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 3iew_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 D N 1.699 122.027 120.400 -0.120 0.000 2.631 2 D HA 0.546 5.186 4.640 -0.000 0.000 0.227 2 D C -0.866 175.393 176.300 -0.070 0.000 1.146 2 D CA -0.168 53.812 54.000 -0.032 0.000 1.009 2 D CB -0.916 39.868 40.800 -0.028 0.000 1.057 2 D HN 0.437 nan 8.370 nan 0.000 0.509 3 F N 1.890 121.889 119.950 0.082 0.000 2.418 3 F HA 0.412 4.939 4.527 -0.000 0.000 0.341 3 F C 1.294 177.139 175.800 0.075 0.000 1.120 3 F CA -0.142 57.906 58.000 0.079 0.000 1.232 3 F CB 0.765 39.794 39.000 0.048 0.000 1.175 3 F HN -0.107 nan 8.300 nan 0.000 0.569 4 R N 3.233 123.868 120.500 0.225 0.000 2.725 4 R HA 0.590 4.930 4.340 -0.000 0.000 0.277 4 R C -0.918 175.425 176.300 0.072 0.000 0.987 4 R CA -0.878 55.284 56.100 0.103 0.000 0.901 4 R CB 2.056 32.347 30.300 -0.014 0.000 1.207 4 R HN 0.783 nan 8.270 nan 0.000 0.463 5 I N -2.108 118.487 120.570 0.041 0.000 2.750 5 I HA 0.914 5.084 4.170 -0.000 0.000 0.308 5 I C 0.025 176.139 176.117 -0.004 0.000 1.016 5 I CA -0.903 60.410 61.300 0.022 0.000 1.098 5 I CB 2.495 40.511 38.000 0.027 0.000 1.279 5 I HN 0.534 nan 8.210 nan 0.000 0.454 6 G N 3.256 112.054 108.800 -0.004 0.000 2.612 6 G HA2 0.635 4.595 3.960 -0.000 0.000 0.298 6 G HA3 0.635 4.595 3.960 -0.000 0.000 0.298 6 G C -1.734 173.175 174.900 0.015 0.000 1.336 6 G CA -0.621 44.478 45.100 -0.002 0.000 0.953 6 G HN 0.852 nan 8.290 nan 0.000 0.482 7 Q N -0.375 119.443 119.800 0.030 0.000 2.359 7 Q HA 0.778 5.118 4.340 -0.000 0.000 0.274 7 Q C -0.441 175.602 176.000 0.071 0.000 1.074 7 Q CA -0.934 54.896 55.803 0.046 0.000 0.810 7 Q CB 2.127 30.891 28.738 0.043 0.000 1.342 7 Q HN 0.979 nan 8.270 nan 0.000 0.427 8 G N 0.840 109.694 108.800 0.091 0.000 2.620 8 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 8 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 8 G C -2.300 172.710 174.900 0.183 0.000 1.347 8 G CA -0.848 44.326 45.100 0.124 0.000 0.971 8 G HN 0.611 nan 8.290 nan 0.000 0.488 9 Y N 1.090 121.424 120.300 0.057 0.000 2.470 9 Y HA 0.636 5.186 4.550 0.000 0.000 0.341 9 Y C -1.664 174.279 175.900 0.072 0.000 1.021 9 Y CA -0.876 57.258 58.100 0.057 0.000 1.025 9 Y CB 2.715 41.201 38.460 0.044 0.000 1.266 9 Y HN 0.638 nan 8.280 nan 0.000 0.448 10 D N 3.352 123.408 120.400 -0.573 0.000 2.602 10 D HA 0.599 5.239 4.640 -0.000 0.000 0.236 10 D C -2.030 173.878 176.300 -0.653 0.000 1.209 10 D CA -0.309 53.398 54.000 -0.488 0.000 0.831 10 D CB 2.675 43.450 40.800 -0.041 0.000 1.478 10 D HN 0.533 nan 8.370 nan 0.000 0.438 11 V N 2.639 122.281 119.914 -0.453 0.000 2.971 11 V HA 0.601 4.720 4.120 -0.000 0.000 0.309 11 V C -1.720 174.200 176.094 -0.289 0.000 1.130 11 V CA -0.294 61.855 62.300 -0.250 0.000 0.964 11 V CB 2.122 33.864 31.823 -0.134 0.000 1.029 11 V HN 0.721 nan 8.190 nan 0.000 0.427 12 H N 3.264 122.317 119.070 -0.028 0.000 2.851 12 H HA 0.430 4.986 4.556 0.000 0.000 0.372 12 H C -1.020 174.307 175.328 -0.001 0.000 1.158 12 H CA -0.630 55.413 56.048 -0.008 0.000 1.159 12 H CB 2.333 32.095 29.762 -0.001 0.000 1.757 12 H HN 0.676 nan 8.280 nan 0.000 0.546 13 Q N 1.600 121.471 119.800 0.118 0.000 2.352 13 Q HA 0.241 4.581 4.340 -0.000 0.000 0.260 13 Q C -0.152 175.904 176.000 0.093 0.000 0.976 13 Q CA -0.287 55.561 55.803 0.075 0.000 0.881 13 Q CB 1.304 30.067 28.738 0.041 0.000 1.235 13 Q HN 0.282 nan 8.270 nan 0.000 0.419 14 L N 3.420 124.698 121.223 0.092 0.000 2.278 14 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 14 L C -0.106 176.809 176.870 0.076 0.000 1.072 14 L CA -0.565 54.337 54.840 0.103 0.000 0.819 14 L CB 0.635 42.785 42.059 0.152 0.000 1.176 14 L HN 0.410 nan 8.230 nan 0.000 0.435 15 V N 2.127 122.077 119.914 0.061 0.000 3.074 15 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 15 V C -2.697 173.410 176.094 0.021 0.000 1.117 15 V CA -2.625 59.696 62.300 0.036 0.000 1.014 15 V CB 1.846 33.687 31.823 0.031 0.000 1.057 15 V HN 0.417 nan 8.190 nan 0.000 0.438 16 P HA 0.402 nan 4.420 nan 0.000 0.272 16 P C 0.706 178.005 177.300 -0.003 0.000 1.223 16 P CA 1.511 64.607 63.100 -0.007 0.000 0.784 16 P CB 0.872 32.566 31.700 -0.010 0.000 0.923 17 G N 0.738 109.533 108.800 -0.009 0.000 2.221 17 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 17 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 17 G C -0.033 174.866 174.900 -0.002 0.000 1.041 17 G CA -0.199 44.898 45.100 -0.006 0.000 0.807 17 G HN 0.589 nan 8.290 nan 0.000 0.502 18 R N -0.067 120.435 120.500 0.003 0.000 2.621 18 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 18 R C -2.651 173.655 176.300 0.010 0.000 0.998 18 R CA -1.757 54.345 56.100 0.004 0.000 0.895 18 R CB 2.828 33.133 30.300 0.007 0.000 1.195 18 R HN 0.131 nan 8.270 nan 0.000 0.450 19 P HA 0.087 nan 4.420 nan 0.000 0.275 19 P C -0.712 176.585 177.300 -0.004 0.000 1.228 19 P CA -0.623 62.477 63.100 0.000 0.000 0.786 19 P CB 0.842 32.532 31.700 -0.016 0.000 0.927 20 L N 4.112 125.340 121.223 0.008 0.000 2.295 20 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 20 L C -0.399 176.421 176.870 -0.084 0.000 1.079 20 L CA -0.052 54.773 54.840 -0.025 