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 3km2_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 2.944 117.501 114.554 0.005 0.000 2.817 2 T HA 0.439 4.792 4.350 0.005 0.000 0.293 2 T C -0.042 174.661 174.700 0.005 0.000 0.964 2 T CA -0.060 62.043 62.100 0.006 0.000 1.085 2 T CB 0.589 69.460 68.868 0.005 0.000 0.921 2 T HN 0.432 nan 8.240 nan 0.000 0.502 3 K N 3.457 123.860 120.400 0.006 0.000 2.164 3 K HA 0.612 4.935 4.320 0.005 0.000 0.258 3 K C -0.599 176.004 176.600 0.005 0.000 0.951 3 K CA -0.917 55.373 56.287 0.005 0.000 0.844 3 K CB 2.172 34.674 32.500 0.004 0.000 1.099 3 K HN 0.435 nan 8.250 nan 0.000 0.435 4 K N 0.479 120.881 120.400 0.003 0.000 2.426 4 K HA 0.703 5.026 4.320 0.005 0.000 0.251 4 K C -1.285 175.315 176.600 0.002 0.000 0.941 4 K CA -0.731 55.558 56.287 0.004 0.000 0.808 4 K CB 2.412 34.914 32.500 0.004 0.000 1.265 4 K HN 0.810 nan 8.250 nan 0.000 0.432 5 A N 1.211 124.032 122.820 0.003 0.000 2.566 5 A HA 0.839 5.162 4.320 0.005 0.000 0.292 5 A C -1.709 175.878 177.584 0.005 0.000 1.112 5 A CA -0.706 51.331 52.037 0.000 0.000 0.707 5 A CB 1.960 20.956 19.000 -0.006 0.000 1.302 5 A HN 0.415 nan 8.150 nan 0.000 0.409 6 V N -0.868 119.048 119.914 0.003 0.000 3.114 6 V HA 0.903 5.025 4.120 0.005 0.000 0.308 6 V C -0.951 175.147 176.094 0.007 0.000 1.168 6 V CA 0.152 62.457 62.300 0.008 0.000 1.015 6 V CB 2.099 33.925 31.823 0.005 0.000 1.050 6 V HN 2.229 nan 8.190 nan 0.000 0.433 7 A N 3.847 126.676 122.820 0.014 0.000 2.427 7 A HA 0.823 5.146 4.320 0.005 0.000 0.298 7 A C -1.517 176.075 177.584 0.013 0.000 1.036 7 A CA -0.471 51.573 52.037 0.012 0.000 0.701 7 A CB 1.982 20.994 19.000 0.019 0.000 1.250 7 A HN 1.074 nan 8.150 nan 0.000 0.412 8 V N 3.310 123.226 119.914 0.004 0.000 2.347 8 V HA 0.360 4.483 4.120 0.005 0.000 0.280 8 V C -0.745 175.348 176.094 -0.003 0.000 1.021 8 V CA -0.419 61.881 62.300 0.001 0.000 0.847 8 V CB 1.032 32.852 31.823 -0.005 0.000 0.990 8 V HN 0.717 nan 8.190 nan 0.000 0.444 9 L N 6.651 127.873 121.223 -0.000 0.000 2.276 9 L HA 0.569 4.912 4.340 0.005 0.000 0.286 9 L C 0.231 177.090 176.870 -0.018 0.000 1.061 9 L CA 0.381 55.217 54.840 -0.006 0.000 0.807 9 L CB 0.843 42.907 42.059 0.009 0.000 1.177 9 L HN 0.587 nan 8.230 nan 0.000 0.429 10 K N 1.409 121.795 120.400 -0.024 0.000 2.509 10 K HA 0.923 5.246 4.320 0.005 0.000 0.266 10 K C -0.493 176.088 176.600 -0.031 0.000 0.987 10 K CA -1.012 55.260 56.287 -0.026 0.000 0.868 10 K CB 2.808 35.296 32.500 -0.020 0.000 1.421 10 K HN 0.688 nan 8.250 nan 0.000 0.444 11 G N 0.109 108.892 108.800 -0.028 0.000 2.489 11 G HA2 0.070 4.033 3.960 0.005 0.000 0.305 11 G HA3 0.070 4.033 3.960 0.005 0.000 0.305 11 G C -1.185 173.703 174.900 -0.020 0.000 1.311 11 G CA -0.660 44.423 45.100 -0.029 0.000 0.813 11 G HN 0.419 nan 8.290 nan 0.000 0.480 12 N N 1.063 119.753 118.700 -0.017 0.000 2.906 12 N HA 0.292 5.035 4.740 0.005 0.000 0.282 12 N C 0.343 175.850 175.510 -0.006 0.000 1.293 12 N CA 0.692 53.737 53.050 -0.010 0.000 1.059 12 N CB -0.185 38.299 38.487 -0.005 0.000 1.388 12 N HN 0.770 nan 8.380 nan 0.000 0.533 13 S N -1.563 114.131 115.700 -0.010 0.000 2.930 13 S HA 0.320 4.793 4.470 0.005 0.000 0.306 13 S C -0.080 174.513 174.600 -0.012 0.000 1.238 13 S CA -0.768 57.427 58.200 -0.008 0.000 1.000 13 S CB 0.951 64.148 63.200 -0.006 0.000 1.342 13 S HN 0.004 nan 8.310 nan 0.000 0.575 14 N N 0.289 118.981 118.700 -0.013 0.000 2.238 14 N HA 0.313 5.056 4.740 0.005 0.000 0.222 14 N C -0.726 174.768 175.510 -0.026 0.000 1.133 14 N CA 0.125 53.166 53.050 -0.016 0.000 0.854 14 N CB 0.687 39.167 38.487 -0.012 0.000 1.041 14 N HN 0.403 nan 8.380 nan 0.000 0.510 15 V N 1.095 120.989 119.914 -0.033 0.000 2.432 15 V HA 0.272 4.395 4.120 0.005 0.000 0.275 15 V C 0.308 176.376 176.094 -0.043 0.000 1.043 15 V CA -0.209 62.061 62.300 -0.050 0.000 0.925 15 V CB 1.472 33.257 31.823 -0.064 0.000 0.985 15 V HN 0.080 nan 8.190 nan 0.000 0.466 16 E N 2.002 122.175 120.200 -0.045 0.000 2.393 16 E HA 0.837 5.190 4.350 0.005 0.000 0.273 16 E C -0.148 176.427 176.600 -0.041 0.000 0.918 16 E CA -0.520 55.858 56.400 -0.036 0.000 0.773 16 E CB 2.642 32.325 29.700 -0.029 0.000 1.275 16 E HN 0.884 nan 8.360 nan 0.000 0.451 17 G N -0.309 108.473 108.800 -0.031 0.000 2.451 17 G HA2 0.473 4.436 3.960 0.005 0.000 0.292 17 G HA3 0.473 4.436 3.960 0.005 0.000 0.292 17 G C -1.775 173.116 174.900 -0.016 0.000 1.427 17 G CA -0.506 44.575 45.100 -0.032 0.000 0.792 17 G HN 0.329 nan 8.290 nan 0.000 0.498 18 V N -0.350 119.554 119.914 -0.017 0.000 2.709 18 V HA 0.727 4.850 4.120 0.005 0.000 0.308 18 V C -0.499 175.598 176.094 0.006 0.000 1.062 18 V CA -0.721 61.577 62.300 -0.003 0.000 0.901 18 V CB 1.776 33.594 31.823 -0.008 0.000 1.003 18 V HN 0.730 nan 8.190 nan 0.000 0.425 19 V N 3.177 123.111 119.914 0.032 0.000 2.531 19 V HA 0.664 4.787 4.120 0.005 0.000 0.301 19 V C 0.093 176.214 176.094 0.044 0.000 1.034 19 V CA -0.438 61.897 62.300 0.057 0.000 0.865 19 V CB 2.277 34.188 31.823 0.146 0.000 0.995 19 V HN 1.037 nan 8.190 nan 0.000 0.424 20 T N 3.182 117.757 114.554 0.035 0.000 2.855 20 T HA 0.877 5.230 4.350 0.005 0.000 0.281 20 T C -0.972 173.748 174.700 0.034 0.000 1.007 20 T CA -0.656 61.460 62.100 0.026 0.000 1.009 20 T CB 1.595 70.471 68.868 0.014 0.000 0.983 20 T HN 0.229 nan 8.240 nan 0.000 0.455 21 L N 2.409 123.647 121.223 0.026 0.000 2.381 21 L HA 0.823 5.166 4.340 0.005 0.000 0.268 21 L C 