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 1p7g_1_V DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.589 174.600 -0.018 0.000 1.055 12 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 12 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 13 V N 4.181 124.085 119.914 -0.017 0.000 2.668 13 V HA 0.788 4.908 4.120 -0.000 0.000 0.304 13 V C -0.227 175.864 176.094 -0.005 0.000 1.071 13 V CA -0.388 61.904 62.300 -0.013 0.000 0.894 13 V CB 1.891 33.700 31.823 -0.023 0.000 1.008 13 V HN 1.044 nan 8.190 nan 0.000 0.425 14 T N -0.039 114.515 114.554 0.000 0.000 2.900 14 T HA 0.848 5.198 4.350 -0.000 0.000 0.295 14 T C -0.425 174.281 174.700 0.010 0.000 1.044 14 T CA -0.741 61.360 62.100 0.002 0.000 0.995 14 T CB 2.116 70.981 68.868 -0.005 0.000 1.072 14 T HN 0.831 nan 8.240 nan 0.000 0.473 15 T N -0.355 114.205 114.554 0.010 0.000 2.886 15 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 15 T C -0.862 173.828 174.700 -0.017 0.000 1.012 15 T CA -1.160 60.951 62.100 0.018 0.000 0.982 15 T CB 1.480 70.377 68.868 0.047 0.000 1.018 15 T HN 0.558 nan 8.240 nan 0.000 0.451 16 K N 2.897 123.267 120.400 -0.051 0.000 2.249 16 K HA 0.432 4.752 4.320 -0.000 0.000 0.280 16 K C 0.133 176.595 176.600 -0.230 0.000 1.033 16 K CA -0.776 55.428 56.287 -0.138 0.000 0.946 16 K CB 0.910 33.302 32.500 -0.180 0.000 1.005 16 K HN 0.481 nan 8.250 nan 0.000 0.469 17 R N 1.733 122.105 120.500 -0.214 0.000 2.596 17 R HA 0.368 4.708 4.340 -0.000 0.000 0.267 17 R C -0.097 175.981 176.300 -0.369 0.000 1.026 17 R CA -0.657 55.332 56.100 -0.186 0.000 1.087 17 R CB 0.218 30.485 30.300 -0.056 0.000 1.132 17 R HN 0.451 nan 8.270 nan 0.000 0.531 18 Y N -0.841 119.441 120.300 -0.029 0.000 2.534 18 Y HA 0.464 5.014 4.550 -0.000 0.000 0.329 18 Y C 0.861 176.692 175.900 -0.114 0.000 1.154 18 Y CA -0.397 57.666 58.100 -0.062 0.000 1.192 18 Y CB 1.803 40.147 38.460 -0.194 0.000 1.275 18 Y HN 0.585 nan 8.280 nan 0.000 0.491 19 T N -0.711 113.877 114.554 0.056 0.000 2.900 19 T HA 0.467 4.817 4.350 -0.000 0.000 0.303 19 T C -1.372 173.336 174.700 0.014 0.000 1.142 19 T CA -0.977 61.122 62.100 -0.001 0.000 1.007 19 T CB 1.329 70.207 68.868 0.017 0.000 1.156 19 T HN 0.520 nan 8.240 nan 0.000 0.490 20 L N 4.245 125.421 121.223 -0.078 0.000 2.477 20 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 20 L C -2.101 174.782 176.870 0.021 0.000 1.157 20 L CA -1.227 53.523 54.840 -0.150 0.000 0.889 20 L CB -0.100 41.787 42.059 -0.287 0.000 1.158 20 L HN 0.543 nan 8.230 nan 0.000 0.473 21 P HA 0.373 nan 4.420 nan 0.000 0.278 21 P C -2.796 174.636 177.300 0.221 0.000 1.238 21 P CA -1.636 61.589 63.100 0.210 0.000 0.794 21 P CB 0.431 32.315 31.700 0.306 0.000 0.955 22 P HA 0.203 nan 4.420 nan 0.000 0.274 22 P C 0.082 177.248 177.300 -0.224 0.000 1.231 22 P CA -0.124 62.953 63.100 -0.038 0.000 0.790 22 P CB 0.463 32.122 31.700 -0.068 0.000 0.951 23 L N 3.947 124.829 121.223 -0.569 0.000 2.464 23 L HA 0.153 4.493 4.340 -0.000 0.000 0.264 23 L C -1.210 175.278 176.870 -0.637 0.000 1.199 23 L CA -1.359 53.010 54.840 -0.785 0.000 0.818 23 L CB 0.151 41.557 42.059 -1.088 0.000 1.102 23 L HN 0.336 nan 8.230 nan 0.000 0.473 24 P HA 0.034 nan 4.420 nan 0.000 0.245 24 P C -1.356 175.685 177.300 -0.432 0.000 1.212 24 P CA 0.669 63.453 63.100 -0.525 0.000 0.774 24 P CB 0.147 31.628 31.700 -0.364 0.000 0.999 25 Y N -3.936 116.272 120.300 -0.154 0.000 2.871 25 Y HA 0.711 5.261 4.550 -0.000 0.000 0.331 25 Y C -0.643 175.121 175.900 -0.227 0.000 1.378 25 Y CA -2.919 55.096 58.100 -0.141 0.000 1.079 25 Y CB -0.066 38.347 38.460 -0.079 0.000 1.441 25 Y HN -0.254 nan 8.280 nan 0.000 0.446 26 A N 0.064 122.940 122.820 0.093 0.000 2.386 26 A HA 0.367 4.687 4.320 -0.000 0.000 0.248 26 A C -0.010 177.600 177.584 0.044 0.000 1.082 26 A CA -0.345 51.662 52.037 -0.050 0.000 0.789 26 A CB -0.320 18.679 19.000 -0.003 0.000 1.025 26 A HN 0.773 nan 8.150 nan 0.000 0.490 27 Y N 1.136 121.469 120.300 0.054 0.000 2.241 27 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 27 Y C 1.974 177.922 175.900 0.080 0.000 1.166 27 Y CA 2.488 60.623 58.100 0.058 0.000 1.203 27 Y CB -0.514 37.964 38.460 0.031 0.000 0.977 27 Y HN 0.883 nan 8.280 nan 0.000 0.529 28 N N -0.844 117.977 118.700 0.202 0.000 2.268 28 N HA 0.224 4.964 4.740 -0.000 0.000 0.204 28 N C 1.171 176.721 175.510 0.068 0.000 1.124 28 N CA 0.605 53.731 53.050 0.126 0.000 0.838 28 N CB -0.292 38.252 38.487 0.095 0.000 0.994 28 N HN 0.112 nan 8.380 nan 0.000 0.489 29 A N 0.134 122.980 122.820 0.044 0.000 2.168 29 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 29 A C 1.492 179.006 177.584 -0.116 0.000 1.152 29 A CA 0.530 52.537 52.037 -0.050 0.000 0.716 29 A CB -0.352 18.599 19.000 -0.082 0.000 0.794 29 A HN 0.380 nan 8.150 nan 0.000 0.465 30 L N -0.307 120.877 121.223 -0.065 0.000 2.728 30 L HA 0.164 4.504 4.340 -0.000 0.000 0.238 30 L C 0.032 176.980 176.870 0.131 0.000 1.143 30 L CA -0.265 54.583 54.840 0.012 0.000 0.937 30 L CB -0.043 42.030 42.059 0.023 0.000 1.225 30 L HN 0.352 nan 8.230 nan 0.000 0.507 31 E N 2.374 122.607 120.200 0.054 0.000 2.404 31 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 31 E C -1.586 174.920 176.600 -0.157 0.000 1.074 31 E CA -1.328 55.060 56.400 -0.020 0.000 0.917 31 E CB 0.629 30.322 29.700 -0.010 0.000 0.965 31 E HN -0.012 nan 8.360 nan 0.000 0.433 32 P HA 0.019 nan 4.420 nan 0.000 0.254 32 P C -0.186 176.894 177.300 -0.367 0.000 1.494 32 P CA 0.371 63.265 63.100 -0.343 0.000 0.961 32 P CB 0.063 31.572 31.700 -0.319 0.000 1.493 33 Y N 0.636 121.041 120.300 0.175 0.000 2.269 33 Y HA 0.209 4.759 4.550 -0.000 0.000 0.294 33 Y C 1.561 177.721 175.900 0.435 0.000 1.120 33 Y CA 0.581 58.859 58.100 0.297 0.000 1.159 33 Y CB 0.009 38.601 38.460 0.220 0.000 1.024 33 Y HN -0.133 nan 8.280 nan 0.000 0.532 34 I N 0.128 120.958 120.570 0.433 0.000 2.500 34 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 34 I C -0.287 175.999 176.117 0.281 0.000 1.063 34 I CA -1.044 60.528 61.300 0.453 0.000 1.062 34 I CB 1.748 40.065 38.000 0.528 0.000 1.223 34 I HN -0.109 nan 8.210 nan 0.000 0.435 35 S N 4.270 120.104 115.700 0.224 0.000 2.584 35 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 35 S C 1.339 176.037 174.600 0.164 0.000 1.346 35 S CA 0.106 58.392 58.200 0.143 0.000 1.018 35 S CB 1.629 64.884 63.200 0.091 0.000 0.899 35 S HN 0.762 nan 8.310 nan 0.000 0.542 36 A N 1.127 124.022 122.820 0.125 0.000 1.933 36 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 36 A C 2.164 179.794 177.584 0.078 0.000 1.175 36 A CA 1.731 53.848 52.037 0.135 0.000 0.628 36 A CB -1.126 17.944 19.000 0.116 0.000 0.814 36 A HN 1.040 nan 8.150 nan 0.000 0.444 37 E N -0.224 120.012 120.200 0.061 0.000 2.047 37 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 37 E C 0.783 177.420 176.600 0.062 0.000 0.987 37 E CA 0.310 56.727 56.400 0.028 0.000 0.799 37 E CB -0.224 29.496 29.700 0.034 0.000 0.752 37 E HN 0.634 nan 8.360 nan 0.000 0.449 41 L N 0.689 121.870 121.223 -0.070 0.000 2.027 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 41 L C 2.233 179.192 176.870 0.148 0.000 1.074 41 L CA 1.954 56.789 54.840 -0.007 0.000 0.745 41 L CB -0.480 41.603 