan 0.000 0.262 61 P C 1.000 178.328 177.300 0.046 0.000 1.182 61 P CA 0.670 63.792 63.100 0.037 0.000 0.761 61 P CB 0.872 32.587 31.700 0.025 0.000 0.795 62 G N 1.581 110.403 108.800 0.037 0.000 2.213 62 G HA2 -0.223 3.738 3.960 0.001 0.000 0.236 62 G HA3 -0.223 3.738 3.960 0.001 0.000 0.236 62 G C 0.374 175.295 174.900 0.035 0.000 0.991 62 G CA 0.254 45.373 45.100 0.033 0.000 0.629 62 G HN 0.822 nan 8.290 nan 0.000 0.517 63 S N -0.059 115.686 115.700 0.075 0.000 2.669 63 S HA 0.871 5.341 4.470 0.001 0.000 0.270 63 S C 0.173 174.830 174.600 0.096 0.000 1.225 63 S CA -0.513 57.749 58.200 0.104 0.000 0.991 63 S CB 2.124 65.483 63.200 0.264 0.000 0.987 63 S HN 0.718 nan 8.310 nan 0.000 0.552 64 L N -0.224 121.060 121.223 0.102 0.000 2.257 64 L HA 0.879 5.219 4.340 0.001 0.000 0.257 64 L C 0.371 177.403 176.870 0.269 0.000 1.033 64 L CA -0.946 53.979 54.840 0.142 0.000 0.835 64 L CB 2.227 44.269 42.059 -0.028 0.000 1.398 64 L HN 0.955 nan 8.230 nan 0.000 0.429 65 G N 0.343 109.347 108.800 0.340 0.000 2.696 65 G HA2 0.750 4.710 3.960 0.001 0.000 0.295 65 G HA3 0.750 4.710 3.960 0.001 0.000 0.295 65 G C -1.708 173.301 174.900 0.182 0.000 1.398 65 G CA -0.348 44.913 45.100 0.269 0.000 0.920 65 G HN 0.361 nan 8.290 nan 0.000 0.492 66 I N 1.021 121.650 120.570 0.098 0.000 2.499 66 I HA 0.445 4.615 4.170 0.001 0.000 0.288 66 I C -0.193 175.923 176.117 -0.002 0.000 1.048 66 I CA -1.267 60.017 61.300 -0.027 0.000 1.062 66 I CB 2.335 40.314 38.000 -0.034 0.000 1.238 66 I HN 0.432 nan 8.210 nan 0.000 0.426 67 V N 5.019 124.914 119.914 -0.031 0.000 2.513 67 V HA 0.650 4.770 4.120 0.001 0.000 0.299 67 V C -0.870 175.205 176.094 -0.032 0.000 1.035 67 V CA -0.600 61.700 62.300 -0.001 0.000 0.889 67 V CB 1.910 33.748 31.823 0.025 0.000 0.988 67 V HN 0.431 nan 8.190 nan 0.000 0.440 68 L N 4.663 125.872 121.223 -0.022 0.000 2.362 68 L HA 0.984 5.324 4.340 0.001 0.000 0.275 68 L C 0.546 177.387 176.870 -0.048 0.000 0.998 68 L CA 0.329 55.148 54.840 -0.036 0.000 0.820 68 L CB 1.109 43.149 42.059 -0.031 0.000 1.270 68 L HN 1.083 nan 8.230 nan 0.000 0.415 69 G N 0.786 109.545 108.800 -0.069 0.000 3.058 69 G HA2 0.517 4.478 3.960 0.001 0.000 0.282 69 G HA3 0.517 4.478 3.960 0.001 0.000 0.282 69 G C 0.493 175.348 174.900 -0.075 0.000 1.248 69 G CA 0.194 45.232 45.100 -0.104 0.000 0.822 69 G HN 0.625 nan 8.290 nan 0.000 0.579 70 G N -0.150 108.597 108.800 -0.088 0.000 2.424 70 G HA2 0.047 4.007 3.960 0.001 0.000 0.214 70 G HA3 0.047 4.007 3.960 0.001 0.000 0.214 70 G C 1.973 176.837 174.900 -0.060 0.000 1.202 70 G CA 2.422 47.490 45.100 -0.052 0.000 0.793 70 G HN 1.334 nan 8.290 nan 0.000 0.534 71 S N -1.160 114.491 115.700 -0.081 0.000 2.492 71 S HA 0.372 4.842 4.470 0.001 0.000 0.218 71 S C 1.979 176.539 174.600 -0.067 0.000 1.016 71 S CA 1.043 59.195 58.200 -0.080 0.000 0.916 71 S CB 0.263 63.410 63.200 -0.088 0.000 0.791 71 S HN 1.641 nan 8.310 nan 0.000 0.513 72 G N 1.876 110.617 108.800 -0.098 0.000 2.225 72 G HA2 -0.317 3.643 3.960 0.001 0.000 0.254 72 G HA3 -0.317 3.643 3.960 0.001 0.000 0.254 72 G C 0.952 175.782 174.900 -0.117 0.000 0.988 72 G CA 0.431 45.474 45.100 -0.095 0.000 0.625 72 G HN 0.462 nan 8.290 nan 0.000 0.527 73 N N 0.966 119.592 118.700 -0.124 0.000 2.207 73 N HA -0.035 4.705 4.740 0.001 0.000 0.182 73 N C 2.423 177.848 175.510 -0.141 0.000 1.020 73 N CA 1.784 54.772 53.050 -0.103 0.000 