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 3hm2_1_B DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKP HETLWDIGGG SGSIAIEWLR STPQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIGXXLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HTVGSFITXK PALPVHQWTV VKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.850 174.900 -0.084 0.000 0.946 3 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 4 Q N -0.223 119.504 119.800 -0.122 0.000 2.392 4 Q HA 0.432 4.772 4.340 -0.000 0.000 0.219 4 Q C 2.210 178.143 176.000 -0.113 0.000 0.895 4 Q CA -0.064 55.688 55.803 -0.085 0.000 0.929 4 Q CB 0.194 28.888 28.738 -0.074 0.000 1.077 4 Q HN 0.383 nan 8.270 nan 0.000 0.532 5 L N 0.467 121.584 121.223 -0.177 0.000 2.056 5 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 5 L C 2.519 179.422 176.870 0.056 0.000 1.078 5 L CA 1.938 56.691 54.840 -0.146 0.000 0.749 5 L CB -0.738 41.253 42.059 -0.114 0.000 0.901 5 L HN 0.462 nan 8.230 nan 0.000 0.433 6 T N -2.784 111.874 114.554 0.172 0.000 2.759 6 T HA -0.259 4.091 4.350 -0.000 0.000 0.269 6 T C 1.972 176.744 174.700 0.120 0.000 1.042 6 T CA 1.063 63.340 62.100 0.294 0.000 1.140 6 T CB -0.229 68.808 68.868 0.282 0.000 0.864 6 T HN 0.108 nan 8.240 nan 0.000 0.455 7 K N 1.291 121.713 120.400 0.036 0.000 2.009 7 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 7 K C 2.524 179.110 176.600 -0.024 0.000 1.049 7 K CA 1.985 58.278 56.287 0.009 0.000 0.929 7 K CB -0.602 31.890 32.500 -0.013 0.000 0.714 7 K HN 0.685 nan 8.250 nan 0.000 0.440 8 Q N -0.358 119.387 119.800 -0.092 0.000 2.002 8 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 8 Q C 2.076 178.016 176.000 -0.099 0.000 0.988 8 Q CA 1.641 57.356 55.803 -0.147 0.000 0.843 8 Q CB -0.227 28.341 28.738 -0.283 0.000 0.908 8 Q HN 0.462 nan 8.270 nan 0.000 0.420 9 H N -0.576 118.501 119.070 0.012 0.000 2.387 9 H HA -0.089 4.466 4.556 -0.000 0.000 0.299 9 H C 2.225 177.504 175.328 -0.083 0.000 1.099 9 H CA 1.518 57.551 56.048 -0.024 0.000 1.315 9 H CB -0.190 29.573 29.762 0.002 0.000 1.380 9 H HN 0.168 nan 8.280 nan 0.000 0.513 10 V N 1.064 121.013 119.914 0.058 0.000 2.453 10 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 10 V C 2.424 178.494 176.094 -0.041 0.000 1.048 10 V CA 1.476 63.770 62.300 -0.009 0.000 1.049 10 V CB -0.263 31.596 31.823 0.059 0.000 0.672 10 V HN 0.348 nan 8.190 nan 0.000 0.457 11 R N 0.594 121.070 120.500 -0.041 0.000 2.081 11 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 11 R C 2.470 178.717 176.300 -0.088 0.000 1.131 11 R CA 1.460 57.506 56.100 -0.090 0.000 0.960 11 R CB -0.714 29.540 30.300 -0.077 0.000 0.856 11 R HN 0.507 nan 8.270 nan 0.000 0.436 12 A N 1.756 124.541 122.820 -0.057 0.000 1.865 12 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 12 A C 2.249 179.792 177.584 -0.070 0.000 1.191 12 A CA 1.379 53.388 52.037 -0.046 0.000 0.623 12 A CB -0.767 18.227 19.000 -0.010 0.000 0.826 12 A HN 0.188 nan 8.150 nan 0.000 0.444 13 L N -0.858 120.288 121.223 -0.128 0.000 2.013 13 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 13 L C 3.151 179.976 176.870 -0.075 0.000 1.073 13 L CA 1.263 55.985 54.840 -0.197 0.000 0.753 13 L CB -0.741 40.997 42.059 -0.536 0.000 0.890 13 L HN 0.487 nan 8.230 nan 0.000 0.432 14 A N 0.454 123.240 122.820 -0.056 0.000 1.892 14 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 14 A C 2.163 179.742 177.584 -0.007 0.000 1.188 14 A CA 1.797 53.830 52.037 -0.006 0.000 0.631 14 A CB -0.573 18.284 19.000 -0.238 0.000 0.822 14 A HN 0.333 nan 8.150 nan 0.000 0.447 15 I N -0.209 120.337 120.570 -0.041 0.000 2.202 15 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 15 I C 2.791 178.919 176.117 0.019 0.000 1.091 15 I CA 1.682 62.985 61.300 0.006 0.000 1.368 15 I CB -1.556 36.435 38.000 -0.015 0.000 1.058 15 I HN 0.510 nan 8.210 nan 0.000 0.410 16 S N 1.641 117.341 115.700 0.001 0.000 2.401 16 S HA -0.331 4.139 4.470 -0.000 0.000 0.236 16 S C 2.294 176.923 174.600 0.048 0.000 1.058 16 S CA 2.617 60.825 58.200 0.013 0.000 1.151 16 S CB -0.477 62.727 63.200 0.006 0.000 1.049 16 S HN 0.496 nan 8.310 nan 0.000 0.432 17 A N 1.475 124.343 122.820 0.080 0.000 1.883 17 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 17 A C 2.426 180.085 177.584 0.126 0.000 1.186 17 A CA 1.832 53.940 52.037 0.118 0.000 0.624 17 A CB -1.057 18.047 19.000 0.173 0.000 0.822 17 A HN 0.634 nan 8.150 nan 0.000 0.444 18 L N -1.484 119.839 121.223 0.166 0.000 2.079 18 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 18 L C 1.496 178.480 176.870 0.189 0.000 1.081 18 L CA 0.612 55.599 54.840 0.244 0.000 0.752 18 L CB -0.798 41.504 42.059 0.404 0.000 0.896 18 L HN 0.656 nan 8.230 nan 0.000 0.433 19 A N -0.610 122.264 122.820 0.090 0.000 2.237 19 A HA -0.108 4.212 4.320 -0.000 0.000 0.281 19 A C -2.271 175.282 177.584 -0.051 0.000 1.414 19 A CA -0.502 51.542 52.037 0.012 0.000 0.733 19 A CB -1.929 17.086 19.000 0.026 0.000 1.168 19 A HN 0.205 nan 8.150 nan 0.000 0.347 20 P HA 0.500 nan 4.420 nan 0.000 0.282 20 P C 0.146 177.235 177.300 -0.352 0.000 1.262 20 P CA 0.190 62.961 63.100 -0.549 0.000 0.773 20 P CB 1.051 32.189 31.700 -0.936 0.000 0.879 21 K N 3.309 123.547 120.400 -0.271 0.000 2.279 21 K HA 0.591 4.911 4.320 -0.000 0.000 0.238 21 K C -2.570 173.926 176.600 -0.173 0.000 1.084 21 K CA -2.316 53.872 56.287 -0.165 0.000 0.885 21 K CB 0.493 32.950 32.500 -0.071 0.000 1.319 21 K HN 0.175 nan 8.250 nan 0.000 0.494 22 P HA 0.003 nan 4.420 nan 0.000 0.268 22 P C -1.156 176.079 177.300 -0.108 0.000 1.205 22 P CA 0.573 63.531 63.100 -0.237 0.000 0.771 22 P CB 0.207 31.814 31.700 -0.155 0.000 0.858 23 H N -1.275 117.783 119.070 -0.021 0.000 2.862 23 H HA -0.156 4.400 4.556 -0.000 0.000 