42.059 0.041 0.000 0.898 41 L HN 0.417 nan 8.230 nan 0.000 0.433 42 H N -1.622 117.612 119.070 0.273 0.000 2.387 42 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 42 H C 2.385 178.047 175.328 0.557 0.000 1.099 42 H CA 1.668 58.021 56.048 0.507 0.000 1.315 42 H CB 0.276 30.478 29.762 0.733 0.000 1.380 42 H HN 0.358 nan 8.280 nan 0.000 0.513 43 H N 0.133 119.433 119.070 0.382 0.000 2.287 43 H HA -0.041 4.515 4.556 -0.000 0.000 0.309 43 H C 2.084 177.495 175.328 0.138 0.000 1.059 43 H CA 1.113 57.307 56.048 0.244 0.000 1.357 43 H CB 0.289 30.019 29.762 -0.054 0.000 1.409 43 H HN 0.436 nan 8.280 nan 0.000 0.515 44 Q N -0.109 119.662 119.800 -0.048 0.000 2.167 44 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 44 Q C 1.990 177.886 176.000 -0.174 0.000 0.970 44 Q CA 0.984 56.697 55.803 -0.149 0.000 0.855 44 Q CB 0.410 29.096 28.738 -0.087 0.000 0.911 44 Q HN 0.285 nan 8.270 nan 0.000 0.438 45 K N -0.635 119.649 120.400 -0.193 0.000 2.167 45 K HA 0.051 4.370 4.320 -0.000 0.000 0.214 45 K C 1.946 178.319 176.600 -0.380 0.000 1.024 45 K CA 0.757 56.850 56.287 -0.324 0.000 0.951 45 K CB -0.699 31.511 32.500 -0.484 0.000 0.907 45 K HN 0.215 nan 8.250 nan 0.000 0.459 46 H N 0.565 119.502 119.070 -0.221 0.000 2.267 46 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 46 H C 2.273 177.273 175.328 -0.547 0.000 1.080 46 H CA 1.901 57.689 56.048 -0.433 0.000 1.278 46 H CB -0.622 28.858 29.762 -0.470 0.000 1.365 46 H HN 0.470 nan 8.280 nan 0.000 0.489 47 H N 0.385 119.361 119.070 -0.157 0.000 2.319 47 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 47 H C 2.537 177.784 175.328 -0.135 0.000 1.092 47 H CA 1.438 57.422 56.048 -0.108 0.000 1.302 47 H CB 0.353 30.253 29.762 0.229 0.000 1.373 47 H HN 0.190 nan 8.280 nan 0.000 0.497 48 Q N 0.579 120.304 119.800 -0.124 0.000 2.096 48 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 48 Q C 2.492 178.388 176.000 -0.174 0.000 0.982 48 Q CA 1.857 57.539 55.803 -0.202 0.000 0.850 48 Q CB -0.810 27.798 28.738 -0.218 0.000 0.901 48 Q HN 0.573 nan 8.270 nan 0.000 0.422 49 G N -1.010 107.633 108.800 -0.263 0.000 2.440 49 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 49 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 49 G C 0.820 175.639 174.900 -0.134 0.000 1.154 49 G CA 1.115 46.062 45.100 -0.256 0.000 0.767 49 G HN 0.452 nan 8.290 nan 0.000 0.552 50 Y N 0.362 120.748 120.300 0.143 0.000 2.314 50 Y HA 0.053 4.603 4.550 -0.000 0.000 0.293 50 Y C 2.900 178.824 175.900 0.039 0.000 1.129 50 Y CA -0.069 58.173 58.100 0.237 0.000 1.201 50 Y CB -0.830 37.691 38.460 0.101 0.000 0.999 50 Y HN 0.048 nan 8.280 nan 0.000 0.541 51 V N 0.627 120.580 119.914 0.065 0.000 2.307 51 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 51 V C 1.974 178.011 176.094 -0.096 0.000 1.045 51 V CA 2.003 64.226 62.300 -0.128 0.000 1.024 51 V CB -0.542 31.158 31.823 -0.204 0.000 0.651 51 V HN 0.430 nan 8.190 nan 0.000 0.449 52 N N 1.006 119.645 118.700 -0.103 0.000 2.120 52 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 52 N C 1.911 177.315 175.510 -0.176 0.000 1.024 52 N CA 1.673 54.655 53.050 -0.112 0.000 0.852 52 N CB -0.794 37.628 38.487 -0.108 0.000 1.003 52 N HN 0.517 nan 8.380 nan 0.000 0.424 53 G N 0.724 109.309 108.800 -0.359 0.000 2.418 53 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 53 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 53 G C 1.689 176.361 174.900 -0.381 0.000 1.158 53 G CA 1.216 45.800 45.100 -0.859 0.000 0.771 53 G HN 0.453 nan 8.290 nan 0.000 0.545 54 A N 1.384 124.126 122.820 -0.129 0.000 1.877 54 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 54 A C 2.293 179.912 177.584 0.059 0.000 1.186 54 A CA 1.895 53.944 52.037 0.020 0.000 0.620 54 A CB -0.471 18.478 19.000 -0.084 0.000 0.822 54 A HN 0.365 nan 8.150 nan 0.000 0.443 55 N N 0.443 119.171 118.700 0.045 0.000 2.188 55 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 55 N C 1.893 177.425 175.510 0.038 0.000 1.018 55 N CA 1.476 54.568 53.050 0.071 0.000 0.858 55 N CB -0.559 37.952 38.487 0.041 0.000 0.989 55 N HN 0.477 nan 8.380 nan 0.000 0.426 56 A N 1.063 123.880 122.820 -0.006 0.000 1.972 56 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 56 A C 2.366 179.969 177.584 0.033 0.000 1.169 56 A CA 1.787 53.824 52.037 -0.000 0.000 0.635 56 A CB -0.576 18.404 19.000 -0.033 0.000 0.810 56 A HN 0.329 nan 8.150 nan 0.000 0.446 57 A N -0.308 122.542 122.820 0.050 0.000 1.897 57 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 57 A C 2.106 179.745 177.584 0.092 0.000 1.181 57 A CA 1.269 53.356 52.037 0.083 0.000 0.620 57 A CB -0.528 18.544 19.000 0.120 0.000 0.821 57 A HN 0.450 nan 8.150 nan 0.000 0.443 58 L N -0.683 120.602 121.223 0.102 0.000 2.131 58 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 58 L C 2.592 179.516 176.870 0.090 0.000 1.092 58 L CA 1.545 56.453 54.840 0.112 0.000 0.759 58 L CB -0.407 41.734 42.059 0.137 0.000 0.903 58 L HN 0.447 nan 8.230 nan 0.000 0.435 59 E N 1.020 121.263 120.200 0.071 0.000 2.051 59 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 59 E C 2.074 178.718 176.600 0.073 0.000 0.991 59 E CA 1.613 58.048 56.400 0.059 0.000 0.799 59 E CB 0.025 29.750 29.700 0.041 0.000 0.748 59 E HN 0.270 nan 8.360 nan 0.000 0.449 60 K N -0.167 120.279 120.400 0.076 0.000 2.032 60 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 60 K C 2.312 178.995 176.600 0.138 0.000 1.048 60 K CA 1.506 57.846 56.287 0.089 0.000 0.927 60 K CB -0.287 32.253 32.500 0.066 0.000 0.712 60 K HN 0.171 nan 8.250 nan 0.000 0.441 61 L N 0.898 122.206 121.223 0.141 0.000 2.131 61 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 61 L C 2.581 179.580 176.870 0.215 0.000 1.092 61 L CA 1.159 56.126 54.840 0.212 0.000 0.759 61 L CB -0.279 41.879 42.059 0.165 0.000 0.903 61 L HN 0.283 nan 8.230 nan 0.000 0.435 62 E N 0.429 120.708 120.200 0.132 0.000 2.047 62 E HA -0.224 4.125 4.350 -0.000 0.000 0.191 62 E C 2.145 178.787 176.600 0.070 0.000 0.987 62 E CA 1.104 57.554 56.400 0.084 0.000 0.799 62 E CB 0.171 29.906 29.700 0.059 0.000 0.752 62 E HN 0.374 nan 8.360 nan 0.000 0.449 63 K N -0.133 120.321 120.400 0.091 0.000 2.097 63 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 63 K C 2.076 178.736 176.600 0.100 0.000 1.049 63 K CA 1.265 57.598 56.287 0.078 0.000 0.933 63 K CB -0.298 32.250 32.500 0.081 0.000 0.717 63 K HN 0.170 nan 8.250 nan 0.000 0.442 64 F N 2.213 122.175 119.950 0.020 0.000 2.102 64 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 64 F C 2.001 177.811 175.800 0.018 0.000 1.105 64 F CA 1.346 59.358 58.000 0.019 0.000 1.239 64 F CB -0.194 38.819 39.000 0.023 0.000 0.991 64 F HN -0.188 nan 8.300 nan 0.000 0.474 65 R N 0.488 120.789 120.500 -0.332 0.000 2.127 65 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 65 R C 1.841 177.974 176.300 -0.277 0.000 1.134 65 R CA 1.568 57.410 56.100 -0.430 0.000 0.975 65 R CB -0.372 29.853 30.300 -0.125 0.000 0.865 65 R HN 0.314 nan 8.270 nan 0.000 0.447 66 K N -0.254 120.057 120.400 -0.150 0.000 2.505 66 K HA 0.067 4.387 4.320 -0.000 0.000 0.192 66 K C 0.802 177.342 176.600 -0.100 0.000 1.025 66 K CA 0.515 56.745 56.287 -0.097 0.000 1.086 66 K CB 