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 1z1s_1_A DATA FIRST_RESID -6 DATA SEQUENCE NLYFQGHMNA KEILVHSLRL LENGDARGWC DLFHPEGVLE FPYAPPGWKT DATA SEQUENCE RFEGRETIWA HMRLFPEHLT VRFTDVQFYE TADPDLAIGE FHGDGVATVS DATA SEQUENCE GGKLAQDYIS VLRTRDGQIL LYRDFWNPLR HLEALG 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.568 175.510 0.096 0.000 1.280 -6 N CA 0.000 53.145 53.050 0.159 0.000 0.885 -6 N CB 0.000 38.520 38.487 0.055 0.000 1.341 -5 L N -0.784 120.430 121.223 -0.015 0.000 2.362 -5 L HA 0.226 4.567 4.340 0.001 0.000 0.219 -5 L C 1.330 178.031 176.870 -0.283 0.000 1.134 -5 L CA 1.508 56.241 54.840 -0.179 0.000 0.807 -5 L CB -1.183 40.709 42.059 -0.278 0.000 0.927 -5 L HN 0.214 nan 8.230 nan 0.000 0.447 -4 Y N -1.533 118.760 120.300 -0.012 0.000 2.466 -4 Y HA 0.280 4.831 4.550 0.001 0.000 0.272 -4 Y C 0.325 175.828 175.900 -0.661 0.000 1.169 -4 Y CA -0.201 57.735 58.100 -0.273 0.000 1.285 -4 Y CB 0.268 38.578 38.460 -0.249 0.000 1.078 -4 Y HN 0.095 nan 8.280 nan 0.000 0.523 -3 F N 0.244 120.243 119.950 0.082 0.000 2.566 -3 F HA 0.270 4.797 4.527 0.001 0.000 0.347 -3 F C -0.277 175.522 175.800 -0.002 0.000 1.515 -3 F CA -1.052 56.974 58.000 0.043 0.000 1.103 -3 F CB 0.109 39.134 39.000 0.043 0.000 1.385 -3 F HN -0.181 nan 8.300 nan 0.000 0.560 -2 Q N 0.652 120.478 119.800 0.043 0.000 2.293 -2 Q HA 0.498 4.839 4.340 0.001 0.000 0.251 -2 Q C 0.744 176.742 176.000 -0.003 0.000 0.930 -2 Q CA -0.438 55.364 55.803 -0.000 0.000 0.893 -2 Q CB 1.655 30.362 28.738 -0.051 0.000 1.215 -2 Q HN 0.549 nan 8.270 nan 0.000 0.425 -1 G N 0.942 109.712 108.800 -0.049 0.000 2.537 -1 G HA2 0.128 4.089 3.960 0.001 0.000 0.273 -1 G HA3 0.128 4.089 3.960 0.001 0.000 0.273 -1 G C -0.296 174.519 174.900 -0.142 0.000 1.189 -1 G CA -0.545 44.484 45.100 -0.118 0.000 0.881 -1 G HN 0.742 nan 8.290 nan 0.000 0.535 0 H N -0.552 118.498 119.070 -0.033 0.000 2.836 0 H HA 0.124 4.680 4.556 0.001 0.000 0.368 0 H C 0.338 175.629 175.328 -0.062 0.000 1.164 0 H CA -0.117 55.903 56.048 -0.047 0.000 1.425 0 H CB 0.295 30.033 29.762 -0.039 0.000 1.414 0 H HN 0.240 nan 8.280 nan 0.000 0.614 1 M N 2.471 122.098 119.600 0.046 0.000 2.248 1 M HA -0.029 4.452 4.480 0.001 0.000 0.337 1 M C 0.561 176.888 176.300 0.045 0.000 1.121 1 M CA -0.059 55.229 55.300 -0.020 0.000 1.155 1 M CB 0.270 32.840 32.600 -0.051 0.000 1.514 1 M HN 0.724 nan 8.290 nan 0.000 0.452 2 N N 1.923 120.606 118.700 -0.030 0.000 2.413 2 N HA 0.417 5.157 4.740 0.001 0.000 0.266 2 N C 0.439 175.907 175.510 -0.070 0.000 1.238 2 N CA -0.234 52.801 53.050 -0.026 0.000 0.972 2 N CB 0.334 38.777 38.487 -0.074 0.000 1.210 2 N HN 0.653 nan 8.380 nan 0.000 0.547 3 A N -0.028 122.742 122.820 -0.084 0.000 1.933 3 A HA -0.148 4.173 4.320 0.001 0.000 0.218 3 A C 1.912 179.412 177.584 -0.139 0.000 1.175 3 A CA 1.240 53.217 52.037 -0.099 0.000 0.628 3 A CB -0.743 18.210 19.000 -0.078 0.000 0.814 3 A HN 0.744 nan 8.150 nan 0.000 0.444 4 K N -0.321 119.913 120.400 -0.276 0.000 2.032 4 K HA -0.194 4.126 4.320 0.001 0.000 0.209 4 K C 1.990 178.454 176.600 -0.227 0.000 1.048 4 K CA 1.826 57.785 56.287 -0.546 0.000 0.927 4 K CB -0.227 31.736 32.500 -0.895 0.000 0.712 4 K HN 0.630 nan 8.250 nan 0.000 0.441 5 E N 0.630 120.729 120.200 -0.168 0.000 2.085 5 E HA -0.185 4.166 4.350 0.001 0.000 0.194 5 E C 2.029 178.617 176.600 -0.020 0.000 0.994 5 E CA 1.162 57.514 56.400 -0.081 0.000 0.801 5 E CB -0.124 29.518 29.700 -0.096 0.000 0.743 5 E HN 0.283 nan 8.360 nan 0.000 0.453 6 I N 0.522 121.067 120.570 -0.042 0.000 2.252 6 I HA -0.240 3.931 4.170 0.001 0.000 0.245 6 I C 2.388 178.497 176.117 -0.014 0.000 1.102 6 I CA 0.465 61.748 61.300 -0.028 0.000 1.385 6 I CB -0.133 37.809 38.000 -0.096 0.000 1.064 6 I HN 0.138 nan 8.210 nan 0.000 0.414 7 L N 0.519 121.732 121.223 -0.016 0.000 2.017 7 L HA -0.164 4.177 4.340 0.001 0.000 0.208 7 L C 2.418 179.277 176.870 -0.019 0.000 1.073 7 L CA 1.820 56.648 54.840 -0.020 0.000 0.745 7 L CB -0.495 41.603 42.059 0.065 0.000 0.894 7 L HN -0.023 nan 8.230 nan 0.000 0.432 8 V N -0.671 119.285 119.914 0.070 0.000 2.343 8 V HA -0.332 3.789 4.120 0.001 0.000 0.247 8 V C 2.555 178.679 176.094 0.050 0.000 1.051 8 V CA 2.038 64.359 62.300 0.036 0.000 1.036 8 V CB -0.967 30.922 31.823 0.110 0.000 0.654 8 V HN 0.665 nan 8.190 nan 0.000 0.451 9 H N 1.091 120.152 119.070 -0.015 0.000 2.353 9 H HA -0.140 4.416 4.556 0.001 0.000 0.300 9 H C 2.516 177.867 175.328 0.037 0.000 1.090 9 H CA 1.901 57.950 56.048 0.001 0.000 1.327 9 H CB -0.304 29.448 29.762 -0.017 0.000 1.383 9 H HN 0.529 nan 8.280 nan 0.000 0.508 10 S N -0.063 115.635 115.700 -0.004 0.000 2.370 10 S HA -0.174 4.297 4.470 0.001 0.000 0.226 10 S