0.290 23 H C -0.280 175.070 175.328 0.038 0.000 1.211 23 H CA 0.685 56.738 56.048 0.008 0.000 1.140 23 H CB -1.808 27.952 29.762 -0.002 0.000 1.341 23 H HN 0.596 nan 8.280 nan 0.000 0.392 24 E N 0.682 120.963 120.200 0.135 0.000 2.212 24 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 24 E C -0.019 176.779 176.600 0.330 0.000 0.956 24 E CA -0.633 55.892 56.400 0.209 0.000 0.825 24 E CB 1.556 31.393 29.700 0.228 0.000 1.167 24 E HN 0.100 nan 8.360 nan 0.000 0.400 25 T N 1.946 116.646 114.554 0.244 0.000 2.792 25 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 25 T C -0.794 173.897 174.700 -0.014 0.000 0.990 25 T CA -0.655 61.546 62.100 0.168 0.000 0.960 25 T CB 0.693 69.596 68.868 0.059 0.000 0.939 25 T HN 0.207 nan 8.240 nan 0.000 0.439 26 L N 3.523 124.583 121.223 -0.270 0.000 2.287 26 L HA 0.619 4.959 4.340 -0.000 0.000 0.287 26 L C -1.365 175.438 176.870 -0.113 0.000 1.022 26 L CA -0.499 53.946 54.840 -0.658 0.000 0.814 26 L CB 0.484 41.361 42.059 -1.969 0.000 1.217 26 L HN 0.587 nan 8.230 nan 0.000 0.420 27 W N 3.945 125.119 121.300 -0.211 0.000 2.345 27 W HA 0.285 4.945 4.660 -0.000 0.000 0.308 27 W C -0.119 176.406 176.519 0.009 0.000 1.273 27 W CA -0.654 56.682 57.345 -0.015 0.000 1.243 27 W CB 0.698 30.212 29.460 0.089 0.000 1.260 27 W HN 0.530 nan 8.180 nan 0.000 0.509 28 D N 4.040 124.591 120.400 0.253 0.000 2.460 28 D HA 0.353 4.993 4.640 -0.000 0.000 0.232 28 D C -1.200 175.290 176.300 0.317 0.000 1.079 28 D CA -0.397 53.749 54.000 0.242 0.000 0.864 28 D CB 0.189 41.045 40.800 0.094 0.000 1.048 28 D HN 0.079 nan 8.370 nan 0.000 0.523 29 I N 3.524 124.304 120.570 0.350 0.000 2.378 29 I HA 0.716 4.886 4.170 -0.000 0.000 0.291 29 I C 1.207 177.459 176.117 0.226 0.000 0.992 29 I CA 0.107 61.610 61.300 0.338 0.000 1.154 29 I CB 1.559 39.765 38.000 0.344 0.000 1.315 29 I HN 0.653 nan 8.210 nan 0.000 0.448 30 G N 4.158 113.073 108.800 0.192 0.000 2.475 30 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.223 30 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.223 30 G C 0.299 175.281 174.900 0.136 0.000 1.201 30 G CA -0.524 44.656 45.100 0.134 0.000 0.962 30 G HN 1.070 nan 8.290 nan 0.000 0.586 31 G N 0.544 109.418 108.800 0.124 0.000 2.138 31 G HA2 0.504 4.463 3.960 -0.000 0.000 0.256 31 G HA3 0.504 4.463 3.960 -0.000 0.000 0.256 31 G C 1.608 176.590 174.900 0.135 0.000 1.141 31 G CA 1.888 47.059 45.100 0.118 0.000 0.967 31 G HN 2.560 nan 8.290 nan 0.000 0.435 32 G N 1.558 110.418 108.800 0.100 0.000 2.350 32 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.298 32 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.298 32 G C 0.667 175.625 174.900 0.096 0.000 1.037 32 G CA 0.636 45.788 45.100 0.086 0.000 1.074 32 G HN 1.906 nan 8.290 nan 0.000 0.511 33 S N -0.306 115.452 115.700 0.097 0.000 2.629 33 S HA 0.479 4.949 4.470 -0.000 0.000 0.302 33 S C 1.706 176.335 174.600 0.048 0.000 1.244 33 S CA 1.616 59.872 58.200 0.094 0.000 1.098 33 S CB 0.480 63.733 63.200 0.088 0.000 0.858 33 S HN 2.248 nan 8.310 nan 0.000 0.502 34 G N 3.689 112.513 108.800 0.041 0.000 2.905 34 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.196 34 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.196 34 G C 1.254 176.160 174.900 0.010 0.000 1.044 34 G CA 0.316 45.423 45.100 0.011 0.000 0.778 34 G HN 0.710 nan 8.290 nan 0.000 0.474 35 S N 0.501 116.210 115.700 0.014 0.000 2.370 35 S HA 0.047 4.517 4.470 -0.000 0.000 0.226 35 S C 2.253 176.839 174.600 -0.023 0.000 1.033 35 S CA 1.410 59.609 58.200 -0.001 0.000 1.011 35 S CB -0.234 62.968 63.200 0.003 0.000 0.852 35 S HN 0.436 nan 8.310 nan 0.000 0.457 36 I N 1.248 121.783 120.570 -0.058 0.000 2.333 36 I HA -0.108 4.062 4.170 -0.000 0.000 0.246 36 I C 2.710 178.822 176.117 -0.010 0.000 1.106 36 I CA 0.973 62.201 61.300 -0.120 0.000 1.411 36 I CB -1.037 36.739 38.000 -0.374 0.000 1.082 36 I HN 0.246 nan 8.210 nan 0.000 0.420 37 A N 1.564 124.375 122.820 -0.015 0.000 1.873 37 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 37 A C 2.186 179.828 177.584 0.097 0.000 1.193 37 A CA 1.828 53.866 52.037 0.001 0.000 0.629 37 A CB -0.860 18.120 19.000 -0.034 0.000 0.826 37 A HN 0.283 nan 8.150 nan 0.000 0.447 38 I N -0.388 120.216 120.570 0.055 0.000 2.264 38 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 38 I C 2.404 178.564 176.117 0.072 0.000 1.111 38 I CA 2.043 63.377 61.300 0.056 0.000 1.382 38 I CB -0.308 37.706 38.000 0.024 0.000 1.060 38 I HN 0.515 nan 8.210 nan 0.000 0.418 39 E N -0.165 120.076 120.200 0.068 0.000 2.122 39 E HA -0.227 4.123 4.350 -0.000 0.000 0.190 39 E C 2.057 178.716 176.600 0.098 0.000 0.977 39 E CA 0.852 57.284 56.400 0.053 0.000 0.820 39 E CB -0.520 29.189 29.700 0.015 0.000 0.770 39 E HN 0.491 nan 8.360 nan 0.000 0.462 40 W N 1.469 122.735 121.300 -0.057 0.000 2.302 40 W HA -0.280 4.380 4.660 -0.000 0.000 0.320 40 W C 1.482 177.982 176.519 -0.031 0.000 1.241 40 W CA 1.657 58.976 57.345 -0.043 0.000 1.264 40 W CB -0.784 28.657 29.460 -0.031 0.000 1.154 40 W HN 0.177 nan 8.180 nan 0.000 0.483 41 L N 0.365 121.773 121.223 0.308 0.000 2.017 41 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 41 L C 2.995 179.881 176.870 0.027 0.000 1.073 41 L CA 1.605 56.546 54.840 0.169 0.000 0.745 41 L CB -0.887 41.273 42.059 0.169 0.000 0.894 41 L HN -0.074 nan 8.230 nan 0.000 0.432 42 R N 0.166 120.681 120.500 0.025 0.000 2.088 42 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 42 R C 2.470 178.741 176.300 -0.050 0.000 1.136 42 R CA 2.029 58.122 56.100 -0.011 0.000 0.926 42 R CB -0.781 29.517 30.300 -0.004 0.000 0.837 42 R HN 0.447 nan 8.270 nan 0.000 0.429 43 S N -0.315 115.346 115.700 -0.066 0.000 2.493 43 S HA -0.072 4.398 4.470 -0.000 0.000 0.243 