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 3qhd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSXXXXXX XXADSRALLR 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.119 0.000 1.302 2 D N 1.423 121.723 120.400 -0.166 0.000 2.767 2 D HA 0.600 5.240 4.640 0.000 0.000 0.241 2 D C -1.279 174.980 176.300 -0.070 0.000 1.187 2 D CA -0.037 53.930 54.000 -0.054 0.000 0.999 2 D CB -0.982 39.795 40.800 -0.037 0.000 1.042 2 D HN 0.340 nan 8.370 nan 0.000 0.510 3 F N 1.746 121.749 119.950 0.088 0.000 2.418 3 F HA 0.427 4.955 4.527 0.001 0.000 0.341 3 F C 1.281 177.128 175.800 0.078 0.000 1.120 3 F CA -0.095 57.955 58.000 0.084 0.000 1.232 3 F CB 0.774 39.804 39.000 0.050 0.000 1.175 3 F HN -0.104 nan 8.300 nan 0.000 0.569 4 R N 3.269 123.916 120.500 0.244 0.000 2.698 4 R HA 0.569 4.910 4.340 0.000 0.000 0.275 4 R C -1.005 175.333 176.300 0.064 0.000 1.001 4 R CA -0.854 55.309 56.100 0.105 0.000 0.896 4 R CB 2.131 32.420 30.300 -0.018 0.000 1.218 4 R HN 0.780 nan 8.270 nan 0.000 0.462 5 I N -1.958 118.631 120.570 0.033 0.000 2.525 5 I HA 0.884 5.054 4.170 0.000 0.000 0.301 5 I C -0.025 176.085 176.117 -0.011 0.000 0.992 5 I CA -0.810 60.498 61.300 0.014 0.000 1.162 5 I CB 2.399 40.410 38.000 0.019 0.000 1.332 5 I HN 0.546 nan 8.210 nan 0.000 0.458 6 G N 3.856 112.649 108.800 -0.012 0.000 2.574 6 G HA2 0.650 4.610 3.960 0.000 0.000 0.299 6 G HA3 0.650 4.610 3.960 0.000 0.000 0.299 6 G C -1.632 173.274 174.900 0.010 0.000 1.298 6 G CA -0.621 44.474 45.100 -0.008 0.000 0.952 6 G HN 0.855 nan 8.290 nan 0.000 0.477 7 Q N -0.705 119.110 119.800 0.026 0.000 2.421 7 Q HA 0.789 5.130 4.340 0.000 0.000 0.280 7 Q C -0.484 175.556 176.000 0.067 0.000 1.085 7 Q CA -0.926 54.902 55.803 0.042 0.000 0.807 7 Q CB 2.066 30.828 28.738 0.040 0.000 1.405 7 Q HN 1.045 nan 8.270 nan 0.000 0.419 8 G N 0.381 109.233 108.800 0.087 0.000 2.667 8 G HA2 0.573 4.533 3.960 0.000 0.000 0.298 8 G HA3 0.573 4.533 3.960 0.000 0.000 0.298 8 G C -2.363 172.646 174.900 0.182 0.000 1.377 8 G CA -0.819 44.355 45.100 0.123 0.000 0.964 8 G HN 0.603 nan 8.290 nan 0.000 0.493 9 Y N 0.969 121.303 120.300 0.057 0.000 2.457 9 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 9 Y C -1.557 174.387 175.900 0.073 0.000 0.994 9 Y CA -0.756 57.378 58.100 0.057 0.000 1.031 9 Y CB 2.729 41.215 38.460 0.044 0.000 1.246 9 Y HN 0.645 nan 8.280 nan 0.000 0.449 10 D N 3.100 123.120 120.400 -0.633 0.000 2.609 10 D HA 0.586 5.226 4.640 0.000 0.000 0.239 10 D C -2.034 173.855 176.300 -0.685 0.000 1.229 10 D CA -0.255 53.433 54.000 -0.520 0.000 0.808 10 D CB 2.644 43.414 40.800 -0.050 0.000 1.448 10 D HN 0.524 nan 8.370 nan 0.000 0.433 11 V N 2.695 122.333 119.914 -0.461 0.000 2.969 11 V HA 0.538 4.658 4.120 0.000 0.000 0.304 11 V C -1.820 174.080 176.094 -0.322 0.000 1.192 11 V CA -0.316 61.826 62.300 -0.264 0.000 0.962 11 V CB 2.042 33.776 31.823 -0.149 0.000 1.045 11 V HN 0.723 nan 8.190 nan 0.000 0.428 12 H N 3.851 122.908 119.070 -0.022 0.000 2.895 12 H HA 0.451 5.007 4.556 0.000 0.000 0.373 12 H C -0.963 174.370 175.328 0.008 0.000 1.174 12 H CA -0.692 55.355 56.048 -0.002 0.000 1.144 12 H CB 2.353 32.116 29.762 0.003 0.000 1.793 12 H HN 0.670 nan 8.280 nan 0.000 0.551 13 Q N 1.320 121.188 119.800 0.114 0.000 2.392 13 Q HA 0.126 4.467 4.340 0.000 0.000 0.262 13 Q C -0.528 175.529 176.000 0.095 0.000 1.003 13 Q CA -0.332 55.516 55.803 0.076 0.000 0.888 13 Q CB 1.336 30.098 28.738 0.040 0.000 1.260 13 Q HN 0.165 nan 8.270 nan 0.000 0.435 14 L N 3.226 124.505 121.223 0.093 0.000 2.295 14 L HA 0.602 4.942 4.340 0.000 0.000 0.281 14 L C -1.006 175.914 176.870 0.083 0.000 1.018 14 L CA -0.038 54.863 54.840 0.102 0.000 0.841 14 L CB 0.784 42.923 42.059 0.134 0.000 1.218 14 L HN 0.523 nan 8.230 nan 0.000 0.424 15 V N 4.759 124.710 119.914 0.061 0.000 3.078 15 V HA 0.818 4.938 4.120 0.000 0.000 0.311 15 V C -2.631 173.472 176.094 0.014 0.000 1.138 15 V CA -2.469 59.851 62.300 0.034 0.000 1.007 15 V CB 2.183 34.022 31.823 0.027 0.000 1.045 15 V HN 0.466 nan 8.190 nan 0.000 0.432 16 P HA 0.446 nan 4.420 nan 0.000 0.269 16 P C 0.871 178.164 177.300 -0.013 0.000 1.209 16 P CA 1.964 65.049 63.100 -0.025 0.000 0.776 16 P CB 1.109 32.789 31.700 -0.032 0.000 0.876 17 G N 0.897 109.687 108.800 -0.016 0.000 2.211 17 G HA2 -0.134 3.827 3.960 0.000 0.000 0.201 17 G HA3 -0.134 3.827 3.960 0.000 0.000 0.201 17 G C 0.054 174.950 174.900 -0.007 0.000 0.997 17 G CA -0.510 44.584 45.100 -0.011 0.000 0.652 17 G HN 0.498 nan 8.290 nan 0.000 0.500 18 R N 0.513 121.010 120.500 -0.004 0.000 2.807 18 R HA 0.597 4.937 4.340 0.000 0.000 0.276 18 R C -2.767 173.532 176.300 -0.003 0.000 0.979 18 R CA -1.809 54.288 56.100 -0.004 0.000 0.928 18 R CB 1.853 32.152 30.300 -0.002 0.000 1.191 18 R HN 0.144 nan 8.270 nan 0.000 0.471 19 P HA 0.139 nan 4.420 nan 0.000 0.274 19 P C -0.510 176.782 177.300 -0.013 0.000 1.231 19 P CA -0.643 62.450 63.100 -0.011 0.000 0.790 19 P CB 0.750 32.437 31.700 -0.022 0.000 0.951 20 L N 3.891 125.113 121.223 -0.001 0.000 2.268 20 L HA 0.365 4.706 4.340 0.000 0.000 0.289 20 L C -0.504 176.326 176.870 -0.067 0.000 1.064 20 L CA -0.057 54.773 