C 2.288 176.976 174.600 0.145 0.000 1.033 10 S CA 1.535 59.779 58.200 0.073 0.000 1.011 10 S CB -0.812 62.441 63.200 0.088 0.000 0.852 10 S HN 0.471 nan 8.310 nan 0.000 0.457 11 L N 0.892 122.087 121.223 -0.046 0.000 2.083 11 L HA -0.037 4.303 4.340 0.001 0.000 0.209 11 L C 3.188 180.089 176.870 0.050 0.000 1.083 11 L CA 1.391 56.116 54.840 -0.192 0.000 0.752 11 L CB -0.496 41.212 42.059 -0.585 0.000 0.899 11 L HN 0.306 nan 8.230 nan 0.000 0.433 12 R N 0.071 120.582 120.500 0.018 0.000 2.081 12 R HA -0.143 4.197 4.340 0.001 0.000 0.235 12 R C 2.292 178.612 176.300 0.034 0.000 1.131 12 R CA 1.225 57.353 56.100 0.046 0.000 0.960 12 R CB -0.483 29.831 30.300 0.024 0.000 0.856 12 R HN 0.347 nan 8.270 nan 0.000 0.436 13 L N 0.689 121.893 121.223 -0.032 0.000 2.046 13 L HA -0.201 4.140 4.340 0.001 0.000 0.208 13 L C 2.463 179.375 176.870 0.070 0.000 1.077 13 L CA 1.256 56.103 54.840 0.010 0.000 0.747 13 L CB -0.531 41.536 42.059 0.014 0.000 0.896 13 L HN 0.228 nan 8.230 nan 0.000 0.432 14 L N -0.458 120.803 121.223 0.064 0.000 2.056 14 L HA -0.195 4.146 4.340 0.001 0.000 0.207 14 L C 2.548 179.556 176.870 0.229 0.000 1.078 14 L CA 1.253 56.116 54.840 0.040 0.000 0.749 14 L CB -0.539 41.505 42.059 -0.025 0.000 0.901 14 L HN 0.312 nan 8.230 nan 0.000 0.433 15 E N 0.269 120.603 120.200 0.224 0.000 2.130 15 E HA -0.217 4.133 4.350 0.001 0.000 0.196 15 E C 1.528 178.190 176.600 0.103 0.000 0.998 15 E CA 1.207 57.690 56.400 0.140 0.000 0.806 15 E CB -0.137 29.641 29.700 0.130 0.000 0.738 15 E HN 0.487 nan 8.360 nan 0.000 0.459 16 N N -0.418 118.344 118.700 0.103 0.000 2.521 16 N HA -0.014 4.727 4.740 0.001 0.000 0.188 16 N C 0.952 176.526 175.510 0.107 0.000 1.146 16 N CA 0.966 54.067 53.050 0.085 0.000 0.893 16 N CB 0.691 39.220 38.487 0.070 0.000 0.975 16 N HN 0.291 nan 8.380 nan 0.000 0.451 17 G N 1.102 110.000 108.800 0.164 0.000 2.153 17 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 17 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 17 G C -0.178 174.845 174.900 0.204 0.000 0.994 17 G CA 0.323 45.557 45.100 0.223 0.000 0.698 17 G HN 0.404 nan 8.290 nan 0.000 0.521 18 D N 0.541 121.032 120.400 0.151 0.000 2.619 18 D HA 0.639 5.280 4.640 0.001 0.000 0.224 18 D C 1.632 178.035 176.300 0.172 0.000 1.133 18 D CA 0.579 54.664 54.000 0.142 0.000 1.017 18 D CB 0.050 40.909 40.800 0.099 0.000 1.077 18 D HN 0.398 nan 8.370 nan 0.000 0.503 19 A N 3.290 126.246 122.820 0.227 0.000 1.902 19 A HA -0.200 4.121 4.320 0.001 0.000 0.217 19 A C 2.147 179.971 177.584 0.399 0.000 1.181 19 A CA 1.168 53.371 52.037 0.278 0.000 0.623 19 A CB -0.188 19.025 19.000 0.355 0.000 0.818 19 A HN 0.394 nan 8.150 nan 0.000 0.443 20 R N 0.010 120.679 120.500 0.281 0.000 2.081 20 R HA -0.055 4.285 4.340 0.001 0.000 0.235 20 R C 2.150 178.432 176.300 -0.029 0.000 1.131 20 R CA 1.872 57.889 56.100 -0.137 0.000 0.960 20 R CB -1.296 28.784 30.300 -0.367 0.000 0.856 20 R HN 0.404 nan 8.270 nan 0.000 0.436 21 G N -1.154 107.684 108.800 0.064 0.000 2.422 21 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 21 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 21 G C 1.344 176.327 174.900 0.138 0.000 1.140 21 G CA 0.585 45.727 45.100 0.070 0.000 0.775 21 G HN 0.510 nan 8.290 nan 0.000 0.545 22 W N 0.741 122.044 121.300 0.006 0.000 2.355 22 W HA -0.134 4.526 4.660 0.001 0.000 0.309 22 W C 2.552 179.179 176.519 0.180 0.000 1.206 22 W CA 1.620 58.990 57.345 0.042 0.000 1.284 22 W CB -0.557 28.898 29.460 -0.007 0.000 1.145 22 W HN 0.194 nan 8.180 nan 0.000 0.502 23 C N 0.655 120.196 119.300 0.401 0.000 2.425 23 C HA -0.192 4.269 4.460 0.001 0.000 0.277 23 C C 2.139 177.231 174.990 0.171 0.000 1.280 23 C CA 1.345 60.530 59.018 0.278 0.000 1.744 23 C CB -1.337 26.569 27.740 0.277 0.000 1.989 23 C HN 0.318 nan 8.230 nan 0.000 0.491 24 D N 0.892 121.328 120.400 0.059 0.000 2.265 24 D HA -0.074 4.567 4.640 0.001 0.000 0.208 24 D C 1.867 178.172 176.300 0.007 0.000 0.977 24 D CA 0.894 54.896 54.000 0.002 0.000 0.871 24 D CB -0.336 40.447 40.800 -0.028 0.000 0.925 24 D HN 0.505 nan 8.370 nan 0.000 0.485 25 L N -0.657 120.550 121.223 -0.027 0.000 2.376 25 L HA 0.008 4.348 4.340 0.001 0.000 0.219 25 L C 0.576 177.315 176.870 -0.217 0.000 1.133 25 L CA 0.026 54.776 54.840 -0.149 0.000 0.816 25 L CB -0.219 41.663 42.059 -0.295 0.000 0.933 25 L HN -0.111 nan 8.230 nan 0.000 0.449 26 F N -0.796 119.067 119.950 -0.144 0.000 2.429 26 F HA 0.134 4.661 4.527 0.001 0.000 0.348 26 F C 1.096 176.888 175.800 -0.014 0.000 1.109 26 F CA -0.501 57.450 58.000 -0.081 0.000 1.232 26 F CB 0.201 39.144 39.000 -0.096 0.000 1.157 26 F HN -0.068 nan 8.300 nan 0.000 0.564 27 H N 4.691 123.818 119.070 