43 S C 0.367 174.890 174.600 -0.130 0.000 0.991 43 S CA 0.873 59.019 58.200 -0.090 0.000 0.957 43 S CB -0.076 63.067 63.200 -0.095 0.000 0.756 43 S HN 0.230 nan 8.310 nan 0.000 0.521 44 T N 2.299 116.754 114.554 -0.165 0.000 3.032 44 T HA 0.571 4.921 4.350 -0.000 0.000 0.312 44 T C -3.271 171.324 174.700 -0.174 0.000 1.078 44 T CA -1.354 60.622 62.100 -0.207 0.000 1.028 44 T CB 2.149 70.811 68.868 -0.342 0.000 1.091 44 T HN -0.082 nan 8.240 nan 0.000 0.457 45 P HA 0.381 nan 4.420 nan 0.000 0.282 45 P C -0.613 176.594 177.300 -0.155 0.000 1.249 45 P CA -0.236 62.790 63.100 -0.124 0.000 0.806 45 P CB 0.330 31.967 31.700 -0.105 0.000 0.984 46 Q N -1.103 118.625 119.800 -0.120 0.000 2.447 46 Q HA -0.088 4.252 4.340 -0.000 0.000 0.316 46 Q C -0.590 175.332 176.000 -0.130 0.000 1.448 46 Q CA 0.518 56.238 55.803 -0.139 0.000 0.804 46 Q CB -2.735 25.853 28.738 -0.249 0.000 1.107 46 Q HN 0.670 nan 8.270 nan 0.000 0.373 47 T N -2.621 111.908 114.554 -0.042 0.000 2.864 47 T HA 0.790 5.140 4.350 -0.000 0.000 0.299 47 T C -0.131 174.677 174.700 0.179 0.000 1.166 47 T CA -0.271 61.861 62.100 0.052 0.000 1.007 47 T CB 2.439 71.268 68.868 -0.065 0.000 1.219 47 T HN 0.270 nan 8.240 nan 0.000 0.506 48 T N -1.220 113.519 114.554 0.308 0.000 2.876 48 T HA 0.833 5.183 4.350 -0.000 0.000 0.289 48 T C -0.543 174.312 174.700 0.258 0.000 1.014 48 T CA -0.969 61.275 62.100 0.241 0.000 0.986 48 T CB 1.612 70.576 68.868 0.159 0.000 1.021 48 T HN 1.216 nan 8.240 nan 0.000 0.458 49 A N 2.095 124.993 122.820 0.130 0.000 2.386 49 A HA 0.837 5.156 4.320 -0.000 0.000 0.311 49 A C -0.778 176.797 177.584 -0.015 0.000 1.068 49 A CA -0.830 51.192 52.037 -0.024 0.000 0.743 49 A CB 1.598 20.567 19.000 -0.052 0.000 1.258 49 A HN 0.877 nan 8.150 nan 0.000 0.429 50 V N 0.526 120.427 119.914 -0.022 0.000 2.680 50 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 50 V C -0.379 175.525 176.094 -0.316 0.000 1.052 50 V CA -0.590 61.604 62.300 -0.178 0.000 0.908 50 V CB 1.481 33.179 31.823 -0.209 0.000 1.001 50 V HN 1.034 nan 8.190 nan 0.000 0.431 51 C N 3.689 122.708 119.300 -0.469 0.000 2.493 51 C HA 0.714 5.174 4.460 -0.000 0.000 0.326 51 C C -0.539 174.048 174.990 -0.673 0.000 1.200 51 C CA -0.684 58.109 59.018 -0.375 0.000 1.739 51 C CB 1.126 28.758 27.740 -0.179 0.000 2.300 51 C HN 0.762 nan 8.230 nan 0.000 0.500 52 F N 2.316 122.225 119.950 -0.067 0.000 2.366 52 F HA 0.479 5.005 4.527 -0.000 0.000 0.366 52 F C 0.229 175.993 175.800 -0.060 0.000 1.096 52 F CA -0.159 57.786 58.000 -0.091 0.000 1.060 52 F CB 0.910 39.846 39.000 -0.107 0.000 1.282 52 F HN 0.434 nan 8.300 nan 0.000 0.450 53 E N 3.394 123.625 120.200 0.052 0.000 2.246 53 E HA 0.333 4.683 4.350 -0.000 0.000 0.266 53 E C 0.043 176.651 176.600 0.013 0.000 0.880 53 E CA -0.423 55.992 56.400 0.025 0.000 0.762 53 E CB 1.687 31.385 29.700 -0.004 0.000 1.180 53 E HN 0.634 nan 8.360 nan 0.000 0.416 54 I N 2.177 122.754 120.570 0.012 0.000 2.206 54 I HA 0.030 4.200 4.170 -0.000 0.000 0.239 54 I C 0.731 176.845 176.117 -0.004 0.000 1.078 54 I CA 0.450 61.750 61.300 -0.000 0.000 1.367 54 I CB 0.070 38.069 38.000 -0.002 0.000 1.078 54 I HN 0.404 nan 8.210 nan 0.000 0.413 55 S N 1.662 117.362 115.700 -0.001 0.000 2.525 55 S HA -0.102 4.367 4.470 -0.000 0.000 0.285 55 S C 1.183 175.779 174.600 -0.006 0.000 1.283 55 S CA 0.029 58.228 58.200 -0.002 0.000 1.072 55 S CB 0.297 63.498 63.200 0.001 0.000 0.867 55 S HN 0.430 nan 8.310 nan 0.000 0.492 56 E N 2.780 122.975 120.200 -0.008 0.000 2.273 56 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 56 E C 0.685 177.279 176.600 -0.010 0.000 1.002 56 E CA 1.173 57.567 56.400 -0.010 0.000 0.828 56 E CB 0.175 29.870 29.700 -0.009 0.000 0.747 56 E HN 0.725 nan 8.360 nan 0.000 0.491 57 E N -0.874 119.322 120.200 -0.007 0.000 2.490 57 E HA 0.074 4.424 4.350 -0.000 0.000 0.209 57 E C 1.723 178.320 176.600 -0.005 0.000 0.971 57 E CA -0.177 56.220 56.400 -0.006 0.000 0.988 57 E CB 0.206 29.904 29.700 -0.004 0.000 1.029 57 E HN 0.194 nan 8.360 nan 0.000 0.496 58 R N 0.934 121.432 120.500 -0.003 0.000 2.161 58 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 58 R C 2.175 178.471 176.300 -0.007 0.000 1.055 58 R CA 0.261 56.360 56.100 -0.001 0.000 0.996 58 R CB 0.120 30.423 30.300 0.005 0.000 0.901 58 R HN 0.031 nan 8.270 nan 0.000 0.456 59 R N 0.862 121.354 120.500 -0.013 0.000 2.115 59 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 59 R C 1.218 177.506 176.300 -0.021 0.000 1.111 59 R CA 0.896 56.982 56.100 -0.023 0.000 0.976 59 R CB -0.024 30.258 30.300 -0.030 0.000 0.870 59 R HN 0.292 nan 8.270 nan 0.000 0.445 60 E N 0.233 120.424 120.200 -0.015 0.000 2.463 60 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 60 E C 1.249 177.843 176.600 -0.010 0.000 1.083 60 E CA 0.119 56.511 56.400 -0.013 0.000 0.872 60 E CB 0.327 30.021 29.700 -0.010 0.000 0.966 60 E HN 0.018 nan 8.360 nan 0.000 0.491 61 R N -0.239 120.256 120.500 -0.009 0.000 2.492 61 R HA 0.206 4.546 4.340 -0.000 0.000 0.219 61 R C 1.524 177.820 176.300 -0.007 0.000 0.886 61 R CA 0.225 56.321 56.100 -0.006 0.000 1.003 61 R CB 0.112 30.410 30.300 -0.003 0.000 1.345 61 R HN 0.063 nan 8.270 nan 0.000 0.631 62 I N 0.436 121.000 120.570 -0.010 0.000 2.163 62 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 62 I C 1.901 178.010 176.117 -0.015 0.000 1.081 62 I CA 1.198 62.490 61.300 -0.012 0.000 1.353 62 I CB -0.158 37.829 38.000 -0.021 0.000 1.054 62 I HN 0.142 nan 8.210 nan 0.000 0.407 63 L N -0.055 121.156 121.223 -0.019 0.000 2.131 63 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 63 L C 2.696 179.558 176.870 -0.012 0.000 1.087 63 L CA 1.466 56.295 54.840 -0.019 0.000 0.767 63 L CB -0.307 41.737 42.059 -0.025 0.000 0.917 