0.858 73 N CB -0.791 37.649 38.487 -0.079 0.000 0.991 73 N HN 0.519 nan 8.380 nan 0.000 0.427 74 G N 1.017 109.660 108.800 -0.262 0.000 2.442 74 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 74 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 74 G C 1.513 176.182 174.900 -0.384 0.000 1.141 74 G CA 0.850 45.716 45.100 -0.390 0.000 0.763 74 G HN 0.301 nan 8.290 nan 0.000 0.554 75 E N 0.518 120.462 120.200 -0.426 0.000 2.047 75 E HA -0.091 4.259 4.350 0.001 0.000 0.191 75 E C 2.642 179.223 176.600 -0.031 0.000 0.987 75 E CA 1.560 57.851 56.400 -0.182 0.000 0.799 75 E CB -0.304 29.302 29.700 -0.156 0.000 0.752 75 E HN 0.700 nan 8.360 nan 0.000 0.449 76 Q N 0.519 120.290 119.800 -0.049 0.000 2.167 76 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 76 Q C 1.924 177.933 176.000 0.014 0.000 0.970 76 Q CA 1.337 57.132 55.803 -0.014 0.000 0.855 76 Q CB -0.544 28.180 28.738 -0.022 0.000 0.911 76 Q HN 0.297 nan 8.270 nan 0.000 0.438 77 I N 1.133 121.714 120.570 0.017 0.000 2.179 77 I HA -0.282 3.889 4.170 0.001 0.000 0.242 77 I C 2.462 178.624 176.117 0.075 0.000 1.088 77 I CA 1.189 62.517 61.300 0.045 0.000 1.357 77 I CB -0.559 37.471 38.000 0.050 0.000 1.051 77 I HN 0.423 nan 8.210 nan 0.000 0.409 78 A N 0.672 123.565 122.820 0.121 0.000 1.877 78 A HA -0.186 4.134 4.320 0.001 0.000 0.216 78 A C 2.539 180.174 177.584 0.085 0.000 1.186 78 A CA 1.929 54.047 52.037 0.135 0.000 0.620 78 A CB -0.943 18.203 19.000 0.243 0.000 0.822 78 A HN 0.436 nan 8.150 nan 0.000 0.443 79 A N 0.041 122.905 122.820 0.074 0.000 1.933 79 A HA -0.193 4.128 4.320 0.001 0.000 0.218 79 A C 1.860 179.468 177.584 0.041 0.000 1.175 79 A CA 1.716 53.785 52.037 0.052 0.000 0.628 79 A CB -0.609 18.416 19.000 0.041 0.000 0.814 79 A HN 0.541 nan 8.150 nan 0.000 0.444 80 N N -0.258 118.467 118.700 0.042 0.000 2.512 80 N HA -0.063 4.677 4.740 0.001 0.000 0.183 80 N C 1.096 176.636 175.510 0.051 0.000 1.073 80 N CA 0.640 53.716 53.050 0.042 0.000 0.911 80 N CB -0.052 38.460 38.487 0.041 0.000 0.964 80 N HN 0.306 nan 8.380 nan 0.000 0.447 81 K N 0.472 120.903 120.400 0.050 0.000 2.365 81 K HA 0.093 4.413 4.320 0.001 0.000 0.199 81 K C 0.282 176.907 176.600 0.041 0.000 1.045 81 K CA 0.018 56.336 56.287 0.051 0.000 0.962 81 K CB -0.187 32.340 32.500 0.044 0.000 0.759 81 K HN -0.026 nan 8.250 nan 0.000 0.469 82 V N 4.340 124.272 119.914 0.030 0.000 2.479 82 V HA 0.051 4.171 4.120 0.001 0.000 0.281 82 V C -2.217 173.885 176.094 0.014 0.000 1.031 82 V CA -1.546 60.764 62.300 0.015 0.000 1.038 82 V CB 0.455 32.282 31.823 0.007 0.000 0.981 82 V HN 0.033 nan 8.190 nan 0.000 0.478 83 P HA 0.139 nan 4.420 nan 0.000 0.261 83 P C 0.997 178.293 177.300 -0.007 0.000 1.183 83 P CA 1.535 64.633 63.100 -0.003 0.000 0.761 83 P CB 0.409 32.096 31.700 -0.021 0.000 0.785 84 G N 1.961 110.759 108.800 -0.003 0.000 2.225 84 G HA2 -0.189 3.771 3.960 0.001 0.000 0.254 84 G HA3 -0.189 3.771 3.960 0.001 0.000 0.254 84 G C 0.390 175.285 174.900 -0.009 0.000 0.988 84 G CA 0.018 45.112 45.100 -0.009 0.000 0.625 84 G HN 0.863 nan 8.290 nan 0.000 0.527 85 A N 0.180 123.001 122.820 0.002 0.000 2.327 85 A HA 0.821 5.141 4.320 0.001 0.000 0.283 85 A C 0.487 178.077 177.584 0.009 0.000 1.127 85 A CA -0.154 51.886 52.037 0.005 0.000 0.810 85 A CB 0.499 19.507 19.000 0.013 0.000 1.066 85 A HN 0.491 nan 8.150 nan 0.000 0.492 86 R N 1.124 121.626 120.500 0.004 