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 2v7q_1_H DATA FIRST_RESID 15 DATA SEQUENCE QMSFTFASPT QVFFNSANVR QVDVPTQTGA FGILAAHVPT LQVLRPGLVV DATA SEQUENCE VHAEDGTTSK YFVSSGSVTV NADSSVQLLA EEAVTLDMLD LGAAKANLEK DATA SEQUENCE AQSELLGAAD EATRAEIQIR IEANEALVKA L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.011 176.000 0.018 0.000 1.003 15 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 15 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 16 M N 0.310 119.921 119.600 0.017 0.000 2.311 16 M HA 0.648 5.128 4.480 -0.001 0.000 0.325 16 M C -0.451 175.889 176.300 0.068 0.000 1.061 16 M CA -0.827 54.489 55.300 0.026 0.000 0.957 16 M CB 2.127 34.724 32.600 -0.005 0.000 1.646 16 M HN 0.539 nan 8.290 nan 0.000 0.434 17 S N 2.873 118.622 115.700 0.081 0.000 2.423 17 S HA 0.367 4.836 4.470 -0.001 0.000 0.302 17 S C -0.780 173.922 174.600 0.169 0.000 1.143 17 S CA -0.564 57.703 58.200 0.112 0.000 1.080 17 S CB -0.313 62.932 63.200 0.076 0.000 1.081 17 S HN 0.592 nan 8.310 nan 0.000 0.522 18 F N 3.617 123.571 119.950 0.006 0.000 2.411 18 F HA 0.512 5.038 4.527 -0.001 0.000 0.350 18 F C 0.006 175.854 175.800 0.080 0.000 1.114 18 F CA -0.614 57.375 58.000 -0.018 0.000 1.135 18 F CB 1.125 40.046 39.000 -0.131 0.000 1.120 18 F HN 0.526 nan 8.300 nan 0.000 0.495 19 T N 7.853 122.202 114.554 -0.341 0.000 2.792 19 T HA 0.417 4.767 4.350 -0.001 0.000 0.280 19 T C -1.640 172.767 174.700 -0.488 0.000 0.990 19 T CA -0.304 61.612 62.100 -0.308 0.000 0.960 19 T CB 0.748 69.562 68.868 -0.091 0.000 0.939 19 T HN 0.372 nan 8.240 nan 0.000 0.439 20 F N 3.605 123.237 119.950 -0.531 0.000 2.659 20 F HA 0.740 5.266 4.527 -0.001 0.000 0.342 20 F C -0.945 174.864 175.800 0.015 0.000 1.168 20 F CA -1.708 56.073 58.000 -0.365 0.000 1.003 20 F CB 0.408 39.108 39.000 -0.500 0.000 1.267 20 F HN 0.717 nan 8.300 nan 0.000 0.463 21 A N 3.404 126.396 122.820 0.287 0.000 2.572 21 A HA 0.783 5.102 4.320 -0.001 0.000 0.295 21 A C -0.994 176.693 177.584 0.170 0.000 1.072 21 A CA -0.213 51.897 52.037 0.121 0.000 0.691 21 A CB 1.528 20.539 19.000 0.018 0.000 1.291 21 A HN 0.921 nan 8.150 nan 0.000 0.404 22 S N 0.520 116.291 115.700 0.118 0.000 2.745 22 S HA 0.693 5.163 4.470 -0.001 0.000 0.292 22 S C -2.117 172.507 174.600 0.041 0.000 1.133 22 S CA -1.187 57.079 58.200 0.110 0.000 0.998 22 S CB 1.007 64.290 63.200 0.138 0.000 1.087 22 S HN 0.318 nan 8.310 nan 0.000 0.551 23 P HA -0.039 nan 4.420 nan 0.000 0.219 23 P C 1.206 178.499 177.300 -0.011 0.000 1.146 23 P CA 1.599 64.707 63.100 0.013 0.000 0.808 23 P CB -0.186 31.526 31.700 0.021 0.000 0.779 24 T N -6.692 107.851 114.554 -0.018 0.000 2.985 24 T HA 0.191 4.540 4.350 -0.001 0.000 0.254 24 T C 0.521 175.158 174.700 -0.104 0.000 1.021 24 T CA -0.190 61.883 62.100 -0.045 0.000 0.957 24 T CB 0.179 69.032 68.868 -0.024 0.000 1.047 24 T HN 0.023 nan 8.240 nan 0.000 0.511 25 Q N 0.528 120.237 119.800 -0.152 0.000 2.309 25 Q HA 0.608 4.947 4.340 -0.001 0.000 0.273 25 Q C -2.151 173.583 176.000 -0.443 0.000 1.040 25 Q CA -0.773 54.824 55.803 -0.343 0.000 0.834 25 Q CB 3.183 31.643 28.738 -0.462 0.000 1.345 25 Q HN 0.181 nan 8.270 nan 0.000 0.414 26 V N 4.863 124.477 119.914 -0.500 0.000 2.435 26 V HA 0.420 4.539 4.120 -0.001 0.000 0.290 26 V C -0.788 174.903 176.094 -0.672 0.000 1.030 26 V CA 0.048 62.084 62.300 -0.439 0.000 0.881 26 V CB 0.955 32.641 31.823 -0.229 0.000 0.983 26 V HN 0.932 nan 8.190 nan 0.000 0.445 27 F N 5.533 125.255 119.950 -0.379 0.000 2.553 27 F HA 0.509 5.035 4.527 -0.001 0.000 0.282 27 F C 0.248 175.675 175.800 -0.621 0.000 1.089 27 F CA -0.001 57.688 58.000 -0.518 0.000 1.411 27 F CB 0.292 38.804 39.000 -0.812 0.000 1.125 27 F HN 0.382 nan 8.300 nan 0.000 0.610 28 F N -0.180 119.744 119.950 -0.043 0.000 2.581 28 F HA 0.377 4.904 4.527 -0.001 0.000 0.311 28 F C -0.607 175.129 175.800 -0.106 0.000 1.113 28 F CA -1.117 56.856 58.000 -0.045 0.000 0.935 28 F CB 1.452 40.430 39.000 -0.037 0.000 1.232 28 F HN -0.350 nan 8.300 nan 0.000 0.445 29 N N 1.054 119.815 118.700 0.102 0.000 2.573 29 N HA 0.245 4.985 4.740 -0.001 0.000 0.262 29 N C -0.659 174.895 175.510 0.072 0.000 1.029 29 N CA -0.238 52.837 53.050 0.041 0.000 0.882 29 N CB 1.094 39.578 38.487 -0.004 0.000 1.204 29 N HN 0.537 nan 8.380 nan 0.000 0.519 30 S N 0.260 116.000 115.700 0.068 0.000 3.549 30 S HA -0.180 4.289 4.470 -0.001 0.000 0.366 30 S C 0.039 174.716 174.600 0.128 0.000 1.012 30 S CA 0.854 59.104 58.200 0.084 0.000 1.141 30 S CB -1.555 61.677 63.200 0.054 0.000 0.910 30 S HN 0.840 nan 8.310 nan 0.000 0.471 31 A N 1.368 124.312 122.820 0.206 0.000 2.310 