54.840 -0.017 0.000 0.824 20 L CB -0.747 41.328 42.059 0.026 0.000 1.202 20 L HN 0.214 nan 8.230 nan 0.000 0.433 21 I N 6.725 127.241 120.570 -0.089 0.000 2.410 21 I HA 0.434 4.604 4.170 0.000 0.000 0.286 21 I C -0.673 175.367 176.117 -0.128 0.000 1.009 21 I CA -0.352 60.883 61.300 -0.108 0.000 1.111 21 I CB 1.444 39.382 38.000 -0.102 0.000 1.262 21 I HN 0.453 nan 8.210 nan 0.000 0.443 22 I N 4.766 125.264 120.570 -0.121 0.000 2.534 22 I HA 0.394 4.564 4.170 0.000 0.000 0.288 22 I C 0.790 176.852 176.117 -0.092 0.000 1.077 22 I CA -0.617 60.615 61.300 -0.114 0.000 1.051 22 I CB 2.065 40.005 38.000 -0.100 0.000 1.234 22 I HN 0.817 nan 8.210 nan 0.000 0.425 23 G N 4.100 112.847 108.800 -0.088 0.000 2.305 23 G HA2 -0.108 3.852 3.960 0.000 0.000 0.287 23 G HA3 -0.108 3.852 3.960 0.000 0.000 0.287 23 G C 1.020 175.885 174.900 -0.057 0.000 1.036 23 G CA 0.735 45.798 45.100 -0.063 0.000 0.887 23 G HN 1.637 nan 8.290 nan 0.000 0.505 24 G N -3.242 105.515 108.800 -0.072 0.000 2.184 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.264 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.264 24 G C 0.422 175.286 174.900 -0.059 0.000 0.975 24 G CA 0.679 45.742 45.100 -0.061 0.000 0.642 24 G HN 1.710 nan 8.290 nan 0.000 0.536 25 V N 1.768 121.640 119.914 -0.070 0.000 2.370 25 V HA 0.516 4.636 4.120 0.000 0.000 0.279 25 V C 0.690 176.713 176.094 -0.119 0.000 1.029 25 V CA -0.121 62.130 62.300 -0.082 0.000 0.870 25 V CB 1.576 33.353 31.823 -0.078 0.000 0.984 25 V HN 0.254 nan 8.190 nan 0.000 0.451 26 T N 7.131 121.624 114.554 -0.102 0.000 2.752 26 T HA 0.484 4.835 4.350 0.000 0.000 0.295 26 T C -0.059 174.546 174.700 -0.159 0.000 0.923 26 T CA 0.324 62.362 62.100 -0.104 0.000 1.112 26 T CB -0.127 68.703 68.868 -0.063 0.000 0.884 26 T HN 0.377 nan 8.240 nan 0.000 0.525 27 I N 6.515 126.972 120.570 -0.187 0.000 2.404 27 I HA 0.322 4.493 4.170 0.000 0.000 0.293 27 I C -1.962 174.106 176.117 -0.082 0.000 0.992 27 I CA -2.833 58.305 61.300 -0.269 0.000 1.149 27 I CB 1.957 39.731 38.000 -0.376 0.000 1.315 27 I HN 0.351 nan 8.210 nan 0.000 0.446 28 P HA 0.140 nan 4.420 nan 0.000 0.271 28 P C -1.374 176.034 177.300 0.179 0.000 1.226 28 P CA 0.264 63.401 63.100 0.061 0.000 0.765 28 P CB 0.444 32.181 31.700 0.062 0.000 0.835 29 Y N 1.041 121.328 120.300 -0.023 0.000 2.583 29 Y HA 0.085 4.635 4.550 -0.000 0.000 0.330 29 Y C 0.592 176.485 175.900 -0.012 0.000 1.185 29 Y CA -0.799 57.293 58.100 -0.013 0.000 1.107 29 Y CB 1.136 39.585 38.460 -0.018 0.000 1.344 29 Y HN 0.242 nan 8.280 nan 0.000 0.463 30 E N 1.889 121.774 120.200 -0.525 0.000 2.409 30 E HA 0.055 4.406 4.350 0.000 0.000 0.198 30 E C -0.158 176.287 176.600 -0.259 0.000 1.024 30 E CA 0.932 57.122 56.400 -0.350 0.000 0.861 30 E CB 0.160 29.638 29.700 -0.370 0.000 0.788 30 E HN 0.353 nan 8.360 nan 0.000 0.521 31 R N -1.056 119.286 120.500 -0.263 0.000 2.867 31 R HA 0.739 5.079 4.340 0.000 0.000 0.268 31 R C -0.233 176.136 176.300 0.115 0.000 1.014 31 R CA -0.636 55.440 56.100 -0.040 0.000 0.946 31 R CB 2.143 32.431 30.300 -0.021 0.000 1.208 31 R HN 0.093 nan 8.270 nan 0.000 0.477 32 G N 0.480 109.326 108.800 0.078 0.000 2.694 32 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 32 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 32 G C -1.339 173.586 174.900 0.042 0.000 1.386 32 G CA -0.864 44.272 45.100 0.060 0.000 0.872 32 G HN 0.257 nan 8.290 nan 0.000 0.475 33 L N 0.155 121.380 121.223 0.004 0.000 2.326 33 L HA 0.618 4.958 4.340 0.000 0.000 0.278 33 L C 0.687 177.547 176.870 -0.016 0.000 1.092 33 L CA -0.660 54.176 54.840 -0.007 0.000 0.810 33 L CB 1.134 43.145 42.059 -0.080 0.000 1.153 33 L HN 0.575 nan 8.230 nan 0.000 0.439 34 L N 2.296 123.549 121.223 0.049 0.000 2.275 34 L HA 1.002 5.343 4.340 0.000 0.000 0.288 34 L C 0.511 177.469 176.870 0.146 0.000 1.046 34 L CA 0.085 54.966 54.840 0.068 0.000 0.805 34 L CB 0.613 42.715 42.059 0.073 0.000 1.193 34 L HN 0.856 nan 8.230 nan 0.000 0.426 35 G N -1.268 107.589 108.800 0.095 0.000 2.340 35 G HA2 0.543 4.503 3.960 0.000 0.000 0.299 35 G HA3 0.543 4.503 3.960 0.000 0.000 0.299 35 G C 0.387 175.341 174.900 0.090 0.000 1.291 35 G CA 0.677 45.870 45.100 0.155 0.000 0.841 35 G HN 1.890 nan 8.290 nan 0.000 0.500 36 H N -2.135 117.004 119.070 0.116 0.000 2.321 36 H HA 0.465 5.021 4.556 0.000 0.000 0.300 36 H C 2.528 177.886 175.328 0.050 0.000 1.087 36 H CA 3.585 59.678 56.048 0.076 0.000 1.319 36 H CB -0.392 29.416 29.762 0.078 0.000 1.379 36 H HN 1.325 nan 8.280 nan 0.000 0.501 37 S N 0.271 116.003 115.700 0.053 0.000 3.128 37 S HA 0.219 4.690 4.470 0.000 0.000 0.171 37 S C 1.725 176.320 174.600 -0.008 0.000 0.707 37 S CA 0.762 58.976 58.200 0.024 0.000 0.851 37 S CB 0.051 63.269 63.200 0.030 0.000 0.872 37 S HN 0.594 nan 8.310 nan 0.000 0.724 38 D N 0.161 120.548 120.400 -0.022 0.000 2.305 38 D HA 0.462 5.102 4.640 0.000 0.000 0.206 38 D C 0.831 177.036 176.300 -0.158 0.000 0.974 38 D CA 1.076 55.030 54.000 -0.076 0.000 0.871 38 D CB -0.120 40.634 40.800 -0.078 0.000 0.947 38 D HN 1.192 nan 8.370 nan 0.000 0.516 39 A N 0.408 123.117 122.820 -0.185 0.000 2.869 39 A HA -0.205 4.115 