0.592 33.066 32.500 -0.043 0.000 0.840 66 K HN 0.390 nan 8.250 nan 0.000 0.514 67 G N 2.011 110.717 108.800 -0.157 0.000 2.175 67 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.265 67 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.265 67 G C 0.405 175.286 174.900 -0.032 0.000 0.979 67 G CA 0.523 45.558 45.100 -0.109 0.000 0.663 67 G HN 0.524 nan 8.290 nan 0.000 0.533 68 E N 0.185 120.377 120.200 -0.013 0.000 2.512 68 E HA 0.459 4.809 4.350 -0.000 0.000 0.195 68 E C 0.934 177.562 176.600 0.046 0.000 1.083 68 E CA 0.614 57.024 56.400 0.016 0.000 0.873 68 E CB 0.083 29.793 29.700 0.016 0.000 0.897 68 E HN 1.246 nan 8.360 nan 0.000 0.514 69 A N 0.555 123.421 122.820 0.078 0.000 2.489 69 A HA 0.270 4.590 4.320 -0.000 0.000 0.293 69 A C -1.475 176.225 177.584 0.193 0.000 1.004 69 A CA -0.988 51.115 52.037 0.110 0.000 0.626 69 A CB 0.969 20.030 19.000 0.102 0.000 1.345 69 A HN -0.065 nan 8.150 nan 0.000 0.447 70 Q N -0.067 119.824 119.800 0.152 0.000 2.193 70 Q HA 0.763 5.103 4.340 -0.000 0.000 0.246 70 Q C -0.695 175.356 176.000 0.085 0.000 0.959 70 Q CA -0.373 55.527 55.803 0.162 0.000 0.904 70 Q CB 2.153 30.943 28.738 0.086 0.000 1.238 70 Q HN 0.833 nan 8.270 nan 0.000 0.469 71 I N 0.214 120.752 120.570 -0.053 0.000 2.802 71 I HA 0.174 4.344 4.170 -0.000 0.000 0.298 71 I C -1.272 174.741 176.117 -0.173 0.000 1.176 71 I CA -0.702 60.501 61.300 -0.161 0.000 1.025 71 I CB 2.445 40.226 38.000 -0.366 0.000 1.243 71 I HN 0.473 nan 8.210 nan 0.000 0.424 72 D N 6.400 126.733 120.400 -0.112 0.000 2.522 72 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 72 D C 0.871 177.106 176.300 -0.107 0.000 1.149 72 D CA -0.186 53.763 54.000 -0.085 0.000 0.981 72 D CB 0.568 41.342 40.800 -0.043 0.000 1.041 72 D HN 0.489 nan 8.370 nan 0.000 0.518 73 I N 3.666 124.142 120.570 -0.157 0.000 2.163 73 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 73 I C 2.238 178.312 176.117 -0.072 0.000 1.085 73 I CA 1.445 62.652 61.300 -0.155 0.000 1.347 73 I CB -0.211 37.675 38.000 -0.190 0.000 1.044 73 I HN 0.413 nan 8.210 nan 0.000 0.408 74 R N 0.303 120.772 120.500 -0.050 0.000 2.091 74 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 74 R C 2.221 178.516 176.300 -0.009 0.000 1.136 74 R CA 1.656 57.743 56.100 -0.022 0.000 0.959 74 R CB -0.432 29.857 30.300 -0.019 0.000 0.856 74 R HN 0.439 nan 8.270 nan 0.000 0.437 75 A N 0.190 123.002 122.820 -0.013 0.000 1.898 75 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 75 A C 2.251 179.848 177.584 0.023 0.000 1.181 75 A CA 1.542 53.581 52.037 0.002 0.000 0.620 75 A CB -0.463 18.536 19.000 -0.003 0.000 0.819 75 A HN 0.232 nan 8.150 nan 0.000 0.442 76 V N 0.186 120.107 119.914 0.011 0.000 2.427 76 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 76 V C 2.477 178.606 176.094 0.058 0.000 1.051 76 V CA 1.678 63.999 62.300 0.035 0.000 1.048 76 V CB -0.690 31.137 31.823 0.007 0.000 0.666 76 V HN 0.538 nan 8.190 nan 0.000 0.456 77 L N -0.780 120.465 121.223 0.037 0.000 2.156 77 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 77 L C 2.747 179.662 176.870 0.074 0.000 1.095 77 L CA 1.257 56.129 54.840 0.053 0.000 0.770 77 L CB -0.544 41.534 42.059 0.031 0.000 0.914 77 L HN 0.219 nan 8.230 nan 0.000 0.439 78 R N 0.139 120.677 120.500 0.063 0.000 2.081 78 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 78 R C 1.924 178.299 176.300 0.125 0.000 1.131 78 R CA 1.579 57.724 56.100 0.074 0.000 0.960 78 R CB -0.207 30.116 30.300 0.038 0.000 0.856 78 R HN 0.360 nan 8.270 nan 0.000 0.436 79 D N 0.630 121.113 120.400 0.138 0.000 2.097 79 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 79 D C 1.865 178.357 176.300 0.320 0.000 0.984 79 D CA 0.870 55.015 54.000 0.241 0.000 0.826 79 D CB -0.291 40.656 40.800 0.244 0.000 0.973 79 D HN 0.057 nan 8.370 nan 0.000 0.460 80 L N 0.844 122.198 121.223 0.218 0.000 2.042 80 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 80 L C 2.321 179.285 176.870 0.156 0.000 1.076 80 L CA 1.713 56.663 54.840 0.184 0.000 0.749 80 L CB -0.925 41.210 42.059 0.126 0.000 0.893 80 L HN -0.083 nan 8.230 nan 0.000 0.432 81 S N -1.142 114.643 115.700 0.142 0.000 2.351 81 S HA -0.286 4.184 4.470 -0.000 0.000 0.220 81 S C 2.051 176.731 174.600 0.132 0.000 1.035 81 S CA 1.689 59.959 58.200 0.116 0.000 1.031 81 S CB -0.802 62.468 63.200 0.116 0.000 0.928 81 S HN 0.553 nan 8.310 nan 0.000 0.433 82 F N 1.553 121.523 119.950 0.033 0.000 2.065 82 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 82 F C 2.157 177.946 175.800 -0.018 0.000 1.112 82 F CA 2.561 60.561 58.000 0.000 0.000 1.212 82 F CB -0.906 38.044 39.000 -0.083 0.000 0.975 82 F HN 0.402 nan 8.300 nan 0.000 0.476 83 H N -0.874 118.294 119.070 0.162 0.000 2.326 83 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 83 H C 1.988 177.259 175.328 -0.095 0.000 1.081 83 H CA 1.580 57.658 56.048 0.050 0.000 1.334 83 H CB -0.379 29.524 29.762 0.235 0.000 1.385 83 H HN 0.331 nan 8.280 nan 0.000 0.504 84 L N 0.896 122.131 121.223 0.020 0.000 2.042 84 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 84 L C 1.434 178.202 176.870 -0.170 0.000 1.076 84 L CA 1.799 56.557 54.840 -0.136 0.000 0.749 84 L CB -0.518 41.461 42.059 -0.134 0.000 0.893 84 L HN 0.192 nan 8.230 nan 0.000 0.432 85 N N -0.791 117.795 118.700 -0.189 0.000 2.188 85 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 85 N C 1.790 177.023 175.510 -0.461 0.000 1.018 85 N CA 1.050 53.940 53.050 -0.266 0.000 0.858 85 N CB -0.434 37.979 38.487 -0.124 0.000 0.989 85 N HN 0.508 nan 8.380 nan 0.000 0.426 86 G N -0.155 108.246 108.800 -0.666 0.000 2.442 86 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 86 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 86 G C 1.358 175.970 174.900 -0.481 0.000 1.141 86 G CA 1.153 45.513 45.100 -1.234 0.000 0.763 86 G HN 0.385 nan 8.290 nan 0.000 0.554 87 H N 0.839 119.738 119.070 -0.286 0.000 2.299 87 H HA 0.093 4.649 4.556 -0.000 0.000 0.302 87 H C 2.498 177.765 175.328 -0.102 0.000 1.078 87 H CA 1.446 57.469 56.048 -0.041 0.000 1.323 87 H CB -0.335 29.416 29.762 -0.019 0.000 1.381 87 H HN 0.324 nan 8.280 nan 0.000 0.498 88 I N -0.040 120.312 120.570 -0.364 0.000 2.142 88 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 88 I C 2.430 178.287 176.117 -0.434 0.000 1.078 88 I CA 1.189 62.242 61.300 -0.411 0.000 1.343 88 I CB -0.317 37.484 38.000 -0.332 0.000 1.046 88 I HN 0.233 nan 8.210 nan 0.000 0.405 89 L N -0.321 120.547 121.223 -0.591 0.000 2.083 89 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 89 L C 2.589 179.011 176.870 -0.747 0.000 1.083 89 L CA 1.516 55.824 54.840 -0.887 0.000 0.752 89 L CB -0.848 40.211 42.059 -1.668 0.000 0.899 89 L HN 0.312 nan 8.230 nan 0.000 0.433 90 H N -1.202 117.492 119.070 -0.627 0.000 2.395 90 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 90 H C 2.542 177.498 175.328 -0.621 0.000 1.070 90 H CA 1.421 57.047 56.048 -0.703 0.000 1.356 90 H CB 0.045 29.159 29.762 -1.079 0.000 1.401 90 H HN 0.164 nan 8.280 nan 0.000 0.524 91 S N -0.090 115.506 115.700 -0.174 0.000 2.383 91 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 91 S C 2.118 176.735 174.600 0.028 0.000 1.030 91 S CA 1.208 59.466 58.200 