31 A HA 0.589 4.909 4.320 -0.001 0.000 0.299 31 A C 0.329 178.048 177.584 0.225 0.000 1.147 31 A CA -0.638 51.556 52.037 0.261 0.000 0.818 31 A CB 0.388 19.672 19.000 0.474 0.000 1.096 31 A HN 0.421 nan 8.150 nan 0.000 0.495 32 N N 1.540 120.342 118.700 0.169 0.000 2.402 32 N HA 0.334 5.074 4.740 -0.001 0.000 0.252 32 N C -0.246 175.325 175.510 0.102 0.000 1.118 32 N CA 0.127 53.245 53.050 0.115 0.000 0.945 32 N CB 1.137 39.675 38.487 0.086 0.000 1.147 32 N HN 0.590 nan 8.380 nan 0.000 0.495 33 V N 0.264 120.206 119.914 0.045 0.000 2.960 33 V HA 0.507 4.626 4.120 -0.001 0.000 0.315 33 V C 1.289 177.348 176.094 -0.058 0.000 1.087 33 V CA -1.020 61.265 62.300 -0.025 0.000 0.982 33 V CB 2.757 34.475 31.823 -0.176 0.000 1.039 33 V HN 0.466 nan 8.190 nan 0.000 0.437 34 R N 0.327 120.799 120.500 -0.046 0.000 2.066 34 R HA 0.252 4.591 4.340 -0.001 0.000 0.224 34 R C 0.781 177.006 176.300 -0.124 0.000 1.122 34 R CA 1.085 57.154 56.100 -0.053 0.000 0.974 34 R CB 0.248 30.542 30.300 -0.010 0.000 0.871 34 R HN 0.897 nan 8.270 nan 0.000 0.435 35 Q N -0.095 119.608 119.800 -0.163 0.000 2.309 35 Q HA 0.339 4.678 4.340 -0.001 0.000 0.273 35 Q C -2.011 173.824 176.000 -0.275 0.000 1.040 35 Q CA -0.697 54.941 55.803 -0.274 0.000 0.834 35 Q CB 2.677 31.124 28.738 -0.484 0.000 1.345 35 Q HN 0.016 nan 8.270 nan 0.000 0.414 36 V N 3.364 123.063 119.914 -0.358 0.000 2.444 36 V HA 0.381 4.500 4.120 -0.001 0.000 0.294 36 V C -0.943 175.011 176.094 -0.232 0.000 1.022 36 V CA -0.801 61.263 62.300 -0.394 0.000 0.850 36 V CB 1.767 33.123 31.823 -0.778 0.000 0.992 36 V HN 0.752 nan 8.190 nan 0.000 0.426 37 D N 3.614 123.948 120.400 -0.110 0.000 2.232 37 D HA 0.540 5.179 4.640 -0.001 0.000 0.242 37 D C -0.563 175.691 176.300 -0.076 0.000 1.093 37 D CA -0.038 53.926 54.000 -0.059 0.000 0.845 37 D CB 2.555 43.367 40.800 0.020 0.000 1.124 37 D HN 0.248 nan 8.370 nan 0.000 0.467 38 V N 4.156 124.038 119.914 -0.054 0.000 2.656 38 V HA 0.359 4.478 4.120 -0.001 0.000 0.307 38 V C -2.373 173.707 176.094 -0.022 0.000 1.051 38 V CA -1.689 60.575 62.300 -0.060 0.000 0.893 38 V CB 2.579 34.363 31.823 -0.065 0.000 0.999 38 V HN 0.399 nan 8.190 nan 0.000 0.426 39 P HA 0.339 nan 4.420 nan 0.000 0.295 39 P C -0.568 176.721 177.300 -0.018 0.000 1.354 39 P CA -0.118 62.952 63.100 -0.050 0.000 0.814 39 P CB 1.184 32.823 31.700 -0.103 0.000 0.935 40 T N 2.182 116.748 114.554 0.019 0.000 2.940 40 T HA 0.140 4.489 4.350 -0.001 0.000 0.288 40 T C 1.399 176.122 174.700 0.037 0.000 1.033 40 T CA -0.329 61.812 62.100 0.068 0.000 1.033 40 T CB 1.107 70.112 68.868 0.229 0.000 1.079 40 T HN 0.209 nan 8.240 nan 0.000 0.496 41 Q N 1.005 120.834 119.800 0.049 0.000 2.112 41 Q HA -0.055 4.284 4.340 -0.001 0.000 0.206 41 Q C 0.610 176.624 176.000 0.023 0.000 0.987 41 Q CA 1.481 57.303 55.803 0.032 0.000 0.858 41 Q CB -0.303 28.457 28.738 0.037 0.000 0.905 41 Q HN 0.660 nan 8.270 nan 0.000 0.420 42 T N 0.390 114.964 114.554 0.034 0.000 3.250 42 T HA 0.577 4.926 4.350 -0.001 0.000 0.391 42 T C 0.209 174.875 174.700 -0.058 0.000 1.502 42 T CA 0.105 62.207 62.100 0.002 0.000 1.320 42 T CB 0.825 69.706 68.868 0.021 0.000 1.102 42 T HN 0.483 nan 8.240 nan 0.000 0.610 43 G N 1.582 110.333 108.800 -0.081 0.000 2.472 43 G HA2 0.374 4.333 3.960 -0.001 0.000 0.205 43 G HA3 0.374 4.333 3.960 -0.001 0.000 0.205 43 G C -0.913 173.892 174.900 -0.158 0.000 1.270 43 G CA -0.402 44.605 45.100 -0.155 0.000 0.974 43 G HN 1.174 nan 8.290 nan 0.000 0.542 44 A N -0.967 121.709 122.820 -0.239 0.000 2.393 44 A HA 0.834 5.154 4.320 -0.001 0.000 0.306 44 A C -1.135 176.282 177.584 -0.277 0.000 1.050 44 A CA -0.415 51.521 52.037 -0.168 0.000 0.724 44 A CB 1.160 20.102 19.000 -0.098 0.000 1.248 44 A HN 1.286 nan 8.150 nan 0.000 0.424 45 F N 1.258 121.168 119.950 -0.066 0.000 2.427 45 F HA 0.558 5.084 4.527 -0.001 0.000 0.346 45 F C 1.061 176.796 175.800 -0.108 0.000 1.120 45 F CA -0.107 57.847 58.000 -0.076 0.000 1.033 45 F CB 2.384 41.321 39.000 -0.105 0.000 1.126 45 F HN 0.690 nan 8.300 nan 0.000 0.462 46 G N 5.007 113.862 108.800 0.092 0.000 2.319 46 G HA2 0.604 4.563 3.960 -0.001 0.000 0.308 46 G HA3 0.604 4.563 3.960 -0.001 0.000 0.308 46 G C -0.856 174.030 174.900 -0.024 0.000 1.117 46 G CA -0.472 44.623 45.100 -0.008 0.000 0.903 46 G HN 0.595 nan 8.290 nan 0.000 0.436 47 I N 2.669 123.151 120.570 -0.147 0.000 2.355 47 I HA 0.301 4.470 4.170 -0.001 0.000 0.288 47 I C -0.626 175.390 176.117 -0.167 0.000 0.999 47 I CA -0.641 60.519 61.300 -0.233 0.000 1.163 47 I CB 1.586 39.373 38.000 -0.355 0.000 1.316 47 I HN 0.127 nan 8.210 nan 0.000 0.454 48 L