0.095 0.000 2.929 27 H HA 0.033 4.590 4.556 0.001 0.000 0.358 27 H C -1.766 173.614 175.328 0.087 0.000 1.111 27 H CA -0.780 55.302 56.048 0.057 0.000 1.409 27 H CB 0.793 30.575 29.762 0.034 0.000 1.373 27 H HN 0.279 nan 8.280 nan 0.000 0.610 28 P HA -0.162 nan 4.420 nan 0.000 0.217 28 P C 0.054 177.421 177.300 0.111 0.000 1.148 28 P CA 1.648 64.701 63.100 -0.079 0.000 0.828 28 P CB 0.254 31.834 31.700 -0.199 0.000 0.783 29 E N -1.105 119.314 120.200 0.365 0.000 2.496 29 E HA 0.268 4.618 4.350 0.001 0.000 0.202 29 E C 0.858 177.594 176.600 0.226 0.000 1.021 29 E CA -0.280 56.282 56.400 0.270 0.000 1.015 29 E CB -0.501 29.334 29.700 0.224 0.000 1.102 29 E HN 0.074 nan 8.360 nan 0.000 0.452 30 G N -0.020 108.950 108.800 0.284 0.000 2.594 30 G HA2 0.327 4.288 3.960 0.001 0.000 0.243 30 G HA3 0.327 4.288 3.960 0.001 0.000 0.243 30 G C -0.326 174.691 174.900 0.195 0.000 1.229 30 G CA -0.264 45.015 45.100 0.298 0.000 0.843 30 G HN 0.091 nan 8.290 nan 0.000 0.578 31 V N 1.766 121.812 119.914 0.220 0.000 2.656 31 V HA 0.466 4.586 4.120 0.001 0.000 0.307 31 V C -0.480 175.727 176.094 0.188 0.000 1.051 31 V CA -0.766 61.602 62.300 0.114 0.000 0.893 31 V CB 1.622 33.487 31.823 0.069 0.000 0.999 31 V HN 0.701 nan 8.190 nan 0.000 0.426 32 L N 4.296 125.552 121.223 0.055 0.000 2.322 32 L HA 0.698 5.038 4.340 0.001 0.000 0.281 32 L C -0.366 176.484 176.870 -0.032 0.000 1.014 32 L CA 0.354 55.240 54.840 0.077 0.000 0.815 32 L CB 1.552 43.565 42.059 -0.077 0.000 1.247 32 L HN 0.739 nan 8.230 nan 0.000 0.421 33 E N 4.472 124.644 120.200 -0.046 0.000 2.293 33 E HA 0.419 4.770 4.350 0.001 0.000 0.270 33 E C -1.681 174.828 176.600 -0.151 0.000 0.879 33 E CA -0.556 55.739 56.400 -0.175 0.000 0.756 33 E CB 2.014 31.647 29.700 -0.113 0.000 1.208 33 E HN 0.354 nan 8.360 nan 0.000 0.428 34 F N 2.219 122.141 119.950 -0.047 0.000 2.311 34 F HA 0.321 4.848 4.527 0.001 0.000 0.371 34 F C -1.833 173.704 175.800 -0.438 0.000 1.083 34 F CA -2.779 55.060 58.000 -0.268 0.000 1.113 34 F CB 1.005 39.917 39.000 -0.147 0.000 1.349 34 F HN 0.289 nan 8.300 nan 0.000 0.470 35 P HA -0.132 nan 4.420 nan 0.000 0.218 35 P C -0.629 176.522 177.300 -0.248 0.000 1.149 35 P CA 1.546 64.314 63.100 -0.554 0.000 0.817 35 P CB 0.093 31.079 31.700 -1.190 0.000 0.785 36 Y N -0.583 119.474 120.300 -0.404 0.000 2.328 36 Y HA 0.706 5.257 4.550 0.001 0.000 0.333 36 Y C 0.281 175.819 175.900 -0.604 0.000 0.958 36 Y CA -2.254 55.629 58.100 -0.361 0.000 1.167 36 Y CB 0.858 39.158 38.460 -0.266 0.000 1.151 36 Y HN -0.150 nan 8.280 nan 0.000 0.470 37 A N 4.075 126.777 122.820 -0.197 0.000 2.587 37 A HA 0.862 5.183 4.320 0.001 0.000 0.293 37 A C -3.060 174.390 177.584 -0.223 0.000 1.087 37 A CA -1.998 49.886 52.037 -0.255 0.000 0.692 37 A CB 1.251 20.257 19.000 0.010 0.000 1.291 37 A HN 0.435 nan 8.150 nan 0.000 0.407 38 P HA 0.234 nan 4.420 nan 0.000 0.267 38 P C -2.468 174.693 177.300 -0.231 0.000 1.200 38 P CA -0.422 62.399 63.100 -0.466 0.000 0.772 38 P CB -0.156 30.984 31.700 -0.933 0.000 0.855 39 P HA 0.043 nan 4.420 nan 0.000 0.269 39 P C 0.771 178.175 177.300 0.174 0.000 1.209 39 P CA 0.615 63.745 63.100 0.050 0.000 0.776 39 P CB 0.436 32.158 31.700 0.037 0.000 0.876 40 G N 0.341 109.272 108.800 0.218 0.000 2.195 40 G HA2 -0.189 3.772 3.960 0.001 0.000 0.246 40 G HA3 -0.189 3.772 3.960 0.001 0.000 0.246 40 G C -0.470 174.683 174.900 0.423 0.000 0.984 40 G CA -0.494 44.773 45.100 0.279 0.000 0.633 40 G HN 0.366 nan 8.290 nan 0.000 0.525 41 W N 1.218 122.586 121.300 0.114 0.000 2.303 41 W HA 0.674 5.335 4.660 0.001 0.000 0.334 41 W C 0.775 177.365 176.519 0.117 0.000 1.197 41 W CA -1.298 56.143 57.345 0.161 0.000 1.262 41 W CB 0.705 30.314 29.460 0.247 0.000 1.153 41 W HN 0.127 nan 8.180 nan 0.000 0.596 42 K N 0.771 121.327 120.400 0.259 0.000 2.368 42 K HA 0.136 4.456 4.320 0.001 0.000 0.282 42 K C 0.852 177.510 176.600 0.096 0.000 1.035 42 K CA 0.486 56.780 56.287 0.012 0.000 0.973 42 K CB 0.576 32.935 32.500 -0.234 0.000 0.957 42 K HN 0.573 nan 8.250 nan 0.000 0.474 43 T N 1.388 115.892 114.554 -0.084 0.000 3.091 43 T HA 0.216 4.566 4.350 0.001 0.000 0.277 43 T C 0.143 174.660 174.700 -0.305 0.000 0.996 43 T CA -0.555 61.535 62.100 -0.017 0.000 0.897 43 T CB 0.070 69.007 68.868 0.114 0.000 1.109 43 T HN 0.596 nan 8.240 nan 0.000 0.534 44 R N 0.180 120.359 120.500 -0.536 0.000 2.564 44 R HA 0.613 4.953 4.340 0.001 0.000 0.284 44 R C -2.151 173.696 176.300 -0.754 0.000 1.031 44 R CA -0.796 55.033 56.100 -0.452 0.000 0.904 44 R CB 1.294 31.434 30.300 -0.267 0.000 1.199 44 R HN 0.193 nan 8.270 nan 0.000 0.443 45 F N 2.137 121.931 119.950 -0.260 0.000 2.499 45 F HA 0.357 4.885 4.527 0.001 