0.007 176.888 176.870 0.018 0.000 0.997 21 L CA -0.543 54.313 54.840 0.027 0.000 0.818 21 L CB 2.430 44.503 42.059 0.024 0.000 1.310 21 L HN 1.083 nan 8.230 nan 0.000 0.416 22 S N 1.470 117.181 115.700 0.018 0.000 2.533 22 S HA 0.880 5.352 4.470 0.005 0.000 0.271 22 S C -1.222 173.387 174.600 0.015 0.000 1.143 22 S CA -0.765 57.443 58.200 0.014 0.000 0.891 22 S CB 2.051 65.258 63.200 0.011 0.000 1.105 22 S HN 0.710 nan 8.310 nan 0.000 0.468 23 Q N 0.717 120.525 119.800 0.013 0.000 2.482 23 Q HA 0.629 4.972 4.340 0.005 0.000 0.286 23 Q C -2.260 173.747 176.000 0.011 0.000 1.007 23 Q CA -0.878 54.934 55.803 0.014 0.000 0.801 23 Q CB 1.880 30.627 28.738 0.016 0.000 1.455 23 Q HN 0.657 nan 8.270 nan 0.000 0.398 24 D N 2.754 123.160 120.400 0.011 0.000 2.481 24 D HA 0.300 4.943 4.640 0.005 0.000 0.246 24 D C -0.685 175.621 176.300 0.010 0.000 1.109 24 D CA -0.113 53.893 54.000 0.009 0.000 0.845 24 D CB 1.132 41.937 40.800 0.008 0.000 1.160 24 D HN 0.688 nan 8.370 nan 0.000 0.534 25 D N 1.638 122.044 120.400 0.010 0.000 3.555 25 D HA -0.250 4.393 4.640 0.005 0.000 0.215 25 D C 0.572 176.879 176.300 0.013 0.000 1.480 25 D CA 0.426 54.433 54.000 0.011 0.000 1.126 25 D CB -0.679 40.126 40.800 0.009 0.000 0.676 25 D HN 0.579 nan 8.370 nan 0.000 0.824 26 D N 1.215 121.622 120.400 0.013 0.000 2.392 26 D HA 0.155 4.797 4.640 0.005 0.000 0.228 26 D C 1.030 177.339 176.300 0.016 0.000 1.003 26 D CA 1.201 55.210 54.000 0.015 0.000 0.917 26 D CB -0.457 40.351 40.800 0.013 0.000 0.890 26 D HN 0.567 nan 8.370 nan 0.000 0.532 27 G N 0.296 109.105 108.800 0.014 0.000 2.750 27 G HA2 0.222 4.185 3.960 0.005 0.000 0.250 27 G HA3 0.222 4.185 3.960 0.005 0.000 0.250 27 G C -2.266 172.645 174.900 0.018 0.000 1.230 27 G CA -0.935 44.174 45.100 0.015 0.000 0.883 27 G HN 0.168 nan 8.290 nan 0.000 0.573 28 P HA 0.239 nan 4.420 nan 0.000 0.272 28 P C -0.070 177.245 177.300 0.024 0.000 1.230 28 P CA -0.113 63.000 63.100 0.022 0.000 0.788 28 P CB 0.728 32.440 31.700 0.020 0.000 0.949 29 T N 1.429 116.000 114.554 0.029 0.000 2.799 29 T HA 0.340 4.693 4.350 0.005 0.000 0.286 29 T C -0.058 174.662 174.700 0.033 0.000 0.973 29 T CA -0.185 61.933 62.100 0.029 0.000 1.035 29 T CB 0.072 68.959 68.868 0.032 0.000 0.932 29 T HN 0.231 nan 8.240 nan 0.000 0.469 30 T N 3.065 117.637 114.554 0.029 0.000 2.806 30 T HA 0.476 4.829 4.350 0.005 0.000 0.290 30 T C -0.197 174.527 174.700 0.039 0.000 0.966 30 T CA -0.502 61.617 62.100 0.031 0.000 1.060 30 T CB 0.831 69.713 68.868 0.022 0.000 0.927 30 T HN 0.304 nan 8.240 nan 0.000 0.485 31 V N 5.067 125.011 119.914 0.051 0.000 2.407 31 V HA 0.363 4.486 4.120 0.005 0.000 0.291 31 V C -0.324 175.799 176.094 0.048 0.000 1.018 31 V CA -1.052 