63 L HN 0.178 nan 8.230 nan 0.000 0.441 64 S N -0.308 115.386 115.700 -0.011 0.000 2.365 64 S HA -0.305 4.165 4.470 -0.000 0.000 0.225 64 S C 1.898 176.494 174.600 -0.006 0.000 1.039 64 S CA 2.296 60.492 58.200 -0.008 0.000 1.033 64 S CB -0.583 62.612 63.200 -0.007 0.000 0.887 64 S HN 0.685 nan 8.310 nan 0.000 0.447 65 N N 0.207 118.903 118.700 -0.006 0.000 2.106 65 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 65 N C 2.013 177.522 175.510 -0.002 0.000 1.029 65 N CA 0.962 54.010 53.050 -0.004 0.000 0.848 65 N CB -0.425 38.060 38.487 -0.003 0.000 1.007 65 N HN 0.497 nan 8.380 nan 0.000 0.423 66 A N 1.390 124.210 122.820 -0.001 0.000 1.869 66 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 66 A C 2.066 179.651 177.584 0.002 0.000 1.203 66 A CA 1.626 53.665 52.037 0.003 0.000 0.638 66 A CB -1.158 17.844 19.000 0.002 0.000 0.831 66 A HN 0.366 nan 8.150 nan 0.000 0.450 67 I N 0.130 120.699 120.570 -0.001 0.000 2.182 67 I HA -0.410 3.760 4.170 -0.000 0.000 0.248 67 I C 2.234 178.350 176.117 -0.002 0.000 1.073 67 I CA 1.785 63.084 61.300 -0.002 0.000 1.335 67 I CB -0.707 37.291 38.000 -0.004 0.000 1.031 67 I HN 0.391 nan 8.210 nan 0.000 0.420 68 N N 1.184 119.883 118.700 -0.002 0.000 2.039 68 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 68 N C 1.746 177.254 175.510 -0.003 0.000 1.044 68 N CA 1.401 54.449 53.050 -0.003 0.000 0.847 68 N CB -0.733 37.751 38.487 -0.004 0.000 1.030 68 N HN 0.319 nan 8.380 nan 0.000 0.422 69 L N 0.023 121.245 121.223 -0.002 0.000 2.633 69 L HA 0.103 4.443 4.340 -0.000 0.000 0.235 69 L C 1.314 178.183 176.870 -0.001 0.000 1.163 69 L CA 0.597 55.436 54.840 -0.002 0.000 0.859 69 L CB -0.831 41.228 42.059 -0.000 0.000 0.973 69 L HN 0.313 nan 8.230 nan 0.000 0.451 70 G N 0.064 108.864 108.800 -0.000 0.000 2.148 70 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 70 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 70 G C 0.632 175.534 174.900 0.004 0.000 0.981 70 G CA 0.383 45.483 45.100 -0.000 0.000 0.670 70 G HN 0.409 nan 8.290 nan 0.000 0.528 71 V N -0.884 119.035 119.914 0.008 0.000 3.170 71 V HA 0.530 4.650 4.120 -0.000 0.000 0.354 71 V C 1.822 177.926 176.094 0.017 0.000 1.350 71 V CA 1.064 63.374 62.300 0.017 0.000 1.244 71 V CB -0.139 31.701 31.823 0.028 0.000 1.222 71 V HN 0.758 nan 8.190 nan 0.000 0.478 72 S N -0.926 114.780 115.700 0.009 0.000 2.447 72 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 72 S C 1.448 176.052 174.600 0.008 0.000 1.006 72 S CA 1.260 59.464 58.200 0.006 0.000 0.957 72 S CB -0.360 62.841 63.200 0.001 0.000 0.773 72 S HN 0.587 nan 8.310 nan 0.000 0.507 73 D N 2.199 122.606 120.400 0.012 0.000 2.178 73 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 73 D C 1.489 177.802 176.300 0.022 0.000 0.974 73 D CA 0.892 54.900 54.000 0.014 0.000 0.841 73 D CB 0.053 40.861 40.800 0.013 0.000 0.953 73 D HN 0.498 nan 8.370 nan 0.000 0.478 74 R N -0.811 119.707 120.500 0.030 0.000 2.600 74 R HA 0.412 4.752 4.340 -0.000 0.000 0.392 74 R C -0.189 176.143 176.300 0.053 0.000 1.032 74 R CA -0.167 55.962 56.100 0.048 0.000 1.139 74 R CB 1.487 31.824 30.300 0.063 0.000 1.400 74 R HN 0.059 nan 8.270 nan 0.000 0.566 75 I N 0.750 121.336 120.570 0.026 0.000 2.545 75 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 75 I C -1.161 174.941 176.117 -0.026 0.000 1.040 75 I CA -1.054 60.248 61.300 0.002 0.000 1.068 75 I CB 1.838 39.837 38.000 -0.002 0.000 1.251 75 I HN 0.111 nan 8.210 nan 0.000 0.424 76 A N 6.426 129.208 122.820 -0.062 0.000 2.365 76 A HA 0.743 5.063 4.320 -0.000 0.000 0.318 76 A C -1.368 176.120 177.584 -0.160 0.000 1.091 76 A CA -0.464 51.518 52.037 -0.092 0.000 0.763 76 A CB 1.746 20.693 19.000 -0.088 0.000 1.248 76 A HN 0.403 nan 8.150 nan 0.000 0.442 77 V N 4.313 124.139 119.914 -0.147 0.000 2.293 77 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 77 V C -0.311 175.666 176.094 -0.194 0.000 1.021 77 V CA -0.532 61.661 62.300 -0.178 0.000 0.815 77 V CB 0.673 32.431 31.823 -0.107 0.000 1.025 77 V HN 0.944 nan 8.190 nan 0.000 0.448 78 Q N 2.651 122.254 119.800 -0.329 0.000 2.171 78 Q HA 0.527 4.867 4.340 -0.000 0.000 0.217 78 Q C -0.054 175.871 176.000 -0.125 0.000 0.995 78 Q CA -0.463 55.190 55.803 -0.250 0.000 0.979 78 Q CB 1.423 29.912 28.738 -0.416 0.000 1.152 78 Q HN 0.683 nan 8.270 nan 0.000 0.525 79 Q N -0.532 119.268 119.800 0.000 0.000 2.204 79 Q HA 0.513 4.853 4.340 -0.000 0.000 0.175 79 Q C 0.197 176.268 176.000 0.118 0.000 1.020 79 Q CA -0.650 55.171 55.803 0.031 0.000 1.078 79 Q CB 0.083 28.822 28.738 0.001 0.000 1.228 79 Q HN 0.707 nan 8.270 nan 0.000 0.550 80 G N -0.473 108.337 108.800 0.017 0.000 2.403 80 G HA2 0.430 4.390 3.960 -0.000 0.000 0.259 80 G HA3 0.430 4.390 3.960 -0.000 0.000 0.259 80 G C -0.764 173.982 174.900 -0.258 0.000 1.244 80 G CA -0.214 44.856 45.100 -0.049 0.000 0.849 80 G HN 0.532 nan 8.290 nan 0.000 0.532 81 A N 3.323 125.855 122.820 -0.480 0.000 2.322 81 A HA 0.672 4.992 4.320 -0.000 0.000 0.269 81 A C -1.439 175.740 177.584 -0.676 0.000 1.094 81 A CA -1.283 50.088 52.037 -1.109 0.000 0.807 81 A CB 1.084 19.131 19.000 -1.589 0.000 1.047 81 A HN 0.471 nan 8.150 nan 0.000 0.487 82 P HA 0.063 nan 4.420 nan 0.000 0.261 82 P C 0.982 177.903 177.300 -0.631 0.000 1.268 82 P CA 0.028 62.468 63.100 -1.100 0.000 0.833 82 P CB 0.205 31.753 31.700 -0.254 0.000 1.231 83 R N -0.104 120.142 120.500 -0.423 0.000 2.235 83 R HA 0.147 4.487 4.340 -0.000 0.000 0.213 83 R C 1.405 177.587 176.300 -0.198 0.000 1.059 83 R CA 1.353 57.322 56.100 -0.219 0.000 0.997 83 R CB -1.078 29.135 30.300 -0.146 0.000 0.884 83 R HN 0.063 nan 8.270 nan 0.000 0.462 84 A N 0.426 123.042 122.820 -0.341 0.000 2.267 84 A HA 0.207 4.527 4.320 -0.000 0.000 