0.000 0.333 45 F C 0.083 175.779 175.800 -0.173 0.000 1.138 45 F CA -0.681 57.175 58.000 -0.241 0.000 0.945 45 F CB 2.091 40.909 39.000 -0.304 0.000 1.181 45 F HN 0.235 nan 8.300 nan 0.000 0.435 46 E N 2.546 122.742 120.200 -0.006 0.000 2.092 46 E HA 0.578 4.929 4.350 0.001 0.000 0.271 46 E C -0.116 176.500 176.600 0.026 0.000 0.919 46 E CA -0.284 56.117 56.400 0.001 0.000 0.760 46 E CB 1.593 31.282 29.700 -0.019 0.000 1.106 46 E HN 0.906 nan 8.360 nan 0.000 0.408 47 G N 3.451 112.267 108.800 0.027 0.000 2.885 47 G HA2 -0.177 3.784 3.960 0.001 0.000 0.685 47 G HA3 -0.177 3.784 3.960 0.001 0.000 0.685 47 G C 0.455 175.357 174.900 0.004 0.000 1.216 47 G CA -0.114 45.011 45.100 0.042 0.000 0.790 47 G HN 0.601 nan 8.290 nan 0.000 0.631 48 R N 0.502 121.015 120.500 0.021 0.000 2.103 48 R HA -0.125 4.216 4.340 0.001 0.000 0.242 48 R C 1.993 178.321 176.300 0.047 0.000 1.142 48 R CA 2.257 58.353 56.100 -0.007 0.000 0.960 48 R CB -0.083 30.248 30.300 0.051 0.000 0.858 48 R HN 0.559 nan 8.270 nan 0.000 0.439 49 E N -0.481 119.773 120.200 0.090 0.000 2.299 49 E HA -0.049 4.302 4.350 0.001 0.000 0.193 49 E C 1.895 178.619 176.600 0.207 0.000 0.998 49 E CA 1.114 57.620 56.400 0.178 0.000 0.851 49 E CB -0.077 29.708 29.700 0.142 0.000 0.795 49 E HN 0.376 nan 8.360 nan 0.000 0.492 50 T N 1.818 116.461 114.554 0.149 0.000 2.746 50 T HA -0.076 4.275 4.350 0.001 0.000 0.267 50 T C 2.113 176.950 174.700 0.228 0.000 1.039 50 T CA 0.855 63.073 62.100 0.196 0.000 1.142 50 T CB -0.182 68.781 68.868 0.157 0.000 0.866 50 T HN 0.110 nan 8.240 nan 0.000 0.444 51 I N 0.174 120.794 120.570 0.083 0.000 2.163 51 I HA -0.200 3.971 4.170 0.001 0.000 0.243 51 I C 2.458 178.645 176.117 0.118 0.000 1.085 51 I CA 1.394 62.671 61.300 -0.038 0.000 1.347 51 I CB -0.378 37.447 38.000 -0.291 0.000 1.044 51 I HN 0.466 nan 8.210 nan 0.000 0.408 52 W N 2.163 123.459 121.300 -0.006 0.000 2.338 52 W HA -0.290 4.370 4.660 0.001 0.000 0.304 52 W C 2.518 179.053 176.519 0.027 0.000 1.212 52 W CA 1.380 58.741 57.345 0.028 0.000 1.264 52 W CB -0.040 29.438 29.460 0.029 0.000 1.142 52 W HN 0.170 nan 8.180 nan 0.000 0.512 53 A N -0.198 122.589 122.820 -0.056 0.000 2.024 53 A HA -0.249 4.072 4.320 0.001 0.000 0.220 53 A C 1.568 178.912 177.584 -0.400 0.000 1.164 53 A CA 1.691 53.559 52.037 -0.281 0.000 0.643 53 A CB -1.262 17.676 19.000 -0.104 0.000 0.806 53 A HN 0.561 nan 8.150 nan 0.000 0.451 54 H N -2.546 116.397 119.070 -0.213 0.000 2.586 54 H HA 0.269 4.826 4.556 0.001 0.000 0.273 54 H C 0.798 175.972 175.328 -0.257 0.000 0.997 54 H CA 0.247 56.158 56.048 -0.228 0.000 1.177 54 H CB 0.444 30.048 29.762 -0.265 0.000 1.471 54 H HN 0.381 nan 8.280 nan 0.000 0.538 55 M N -0.218 119.278 119.600 -0.173 0.000 2.300 55 M HA 0.116 4.597 4.480 0.001 0.000 0.313 55 M C 1.667 177.868 176.300 -0.165 0.000 0.988 55 M CA 0.189 55.427 55.300 -0.103 0.000 1.012 55 M CB 0.505 33.127 32.600 0.038 0.000 1.586 55 M HN 0.180 nan 8.290 nan 0.000 0.562 56 R N 0.761 120.929 120.500 -0.553 0.000 2.113 56 R HA -0.095 4.245 4.340 0.001 0.000 0.244 56 R C 1.358 177.568 176.300 -0.151 0.000 1.142 56 R CA 1.259 56.953 56.100 -0.677 0.000 0.953 56 R CB -0.480 29.331 30.300 -0.815 0.000 0.860 56 R HN 0.310 nan 8.270 nan 0.000 0.438 57 L N 0.571 121.750 121.223 -0.073 0.000 2.685 57 L HA 0.104 4.445 4.340 0.001 0.000 0.233 57 L C 1.497 178.482 176.870 0.190 0.000 1.173 57 L CA -0.403 54.477 54.840 0.066 0.000 0.961 57 L CB -0.243 41.871 42.059 0.093 0.000 1.217 57 L HN 0.080 nan 8.230 nan 0.000 0.478 58 F N 3.569 123.522 119.950 0.004 0.000 2.091 58 F HA -0.140 4.388 4.527 0.001 0.000 0.299 58 F C -0.416 175.409 175.800 0.042 0.000 1.103 58 F CA 1.778 59.776 58.000 -0.003 0.000 1.228 58 F CB -1.075 37.876 39.000 -0.082 0.000 0.984 58 F HN 0.114 nan 8.300 nan 0.000 0.477 59 P HA -0.217 nan 4.420 nan 0.000 0.222 59 P C 1.030 178.250 177.300 -0.134 0.000 1.147 59 P CA 1.886 64.940 63.100 -0.076 0.000 0.790 59 P CB -0.495 31.247 31.700 0.069 0.000 0.780 60 E N -0.855 119.290 120.200 -0.092 0.000 2.358 60 E HA -0.165 4.186 4.350 0.001 0.000 0.195 60 E C 1.473 177.895 176.600 -0.297 0.000 1.010 60 E CA 0.677 56.974 56.400 -0.171 0.000 0.856 60 E CB -0.488 29.110 29.700 -0.168 0.000 0.795 60 E HN 0.369 nan 8.360 nan 0.000 0.504 61 H N -0.551 118.368 119.070 -0.251 0.000 2.729 61 H HA 0.285 4.842 4.556 0.001 0.000 0.263 61 H C -0.124 175.011 175.328 -0.322 0.000 0.961 61 H CA 0.106 56.004 56.048 -0.251 0.000 1.217 61 H CB 1.263 30.889 29.762 -0.227 0.000 1.447 61 H HN 0.125 nan 8.280 nan 0.000 0.496 62 L N 0.558 121.550 121.223 -0.384 0.000 2.526 62 L HA 0.298 4.638 4.340 0.001 0.000 0.263 62 L C -0.843 175.784 176.870 -0.405 