61.290 62.300 0.071 0.000 0.842 31 V CB 1.375 33.275 31.823 0.129 0.000 0.996 31 V HN 0.804 nan 8.190 nan 0.000 0.426 32 N N 4.019 122.737 118.700 0.031 0.000 2.437 32 N HA 0.476 5.219 4.740 0.005 0.000 0.259 32 N C -0.803 174.698 175.510 -0.016 0.000 0.983 32 N CA -0.246 52.804 53.050 0.001 0.000 0.937 32 N CB 2.502 40.988 38.487 -0.002 0.000 1.122 32 N HN 0.363 nan 8.380 nan 0.000 0.499 33 V N 2.594 122.466 119.914 -0.070 0.000 2.435 33 V HA 0.454 4.577 4.120 0.005 0.000 0.290 33 V C 0.355 176.374 176.094 -0.125 0.000 1.030 33 V CA -0.701 61.515 62.300 -0.140 0.000 0.881 33 V CB 1.777 33.387 31.823 -0.356 0.000 0.983 33 V HN 0.559 nan 8.190 nan 0.000 0.445 34 R N 4.873 125.312 120.500 -0.102 0.000 2.500 34 R HA 0.672 5.015 4.340 0.005 0.000 0.299 34 R C -1.758 174.487 176.300 -0.092 0.000 1.038 34 R CA -0.412 55.634 56.100 -0.091 0.000 0.903 34 R CB 1.185 31.451 30.300 -0.058 0.000 1.177 34 R HN 0.745 nan 8.270 nan 0.000 0.455 35 I N 3.356 123.858 120.570 -0.115 0.000 2.498 35 I HA 0.343 4.516 4.170 0.005 0.000 0.290 35 I C 0.041 176.098 176.117 -0.099 0.000 1.032 35 I CA -0.780 60.454 61.300 -0.110 0.000 1.073 35 I CB 2.481 40.389 38.000 -0.152 0.000 1.251 35 I HN 0.608 nan 8.210 nan 0.000 0.426 36 T N 0.552 115.058 114.554 -0.079 0.000 2.924 36 T HA 0.697 5.050 4.350 0.005 0.000 0.291 36 T C 0.675 175.334 174.700 -0.067 0.000 1.045 36 T CA -0.023 62.037 62.100 -0.066 0.000 1.015 36 T CB 1.877 70.718 68.868 -0.046 0.000 1.103 36 T HN 1.084 nan 8.240 nan 0.000 0.496 37 G N 0.614 109.381 108.800 -0.055 0.000 2.157 37 G HA2 -0.179 3.784 3.960 0.005 0.000 0.248 37 G HA3 -0.179 3.784 3.960 0.005 0.000 0.248 37 G C -0.070 174.796 174.900 -0.058 0.000 0.979 37 G CA 0.091 45.164 45.100 -0.046 0.000 0.650 37 G HN 0.887 nan 8.290 nan 0.000 0.529 38 L N 0.733 121.899 121.223 -0.095 0.000 2.439 38 L HA 0.656 4.999 4.340 0.005 0.000 0.261 38 L C 1.290 178.165 176.870 0.008 0.000 1.153 38 L CA -0.301 54.453 54.840 -0.143 0.000 0.808 38 L CB 0.964 42.808 42.059 -0.359 0.000 1.126 38 L HN 0.320 nan 8.230 nan 0.000 0.460 39 A N 2.877 125.780 122.820 0.139 0.000 2.425 39 A HA 0.459 4.782 4.320 0.005 0.000 0.249 39 A C -2.289 175.429 177.584 0.223 0.000 1.084 39 A CA -1.185 50.954 52.037 0.170 0.000 0.781 39 A CB -0.395 18.709 19.000 0.173 0.000 1.019 39 A HN 0.411 nan 8.150 nan 0.000 0.490 40 P HA 0.423 nan 4.420 nan 0.000 0.266 40 P C 0.682 178.032 177.300 0.082 0.000 1.195 40 P CA 1.485 64.639 63.100 0.090 0.000 0.768 40 P CB 0.712 32.439 31.700 0.046 0.000 0.838 41 G N 0.817 109.661 108.800 0.073 0.000 2.318 41 G HA2 0.040 4.003 3.960 0.005 0.000 0.367 41 G HA3 0.040 4.003 3.960 0.005 0.000 0.367 41 G C -1.858 173.050 174.900 0.012 0.000 1.260 