0.000 0.830 20 L CB -0.762 41.293 42.059 -0.006 0.000 1.200 20 L HN 0.223 nan 8.230 nan 0.000 0.438 21 I N 6.891 127.401 120.570 -0.101 0.000 2.382 21 I HA 0.383 4.552 4.170 -0.000 0.000 0.285 21 I C -0.574 175.458 176.117 -0.141 0.000 1.007 21 I CA -0.259 60.970 61.300 -0.119 0.000 1.142 21 I CB 1.014 38.950 38.000 -0.108 0.000 1.289 21 I HN 0.461 nan 8.210 nan 0.000 0.453 22 I N 4.916 125.402 120.570 -0.140 0.000 2.466 22 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 22 I C 0.973 177.027 176.117 -0.104 0.000 1.026 22 I CA -0.591 60.631 61.300 -0.131 0.000 1.078 22 I CB 1.956 39.880 38.000 -0.126 0.000 1.249 22 I HN 0.808 nan 8.210 nan 0.000 0.429 23 G N 4.182 112.924 108.800 -0.097 0.000 2.283 23 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.280 23 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.280 23 G C 1.022 175.884 174.900 -0.063 0.000 1.029 23 G CA 0.730 45.788 45.100 -0.070 0.000 0.840 23 G HN 1.569 nan 8.290 nan 0.000 0.505 24 G N -3.250 105.503 108.800 -0.079 0.000 2.184 24 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.264 24 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.264 24 G C 0.409 175.273 174.900 -0.061 0.000 0.975 24 G CA 0.673 45.734 45.100 -0.066 0.000 0.642 24 G HN 1.714 nan 8.290 nan 0.000 0.536 25 V N 1.731 121.603 119.914 -0.072 0.000 2.370 25 V HA 0.529 4.649 4.120 -0.000 0.000 0.279 25 V C 0.781 176.800 176.094 -0.125 0.000 1.029 25 V CA -0.156 62.097 62.300 -0.078 0.000 0.870 25 V CB 1.512 33.297 31.823 -0.062 0.000 0.984 25 V HN 0.256 nan 8.190 nan 0.000 0.451 26 T N 6.975 121.468 114.554 -0.102 0.000 2.814 26 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 26 T C -0.087 174.513 174.700 -0.165 0.000 0.956 26 T CA 0.312 62.348 62.100 -0.107 0.000 1.123 26 T CB 0.096 68.928 68.868 -0.060 0.000 0.902 26 T HN 0.400 nan 8.240 nan 0.000 0.528 27 I N 5.461 125.918 120.570 -0.187 0.000 2.465 27 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 27 I C -2.251 173.829 176.117 -0.061 0.000 1.014 27 I CA -2.877 58.272 61.300 -0.251 0.000 1.093 27 I CB 2.174 39.937 38.000 -0.394 0.000 1.267 27 I HN 0.335 nan 8.210 nan 0.000 0.431 28 P HA 0.117 nan 4.420 nan 0.000 0.266 28 P C -1.395 176.011 177.300 0.178 0.000 1.215 28 P CA 0.421 63.565 63.100 0.072 0.000 0.763 28 P CB 0.096 31.840 31.700 0.073 0.000 0.806 29 Y N 1.279 121.566 120.300 -0.022 0.000 2.573 29 Y HA 0.057 4.607 4.550 -0.000 0.000 0.328 29 Y C 0.997 176.889 175.900 -0.012 0.000 1.170 29 Y CA -0.892 57.198 58.100 -0.015 0.000 1.078 29 Y CB 1.454 39.899 38.460 -0.025 0.000 1.341 29 Y HN 0.409 nan 8.280 nan 0.000 0.459 30 E N 2.891 122.777 120.200 -0.523 0.000 2.478 30 E HA 0.048 4.397 4.350 -0.000 0.000 0.198 30 E C -0.326 176.124 176.600 -0.250 0.000 1.046 30 E CA 0.803 56.998 56.400 -0.342 0.000 0.870 30 E CB 0.648 30.143 29.700 -0.342 0.000 0.818 30 E HN 0.604 nan 8.360 nan 0.000 0.527 31 R N -1.168 119.201 120.500 -0.219 0.000 2.831 31 R HA 0.681 5.021 4.340 -0.000 0.000 0.266 31 R C -0.445 175.960 176.300 0.174 0.000 1.051 31 R CA -0.408 55.697 56.100 0.009 0.000 0.943 31 R CB 2.165 32.481 30.300 0.027 0.000 1.228 31 R HN 0.097 nan 8.270 nan 0.000 0.467 32 G N 0.233 109.099 108.800 0.110 0.000 2.708 32 G HA2 0.514 4.474 3.960 -0.000 0.000 0.289 32 G HA3 0.514 4.474 3.960 -0.000 0.000 0.289 32 G C -1.370 173.560 174.900 0.049 0.000 1.416 32 G CA -0.892 44.257 45.100 0.081 0.000 0.829 32 G HN 0.260 nan 8.290 nan 0.000 0.480 33 L N 0.482 121.707 121.223 0.003 0.000 2.380 33 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 33 L C -0.094 176.766 176.870 -0.017 0.000 1.138 33 L CA -0.653 54.181 54.840 -0.009 0.000 0.832 33 L CB 1.260 43.265 42.059 -0.090 0.000 1.124 33 L HN 0.337 nan 8.230 nan 0.000 0.454 34 L N 3.025 124.277 121.223 0.048 0.000 2.292 34 L HA 0.818 5.158 4.340 -0.000 0.000 0.284 34 L C 0.159 177.108 176.870 0.131 0.000 1.065 34 L CA 0.503 55.383 54.840 0.067 0.000 0.806 34 L CB 1.083 43.189 42.059 0.080 0.000 1.175 34 L HN 0.651 nan 8.230 nan 0.000 0.431 35 G N 1.052 109.899 108.800 0.078 0.000 2.368 35 G HA2 0.382 4.342 3.960 -0.000 0.000 0.293 35 G HA3 0.382 4.342 3.960 -0.000 0.000 0.293 35 G C -0.170 174.776 174.900 0.076 0.000 1.467 35 G CA -0.021 45.156 45.100 0.127 0.000 0.804 35 G HN 1.000 nan 8.290 nan 0.000 0.535 36 H N -1.467 117.663 119.070 0.100 0.000 2.556 36 H HA 0.534 5.090 4.556 -0.000 0.000 0.268 36 H C 1.750 177.109 175.328 0.051 0.000 0.996 36 H CA 2.186 58.273 56.048 0.065 0.000 1.157 36 H CB -0.074 29.727 29.762 0.065 0.000 1.355 36 H HN 1.025 nan 8.280 nan 0.000 0.597 37 S N -0.525 115.210 115.700 0.058 0.000 2.841 37 S HA 0.236 4.706 4.470 -0.000 0.000 0.274 37 S C 0.781 175.379 174.600 -0.003 0.000 1.044 37 S CA 0.082 58.307 58.200 0.042 0.000 0.952 37 S CB 0.684 63.948 63.200 0.106 0.000 1.331 37 S HN 0.432 nan 8.310 nan 0.000 0.610 38 D N 0.194 120.578 120.400 -0.027 0.000 2.378 38 D HA 0.209 4.848 4.640 -0.000 0.000 0.227 38 D C 1.067 177.271 176.300 -0.160 0.000 1.012 38 D CA 0.753 54.707 54.000 -0.077 0.000 0.905 38 D CB -0.857 39.895 40.800 -0.080 0.000 0.895 38 D HN 1.282 nan 8.370 nan 0.000 0.532 39 A N 0.322 123.027 