N 4.074 125.270 121.223 -0.046 0.000 2.331 48 L HA 0.591 4.930 4.340 -0.001 0.000 0.268 48 L C 1.386 178.250 176.870 -0.009 0.000 1.015 48 L CA 0.046 54.860 54.840 -0.044 0.000 0.807 48 L CB 1.476 43.526 42.059 -0.014 0.000 1.293 48 L HN 0.665 nan 8.230 nan 0.000 0.451 49 A N 1.112 123.919 122.820 -0.022 0.000 1.908 49 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 49 A C 1.443 179.039 177.584 0.020 0.000 1.181 49 A CA 1.797 53.831 52.037 -0.005 0.000 0.627 49 A CB -0.875 18.120 19.000 -0.009 0.000 0.818 49 A HN 0.712 nan 8.150 nan 0.000 0.445 50 A N -0.835 121.997 122.820 0.020 0.000 2.734 50 A HA 0.288 4.607 4.320 -0.001 0.000 0.279 50 A C 0.424 178.019 177.584 0.019 0.000 1.386 50 A CA -0.369 51.676 52.037 0.013 0.000 0.987 50 A CB -0.720 18.276 19.000 -0.007 0.000 1.041 50 A HN 0.567 nan 8.150 nan 0.000 0.569 51 H N 1.129 120.176 119.070 -0.038 0.000 2.580 51 H HA 0.340 4.895 4.556 -0.001 0.000 0.322 51 H C 0.142 175.445 175.328 -0.042 0.000 1.082 51 H CA 0.143 56.167 56.048 -0.041 0.000 1.383 51 H CB 1.560 31.288 29.762 -0.056 0.000 1.450 51 H HN 0.275 nan 8.280 nan 0.000 0.505 52 V N 4.024 123.806 119.914 -0.221 0.000 2.788 52 V HA 0.107 4.226 4.120 -0.001 0.000 0.307 52 V C -2.390 173.751 176.094 0.078 0.000 1.069 52 V CA -1.483 60.768 62.300 -0.081 0.000 1.173 52 V CB -0.243 31.490 31.823 -0.151 0.000 0.925 52 V HN 0.663 nan 8.190 nan 0.000 0.492 53 P HA 0.287 nan 4.420 nan 0.000 0.263 53 P C -0.283 177.017 177.300 0.001 0.000 1.195 53 P CA 0.615 63.727 63.100 0.020 0.000 0.762 53 P CB 0.319 32.019 31.700 0.000 0.000 0.799 54 T N 2.545 117.078 114.554 -0.035 0.000 2.889 54 T HA 0.584 4.933 4.350 -0.001 0.000 0.315 54 T C -0.733 173.890 174.700 -0.128 0.000 1.291 54 T CA -0.749 61.296 62.100 -0.092 0.000 1.028 54 T CB 0.865 69.631 68.868 -0.170 0.000 1.235 54 T HN 0.066 nan 8.240 nan 0.000 0.491 55 L N 1.414 122.567 121.223 -0.116 0.000 2.333 55 L HA 0.939 5.279 4.340 -0.001 0.000 0.269 55 L C -0.527 176.273 176.870 -0.117 0.000 1.010 55 L CA -0.929 53.850 54.840 -0.102 0.000 0.818 55 L CB 2.011 44.038 42.059 -0.055 0.000 1.306 55 L HN 0.621 nan 8.230 nan 0.000 0.430 56 Q N 0.800 120.541 119.800 -0.099 0.000 2.776 56 Q HA 0.601 4.940 4.340 -0.001 0.000 0.289 56 Q C -1.832 174.149 176.000 -0.033 0.000 0.912 56 Q CA -0.596 55.167 55.803 -0.066 0.000 0.789 56 Q CB 2.408 31.069 28.738 -0.128 0.000 1.498 56 Q HN 0.448 nan 8.270 nan 0.000 0.408 57 V N -0.283 119.633 119.914 0.003 0.000 3.046 57 V HA 0.797 4.916 4.120 -0.001 0.000 0.316 57 V C -0.597 175.508 176.094 0.018 0.000 1.104 57 V CA -0.960 61.344 62.300 0.008 0.000 1.006 57 V CB 1.595 33.426 31.823 0.013 0.000 1.058 57 V HN 0.744 nan 8.190 nan 0.000 0.440 58 L N 1.138 122.367 121.223 0.010 0.000 2.332 58 L HA 0.727 5.066 4.340 -0.001 0.000 0.269 58 L C 0.265 177.135 176.870 -0.000 0.000 1.016 58 L CA -0.766 54.075 54.840 0.001 0.000 0.809 58 L CB 1.504 43.554 42.059 -0.014 0.000 1.280 58 L HN 0.625 nan 8.230 nan 0.000 0.447 59 R N 0.615 121.104 120.500 -0.019 0.000 2.828 59 R HA 0.462 4.801 4.340 -0.001 0.000 0.264 59 R C -2.527 173.733 176.300 -0.067 0.000 1.022 59 R CA -1.828 54.259 56.100 -0.022 0.000 1.021 59 R CB 1.535 31.823 30.300 -0.020 0.000 1.163 59 R HN 0.344 nan 8.270 nan 0.000 0.494 60 P HA 0.119 nan 4.420 nan 0.000 0.267 60 P C -0.467 176.653 177.300 -0.301 0.000 1.209 60 P CA 0.305 63.326 63.100 -0.132 0.000 0.763 60 P CB 1.015 32.779 31.700 0.106 0.000 0.816 61 G N 2.226 110.561 108.800 -0.775 0.000 2.335 61 G HA2 0.343 4.302 3.960 -0.001 0.000 0.291 61 G HA3 0.343 4.302 3.960 -0.001 0.000 0.291 61 G C -1.849 172.634 174.900 -0.696 0.000 1.261 61 G CA -0.797 43.931 45.100 -0.620 0.000 0.871 61 G HN 0.406 nan 8.290 nan 0.000 0.491 62 L N 0.293 121.359 121.223 -0.261 0.000 2.325 62 L HA 0.669 5.008 4.340 -0.001 0.000 0.279 62 L C -0.123 176.715 176.870 -0.052 0.000 1.054 62 L CA -1.069 53.713 54.840 -0.096 0.000 0.804 62 L CB 1.780 43.851 42.059 0.020 0.000 1.200 62 L HN 0.273 nan 8.230 nan 0.000 0.436 63 V N 3.361 123.297 119.914 0.036 0.000 2.435 63 V HA 0.373 4.492 4.120 -0.001 0.000 0.290 63 V C -0.123 176.049 176.094 0.130 0.000 1.030 63 V CA -0.615 61.710 62.300 0.042 0.000 0.881 63 V CB 2.055 33.869 31.823 -0.014 0.000 0.983 63 V HN 0.398 nan 8.190 nan 0.000 0.445 64 V N 5.579 125.531 119.914 0.063 0.000 2.384 64 V HA 0.426 4.545 4.120 -0.001 0.000 0.287 64 V C -0.193 175.940 176.094 0.065 0.000 1.020 64 V CA -0.616 61.722 62.300 0.064 0.000 0.850 64 V CB 1.783 33.619 31.823 0.022 0.000 0.987 64 V HN 0.587 nan 8.190 nan 0.000 0.436 65 V N 5.068 125.037 119.914 0.091 0.000 2.347 