0.097 0.000 1.002 91 S CB -0.130 63.065 63.200 -0.008 0.000 0.829 91 S HN 0.324 nan 8.310 nan 0.000 0.467 92 I N 0.028 120.546 120.570 -0.086 0.000 2.406 92 I HA -0.079 4.091 4.170 -0.000 0.000 0.249 92 I C 2.081 178.228 176.117 0.051 0.000 1.122 92 I CA 0.711 61.995 61.300 -0.026 0.000 1.431 92 I CB -0.297 37.656 38.000 -0.079 0.000 1.087 92 I HN 0.187 nan 8.210 nan 0.000 0.424 93 F N 1.477 121.296 119.950 -0.218 0.000 2.065 93 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 93 F C 2.086 177.906 175.800 0.033 0.000 1.112 93 F CA 1.478 59.384 58.000 -0.155 0.000 1.212 93 F CB -0.729 38.013 39.000 -0.430 0.000 0.975 93 F HN 0.040 nan 8.300 nan 0.000 0.476 94 W N 1.421 122.780 121.300 0.099 0.000 2.332 94 W HA -0.176 4.484 4.660 -0.000 0.000 0.321 94 W C -0.122 176.401 176.519 0.006 0.000 1.219 94 W CA 0.879 58.220 57.345 -0.007 0.000 1.277 94 W CB -2.289 27.181 29.460 0.016 0.000 1.161 94 W HN 0.033 nan 8.180 nan 0.000 0.476 95 P HA -0.100 nan 4.420 nan 0.000 0.226 95 P C -0.184 177.174 177.300 0.097 0.000 1.153 95 P CA 1.117 64.302 63.100 0.141 0.000 0.777 95 P CB -0.273 31.486 31.700 0.098 0.000 0.794 99 P HA 0.243 nan 4.420 nan 0.000 0.267 99 P C -2.452 174.818 177.300 -0.050 0.000 1.195 99 P CA -0.135 62.885 63.100 -0.133 0.000 0.773 99 P CB -0.244 31.406 31.700 -0.084 0.000 0.837 100 P HA -0.003 nan 4.420 nan 0.000 0.266 100 P C 1.080 178.396 177.300 0.026 0.000 1.193 100 P CA 1.429 64.558 63.100 0.048 0.000 0.770 100 P CB 0.130 31.937 31.700 0.179 0.000 0.836 101 G N 1.732 110.542 108.800 0.017 0.000 3.586 101 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.212 101 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.212 101 G C 1.374 176.277 174.900 0.005 0.000 1.411 101 G CA 0.418 45.526 45.100 0.014 0.000 0.898 101 G HN 0.575 nan 8.290 nan 0.000 0.575 102 K N 2.534 122.934 120.400 0.000 0.000 2.076 102 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 102 K C 1.584 178.179 176.600 -0.008 0.000 1.051 102 K CA 1.736 58.023 56.287 0.001 0.000 0.949 102 K CB -0.751 31.750 32.500 0.002 0.000 0.726 102 K HN 0.698 nan 8.250 nan 0.000 0.443 103 G N -0.844 107.934 108.800 -0.037 0.000 2.511 103 G HA2 0.493 4.453 3.960 -0.000 0.000 0.316 103 G HA3 0.493 4.453 3.960 -0.000 0.000 0.316 103 G C -0.222 174.645 174.900 -0.055 0.000 1.210 103 G CA 0.039 45.094 45.100 -0.075 0.000 0.969 103 G HN 0.506 nan 8.290 nan 0.000 0.492 104 G N -1.669 107.091 108.800 -0.066 0.000 2.698 104 G HA2 0.510 4.470 3.960 -0.000 0.000 0.225 104 G HA3 0.510 4.470 3.960 -0.000 0.000 0.225 104 G C 0.780 175.751 174.900 0.119 0.000 1.345 104 G CA 0.486 45.584 45.100 -0.003 0.000 0.871 104 G HN 2.870 nan 8.290 nan 0.000 0.540 105 G N -1.218 107.623 108.800 0.069 0.000 2.796 105 G HA2 0.143 4.103 3.960 -0.000 0.000 0.226 105 G HA3 0.143 4.103 3.960 -0.000 0.000 0.226 105 G C 0.006 174.801 174.900 -0.175 0.000 1.381 105 G CA 0.780 45.866 45.100 -0.023 0.000 0.867 105 G HN 1.297 nan 8.290 nan 0.000 0.552 106 K N 1.395 121.523 120.400 -0.453 0.000 2.098 106 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 106 K C -1.807 174.085 176.600 -1.180 0.000 0.999 106 K CA -1.054 54.611 56.287 -1.036 0.000 0.924 106 K CB 1.153 33.169 32.500 -0.806 0.000 1.028 106 K HN 0.497 nan 8.250 nan 0.000 0.466 107 P HA 0.202 nan 4.420 nan 0.000 0.279 107 P C -0.599 176.312 177.300 -0.648 0.000 1.252 107 P CA -0.390 61.928 63.100 -1.304 0.000 0.811 107 P CB 1.444 32.152 31.700 -1.653 0.000 1.035 108 G N -1.256 107.324 108.800 -0.367 0.000 3.222 108 G HA2 0.631 4.591 3.960 -0.000 0.000 0.263 108 G HA3 0.631 4.591 3.960 -0.000 0.000 0.263 108 G C 0.005 174.821 174.900 -0.140 0.000 1.312 108 G CA -0.294 44.670 45.100 -0.225 0.000 0.934 108 G HN 0.773 nan 8.290 nan 0.000 0.577 109 G N -0.364 108.381 108.800 -0.092 0.000 2.598 109 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.269 109 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.269 109 G C 1.080 175.951 174.900 -0.048 0.000 1.289 109 G CA 0.633 45.701 45.100 -0.055 0.000 0.926 109 G HN 0.711 nan 8.290 nan 0.000 0.567 110 K N -0.769 119.618 120.400 -0.022 0.000 2.097 110 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 110 K C 2.590 179.196 176.600 0.010 0.000 1.049 110 K CA 1.555 57.838 56.287 -0.006 0.000 0.933 110 K CB -0.330 32.171 32.500 0.001 0.000 0.717 110 K HN 0.458 nan 8.250 nan 0.000 0.442 111 I N 1.509 122.086 120.570 0.012 0.000 2.226 111 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 111 I C 2.065 178.150 176.117 -0.053 0.000 1.100 111 I CA 1.274 62.593 61.300 0.031 0.000 1.374 111 I CB -0.457 37.598 38.000 0.093 0.000 1.057 111 I HN 0.096 nan 8.210 nan 0.000 0.413 112 A N -0.086 122.656 122.820 -0.129 0.000 1.877 112 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 112 A C 1.994 179.520 177.584 -0.095 0.000 1.186 112 A CA 2.246 54.168 52.037 -0.192 0.000 0.620 112 A CB -1.140 17.723 19.000 -0.228 0.000 0.822 112 A HN 0.488 nan 8.150 nan 0.000 0.443 113 D N -0.069 120.294 120.400 -0.062 0.000 2.117 113 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 113 D C 1.851 178.134 176.300 -0.028 0.000 0.987 113 D CA 1.027 55.000 54.000 -0.045 0.000 0.829 113 D CB -0.197 40.579 40.800 -0.040 0.000 0.961 113 D HN 0.425 nan 8.370 nan 0.000 0.460 114 L N 0.078 121.324 121.223 0.038 0.000 2.156 114 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 114 L C 2.265 179.284 176.870 0.249 0.000 1.095 114 L CA 0.493 55.411 54.840 0.130 0.000 0.770 114 L CB -0.221 42.042 42.059 0.340 0.000 0.914 114 L HN 0.089 nan 8.230 nan 0.000 0.439 115 I N 0.231 120.916 120.570 0.192 0.000 2.252 115 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 115 I C 2.137 178.430 176.117 0.293 0.000 1.102 115 I CA 1.078 62.537 61.300 0.266 0.000 1.385 115 I CB -0.267 37.671 38.000 -0.103 0.000 1.064 115 I HN 0.347 nan 8.210 nan 0.000 0.414 116 N N 0.864 119.628 118.700 0.107 0.000 2.188 116 N HA -0.203 4.537 4.740 -0.000 0.000 0.184 116 N C 1.722 177.239 175.510 0.012 0.000 1.018 116 N CA 1.088 54.179 53.050 0.069 0.000 0.858 116 N CB -0.279 38.209 38.487 0.001 0.000 0.989 116 N HN 0.356 nan 8.380 nan 0.000 0.426 117 K N -0.136 120.197 120.400 -0.111 0.000 2.025 117 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 117 K C 1.229 177.602 176.600 -0.379 0.000 1.049 117 K CA 1.172 57.253 56.287 -0.342 0.000 0.933 117 K CB -0.084 32.017 32.500 -0.664 0.000 0.714 117 K HN 0.023 nan 8.250 nan 0.000 0.438 118 F N -0.841 119.120 119.950 0.017 0.000 2.473 118 F HA 0.117 4.644 4.527 -0.000 0.000 0.294 118 F C 1.277 176.829 175.800 -0.414 0.000 1.103 118 F CA 0.395 58.269 58.000 -0.211 0.000 1.442 118 F CB 0.147 38.967 39.000 -0.300 0.000 1.097 118 F HN -0.041 nan 8.300 nan 0.000 0.547 119 F N -1.204 118.892 119.950 0.244 0.000 2.706 119 F HA 0.450 4.977 4.527 -0.000 0.000 0.308 119 F C 1.938 177.814 175.800 0.126 0.000 1.095 119 F CA 0.338 58.465 58.000 0.213 0.000 1.244 119 F CB 0.169 39.355 39.000 0.310 0.000 1.063 119 F HN 0.039 nan 8.300 nan 0.000 0.582 120 G N 0.647 109.572 108.800 0.208 0.000 2.417 120 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 120 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 120 G C 0.359 175.329 174.900 