0.000 0.943 62 L CA -0.375 54.209 54.840 -0.426 0.000 0.859 62 L CB 2.478 44.190 42.059 -0.578 0.000 1.313 62 L HN -0.121 nan 8.230 nan 0.000 0.406 63 T N 3.727 118.141 114.554 -0.234 0.000 2.807 63 T HA 0.805 5.156 4.350 0.001 0.000 0.279 63 T C -1.637 172.971 174.700 -0.153 0.000 0.993 63 T CA -0.311 61.694 62.100 -0.159 0.000 0.970 63 T CB 1.114 69.916 68.868 -0.111 0.000 0.950 63 T HN 0.671 nan 8.240 nan 0.000 0.441 64 V N 5.309 125.132 119.914 -0.152 0.000 3.012 64 V HA 0.770 4.891 4.120 0.001 0.000 0.307 64 V C -1.290 174.594 176.094 -0.349 0.000 1.166 64 V CA -0.938 61.194 62.300 -0.280 0.000 0.974 64 V CB 2.256 33.863 31.823 -0.360 0.000 1.040 64 V HN 0.992 nan 8.190 nan 0.000 0.428 65 R N 4.226 124.483 120.500 -0.404 0.000 2.621 65 R HA 0.661 5.001 4.340 0.001 0.000 0.292 65 R C -1.995 174.089 176.300 -0.360 0.000 0.969 65 R CA -0.439 55.486 56.100 -0.292 0.000 0.887 65 R CB 1.680 31.927 30.300 -0.088 0.000 1.180 65 R HN 0.593 nan 8.270 nan 0.000 0.450 66 F N 1.281 121.280 119.950 0.081 0.000 2.458 66 F HA 0.326 4.854 4.527 0.001 0.000 0.330 66 F C 1.042 176.917 175.800 0.126 0.000 1.082 66 F CA -0.534 57.541 58.000 0.125 0.000 0.995 66 F CB 1.937 40.952 39.000 0.024 0.000 1.170 66 F HN 0.497 nan 8.300 nan 0.000 0.478 67 T N -1.727 113.069 114.554 0.404 0.000 2.766 67 T HA 0.168 4.518 4.350 0.001 0.000 0.295 67 T C -0.233 174.587 174.700 0.201 0.000 1.024 67 T CA -1.095 61.168 62.100 0.271 0.000 1.018 67 T CB 0.461 69.497 68.868 0.280 0.000 1.002 67 T HN 0.365 nan 8.240 nan 0.000 0.532 68 D N 0.982 121.455 120.400 0.123 0.000 2.455 68 D HA 0.187 4.827 4.640 0.001 0.000 0.241 68 D C 0.176 176.491 176.300 0.026 0.000 1.138 68 D CA -0.144 53.892 54.000 0.061 0.000 0.877 68 D CB 0.736 41.569 40.800 0.055 0.000 1.187 68 D HN 0.388 nan 8.370 nan 0.000 0.451 69 V N 3.592 123.451 119.914 -0.091 0.000 2.572 69 V HA -0.044 4.077 4.120 0.001 0.000 0.291 69 V C 0.609 176.518 176.094 -0.310 0.000 1.039 69 V CA -0.159 61.976 62.300 -0.276 0.000 1.055 69 V CB 0.696 32.092 31.823 -0.711 0.000 0.969 69 V HN 0.329 nan 8.190 nan 0.000 0.482 70 Q N 4.395 124.027 119.800 -0.280 0.000 2.390 70 Q HA 0.438 4.778 4.340 0.001 0.000 0.249 70 Q C -0.829 174.923 176.000 -0.414 0.000 0.996 70 Q CA -0.111 55.542 55.803 -0.250 0.000 0.899 70 Q CB 1.090 29.725 28.738 -0.172 0.000 1.216 70 Q HN 0.573 nan 8.270 nan 0.000 0.465 71 F N 1.786 121.644 119.950 -0.154 0.000 2.385 71 F HA 0.270 4.797 4.527 0.001 0.000 0.336 71 F C 0.168 175.821 175.800 -0.244 0.000 1.100 71 F CA -0.598 57.312 58.000 -0.151 0.000 1.116 71 F CB 0.645 39.618 39.000 -0.046 0.000 1.166 71 F HN 0.359 nan 8.300 nan 0.000 0.511 72 Y N 1.326 121.771 120.300 0.241 0.000 2.299 72 Y HA 0.227 4.778 4.550 0.001 0.000 0.326 72 Y C 0.508 176.486 175.900 0.130 0.000 1.164 72 Y CA -0.704 57.482 58.100 0.143 0.000 1.234 72 Y CB 0.429 38.946 38.460 0.095 0.000 1.219 72 Y HN 0.382 nan 8.280 nan 0.000 0.497 73 E N 2.214 122.557 120.200 0.238 0.000 2.217 73 E HA 0.117 4.468 4.350 0.001 0.000 0.279 73 E C 0.002 176.666 176.600 0.107 0.000 1.068 73 E CA -0.176 56.302 56.400 0.131 0.000 0.882 73 E CB 0.612 30.365 29.700 0.089 0.000 1.039 73 E HN 0.688 nan 8.360 nan 0.000 0.418 74 T N -1.149 113.449 114.554 0.073 0.000 2.944 74 T HA 0.563 4.913 4.350 0.001 0.000 0.284 74 T C 1.146 175.860 174.700 0.024 0.000 1.010 74 T CA -0.308 61.822 62.100 0.050 0.000 1.025 74 T CB 1.758 70.653 68.868 0.045 0.000 1.079 74 T HN 0.261 nan 8.240 nan 0.000 0.516 75 A N 0.282 123.112 122.820 0.017 0.000 1.929 75 A HA 0.129 4.449 4.320 0.001 0.000 0.216 75 A C 1.008 178.593 177.584 0.001 0.000 1.176 75 A CA 0.995 53.036 52.037 0.008 0.000 0.628 75 A CB -0.574 18.430 19.000 0.006 0.000 0.816 75 A HN 0.853 nan 8.150 nan 0.000 0.444 76 D N -1.662 118.738 120.400 0.001 0.000 2.344 76 D HA 0.404 5.044 4.640 0.001 0.000 0.239 76 D C -2.215 174.077 176.300 -0.013 0.000 1.064 76 D CA -2.309 51.688 54.000 -0.005 0.000 0.829 76 D CB 1.693 42.491 40.800 -0.003 0.000 1.129 76 D HN -0.104 nan 8.370 nan 0.000 0.506 77 P HA -0.035 nan 4.420 nan 0.000 0.225 77 P C 0.260 177.541 177.300 -0.031 0.000 1.148 77 P CA 0.676 63.755 63.100 -0.034 0.000 0.779 77 P CB 0.392 32.076 31.700 -0.027 0.000 0.780 78 D N -1.056 119.336 120.400 -0.015 0.000 2.328 78 D HA 0.095 4.736 4.640 0.001 0.000 0.226 78 D C 0.187 176.471 176.300 -0.027 0.000 1.066 78 D CA 0.294 54.281 54.000 -0.021 0.000 0.861 78 D CB -0.029 40.758 40.800 -0.022 0.000 0.912 78 D HN 0.154 nan 8.370 nan 0.000 0.521 79 L N 0.414 121.626 121.223 -0.019 0.000 2.381 79 L HA 0.639 4.980 4.340 0.001 0.000 0.274 79 L C -1.322 175.553 176.870 0.007 0.000 0.988 79 L CA -0.768 54.071 54.840 -0.002 0.000 