122.820 -0.191 0.000 2.822 39 A HA -0.241 4.078 4.320 -0.000 0.000 0.287 39 A C 0.352 177.557 177.584 -0.631 0.000 1.479 39 A CA 0.749 52.486 52.037 -0.500 0.000 0.779 39 A CB -2.372 16.328 19.000 -0.502 0.000 1.022 39 A HN 0.416 nan 8.150 nan 0.000 0.532 40 D N 0.187 120.224 120.400 -0.606 0.000 2.367 40 D HA 0.252 4.892 4.640 -0.000 0.000 0.255 40 D C 1.256 177.179 176.300 -0.630 0.000 1.300 40 D CA 0.882 54.580 54.000 -0.504 0.000 0.959 40 D CB 0.812 41.403 40.800 -0.349 0.000 1.064 40 D HN 0.388 nan 8.370 nan 0.000 0.509 41 V N 5.332 125.046 119.914 -0.332 0.000 2.407 41 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 41 V C 2.211 178.255 176.094 -0.084 0.000 1.055 41 V CA 1.436 63.683 62.300 -0.088 0.000 1.049 41 V CB -0.268 31.579 31.823 0.040 0.000 0.662 41 V HN 0.548 nan 8.190 nan 0.000 0.455 42 L N -0.308 120.850 121.223 -0.108 0.000 2.056 42 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 42 L C 2.142 178.983 176.870 -0.047 0.000 1.078 42 L CA 2.063 56.865 54.840 -0.065 0.000 0.749 42 L CB -0.588 41.433 42.059 -0.065 0.000 0.901 42 L HN 0.287 nan 8.230 nan 0.000 0.433 43 L N -1.428 119.740 121.223 -0.092 0.000 2.156 43 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 43 L C 2.459 179.383 176.870 0.091 0.000 1.095 43 L CA 1.105 55.924 54.840 -0.035 0.000 0.770 43 L CB -0.824 41.195 42.059 -0.065 0.000 0.914 43 L HN 0.447 nan 8.230 nan 0.000 0.439 44 H N -0.327 118.760 119.070 0.029 0.000 2.353 44 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 44 H C 2.387 177.752 175.328 0.062 0.000 1.090 44 H CA 0.760 56.854 56.048 0.076 0.000 1.327 44 H CB 0.146 29.985 29.762 0.127 0.000 1.383 44 H HN 0.386 nan 8.280 nan 0.000 0.508 45 A N 1.125 124.033 122.820 0.148 0.000 1.902 45 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 45 A C 2.363 179.988 177.584 0.068 0.000 1.181 45 A CA 1.264 53.355 52.037 0.089 0.000 0.623 45 A CB -0.640 18.383 19.000 0.037 0.000 0.818 45 A HN 0.294 nan 8.150 nan 0.000 0.443 46 I N -0.438 120.157 120.570 0.042 0.000 2.286 46 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 46 I C 2.552 178.657 176.117 -0.020 0.000 1.115 46 I CA 1.647 62.951 61.300 0.007 0.000 1.392 46 I CB -0.524 37.471 38.000 -0.009 0.000 1.065 46 I HN 0.252 nan 8.210 nan 0.000 0.418 47 T N -0.147 114.409 114.554 0.003 0.000 2.708 47 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 47 T C 1.589 176.245 174.700 -0.073 0.000 1.037 47 T CA 1.622 63.675 62.100 -0.079 0.000 1.146 47 T CB -0.290 68.615 68.868 0.061 0.000 0.865 47 T HN 0.272 nan 8.240 nan 0.000 0.435 48 D N 0.984 121.447 120.400 0.105 0.000 2.117 48 D HA -0.002 4.638 4.640 -0.000 0.000 0.197 48 D C 2.283 178.647 176.300 0.106 0.000 0.987 48 D CA 1.158 55.263 54.000 0.175 0.000 0.829 48 D CB -0.408 40.492 40.800 0.167 0.000 0.961 48 D HN 0.374 nan 8.370 nan 0.000 0.460 49 A N 0.085 122.935 122.820 0.051 0.000 1.933 49 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 49 A C 2.373 179.945 177.584 -0.020 0.000 1.175 49 A CA 0.896 52.947 52.037 0.024 0.000 0.628 49 A CB -0.617 18.394 19.000 0.019 0.000 0.814 49 A HN 0.252 nan 8.150 nan 0.000 0.444 50 L N -2.168 119.004 121.223 -0.084 0.000 2.044 50 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 50 L C 2.409 179.203 176.870 -0.127 0.000 1.075 50 L CA 0.987 55.735 54.840 -0.153 0.000 0.747 50 L CB -0.545 41.365 42.059 -0.248 0.000 0.903 50 L HN 0.318 nan 8.230 nan 0.000 0.435 51 F N 0.538 120.438 119.950 -0.083 0.000 2.171 51 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 51 F C 2.473 178.221 175.800 -0.086 0.000 1.090 51 F CA 1.177 59.113 58.000 -0.106 0.000 1.293 51 F CB -1.463 37.470 39.000 -0.111 0.000 1.013 51 F HN 0.017 nan 8.300 nan 0.000 0.486 52 G N -0.580 108.295 108.800 0.125 0.000 2.421 52 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 52 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 52 G C 1.912 176.795 174.900 -0.027 0.000 1.171 52 G CA 0.918 46.047 45.100 0.048 0.000 0.775 52 G HN 0.460 nan 8.290 nan 0.000 0.543 53 A N 0.742 123.518 122.820 -0.073 0.000 1.969 53 A HA 0.389 4.708 4.320 -0.000 0.000 0.218 53 A C 2.522 179.885 177.584 -0.368 0.000 1.169 53 A CA 1.980 53.922 52.037 -0.158 0.000 0.635 53 A CB -0.381 18.536 19.000 -0.138 0.000 0.810 53 A HN 0.819 nan 8.150 nan 0.000 0.445 54 A N -1.804 120.771 122.820 -0.408 0.000 2.275 54 A HA 0.533 4.853 4.320 -0.000 0.000 0.212 54 A C 1.327 178.767 177.584 -0.239 0.000 1.201 54 A CA 1.010 52.618 52.037 -0.715 0.000 0.843 54 A CB -0.848 17.891 19.000 -0.435 0.000 0.873 54 A HN 1.968 nan 8.150 nan 0.000 0.492 55 A N -1.064 121.694 122.820 -0.104 0.000 2.791 55 A HA -0.154 4.166 4.320 -0.000 0.000 0.292 55 A C 0.625 178.235 177.584 0.043 0.000 1.487 55 A CA 1.162 53.196 52.037 -0.004 0.000 0.760 55 A CB -2.348 16.663 19.000 0.019 0.000 1.031 55 A HN 0.669 nan 8.150 nan 0.000 0.503 56 L N -1.144 120.124 121.223 0.075 0.000 2.741 56 L HA 0.475 4.815 4.340 -0.000 0.000 0.237 56 L C 1.668 178.551 176.870 0.022 0.000 1.178 56 L CA 0.451 55.350 54.840 0.099 0.000 0.973 56 L CB -0.415 41.767 42.059 0.205 0.000 1.255 56 L HN 1.452 nan 8.230 nan 0.000 0.498 57 G N 1.585 110.380 