4.320 0.000 0.000 0.280 39 A C 0.266 177.463 177.584 -0.645 0.000 1.458 39 A CA 0.747 52.492 52.037 -0.487 0.000 0.776 39 A CB -2.399 16.320 19.000 -0.468 0.000 1.028 39 A HN 0.400 nan 8.150 nan 0.000 0.547 40 D N 0.280 120.299 120.400 -0.635 0.000 2.435 40 D HA 0.304 4.944 4.640 0.000 0.000 0.230 40 D C 1.229 177.159 176.300 -0.618 0.000 1.215 40 D CA 0.751 54.447 54.000 -0.506 0.000 0.947 40 D CB 0.863 41.455 40.800 -0.347 0.000 1.048 40 D HN 0.464 nan 8.370 nan 0.000 0.512 41 V N 5.201 124.905 119.914 -0.350 0.000 2.469 41 V HA -0.228 3.892 4.120 0.000 0.000 0.251 41 V C 2.068 178.111 176.094 -0.086 0.000 1.064 41 V CA 1.454 63.693 62.300 -0.101 0.000 1.066 41 V CB -0.244 31.612 31.823 0.055 0.000 0.667 41 V HN 0.522 nan 8.190 nan 0.000 0.461 42 L N -0.346 120.811 121.223 -0.110 0.000 2.044 42 L HA -0.041 4.300 4.340 0.000 0.000 0.205 42 L C 2.197 179.042 176.870 -0.041 0.000 1.075 42 L CA 2.031 56.834 54.840 -0.061 0.000 0.747 42 L CB -0.608 41.415 42.059 -0.059 0.000 0.903 42 L HN 0.283 nan 8.230 nan 0.000 0.435 43 L N -1.128 120.046 121.223 -0.080 0.000 2.046 43 L HA -0.261 4.080 4.340 0.000 0.000 0.208 43 L C 2.547 179.480 176.870 0.105 0.000 1.077 43 L CA 1.632 56.462 54.840 -0.018 0.000 0.747 43 L CB -1.018 41.016 42.059 -0.041 0.000 0.896 43 L HN 0.461 nan 8.230 nan 0.000 0.432 44 H N -0.343 118.751 119.070 0.040 0.000 2.319 44 H HA -0.165 4.392 4.556 0.000 0.000 0.299 44 H C 2.390 177.761 175.328 0.071 0.000 1.092 44 H CA 0.820 56.919 56.048 0.084 0.000 1.302 44 H CB 0.017 29.855 29.762 0.127 0.000 1.373 44 H HN 0.408 nan 8.280 nan 0.000 0.497 45 A N 1.184 124.101 122.820 0.162 0.000 1.908 45 A HA -0.166 4.154 4.320 0.000 0.000 0.218 45 A C 2.421 180.051 177.584 0.076 0.000 1.181 45 A CA 1.519 53.615 52.037 0.099 0.000 0.627 45 A CB -0.735 18.292 19.000 0.045 0.000 0.818 45 A HN 0.316 nan 8.150 nan 0.000 0.445 46 I N -0.579 120.021 120.570 0.051 0.000 2.226 46 I HA -0.229 3.941 4.170 0.000 0.000 0.245 46 I C 2.616 178.726 176.117 -0.011 0.000 1.100 46 I CA 1.733 63.041 61.300 0.015 0.000 1.374 46 I CB -0.704 37.295 38.000 -0.002 0.000 1.057 46 I HN 0.260 nan 8.210 nan 0.000 0.413 47 T N -0.023 114.538 114.554 0.011 0.000 2.684 47 T HA -0.231 4.119 4.350 0.000 0.000 0.267 47 T C 1.600 176.273 174.700 -0.044 0.000 1.036 47 T CA 1.798 63.862 62.100 -0.059 0.000 1.148 47 T CB -0.339 68.587 68.868 0.096 0.000 0.863 47 T HN 0.291 nan 8.240 nan 0.000 0.436 48 D N 0.874 121.342 120.400 0.114 0.000 2.123 48 D HA -0.017 4.623 4.640 0.000 0.000 0.196 48 D C 2.310 178.670 176.300 0.100 0.000 0.992 48 D CA 1.229 55.330 54.000 0.168 0.000 0.833 48 D CB -0.454 40.445 40.800 0.164 0.000 0.954 48 D HN 0.380 nan 8.370 nan 0.000 0.455 49 A N 0.196 123.045 122.820 0.047 0.000 1.933 49 A HA -0.136 4.184 4.320 0.000 0.000 0.218 49 A C 2.420 179.988 177.584 -0.028 0.000 1.175 49 A CA 0.993 53.041 52.037 0.018 0.000 0.628 49 A CB -0.710 18.298 19.000 0.013 0.000 0.814 49 A HN 0.263 nan 8.150 nan 0.000 0.444 50 L N -2.137 119.030 121.223 -0.093 0.000 2.027 50 L HA -0.128 4.213 4.340 0.000 0.000 0.206 50 L C 2.449 179.225 176.870 -0.157 0.000 1.074 50 L CA 1.112 55.849 54.840 -0.172 0.000 0.745 50 L CB -0.567 41.330 42.059 -0.269 0.000 0.898 50 L HN 0.329 nan 8.230 nan 0.000 0.433 51 F N 0.450 120.346 119.950 -0.089 0.000 2.161 51 F HA -0.133 4.394 4.527 0.000 0.000 0.300 51 F C 2.449 178.193 175.800 -0.095 0.000 1.089 51 F CA 1.236 59.164 58.000 -0.120 0.000 1.282 51 F CB -1.412 37.506 39.000 -0.136 0.000 1.010 51 F HN 0.019 nan 8.300 nan 0.000 0.485 52 G N -0.732 108.137 108.800 0.115 0.000 2.402 52 G HA2 -0.139 3.822 3.960 0.000 0.000 0.216 52 G HA3 -0.139 3.822 3.960 0.000 0.000 0.216 52 G C 1.926 176.804 174.900 -0.036 0.000 1.162 52 G CA 0.798 45.924 45.100 0.043 0.000 0.777 52 G HN 0.450 nan 8.290 nan 0.000 0.539 53 A N 1.025 123.794 122.820 -0.085 0.000 1.940 53 A HA 0.276 4.596 4.320 0.000 0.000 0.219 53 A C 2.621 179.973 177.584 -0.386 0.000 1.176 53 A CA 2.160 54.091 52.037 -0.177 0.000 0.631 53 A CB -0.529 18.373 19.000 -0.164 0.000 0.814 53 A HN 0.815 nan 8.150 nan 0.000 0.446 54 A N -1.730 120.853 122.820 -0.395 0.000 2.238 54 A HA 0.490 4.810 4.320 0.000 0.000 0.208 54 A C 1.421 178.894 177.584 -0.186 0.000 1.177 54 A CA 1.108 52.788 52.037 -0.594 0.000 0.804 54 A CB -0.891 17.936 19.000 -0.288 0.000 0.823 54 A HN 2.036 nan 8.150 nan 0.000 0.482 55 A N -1.241 121.531 122.820 -0.081 0.000 2.687 55 A HA -0.151 4.169 4.320 0.000 0.000 0.299 55 A C 0.547 178.164 177.584 0.054 0.000 1.497 55 A CA 1.138 53.180 52.037 0.008 0.000 0.751 55 A CB -2.270 16.745 19.000 0.024 0.000 1.048 55 A HN 0.648 nan 8.150 nan 0.000 0.464 56 L N -0.923 120.351 121.223 0.086 0.000 2.872 56 L HA 0.475 4.816 4.340 0.000 0.000 0.245 56 L C 1.614 178.524 176.870 0.066 0.000 1.211 56 L CA 0.440 55.352 54.840 0.121 0.000 1.013 56 L CB -0.323 41.867 42.059 0.217 0.000 1.326 56 L HN 1.454 nan 8.230 nan 0.000 0.525 57 G N 1.647 110.455 108.800 0.013 0.000 2.527 57 G HA2 -0.292 3.668 3.960 0.000 0.000 0.262 57 G HA3 -0.292 3.668 3.960 0.000 0.000 0.262 57 G C -0.669 174.214 174.900 -0.028 0.000 1.153 57 G CA 