0.824 79 L CB 1.824 43.890 42.059 0.013 0.000 1.263 79 L HN -0.163 nan 8.230 nan 0.000 0.410 80 A N 5.933 128.772 122.820 0.032 0.000 2.386 80 A HA 0.885 5.206 4.320 0.001 0.000 0.311 80 A C -1.164 176.542 177.584 0.203 0.000 1.068 80 A CA -0.465 51.636 52.037 0.108 0.000 0.743 80 A CB 1.123 20.175 19.000 0.087 0.000 1.258 80 A HN 0.650 nan 8.150 nan 0.000 0.429 81 I N 1.845 122.610 120.570 0.325 0.000 2.468 81 I HA 0.568 4.739 4.170 0.001 0.000 0.285 81 I C 0.325 176.675 176.117 0.389 0.000 1.039 81 I CA -0.340 61.157 61.300 0.328 0.000 1.074 81 I CB 2.270 40.447 38.000 0.295 0.000 1.228 81 I HN 0.766 nan 8.210 nan 0.000 0.436 82 G N 4.732 113.660 108.800 0.215 0.000 2.571 82 G HA2 0.650 4.611 3.960 0.001 0.000 0.304 82 G HA3 0.650 4.611 3.960 0.001 0.000 0.304 82 G C -1.329 173.603 174.900 0.052 0.000 1.314 82 G CA -0.398 44.639 45.100 -0.103 0.000 0.975 82 G HN 0.514 nan 8.290 nan 0.000 0.485 83 E N 0.036 120.212 120.200 -0.040 0.000 2.195 83 E HA 0.676 5.026 4.350 0.001 0.000 0.271 83 E C -1.123 175.569 176.600 0.153 0.000 0.923 83 E CA -0.532 55.881 56.400 0.022 0.000 0.790 83 E CB 2.352 32.054 29.700 0.003 0.000 1.155 83 E HN 0.498 nan 8.360 nan 0.000 0.402 84 F N -0.963 119.055 119.950 0.114 0.000 2.773 84 F HA 0.481 5.008 4.527 0.001 0.000 0.314 84 F C -1.244 174.799 175.800 0.405 0.000 1.160 84 F CA -1.251 56.853 58.000 0.174 0.000 0.920 84 F CB 1.141 40.180 39.000 0.065 0.000 1.323 84 F HN 0.430 nan 8.300 nan 0.000 0.457 85 H N -0.371 118.993 119.070 0.489 0.000 2.572 85 H HA 0.773 5.330 4.556 0.001 0.000 0.359 85 H C -0.732 174.965 175.328 0.614 0.000 1.134 85 H CA -0.479 55.826 56.048 0.428 0.000 1.187 85 H CB 2.103 32.002 29.762 0.229 0.000 1.597 85 H HN 1.101 nan 8.280 nan 0.000 0.524 86 G N 3.049 111.876 108.800 0.046 0.000 2.461 86 G HA2 0.370 4.331 3.960 0.001 0.000 0.323 86 G HA3 0.370 4.331 3.960 0.001 0.000 0.323 86 G C -1.373 173.355 174.900 -0.286 0.000 1.229 86 G CA -0.715 44.402 45.100 0.028 0.000 0.941 86 G HN 0.699 nan 8.290 nan 0.000 0.477 87 D N 0.582 120.896 120.400 -0.143 0.000 2.502 87 D HA 0.635 5.276 4.640 0.001 0.000 0.249 87 D C 0.202 176.431 176.300 -0.119 0.000 1.092 87 D CA -0.003 53.963 54.000 -0.057 0.000 0.839 87 D CB 2.281 43.123 40.800 0.071 0.000 1.264 87 D HN 0.683 nan 8.370 nan 0.000 0.511 88 G N -0.125 108.616 108.800 -0.098 0.000 2.682 88 G HA2 0.531 4.492 3.960 0.001 0.000 0.303 88 G HA3 0.531 4.492 3.960 0.001 0.000 0.303 88 G C -1.651 173.198 174.900 -0.084 0.000 1.341 88 G CA -0.430 44.604 45.100 -0.110 0.000 0.784 88 G HN 0.289 nan 8.290 nan 0.000 0.497 89 V N 0.535 120.391 119.914 -0.095 0.000 2.577 89 V HA 0.664 4.785 4.120 0.001 0.000 0.303 89 V C 0.405 176.436 176.094 -0.105 0.000 1.042 89 V CA -0.573 61.675 62.300 -0.086 0.000 0.872 89 V CB 1.342 33.119 31.823 -0.075 0.000 0.998 89 V HN 1.318 nan 8.190 nan 0.000 0.423 90 A N 3.319 126.080 122.820 -0.098 0.000 2.395 90 A HA 0.419 4.740 4.320 0.001 0.000 0.286 90 A C 1.354 178.880 177.584 -0.095 0.000 1.193 90 A CA 0.164 52.141 52.037 -0.100 0.000 0.852 90 A CB 0.119 19.060 19.000 -0.097 0.000 1.118 90 A HN 0.913 nan 8.150 nan 0.000 0.524 91 T N 2.303 116.787 114.554 -0.116 0.000 2.684 91 T HA -0.159 4.191 4.350 0.001 0.000 0.267 91 T C 1.893 176.526 174.700 -0.112 0.000 1.036 91 T CA 1.939 63.964 62.100 -0.124 0.000 1.148 91 T CB -0.236 68.532 68.868 -0.167 0.000 0.863 91 T HN 0.384 nan 8.240 nan 0.000 0.436 92 V N 1.969 121.814 119.914 -0.115 0.000 2.358 92 V HA -0.128 3.993 4.120 0.001 0.000 0.246 92 V C 2.768 178.825 176.094 -0.062 0.000 1.047 92 V CA 1.990 64.232 62.300 -0.096 0.000 1.035 92 V CB -0.709 31.062 31.823 -0.087 0.000 0.658 92 V HN 0.674 nan 8.190 nan 0.000 0.452 93 S N -0.481 115.188 115.700 -0.052 0.000 2.501 93 S HA 0.214 4.684 4.470 0.001 0.000 0.220 93 S C 1.805 176.377 174.600 -0.047 0.000 0.997 93 S CA 0.905 59.078 58.200 -0.044 0.000 0.919 93 S CB 0.554 63.729 63.200 -0.041 0.000 0.778 93 S HN 1.109 nan 8.310 nan 0.000 0.523 94 G N 0.937 109.703 108.800 -0.057 0.000 2.189 94 G HA2 -0.175 3.786 3.960 0.001 0.000 0.267 94 G HA3 -0.175 3.786 3.960 0.001 0.000 0.267 94 G C 0.505 175.374 174.900 -0.052 0.000 0.975 94 G CA 0.076 45.144 45.100 -0.054 0.000 0.644 94 G HN 1.177 nan 8.290 nan 0.000 0.537 95 G N 0.157 108.923 108.800 -0.056 0.000 2.432 95 G HA2 0.424 4.385 3.960 0.001 0.000 0.239 95 G HA3 0.424 4.385 3.960 0.001 0.000 0.239 95 G C 0.226 175.090 174.900 -0.060 0.000 1.291 95 G CA 0.032 45.099 45.100 -0.056 0.000 0.863 95 G HN 0.487 nan 8.290 nan 0.000 0.560 96 K N 0.489 120.860 120.400 -0.048 0.000 2.249 96 K HA 0.246 4.567 4.320 0.001 0.000 0.280 96 K C -0.550 176.020 176.600 -0.050 0.000 1.033 