0.118 0.000 1.103 120 G CA 0.357 45.529 45.100 0.120 0.000 0.647 120 G HN 0.839 nan 8.290 nan 0.000 0.512 121 S N -1.648 114.156 115.700 0.174 0.000 2.595 121 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 121 S C 0.233 174.943 174.600 0.183 0.000 1.145 121 S CA 0.378 58.660 58.200 0.136 0.000 0.825 121 S CB 0.832 64.082 63.200 0.083 0.000 1.107 121 S HN 1.347 nan 8.310 nan 0.000 0.461 122 F N 2.028 121.970 119.950 -0.013 0.000 2.134 122 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 122 F C 1.937 177.736 175.800 -0.001 0.000 1.097 122 F CA 2.177 60.153 58.000 -0.041 0.000 1.264 122 F CB -0.647 38.242 39.000 -0.184 0.000 1.001 122 F HN 0.761 nan 8.300 nan 0.000 0.479 123 E N 0.474 120.558 120.200 -0.194 0.000 2.085 123 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 123 E C 2.048 178.506 176.600 -0.237 0.000 0.994 123 E CA 1.627 57.845 56.400 -0.304 0.000 0.801 123 E CB -0.389 29.238 29.700 -0.121 0.000 0.743 123 E HN 0.242 nan 8.360 nan 0.000 0.453 124 K N 0.307 120.668 120.400 -0.066 0.000 2.103 124 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 124 K C 1.796 178.406 176.600 0.016 0.000 1.052 124 K CA 0.893 57.190 56.287 0.016 0.000 0.945 124 K CB -0.534 32.041 32.500 0.125 0.000 0.722 124 K HN 0.199 nan 8.250 nan 0.000 0.443 125 F N 1.204 121.072 119.950 -0.137 0.000 2.134 125 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 125 F C 1.715 177.333 175.800 -0.303 0.000 1.097 125 F CA 1.613 59.398 58.000 -0.359 0.000 1.264 125 F CB -0.155 38.529 39.000 -0.526 0.000 1.001 125 F HN -0.042 nan 8.300 nan 0.000 0.479 126 K N 0.219 120.149 120.400 -0.783 0.000 2.097 126 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 126 K C 2.258 178.622 176.600 -0.392 0.000 1.049 126 K CA 1.613 57.333 56.287 -0.944 0.000 0.933 126 K CB -0.286 31.443 32.500 -1.285 0.000 0.717 126 K HN 0.457 nan 8.250 nan 0.000 0.442 127 E N 0.729 120.764 120.200 -0.276 0.000 2.047 127 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 127 E C 1.918 178.490 176.600 -0.047 0.000 0.987 127 E CA 1.171 57.507 56.400 -0.106 0.000 0.799 127 E CB 0.126 29.783 29.700 -0.073 0.000 0.752 127 E HN 0.277 nan 8.360 nan 0.000 0.449 128 E N -0.428 119.737 120.200 -0.057 0.000 2.051 128 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 128 E C 1.932 178.522 176.600 -0.016 0.000 0.991 128 E CA 1.081 57.487 56.400 0.010 0.000 0.799 128 E CB -0.228 29.556 29.700 0.140 0.000 0.748 128 E HN 0.242 nan 8.360 nan 0.000 0.449 129 F N 0.692 120.473 119.950 -0.281 0.000 2.146 129 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 129 F C 2.623 178.397 175.800 -0.044 0.000 1.096 129 F CA 1.665 59.552 58.000 -0.189 0.000 1.275 129 F CB -0.562 38.231 39.000 -0.346 0.000 1.008 129 F HN -0.000 nan 8.300 nan 0.000 0.480 130 S N -0.379 115.513 115.700 0.321 0.000 2.353 130 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 130 S C 2.109 176.725 174.600 0.028 0.000 1.035 130 S CA 1.444 59.795 58.200 0.253 0.000 1.025 130 S CB -0.377 62.995 63.200 0.287 0.000 0.902 130 S HN 0.439 nan 8.310 nan 0.000 0.440 131 Q N 0.721 120.521 119.800 0.001 0.000 2.096 131 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 131 Q C 2.513 178.462 176.000 -0.085 0.000 0.982 131 Q CA 1.600 57.381 55.803 -0.036 0.000 0.850 131 Q CB -0.996 27.729 28.738 -0.022 0.000 0.901 131 Q HN 0.641 nan 8.270 nan 0.000 0.422 132 A N 0.997 123.742 122.820 -0.125 0.000 1.883 132 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 132 A C 2.330 179.779 177.584 -0.224 0.000 1.186 132 A CA 2.220 54.151 52.037 -0.177 0.000 0.624 132 A CB -0.778 18.077 19.000 -0.241 0.000 0.822 132 A HN 0.388 nan 8.150 nan 0.000 0.444 133 A N -0.246 122.398 122.820 -0.293 0.000 1.858 133 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 133 A C 2.114 179.571 177.584 -0.213 0.000 1.190 133 A CA 1.869 53.724 52.037 -0.304 0.000 0.617 133 A CB -0.502 18.279 19.000 -0.366 0.000 0.827 133 A HN 0.536 nan 8.150 nan 0.000 0.443 134 K N -0.149 120.153 120.400 -0.164 0.000 2.147 134 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 134 K C 0.521 177.054 176.600 -0.111 0.000 1.049 134 K CA 1.262 57.471 56.287 -0.130 0.000 0.936 134 K CB -0.133 32.315 32.500 -0.087 0.000 0.722 134 K HN 0.394 nan 8.250 nan 0.000 0.446 135 N N 0.971 119.607 118.700 -0.107 0.000 2.327 135 N HA 0.040 4.780 4.740 -0.000 0.000 0.231 135 N C -0.798 174.649 175.510 -0.105 0.000 1.130 135 N CA 0.078 53.074 53.050 -0.092 0.000 0.845 135 N CB 0.755 39.198 38.487 -0.073 0.000 1.073 135 N HN -0.110 nan 8.380 nan 0.000 0.496 136 V N 1.400 121.237 119.914 -0.129 0.000 2.521 136 V HA 0.004 4.124 4.120 -0.000 0.000 0.286 136 V C 0.782 176.795 176.094 -0.134 0.000 1.034 136 V CA -0.231 61.986 62.300 -0.139 0.000 1.045 136 V CB 1.091 32.815 31.823 -0.165 0.000 0.974 136 V HN 0.204 nan 8.190 nan 0.000 0.480 137 E N 4.186 124.308 120.200 -0.129 0.000 2.194 137 E HA 0.494 4.844 4.350 -0.000 0.000 0.284 137 E C 0.731 177.230 176.600 -0.169 0.000 1.035 137 E CA 0.723 57.047 56.400 -0.127 0.000 0.836 137 E CB 0.581 30.218 29.700 -0.105 0.000 1.070 137 E HN 0.953 nan 8.360 nan 0.000 0.401 138 G N 2.352 111.043 108.800 -0.181 0.000 2.498 138 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.245 138 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.245 138 G C -0.221 174.471 174.900 -0.347 0.000 1.204 138 G CA -0.272 44.676 45.100 -0.252 0.000 0.933 138 G HN 1.055 nan 8.290 nan 0.000 0.574 139 V N -1.187 118.393 119.914 -0.556 0.000 2.713 139 V HA 1.023 5.143 4.120 -0.000 0.000 0.307 139 V C 0.895 176.558 176.094 -0.718 0.000 1.052 139 V CA 0.823 62.608 62.300 -0.858 0.000 0.967 139 V CB 0.898 31.653 31.823 -1.781 0.000 1.019 139 V HN 2.800 nan 8.190 nan 0.000 0.459 140 G N 1.417 109.892 108.800 -0.542 0.000 2.356 140 G HA2 0.488 4.448 3.960 -0.000 0.000 0.281 140 G HA3 0.488 4.448 3.960 -0.000 0.000 0.281 140 G C -2.458 172.398 174.900 -0.075 0.000 1.246 140 G CA -0.543 44.494 45.100 -0.106 0.000 0.889 140 G HN 0.862 nan 8.290 nan 0.000 0.486 141 W N -0.581 120.655 121.300 -0.107 0.000 3.062 141 W HA 0.789 5.449 4.660 -0.000 0.000 0.336 141 W C -0.059 176.309 176.519 -0.251 0.000 1.224 141 W CA -0.418 56.827 57.345 -0.167 0.000 1.159 141 W CB 2.137 31.517 29.460 -0.135 0.000 1.454 141 W HN 0.989 nan 8.180 nan 0.000 0.569 142 A N 2.666 125.419 122.820 -0.113 0.000 2.331 142 A HA 0.917 5.237 4.320 -0.000 0.000 0.320 142 A C -0.953 176.452 177.584 -0.298 0.000 1.138 142 A CA -0.740 51.044 52.037 -0.423 0.000 0.790 142 A CB 0.460 18.916 19.000 -0.906 0.000 1.206 142 A HN 0.725 nan 8.150 nan 0.000 0.470 143 I N -0.032 120.456 120.570 -0.137 0.000 2.828 143 I HA 0.804 4.974 4.170 -0.000 0.000 0.302 143 I C -1.371 174.938 176.117 0.320 0.000 1.101 143 I CA -1.227 60.176 61.300 0.172 0.000 1.031 143 I CB 2.081 40.162 38.000 0.136 0.000 1.231 143 I HN 0.501 nan 8.210 nan 0.000 0.427 144 L N 6.602 128.134 121.223 0.515 0.000 2.305 144 L HA 0.789 5.129 4.340 -0.000 0.000 0.284 144 L C -0.570 176.499 176.870 0.333 0.000 1.013 144 L CA -0.374 54.774 54.840 0.512 0.000 0.819 144 L CB 1.537 43.979 42.059 0.640 0.000 1.227 144 L HN 0.664 nan 8.230 nan 0.000 0.417 145 V N 2.531 122.607 119.914 