41 G CA -0.954 44.152 45.100 0.010 0.000 1.055 41 G HN 0.475 nan 8.290 nan 0.000 0.484 42 L N 1.489 122.662 121.223 -0.083 0.000 2.375 42 L HA 0.701 5.044 4.340 0.005 0.000 0.271 42 L C 0.371 177.119 176.870 -0.202 0.000 1.107 42 L CA -0.263 54.547 54.840 -0.050 0.000 0.806 42 L CB 1.258 43.302 42.059 -0.025 0.000 1.146 42 L HN 0.637 nan 8.230 nan 0.000 0.447 43 H N 1.095 120.188 119.070 0.038 0.000 2.865 43 H HA 0.363 4.918 4.556 -0.002 0.000 0.362 43 H C -0.205 175.170 175.328 0.079 0.000 1.114 43 H CA -0.758 55.329 56.048 0.064 0.000 1.208 43 H CB 1.944 31.737 29.762 0.052 0.000 1.727 43 H HN 0.724 nan 8.280 nan 0.000 0.534 44 G N 1.573 110.502 108.800 0.215 0.000 2.398 44 G HA2 0.269 4.232 3.960 0.005 0.000 0.246 44 G HA3 0.269 4.232 3.960 0.005 0.000 0.246 44 G C -1.056 173.871 174.900 0.044 0.000 1.289 44 G CA 0.036 45.173 45.100 0.062 0.000 0.869 44 G HN 0.366 nan 8.290 nan 0.000 0.543 45 F N 2.864 122.536 119.950 -0.463 0.000 2.659 45 F HA 0.511 5.043 4.527 0.009 0.000 0.342 45 F C -0.572 175.007 175.800 -0.368 0.000 1.168 45 F CA -0.987 56.852 58.000 -0.268 0.000 1.003 45 F CB 1.099 40.038 39.000 -0.102 0.000 1.267 45 F HN 0.611 nan 8.300 nan 0.000 0.463 46 H N 4.446 123.394 119.070 -0.202 0.000 2.821 46 H HA 0.540 5.100 4.556 0.007 0.000 0.373 46 H C -1.419 173.789 175.328 -0.201 0.000 1.165 46 H CA -1.178 54.725 56.048 -0.241 0.000 1.154 46 H CB 2.553 32.083 29.762 -0.387 0.000 1.765 46 H HN 0.666 nan 8.280 nan 0.000 0.549 47 L N 3.249 124.455 121.223 -0.028 0.000 2.257 47 L HA 0.269 4.612 4.340 0.005 0.000 0.290 47 L C -0.374 176.575 176.870 0.131 0.000 1.044 47 L CA -0.249 54.596 54.840 0.009 0.000 0.810 47 L CB -0.083 41.955 42.059 -0.036 0.000 1.193 47 L HN 0.643 nan 8.230 nan 0.000 0.425 48 H N 2.817 121.888 119.070 0.002 0.000 2.499 48 H HA 0.091 4.649 4.556 0.004 0.000 0.352 48 H C 0.112 175.412 175.328 -0.046 0.000 1.237 48 H CA -0.501 55.579 56.048 0.054 0.000 1.343 48 H CB 1.594 31.408 29.762 0.087 0.000 1.578 48 H HN 0.665 nan 8.280 nan 0.000 0.577 49 E N 0.483 120.680 120.200 -0.005 0.000 2.077 49 E HA -0.127 4.226 4.350 0.005 0.000 0.193 49 E C -0.487 175.853 176.600 -0.434 0.000 0.989 49 E CA 1.242 57.459 56.400 -0.304 0.000 0.800 49 E CB 0.309 29.564 29.700 -0.741 0.000 0.746 49 E HN 0.324 nan 8.360 nan 0.000 0.452 50 Y N -1.820 118.522 120.300 0.070 0.000 2.446 50 Y HA 0.457 5.010 4.550 0.005 0.000 0.345 50 Y C 0.855 176.757 175.900 0.003 0.000 0.984 50 Y CA -0.862 57.253 58.100 0.026 0.000 1.058 50 Y CB 1.944 40.426 38.460 0.037 0.000 1.220 50 Y HN -0.117 nan 8.280 nan 0.000 0.455 51 G N 0.589 109.482 108.800 0.155 0.000 3.327 51 G HA2 -0.037 3.926 3.960 0.005 0.000 0.240 51 G HA3 -0.037 3.926 3.960 0.005 