108.800 -0.009 0.000 2.554 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 57 G C -0.793 174.086 174.900 -0.036 0.000 1.172 57 G CA 0.109 45.174 45.100 -0.057 0.000 0.950 57 G HN 0.468 nan 8.290 nan 0.000 0.557 58 D N -1.379 118.966 120.400 -0.093 0.000 2.664 58 D HA 0.625 5.265 4.640 -0.000 0.000 0.292 58 D C 1.439 177.696 176.300 -0.072 0.000 1.214 58 D CA -0.289 53.707 54.000 -0.007 0.000 0.932 58 D CB 0.105 40.924 40.800 0.031 0.000 1.420 58 D HN 0.541 nan 8.370 nan 0.000 0.471 59 I N 0.133 120.768 120.570 0.109 0.000 2.208 59 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 59 I C 2.236 178.344 176.117 -0.014 0.000 1.097 59 I CA 1.995 63.375 61.300 0.133 0.000 1.363 59 I CB -0.569 37.566 38.000 0.225 0.000 1.051 59 I HN 0.691 nan 8.210 nan 0.000 0.413 60 G N 0.285 109.078 108.800 -0.012 0.000 2.443 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 60 G C 1.975 176.815 174.900 -0.101 0.000 1.131 60 G CA 0.934 46.017 45.100 -0.028 0.000 0.775 60 G HN 0.432 nan 8.290 nan 0.000 0.547 61 R N -0.038 120.355 120.500 -0.178 0.000 2.189 61 R HA 0.024 4.364 4.340 -0.000 0.000 0.223 61 R C 2.093 178.108 176.300 -0.475 0.000 1.092 61 R CA 1.691 57.612 56.100 -0.298 0.000 0.989 61 R CB -1.068 29.022 30.300 -0.351 0.000 0.876 61 R HN 0.644 nan 8.270 nan 0.000 0.457 62 H N -2.394 116.356 119.070 -0.533 0.000 2.506 62 H HA 0.310 4.866 4.556 -0.000 0.000 0.289 62 H C -0.285 174.699 175.328 -0.572 0.000 1.009 62 H CA 0.611 56.191 56.048 -0.780 0.000 1.303 62 H CB 0.582 29.460 29.762 -1.473 0.000 1.453 62 H HN 0.378 nan 8.280 nan 0.000 0.526 75 S N -0.583 115.100 115.700 -0.028 0.000 2.453 75 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 75 S C 1.668 176.247 174.600 -0.034 0.000 1.005 75 S CA 0.668 58.870 58.200 0.004 0.000 0.949 75 S CB -0.149 63.037 63.200 -0.023 0.000 0.774 75 S HN 0.345 nan 8.310 nan 0.000 0.510 76 R N 1.250 121.719 120.500 -0.053 0.000 2.090 76 R HA 0.080 4.420 4.340 -0.000 0.000 0.228 76 R C 2.588 178.849 176.300 -0.065 0.000 1.110 76 R CA 1.131 57.200 56.100 -0.052 0.000 0.973 76 R CB -0.434 29.838 30.300 -0.046 0.000 0.869 76 R HN 0.379 nan 8.270 nan 0.000 0.440 77 A N 1.532 124.304 122.820 -0.079 0.000 1.877 77 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 77 A C 2.190 179.676 177.584 -0.164 0.000 1.186 77 A CA 1.150 53.128 52.037 -0.098 0.000 0.620 77 A CB -0.573 18.370 19.000 -0.095 0.000 0.822 77 A HN 0.157 nan 8.150 nan 0.000 0.443 78 L N -1.094 119.982 121.223 -0.245 0.000 2.046 78 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 78 L C 2.584 179.339 176.870 -0.192 0.000 1.077 78 L CA 1.288 55.847 54.840 -0.468 0.000 0.747 78 L CB -0.608 41.139 42.059 -0.520 0.000 0.896 78 L HN 0.483 nan 8.230 nan 0.000 0.432 79 L N -0.080 121.093 121.223 -0.083 0.000 2.093 79 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 79 L C 2.717 179.555 176.870 -0.053 0.000 1.085 79 L CA 1.567 56.378 54.840 -0.048 0.000 0.755 79 L CB -0.483 41.554 42.059 -0.037 0.000 0.904 79 L HN 0.064 nan 8.230 nan 0.000 0.435 80 R N -0.554 119.917 120.500 -0.048 0.000 2.081 80 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 80 R C 2.195 178.496 176.300 0.001 0.000 1.131 80 R CA 1.401 57.485 56.100 -0.027 0.000 0.960 80 R CB -0.341 29.943 30.300 -0.027 0.000 0.856 80 R HN 0.374 nan 8.270 nan 0.000 0.436 81 E N 0.773 120.982 120.200 0.014 0.000 2.077 81 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 81 E C 1.947 178.668 176.600 0.201 0.000 0.989 81 E CA 1.283 57.757 56.400 0.124 0.000 0.800 81 E CB -0.532 29.250 29.700 0.137 0.000 0.746 81 E HN 0.296 nan 8.360 nan 0.000 0.452 82 C N 0.351 119.752 119.300 0.168 0.000 2.393 82 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 82 C C 2.793 177.694 174.990 -0.148 0.000 1.215 82 C CA 1.930 60.862 59.018 -0.144 0.000 1.743 82 C CB -1.459 25.987 27.740 -0.489 0.000 2.044 82 C HN 0.560 nan 8.230 nan 0.000 0.464 83 A N -0.558 122.208 122.820 -0.090 0.000 1.917 83 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 83 A C 2.461 180.052 177.584 0.011 0.000 1.182 83 A CA 2.520 54.529 52.037 -0.047 0.000 0.633 83 A CB -1.353 17.629 19.000 -0.031 0.000 0.819 83 A HN 0.725 nan 8.150 nan 0.000 0.448 84 S N -0.754 114.970 115.700 0.041 0.000 2.356 84 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 84 S C 2.174 176.832 174.600 0.097 0.000 1.032 84 S CA 1.529 59.770 58.200 0.068 0.000 1.005 84 S CB -0.299 62.950 63.200 0.082 0.000 0.867 84 S HN 0.636 nan 8.310 nan 0.000 0.449 85 R N 0.020 120.600 120.500 0.133 0.000 2.115 85 R HA 0.030 4.370 4.340 -0.000 0.000 0.230 85 R C 2.217 178.623 176.300 0.177 0.000 1.111 85 R CA 1.230 57.438 56.100 0.180 0.000 0.976 85 R CB -0.410 30.052 30.300 0.270 0.000 0.870 85 R HN 0.306 nan 8.270 nan 0.000 0.445 86 V N 0.914 120.903 119.914 0.126 0.000 2.358 86 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 86 V C 2.393 178.607 176.094 0.201 0.000 1.047 86 V CA 1.985 64.376 62.300 0.152 0.000 1.035 86 V CB -0.567 31.277 31.823 0.036 0.000 0.658 86 V HN 0.394 nan 8.190 nan 0.000 0.452 87 A N -1.187 121.706 122.820 0.122 0.000 1.902 87 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 