0.000 2.435 86 R HA 0.424 4.765 4.340 0.001 0.000 0.308 86 R C -1.560 174.749 176.300 0.014 0.000 0.975 86 R CA -0.237 55.865 56.100 0.003 0.000 0.867 86 R CB 1.543 31.829 30.300 -0.024 0.000 1.171 86 R HN 0.632 nan 8.270 nan 0.000 0.470 87 C N 3.427 122.735 119.300 0.013 0.000 2.316 87 C HA 0.736 5.196 4.460 0.001 0.000 0.324 87 C C 0.461 175.446 174.990 -0.008 0.000 1.226 87 C CA -0.253 58.764 59.018 -0.001 0.000 1.450 87 C CB -0.073 27.667 27.740 -0.000 0.000 2.123 87 C HN 0.930 nan 8.230 nan 0.000 0.454 88 A N 4.825 127.631 122.820 -0.024 0.000 2.286 88 A HA 0.701 5.022 4.320 0.001 0.000 0.286 88 A C -0.697 176.868 177.584 -0.031 0.000 1.097 88 A CA -0.540 51.489 52.037 -0.014 0.000 0.821 88 A CB 0.528 19.521 19.000 -0.012 0.000 1.076 88 A HN 1.022 nan 8.150 nan 0.000 0.490 89 L N 1.632 122.868 121.223 0.022 0.000 2.257 89 L HA 0.609 4.950 4.340 0.001 0.000 0.290 89 L C 0.326 177.257 176.870 0.101 0.000 1.044 89 L CA 0.146 55.019 54.840 0.055 0.000 0.810 89 L CB 0.760 42.879 42.059 0.099 0.000 1.193 89 L HN 0.703 nan 8.230 nan 0.000 0.425 90 A N 6.649 129.477 122.820 0.013 0.000 2.260 90 A HA 0.455 4.776 4.320 0.001 0.000 0.312 90 A C 0.081 177.703 177.584 0.063 0.000 1.321 90 A CA -0.578 51.424 52.037 -0.058 0.000 0.928 90 A CB -0.003 18.892 19.000 -0.176 0.000 1.158 90 A HN 0.951 nan 8.150 nan 0.000 0.542 91 W N 2.453 123.744 121.300 -0.016 0.000 2.862 91 W HA 0.400 5.060 4.660 0.001 0.000 0.376 91 W C -0.256 176.278 176.519 0.026 0.000 1.028 91 W CA 0.277 57.676 57.345 0.090 0.000 1.757 91 W CB -1.018 28.526 29.460 0.140 0.000 1.128 91 W HN 0.856 nan 8.180 nan 0.000 0.566 92 S N -1.416 114.033 115.700 -0.418 0.000 2.587 92 S HA 0.334 4.804 4.470 0.001 0.000 0.269 92 S C 0.146 174.541 174.600 -0.342 0.000 1.154 92 S CA -0.437 57.510 58.200 -0.422 0.000 0.824 92 S CB 2.264 65.028 63.200 -0.727 0.000 1.118 92 S HN -0.198 nan 8.310 nan 0.000 0.462 93 V N 1.557 121.328 119.914 -0.238 0.000 2.392 93 V HA -0.191 3.930 4.120 0.001 0.000 0.249 93 V C 2.868 178.851 176.094 -0.185 0.000 1.059 93 V CA 2.452 64.651 62.300 -0.170 0.000 1.051 93 V CB -0.914 30.841 31.823 -0.114 0.000 0.658 93 V HN 0.964 nan 8.190 nan 0.000 0.455 94 Q N 0.136 119.791 119.800 -0.241 0.000 2.079 94 Q HA -0.208 4.132 4.340 0.001 0.000 0.200 94 Q C 2.364 178.205 176.000 -0.265 0.000 0.974 94 Q CA 2.311 57.976 55.803 -0.231 0.000 0.840 94 Q CB -0.135 28.458 28.738 -0.241 0.000 0.898 94 Q HN 0.835 nan 8.270 nan 0.000 0.430 95 T N -1.848 112.470 114.554 -0.393 0.000 2.904 95 T HA 0.066 4.416 4.350 0.001 0.000 0.267 95 T C 1.862 176.442 174.700 -0.200 0.000 1.059 95 T CA 0.865 62.761 62.100 -0.340 0.000 1.137 95 T CB -0.282 68.265 68.868 -0.536 0.000 0.879 95 T HN 0.315 nan 8.240 nan 0.000 0.467 96 A N 1.984 124.697 122.820 -0.178 0.000 1.902 96 A HA 0.341 4.662 4.320 0.001 0.000 0.217 96 A C 2.812 180.412 177.584 0.027 0.000 1.181 96 A CA 1.768 53.775 52.037 -0.050 0.000 0.623 96 A CB -1.396 17.582 19.000 -0.036 0.000 0.818 96 A HN 0.690 nan 8.150 nan 0.000 0.443 97 A N -0.231 122.565 122.820 -0.040 0.000 1.877 97 A HA -0.037 4.284 4.320 0.001 0.000 0.216 97 A C 2.161 179.712 177.584 -0.056 0.000 1.186 97 A CA 1.511 53.529 52.037 -0.033 0.000 0.620 97 A CB -0.664 18.298 19.000 -0.063 0.000 0.822 97 A HN 0.461 nan 8.150 nan 0.000 0.443 98 L N -0.711 120.429 121.223 -0.138 0.000 2.131 98 L HA -0.179 4.161 4.340 0.001 