0.180 45.257 45.100 -0.040 0.000 0.954 57 G HN 0.504 nan 8.290 nan 0.000 0.552 58 D N -1.679 118.666 120.400 -0.092 0.000 2.610 58 D HA 0.608 5.249 4.640 0.000 0.000 0.271 58 D C 1.276 177.504 176.300 -0.120 0.000 1.174 58 D CA -0.128 53.855 54.000 -0.028 0.000 0.949 58 D CB 0.623 41.438 40.800 0.024 0.000 1.430 58 D HN 0.913 nan 8.370 nan 0.000 0.467 59 I N 0.076 120.695 120.570 0.081 0.000 2.264 59 I HA -0.112 4.058 4.170 0.000 0.000 0.248 59 I C 1.840 177.946 176.117 -0.018 0.000 1.111 59 I CA 2.087 63.461 61.300 0.124 0.000 1.382 59 I CB -0.267 37.904 38.000 0.284 0.000 1.060 59 I HN 0.619 nan 8.210 nan 0.000 0.418 60 G N 0.069 108.858 108.800 -0.018 0.000 2.448 60 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 60 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 60 G C 1.726 176.565 174.900 -0.102 0.000 1.135 60 G CA 0.206 45.289 45.100 -0.028 0.000 0.784 60 G HN 0.342 nan 8.290 nan 0.000 0.543 61 R N -0.748 119.645 120.500 -0.179 0.000 2.115 61 R HA 0.056 4.396 4.340 0.000 0.000 0.226 61 R C 2.184 178.214 176.300 -0.451 0.000 1.100 61 R CA 0.930 56.861 56.100 -0.281 0.000 0.980 61 R CB -0.215 29.901 30.300 -0.308 0.000 0.875 61 R HN 0.453 nan 8.270 nan 0.000 0.445 62 H N -1.108 117.609 119.070 -0.588 0.000 2.370 62 H HA 0.045 4.601 4.556 0.000 0.000 0.304 62 H C -0.052 174.946 175.328 -0.551 0.000 1.055 62 H CA 0.791 56.366 56.048 -0.788 0.000 1.373 62 H CB 0.358 29.240 29.762 -1.465 0.000 1.423 62 H HN 0.008 nan 8.280 nan 0.000 0.533 63 F N 1.596 121.593 119.950 0.079 0.000 2.359 63 F HA 0.424 4.951 4.527 0.000 0.000 0.370 63 F C 0.930 176.740 175.800 0.016 0.000 1.077 63 F CA -0.983 57.052 58.000 0.058 0.000 1.136 63 F CB 0.118 39.169 39.000 0.084 0.000 1.387 63 F HN 0.037 nan 8.300 nan 0.000 0.468 74 D N 1.329 121.702 120.400 -0.044 0.000 2.387 74 D HA 0.513 5.153 4.640 0.000 0.000 0.251 74 D C 1.025 177.303 176.300 -0.037 0.000 1.141 74 D CA 0.237 54.219 54.000 -0.031 0.000 0.987 74 D CB 0.805 41.586 40.800 -0.032 0.000 1.116 74 D HN 0.140 nan 8.370 nan 0.000 0.491 75 S N -0.595 115.103 115.700 -0.003 0.000 2.442 75 S HA -0.105 4.365 4.470 0.000 0.000 0.236 75 S C 1.729 176.320 174.600 -0.016 0.000 1.007 75 S CA 0.614 58.834 58.200 0.034 0.000 0.965 75 S CB -0.251 62.977 63.200 0.047 0.000 0.773 75 S HN 0.418 nan 8.310 nan 0.000 0.504 76 R N 1.189 121.666 120.500 -0.039 0.000 2.073 76 R HA 0.066 4.407 4.340 0.000 0.000 0.229 76 R C 2.635 178.899 176.300 -0.060 0.000 1.120 76 R CA 1.169 57.243 56.100 -0.044 0.000 0.967 76 R CB -0.476 29.800 30.300 -0.039 0.000 0.862 76 R HN 0.398 nan 8.270 nan 0.000 0.436 77 A N 1.584 124.358 122.820 -0.076 0.000 1.902 77 A HA -0.123 4.197 4.320 0.000 0.000 0.217 77 A C 2.211 179.693 177.584 -0.171 0.000 1.181 77 A CA 1.122 53.100 52.037 -0.099 0.000 0.623 77 A CB -0.579 18.364 19.000 -0.095 0.000 0.818 77 A HN 0.154 nan 8.150 nan 0.000 0.443 78 L N -1.167 119.902 121.223 -0.257 0.000 2.042 78 L HA -0.205 4.135 4.340 0.000 0.000 0.210 78 L C 2.600 179.353 176.870 -0.195 0.000 1.076 78 L CA 1.390 55.937 54.840 -0.489 0.000 0.749 78 L CB -0.687 41.099 42.059 -0.455 0.000 0.893 78 L HN 0.455 nan 8.230 nan 0.000 0.432 79 L N 0.022 121.197 121.223 -0.080 0.000 2.017 79 L HA -0.182 4.158 4.340 0.000 0.000 0.208 79 L C 2.778 179.619 176.870 -0.047 0.000 1.073 79 L CA 1.677 56.492 54.840 -0.042 0.000 0.745 79 L CB -0.495 41.545 42.059 -0.031 0.000 0.894 79 L HN 0.076 nan 8.230 nan 0.000 0.432 80 R N -0.692 119.782 120.500 -0.044 0.000 2.081 80 R HA -0.209 4.131 4.340 0.000 0.000 0.235 80 R C 2.205 178.509 176.300 0.008 0.000 1.131 80 R CA 1.476 57.562 56.100 -0.023 0.000 0.960 80 R CB -0.353 29.934 30.300 -0.023 0.000 0.856 80 R HN 0.386 nan 8.270 nan 0.000 0.436 81 E N 0.714 120.927 120.200 0.023 0.000 2.072 81 E HA -0.176 4.174 4.350 0.000 0.000 0.191 81 E C 1.943 178.680 176.600 0.229 0.000 0.985 81 E CA 1.257 57.737 56.400 0.133 0.000 0.801 81 E CB -0.489 29.299 29.700 0.146 0.000 0.750 81 E HN 0.309 nan 8.360 nan 0.000 0.452 82 C N 0.351 119.784 119.300 0.221 0.000 2.393 82 C HA -0.144 4.317 4.460 0.000 0.000 0.276 82 C C 2.798 177.705 174.990 -0.139 0.000 1.215 82 C CA 1.940 60.905 59.018 -0.089 0.000 1.743 82 C CB -1.449 26.006 27.740 -0.475 0.000 2.044 82 C HN 0.562 nan 8.230 nan 0.000 0.464 83 A N -0.634 122.133 122.820 -0.088 0.000 1.940 83 A HA -0.144 4.177 4.320 0.000 0.000 0.219 83 A C 2.460 180.051 177.584 0.011 0.000 1.176 83 A CA 2.337 54.343 52.037 -0.052 0.000 0.631 83 A CB -1.234 17.744 19.000 -0.037 0.000 0.814 83 A HN 0.725 nan 8.150 nan 0.000 0.446 84 S N -0.809 114.917 115.700 0.044 0.000 2.383 84 S HA -0.154 4.316 4.470 0.000 0.000 0.227 84 S C 2.164 176.822 174.600 0.096 0.000 1.026 84 S CA 1.400 59.641 58.200 0.068 0.000 0.981 84 S CB -0.284 62.961 63.200 0.076 0.000 0.818 84 S HN 0.625 nan 8.310 nan 0.000 0.472 85 R N 0.071 120.650 120.500 0.131 0.000 2.092 85 R HA 0.013 4.354 4.340 0.000 0.000 0.231 85 R C 2.260 178.664 176.300 0.173 0.000 1.119 85 R CA 1.433 57.639 56.100 0.176 0.000 0.970 85 R CB -0.503 29.957 30.300 0.266 0.000 0.864 85 R HN 0.300 nan 8.270 nan 0.000 0.440 86 V N 0.971 120.961 119.914 