0.270 0.000 3.046 145 V HA 0.587 4.707 4.120 -0.000 0.000 0.316 145 V C -1.339 174.877 176.094 0.203 0.000 1.104 145 V CA -0.888 61.533 62.300 0.201 0.000 1.006 145 V CB 1.658 33.558 31.823 0.128 0.000 1.058 145 V HN 0.735 nan 8.190 nan 0.000 0.440 146 Y N 1.408 121.749 120.300 0.070 0.000 2.335 146 Y HA 0.566 5.115 4.550 -0.000 0.000 0.339 146 Y C 0.209 176.115 175.900 0.009 0.000 0.987 146 Y CA -0.497 57.623 58.100 0.035 0.000 1.140 146 Y CB 1.373 39.861 38.460 0.046 0.000 1.173 146 Y HN 0.901 nan 8.280 nan 0.000 0.486 147 E N 8.832 128.762 120.200 -0.450 0.000 2.001 147 E HA 0.227 4.577 4.350 -0.000 0.000 0.279 147 E C -2.207 174.168 176.600 -0.374 0.000 1.045 147 E CA -2.336 53.888 56.400 -0.294 0.000 0.833 147 E CB 1.501 31.050 29.700 -0.253 0.000 1.077 147 E HN 0.526 nan 8.360 nan 0.000 0.397 148 P HA -0.177 nan 4.420 nan 0.000 0.216 148 P C 1.436 178.718 177.300 -0.029 0.000 1.150 148 P CA 0.569 63.667 63.100 -0.003 0.000 0.843 148 P CB 0.267 32.006 31.700 0.066 0.000 0.787 149 L N -0.037 121.154 121.223 -0.054 0.000 1.955 149 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 149 L C 1.845 178.687 176.870 -0.046 0.000 1.072 149 L CA 2.106 56.924 54.840 -0.037 0.000 0.755 149 L CB -1.053 40.984 42.059 -0.037 0.000 0.888 149 L HN -0.138 nan 8.230 nan 0.000 0.432 150 E N -0.111 120.034 120.200 -0.091 0.000 2.474 150 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 150 E C -0.297 176.232 176.600 -0.118 0.000 1.039 150 E CA 0.086 56.437 56.400 -0.082 0.000 0.881 150 E CB 0.131 29.779 29.700 -0.087 0.000 0.970 150 E HN 0.499 nan 8.360 nan 0.000 0.486 151 E N 1.442 121.511 120.200 -0.218 0.000 2.302 151 E HA -0.227 4.123 4.350 -0.000 0.000 0.186 151 E C -0.058 176.258 176.600 -0.474 0.000 1.444 151 E CA 0.455 56.649 56.400 -0.342 0.000 0.671 151 E CB -1.315 28.436 29.700 0.084 0.000 1.122 151 E HN 0.380 nan 8.360 nan 0.000 0.366 152 Q N -0.133 119.147 119.800 -0.866 0.000 2.565 152 Q HA 0.671 5.011 4.340 -0.000 0.000 0.294 152 Q C -0.991 174.449 176.000 -0.933 0.000 1.005 152 Q CA -1.132 54.030 55.803 -1.069 0.000 0.771 152 Q CB 1.339 29.482 28.738 -0.992 0.000 1.486 152 Q HN 0.191 nan 8.270 nan 0.000 0.422 153 L N 1.653 122.298 121.223 -0.962 0.000 2.312 153 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 153 L C -0.573 176.239 176.870 -0.098 0.000 1.070 153 L CA -0.588 54.141 54.840 -0.185 0.000 0.805 153 L CB 0.840 43.080 42.059 0.303 0.000 1.174 153 L HN 0.505 nan 8.230 nan 0.000 0.434 154 L N 3.822 125.115 121.223 0.117 0.000 2.393 154 L HA 0.571 4.911 4.340 -0.000 0.000 0.260 154 L C -0.771 176.296 176.870 0.328 0.000 1.002 154 L CA -0.575 54.370 54.840 0.174 0.000 0.818 154 L CB 2.906 44.980 42.059 0.025 0.000 1.369 154 L HN 0.457 nan 8.230 nan 0.000 0.412 155 I N 2.700 123.481 120.570 0.351 0.000 2.377 155 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 155 I C -0.740 175.448 176.117 0.120 0.000 0.987 155 I CA -0.417 61.054 61.300 0.285 0.000 1.185 155 I CB 1.648 39.830 38.000 0.302 0.000 1.341 155 I HN 0.308 nan 8.210 nan 0.000 0.455 156 L N 5.728 126.984 121.223 0.055 0.000 2.354 156 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 156 L C -0.570 176.259 176.870 -0.069 0.000 1.008 156 L CA -0.775 54.064 54.840 -0.001 0.000 0.819 156 L CB 2.144 44.214 42.059 0.018 0.000 1.339 156 L HN 0.508 nan 8.230 nan 0.000 0.420 157 Q N 1.695 121.447 119.800 -0.081 0.000 2.271 157 Q HA 0.546 4.885 4.340 -0.000 0.000 0.258 157 Q C -1.352 174.585 176.000 -0.105 0.000 0.936 157 Q CA -0.810 54.930 55.803 -0.105 0.000 0.909 157 Q CB 2.443 31.120 28.738 -0.102 0.000 1.253 157 Q HN 0.296 nan 8.270 nan 0.000 0.440 158 I N 2.228 122.746 120.570 -0.087 0.000 2.465 158 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 158 I C -0.210 175.878 176.117 -0.048 0.000 1.014 158 I CA -0.392 60.829 61.300 -0.132 0.000 1.093 158 I CB 1.950 39.829 38.000 -0.202 0.000 1.267 158 I HN 0.494 nan 8.210 nan 0.000 0.431 159 E N 5.911 126.061 120.200 -0.083 0.000 2.204 159 E HA 0.489 4.839 4.350 -0.000 0.000 0.276 159 E C -0.194 176.387 176.600 -0.031 0.000 0.974 159 E CA -0.625 55.723 56.400 -0.087 0.000 0.815 159 E CB 1.310 30.942 29.700 -0.113 0.000 1.119 159 E HN 0.407 nan 8.360 nan 0.000 0.393 160 K N 0.437 120.781 120.400 -0.094 0.000 1.957 160 K HA -0.331 3.989 4.320 -0.000 0.000 0.155 160 K C 0.666 177.461 176.600 0.324 0.000 1.342 160 K CA 1.763 58.074 56.287 0.039 0.000 0.382 160 K CB -0.724 31.884 32.500 0.180 0.000 0.664 160 K HN 0.743 nan 8.250 nan 0.000 0.799 161 H N 0.158 119.445 119.070 0.361 0.000 3.241 161 H HA 0.122 4.678 4.556 -0.000 0.000 0.260 161 H C 0.985 176.307 175.328 -0.011 0.000 1.084 161 H CA 0.363 56.471 56.048 0.099 0.000 1.203 161 H CB 0.303 29.888 29.762 -0.296 0.000 1.524 161 H HN 0.469 nan 8.280 nan 0.000 0.521 162 N N 0.498 119.275 118.700 0.129 0.000 2.160 162 N HA 0.073 4.813 4.740 -0.000 0.000 0.226 162 N C -0.160 175.344 175.510 -0.010 0.000 1.256 162 N CA -0.019 53.097 53.050 0.110 0.000 0.890 162 N CB 0.632 39.212 38.487 0.156 0.000 1.116 162 N HN 0.181 nan 8.380 nan 0.000 0.517 166 A N 1.417 124.312 122.820 0.125 0.000 2.279 166 A HA 0.652 4.972 4.320 -0.000 0.000 0.306 166 A C 0.620 178.229 177.584 0.041 0.000 1.300 166 A CA 0.135 52.205 52.037 0.055 0.000 0.925 166 A CB -0.078 18.942 19.000 0.032 0.000 1.152 166 A HN 0.786 nan 8.150 nan 0.000 0.544 167 A N 3.194 126.033 122.820 0.032 0.000 2.603 167 A HA 0.322 4.642 4.320 -0.000 0.000 0.235 167 A C 0.972 178.561 177.584 0.008 0.000 1.035 167 A CA 1.029 53.077 52.037 0.018 0.000 0.755 167 A CB -0.226 18.784 19.000 0.016 0.000 0.954 167 A HN 1.114 nan 8.150 nan 0.000 0.511 168 D N -1.248 119.153 120.400 0.002 0.000 2.462 168 D HA -0.226 4.413 4.640 -0.000 0.000 0.172 168 D C 0.640 176.948 176.300 0.014 0.000 1.218 168 D CA 2.228 56.233 54.000 0.007 0.000 1.131 168 D CB -1.856 38.952 40.800 0.014 0.000 1.155 168 D HN 1.380 nan 8.370 nan 0.000 0.443 169 A N 0.664 123.491 122.820 0.012 0.000 2.520 169 A HA 0.271 4.591 4.320 -0.000 0.000 0.235 169 A C 0.553 178.158 177.584 0.035 0.000 1.065 169 A CA 0.388 52.442 52.037 0.029 0.000 0.764 169 A CB 0.385 19.400 19.000 0.024 0.000 1.002 169 A HN 0.043 nan 8.150 nan 0.000 0.502 170 Q N 1.220 121.071 119.800 0.085 0.000 2.278 170 Q HA 0.366 4.706 4.340 -0.000 0.000 0.257 170 Q C -0.545 175.507 176.000 0.088 0.000 0.928 170 Q CA -0.395 55.454 55.803 0.077 0.000 0.932 170 Q CB 1.447 30.250 28.738 0.108 0.000 1.221 170 Q HN 0.449 nan 8.270 nan 0.000 0.434 171 V N 5.172 125.107 119.914 0.036 0.000 2.488 171 V HA 0.082 4.202 4.120 -0.000 0.000 0.277 171 V C 1.334 177.476 176.094 0.080 0.000 1.046 171 V CA 0.260 62.591 62.300 0.052 0.000 0.986 171 V CB 0.407 32.210 31.823 -0.033 0.000 0.989 171 V HN 0.708 nan 8.190 nan 0.000 0.475 172 L N 4.731 126.038 121.223 0.140 0.000 2.467 172 L HA 0.412 4.752 4.340 -0.000 0.000 0.213 172 L C 0.077 177.033 176.870 0.142 0.000 1.053 172 L CA 0.444 55.367 54.840 0.138 0.000 0.847 172 L CB 0.242 42.407 42.059 0.178 0.000 1.075 172 L HN 0.445 nan 8.230 nan 0.000 0.479 173 L N 0.350 121.704 121.223 0.218 0.000 2.464 173 L HA 0.814 5.154 4.340 -0.000 0.000 0.266 173 L C -1.335 175.774 176.870 0.398 0.000 0.965 