0.000 0.210 98 L C 3.058 179.858 176.870 -0.116 0.000 1.092 98 L CA 0.837 55.528 54.840 -0.249 0.000 0.759 98 L CB -0.534 41.325 42.059 -0.333 0.000 0.903 98 L HN 0.451 nan 8.230 nan 0.000 0.435 99 A N -0.007 122.793 122.820 -0.033 0.000 1.908 99 A HA -0.197 4.123 4.320 0.001 0.000 0.218 99 A C 2.408 180.042 177.584 0.084 0.000 1.181 99 A CA 1.430 53.488 52.037 0.036 0.000 0.627 99 A CB -0.332 18.706 19.000 0.064 0.000 0.818 99 A HN 0.256 nan 8.150 nan 0.000 0.445 100 R N -0.261 120.306 120.500 0.111 0.000 2.057 100 R HA -0.036 4.304 4.340 0.001 0.000 0.229 100 R C 2.007 178.447 176.300 0.234 0.000 1.136 100 R CA 1.442 57.614 56.100 0.121 0.000 0.952 100 R CB -0.888 29.450 30.300 0.064 0.000 0.848 100 R HN 0.733 nan 8.270 nan 0.000 0.430 101 E N -0.282 120.029 120.200 0.184 0.000 2.051 101 E HA -0.172 4.179 4.350 0.001 0.000 0.192 101 E C 1.933 178.777 176.600 0.407 0.000 0.991 101 E CA 1.273 57.834 56.400 0.268 0.000 0.799 101 E CB -0.063 29.726 29.700 0.148 0.000 0.748 101 E HN 0.604 nan 8.360 nan 0.000 0.449 102 H N -0.993 118.062 119.070 -0.027 0.000 2.439 102 H HA 0.160 4.716 4.556 0.001 0.000 0.299 102 H C 1.461 176.716 175.328 -0.122 0.000 1.033 102 H CA 0.176 55.966 56.048 -0.429 0.000 1.348 102 H CB 0.469 29.977 29.762 -0.423 0.000 1.449 102 H HN 0.042 nan 8.280 nan 0.000 0.544 103 N N 1.049 119.800 118.700 0.084 0.000 2.299 103 N HA -0.085 4.656 4.740 0.001 0.000 0.187 103 N C 0.201 175.589 175.510 -0.204 0.000 1.099 103 N CA 0.154 53.195 53.050 -0.016 0.000 0.867 103 N CB 0.175 38.665 38.487 0.005 0.000 0.974 103 N HN 0.241 nan 8.380 nan 0.000 0.477 104 N N 1.196 119.715 118.700 -0.302 0.000 2.716 104 N HA -0.214 4.526 4.740 0.001 0.000 0.250 104 N C -0.648 174.693 175.510 -0.282 0.000 1.033 104 N CA 0.554 53.253 53.050 -0.586 0.000 0.727 104 N CB -1.199 36.339 38.487 -1.581 0.000 0.950 104 N HN 0.352 nan 8.380 nan 0.000 0.541 105 A N 0.428 123.201 122.820 -0.078 0.000 2.491 105 A HA 0.172 4.492 4.320 0.001 0.000 0.261 105 A C 1.205 178.852 177.584 0.105 0.000 1.101 105 A CA 0.146 52.197 52.037 0.024 0.000 0.772 105 A CB 0.286 19.340 19.000 0.090 0.000 1.043 105 A HN 0.546 nan 8.150 nan 0.000 0.501 106 Q N 1.470 121.313 119.800 0.072 0.000 2.389 106 Q HA 0.234 4.574 4.340 0.001 0.000 0.204 106 Q C -0.469 175.717 176.000 0.309 0.000 0.944 106 Q CA 0.835 56.714 55.803 0.125 0.000 0.908 106 Q CB -0.114 28.657 28.738 0.055 0.000 1.002 106 Q HN 0.709 nan 8.270 nan 0.000 0.493 107 L N 0.238 121.599 121.223 0.230 0.000 2.354 107 L HA 0.564 4.905 4.340 0.001 0.000 0.264 107 L C -0.679 176.105 176.870 -0.143 0.000 1.008 107 L CA -1.065 53.846 54.840 0.119 0.000 0.819 107 L CB 2.001 44.091 42.059 0.051 0.000 1.339 107 L HN 0.035 nan 8.230 nan 0.000 0.420 108 I N -1.639 118.636 120.570 -0.490 0.000 2.785 108 I HA 0.920 5.091 4.170 0.001 0.000 0.302 108 I C 0.052 176.006 176.117 -0.271 0.000 1.069 108 I CA -0.761 60.263 61.300 -0.461 0.000 1.045 108 I CB 2.080 39.618 38.000 -0.771 0.000 1.236 108 I HN 0.538 nan 8.210 nan 0.000 0.429 109 G N 4.830 113.533 108.800 -0.161 0.000 2.367 109 G HA2 0.732 4.693 3.960 0.001 0.000 0.314 109 G HA3 0.732 4.693 3.960 0.001 0.000 0.314 109 G C -0.829 174.020 174.900 -0.084 0.000 1.130 109 G CA -0.707 44.332 45.100 -0.102 0.000 0.864 109 G HN 0.610 nan 8.290 nan 0.000 0.486 110 I N 0.930 121.465 120.570 -0.058 0.000 2.498 110 I HA 0.375 4.545 4.170 0.001 