65 V HA 0.352 4.471 4.120 -0.001 0.000 0.280 65 V C 0.047 176.142 176.094 0.002 0.000 1.021 65 V CA -0.591 61.708 62.300 -0.001 0.000 0.847 65 V CB 0.761 32.582 31.823 -0.004 0.000 0.990 65 V HN 0.804 nan 8.190 nan 0.000 0.444 66 H N 3.872 122.882 119.070 -0.100 0.000 2.723 66 H HA 0.492 5.047 4.556 -0.001 0.000 0.294 66 H C 0.396 175.702 175.328 -0.038 0.000 1.079 66 H CA -0.244 55.775 56.048 -0.048 0.000 1.411 66 H CB 1.478 31.201 29.762 -0.064 0.000 1.439 66 H HN 0.762 nan 8.280 nan 0.000 0.474 67 A N 3.135 126.016 122.820 0.100 0.000 2.351 67 A HA 0.024 4.344 4.320 -0.001 0.000 0.257 67 A C 1.563 179.199 177.584 0.087 0.000 1.087 67 A CA -0.473 51.629 52.037 0.107 0.000 0.798 67 A CB 0.548 19.630 19.000 0.137 0.000 1.033 67 A HN 0.935 nan 8.150 nan 0.000 0.488 68 E N 0.754 121.004 120.200 0.083 0.000 2.065 68 E HA -0.219 4.131 4.350 -0.001 0.000 0.201 68 E C 0.044 176.680 176.600 0.061 0.000 1.016 68 E CA 1.670 58.109 56.400 0.065 0.000 0.818 68 E CB -0.067 29.676 29.700 0.071 0.000 0.749 68 E HN 0.858 nan 8.360 nan 0.000 0.453 69 D N -0.896 119.546 120.400 0.069 0.000 2.274 69 D HA 0.264 4.903 4.640 -0.001 0.000 0.239 69 D C 0.877 177.211 176.300 0.057 0.000 1.104 69 D CA 0.399 54.433 54.000 0.058 0.000 0.840 69 D CB 1.380 42.214 40.800 0.057 0.000 1.100 69 D HN 0.343 nan 8.370 nan 0.000 0.477 70 G N 3.542 112.370 108.800 0.046 0.000 2.591 70 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.298 70 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.298 70 G C 0.610 175.536 174.900 0.042 0.000 1.195 70 G CA 1.551 46.675 45.100 0.040 0.000 0.989 70 G HN 0.992 nan 8.290 nan 0.000 0.551 71 T N -2.432 112.139 114.554 0.028 0.000 3.123 71 T HA 0.695 5.044 4.350 -0.001 0.000 0.266 71 T C 0.871 175.555 174.700 -0.027 0.000 1.170 71 T CA 1.319 63.417 62.100 -0.003 0.000 0.978 71 T CB 0.708 69.564 68.868 -0.019 0.000 2.402 71 T HN 2.061 nan 8.240 nan 0.000 0.525 72 T N -0.437 114.074 114.554 -0.072 0.000 2.916 72 T HA 0.722 5.072 4.350 -0.001 0.000 0.292 72 T C -0.640 174.049 174.700 -0.019 0.000 1.064 72 T CA -0.699 61.331 62.100 -0.117 0.000 1.011 72 T CB 1.577 70.255 68.868 -0.317 0.000 1.152 72 T HN 1.069 nan 8.240 nan 0.000 0.510 73 S N -0.025 115.703 115.700 0.045 0.000 2.570 73 S HA 0.769 5.239 4.470 -0.001 0.000 0.286 73 S C -1.134 173.437 174.600 -0.050 0.000 1.099 73 S CA -1.083 57.136 58.200 0.032 0.000 0.913 73 S CB 1.969 65.296 63.200 0.212 0.000 1.085 73 S HN 0.880 nan 8.310 nan 0.000 0.480 74 K N 0.831 121.020 120.400 -0.353 0.000 2.259 74 K HA 0.689 5.009 4.320 -0.001 0.000 0.252 74 K C -1.982 174.224 176.600 -0.656 0.000 0.936 74 K CA -0.582 55.534 56.287 -0.285 0.000 0.810 74 K CB 1.268 33.690 32.500 -0.130 0.000 1.143 74 K HN 0.728 nan 8.250 nan 0.000 0.427 75 Y N 1.192 121.558 120.300 0.111 0.000 2.534 75 Y HA 0.388 4.938 4.550 -0.001 0.000 0.345 75 Y C -1.017 174.965 175.900 0.136 0.000 1.031 75 Y CA -0.976 57.175 58.100 0.085 0.000 1.022 75 Y CB 1.233 39.689 38.460 -0.007 0.000 1.292 75 Y HN 0.417 nan 8.280 nan 0.000 0.459 76 F N 2.362 122.401 119.950 0.149 0.000 2.420 76 F HA 0.747 5.273 4.527 -0.001 0.000 0.342 76 F C -0.931 174.948 175.800 0.132 0.000 1.113 76 F CA -0.824 57.245 58.000 0.115 0.000 1.059 76 F CB 0.775 39.819 39.000 0.074 0.000 1.128 76 F HN 0.243 nan 8.300 nan 0.000 0.475 77 V N 5.756 125.547 119.914 -0.205 0.000 2.555 77 V HA 0.204 4.324 4.120 -0.001 0.000 0.302 77 V C 0.453 176.485 176.094 -0.103 0.000 1.038 77 V CA 0.162 62.449 62.300 -0.022 0.000 0.887 77 V CB 1.796 33.621 31.823 0.004 0.000 0.991 77 V HN 0.942 nan 8.190 nan 0.000 0.434 78 S N 2.912 118.676 115.700 0.106 0.000 2.388 78 S HA 0.136 4.605 4.470 -0.001 0.000 0.223 78 S C 0.608 175.244 174.600 0.059 0.000 1.034 78 S CA 0.601 58.884 58.200 0.137 0.000 0.963 78 S CB 0.064 63.364 63.200 0.168 0.000 0.827 78 S HN 1.351 nan 8.310 nan 0.000 0.481 79 S N -1.971 113.759 115.700 0.050 0.000 2.690 79 S HA 0.632 5.101 4.470 -0.001 0.000 0.264 79 S C -0.083 174.545 174.600 0.046 0.000 1.040 79 S CA -0.558 57.664 58.200 0.037 0.000 0.869 79 S CB 0.529 63.757 63.200 0.047 0.000 1.132 79 S HN 1.816 nan 8.310 nan 0.000 0.474 80 G N 0.554 109.375 108.800 0.034 0.000 2.225 80 G HA2 0.475 4.434 3.960 -0.001 0.000 0.203 80 G HA3 0.475 4.434 3.960 -0.001 0.000 0.203 80 G C -0.487 174.424 174.900 0.018 0.000 1.335 80 G CA 0.532 45.653 45.100 0.035 0.000 1.183 80 G HN 2.368 nan 8.290 nan 0.000 0.488 81 S N -1.917 113.791 115.700 0.014 0.000 2.618 81 S HA 0.836 5.305 4.470 -0.001 0.000 0.277 81 S C -1.366 173.219 174.600 -0.025 0.000 1.138 81 S CA -0.016 58.180 58.200 -0.007 