87 A C 2.188 179.819 177.584 0.078 0.000 1.181 87 A CA 1.487 53.578 52.037 0.091 0.000 0.623 87 A CB -0.512 18.521 19.000 0.056 0.000 0.818 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 Q N -0.568 119.286 119.800 0.091 0.000 2.152 88 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 88 Q C 2.171 178.218 176.000 0.079 0.000 0.985 88 Q CA 1.761 57.612 55.803 0.080 0.000 0.863 88 Q CB -0.494 28.304 28.738 0.099 0.000 0.904 88 Q HN 0.661 nan 8.270 nan 0.000 0.422 89 A N -1.090 121.813 122.820 0.138 0.000 2.238 89 A HA 0.293 4.613 4.320 -0.000 0.000 0.208 89 A C 1.344 178.903 177.584 -0.041 0.000 1.177 89 A CA 1.085 53.213 52.037 0.151 0.000 0.804 89 A CB 0.019 19.230 19.000 0.352 0.000 0.823 89 A HN 0.443 nan 8.150 nan 0.000 0.482 90 G N -2.257 106.490 108.800 -0.088 0.000 2.138 90 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.193 90 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.193 90 G C -0.193 174.452 174.900 -0.425 0.000 0.998 90 G CA -0.084 44.845 45.100 -0.284 0.000 0.668 90 G HN 0.295 nan 8.290 nan 0.000 0.516 91 F N 0.863 120.807 119.950 -0.011 0.000 2.492 91 F HA 0.805 5.332 4.527 0.000 0.000 0.327 91 F C 0.537 176.322 175.800 -0.025 0.000 1.079 91 F CA -0.348 57.637 58.000 -0.024 0.000 0.967 91 F CB 2.174 41.167 39.000 -0.011 0.000 1.169 91 F HN 0.316 nan 8.300 nan 0.000 0.472 92 A N 3.096 126.005 122.820 0.147 0.000 2.350 92 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 92 A C -0.753 176.879 177.584 0.079 0.000 1.118 92 A CA -0.715 51.369 52.037 0.079 0.000 0.783 92 A CB 0.668 19.685 19.000 0.028 0.000 1.236 92 A HN 0.717 nan 8.150 nan 0.000 0.457 93 I N 2.727 123.330 120.570 0.054 0.000 2.371 93 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 93 I C 1.134 177.283 176.117 0.053 0.000 1.028 93 I CA -0.610 60.716 61.300 0.044 0.000 1.345 93 I CB 1.001 39.011 38.000 0.017 0.000 1.407 93 I HN 0.739 nan 8.210 nan 0.000 0.501 94 R N 4.261 124.807 120.500 0.077 0.000 2.074 94 R HA 0.171 4.511 4.340 -0.000 0.000 0.218 94 R C 0.301 176.642 176.300 0.068 0.000 1.137 94 R CA 0.762 56.920 56.100 0.098 0.000 0.998 94 R CB -0.218 30.193 30.300 0.184 0.000 0.895 94 R HN 0.843 nan 8.270 nan 0.000 0.442 95 N N -0.921 117.813 118.700 0.057 0.000 2.710 95 N HA 0.142 4.881 4.740 -0.000 0.000 0.257 95 N C -1.509 174.014 175.510 0.021 0.000 1.327 95 N CA -0.472 52.598 53.050 0.034 0.000 0.861 95 N CB 2.064 40.570 38.487 0.031 0.000 1.532 95 N HN -0.228 nan 8.380 nan 0.000 0.499 96 V N 0.520 120.440 119.914 0.011 0.000 2.709 96 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 96 V C -1.068 175.028 176.094 0.005 0.000 1.062 96 V CA -0.452 61.851 62.300 0.004 0.000 0.901 96 V CB 1.733 33.554 31.823 -0.004 0.000 1.003 96 V HN 0.906 nan 8.190 nan 0.000 0.425 97 D N 1.992 122.396 120.400 0.006 0.000 2.645 97 D HA 0.840 5.480 4.640 -0.000 0.000 0.228 97 D C -0.840 175.465 176.300 0.008 0.000 1.148 97 D CA -0.018 53.985 54.000 0.006 0.000 0.860 97 D CB 2.548 43.352 40.800 0.007 0.000 1.548 97 D HN 0.777 nan 8.370 nan 0.000 0.460 98 S N 0.145 115.849 115.700 0.007 0.000 2.588 98 S HA 0.753 5.223 4.470 -0.000 0.000 0.269 98 S C -1.323 173.281 174.600 0.007 0.000 1.157 98 S CA -0.851 57.354 58.200 0.009 0.000 0.824 98 S CB 1.663 64.865 63.200 0.003 0.000 1.126 98 S HN 0.307 nan 8.310 nan 0.000 0.464 99 T N 1.508 116.069 114.554 0.010 0.000 2.881 99 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 99 T C -0.724 173.976 174.700 0.001 0.000 1.000 99 T CA -0.482 61.623 62.100 0.007 0.000 0.978 99 T CB 0.800 69.676 68.868 0.015 0.000 0.997 99 T HN 0.626 nan 8.240 nan 0.000 0.443 100 I N 3.472 124.037 120.570 -0.008 0.000 2.336 100 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 100 I C -0.310 175.799 176.117 -0.014 0.000 0.991 100 I CA -0.751 60.539 61.300 -0.018 0.000 1.227 100 I CB 1.221 39.203 38.000 -0.030 0.000 1.366 100 I HN 0.467 nan 8.210 nan 0.000 0.466 101 I N 6.448 127.012 120.570 -0.010 0.000 2.330 101 I HA 0.567 4.737 4.170 -0.000 0.000 0.286 101 I C 0.043 176.152 176.117 -0.013 0.000 1.025 101 I CA -0.190 61.106 61.300 -0.007 0.000 1.197 101 I CB 1.074 39.077 38.000 0.004 0.000 1.358 101 I HN 0.625 nan 8.210 nan 0.000 0.467 102 A N 4.694 127.498 122.820 -0.025 0.000 2.408 102 A HA 0.430 4.750 4.320 -0.000 0.000 0.295 102 A C 0.213 177.778 177.584 -0.032 0.000 1.040 102 A CA -0.498 51.517 52.037 -0.038 0.000 0.707 102 A CB 1.913 20.864 19.000 -0.082 0.000 1.235 102 A HN 0.589 nan 8.150 nan 0.000 0.418 103 Q N 1.432 121.224 119.800 -0.013 0.000 2.084 103 Q HA 0.220 4.560 4.340 -0.000 0.000 0.202 103 Q C 0.577 176.577 176.000 0.000 0.000 0.978 103 Q CA 2.377 58.182 55.803 0.003 0.000 0.844 103 Q CB 0.028 28.781 28.738 0.026 0.000 0.898 103 Q HN 1.331 nan 8.270 nan 0.000 0.426 104 A N -0.482 122.326 122.820 -0.020 0.000 2.587 104 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 104 A C -2.703 174.670 177.584 -0.352 0.000 1.087 104 A CA -1.321 50.687 52.037 -0.048 0.000 0.692 104 A CB 1.172 20.250 19.000 0.130 0.000 1.291 104 A HN 0.131 nan 8.150 nan 0.000 0.407 105 P HA 0.346 nan 4.420 nan 0.000 0.297 105 P C -0.905 176.356 177.300 -0.064 0.000 1.307 