0.127 0.000 2.295 86 V HA -0.253 3.867 4.120 0.000 0.000 0.246 86 V C 2.411 178.631 176.094 0.211 0.000 1.049 86 V CA 1.984 64.379 62.300 0.158 0.000 1.024 86 V CB -0.739 31.104 31.823 0.033 0.000 0.648 86 V HN 0.421 nan 8.190 nan 0.000 0.447 87 A N -0.908 121.986 122.820 0.124 0.000 1.883 87 A HA -0.271 4.049 4.320 0.000 0.000 0.217 87 A C 2.175 179.802 177.584 0.073 0.000 1.186 87 A CA 1.797 53.889 52.037 0.091 0.000 0.624 87 A CB -0.483 18.551 19.000 0.056 0.000 0.822 87 A HN 0.507 nan 8.150 nan 0.000 0.444 88 Q N -0.899 118.952 119.800 0.085 0.000 2.230 88 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 88 Q C 2.163 178.196 176.000 0.055 0.000 0.963 88 Q CA 1.212 57.052 55.803 0.061 0.000 0.866 88 Q CB -0.561 28.219 28.738 0.071 0.000 0.931 88 Q HN 0.660 nan 8.270 nan 0.000 0.452 89 A N -0.477 122.413 122.820 0.117 0.000 2.209 89 A HA 0.247 4.567 4.320 0.000 0.000 0.212 89 A C 1.396 178.912 177.584 -0.113 0.000 1.158 89 A CA 1.203 53.315 52.037 0.125 0.000 0.742 89 A CB -0.170 19.040 19.000 0.350 0.000 0.790 89 A HN 0.408 nan 8.150 nan 0.000 0.472 90 G N -2.648 106.062 108.800 -0.149 0.000 2.154 90 G HA2 -0.162 3.799 3.960 0.000 0.000 0.186 90 G HA3 -0.162 3.799 3.960 0.000 0.000 0.186 90 G C -0.171 174.450 174.900 -0.465 0.000 1.000 90 G CA -0.127 44.766 45.100 -0.345 0.000 0.664 90 G HN 0.306 nan 8.290 nan 0.000 0.513 91 F N 1.126 121.070 119.950 -0.011 0.000 2.450 91 F HA 0.780 5.308 4.527 0.001 0.000 0.332 91 F C 0.569 176.355 175.800 -0.023 0.000 1.093 91 F CA -0.442 57.545 58.000 -0.022 0.000 1.003 91 F CB 2.117 41.112 39.000 -0.009 0.000 1.151 91 F HN 0.288 nan 8.300 nan 0.000 0.474 92 A N 3.869 126.779 122.820 0.151 0.000 2.304 92 A HA 0.740 5.060 4.320 0.000 0.000 0.323 92 A C -0.484 177.154 177.584 0.090 0.000 1.195 92 A CA -0.675 51.411 52.037 0.082 0.000 0.826 92 A CB 0.294 19.312 19.000 0.030 0.000 1.184 92 A HN 0.738 nan 8.150 nan 0.000 0.496 93 I N 2.807 123.415 120.570 0.064 0.000 2.496 93 I HA 0.186 4.356 4.170 0.000 0.000 0.285 93 I C 1.200 177.354 176.117 0.061 0.000 1.080 93 I CA -0.457 60.874 61.300 0.051 0.000 1.404 93 I CB 0.733 38.745 38.000 0.021 0.000 1.403 93 I HN 0.729 nan 8.210 nan 0.000 0.539 94 R N 4.074 124.624 120.500 0.083 0.000 2.121 94 R HA 0.219 4.560 4.340 0.000 0.000 0.206 94 R C 0.157 176.497 176.300 0.067 0.000 1.094 94 R CA 0.596 56.757 56.100 0.102 0.000 1.055 94 R CB -0.198 30.216 30.300 0.190 0.000 0.964 94 R HN 0.880 nan 8.270 nan 0.000 0.473 95 N N -0.992 117.739 118.700 0.052 0.000 2.961 95 N HA 0.112 4.852 4.740 0.000 0.000 0.245 95 N C -1.564 173.956 175.510 0.017 0.000 1.404 95 N CA -0.457 52.610 53.050 0.029 0.000 0.880 95 N CB 1.832 40.333 38.487 0.024 0.000 1.461 95 N HN -0.227 nan 8.380 nan 0.000 0.510 96 V N 0.541 120.460 119.914 0.008 0.000 2.709 96 V HA 0.481 4.601 4.120 0.000 0.000 0.308 96 V C -1.026 175.070 176.094 0.002 0.000 1.062 96 V CA -0.472 61.829 62.300 0.002 0.000 0.901 96 V CB 1.655 33.476 31.823 -0.004 0.000 1.003 96 V HN 0.902 nan 8.190 nan 0.000 0.425 97 D N 2.145 122.548 120.400 0.004 0.000 2.547 97 D HA 0.863 5.503 4.640 0.000 0.000 0.231 97 D C -0.771 175.533 176.300 0.006 0.000 1.099 97 D CA -0.020 53.982 54.000 0.003 0.000 0.901 97 D CB 2.574 43.376 40.800 0.003 0.000 1.478 97 D HN 0.792 nan 8.370 nan 0.000 0.471 98 S N -0.107 115.597 115.700 0.005 0.000 2.587 98 S HA 0.730 5.200 4.470 0.000 0.000 0.269 98 S C -1.385 173.218 174.600 0.006 0.000 1.154 98 S CA -0.855 57.350 58.200 0.008 0.000 0.824 98 S CB 1.605 64.807 63.200 0.004 0.000 1.118 98 S HN 0.316 nan 8.310 nan 0.000 0.462 99 T N 1.552 116.111 114.554 0.009 0.000 2.921 99 T HA 0.564 4.915 4.350 0.000 0.000 0.297 99 T C -0.739 173.961 174.700 0.000 0.000 1.013 99 T CA -0.460 61.644 62.100 0.005 0.000 0.990 99 T CB 0.775 69.650 68.868 0.012 0.000 1.023 99 T HN 0.634 nan 8.240 nan 0.000 0.447 100 I N 3.468 124.033 120.570 -0.008 0.000 2.336 100 I HA 0.453 4.623 4.170 0.000 0.000 0.292 100 I C -0.278 175.831 176.117 -0.014 0.000 0.991 100 I CA -0.733 60.557 61.300 -0.016 0.000 1.227 100 I CB 1.146 39.131 38.000 -0.025 0.000 1.366 100 I HN 0.479 nan 8.210 nan 0.000 0.466 101 I N 6.396 126.960 120.570 -0.011 0.000 2.330 101 I HA 0.612 4.782 4.170 0.000 0.000 0.286 101 I C 0.034 176.140 176.117 -0.018 0.000 1.025 101 I CA -0.199 61.094 61.300 -0.012 0.000 1.197 101 I CB 1.063 39.061 38.000 -0.004 0.000 1.358 101 I HN 0.640 nan 8.210 nan 0.000 0.467 102 A N 4.610 127.412 122.820 -0.031 0.000 2.408 102 A HA 0.433 4.753 4.320 0.000 0.000 0.295 102 A C 0.188 177.743 177.584 -0.048 0.000 1.040 102 A CA -0.506 51.504 52.037 -0.044 0.000 0.707 102 A CB 1.898 20.851 19.000 -0.078 0.000 1.235 102 A HN 0.609 nan 8.150 nan 0.000 0.418 103 Q N 1.276 121.056 119.800 -0.034 0.000 2.167 103 Q HA 0.287 4.627 4.340 0.000 0.000 0.202 103 Q C 0.488 176.464 176.000 -0.040 0.000 0.970 103 Q CA 2.154 57.943 55.803 -0.024 0.000 0.855 103 Q CB 0.077 28.816 28.738 0.002 0.000 0.911 103 Q HN 1.402 nan 8.270 nan 0.000 0.438 104 A N -0.548 122.216 122.820 -0.092 0.000 2.612 104 A HA 0.643 4.963 4.320 0.000 0.000 0.293 104 A C -2.754 174.528 177.584 -0.504 0.000 1.075 