0.000 0.290 110 I C 0.588 176.728 176.117 0.038 0.000 1.032 110 I CA -1.019 60.284 61.300 0.004 0.000 1.073 110 I CB 2.512 40.493 38.000 -0.032 0.000 1.251 110 I HN 0.568 nan 8.210 nan 0.000 0.426 111 G N 3.484 112.346 108.800 0.102 0.000 2.530 111 G HA2 0.331 4.292 3.960 0.001 0.000 0.313 111 G HA3 0.331 4.292 3.960 0.001 0.000 0.313 111 G C 0.978 175.926 174.900 0.080 0.000 0.971 111 G CA -0.149 44.976 45.100 0.043 0.000 1.237 111 G HN 0.948 nan 8.290 nan 0.000 0.446 112 G N 2.339 111.169 108.800 0.051 0.000 2.450 112 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 112 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 112 G C 1.697 176.610 174.900 0.022 0.000 1.130 112 G CA 0.240 45.374 45.100 0.057 0.000 0.760 112 G HN 0.613 nan 8.290 nan 0.000 0.557 113 R N -0.545 119.944 120.500 -0.018 0.000 2.316 113 R HA 0.157 4.497 4.340 0.001 0.000 0.202 113 R C 1.812 178.049 176.300 -0.104 0.000 1.029 113 R CA 0.455 56.530 56.100 -0.041 0.000 1.018 113 R CB -0.030 30.250 30.300 -0.033 0.000 0.888 113 R HN 0.312 nan 8.270 nan 0.000 0.471 114 M N -0.435 119.036 119.600 -0.214 0.000 2.441 114 M HA 0.134 4.615 4.480 0.001 0.000 0.244 114 M C -0.109 175.844 176.300 -0.580 0.000 1.122 114 M CA 0.759 55.797 55.300 -0.436 0.000 1.041 114 M CB 0.186 32.409 32.600 -0.628 0.000 1.438 114 M HN 0.014 nan 8.290 nan 0.000 0.484 115 H N -0.321 118.756 119.070 0.011 0.000 2.895 115 H HA 0.345 4.901 4.556 0.001 0.000 0.373 115 H C -0.019 175.308 175.328 -0.002 0.000 1.174 115 H CA -0.689 55.366 56.048 0.011 0.000 1.144 115 H CB 1.145 30.913 29.762 0.010 0.000 1.793 115 H HN 0.037 nan 8.280 nan 0.000 0.551 116 T N -1.713 112.915 114.554 0.123 0.000 2.802 116 T HA 0.098 4.449 4.350 0.001 0.000 0.305 116 T C 1.627 176.354 174.700 0.045 0.000 1.053 116 T CA -0.552 61.584 62.100 0.059 0.000 1.058 116 T CB 0.520 69.410 68.868 0.037 0.000 0.988 116 T HN 0.267 nan 8.240 nan 0.000 0.539 117 V N 1.809 121.729 119.914 0.010 0.000 2.407 117 V HA -0.136 3.985 4.120 0.001 0.000 0.248 117 V C 3.079 179.140 176.094 -0.054 0.000 1.055 117 V CA 2.224 64.511 62.300 -0.021 0.000 1.049 117 V CB -1.711 30.096 31.823 -0.027 0.000 0.662 117 V HN 1.085 nan 8.190 nan 0.000 0.455 118 A N -0.352 122.444 122.820 -0.039 0.000 1.902 118 A HA -0.261 4.059 4.320 0.001 0.000 0.217 118 A C 2.189 179.733 177.584 -0.067 0.000 1.181 118 A CA 1.992 53.996 52.037 -0.055 0.000 0.623 118 A CB -0.468 18.516 19.000 -0.026 0.000 0.818 118 A HN 0.616 nan 8.150 nan 0.000 0.443 119 E N -0.425 119.752 120.200 -0.037 0.000 2.072 119 E HA -0.071 4.279 4.350 0.001 0.000 0.191 119 E C 2.302 178.811 176.600 -0.152 0.000 0.985 119 E CA 0.904 57.269 56.400 -0.057 0.000 0.801 119 E CB -0.256 29.462 29.700 0.030 0.000 0.750 119 E HN 0.623 nan 8.360 nan 0.000 0.452 120 A N 0.971 123.712 122.820 -0.131 0.000 1.898 120 A HA -0.129 4.192 4.320 0.001 0.000 0.216 120 A C 2.138 179.615 177.584 -0.179 0.000 1.181 120 A CA 0.938 52.870 52.037 -0.176 0.000 0.620 120 A CB -0.512 18.441 19.000 -0.078 0.000 0.819 120 A HN 0.136 nan 8.150 nan 0.000 0.442 121 L N -0.931 120.169 121.223 -0.205 0.000 2.141 121 L HA -0.129 4.211 4.340 0.001 0.000 0.209 121 L C 2.991 179.731 176.870 -0.217 0.000 1.094 121 L CA 0.842 55.484 54.840 -0.331 0.000 0.763 121 L CB -0.520 41.194 42.059 -0.576 0.000 0.908 121 L HN 0.446 nan 8.230 nan 0.000 0.437 122 A N 0.339 123.071 122.820 -0.146 