96 K CA -0.556 55.705 56.287 -0.043 0.000 0.946 96 K CB 1.586 34.071 32.500 -0.024 0.000 1.005 96 K HN 0.271 nan 8.250 nan 0.000 0.469 97 L N 2.304 123.494 121.223 -0.055 0.000 2.296 97 L HA 0.454 4.794 4.340 0.001 0.000 0.286 97 L C -1.139 175.704 176.870 -0.046 0.000 1.023 97 L CA -0.023 54.782 54.840 -0.058 0.000 0.812 97 L CB 1.348 43.369 42.059 -0.063 0.000 1.223 97 L HN 0.703 nan 8.230 nan 0.000 0.421 98 A N 4.746 127.546 122.820 -0.034 0.000 2.410 98 A HA 0.715 5.036 4.320 0.001 0.000 0.289 98 A C -0.921 176.608 177.584 -0.092 0.000 1.200 98 A CA -0.483 51.544 52.037 -0.017 0.000 0.751 98 A CB 0.999 20.075 19.000 0.127 0.000 1.161 98 A HN 0.639 nan 8.150 nan 0.000 0.459 99 Q N 1.295 120.909 119.800 -0.311 0.000 2.394 99 Q HA 0.567 4.908 4.340 0.001 0.000 0.273 99 Q C -1.762 173.982 176.000 -0.428 0.000 1.089 99 Q CA -0.324 55.267 55.803 -0.353 0.000 0.812 99 Q CB 1.983 30.460 28.738 -0.435 0.000 1.353 99 Q HN 0.652 nan 8.270 nan 0.000 0.438 100 D N 2.788 122.962 120.400 -0.378 0.000 2.593 100 D HA 0.290 4.931 4.640 0.001 0.000 0.251 100 D C -1.062 175.056 176.300 -0.303 0.000 1.140 100 D CA -0.065 53.835 54.000 -0.167 0.000 0.855 100 D CB 1.061 41.883 40.800 0.036 0.000 1.267 100 D HN 0.461 nan 8.370 nan 0.000 0.532 101 Y N 0.769 120.938 120.300 -0.218 0.000 2.468 101 Y HA 0.541 5.091 4.550 0.001 0.000 0.342 101 Y C 0.150 175.880 175.900 -0.282 0.000 1.021 101 Y CA -1.054 56.860 58.100 -0.311 0.000 1.079 101 Y CB 2.520 40.382 38.460 -0.998 0.000 1.226 101 Y HN 0.263 nan 8.280 nan 0.000 0.460 102 I N 2.028 122.670 120.570 0.120 0.000 2.439 102 I HA 0.454 4.624 4.170 0.001 0.000 0.283 102 I C -1.190 175.110 176.117 0.305 0.000 1.023 102 I CA -0.128 61.248 61.300 0.127 0.000 1.100 102 I CB 0.702 38.724 38.000 0.036 0.000 1.238 102 I HN 0.545 nan 8.210 nan 0.000 0.445 103 S N 6.062 121.947 115.700 0.309 0.000 2.462 103 S HA 0.541 5.011 4.470 0.001 0.000 0.294 103 S C -0.515 174.218 174.600 0.222 0.000 1.144 103 S CA -0.578 57.818 58.200 0.327 0.000 1.088 103 S CB 1.851 65.217 63.200 0.278 0.000 1.009 103 S HN 0.407 nan 8.310 nan 0.000 0.484 104 V N 4.593 124.634 119.914 0.211 0.000 2.357 104 V HA 0.424 4.545 4.120 0.001 0.000 0.284 104 V C -0.802 175.307 176.094 0.024 0.000 1.018 104 V CA -0.575 61.812 62.300 0.144 0.000 0.841 104 V CB 0.879 32.825 31.823 0.205 0.000 0.991 104 V HN 0.631 nan 8.190 nan 0.000 0.437 105 L N 6.311 127.515 121.223 -0.033 0.000 2.341 105 L HA 0.612 4.953 4.340 0.001 0.000 0.278 105 L C 0.199 177.040 176.870 -0.048 0.000 1.005 105 L CA -0.144 54.632 54.840 -0.108 0.000 0.818 105 L CB 1.751 43.681 42.059 -0.215 0.000 1.259 105 L HN 0.500 nan 8.230 nan 0.000 0.418 106 R N 1.550 122.026 120.500 -0.040 0.000 2.387 106 R HA 0.736 5.077 4.340 0.001 0.000 0.314 106 R C -0.519 175.743 176.300 -0.064 0.000 0.958 106 R CA -0.558 55.520 56.100 -0.036 0.000 0.846 106 R CB 1.877 32.167 30.300 -0.017 0.000 1.147 106 R HN 0.731 nan 8.270 nan 0.000 0.447 107 T N -0.356 114.156 114.554 -0.070 0.000 2.907 107 T HA 0.630 4.980 4.350 0.001 0.000 0.290 107 T C -0.492 174.155 174.700 -0.089 0.000 1.066 107 T CA -1.053 60.995 62.100 -0.087 0.000 1.012 107 T CB 2.553 71.367 68.868 -0.090 0.000 1.184 107 T HN 0.584 nan 8.240 nan 0.000 0.522 108 R N 0.340 120.775 120.500 -0.108 0.000 2.515 108 R HA 0.361 4.702 4.340 0.001 0.000 0.278 108 R C -1.232 174.942 176.300 -0.211 0.000 1.107 108 R CA -0.342 55.669 56.100 -0.148 0.000 0.945 108 R CB 0.922 31.146 30.300 -0.126 0.000 1.219 108 R HN 0.869 nan 8.270 nan 0.000 0.434 109 D N 3.182 123.307 120.400 -0.458 0.000 2.751 109 D HA -0.192 4.449 4.640 0.001 0.000 0.233 109 D C 0.671 176.777 176.300 -0.324 0.000 1.149 109 D CA 2.041 55.634 54.000 -0.678 0.000 0.682 109 D CB -0.971 39.644 40.800 -0.308 0.000 1.068 109 D HN 1.088 nan 8.370 nan 0.000 0.429 110 G N -0.605 108.085 108.800 -0.183 0.000 2.162 110 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 110 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 110 G C 0.137 175.010 174.900 -0.046 0.000 0.976 110 G CA 0.649 45.750 45.100 0.002 0.000 0.655 110 G HN 0.517 nan 8.290 nan 0.000 0.533 111 Q N -0.710 119.053 119.800 -0.061 0.000 2.345 111 Q HA 0.674 5.014 4.340 0.001 0.000 0.268 111 Q C 0.104 176.050 176.000 -0.090 0.000 1.054 111 Q CA -1.028 54.744 55.803 -0.052 0.000 0.835 111 Q CB 1.998 30.761 28.738 0.041 0.000 1.339 111 Q HN 0.364 nan 8.270 nan 0.000 0.447 112 I N 2.825 123.281 120.570 -0.190 0.000 2.396 112 I HA -0.032 4.138 4.170 0.001 0.000 0.289 112 I C 0.911 176.998 176.117 -0.050 0.000 1.056 112 I CA 0.148 61.290 61.300 -0.263 0.000 1.365 112 I CB 0.478 38.024 38.000 -0.758 0.000 1.407 112 I HN 0.551 nan 8.210 nan 