105 P CA -0.480 62.542 63.100 -0.130 0.000 0.773 105 P CB 0.556 32.199 31.700 -0.095 0.000 1.265 106 K N 0.310 120.715 120.400 0.009 0.000 2.401 106 K HA 0.153 4.473 4.320 -0.000 0.000 0.278 106 K C 0.803 177.437 176.600 0.056 0.000 1.018 106 K CA 0.078 56.375 56.287 0.018 0.000 0.981 106 K CB 0.253 32.765 32.500 0.020 0.000 0.933 106 K HN 0.400 nan 8.250 nan 0.000 0.477 107 L N 1.715 122.966 121.223 0.045 0.000 2.672 107 L HA 0.080 4.420 4.340 -0.000 0.000 0.236 107 L C 2.042 178.954 176.870 0.070 0.000 1.092 107 L CA 0.160 55.061 54.840 0.102 0.000 0.887 107 L CB 0.083 42.160 42.059 0.030 0.000 1.168 107 L HN 0.760 nan 8.230 nan 0.000 0.502 108 A N 1.707 124.531 122.820 0.007 0.000 1.948 108 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 108 A C -0.087 177.455 177.584 -0.069 0.000 1.177 108 A CA 1.788 53.811 52.037 -0.023 0.000 0.636 108 A CB -1.624 17.360 19.000 -0.027 0.000 0.815 108 A HN 0.313 nan 8.150 nan 0.000 0.449 109 P HA -0.047 nan 4.420 nan 0.000 0.233 109 P C 0.119 177.198 177.300 -0.368 0.000 1.167 109 P CA 1.132 64.063 63.100 -0.281 0.000 0.770 109 P CB -0.260 31.206 31.700 -0.390 0.000 0.837 110 H N -1.852 117.204 119.070 -0.023 0.000 2.652 110 H HA 0.283 4.839 4.556 -0.000 0.000 0.274 110 H C 1.967 177.279 175.328 -0.027 0.000 1.021 110 H CA -0.210 55.823 56.048 -0.026 0.000 1.187 110 H CB 0.010 29.753 29.762 -0.033 0.000 1.505 110 H HN 0.008 nan 8.280 nan 0.000 0.530 111 I N 0.677 121.279 120.570 0.053 0.000 2.202 111 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 111 I C 1.629 177.755 176.117 0.015 0.000 1.091 111 I CA 1.271 62.588 61.300 0.029 0.000 1.368 111 I CB 0.054 38.060 38.000 0.009 0.000 1.058 111 I HN 0.292 nan 8.210 nan 0.000 0.410 112 D N 1.014 121.416 120.400 0.004 0.000 2.149 112 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 112 D C 2.195 178.499 176.300 0.005 0.000 0.990 112 D CA 1.533 55.532 54.000 0.000 0.000 0.839 112 D CB -0.096 40.700 40.800 -0.007 0.000 0.948 112 D HN 0.377 nan 8.370 nan 0.000 0.460 113 A N 0.896 123.725 122.820 0.016 0.000 1.877 113 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 113 A C 2.315 179.906 177.584 0.012 0.000 1.186 113 A CA 1.370 53.419 52.037 0.020 0.000 0.620 113 A CB -0.565 18.461 19.000 0.043 0.000 0.822 113 A HN 0.136 nan 8.150 nan 0.000 0.443 114 M N -1.477 118.132 119.600 0.015 0.000 2.080 114 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 114 M C 2.424 178.720 176.300 -0.008 0.000 1.068 114 M CA 2.166 57.465 55.300 -0.003 0.000 1.109 114 M CB -0.366 32.232 32.600 -0.003 0.000 1.342 114 M HN 0.452 nan 8.290 nan 0.000 0.405 115 R N 0.299 120.797 120.500 -0.003 0.000 2.096 115 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 115 R C 2.198 178.495 176.300 -0.006 0.000 1.139 115 R CA 1.922 58.019 56.100 -0.005 0.000 0.952 115 R CB -0.353 29.945 30.300 -0.002 0.000 0.854 115 R HN 0.415 nan 8.270 nan 0.000 0.436 116 A N 0.871 123.689 122.820 -0.004 0.000 1.902 116 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 116 A C 1.777 179.356 177.584 -0.007 0.000 1.181 116 A CA 1.694 53.729 52.037 -0.004 0.000 0.623 116 A CB -0.620 18.379 19.000 -0.002 0.000 0.818 116 A HN 0.392 nan 8.150 nan 0.000 0.443 117 N N 0.313 119.007 118.700 -0.010 0.000 2.043 117 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 117 N C 1.611 177.110 175.510 -0.018 0.000 1.037 117 N CA 1.812 54.853 53.050 -0.015 0.000 0.851 117 N CB -0.538 37.937 38.487 -0.020 0.000 1.027 117 N HN 0.571 nan 8.380 nan 0.000 0.422 118 I N 0.990 121.549 120.570 -0.018 0.000 2.179 118 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 118 I C 2.314 178.422 176.117 -0.016 0.000 1.088 118 I CA 1.056 62.344 61.300 -0.020 0.000 1.357 118 I CB -0.344 37.645 38.000 -0.019 0.000 1.051 118 I HN 0.067 nan 8.210 nan 0.000 0.409 119 A N 0.836 123.649 122.820 -0.011 0.000 1.892 119 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 119 A C 2.548 180.128 177.584 -0.008 0.000 1.188 119 A CA 2.207 54.239 52.037 -0.007 0.000 0.631 119 A CB -1.010 17.988 19.000 -0.004 0.000 0.822 119 A HN 0.444 nan 8.150 nan 0.000 0.447 120 A N -0.052 122.763 122.820 -0.009 0.000 1.858 120 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 120 A C 1.788 179.365 177.584 -0.011 0.000 1.190 120 A CA 1.961 53.992 52.037 -0.009 0.000 0.617 120 A CB -0.732 18.262 19.000 -0.010 0.000 0.827 120 A HN 0.460 nan 8.150 nan 0.000 0.443 121 D N -0.097 120.294 120.400 -0.016 0.000 2.149 121 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 121 D C 1.542 177.830 176.300 -0.020 0.000 0.990 121 D CA 1.076 55.063 54.000 -0.020 0.000 0.839 121 D CB -0.217 40.567 40.800 -0.027 0.000 0.948 121 D HN 0.469 nan 8.370 nan 0.000 0.460 122 L N -0.106 121.106 121.223 -0.018 0.000 2.607 122 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 122 L C 0.067 176.932 176.870 -0.007 0.000 1.123 122 L CA -0.183 54.647 54.840 -0.017 0.000 0.890 122 L CB 0.086 42.132 42.059 -0.020 0.000 1.103 122 L HN -0.115 nan 8.230 nan 0.000 0.468 123 D N 1.450 121.847 120.400 -0.005 0.000 2.697 123 D HA -0.205 4.435 4.640 -0.000 0.000 0.238 123 D C -0.655 175.647 176.300 0.003 0.000 1.152 123 D CA 