0.000 1.969 122 A HA -0.124 4.196 4.320 0.001 0.000 0.218 122 A C 2.193 179.729 177.584 -0.080 0.000 1.169 122 A CA 1.159 53.146 52.037 -0.084 0.000 0.635 122 A CB -0.465 18.491 19.000 -0.075 0.000 0.810 122 A HN 0.321 nan 8.150 nan 0.000 0.445 123 I N -0.561 119.933 120.570 -0.128 0.000 2.252 123 I HA -0.200 3.970 4.170 0.001 0.000 0.245 123 I C 2.318 178.408 176.117 -0.045 0.000 1.102 123 I CA 0.993 62.215 61.300 -0.130 0.000 1.385 123 I CB -0.207 37.656 38.000 -0.228 0.000 1.064 123 I HN 0.148 nan 8.210 nan 0.000 0.414 124 V N 0.667 120.557 119.914 -0.040 0.000 2.343 124 V HA -0.294 3.827 4.120 0.001 0.000 0.247 124 V C 2.064 178.215 176.094 0.096 0.000 1.051 124 V CA 1.953 64.282 62.300 0.049 0.000 1.036 124 V CB -0.661 31.176 31.823 0.024 0.000 0.654 124 V HN 0.397 nan 8.190 nan 0.000 0.451 125 D N 0.526 120.971 120.400 0.075 0.000 2.097 125 D HA -0.141 4.499 4.640 0.001 0.000 0.195 125 D C 2.258 178.587 176.300 0.050 0.000 0.989 125 D CA 1.734 55.788 54.000 0.089 0.000 0.827 125 D CB -0.438 40.426 40.800 0.107 0.000 0.966 125 D HN 0.427 nan 8.370 nan 0.000 0.456 126 A N 0.467 123.310 122.820 0.038 0.000 1.908 126 A HA -0.204 4.117 4.320 0.001 0.000 0.218 126 A C 2.124 179.745 177.584 0.061 0.000 1.181 126 A CA 1.243 53.296 52.037 0.027 0.000 0.627 126 A CB -0.997 18.001 19.000 -0.003 0.000 0.818 126 A HN 0.270 nan 8.150 nan 0.000 0.445 127 F N 1.049 120.960 119.950 -0.065 0.000 2.146 127 F HA -0.122 4.405 4.527 0.001 0.000 0.298 127 F C 2.131 177.895 175.800 -0.059 0.000 1.096 127 F CA 1.958 59.921 58.000 -0.063 0.000 1.275 127 F CB -0.220 38.738 39.000 -0.070 0.000 1.008 127 F HN 0.127 nan 8.300 nan 0.000 0.480 128 V N -1.978 117.799 119.914 -0.227 0.000 3.541 128 V HA 0.048 4.168 4.120 0.001 0.000 0.267 128 V C 1.664 177.643 176.094 -0.192 0.000 1.213 128 V CA 1.560 63.642 62.300 -0.363 0.000 1.149 128 V CB -1.245 30.308 31.823 -0.449 0.000 0.822 128 V HN 0.504 nan 8.190 nan 0.000 0.462 129 T N -3.600 110.896 114.554 -0.095 0.000 2.990 129 T HA 0.137 4.488 4.350 0.001 0.000 0.249 129 T C 0.928 175.610 174.700 -0.029 0.000 1.039 129 T CA 0.570 62.655 62.100 -0.025 0.000 1.036 129 T CB -0.333 68.545 68.868 0.016 0.000 0.994 129 T HN 0.407 nan 8.240 nan 0.000 0.489 130 T N 5.058 119.586 114.554 -0.044 0.000 2.779 130 T HA 0.419 4.769 4.350 0.001 0.000 0.296 130 T C -2.561 172.139 174.700 -0.000 0.000 0.938 130 T CA -0.830 61.261 62.100 -0.014 0.000 1.119 130 T CB 0.985 69.851 68.868 -0.003 0.000 0.891 130 T HN 0.249 nan 8.240 nan 0.000 0.526 131 P HA 0.093 nan 4.420 nan 0.000 0.274 131 P C -0.331 177.063 177.300 0.157 0.000 1.231 131 P CA -0.841 62.301 63.100 0.070 0.000 0.790 131 P CB 0.567 32.291 31.700 0.039 0.000 0.951 132 W N 3.263 124.556 121.300 -0.011 0.000 2.308 132 W HA 0.033 4.694 4.660 0.001 0.000 0.324 132 W C 0.873 177.415 176.519 0.039 0.000 1.387 132 W CA -0.123 57.231 57.345 0.015 0.000 1.250 132 W CB 0.722 30.189 29.460 0.012 0.000 1.257 132 W HN 0.524 nan 8.180 nan 0.000 0.554 133 S N 4.238 119.759 115.700 -0.299 0.000 2.428 133 S HA -0.183 4.287 4.470 0.001 0.000 0.230 133 S C 0.974 175.098 174.600 -0.793 0.000 1.014 133 S CA 1.381 59.325 58.200 -0.428 0.000 0.957 133 S CB -0.219 62.882 63.200 -0.166 0.000 0.784 133 S HN 0.735 nan 8.310 nan 0.000 0.499 134 K N 0.110 119.437 120.400 -1.788 0.000 3.341 134 K HA -0.152 4.169 4.320 0.001 0.000 0.305 134 K C 0.221 176.469 