0.213 84 A C 1.152 178.724 177.584 -0.020 0.000 1.192 84 A CA -0.354 51.614 52.037 -0.116 0.000 0.851 84 A CB -0.161 18.877 19.000 0.063 0.000 0.881 84 A HN 0.154 nan 8.150 nan 0.000 0.494 85 F N 1.060 120.816 119.950 -0.324 0.000 2.365 85 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 85 F C 1.138 176.926 175.800 -0.020 0.000 1.090 85 F CA 0.806 58.624 58.000 -0.302 0.000 1.408 85 F CB -0.662 38.195 39.000 -0.239 0.000 1.060 85 F HN 0.220 nan 8.300 nan 0.000 0.534 86 D N -0.453 120.032 120.400 0.143 0.000 2.363 86 D HA -0.074 4.566 4.640 -0.000 0.000 0.220 86 D C 1.613 177.973 176.300 0.100 0.000 0.994 86 D CA 0.595 54.664 54.000 0.115 0.000 0.890 86 D CB -0.210 40.626 40.800 0.060 0.000 0.906 86 D HN 0.145 nan 8.370 nan 0.000 0.530 87 D N -0.105 120.358 120.400 0.105 0.000 2.106 87 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 87 D C 0.506 176.879 176.300 0.122 0.000 0.977 87 D CA 0.517 54.572 54.000 0.091 0.000 0.844 87 D CB -0.128 40.717 40.800 0.074 0.000 1.002 87 D HN -0.015 nan 8.370 nan 0.000 0.461 88 V N 3.445 123.465 119.914 0.177 0.000 2.403 88 V HA 0.039 4.158 4.120 -0.000 0.000 0.265 88 V C -1.346 174.921 176.094 0.288 0.000 1.034 88 V CA -0.589 61.851 62.300 0.233 0.000 1.036 88 V CB 0.925 32.928 31.823 0.300 0.000 1.032 88 V HN 0.048 nan 8.190 nan 0.000 0.478 89 P HA 0.012 nan 4.420 nan 0.000 0.215 89 P C 0.075 177.447 177.300 0.120 0.000 1.157 89 P CA 0.598 63.780 63.100 0.138 0.000 0.856 89 P CB 0.167 31.921 31.700 0.090 0.000 0.786 90 D N -0.012 120.459 120.400 0.118 0.000 2.345 90 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 90 D C 0.233 176.531 176.300 -0.002 0.000 1.108 90 D CA 0.050 54.080 54.000 0.050 0.000 0.894 90 D CB -0.306 40.520 40.800 0.044 0.000 1.203 90 D HN -0.009 nan 8.370 nan 0.000 0.430 91 N N 2.873 121.509 118.700 -0.107 0.000 2.452 91 N HA 0.082 4.822 4.740 -0.000 0.000 0.266 91 N C -2.089 173.201 175.510 -0.366 0.000 1.209 91 N CA -0.941 51.946 53.050 -0.272 0.000 0.929 91 N CB 0.670 39.015 38.487 -0.237 0.000 1.063 91 N HN 0.275 nan 8.380 nan 0.000 0.472 92 P HA 0.056 nan 4.420 nan 0.000 0.272 92 P C -0.314 176.730 177.300 -0.428 0.000 1.230 92 P CA -0.093 62.588 63.100 -0.699 0.000 0.788 92 P CB 1.370 32.213 31.700 -1.428 0.000 0.949 93 D N -0.479 119.771 120.400 -0.250 0.000 2.262 93 D HA 0.088 4.728 4.640 -0.000 0.000 0.212 93 D C 0.275 176.509 176.300 -0.110 0.000 0.964 93 D CA 0.993 54.915 54.000 -0.130 0.000 0.875 93 D CB 0.597 41.401 40.800 0.007 0.000 0.996 93 D HN 0.101 nan 8.370 nan 0.000 0.497 94 V N 1.362 121.208 119.914 -0.115 0.000 2.888 94 V HA 0.403 4.523 4.120 -0.000 0.000 0.309 94 V C -0.583 175.412 176.094 -0.165 0.000 1.114 94 V CA -0.731 61.526 62.300 -0.072 0.000 0.940 94 V CB 3.073 34.984 31.823 0.147 0.000 1.021 94 V HN -0.086 nan 8.190 nan 0.000 0.426 95 I N 3.545 124.066 120.570 -0.081 0.000 2.509 95 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 95 I C -1.407 174.782 176.117 0.120 0.000 1.020 95 I CA -0.544 60.762 61.300 0.011 0.000 1.088 95 I CB 2.201 40.210 38.000 0.014 0.000 1.267 95 I HN 0.587 nan 8.210 nan 0.000 0.430 96 F N 7.232 127.200 119.950 0.030 0.000 2.467 96 F HA 0.635 5.162 4.527 -0.000 0.000 0.336 96 F C -0.924 174.955 175.800 0.131 0.000 1.123 96 F CA -0.543 57.500 58.000 0.071 0.000 0.964 96 F CB 1.057 40.081 39.000 0.041 0.000 1.136 96 F HN 0.162 nan 8.300 nan 0.000 0.447 97 I N 6.253 126.393 120.570 -0.716 0.000 2.382 97 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 97 I C 0.422 176.125 176.117 -0.690 0.000 1.007 97 I CA -0.583 60.451 61.300 -0.443 0.000 1.142 97 I CB 1.228 39.175 38.000 -0.089 0.000 1.289 97 I HN 0.744 nan 8.210 nan 0.000 0.453 102 T N -0.493 114.084 114.554 0.039 0.000 3.144 102 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 102 T C 0.881 175.602 174.700 0.035 0.000 0.966 102 T CA 0.296 62.411 62.100 0.026 0.000 0.907 102 T CB 0.576 69.442 68.868 -0.004 0.000 1.152 102 T HN 0.538 nan 8.240 nan 0.000 0.532 103 A N 2.998 125.844 122.820 0.044 0.000 2.613 103 A HA 0.331 4.651 4.320 -0.000 0.000 0.230 103 A C -2.212 175.396 177.584 0.040 0.000 1.051 103 A CA -0.539 51.517 52.037 0.032 0.000 0.754 103 A CB -0.441 18.573 19.000 0.024 0.000 0.979 103 A HN 0.129 nan 8.150 nan 0.000 0.510 104 P HA 0.252 nan 4.420 nan 0.000 0.260 104 P C 0.956 178.282 177.300 0.043 0.000 1.207 104 P CA 1.888 65.007 63.100 0.031 0.000 0.780 104 P CB 0.218 31.927 31.700 0.015 0.000 0.789 105 G N 2.059 110.907 108.800 0.080 0.000 2.176 105 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 105 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 105 G C 0.927 175.913 174.900 0.143 0.000 0.979 105 G CA 0.140 45.303 45.100 0.106 0.000 0.641 105 G HN 0.394 nan 8.290 nan 0.000 0.530 106 V N 0.144 120.148 119.914 0.151 0.000 2.488 106 V HA 0.065 4.185 4.120 -0.000 0.000 0.246 106 V C 2.172 178.454 176.094 0.312 0.000 1.046 106 V CA 2.226 64.642 62.300 0.194 0.000 1.053 106 V CB -0.639 31.261 31.823 0.129 0.000 0.679 106 V HN 0.483 nan 8.190 nan 0.000 0.458 107 F N 1.895 121.946 119.950 0.168 0.000 2.014 107 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 107 F C 2.377 178.314 175.800 0.229 0.000 1.145 107 F CA 1.926 60.036 58.000 0.183 0.000 1.178 107 F CB -0.741 38.331 39.000 0.121 0.000 0.972 107 F HN 0.061 nan 8.300 nan 0.000 0.476 108 A N 0.626 123.606 122.820 0.267 0.000 1.917 108 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 108 A C 2.384 180.029 177.584 0.101 0.000 1.182 108 A CA 2.180 54.315 52.037 0.163 0.000 0.633 108 A CB -1.706 17.463 19.000 0.282 0.000 0.819 108 A HN 0.644 nan 8.150 nan 0.000 0.448 109 A N -0.028 122.887 122.820 0.159 0.000 1.841 109 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 