0.000 0.844 81 S CB 2.020 65.216 63.200 -0.005 0.000 1.127 81 S HN 2.161 nan 8.310 nan 0.000 0.474 82 V N 1.290 121.172 119.914 -0.053 0.000 2.686 82 V HA 0.768 4.887 4.120 -0.001 0.000 0.306 82 V C -1.313 174.723 176.094 -0.097 0.000 1.065 82 V CA -0.035 62.217 62.300 -0.081 0.000 0.894 82 V CB 2.083 33.836 31.823 -0.118 0.000 1.004 82 V HN 1.161 nan 8.190 nan 0.000 0.424 83 T N 6.015 120.523 114.554 -0.076 0.000 2.847 83 T HA 0.545 4.895 4.350 -0.001 0.000 0.291 83 T C -0.656 174.002 174.700 -0.070 0.000 0.998 83 T CA -0.395 61.663 62.100 -0.070 0.000 0.967 83 T CB 1.321 70.166 68.868 -0.038 0.000 0.954 83 T HN 1.007 nan 8.240 nan 0.000 0.441 84 V N 1.831 121.690 119.914 -0.091 0.000 2.448 84 V HA 0.718 4.838 4.120 -0.001 0.000 0.295 84 V C -0.523 175.554 176.094 -0.028 0.000 1.025 84 V CA -0.877 61.382 62.300 -0.069 0.000 0.859 84 V CB 1.221 32.967 31.823 -0.128 0.000 0.988 84 V HN 0.745 nan 8.190 nan 0.000 0.431 85 N N 3.065 121.760 118.700 -0.009 0.000 2.671 85 N HA 0.800 5.540 4.740 -0.001 0.000 0.303 85 N C 1.332 176.846 175.510 0.007 0.000 1.277 85 N CA -0.232 52.817 53.050 -0.002 0.000 0.933 85 N CB 1.363 39.850 38.487 -0.000 0.000 1.190 85 N HN 0.805 nan 8.380 nan 0.000 0.600 86 A N -0.302 122.521 122.820 0.004 0.000 1.877 86 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 86 A C 0.465 178.053 177.584 0.007 0.000 1.186 86 A CA 1.460 53.499 52.037 0.004 0.000 0.620 86 A CB -0.929 18.072 19.000 0.001 0.000 0.822 86 A HN 0.823 nan 8.150 nan 0.000 0.443 87 D N -0.648 119.757 120.400 0.008 0.000 2.371 87 D HA 0.171 4.810 4.640 -0.001 0.000 0.242 87 D C 0.211 176.520 176.300 0.015 0.000 1.218 87 D CA 0.143 54.149 54.000 0.011 0.000 0.945 87 D CB 0.452 41.259 40.800 0.011 0.000 1.137 87 D HN -0.010 nan 8.370 nan 0.000 0.464 88 S N -0.887 114.823 115.700 0.017 0.000 2.851 88 S HA 0.030 4.499 4.470 -0.001 0.000 0.227 88 S C 0.540 175.157 174.600 0.028 0.000 0.958 88 S CA -0.276 57.936 58.200 0.020 0.000 0.990 88 S CB -0.892 62.319 63.200 0.018 0.000 0.790 88 S HN 0.580 nan 8.310 nan 0.000 0.509 89 S N 1.188 116.905 115.700 0.027 0.000 2.523 89 S HA 0.517 4.986 4.470 -0.001 0.000 0.275 89 S C -0.326 174.295 174.600 0.036 0.000 1.281 89 S CA -0.569 57.653 58.200 0.037 0.000 1.050 89 S CB 0.975 64.192 63.200 0.028 0.000 0.937 89 S HN 0.031 nan 8.310 nan 0.000 0.492 90 V N 4.770 124.727 119.914 0.072 0.000 2.525 90 V HA 0.448 4.567 4.120 -0.001 0.000 0.299 90 V C -0.850 175.303 176.094 0.098 0.000 1.034 90 V CA -0.738 61.610 62.300 0.080 0.000 0.863 90 V CB 1.790 33.672 31.823 0.099 0.000 0.999 90 V HN 0.976 nan 8.190 nan 0.000 0.423 91 Q N 4.887 124.706 119.800 0.032 0.000 2.348 91 Q HA 0.581 4.920 4.340 -0.001 0.000 0.265 91 Q C -1.196 174.800 176.000 -0.006 0.000 0.998 91 Q CA -0.859 54.942 55.803 -0.004 0.000 0.831 91 Q CB 2.628 31.361 28.738 -0.008 0.000 1.251 91 Q HN 0.563 nan 8.270 nan 0.000 0.456 92 L N 4.311 125.517 121.223 -0.028 0.000 2.265 92 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 92 L C -1.361 175.557 176.870 0.081 0.000 1.033 92 L CA -0.381 54.435 54.840 -0.039 0.000 0.814 92 L CB 0.731 42.661 42.059 -0.215 0.000 1.203 92 L HN 0.641 nan 8.230 nan 0.000 0.423 93 L N 6.143 127.412 121.223 0.076 0.000 2.353 93 L HA 0.747 5.086 4.340 -0.001 0.000 0.270 93 L C -0.110 176.834 176.870 0.122 0.000 1.003 93 L CA -0.488 54.422 54.840 0.116 0.000 0.862 93 L CB 1.398 43.494 42.059 0.062 0.000 1.221 93 L HN 0.713 nan 8.230 nan 0.000 0.430 94 A N 1.779 124.715 122.820 0.193 0.000 2.312 94 A HA 0.407 4.726 4.320 -0.001 0.000 0.328 94 A C 0.876 178.541 177.584 0.135 0.000 1.158 94 A CA -0.452 51.685 52.037 0.166 0.000 0.821 94 A CB 1.373 20.515 19.000 0.238 0.000 1.170 94 A HN 0.846 nan 8.150 nan 0.000 0.490 95 E N 0.681 120.944 120.200 0.105 0.000 2.051 95 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 95 E C -0.096 176.568 176.600 0.107 0.000 0.991 95 E CA 1.097 57.551 56.400 0.090 0.000 0.799 95 E CB 0.154 29.899 29.700 0.074 0.000 0.748 95 E HN 0.649 nan 8.360 nan 0.000 0.449 96 E N -0.645 119.635 120.200 0.134 0.000 2.234 96 E HA 0.544 4.893 4.350 -0.001 0.000 0.266 96 E C -1.575 175.148 176.600 0.205 0.000 0.877 96 E CA -0.492 56.003 56.400 0.158 0.000 0.758 96 E CB 2.004 31.794 29.700 0.151 0.000 1.170 96 E HN 0.173 nan 8.360 nan 0.000 0.415 97 A N 2.200 125.160 122.820 0.234 0.000 2.427 97 A HA 0.695 5.014 4.320 -0.001 0.000 0.298 97 A C -0.823 176.961 177.584 0.334 0.000 1.036 97 A CA -0.658 51.515 52.037 0.227 0.000 0.701 97 A CB 1.100 20.150 19.000 0.083 0.000 1.250 97 A HN 0.332 nan 8.150 nan 0.000 0.412 98 V N -0.514 119.563 