176.600 -0.587 0.000 1.270 134 K CA 0.356 55.886 56.287 -1.261 0.000 0.897 134 K CB -2.669 29.463 32.500 -0.613 0.000 1.264 134 K HN 0.653 nan 8.250 nan 0.000 0.468 135 A N 1.486 124.002 122.820 -0.506 0.000 2.462 135 A HA 0.061 4.382 4.320 0.001 0.000 0.243 135 A C 1.500 178.978 177.584 -0.178 0.000 1.076 135 A CA 0.454 52.329 52.037 -0.271 0.000 0.773 135 A CB 0.683 19.514 19.000 -0.281 0.000 1.010 135 A HN 0.408 nan 8.150 nan 0.000 0.493 136 Q N 1.871 121.585 119.800 -0.143 0.000 2.077 136 Q HA -0.271 4.069 4.340 0.001 0.000 0.206 136 Q C 2.052 178.021 176.000 -0.051 0.000 0.989 136 Q CA 2.392 58.153 55.803 -0.070 0.000 0.853 136 Q CB -0.179 28.517 28.738 -0.070 0.000 0.907 136 Q HN 0.889 nan 8.270 nan 0.000 0.418 137 R N -1.288 119.125 120.500 -0.146 0.000 2.092 137 R HA -0.153 4.187 4.340 0.001 0.000 0.231 137 R C 1.721 178.013 176.300 -0.012 0.000 1.119 137 R CA 1.803 57.831 56.100 -0.119 0.000 0.970 137 R CB -0.786 29.392 30.300 -0.202 0.000 0.864 137 R HN 0.508 nan 8.270 nan 0.000 0.440 138 H N 0.119 119.230 119.070 0.067 0.000 2.357 138 H HA -0.086 4.470 4.556 0.001 0.000 0.301 138 H C 2.204 177.706 175.328 0.291 0.000 1.082 138 H CA 1.323 57.487 56.048 0.194 0.000 1.342 138 H CB 0.097 30.039 29.762 0.299 0.000 1.389 138 H HN 0.225 nan 8.280 nan 0.000 0.511 139 Q N 1.356 121.415 119.800 0.432 0.000 2.124 139 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 139 Q C 2.299 178.410 176.000 0.185 0.000 0.977 139 Q CA 1.354 57.365 55.803 0.347 0.000 0.850 139 Q CB -0.044 28.884 28.738 0.316 0.000 0.901 139 Q HN 0.292 nan 8.270 nan 0.000 0.429 140 R N -0.461 120.117 120.500 0.131 0.000 2.091 140 R HA -0.144 4.197 4.340 0.001 0.000 0.238 140 R C 2.120 178.472 176.300 0.088 0.000 1.136 140 R CA 1.735 57.886 56.100 0.085 0.000 0.959 140 R CB -0.028 30.303 30.300 0.050 0.000 0.856 140 R HN 0.196 nan 8.270 nan 0.000 0.437 141 R N -0.036 120.530 120.500 0.109 0.000 2.073 141 R HA -0.002 4.339 4.340 0.001 0.000 0.229 141 R C 2.375 178.728 176.300 0.089 0.000 1.120 141 R CA 1.499 57.658 56.100 0.097 0.000 0.967 141 R CB -0.307 30.064 30.300 0.117 0.000 0.862 141 R HN 0.254 nan 8.270 nan 0.000 0.436 142 I N 1.221 121.851 120.570 0.101 0.000 2.194 142 I HA -0.316 3.855 4.170 0.001 0.000 0.246 142 I C 1.440 177.591 176.117 0.056 0.000 1.093 142 I CA 1.363 62.699 61.300 0.059 0.000 1.355 142 I CB -0.293 37.723 38.000 0.027 0.000 1.046 142 I HN 0.151 nan 8.210 nan 0.000 0.413 143 D N 0.728 121.169 120.400 0.070 0.000 2.144 143 D HA -0.107 4.533 4.640 0.001 0.000 0.200 143 D C 2.235 178.573 176.300 0.063 0.000 0.978 143 D CA 1.207 55.244 54.000 0.060 0.000 0.833 143 D CB -0.169 40.668 40.800 0.063 0.000 0.961 143 D HN 0.341 nan 8.370 nan 0.000 0.470 144 I N 0.346 120.957 120.570 0.068 0.000 2.179 144 I HA -0.246 3.925 4.170 0.001 0.000 0.242 144 I C 2.290 178.466 176.117 0.099 0.000 1.088 144 I CA 0.557 61.901 61.300 0.073 0.000 1.357 144 I CB -0.077 37.959 38.000 0.059 0.000 1.051 144 I HN 0.007 nan 8.210 nan 0.000 0.409 145 L N 0.986 122.263 121.223 0.091 0.000 2.046 145 L HA -0.125 4.215 4.340 0.001 0.000 0.208 145 L C 2.529 179.486 176.870 0.145 0.000 1.077 145 L CA 2.057 56.971 54.840 0.124 0.000 0.747 145 L CB -0.787 41.325 42.059 0.087 0.000 0.896 145 L HN 0.191 nan 8.230 nan 0.000 0.432 146 A N -0.783 122.089 122.820 0.087 0.000 1.933 146 A HA -0.249 4.071 4.320 0.001 0.000 0.218 