109 A C 2.562 180.209 177.584 0.105 0.000 1.199 109 A CA 2.510 54.672 52.037 0.208 0.000 0.621 109 A CB -1.320 17.883 19.000 0.338 0.000 0.835 109 A HN 1.253 nan 8.150 nan 0.000 0.445 110 A N -1.985 120.868 122.820 0.055 0.000 2.024 110 A HA -0.210 4.109 4.320 -0.000 0.000 0.220 110 A C 2.050 179.459 177.584 -0.291 0.000 1.164 110 A CA 1.503 53.305 52.037 -0.390 0.000 0.643 110 A CB -0.764 18.089 19.000 -0.246 0.000 0.806 110 A HN 0.903 nan 8.150 nan 0.000 0.451 111 W N 0.567 121.561 121.300 -0.510 0.000 2.640 111 W HA 0.045 4.705 4.660 -0.000 0.000 0.268 111 W C 0.983 177.268 176.519 -0.392 0.000 1.263 111 W CA 1.008 57.983 57.345 -0.616 0.000 1.344 111 W CB -0.066 28.723 29.460 -1.118 0.000 1.093 111 W HN 0.275 nan 8.180 nan 0.000 0.603 112 K N 0.507 120.816 120.400 -0.152 0.000 2.574 112 K HA -0.079 4.241 4.320 -0.000 0.000 0.193 112 K C 1.475 177.939 176.600 -0.226 0.000 1.035 112 K CA 0.473 56.669 56.287 -0.151 0.000 0.982 112 K CB 0.171 32.665 32.500 -0.010 0.000 0.795 112 K HN -0.113 nan 8.250 nan 0.000 0.491 113 R N -0.183 120.122 120.500 -0.326 0.000 2.419 113 R HA 0.160 4.499 4.340 -0.000 0.000 0.235 113 R C -0.093 175.908 176.300 -0.497 0.000 0.899 113 R CA -0.243 55.645 56.100 -0.354 0.000 1.048 113 R CB 0.084 30.191 30.300 -0.321 0.000 1.182 113 R HN 0.035 nan 8.270 nan 0.000 0.544 114 L N 4.367 125.235 121.223 -0.592 0.000 2.319 114 L HA 0.314 4.654 4.340 -0.000 0.000 0.280 114 L C -2.259 174.274 176.870 -0.562 0.000 1.099 114 L CA -1.809 52.662 54.840 -0.615 0.000 0.828 114 L CB 0.815 42.441 42.059 -0.723 0.000 1.150 114 L HN -0.075 nan 8.230 nan 0.000 0.442 115 P HA 0.107 nan 4.420 nan 0.000 0.281 115 P C -0.543 176.573 177.300 -0.306 0.000 1.249 115 P CA -0.501 62.406 63.100 -0.321 0.000 0.810 115 P CB 1.080 32.638 31.700 -0.237 0.000 1.008 116 V N 2.176 121.944 119.914 -0.243 0.000 2.742 116 V HA 0.013 4.133 4.120 -0.000 0.000 0.302 116 V C 1.829 177.833 176.094 -0.150 0.000 1.133 116 V CA 2.619 64.811 62.300 -0.180 0.000 1.284 116 V CB -0.852 30.903 31.823 -0.115 0.000 0.850 116 V HN 1.118 nan 8.190 nan 0.000 0.494 117 G N 3.490 112.211 108.800 -0.132 0.000 2.175 117 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.244 117 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.244 117 G C 0.571 175.408 174.900 -0.106 0.000 0.982 117 G CA 0.147 45.192 45.100 -0.092 0.000 0.641 117 G HN 1.460 nan 8.290 nan 0.000 0.527 118 G N -0.319 108.383 108.800 -0.164 0.000 2.684 118 G HA2 0.555 4.515 3.960 -0.000 0.000 0.255 118 G HA3 0.555 4.515 3.960 -0.000 0.000 0.255 118 G C 0.146 174.966 174.900 -0.132 0.000 1.219 118 G CA -0.123 44.877 45.100 -0.168 0.000 0.901 118 G HN 0.705 nan 8.290 nan 0.000 0.548 119 R N -0.727 119.713 120.500 -0.099 0.000 2.686 119 R HA 0.648 4.988 4.340 -0.000 0.000 0.283 119 R C -1.356 174.909 176.300 -0.058 0.000 0.978 119 R CA -0.854 55.207 56.100 -0.065 0.000 0.897 119 R CB 2.257 32.550 30.300 -0.010 0.000 1.192 119 R HN 0.429 nan 8.270 nan 0.000 0.457 120 L N 1.523 122.702 121.223 -0.072 0.000 2.422 120 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 120 L C -1.522 175.295 176.870 -0.087 0.000 0.984 120 L CA -0.976 53.840 54.840 -0.040 0.000 0.819 120 L CB 2.496 44.564 42.059 0.014 0.000 1.330 120 L HN 0.425 nan 8.230 nan 0.000 0.410 121 V N 3.964 123.898 119.914 0.033 0.000 2.443 121 V HA 0.804 4.924 4.120 -0.000 0.000 0.293 121 V C -0.065 176.024 176.094 -0.008 0.000 1.021 121 V CA -0.331 62.015 62.300 0.076 0.000 0.848 121 V CB 1.303 33.288 31.823 0.270 0.000 0.998 121 V HN 0.857 nan 8.190 nan 0.000 0.424 122 A N 4.327 127.161 122.820 0.024 0.000 2.340 122 A HA 0.915 5.235 4.320 -0.000 0.000 0.331 122 A C -0.594 177.013 177.584 0.039 0.000 1.140 122 A CA -0.672 51.331 52.037 -0.057 0.000 0.801 122 A CB 1.226 20.318 19.000 0.154 0.000 1.234 122 A HN 0.697 nan 8.150 nan 0.000 0.469 123 N N -0.012 118.664 118.700 -0.040 0.000 2.314 123 N HA 0.676 5.416 4.740 -0.000 0.000 0.294 123 N C -0.751 174.823 175.510 0.106 0.000 1.029 123 N CA -0.067 53.055 53.050 0.121 0.000 0.845 123 N CB 1.985 40.609 38.487 0.229 0.000 1.321 123 N HN 0.867 nan 8.380 nan 0.000 0.481 124 A N 0.936 123.852 122.820 0.160 0.000 2.324 124 A HA 0.617 4.937 4.320 -0.000 0.000 0.330 124 A C 0.418 178.140 177.584 0.231 0.000 1.165 124 A CA -0.519 51.610 52.037 0.153 0.000 0.813 124 A CB 1.252 20.309 19.000 0.096 0.000 1.197 124 A HN 0.486 nan 8.150 nan 0.000 0.484 125 V N 1.525 121.540 119.914 0.168 0.000 3.431 125 V HA 0.162 4.282 4.120 -0.000 0.000 0.255 125 V C 0.840 177.018 176.094 0.139 0.000 1.403 125 V CA 1.830 64.228 62.300 0.163 0.000 1.101 125 V CB 0.187 32.083 31.823 0.121 0.000 0.891 125 V HN 1.106 nan 8.190 nan 0.000 0.446 126 T N -3.147 111.464 114.554 0.095 0.000 2.948 126 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 126 T C 0.890 175.604 174.700 0.023 0.000 1.019 126 T CA 0.175 62.311 62.100 0.061 0.000 1.013 126 T CB 1.668 70.557 68.868 0.036 0.000 1.117 126 T HN -0.156 nan 8.240 nan 0.000 0.533 127 V N 1.394 121.312 119.914 0.007 0.000 2.379 127 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 127 V C 2.818 178.888 176.094 -0.040 0.000 1.044 127 V CA 1.705 63.988 62.300 -0.030 0.000 1.036 127 V CB -0.833 30.982 31.823 -0.013 0.000 0.664 127 V HN 0.903 nan 8.190 nan 0.000 0.453 128 E N 0.368 120.552 120.200 -0.026 0.000 2.086 128 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 128 E C 2.328 178.898 176.600 -0.049 0.000 1.012 128 E CA 1.930 58.311 56.400 -0.033 0.000 0.812 128 E CB -0.772 28.916 29.700 -0.020 0.000 0.743 128 E HN 0.534 nan 8.360 nan 0.000 0.453 129 S N 0.965 116.640 115.700 -0.041 0.000 2.356 129 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 129 S C 1.908 176.440 