104 A CA -1.235 50.692 52.037 -0.184 0.000 0.680 104 A CB 0.974 19.951 19.000 -0.040 0.000 1.279 104 A HN 0.106 nan 8.150 nan 0.000 0.411 105 P HA 0.546 nan 4.420 nan 0.000 0.293 105 P C -0.186 177.030 177.300 -0.140 0.000 1.304 105 P CA -0.254 62.646 63.100 -0.334 0.000 0.767 105 P CB 0.400 31.906 31.700 -0.324 0.000 1.247 106 K N 0.528 120.903 120.400 -0.042 0.000 2.416 106 K HA 0.175 4.495 4.320 0.000 0.000 0.283 106 K C 0.875 177.503 176.600 0.046 0.000 1.037 106 K CA 0.138 56.420 56.287 -0.009 0.000 0.995 106 K CB -1.175 31.322 32.500 -0.005 0.000 0.938 106 K HN 0.458 nan 8.250 nan 0.000 0.475 107 L N 1.464 122.708 121.223 0.035 0.000 2.515 107 L HA 0.119 4.460 4.340 0.000 0.000 0.223 107 L C 2.930 179.829 176.870 0.049 0.000 1.079 107 L CA 0.768 55.669 54.840 0.102 0.000 0.857 107 L CB 0.009 42.088 42.059 0.033 0.000 1.050 107 L HN 0.822 nan 8.230 nan 0.000 0.476 108 A N 1.523 124.331 122.820 -0.020 0.000 1.927 108 A HA -0.165 4.155 4.320 0.000 0.000 0.220 108 A C -0.059 177.456 177.584 -0.115 0.000 1.185 108 A CA 1.916 53.922 52.037 -0.052 0.000 0.639 108 A CB -1.788 17.182 19.000 -0.050 0.000 0.820 108 A HN 0.264 nan 8.150 nan 0.000 0.451 109 P HA -0.134 nan 4.420 nan 0.000 0.219 109 P C 0.724 177.780 177.300 -0.406 0.000 1.146 109 P CA 1.268 64.135 63.100 -0.388 0.000 0.808 109 P CB -0.151 31.172 31.700 -0.628 0.000 0.779 110 H N -2.276 116.780 119.070 -0.023 0.000 2.586 110 H HA 0.194 4.750 4.556 0.000 0.000 0.273 110 H C 1.790 177.103 175.328 -0.025 0.000 0.997 110 H CA -0.051 55.983 56.048 -0.024 0.000 1.177 110 H CB 0.115 29.860 29.762 -0.029 0.000 1.471 110 H HN 0.110 nan 8.280 nan 0.000 0.538 111 I N 1.239 121.833 120.570 0.040 0.000 2.226 111 I HA -0.229 3.941 4.170 0.000 0.000 0.245 111 I C 1.825 177.951 176.117 0.014 0.000 1.100 111 I CA 1.177 62.491 61.300 0.023 0.000 1.374 111 I CB -0.495 37.505 38.000 0.000 0.000 1.057 111 I HN 0.180 nan 8.210 nan 0.000 0.413 112 D N 0.940 121.343 120.400 0.005 0.000 2.144 112 D HA -0.117 4.524 4.640 0.000 0.000 0.199 112 D C 2.215 178.521 176.300 0.009 0.000 0.984 112 D CA 1.433 55.434 54.000 0.002 0.000 0.834 112 D CB 0.225 41.022 40.800 -0.005 0.000 0.955 112 D HN 0.308 nan 8.370 nan 0.000 0.465 113 A N 0.965 123.798 122.820 0.023 0.000 1.902 113 A HA -0.166 4.154 4.320 0.000 0.000 0.217 113 A C 2.281 179.873 177.584 0.013 0.000 1.181 113 A CA 1.224 53.275 52.037 0.024 0.000 0.623 113 A CB -0.495 18.533 19.000 0.047 0.000 0.818 113 A HN 0.135 nan 8.150 nan 0.000 0.443 114 M N -1.105 118.504 119.600 0.016 0.000 2.086 114 M HA -0.161 4.319 4.480 0.000 0.000 0.261 114 M C 2.403 178.700 176.300 -0.004 0.000 1.067 114 M CA 1.659 56.959 55.300 0.000 0.000 1.116 114 M CB -0.409 32.191 32.600 0.000 0.000 1.348 114 M HN 0.335 nan 8.290 nan 0.000 0.407 115 R N 0.392 120.892 120.500 -0.001 0.000 2.083 115 R HA -0.126 4.214 4.340 0.000 0.000 0.237 115 R C 2.404 178.702 176.300 -0.004 0.000 1.137 115 R CA 1.652 57.751 56.100 -0.003 0.000 0.951 115 R CB -0.684 29.615 30.300 -0.002 0.000 0.851 115 R HN 0.406 nan 8.270 nan 0.000 0.434 116 A N 1.592 124.411 122.820 -0.002 0.000 1.902 116 A HA -0.195 4.125 4.320 0.000 0.000 0.217 116 A C 1.752 179.332 177.584 -0.006 0.000 1.181 116 A CA 1.588 53.623 52.037 -0.003 0.000 0.623 116 A CB -0.454 18.545 19.000 -0.001 0.000 0.818 116 A HN 0.265 nan 8.150 nan 0.000 0.443 117 N N 0.203 118.898 118.700 -0.008 0.000 2.084 117 N HA -0.099 4.641 4.740 0.000 0.000 0.190 117 N C 1.646 177.147 175.510 -0.016 0.000 1.030 117 N CA 1.658 54.700 53.050 -0.014 0.000 0.849 117 N CB -0.493 37.983 38.487 -0.018 0.000 1.012 117 N HN 0.572 nan 8.380 nan 0.000 0.423 118 I N 1.088 121.649 120.570 -0.015 0.000 2.179 118 I HA -0.215 3.956 4.170 0.000 0.000 0.242 118 I C 2.325 178.434 176.117 -0.014 0.000 1.088 118 I CA 1.065 62.355 61.300 -0.017 0.000 1.357 118 I CB -0.332 37.659 38.000 -0.016 0.000 1.051 118 I HN 0.053 nan 8.210 nan 0.000 0.409 119 A N 0.762 123.577 122.820 -0.009 0.000 1.908 119 A HA -0.187 4.133 4.320 0.000 0.000 0.218 119 A C 2.542 180.122 177.584 -0.006 0.000 1.181 119 A CA 1.961 53.994 52.037 -0.006 0.000 0.627 119 A CB -0.896 18.102 19.000 -0.003 0.000 0.818 119 A HN 0.438 nan 8.150 nan 0.000 0.445 120 A N 0.041 122.856 122.820 -0.008 0.000 1.877 120 A HA -0.189 4.131 4.320 0.000 0.000 0.216 120 A C 1.766 179.344 177.584 -0.010 0.000 1.186 120 A CA 1.900 53.932 52.037 -0.007 0.000 0.620 120 A CB -0.603 18.392 19.000 -0.008 0.000 0.822 120 A HN 0.455 nan 8.150 nan 0.000 0.443 121 D N -0.122 120.269 120.400 -0.014 0.000 2.178 121 D HA -0.058 4.583 4.640 0.000 0.000 0.202 121 D C 1.586 177.876 176.300 -0.018 0.000 0.974 121 D CA 0.912 54.902 54.000 -0.018 0.000 0.841 121 D CB -0.185 40.601 40.800 -0.024 0.000 0.953 121 D HN 0.464 nan 8.370 nan 0.000 0.478 122 L N 0.048 121.261 121.223 -0.016 0.000 2.607 122 L HA 0.064 4.404 4.340 0.000 0.000 0.228 122 L C 0.145 177.011 176.870 -0.006 0.000 1.123 122 L CA -0.147 54.684 54.840 -0.015 0.000 0.890 122 L CB -0.028 42.020 42.059 -0.019 0.000 1.103 122 L HN -0.109 nan 8.230 nan 0.000 0.468 123 D N 1.355 121.753 120.400 -0.003 0.000 2.689 123 D HA -0.214 