119.914 0.271 0.000 3.114 98 V HA 0.911 5.030 4.120 -0.001 0.000 0.308 98 V C -0.019 176.232 176.094 0.262 0.000 1.168 98 V CA -0.308 62.171 62.300 0.299 0.000 1.015 98 V CB 1.305 33.247 31.823 0.197 0.000 1.050 98 V HN 1.312 nan 8.190 nan 0.000 0.433 99 T N 0.238 114.943 114.554 0.252 0.000 2.910 99 T HA 0.510 4.859 4.350 -0.001 0.000 0.293 99 T C 1.038 175.781 174.700 0.072 0.000 1.015 99 T CA -0.461 61.709 62.100 0.116 0.000 1.094 99 T CB 1.047 69.963 68.868 0.080 0.000 0.968 99 T HN 0.700 nan 8.240 nan 0.000 0.521 100 L N 0.620 121.861 121.223 0.030 0.000 2.450 100 L HA -0.019 4.320 4.340 -0.001 0.000 0.224 100 L C 2.232 179.099 176.870 -0.005 0.000 1.149 100 L CA 0.927 55.772 54.840 0.009 0.000 0.816 100 L CB -0.616 41.447 42.059 0.007 0.000 0.932 100 L HN 0.789 nan 8.230 nan 0.000 0.449 101 D N 0.030 120.432 120.400 0.003 0.000 2.310 101 D HA -0.161 4.478 4.640 -0.001 0.000 0.212 101 D C 2.113 178.418 176.300 0.007 0.000 0.965 101 D CA 0.979 54.981 54.000 0.003 0.000 0.879 101 D CB 0.172 40.977 40.800 0.008 0.000 0.921 101 D HN 0.292 nan 8.370 nan 0.000 0.510 102 M N -0.654 118.955 119.600 0.016 0.000 2.492 102 M HA 0.161 4.641 4.480 -0.001 0.000 0.255 102 M C -0.005 176.292 176.300 -0.005 0.000 1.139 102 M CA 0.130 55.440 55.300 0.016 0.000 1.096 102 M CB 0.647 33.273 32.600 0.044 0.000 1.360 102 M HN -0.107 nan 8.290 nan 0.000 0.480 103 L N 0.119 121.326 121.223 -0.026 0.000 2.343 103 L HA 0.341 4.681 4.340 -0.001 0.000 0.275 103 L C -0.506 176.335 176.870 -0.049 0.000 1.056 103 L CA -0.646 54.160 54.840 -0.056 0.000 0.804 103 L CB 1.058 43.049 42.059 -0.113 0.000 1.203 103 L HN -0.107 nan 8.230 nan 0.000 0.440 104 D N 0.812 121.183 120.400 -0.049 0.000 2.233 104 D HA 0.242 4.882 4.640 -0.001 0.000 0.240 104 D C 0.599 176.870 176.300 -0.047 0.000 1.074 104 D CA -0.307 53.670 54.000 -0.039 0.000 0.838 104 D CB 1.554 42.337 40.800 -0.029 0.000 1.124 104 D HN 0.402 nan 8.370 nan 0.000 0.475 105 L N 3.375 124.574 121.223 -0.040 0.000 2.044 105 L HA 0.079 4.418 4.340 -0.001 0.000 0.205 105 L C 2.127 178.979 176.870 -0.031 0.000 1.075 105 L CA 1.370 56.186 54.840 -0.039 0.000 0.747 105 L CB -0.354 41.688 42.059 -0.029 0.000 0.903 105 L HN 0.700 nan 8.230 nan 0.000 0.435 106 G N -0.708 108.077 108.800 -0.024 0.000 2.469 106 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.220 106 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.220 106 G C 1.603 176.492 174.900 -0.019 0.000 1.136 106 G CA 0.889 45.978 45.100 -0.018 0.000 0.759 106 G HN 0.553 nan 8.290 nan 0.000 0.562 107 A N 0.966 123.772 122.820 -0.024 0.000 1.897 107 A HA 0.388 4.707 4.320 -0.001 0.000 0.215 107 A C 2.814 180.382 177.584 -0.027 0.000 1.181 107 A CA 2.079 54.102 52.037 -0.023 0.000 0.620 107 A CB -0.739 18.246 19.000 -0.025 0.000 0.821 107 A HN 0.776 nan 8.150 nan 0.000 0.443 108 A N -0.359 122.437 122.820 -0.040 0.000 1.930 108 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 108 A C 2.122 179.689 177.584 -0.028 0.000 1.175 108 A CA 1.757 53.767 52.037 -0.045 0.000 0.627 108 A CB -0.383 18.571 19.000 -0.076 0.000 0.815 108 A HN 0.502 nan 8.150 nan 0.000 0.443 109 K N -0.473 119.913 120.400 -0.024 0.000 2.057 109 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 109 K C 2.280 178.875 176.600 -0.010 0.000 1.050 109 K CA 1.045 57.324 56.287 -0.014 0.000 0.935 109 K CB -0.263 32.229 32.500 -0.013 0.000 0.715 109 K HN 0.438 nan 8.250 nan 0.000 0.439 110 A N 1.609 124.422 122.820 -0.011 0.000 1.930 110 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 110 A C 1.692 179.273 177.584 -0.006 0.000 1.175 110 A CA 1.506 53.539 52.037 -0.007 0.000 0.627 110 A CB -0.394 18.601 19.000 -0.008 0.000 0.815 110 A HN 0.233 nan 8.150 nan 0.000 0.443 111 N N -0.210 118.485 118.700 -0.008 0.000 2.381 111 N HA -0.020 4.719 4.740 -0.001 0.000 0.182 111 N C 1.514 177.024 175.510 -0.000 0.000 1.025 111 N CA 0.573 53.620 53.050 -0.005 0.000 0.888 111 N CB -0.333 38.148 38.487 -0.009 0.000 0.965 111 N HN 0.518 nan 8.380 nan 0.000 0.438 112 L N 0.774 121.996 121.223 -0.001 0.000 2.023 112 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 112 L C 2.024 178.897 176.870 0.005 0.000 1.073 112 L CA 1.226 56.068 54.840 0.004 0.000 0.745 112 L CB -0.132 41.929 42.059 0.003 0.000 0.900 112 L HN 0.183 nan 8.230 nan 0.000 0.435 113 E N -0.221 119.981 120.200 0.003 0.000 2.150 113 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 113 E C 2.090 178.692 176.600 0.004 0.000 0.985 113 E CA 0.882 57.284 56.400 0.003 0.000 0.814 113 E CB 0.174 29.875 29.700 0.002 0.000 0.752 113 E HN 0.427 nan 8.360 nan 0.000 