174.600 -0.113 0.000 1.032 129 S CA 1.248 59.414 58.200 -0.057 0.000 1.005 129 S CB -0.205 62.988 63.200 -0.012 0.000 0.867 129 S HN 0.343 nan 8.310 nan 0.000 0.449 130 E N 1.155 121.270 120.200 -0.141 0.000 2.085 130 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 130 E C 0.754 177.274 176.600 -0.133 0.000 0.994 130 E CA 0.871 57.117 56.400 -0.258 0.000 0.801 130 E CB -0.013 29.439 29.700 -0.414 0.000 0.743 130 E HN 0.611 nan 8.360 nan 0.000 0.453 134 W N 1.493 122.501 121.300 -0.487 0.000 2.595 134 W HA 0.106 4.766 4.660 -0.000 0.000 0.257 134 W C 2.218 178.494 176.519 -0.405 0.000 1.267 134 W CA 1.079 58.189 57.345 -0.392 0.000 1.300 134 W CB 0.199 29.500 29.460 -0.266 0.000 1.120 134 W HN 0.227 nan 8.180 nan 0.000 0.618 135 A N -0.859 121.792 122.820 -0.282 0.000 2.035 135 A HA 0.117 4.437 4.320 -0.000 0.000 0.208 135 A C 1.693 178.963 177.584 -0.523 0.000 1.206 135 A CA 0.297 52.144 52.037 -0.317 0.000 0.773 135 A CB -0.511 18.329 19.000 -0.266 0.000 0.878 135 A HN 0.185 nan 8.150 nan 0.000 0.469 136 L N -0.575 120.199 121.223 -0.749 0.000 2.313 136 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 136 L C 2.520 178.904 176.870 -0.810 0.000 1.119 136 L CA 1.149 55.420 54.840 -0.947 0.000 0.809 136 L CB -0.379 41.005 42.059 -1.126 0.000 0.933 136 L HN 0.445 nan 8.230 nan 0.000 0.449 137 R N 0.952 120.925 120.500 -0.879 0.000 2.115 137 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 137 R C 2.133 178.393 176.300 -0.068 0.000 1.100 137 R CA 0.983 56.894 56.100 -0.315 0.000 0.980 137 R CB 0.100 30.172 30.300 -0.380 0.000 0.875 137 R HN 0.263 nan 8.270 nan 0.000 0.445 138 K N 0.591 120.878 120.400 -0.187 0.000 1.978 138 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 138 K C 2.306 178.855 176.600 -0.086 0.000 1.049 138 K CA 2.346 58.567 56.287 -0.110 0.000 0.939 138 K CB -0.200 32.207 32.500 -0.154 0.000 0.721 138 K HN 0.415 nan 8.250 nan 0.000 0.441 139 Q N 0.020 119.688 119.800 -0.219 0.000 1.993 139 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 139 Q C 1.858 177.928 176.000 0.116 0.000 0.984 139 Q CA 1.394 57.112 55.803 -0.141 0.000 0.837 139 Q CB -0.442 28.062 28.738 -0.391 0.000 0.902 139 Q HN 0.194 nan 8.270 nan 0.000 0.423 140 F N 1.287 121.327 119.950 0.151 0.000 2.802 140 F HA 0.269 4.796 4.527 -0.000 0.000 0.300 140 F C 1.566 177.560 175.800 0.324 0.000 1.168 140 F CA 0.538 58.706 58.000 0.279 0.000 1.433 140 F CB -0.525 38.642 39.000 0.277 0.000 1.115 140 F HN 0.399 nan 8.300 nan 0.000 0.582 141 G N -0.417 108.639 108.800 0.426 0.000 2.632 141 G HA2 0.347 4.307 3.960 -0.000 0.000 0.224 141 G HA3 0.347 4.307 3.960 -0.000 0.000 0.224 141 G C 0.145 175.317 174.900 0.453 0.000 1.341 141 G CA -0.368 44.936 45.100 0.340 0.000 0.880 141 G HN 1.251 nan 8.290 nan 0.000 0.566 142 G N -3.259 105.739 108.800 0.330 0.000 2.712 142 G HA2 0.516 4.476 3.960 -0.000 0.000 0.683 142 G HA3 0.516 4.476 3.960 -0.000 0.000 0.683 142 G C -0.349 174.796 174.900 0.407 0.000 1.320 142 G CA 0.491 45.798 45.100 0.345 0.000 0.847 142 G HN 2.239 nan 8.290 nan 0.000 0.553 143 T N 0.202 114.967 114.554 0.352 0.000 2.971 143 T HA 0.596 4.945 4.350 -0.000 0.000 0.304 143 T C -0.058 174.805 174.700 0.272 0.000 1.038 143 T CA -0.366 61.890 62.100 0.260 0.000 1.007 143 T CB 1.268 70.230 68.868 0.156 0.000 1.055 143 T HN 0.658 nan 8.240 nan 0.000 0.451 144 I N 2.847 123.492 120.570 0.124 0.000 2.377 144 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 144 I C 0.211 176.319 176.117 -0.015 0.000 0.987 144 I CA -0.204 61.068 61.300 -0.047 0.000 1.185 144 I CB 1.588 39.230 38.000 -0.597 0.000 1.341 144 I HN 0.579 nan 8.210 nan 0.000 0.455 145 S N 3.369 119.030 115.700 -0.065 0.000 2.671 145 S HA 0.741 5.211 4.470 -0.000 0.000 0.299 145 S C -0.775 173.541 174.600 -0.473 0.000 1.116 145 S CA -0.852 57.225 58.200 -0.205 0.000 0.912 145 S CB 2.002 65.077 63.200 -0.208 0.000 1.130 145 S HN 0.655 nan 8.310 nan 0.000 0.501 146 S N 0.176 115.446 115.700 -0.716 0.000 2.541 146 S HA 0.799 5.269 4.470 -0.000 0.000 0.280 146 S C -1.488 172.573 174.600 -0.898 0.000 1.112 146 S CA -0.846 56.913 58.200 -0.735 0.000 0.925 146 S CB 0.470 63.508 63.200 -0.270 0.000 1.067 146 S HN 0.529 nan 8.310 nan 0.000 0.479 147 F N 1.071 120.960 119.950 -0.102 0.000 2.577 147 F HA 0.673 5.200 4.527 -0.000 0.000 0.344 147 F C 0.332 176.087 175.800 -0.076 0.000 1.145 147 F CA -0.922 57.040 58.000 -0.064 0.000 0.996 147 F CB 1.681 40.663 39.000 -0.029 0.000 1.248 147 F HN 0.879 nan 8.300 nan 0.000 0.447 148 A N 5.382 128.251 122.820 0.081 0.000 2.260 148 A HA 0.747 5.067 4.320 -0.000 0.000 0.312 148 A C -0.449 177.149 177.584 0.022 0.000 1.321 148 A CA -0.410 51.650 52.037 0.038 0.000 0.928 148 A CB 0.066 19.073 19.000 0.010 0.000 1.158 148 A HN 0.775 nan 8.150 nan 0.000 0.542 149 I N 2.494 123.061 120.570 -0.004 0.000 2.362 149 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 149 I C -0.017 175.960 176.117 -0.235 0.000 0.994 149 I CA -0.112 61.123 61.300 -0.108 0.000 1.158 149 I CB 1.933 39.882 38.000 -0.085 0.000 1.315 149 I HN 0.517 nan 8.210 nan 0.000 0.451 150 S N 5.164 120.701 115.700 -0.272 0.000 2.501 150 S HA 0.570 5.040 4.470 -0.000 0.000 0.301 150 S C -0.723 173.675 174.600 -0.337 0.000 1.096 150 S CA -0.664 57.391 58.200 -0.241 0.000 1.063 150 S CB 1.215 64.367 63.200 -0.081 0.000 1.042 150 S HN 0.448 nan 8.310 nan 0.000 0.494 151 H N 1.473 120.592 119.070 0.082 0.000 2.600 151 H HA 0.258 4.814 4.556 -0.000 0.000 0.357 151 H C -0.325 175.068 175.328 0.108 0.000 1.106 151 H CA -0.808 55.298 56.048 0.097 0.000 1.193 151 H CB 1.218 31.046 29.762 0.110 0.000 1.594 151 H HN 0.725 nan 8.280 nan 0.000 0.526 152 E N 1.808 122.133 120.200 0.208 0.000 2.437 152 