146 A C 2.249 179.860 177.584 0.045 0.000 1.175 146 A CA 1.723 53.793 52.037 0.055 0.000 0.628 146 A CB -0.656 18.363 19.000 0.030 0.000 0.814 146 A HN 0.543 nan 8.150 nan 0.000 0.444 147 E N -1.114 119.124 120.200 0.064 0.000 2.106 147 E HA -0.205 4.145 4.350 0.001 0.000 0.192 147 E C 1.733 178.368 176.600 0.059 0.000 0.984 147 E CA 1.579 58.008 56.400 0.048 0.000 0.806 147 E CB -0.561 29.175 29.700 0.060 0.000 0.750 147 E HN 0.698 nan 8.360 nan 0.000 0.458 148 Y N 1.047 121.360 120.300 0.021 0.000 2.181 148 Y HA -0.134 4.416 4.550 0.001 0.000 0.288 148 Y C 2.026 177.953 175.900 0.044 0.000 1.146 148 Y CA 2.091 60.219 58.100 0.047 0.000 1.164 148 Y CB 0.002 38.502 38.460 0.068 0.000 0.982 148 Y HN 0.086 nan 8.280 nan 0.000 0.515 149 E N 0.031 120.200 120.200 -0.052 0.000 2.085 149 E HA -0.284 4.066 4.350 0.001 0.000 0.194 149 E C 2.334 178.714 176.600 -0.366 0.000 0.994 149 E CA 1.215 57.511 56.400 -0.174 0.000 0.801 149 E CB -0.184 29.503 29.700 -0.023 0.000 0.743 149 E HN 0.444 nan 8.360 nan 0.000 0.453 150 R N 0.048 120.408 120.500 -0.234 0.000 2.092 150 R HA -0.103 4.237 4.340 0.001 0.000 0.231 150 R C 2.209 178.336 176.300 -0.290 0.000 1.119 150 R CA 1.894 57.864 56.100 -0.218 0.000 0.970 150 R CB 0.030 30.263 30.300 -0.111 0.000 0.864 150 R HN 0.221 nan 8.270 nan 0.000 0.440 151 T N -4.997 109.379 114.554 -0.297 0.000 2.971 151 T HA 0.091 4.441 4.350 0.001 0.000 0.252 151 T C 0.233 174.788 174.700 -0.242 0.000 1.022 151 T CA 0.141 62.108 62.100 -0.222 0.000 0.980 151 T CB -0.072 68.740 68.868 -0.093 0.000 1.044 151 T HN 0.533 nan 8.240 nan 0.000 0.501 152 H N 1.718 120.520 119.070 -0.447 0.000 2.776 152 H HA -0.117 4.439 4.556 0.001 0.000 0.300 152 H C -0.748 174.479 175.328 -0.168 0.000 1.161 152 H CA 0.575 56.252 56.048 -0.618 0.000 1.147 152 H CB -1.461 28.097 29.762 -0.339 0.000 1.366 152 H HN 0.612 nan 8.280 nan 0.000 0.397 153 E N 0.696 120.943 120.200 0.079 0.000 2.073 153 E HA 0.515 4.865 4.350 0.001 0.000 0.269 153 E C 0.034 176.845 176.600 0.353 0.000 0.917 153 E CA -0.196 56.320 56.400 0.194 0.000 0.757 153 E CB 1.369 31.127 29.700 0.097 0.000 1.111 153 E HN 0.422 nan 8.360 nan 0.000 0.410 154 A N 5.466 128.492 122.820 0.343 0.000 2.546 154 A HA 0.159 4.480 4.320 0.001 0.000 0.243 154 A C -1.762 175.890 177.584 0.113 0.000 1.063 154 A CA -0.902 51.248 52.037 0.190 0.000 0.757 154 A CB -0.412 18.629 19.000 0.069 0.000 0.991 154 A HN 0.382 nan 8.150 nan 0.000 0.503 155 P HA 0.312 nan 4.420 nan 0.000 0.272 155 P C -2.486 174.828 177.300 0.023 0.000 1.223 155 P CA -1.061 62.070 63.100 0.051 0.000 0.784 155 P CB -0.341 31.384 31.700 0.041 0.000 0.923 156 P HA 0.076 nan 4.420 nan 0.000 0.269 156 P C -0.613 176.691 177.300 0.007 0.000 1.209 156 P CA 0.010 63.120 63.100 0.016 0.000 0.776 156 P CB 0.374 32.084 31.700 0.018 0.000 0.876 157 V N 4.816 124.732 119.914 0.003 0.000 2.364 157 V HA 0.182 4.302 4.120 0.001 0.000 0.272 157 V C -1.659 174.436 176.094 0.003 0.000 1.036 157 V CA -1.268 61.031 62.300 -0.001 0.000 0.880 157 V CB 0.168 31.988 31.823 -0.005 0.000 0.991 157 V HN 0.615 nan 8.190 nan 0.000 0.460 158 P HA 0.486 nan 4.420 nan 0.000 0.264 158 P C 0.206 177.509 177.300 0.004 0.000 1.183 158 P CA 0.419 63.522 63.100 0.005 0.000 0.763 158 P CB 0.527 32.230 31.700 0.005 0.000 0.807 159 G N 0.000 108.803 108.800 0.004 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925