173 L CA -0.540 54.458 54.840 0.262 0.000 0.833 173 L CB 1.859 44.054 42.059 0.228 0.000 1.296 173 L HN -0.042 nan 8.230 nan 0.000 0.405 174 A N 4.494 127.570 122.820 0.427 0.000 2.359 174 A HA 0.755 5.075 4.320 -0.000 0.000 0.303 174 A C -2.011 175.877 177.584 0.507 0.000 1.066 174 A CA -0.436 51.870 52.037 0.448 0.000 0.730 174 A CB 1.423 20.570 19.000 0.245 0.000 1.211 174 A HN 0.747 nan 8.150 nan 0.000 0.439 175 L N 2.362 123.711 121.223 0.210 0.000 2.316 175 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 175 L C -0.703 175.890 176.870 -0.463 0.000 1.006 175 L CA -0.304 54.301 54.840 -0.392 0.000 0.836 175 L CB 1.350 42.813 42.059 -0.993 0.000 1.221 175 L HN 0.685 nan 8.230 nan 0.000 0.418 176 D N 3.483 123.262 120.400 -1.034 0.000 2.312 176 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 176 D C 0.434 176.327 176.300 -0.678 0.000 1.150 176 D CA -0.039 52.940 54.000 -1.702 0.000 0.870 176 D CB 1.313 40.612 40.800 -2.501 0.000 1.153 176 D HN 0.383 nan 8.370 nan 0.000 0.457 177 V N 1.396 121.005 119.914 -0.507 0.000 2.940 177 V HA 0.414 4.534 4.120 -0.000 0.000 0.366 177 V C 0.038 176.100 176.094 -0.055 0.000 1.353 177 V CA -1.077 61.149 62.300 -0.124 0.000 1.232 177 V CB -1.217 30.514 31.823 -0.154 0.000 1.278 177 V HN 0.296 nan 8.190 nan 0.000 0.546 178 W N 1.306 122.294 121.300 -0.520 0.000 2.126 178 W HA 0.385 5.045 4.660 -0.000 0.000 0.346 178 W C 1.617 177.751 176.519 -0.642 0.000 1.279 178 W CA 0.092 57.070 57.345 -0.612 0.000 1.259 178 W CB 0.609 29.489 29.460 -0.967 0.000 1.133 178 W HN 0.241 nan 8.180 nan 0.000 0.592 179 E N -0.038 119.898 120.200 -0.441 0.000 2.153 179 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 179 E C 1.837 178.034 176.600 -0.671 0.000 0.988 179 E CA 1.597 57.571 56.400 -0.711 0.000 0.811 179 E CB -0.276 29.128 29.700 -0.493 0.000 0.746 179 E HN 0.593 nan 8.360 nan 0.000 0.466 180 H N -1.042 117.813 119.070 -0.358 0.000 2.567 180 H HA 0.232 4.788 4.556 -0.000 0.000 0.276 180 H C 1.527 176.605 175.328 -0.418 0.000 1.016 180 H CA 0.565 56.401 56.048 -0.353 0.000 1.186 180 H CB 0.113 29.553 29.762 -0.537 0.000 1.351 180 H HN 0.113 nan 8.280 nan 0.000 0.605 181 A N 0.702 123.299 122.820 -0.372 0.000 2.178 181 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 181 A C 1.312 178.779 177.584 -0.195 0.000 1.157 181 A CA 0.526 52.449 52.037 -0.190 0.000 0.780 181 A CB -0.344 18.582 19.000 -0.123 0.000 0.828 181 A HN 0.717 nan 8.150 nan 0.000 0.476 182 Y N -7.458 112.647 120.300 -0.326 0.000 2.506 182 Y HA 0.273 4.822 4.550 -0.000 0.000 0.290 182 Y C 1.461 177.388 175.900 0.046 0.000 1.003 182 Y CA -0.436 57.494 58.100 -0.284 0.000 1.082 182 Y CB -0.282 37.597 38.460 -0.968 0.000 1.399 182 Y HN -0.041 nan 8.280 nan 0.000 0.586 183 Y N 2.031 121.999 120.300 -0.554 0.000 2.114 183 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 183 Y C 2.244 178.133 175.900 -0.017 0.000 1.165 183 Y CA 2.689 60.643 58.100 -0.244 0.000 1.148 183 Y CB -0.350 37.908 38.460 -0.336 0.000 0.972 183 Y HN 0.238 nan 8.280 nan 0.000 0.504 184 L N -0.392 120.891 121.223 0.100 0.000 2.081 184 L HA -0.329 4.011 4.340 -0.000 0.000 0.212 184 L C 2.530 179.399 176.870 -0.001 0.000 1.080 184 L CA 2.130 57.012 54.840 0.070 0.000 0.754 184 L CB -0.486 41.624 42.059 0.085 0.000 0.893 184 L HN 0.381 nan 8.230 nan 0.000 0.433 185 Q N -1.379 118.426 119.800 0.009 0.000 2.226 185 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 185 Q C 1.751 177.601 176.000 -0.249 0.000 0.945 185 Q CA 0.811 56.534 55.803 -0.132 0.000 0.861 185 Q CB 0.206 28.832 28.738 -0.186 0.000 0.953 185 Q HN 0.474 nan 8.270 nan 0.000 0.490 186 Y N 0.510 120.822 120.300 0.021 0.000 2.458 186 Y HA 0.147 4.697 4.550 -0.000 0.000 0.254 186 Y C 0.507 176.327 175.900 -0.134 0.000 1.120 186 Y CA -0.308 57.806 58.100 0.024 0.000 1.282 186 Y CB 0.627 39.181 38.460 0.158 0.000 1.109 186 Y HN -0.079 nan 8.280 nan 0.000 0.526 187 K N 0.125 120.331 120.400 -0.324 0.000 1.882 187 K HA -0.319 4.001 4.320 -0.000 0.000 0.199 187 K C 0.918 177.092 176.600 -0.709 0.000 1.562 187 K CA 1.550 57.178 56.287 -1.098 0.000 0.515 187 K CB -1.733 30.455 32.500 -0.521 0.000 0.682 187 K HN 0.483 nan 8.250 nan 0.000 0.843 188 N N 2.275 120.819 118.700 -0.260 0.000 2.520 188 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 188 N C 0.148 175.746 175.510 0.147 0.000 1.068 188 N CA 1.060 54.212 53.050 0.170 0.000 0.911 188 N CB -0.241 38.342 38.487 0.160 0.000 0.961 188 N HN 0.408 nan 8.380 nan 0.000 0.446 189 D N 1.598 122.056 120.400 0.098 0.000 2.608 189 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 189 D C 1.201 177.481 176.300 -0.034 0.000 1.123 189 D CA -0.205 53.837 54.000 0.071 0.000 1.030 189 D CB 0.082 40.953 40.800 0.118 0.000 1.093 189 D HN 0.247 nan 8.370 nan 0.000 0.497 190 R N 1.412 121.811 120.500 -0.168 0.000 2.096 190 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 190 R C 1.894 177.995 176.300 -0.331 0.000 1.127 190 R CA 1.506 57.267 56.100 -0.565 0.000 0.968 190 R CB -0.234 29.785 30.300 -0.469 0.000 0.861 190 R HN 0.375 nan 8.270 nan 0.000 0.440 191 G N -0.378 108.325 108.800 -0.163 0.000 2.442 191 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 191 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 191 G C 1.390 176.243 174.900 -0.079 0.000 1.141 191 G CA 0.932 45.971 45.100 -0.101 0.000 0.763 191 G HN 0.427 nan 8.290 nan 0.000 0.554 192 S N -0.767 114.904 115.700 -0.048 0.000 2.383 192 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 192 S C 2.084 176.573 174.600 -0.185 0.000 1.026 192 S CA 1.371 59.586 58.200 0.026 0.000 0.981 192 S CB -0.419 62.915 63.200 0.224 0.000 0.818 192 S HN 0.533 nan 8.310 nan 0.000 0.472 193 Y N 2.214 122.074 120.300 -0.734 0.000 2.145 193 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 193 Y C 2.114 177.768 175.900 -0.409 0.000 1.145 193 Y CA 1.633 59.087 58.100 -1.075 0.000 1.148 193 Y CB -0.912 36.924 38.460 -1.040 0.000 0.981 193 Y HN 0.096 nan 8.280 nan 0.000 0.507 194 V N 1.058 120.647 119.914 -0.541 0.000 2.287 194 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 194 V C 2.131 178.112 176.094 -0.189 0.000 1.053 194 V CA 2.343 64.350 62.300 -0.488 0.000 1.027 194 V CB -0.743 30.915 31.823 -0.274 0.000 0.646 194 V HN 0.399 nan 8.190 nan 0.000 0.447 195 D N -0.034 120.369 120.400 0.005 0.000 2.117 195 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 195 D C 2.095 178.548 176.300 0.255 0.000 0.987 195 D CA 1.143 55.285 54.000 0.237 0.000 0.829 195 D CB -0.433 40.474 40.800 0.179 0.000 0.961 195 D HN 0.406 nan 8.370 nan 0.000 0.460 196 N N -0.256 118.536 118.700 0.153 0.000 2.270 196 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 196 N C 1.722 177.269 175.510 0.061 0.000 1.016 196 N CA 0.393 53.577 53.050 0.223 0.000 0.870 196 N CB -0.247 38.530 38.487 0.483 0.000 0.979 196 N HN 0.319 nan 8.380 nan 0.000 0.431 197 W N 1.449 122.597 121.300 -0.252 0.000 2.305 197 W HA -0.202 4.458 4.660 -0.000 0.000 0.308 197 W C 1.412 177.759 176.519 -0.288 0.000 1.226 197 W CA 1.342 58.473 57.345 -0.357 0.000 1.253 197 W CB -0.861 28.196 29.460 -0.671 0.000 1.146 197 W HN 0.110 nan 8.180 nan 0.000 0.507 198 W N 0.412 