4.426 4.640 0.000 0.000 0.237 123 D C -0.539 175.763 176.300 0.004 0.000 1.148 123 D CA 0.758 54.759 54.000 0.001 0.000 0.656 123 D CB -0.894 39.908 40.800 0.004 0.000 1.050 123 D HN 0.181 nan 8.370 nan 0.000 0.426 124 L N -0.011 121.214 121.223 0.003 0.000 2.342 124 L HA 0.611 4.952 4.340 0.000 0.000 0.271 124 L C -1.723 175.150 176.870 0.006 0.000 1.008 124 L CA -2.132 52.712 54.840 0.007 0.000 0.818 124 L CB 1.697 43.760 42.059 0.007 0.000 1.296 124 L HN -0.099 nan 8.230 nan 0.000 0.427 125 P HA -0.022 nan 4.420 nan 0.000 0.267 125 P C 0.488 177.792 177.300 0.006 0.000 1.200 125 P CA -0.347 62.758 63.100 0.007 0.000 0.772 125 P CB 0.664 32.370 31.700 0.010 0.000 0.855 126 L N 2.930 124.155 121.223 0.004 0.000 2.127 126 L HA -0.186 4.154 4.340 0.000 0.000 0.211 126 L C 1.402 178.273 176.870 0.003 0.000 1.089 126 L CA 2.038 56.879 54.840 0.002 0.000 0.757 126 L CB -1.048 41.011 42.059 0.001 0.000 0.899 126 L HN 0.416 nan 8.230 nan 0.000 0.434 127 D N -1.636 118.766 120.400 0.004 0.000 2.352 127 D HA -0.130 4.511 4.640 0.000 0.000 0.232 127 D C 1.490 177.794 176.300 0.006 0.000 1.055 127 D CA 0.493 54.495 54.000 0.004 0.000 0.891 127 D CB -0.294 40.509 40.800 0.004 0.000 0.897 127 D HN 0.363 nan 8.370 nan 0.000 0.529 128 R N -0.387 120.118 120.500 0.008 0.000 2.509 128 R HA 0.300 4.640 4.340 0.000 0.000 0.300 128 R C -0.611 175.694 176.300 0.008 0.000 0.985 128 R CA -0.171 55.935 56.100 0.011 0.000 1.092 128 R CB 1.484 31.794 30.300 0.018 0.000 1.237 128 R HN 0.008 nan 8.270 nan 0.000 0.546 129 V N 0.996 120.912 119.914 0.004 0.000 2.531 129 V HA 0.324 4.444 4.120 0.000 0.000 0.301 129 V C -0.950 175.143 176.094 -0.001 0.000 1.034 129 V CA -1.032 61.268 62.300 0.001 0.000 0.865 129 V CB 1.929 33.751 31.823 -0.002 0.000 0.995 129 V HN 0.128 nan 8.190 nan 0.000 0.424 130 N N 2.729 121.429 118.700 -0.001 0.000 2.235 130 N HA 0.782 5.522 4.740 0.000 0.000 0.293 130 N C -1.654 173.855 175.510 -0.002 0.000 1.083 130 N CA -0.352 52.697 53.050 -0.002 0.000 0.801 130 N CB 2.389 40.875 38.487 -0.001 0.000 1.559 130 N HN 0.380 nan 8.380 nan 0.000 0.472 131 V N 2.503 122.416 119.914 -0.003 0.000 2.577 131 V HA 0.514 4.634 4.120 0.000 0.000 0.303 131 V C -0.604 175.488 176.094 -0.004 0.000 1.042 131 V CA -0.745 61.553 62.300 -0.003 0.000 0.872 131 V CB 1.702 33.523 31.823 -0.004 0.000 0.998 131 V HN 0.613 nan 8.190 nan 0.000 0.423 132 K N 2.700 123.098 120.400 -0.004 0.000 2.281 132 K HA 0.933 5.254 4.320 0.000 0.000 0.242 132 K C -0.675 175.921 176.600 -0.006 0.000 0.971 132 K CA -0.743 55.541 56.287 -0.005 0.000 0.834 132 K CB 2.759 35.257 32.500 -0.003 0.000 1.181 132 K HN 0.768 nan 8.250 nan 0.000 0.435 133 A N 1.884 124.699 122.820 -0.008 0.000 2.386 133 A HA 0.663 4.983 4.320 0.000 0.000 0.311 133 A C -1.128 176.448 177.584 -0.013 0.000 1.068 133 A CA -0.754 51.276 52.037 -0.012 0.000 0.743 133 A CB 1.139 20.131 19.000 -0.013 0.000 1.258 133 A HN 0.462 nan 8.150 nan 0.000 0.429 134 K N 0.958 121.349 120.400 -0.015 0.000 2.469 134 K HA 0.574 4.895 4.320 0.000 0.000 0.254 134 K C -0.103 176.485 176.600 -0.020 0.000 0.939 134 K CA -0.338 55.941 56.287 -0.015 0.000 0.812 134 K CB 2.075 34.569 32.500 -0.010 0.000 1.301 134 K HN 0.962 nan 8.250 nan 0.000 0.433 135 T N -1.594 112.948 114.554 -0.020 0.000 2.824 135 T HA 0.247 4.597 4.350 0.000 0.000 0.277 135 T C 0.608 175.292 174.700 -0.026 0.000 0.975 135 T CA -0.287 61.799 62.100 -0.023 0.000 0.966 135 T CB 0.740 69.596 68.868 -0.020 0.000 1.054 135 T HN 0.409 nan 8.240 nan 0.000 0.533 136 N N 0.235 118.915 118.700 -0.033 0.000 2.279 136 N HA 0.126 4.866 4.740 0.000 0.000 0.226 136 N C -0.317 175.170 175.510 -0.038 0.000 1.126 136 N CA -0.106 52.917 53.050 -0.045 0.000 0.846 136 N CB -0.376 38.065 38.487 -0.076 0.000 1.050 136 N HN 0.629 nan 8.380 nan 0.000 0.502 137 E N 1.061 121.246 120.200 -0.025 0.000 2.403 137 E HA -0.279 4.071 4.350 0.000 0.000 0.241 137 E C -0.405 176.184 176.600 -0.018 0.000 1.201 137 E CA 0.473 56.862 56.400 -0.019 0.000 0.721 137 E CB -0.830 28.859 29.700 -0.018 0.000 1.245 137 E HN 0.399 nan 8.360 nan 0.000 0.392 138 K N -2.746 117.643 120.400 -0.018 0.000 3.407 138 K HA -0.216 4.104 4.320 0.000 0.000 0.312 138 K C 0.417 177.005 176.600 -0.021 0.000 1.302 138 K CA 1.053 57.333 56.287 -0.013 0.000 0.931 138 K CB -1.776 30.722 32.500 -0.003 0.000 1.257 138 K HN 0.339 nan 8.250 nan 0.000 0.454 139 L N 0.792 121.991 121.223 -0.039 0.000 2.312 139 L HA 0.497 4.837 4.340 0.000 0.000 0.281 139 L C 1.344 178.159 176.870 -0.091 0.000 1.070 139 L CA 0.746 55.556 54.840 -0.051 0.000 0.805 139 L CB 1.504 43.532 42.059 -0.052 0.000 1.174 139 L HN 0.424 nan 8.230 nan 0.000 0.434 140 G N 1.763 110.517 108.800 -0.076 0.000 2.750 140 G HA2 -0.361 3.600 3.960 0.000 0.000 0.228 140 G HA3 -0.361 3.600 3.960 0.000 0.000 0.228 140 G C 0.116 174.953 174.900 -0.104 0.000 1.367 140 G CA 0.457 45.482 45.100 -0.124 0.000 0.871 140 G HN 0.850 nan 8.290 nan 0.000 0.560 141 Y N -1.259 119.059 120.300 0.030 0.000 2.207 141 Y HA 0.106 4.656 4.550 0.001 0.000 0.287 141 Y C 2.756 178.676 175.900 0.034 0.000 1.156 141 Y CA 1.765 59.884 58.100 0.032 