0.000 0.509 113 L N 6.256 127.458 121.223 -0.036 0.000 2.253 113 L HA 0.208 4.548 4.340 0.001 0.000 0.205 113 L C 0.127 177.042 176.870 0.075 0.000 1.078 113 L CA 0.653 55.490 54.840 -0.006 0.000 0.805 113 L CB 0.090 42.097 42.059 -0.087 0.000 0.963 113 L HN 0.453 nan 8.230 nan 0.000 0.459 114 L N -0.918 120.347 121.223 0.069 0.000 2.505 114 L HA 0.372 4.713 4.340 0.001 0.000 0.266 114 L C -1.581 175.391 176.870 0.170 0.000 0.954 114 L CA -0.342 54.576 54.840 0.131 0.000 0.852 114 L CB 1.707 43.807 42.059 0.069 0.000 1.282 114 L HN -0.055 nan 8.230 nan 0.000 0.403 115 Y N 5.062 125.456 120.300 0.157 0.000 2.388 115 Y HA 0.557 5.108 4.550 0.001 0.000 0.328 115 Y C -0.351 175.649 175.900 0.167 0.000 0.963 115 Y CA -0.769 57.431 58.100 0.167 0.000 1.240 115 Y CB 0.869 39.487 38.460 0.263 0.000 1.118 115 Y HN 0.703 nan 8.280 nan 0.000 0.484 116 R N 4.619 125.326 120.500 0.345 0.000 2.247 116 R HA 0.158 4.499 4.340 0.001 0.000 0.329 116 R C -1.462 174.988 176.300 0.251 0.000 1.014 116 R CA -0.473 55.733 56.100 0.176 0.000 0.907 116 R CB 0.351 30.684 30.300 0.055 0.000 1.146 116 R HN 0.637 nan 8.270 nan 0.000 0.499 117 D N 4.996 125.580 120.400 0.308 0.000 2.493 117 D HA 0.127 4.768 4.640 0.001 0.000 0.235 117 D C -1.037 175.353 176.300 0.149 0.000 1.117 117 D CA -0.332 54.003 54.000 0.559 0.000 0.930 117 D CB 0.069 41.367 40.800 0.830 0.000 1.010 117 D HN 0.276 nan 8.370 nan 0.000 0.514 118 F N 3.781 123.777 119.950 0.078 0.000 2.412 118 F HA 0.460 4.988 4.527 0.001 0.000 0.348 118 F C 0.440 176.240 175.800 0.000 0.000 1.102 118 F CA -0.108 57.758 58.000 -0.223 0.000 1.196 118 F CB 0.656 39.525 39.000 -0.219 0.000 1.144 118 F HN 0.244 nan 8.300 nan 0.000 0.541 119 W N 1.625 123.029 121.300 0.172 0.000 3.005 119 W HA 0.278 4.939 4.660 0.001 0.000 0.343 119 W C -1.630 174.929 176.519 0.066 0.000 1.243 119 W CA -1.032 56.296 57.345 -0.028 0.000 1.186 119 W CB 1.031 30.331 29.460 -0.267 0.000 1.453 119 W HN 0.261 nan 8.180 nan 0.000 0.575 120 N N 3.480 122.382 118.700 0.337 0.000 2.415 120 N HA 0.209 4.950 4.740 0.001 0.000 0.246 120 N C -1.131 174.567 175.510 0.314 0.000 1.078 120 N CA -2.143 51.048 53.050 0.236 0.000 0.942 120 N CB 1.322 39.873 38.487 0.107 0.000 1.140 120 N HN 0.044 nan 8.380 nan 0.000 0.501 121 P HA -0.110 nan 4.420 nan 0.000 0.220 121 P C 1.527 178.900 177.300 0.122 0.000 1.148 121 P CA 0.822 64.068 63.100 0.243 0.000 0.803 121 P CB 0.558 32.284 31.700 0.043 0.000 0.782 122 L N -0.811 120.449 121.223 0.062 0.000 2.046 122 L HA -0.116 4.224 4.340 0.001 0.000 0.208 122 L C 2.936 179.822 176.870 0.028 0.000 1.077 122 L CA 1.342 56.196 54.840 0.024 0.000 0.747 122 L CB -0.628 41.433 42.059 0.004 0.000 0.896 122 L HN -0.119 nan 8.230 nan 0.000 0.432 123 R N -1.016 119.512 120.500 0.047 0.000 2.092 123 R HA -0.139 4.202 4.340 0.001 0.000 0.231 123 R C 2.134 178.442 176.300 0.013 0.000 1.119 123 R CA 1.084 57.197 56.100 0.021 0.000 0.970 123 R CB -0.888 29.419 30.300 0.011 0.000 0.864 123 R HN 0.530 nan 8.270 nan 0.000 0.440 124 H N 0.611 119.637 119.070 -0.073 0.000 2.357 124 H HA 0.014 4.571 4.556 0.001 0.000 0.301 124 H C 2.069 177.340 175.328 -0.094 0.000 1.082 124 H CA 1.237 57.194 56.048 -0.153 0.000 1.342 124 H CB 0.214 29.805 29.762 -0.286 0.000 1.389 124 H HN 0.073 nan 8.280 nan 0.000 0.511 125 L N 0.635 121.818 121.223 -0.067 0.000 2.083 125 L HA -0.169 4.171 4.340 0.001 0.000 0.209 125 L C 2.545 179.364 176.870 -0.084 0.000 1.083 125 L CA 1.153 55.941 54.840 -0.087 0.000 0.752 125 L CB -0.298 41.735 42.059 -0.044 0.000 0.899 125 L HN 0.346 nan 8.230 nan 0.000 0.433 126 E N 0.075 120.235 120.200 -0.065 0.000 2.051 126 E HA -0.245 4.106 4.350 0.001 0.000 0.192 126 E C 2.322 178.874 176.600 -0.079 0.000 0.991 126 E CA 1.227 57.594 56.400 -0.055 0.000 0.799 126 E CB -0.161 29.519 29.700 -0.034 0.000 0.748 126 E HN 0.521 nan 8.360 nan 0.000 0.449 127 A N 0.982 123.728 122.820 -0.122 0.000 1.902 127 A HA -0.176 4.144 4.320 0.001 0.000 0.217 127 A C 2.080 179.575 177.584 -0.149 0.000 1.181 127 A CA 1.157 53.109 52.037 -0.142 0.000 0.623 127 A CB -0.454 18.434 19.000 -0.186 0.000 0.818 127 A HN 0.106 nan 8.150 nan 0.000 0.443 128 L N -0.524 120.580 121.223 -0.198 0.000 2.201 128 L HA 0.065 4.406 4.340 0.001 0.000 0.212 128 L C 1.665 178.503 176.870 -0.054 0.000 1.105 128 L CA 1.144 55.910 54.840 -0.123 0.000 0.775 128 L CB -1.133 40.867 42.059 -0.100 0.000 0.913 128 L HN 0.400 nan 8.230 nan 0.000 0.440 129 G N 0.000 108.769 108.800 -0.052 0.000 5.446 129 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 129 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 129 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925