0.799 54.798 54.000 -0.000 0.000 0.666 123 D CB -0.910 39.892 40.800 0.002 0.000 1.037 123 D HN 0.177 nan 8.370 nan 0.000 0.423 124 L N 0.148 121.372 121.223 0.002 0.000 2.354 124 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 124 L C -1.811 175.062 176.870 0.004 0.000 1.005 124 L CA -1.934 52.909 54.840 0.005 0.000 0.819 124 L CB 2.069 44.131 42.059 0.005 0.000 1.311 124 L HN -0.091 nan 8.230 nan 0.000 0.423 125 P HA 0.124 nan 4.420 nan 0.000 0.274 125 P C 0.856 178.159 177.300 0.005 0.000 1.237 125 P CA -0.408 62.696 63.100 0.006 0.000 0.793 125 P CB 1.158 32.863 31.700 0.008 0.000 0.977 126 L N 0.966 122.190 121.223 0.003 0.000 2.043 126 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 126 L C 1.800 178.671 176.870 0.003 0.000 1.075 126 L CA 2.206 57.047 54.840 0.001 0.000 0.752 126 L CB -0.708 41.351 42.059 0.000 0.000 0.891 126 L HN 0.505 nan 8.230 nan 0.000 0.432 127 D N -0.907 119.495 120.400 0.004 0.000 2.378 127 D HA -0.163 4.477 4.640 -0.000 0.000 0.227 127 D C 1.674 177.979 176.300 0.008 0.000 1.012 127 D CA 0.633 54.636 54.000 0.005 0.000 0.905 127 D CB -0.158 40.646 40.800 0.006 0.000 0.895 127 D HN 0.291 nan 8.370 nan 0.000 0.532 128 R N -0.377 120.129 120.500 0.009 0.000 2.397 128 R HA 0.278 4.618 4.340 -0.000 0.000 0.241 128 R C -0.408 175.897 176.300 0.009 0.000 0.914 128 R CA -0.110 55.998 56.100 0.013 0.000 1.071 128 R CB 1.384 31.695 30.300 0.018 0.000 1.116 128 R HN 0.016 nan 8.270 nan 0.000 0.524 129 V N 0.969 120.886 119.914 0.005 0.000 2.540 129 V HA 0.334 4.454 4.120 -0.000 0.000 0.302 129 V C -0.858 175.236 176.094 0.000 0.000 1.035 129 V CA -1.021 61.280 62.300 0.001 0.000 0.873 129 V CB 1.905 33.727 31.823 -0.002 0.000 0.992 129 V HN 0.107 nan 8.190 nan 0.000 0.428 130 N N 2.466 121.166 118.700 -0.000 0.000 2.235 130 N HA 0.755 5.495 4.740 -0.000 0.000 0.293 130 N C -1.700 173.809 175.510 -0.002 0.000 1.083 130 N CA -0.337 52.713 53.050 -0.001 0.000 0.801 130 N CB 2.336 40.824 38.487 0.000 0.000 1.559 130 N HN 0.388 nan 8.380 nan 0.000 0.472 131 V N 2.495 122.408 119.914 -0.002 0.000 2.638 131 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 131 V C -0.615 175.478 176.094 -0.003 0.000 1.052 131 V CA -0.713 61.585 62.300 -0.003 0.000 0.885 131 V CB 1.752 33.572 31.823 -0.005 0.000 0.999 131 V HN 0.623 nan 8.190 nan 0.000 0.424 132 K N 2.578 122.977 120.400 -0.002 0.000 2.395 132 K HA 0.944 5.264 4.320 -0.000 0.000 0.247 132 K C -0.786 175.811 176.600 -0.004 0.000 0.973 132 K CA -0.765 55.521 56.287 -0.002 0.000 0.828 132 K CB 2.844 35.344 32.500 -0.000 0.000 1.272 132 K HN 0.786 nan 8.250 nan 0.000 0.439 133 A N 1.699 124.516 122.820 -0.005 0.000 2.435 133 A HA 0.730 5.050 4.320 -0.000 0.000 0.304 133 A C -1.297 176.282 177.584 -0.007 0.000 1.064 133 A CA -0.770 51.262 52.037 -0.008 0.000 0.727 133 A CB 1.276 20.271 19.000 -0.009 0.000 1.284 133 A HN 0.477 nan 8.150 nan 0.000 0.415 134 K N 0.963 121.358 120.400 -0.009 0.000 2.498 134 K HA 0.526 4.846 4.320 -0.000 0.000 0.254 134 K C -0.183 176.410 176.600 -0.012 0.000 0.933 134 K CA -0.354 55.928 56.287 -0.008 0.000 0.806 134 K CB 1.935 34.432 32.500 -0.004 0.000 1.301 134 K HN 0.990 nan 8.250 nan 0.000 0.432 135 T N -1.546 113.002 114.554 -0.011 0.000 2.788 135 T HA 0.211 4.561 4.350 -0.000 0.000 0.280 135 T C 0.612 175.302 174.700 -0.016 0.000 0.984 135 T CA -0.175 61.918 62.100 -0.012 0.000 0.972 135 T CB 0.651 69.514 68.868 -0.007 0.000 1.039 135 T HN 0.445 nan 8.240 nan 0.000 0.530 136 N N 0.165 118.852 118.700 -0.022 0.000 2.275 136 N HA 0.117 4.857 4.740 -0.000 0.000 0.236 136 N C -0.391 175.101 175.510 -0.031 0.000 1.154 136 N CA -0.194 52.835 53.050 -0.034 0.000 0.866 136 N CB -0.327 38.123 38.487 -0.061 0.000 1.093 136 N HN 0.668 nan 8.380 nan 0.000 0.515 137 E N 0.864 121.053 120.200 -0.018 0.000 2.440 137 E HA -0.298 4.052 4.350 -0.000 0.000 0.246 137 E C -0.541 176.051 176.600 -0.013 0.000 1.165 137 E CA 0.518 56.910 56.400 -0.013 0.000 0.726 137 E CB -1.283 28.408 29.700 -0.014 0.000 1.271 137 E HN 0.517 nan 8.360 nan 0.000 0.397 138 K N -1.875 118.518 120.400 -0.011 0.000 3.209 138 K HA -0.218 4.101 4.320 -0.000 0.000 0.289 138 K C 0.261 176.850 176.600 -0.017 0.000 1.191 138 K CA 1.085 57.368 56.287 -0.007 0.000 0.851 138 K CB -1.366 31.135 32.500 0.002 0.000 1.242 138 K HN 0.304 nan 8.250 nan 0.000 0.480 139 L N 0.709 121.911 121.223 -0.037 0.000 2.307 139 L HA 0.449 4.788 4.340 -0.000 0.000 0.282 139 L C 1.311 178.125 176.870 -0.092 0.000 1.051 139 L CA 0.641 55.451 54.840 -0.051 0.000 0.804 139 L CB 1.534 43.561 42.059 -0.054 0.000 1.197 139 L HN 0.392 nan 8.230 nan 0.000 0.431 140 G N 1.838 110.589 108.800 -0.081 0.000 2.749 140 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.242 140 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.242 140 G C 0.200 175.038 174.900 -0.104 0.000 1.364 140 G CA 0.622 45.645 45.100 -0.129 0.000 0.888 140 G HN 0.862 nan 8.290 nan 0.000 0.566 141 Y N -1.362 118.956 120.300 0.030 0.000 2.207 141 Y HA 0.088 4.638 4.550 -0.000 0.000 0.287 141 Y C 2.781 178.702 175.900 0.035 0.000 1.156 141 Y CA 1.760 59.879 58.100 0.033 0.000 1.182 141 Y CB -0.761 