121.586 121.300 -0.211 0.000 2.359 198 W HA -0.214 4.446 4.660 -0.000 0.000 0.275 198 W C 1.853 178.140 176.519 -0.387 0.000 1.217 198 W CA 1.461 58.593 57.345 -0.355 0.000 1.196 198 W CB -1.060 28.384 29.460 -0.026 0.000 1.129 198 W HN -0.036 nan 8.180 nan 0.000 0.566 199 N N -0.352 118.191 118.700 -0.262 0.000 2.571 199 N HA -0.061 4.679 4.740 -0.000 0.000 0.189 199 N C 1.018 176.243 175.510 -0.475 0.000 1.154 199 N CA 1.102 53.873 53.050 -0.465 0.000 0.907 199 N CB 0.040 37.892 38.487 -1.059 0.000 0.977 199 N HN 0.098 nan 8.380 nan 0.000 0.449 200 V N -3.830 115.797 119.914 -0.479 0.000 3.166 200 V HA 0.316 4.436 4.120 -0.000 0.000 0.332 200 V C 0.148 175.956 176.094 -0.476 0.000 1.434 200 V CA -0.509 61.566 62.300 -0.375 0.000 1.121 200 V CB -0.164 31.512 31.823 -0.244 0.000 1.062 200 V HN -0.222 nan 8.190 nan 0.000 0.489 201 V N 2.732 122.269 119.914 -0.627 0.000 2.446 201 V HA 0.134 4.254 4.120 -0.000 0.000 0.276 201 V C 0.753 176.486 176.094 -0.602 0.000 1.030 201 V CA 0.388 62.201 62.300 -0.812 0.000 1.033 201 V CB 0.485 31.666 31.823 -1.069 0.000 0.993 201 V HN 0.732 nan 8.190 nan 0.000 0.477 202 N N 4.051 122.471 118.700 -0.467 0.000 2.663 202 N HA 0.093 4.833 4.740 -0.000 0.000 0.250 202 N C 0.519 175.865 175.510 -0.273 0.000 1.129 202 N CA -0.454 52.447 53.050 -0.248 0.000 0.995 202 N CB 0.250 38.670 38.487 -0.110 0.000 1.324 202 N HN 0.742 nan 8.380 nan 0.000 0.512 203 W N 1.764 123.020 121.300 -0.072 0.000 2.525 203 W HA -0.063 4.597 4.660 -0.000 0.000 0.259 203 W C 1.474 177.965 176.519 -0.047 0.000 1.253 203 W CA -0.134 57.171 57.345 -0.067 0.000 1.262 203 W CB 0.241 29.634 29.460 -0.113 0.000 1.122 203 W HN 0.534 nan 8.180 nan 0.000 0.607 204 D N -0.111 120.362 120.400 0.122 0.000 2.117 204 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 204 D C 1.462 177.794 176.300 0.054 0.000 0.982 204 D CA 1.784 55.831 54.000 0.078 0.000 0.828 204 D CB -0.736 40.093 40.800 0.048 0.000 0.967 204 D HN 0.240 nan 8.370 nan 0.000 0.464 205 D N 0.337 120.753 120.400 0.027 0.000 2.117 205 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 205 D C 2.031 178.347 176.300 0.027 0.000 0.987 205 D CA 0.826 54.837 54.000 0.019 0.000 0.829 205 D CB 0.207 41.009 40.800 0.003 0.000 0.961 205 D HN -0.078 nan 8.370 nan 0.000 0.460 206 V N 0.263 120.190 119.914 0.021 0.000 2.407 206 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 206 V C 2.355 178.511 176.094 0.103 0.000 1.055 206 V CA 1.956 64.293 62.300 0.062 0.000 1.049 206 V CB -0.717 31.146 31.823 0.067 0.000 0.662 206 V HN 0.255 nan 8.190 nan 0.000 0.455 207 E N 0.711 120.978 120.200 0.112 0.000 2.077 207 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 207 E C 2.362 178.988 176.600 0.042 0.000 0.989 207 E CA 1.460 57.909 56.400 0.081 0.000 0.800 207 E CB -0.225 29.518 29.700 0.073 0.000 0.746 207 E HN 0.468 nan 8.360 nan 0.000 0.452 208 R N -0.245 120.277 120.500 0.037 0.000 2.096 208 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 208 R C 2.552 178.861 176.300 0.015 0.000 1.127 208 R CA 1.454 57.566 56.100 0.020 0.000 0.968 208 R CB -0.160 30.153 30.300 0.021 0.000 0.861 208 R HN 0.147 nan 8.270 nan 0.000 0.440 209 R N 0.242 120.758 120.500 0.026 0.000 2.073 209 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 209 R C 2.279 178.585 176.300 0.010 0.000 1.120 209 R CA 0.939 57.053 56.100 0.024 0.000 0.967 209 R CB -0.403 29.922 30.300 0.042 0.000 0.862 209 R HN 0.105 nan 8.270 nan 0.000 0.436 210 L N 1.125 122.359 121.223 0.019 0.000 2.141 210 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 210 L C 2.250 179.059 176.870 -0.102 0.000 1.094 210 L CA 1.741 56.565 54.840 -0.026 0.000 0.763 210 L CB -0.367 41.711 42.059 0.031 0.000 0.908 210 L HN 0.021 nan 8.230 nan 0.000 0.437 211 Q N 0.072 119.839 119.800 -0.054 0.000 2.119 211 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 211 Q C 2.196 178.152 176.000 -0.074 0.000 0.972 211 Q CA 1.785 57.550 55.803 -0.064 0.000 0.847 211 Q CB -0.098 28.623 28.738 -0.029 0.000 0.903 211 Q HN 0.514 nan 8.270 nan 0.000 0.433 212 K N -0.574 119.795 120.400 -0.052 0.000 2.057 212 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 212 K C 2.004 178.564 176.600 -0.067 0.000 1.049 212 K CA 1.074 57.337 56.287 -0.041 0.000 0.931 212 K CB -0.241 32.248 32.500 -0.017 0.000 0.714 212 K HN 0.261 nan 8.250 nan 0.000 0.440 213 A N 1.400 124.157 122.820 -0.105 0.000 1.877 213 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 213 A C 2.088 179.497 177.584 -0.292 0.000 1.186 213 A CA 1.316 53.262 52.037 -0.152 0.000 0.620 213 A CB -0.696 18.197 19.000 -0.179 0.000 0.822 213 A HN 0.181 nan 8.150 nan 0.000 0.443 214 L N -0.144 120.836 121.223 -0.405 0.000 2.191 214 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 214 L C 1.602 178.400 176.870 -0.120 0.000 1.103 214 L CA 0.954 55.592 54.840 -0.338 0.000 0.769 214 L CB -0.507 41.401 42.059 -0.251 0.000 0.908 214 L HN 0.367 nan 8.230 nan 0.000 0.438 215 N N 0.155 118.804 118.700 -0.084 0.000 2.467 215 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 215 N C 1.289 176.793 175.510 -0.010 0.000 1.106 215 N CA 0.985 54.016 53.050 -0.033 0.000 0.892 215 N CB 0.363 38.834 38.487 -0.025 0.000 0.969 215 N HN 0.352 nan 8.380 nan 0.000 0.454 216 G N 0.725 109.521 108.800 -0.008 0.000 2.149 216 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 216 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 216 G C -0.340 174.572 174.900 0.020 0.000 1.018 216 G CA -0.148 44.967 45.100 0.026 0.000 0.728 216 G HN 0.392 nan 8.290 nan 0.000 0.508 217 Q N -1.077 118.727 119.800 0.007 0.000 2.348 217 Q HA 0.709 5.049 4.340 -0.000 0.000 0.271 217 Q C 0.108 176.115 176.000 0.012 0.000 1.067 217 Q CA -1.298 54.511 55.803 0.009 0.000 0.839 217 Q CB 1.660 30.399 28.738 0.001 0.000 1.354 217 Q HN 0.195 nan 8.270 nan 0.000 0.447 218 I N 1.617 122.196 120.570 0.014 0.000 2.683 218 I HA -0.051 4.119 4.170 -0.000 0.000 0.286 218 I C 0.555 176.677 176.117 0.009 0.000 1.175 218 I CA 0.751 62.059 61.300 0.014 0.000 1.429 218 I CB 0.773 38.780 38.000 0.011 0.000 1.371 218 I HN 0.753 nan 8.210 nan 0.000 0.569 219 A N 7.984 130.811 122.820 0.011 0.000 3.033 219 A HA 0.490 4.810 4.320 -0.000 0.000 0.250 219 A C 0.116 177.704 177.584 0.006 0.000 1.633 219 A CA 0.081 52.123 52.037 0.010 0.000 1.290 219 A CB -0.991 18.022 19.000 0.021 0.000 1.048 219 A HN 0.621 nan 8.150 nan 0.000 0.648 220 L N -1.631 119.595 121.223 0.005 0.000 2.322 220 L HA 0.490 4.830 4.340 -0.000 0.000 0.252 220 L C -0.244 176.634 176.870 0.013 0.000 1.055 220 L CA -1.383 53.461 54.840 0.006 0.000 0.849 220 L CB 1.454 43.513 42.059 0.000 0.000 1.446 220 L HN 0.370 nan 8.230 nan 0.000 0.416 221 K N 2.215 122.627 120.400 0.019 0.000 3.939 221 K HA -0.151 4.169 4.320 -0.000 0.000 0.281 221 K C -0.779 175.831 176.600 0.018 0.000 0.981 221 K CA 0.208 56.508 56.287 0.022 0.000 0.833 221 K CB -0.790 31.721 32.500 0.020 0.000 1.501 221 K HN 0.483 nan 8.250 nan 0.000 0.445 222 L N 0.000 121.235 121.223 0.020 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.851 54.840 0.018 0.000 0.813 222 L CB 0.000 42.067 42.059 0.014 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502