0.000 1.182 141 Y CB -0.705 37.776 38.460 0.035 0.000 0.979 141 Y HN 0.405 nan 8.280 nan 0.000 0.521 142 L N 0.699 121.738 121.223 -0.306 0.000 2.017 142 L HA -0.105 4.235 4.340 0.000 0.000 0.208 142 L C 2.790 179.633 176.870 -0.045 0.000 1.073 142 L CA 1.456 56.230 54.840 -0.110 0.000 0.745 142 L CB -1.164 40.775 42.059 -0.201 0.000 0.894 142 L HN 0.511 nan 8.230 nan 0.000 0.432 143 G N -0.543 108.211 108.800 -0.076 0.000 2.484 143 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 143 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 143 G C 1.659 176.562 174.900 0.006 0.000 1.130 143 G CA 0.059 45.140 45.100 -0.032 0.000 0.784 143 G HN 0.295 nan 8.290 nan 0.000 0.543 144 R N -0.251 120.264 120.500 0.026 0.000 2.317 144 R HA 0.225 4.565 4.340 0.000 0.000 0.208 144 R C 1.526 177.871 176.300 0.075 0.000 0.914 144 R CA 0.399 56.530 56.100 0.052 0.000 1.060 144 R CB 0.282 30.619 30.300 0.062 0.000 1.015 144 R HN 0.301 nan 8.270 nan 0.000 0.498 145 G N 1.781 110.630 108.800 0.082 0.000 2.176 145 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 145 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 145 G C 0.325 175.303 174.900 0.130 0.000 1.024 145 G CA 0.338 45.504 45.100 0.109 0.000 0.755 145 G HN 0.451 nan 8.290 nan 0.000 0.507 146 E N -0.639 119.649 120.200 0.147 0.000 2.474 146 E HA 0.414 4.764 4.350 0.000 0.000 0.194 146 E C 1.358 178.051 176.600 0.156 0.000 1.041 146 E CA 0.516 57.005 56.400 0.147 0.000 0.874 146 E CB 0.573 30.368 29.700 0.158 0.000 0.914 146 E HN 0.815 nan 8.360 nan 0.000 0.498 147 G N 0.370 109.286 108.800 0.193 0.000 2.576 147 G HA2 0.553 4.514 3.960 0.000 0.000 0.290 147 G HA3 0.553 4.514 3.960 0.000 0.000 0.290 147 G C -1.637 173.356 174.900 0.156 0.000 1.442 147 G CA -0.818 44.393 45.100 0.184 0.000 0.792 147 G HN -0.013 nan 8.290 nan 0.000 0.491 148 I N 0.281 120.924 120.570 0.120 0.000 2.582 148 I HA 0.447 4.618 4.170 0.000 0.000 0.292 148 I C -0.373 175.777 176.117 0.054 0.000 1.066 148 I CA -0.674 60.666 61.300 0.067 0.000 1.053 148 I CB 2.557 40.571 38.000 0.023 0.000 1.241 148 I HN 0.643 nan 8.210 nan 0.000 0.421 149 E N 4.604 124.819 120.200 0.024 0.000 2.221 149 E HA 0.815 5.165 4.350 0.000 0.000 0.268 149 E C -1.485 175.082 176.600 -0.056 0.000 0.933 149 E CA -0.718 55.657 56.400 -0.042 0.000 0.809 149 E CB 2.151 31.861 29.700 0.017 0.000 1.190 149 E HN 0.694 nan 8.360 nan 0.000 0.406 150 A N 3.360 126.112 122.820 -0.113 0.000 2.386 150 A HA 0.491 4.811 4.320 0.000 0.000 0.311 150 A C -1.171 176.391 177.584 -0.036 0.000 1.068 150 A CA -0.663 51.340 52.037 -0.057 0.000 0.743 150 A CB 1.631 20.605 19.000 -0.044 0.000 1.258 150 A HN 0.668 nan 8.150 nan 0.000 0.429 151 Q N -0.050 119.764 119.800 0.024 0.000 2.377 151 Q HA 0.739 5.079 4.340 0.000 0.000 0.271 151 Q C -0.677 175.352 176.000 0.048 0.000 1.077 151 Q CA -0.772 55.073 55.803 0.071 0.000 0.820 151 Q CB 2.587 31.378 28.738 0.089 0.000 1.347 151 Q HN 1.043 nan 8.270 nan 0.000 0.444 152 A N 0.852 123.706 122.820 0.057 0.000 2.515 152 A HA 0.917 5.237 4.320 0.000 0.000 0.298 152 A C -1.672 175.934 177.584 0.036 0.000 1.059 152 A CA -0.508 51.551 52.037 0.037 0.000 0.698 152 A CB 1.811 20.829 19.000 0.031 0.000 1.289 152 A HN 0.689 nan 8.150 nan 0.000 0.404 153 A N 0.298 123.131 122.820 0.022 0.000 2.393 153 A HA 0.931 5.251 4.320 0.000 0.000 0.306 153 A C -0.322 177.266 177.584 0.008 0.000 1.050 153 A CA 0.050 52.097 52.037 0.016 0.000 0.724 153 A CB 1.404 20.412 19.000 0.014 0.000 1.248 153 A HN 2.492 nan 8.150 nan 0.000 0.424 154 A N 1.285 124.107 122.820 0.004 0.000 2.449 154 A HA 0.733 5.053 4.320 0.000 0.000 0.302 154 A C -1.424 176.165 177.584 0.009 0.000 1.048 154 A CA -0.431 51.606 52.037 -0.001 0.000 0.708 154 A CB 1.314 20.302 19.000 -0.021 0.000 1.274 154 A HN 1.714 nan 8.150 nan 0.000 0.410 155 L N 3.202 124.443 121.223 0.031 0.000 2.322 155 L HA 0.826 5.166 4.340 0.000 0.000 0.281 155 L C -0.333 176.597 176.870 0.101 0.000 1.014 155 L CA -0.370 54.515 54.840 0.074 0.000 0.815 155 L CB 1.828 43.941 42.059 0.089 0.000 1.247 155 L HN 1.052 nan 8.230 nan 0.000 0.421 156 V N 2.970 122.955 119.914 0.118 0.000 3.141 156 V HA 0.872 4.992 4.120 0.000 0.000 0.312 156 V C -1.422 174.773 176.094 0.169 0.000 1.157 156 V CA -0.807 61.564 62.300 0.118 0.000 1.041 156 V CB 1.895 33.726 31.823 0.012 0.000 1.071 156 V HN 0.682 nan 8.190 nan 0.000 0.441 157 V N 1.274 121.257 119.914 0.114 0.000 2.686 157 V HA 0.850 4.970 4.120 0.000 0.000 0.306 157 V C 0.370 176.497 176.094 0.054 0.000 1.065 157 V CA 0.138 62.380 62.300 -0.097 0.000 0.894 157 V CB 1.877 33.352 31.823 -0.580 0.000 1.004 157 V HN 1.638 nan 8.190 nan 0.000 0.424 158 R N 3.337 123.842 120.500 0.007 0.000 2.351 158 R HA 0.724 5.064 4.340 0.000 0.000 0.318 158 R C -0.049 176.112 176.300 -0.232 0.000 1.055 158 R CA 0.724 56.652 56.100 -0.287 0.000 0.968 158 R CB -0.063 30.007 30.300 -0.383 0.000 0.974 158 R HN 1.492 nan 8.270 nan 0.000 0.439 159 E N 0.000 120.071 120.200 -0.214 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.313 56.400 -0.146 0.000 0.976 159 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440