0.466 114 K N 0.119 120.520 120.400 0.003 0.000 2.057 114 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 114 K C 2.060 178.663 176.600 0.006 0.000 1.049 114 K CA 1.139 57.429 56.287 0.004 0.000 0.931 114 K CB -0.041 32.461 32.500 0.003 0.000 0.714 114 K HN 0.014 nan 8.250 nan 0.000 0.440 115 A N 0.993 123.817 122.820 0.008 0.000 1.970 115 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 115 A C 1.915 179.505 177.584 0.010 0.000 1.170 115 A CA 0.829 52.872 52.037 0.010 0.000 0.645 115 A CB -0.200 18.808 19.000 0.013 0.000 0.816 115 A HN 0.259 nan 8.150 nan 0.000 0.447 116 Q N -0.623 119.182 119.800 0.009 0.000 2.224 116 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 116 Q C 2.287 178.292 176.000 0.007 0.000 0.970 116 Q CA 1.446 57.254 55.803 0.008 0.000 0.865 116 Q CB -0.136 28.606 28.738 0.007 0.000 0.922 116 Q HN 0.660 nan 8.270 nan 0.000 0.445 117 S N 0.370 116.073 115.700 0.006 0.000 2.395 117 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 117 S C 1.539 176.143 174.600 0.006 0.000 1.027 117 S CA 0.936 59.139 58.200 0.005 0.000 0.965 117 S CB 0.111 63.314 63.200 0.005 0.000 0.812 117 S HN 0.269 nan 8.310 nan 0.000 0.482 118 E N 0.600 120.804 120.200 0.007 0.000 2.274 118 E HA 0.036 4.386 4.350 -0.001 0.000 0.194 118 E C 1.782 178.387 176.600 0.008 0.000 0.996 118 E CA 0.492 56.896 56.400 0.007 0.000 0.840 118 E CB -0.183 29.522 29.700 0.008 0.000 0.772 118 E HN 0.410 nan 8.360 nan 0.000 0.491 119 L N 0.047 121.275 121.223 0.008 0.000 2.083 119 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 119 L C 1.243 178.117 176.870 0.007 0.000 1.083 119 L CA 1.600 56.445 54.840 0.009 0.000 0.752 119 L CB 0.048 42.112 42.059 0.009 0.000 0.899 119 L HN 0.116 nan 8.230 nan 0.000 0.433 120 L N -0.927 120.300 121.223 0.007 0.000 2.688 120 L HA 0.309 4.648 4.340 -0.001 0.000 0.234 120 L C 1.441 178.314 176.870 0.005 0.000 1.192 120 L CA 0.391 55.235 54.840 0.006 0.000 0.984 120 L CB -0.419 41.644 42.059 0.005 0.000 1.232 120 L HN 0.356 nan 8.230 nan 0.000 0.465 121 G N -0.859 107.944 108.800 0.006 0.000 2.535 121 G HA2 0.267 4.227 3.960 -0.001 0.000 0.191 121 G HA3 0.267 4.227 3.960 -0.001 0.000 0.191 121 G C 0.527 175.430 174.900 0.005 0.000 1.242 121 G CA 0.452 45.555 45.100 0.005 0.000 0.797 121 G HN 0.257 nan 8.290 nan 0.000 0.863 122 A N 0.779 123.602 122.820 0.006 0.000 2.488 122 A HA 0.599 4.918 4.320 -0.001 0.000 0.249 122 A C 0.855 178.443 177.584 0.006 0.000 1.083 122 A CA 0.754 52.794 52.037 0.006 0.000 0.768 122 A CB 0.519 19.523 19.000 0.007 0.000 1.017 122 A HN 1.167 nan 8.150 nan 0.000 0.496 123 A N 2.531 125.354 122.820 0.006 0.000 2.793 123 A HA 0.542 4.861 4.320 -0.001 0.000 0.301 123 A C -0.212 177.375 177.584 0.006 0.000 1.172 123 A CA 0.074 52.114 52.037 0.005 0.000 0.973 123 A CB -0.230 18.773 19.000 0.005 0.000 1.164 123 A HN 0.821 nan 8.150 nan 0.000 0.542 124 D N -1.172 119.231 120.400 0.006 0.000 2.990 124 D HA 0.218 4.858 4.640 -0.001 0.000 0.227 124 D C 0.758 177.063 176.300 0.007 0.000 1.249 124 D CA -0.417 53.587 54.000 0.006 0.000 0.891 124 D CB 1.342 42.146 40.800 0.006 0.000 1.647 124 D HN 0.125 nan 8.370 nan 0.000 0.530 125 E N 2.454 122.658 120.200 0.007 0.000 2.038 125 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 125 E C 1.579 178.184 176.600 0.009 0.000 1.000 125 E CA 1.600 58.005 56.400 0.007 0.000 0.803 125 E CB 0.040 29.744 29.700 0.007 0.000 0.750 125 E HN 0.519 nan 8.360 nan 0.000 0.448 126 A N -0.037 122.788 122.820 0.009 0.000 1.969 126 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 126 A C 2.295 179.886 177.584 0.010 0.000 1.169 126 A CA 1.841 53.884 52.037 0.010 0.000 0.635 126 A CB -0.625 18.380 19.000 0.009 0.000 0.810 126 A HN 0.355 nan 8.150 nan 0.000 0.445 127 T N -0.486 114.074 114.554 0.010 0.000 2.904 127 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 127 T C 1.997 176.704 174.700 0.011 0.000 1.059 127 T CA 1.231 63.337 62.100 0.010 0.000 1.137 127 T CB -0.165 68.708 68.868 0.009 0.000 0.879 127 T HN 0.508 nan 8.240 nan 0.000 0.467 128 R N 1.293 121.799 120.500 0.010 0.000 2.073 128 R HA 0.041 4.380 4.340 -0.001 0.000 0.234 128 R C 2.869 179.176 176.300 0.012 0.000 1.134 128 R CA 1.390 57.496 56.100 0.010 0.000 0.952 128 R CB -0.526 29.779 30.300 0.009 0.000 0.850 128 R HN 0.374 nan 8.270 nan 0.000 0.433 129 A N 1.278 124.105 122.820 0.013 0.000 1.933 129 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 129 A C 1.853 179.447 177.584 0.017 0.000 1.175 129 A CA 1.428 53.474 52.037 0.014 0.000 0.628 129 A CB -0.354 18.654 19.000 0.014 0.000 0.814 129 A HN 0.339 nan 8.150 