37.720 38.460 0.035 0.000 0.979 141 Y HN 0.389 nan 8.280 nan 0.000 0.521 142 L N 0.688 121.805 121.223 -0.177 0.000 2.017 142 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 142 L C 2.817 179.680 176.870 -0.011 0.000 1.073 142 L CA 1.469 56.284 54.840 -0.041 0.000 0.745 142 L CB -1.160 40.814 42.059 -0.140 0.000 0.894 142 L HN 0.516 nan 8.230 nan 0.000 0.432 143 G N -0.234 108.535 108.800 -0.051 0.000 2.443 143 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 143 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 143 G C 1.577 176.488 174.900 0.019 0.000 1.131 143 G CA 0.111 45.200 45.100 -0.017 0.000 0.775 143 G HN 0.340 nan 8.290 nan 0.000 0.547 144 R N 0.049 120.572 120.500 0.038 0.000 2.334 144 R HA 0.258 4.598 4.340 -0.000 0.000 0.220 144 R C 1.440 177.789 176.300 0.082 0.000 0.917 144 R CA 0.349 56.484 56.100 0.058 0.000 1.073 144 R CB 0.185 30.523 30.300 0.063 0.000 1.056 144 R HN 0.276 nan 8.270 nan 0.000 0.506 145 G N 1.890 110.746 108.800 0.094 0.000 2.221 145 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 145 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 145 G C 0.365 175.347 174.900 0.137 0.000 1.041 145 G CA 0.357 45.531 45.100 0.123 0.000 0.807 145 G HN 0.472 nan 8.290 nan 0.000 0.502 146 E N -0.831 119.459 120.200 0.149 0.000 2.400 146 E HA 0.385 4.735 4.350 -0.000 0.000 0.195 146 E C 1.468 178.153 176.600 0.142 0.000 1.012 146 E CA 0.570 57.054 56.400 0.140 0.000 0.875 146 E CB 0.512 30.302 29.700 0.150 0.000 0.859 146 E HN 0.740 nan 8.360 nan 0.000 0.498 147 G N 0.219 109.130 108.800 0.186 0.000 2.645 147 G HA2 0.595 4.554 3.960 -0.000 0.000 0.292 147 G HA3 0.595 4.554 3.960 -0.000 0.000 0.292 147 G C -1.549 173.440 174.900 0.148 0.000 1.415 147 G CA -0.766 44.431 45.100 0.163 0.000 0.785 147 G HN -0.031 nan 8.290 nan 0.000 0.483 148 I N 0.301 120.937 120.570 0.109 0.000 2.582 148 I HA 0.421 4.590 4.170 -0.000 0.000 0.292 148 I C -0.462 175.682 176.117 0.046 0.000 1.066 148 I CA -0.664 60.671 61.300 0.059 0.000 1.053 148 I CB 2.510 40.513 38.000 0.005 0.000 1.241 148 I HN 0.680 nan 8.210 nan 0.000 0.421 149 E N 4.649 124.862 120.200 0.023 0.000 2.212 149 E HA 0.812 5.162 4.350 -0.000 0.000 0.270 149 E C -1.480 175.086 176.600 -0.057 0.000 0.956 149 E CA -0.669 55.708 56.400 -0.038 0.000 0.825 149 E CB 2.223 31.938 29.700 0.026 0.000 1.167 149 E HN 0.711 nan 8.360 nan 0.000 0.400 150 A N 3.333 126.084 122.820 -0.116 0.000 2.414 150 A HA 0.452 4.772 4.320 -0.000 0.000 0.306 150 A C -1.282 176.278 177.584 -0.041 0.000 1.054 150 A CA -0.717 51.284 52.037 -0.060 0.000 0.724 150 A CB 1.622 20.593 19.000 -0.048 0.000 1.267 150 A HN 0.663 nan 8.150 nan 0.000 0.418 151 Q N 0.315 120.130 119.800 0.025 0.000 2.365 151 Q HA 0.746 5.086 4.340 -0.000 0.000 0.269 151 Q C -0.594 175.437 176.000 0.051 0.000 1.061 151 Q CA -0.802 55.047 55.803 0.076 0.000 0.816 151 Q CB 2.542 31.339 28.738 0.098 0.000 1.325 151 Q HN 1.020 nan 8.270 nan 0.000 0.446 152 A N 0.980 123.837 122.820 0.061 0.000 2.498 152 A HA 0.915 5.235 4.320 -0.000 0.000 0.298 152 A C -1.592 176.016 177.584 0.039 0.000 1.075 152 A CA -0.557 51.504 52.037 0.040 0.000 0.714 152 A CB 1.831 20.850 19.000 0.032 0.000 1.299 152 A HN 0.714 nan 8.150 nan 0.000 0.407 153 A N 0.298 123.133 122.820 0.025 0.000 2.371 153 A HA 0.920 5.239 4.320 -0.000 0.000 0.311 153 A C -0.312 177.280 177.584 0.012 0.000 1.068 153 A CA 0.044 52.093 52.037 0.020 0.000 0.744 153 A CB 1.386 20.397 19.000 0.018 0.000 1.239 153 A HN 2.474 nan 8.150 nan 0.000 0.435 154 A N 1.366 124.191 122.820 0.009 0.000 2.422 154 A HA 0.711 5.031 4.320 -0.000 0.000 0.302 154 A C -1.490 176.104 177.584 0.016 0.000 1.041 154 A CA -0.420 51.620 52.037 0.004 0.000 0.708 154 A CB 1.257 20.247 19.000 -0.017 0.000 1.257 154 A HN 1.475 nan 8.150 nan 0.000 0.414 155 L N 3.259 124.505 121.223 0.039 0.000 2.313 155 L HA 0.776 5.116 4.340 -0.000 0.000 0.283 155 L C -0.155 176.774 176.870 0.098 0.000 1.013 155 L CA -0.299 54.592 54.840 0.085 0.000 0.816 155 L CB 1.666 43.792 42.059 0.112 0.000 1.236 155 L HN 0.969 nan 8.230 nan 0.000 0.419 156 V N 3.213 123.187 119.914 0.099 0.000 3.126 156 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 156 V C -1.280 174.880 176.094 0.110 0.000 1.138 156 V CA -0.815 61.539 62.300 0.090 0.000 1.034 156 V CB 1.936 33.764 31.823 0.009 0.000 1.075 156 V HN 0.613 nan 8.190 nan 0.000 0.442 157 V N 1.568 121.514 119.914 0.054 0.000 2.709 157 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 157 V C -0.394 175.727 176.094 0.046 0.000 1.062 157 V CA -0.807 61.404 62.300 -0.149 0.000 0.901 157 V CB 2.015 33.478 31.823 -0.600 0.000 1.003 157 V HN 1.212 nan 8.190 nan 0.000 0.425 158 R N 4.871 125.367 120.500 -0.005 0.000 2.210 158 R HA 0.425 4.765 4.340 -0.000 0.000 0.338 158 R C 0.139 176.293 176.300 -0.244 0.000 1.062 158 R CA 0.041 55.970 56.100 -0.286 0.000 0.902 158 R CB 0.463 30.548 30.300 -0.358 0.000 1.050 158 R HN 0.816 nan 8.270 nan 0.000 0.461 159 E N 0.000 120.064 120.200 -0.227 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.306 56.400 -0.156 0.000 0.976 159 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440