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 152 E C -0.238 176.491 176.600 0.215 0.000 1.030 152 E CA 0.197 56.699 56.400 0.170 0.000 0.934 152 E CB 0.901 30.671 29.700 0.117 0.000 0.943 152 E HN 0.518 nan 8.360 nan 0.000 0.444 153 H N 1.533 120.654 119.070 0.086 0.000 3.277 153 H HA 0.168 4.724 4.556 -0.000 0.000 0.329 153 H C -1.519 173.851 175.328 0.071 0.000 1.034 153 H CA -0.697 55.396 56.048 0.076 0.000 1.530 153 H CB 1.168 30.978 29.762 0.080 0.000 1.837 153 H HN 0.553 nan 8.280 nan 0.000 0.493 154 T N 5.585 120.102 114.554 -0.061 0.000 3.016 154 T HA 0.163 4.513 4.350 -0.000 0.000 0.335 154 T C 0.290 175.009 174.700 0.031 0.000 1.176 154 T CA -0.387 61.734 62.100 0.036 0.000 0.987 154 T CB 0.365 69.230 68.868 -0.005 0.000 1.073 154 T HN 0.261 nan 8.240 nan 0.000 0.547 155 V N 4.608 124.626 119.914 0.172 0.000 2.338 155 V HA 0.464 4.583 4.120 -0.000 0.000 0.255 155 V C 1.412 177.575 176.094 0.115 0.000 1.082 155 V CA 1.098 63.489 62.300 0.151 0.000 0.951 155 V CB -0.382 31.572 31.823 0.219 0.000 1.102 155 V HN 1.163 nan 8.190 nan 0.000 0.489 156 G N 5.583 114.410 108.800 0.045 0.000 2.889 156 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.308 156 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.308 156 G C 1.066 175.929 174.900 -0.062 0.000 1.248 156 G CA 0.681 45.783 45.100 0.004 0.000 0.982 156 G HN 1.127 nan 8.290 nan 0.000 0.571 157 S N -0.137 115.473 115.700 -0.149 0.000 2.540 157 S HA 0.628 5.098 4.470 -0.000 0.000 0.218 157 S C 0.096 174.343 174.600 -0.587 0.000 0.977 157 S CA 0.306 58.263 58.200 -0.405 0.000 0.918 157 S CB 0.428 63.275 63.200 -0.589 0.000 0.806 157 S HN 0.546 nan 8.310 nan 0.000 0.496 158 F N 1.470 121.439 119.950 0.032 0.000 2.536 158 F HA 0.578 5.105 4.527 -0.000 0.000 0.322 158 F C -0.319 175.515 175.800 0.057 0.000 1.144 158 F CA -1.788 56.236 58.000 0.039 0.000 0.924 158 F CB 1.053 40.076 39.000 0.039 0.000 1.181 158 F HN -0.077 nan 8.300 nan 0.000 0.438 159 I N 2.735 123.455 120.570 0.249 0.000 2.519 159 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 159 I C 0.588 176.814 176.117 0.181 0.000 1.047 159 I CA 0.081 61.491 61.300 0.184 0.000 1.381 159 I CB 1.185 39.261 38.000 0.127 0.000 1.417 159 I HN 0.722 nan 8.210 nan 0.000 0.540 163 P HA 0.198 nan 4.420 nan 0.000 0.281 163 P C -0.768 176.564 177.300 0.052 0.000 1.252 163 P CA -0.376 62.735 63.100 0.018 0.000 0.778 163 P CB 1.312 33.018 31.700 0.010 0.000 0.895 164 A N 4.141 127.000 122.820 0.064 0.000 2.366 164 A HA 0.240 4.560 4.320 -0.000 0.000 0.250 164 A C 0.224 177.850 177.584 0.071 0.000 1.099 164 A CA -0.440 51.657 52.037 0.101 0.000 0.794 164 A CB -0.319 18.764 19.000 0.140 0.000 1.056 164 A HN 0.578 nan 8.150 nan 0.000 0.499 165 L N 1.375 122.646 121.223 0.079 0.000 2.453 165 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 165 L C -1.712 175.196 176.870 0.063 0.000 1.182 165 L CA -1.362 53.521 54.840 0.071 0.000 0.858 165 L CB 0.435 42.541 42.059 0.080 0.000 1.120 165 L HN 0.510 nan 8.230 nan 0.000 0.474 166 P HA 0.133 nan 4.420 nan 0.000 0.272 166 P C -1.079 176.163 177.300 -0.096 0.000 1.230 166 P CA -0.265 62.810 63.100 -0.043 0.000 0.788 166 P CB 0.779 32.423 31.700 -0.094 0.000 0.949 167 V N 2.121 121.947 119.914 -0.146 0.000 2.540 167 V HA 0.304 4.424 4.120 -0.000 0.000 0.302 167 V C -0.447 175.498 176.094 -0.249 0.000 1.035 167 V CA -0.512 61.766 62.300 -0.037 0.000 0.873 167 V CB 1.305 33.264 31.823 0.226 0.000 0.992 167 V HN 0.581 nan 8.190 nan 0.000 0.428 168 H N 2.802 121.933 119.070 0.102 0.000 2.492 168 H HA 0.740 5.296 4.556 -0.000 0.000 0.345 168 H C -0.349 175.021 175.328 0.071 0.000 1.136 168 H CA -0.519 55.532 56.048 0.005 0.000 1.202 168 H CB 1.536 31.265 29.762 -0.056 0.000 1.524 168 H HN 0.632 nan 8.280 nan 0.000 0.506 169 Q N 2.592 122.484 119.800 0.154 0.000 2.275 169 Q HA 0.224 4.564 4.340 -0.000 0.000 0.258 169 Q C -1.952 174.182 176.000 0.222 0.000 0.960 169 Q CA -0.916 55.033 55.803 0.244 0.000 0.801 169 Q CB 1.500 30.502 28.738 0.440 0.000 1.302 169 Q HN 0.700 nan 8.270 nan 0.000 0.433 170 W N 4.300 125.595 121.300 -0.008 0.000 2.314 170 W HA 0.557 5.217 4.660 -0.000 0.000 0.310 170 W C -1.218 175.331 176.519 0.050 0.000 1.075 170 W CA -0.439 56.879 57.345 -0.045 0.000 1.253 170 W CB 1.654 31.045 29.460 -0.115 0.000 1.238 170 W HN 0.547 nan 8.180 nan 0.000 0.440 171 T N 6.211 120.679 114.554 -0.143 0.000 2.864 171 T HA 0.455 4.804 4.350 -0.000 0.000 0.310 171 T C -1.120 173.399 174.700 -0.301 0.000 1.040 171 T CA -0.393 61.580 62.100 -0.211 0.000 0.977 171 T CB 0.962 69.831 68.868 0.001 0.000 0.976 171 T HN 0.275 nan 8.240 nan 0.000 0.459 172 V N 4.245 123.879 119.914 -0.468 0.000 3.001 172 V HA 0.789 4.909 4.120 -0.000 0.000 0.314 172 V C -1.017 174.998 176.094 -0.132 0.000 1.099 172 V CA -0.623 61.524 62.300 -0.256 0.000 0.989 172 V CB 2.309 33.983 31.823 -0.248 0.000 1.040 172 V HN 0.612 nan 8.190 nan 0.000 0.434 173 V N 4.500 124.390 119.914 -0.040 0.000 2.483 173 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 173 V C -0.055 176.044 176.094 0.008 0.000 1.035 173 V CA -0.752 61.533 62.300 -0.025 0.000 0.896 173 V CB 1.488 33.305 31.823 -0.009 0.000 0.986 173 V HN 0.942 nan 8.190 nan 0.000 0.447 174 K N 2.733 123.110 120.400 -0.038 0.000 2.106 174 K HA 0.877 5.197 4.320 -0.000 0.000 0.246 174 K C -0.288 176.287 176.600 -0.041 0.000 0.987 174 K CA 0.466 56.731 56.287 -0.036 0.000 0.904 174 K CB 1.690 34.036 32.500 -0.257 0.000 1.071 174 K HN 1.246 nan 8.250 nan 0.000 0.453 175 A N 0.000 122.815 122.820 -0.009 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 175 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 175 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486