nan 0.000 0.444 130 E N -0.351 119.859 120.200 0.016 0.000 2.204 130 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 130 E C 1.708 178.320 176.600 0.019 0.000 0.990 130 E CA 0.894 57.304 56.400 0.018 0.000 0.821 130 E CB -0.156 29.554 29.700 0.016 0.000 0.750 130 E HN 0.603 nan 8.360 nan 0.000 0.477 131 I N 0.843 121.423 120.570 0.017 0.000 2.235 131 I HA -0.186 3.984 4.170 -0.001 0.000 0.241 131 I C 2.293 178.422 176.117 0.019 0.000 1.085 131 I CA 1.217 62.527 61.300 0.017 0.000 1.378 131 I CB -1.304 36.704 38.000 0.014 0.000 1.076 131 I HN 0.118 nan 8.210 nan 0.000 0.415 132 Q N 0.728 120.539 119.800 0.019 0.000 2.096 132 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 132 Q C 2.401 178.417 176.000 0.026 0.000 0.982 132 Q CA 1.512 57.327 55.803 0.020 0.000 0.850 132 Q CB -0.151 28.597 28.738 0.018 0.000 0.901 132 Q HN 0.489 nan 8.270 nan 0.000 0.422 133 I N 0.104 120.690 120.570 0.027 0.000 2.208 133 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 133 I C 2.563 178.704 176.117 0.041 0.000 1.097 133 I CA 1.165 62.485 61.300 0.034 0.000 1.363 133 I CB -0.213 37.806 38.000 0.032 0.000 1.051 133 I HN 0.110 nan 8.210 nan 0.000 0.413 134 R N 0.981 121.502 120.500 0.035 0.000 2.115 134 R HA -0.087 4.253 4.340 -0.001 0.000 0.230 134 R C 2.263 178.584 176.300 0.037 0.000 1.111 134 R CA 1.198 57.320 56.100 0.037 0.000 0.976 134 R CB -0.106 30.210 30.300 0.028 0.000 0.870 134 R HN 0.298 nan 8.270 nan 0.000 0.445 135 I N 0.392 120.981 120.570 0.032 0.000 2.202 135 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 135 I C 2.500 178.641 176.117 0.040 0.000 1.091 135 I CA 1.477 62.795 61.300 0.030 0.000 1.368 135 I CB -0.424 37.590 38.000 0.024 0.000 1.058 135 I HN 0.325 nan 8.210 nan 0.000 0.410 136 E N 1.524 121.750 120.200 0.044 0.000 2.097 136 E HA -0.289 4.061 4.350 -0.001 0.000 0.196 136 E C 2.211 178.860 176.600 0.083 0.000 1.000 136 E CA 1.583 58.016 56.400 0.054 0.000 0.804 136 E CB -0.019 29.708 29.700 0.045 0.000 0.740 136 E HN 0.505 nan 8.360 nan 0.000 0.454 137 A N 1.319 124.193 122.820 0.090 0.000 1.873 137 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 137 A C 1.999 179.662 177.584 0.132 0.000 1.186 137 A CA 1.435 53.556 52.037 0.139 0.000 0.616 137 A CB -0.554 18.518 19.000 0.121 0.000 0.823 137 A HN 0.272 nan 8.150 nan 0.000 0.442 138 N N -0.267 118.474 118.700 0.067 0.000 2.223 138 N HA -0.143 4.596 4.740 -0.001 0.000 0.185 138 N C 1.673 177.205 175.510 0.035 0.000 1.016 138 N CA 1.331 54.397 53.050 0.028 0.000 0.863 138 N CB -0.309 38.186 38.487 0.013 0.000 0.983 138 N HN 0.691 nan 8.380 nan 0.000 0.429 139 E N 0.717 120.951 120.200 0.056 0.000 2.038 139 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 139 E C 1.861 178.514 176.600 0.088 0.000 1.000 139 E CA 1.339 57.773 56.400 0.057 0.000 0.803 139 E CB -0.015 29.718 29.700 0.054 0.000 0.750 139 E HN 0.347 nan 8.360 nan 0.000 0.448 140 A N 0.514 123.425 122.820 0.152 0.000 1.930 140 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 140 A C 2.144 179.922 177.584 0.324 0.000 1.175 140 A CA 0.905 53.097 52.037 0.258 0.000 0.627 140 A CB -0.588 18.605 19.000 0.322 0.000 0.815 140 A HN 0.204 nan 8.150 nan 0.000 0.443 141 L N -0.584 120.711 121.223 0.120 0.000 1.990 141 L HA -0.212 4.127 4.340 -0.001 0.000 0.213 141 L C 2.550 179.353 176.870 -0.112 0.000 1.072 141 L CA 1.502 56.174 54.840 -0.281 0.000 0.755 141 L CB -0.600 41.252 42.059 -0.344 0.000 0.889 141 L HN 0.248 nan 8.230 nan 0.000 0.432 142 V N -0.469 119.422 119.914 -0.037 0.000 2.407 142 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 142 V C 2.604 178.706 176.094 0.013 0.000 1.055 142 V CA 1.521 63.811 62.300 -0.017 0.000 1.049 142 V CB -0.567 31.253 31.823 -0.005 0.000 0.662 142 V HN 0.394 nan 8.190 nan 0.000 0.455 143 K N 0.265 120.694 120.400 0.048 0.000 2.057 143 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 143 K C 2.167 178.810 176.600 0.070 0.000 1.049 143 K CA 1.690 58.014 56.287 0.061 0.000 0.931 143 K CB -0.305 32.244 32.500 0.083 0.000 0.714 143 K HN 0.462 nan 8.250 nan 0.000 0.440 144 A N 0.858 123.742 122.820 0.106 0.000 1.929 144 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 144 A C 1.413 179.022 177.584 0.041 0.000 1.176 144 A CA 0.550 52.655 52.037 0.113 0.000 0.628 144 A CB -0.097 19.050 19.000 0.244 0.000 0.816 144 A HN 0.173 nan 8.150 nan 0.000 0.444 145 L N 0.000 121.222 121.223 -0.001 0.000 2.949 145 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 145 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 145 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502