0.000 0.240 51 G C -0.395 174.541 174.900 0.059 0.000 1.222 51 G CA -0.119 45.021 45.100 0.066 0.000 0.871 51 G HN 0.493 nan 8.290 nan 0.000 0.525 52 D N 1.045 121.499 120.400 0.089 0.000 2.316 52 D HA 0.223 4.866 4.640 0.005 0.000 0.245 52 D C 1.108 177.424 176.300 0.026 0.000 1.171 52 D CA -0.087 53.936 54.000 0.038 0.000 0.856 52 D CB 1.221 42.026 40.800 0.009 0.000 1.090 52 D HN 0.088 nan 8.370 nan 0.000 0.476 53 T N -0.437 114.122 114.554 0.007 0.000 3.228 53 T HA 0.055 4.408 4.350 0.005 0.000 0.278 53 T C 1.579 176.276 174.700 -0.006 0.000 1.014 53 T CA 0.084 62.183 62.100 -0.002 0.000 0.904 53 T CB -0.085 68.778 68.868 -0.009 0.000 1.110 53 T HN 0.355 nan 8.240 nan 0.000 0.541 54 T N 0.920 115.470 114.554 -0.006 0.000 2.580 54 T HA -0.189 4.164 4.350 0.005 0.000 0.265 54 T C 1.290 175.986 174.700 -0.007 0.000 1.063 54 T CA 1.599 63.694 62.100 -0.009 0.000 1.170 54 T CB -0.755 68.104 68.868 -0.014 0.000 0.863 54 T HN 0.449 nan 8.240 nan 0.000 0.418 55 N N 2.206 120.903 118.700 -0.005 0.000 3.324 55 N HA 0.399 5.142 4.740 0.005 0.000 0.302 55 N C 0.700 176.210 175.510 -0.001 0.000 1.360 55 N CA 0.731 53.779 53.050 -0.002 0.000 1.190 55 N CB -0.520 37.968 38.487 0.000 0.000 1.462 55 N HN 0.833 nan 8.380 nan 0.000 0.532 56 G N 0.430 109.227 108.800 -0.006 0.000 2.569 56 G HA2 -0.334 3.629 3.960 0.005 0.000 0.259 56 G HA3 -0.334 3.629 3.960 0.005 0.000 0.259 56 G C 0.964 175.854 174.900 -0.016 0.000 1.263 56 G CA -0.027 45.066 45.100 -0.011 0.000 0.928 56 G HN 0.477 nan 8.290 nan 0.000 0.572 57 c N 0.832 119.415 118.600 -0.029 0.000 2.500 57 c HA 0.161 4.734 4.570 0.005 0.000 0.273 57 c C 2.993 177.064 174.090 -0.032 0.000 1.428 57 c CA 1.457 57.753 56.329 -0.055 0.000 1.766 57 c CB -1.134 41.320 42.510 -0.093 0.000 1.817 57 c HN 0.536 nan 8.230 nan 0.000 0.543 58 M N 0.876 120.479 119.600 0.004 0.000 2.319 58 M HA -0.036 4.447 4.480 0.005 0.000 0.265 58 M C 2.086 178.423 176.300 0.062 0.000 1.068 58 M CA 1.260 56.583 55.300 0.038 0.000 1.118 58 M CB -1.186 31.436 32.600 0.036 0.000 1.395 58 M HN 0.338 nan 8.290 nan 0.000 0.435 59 S N -0.067 115.660 115.700 0.045 0.000 2.603 59 S HA -0.042 4.431 4.470 0.005 0.000 0.229 59 S C 1.702 176.376 174.600 0.123 0.000 0.972 59 S CA 1.176 59.411 58.200 0.058 0.000 0.935 59 S CB -0.894 62.319 63.200 0.022 0.000 0.769 59 S HN 0.634 nan 8.310 nan 0.000 0.536 60 T N -0.808 113.822 114.554 0.127 0.000 3.118 60 T HA 0.443 4.796 4.350 0.005 0.000 0.260 60 T C 1.296 176.189 174.700 0.322 0.000 1.139 60 T CA 0.401 62.615 62.100 0.189 0.000 1.085 60 T CB -0.577 68.324 68.868 0.054 0.000 0.934 60 T HN 0.691 nan 8.240 nan 0.000 0.518 61 G N 1.358 110.354 108.800 0.326 0.000 2.553 61 G HA2 0.180 4.143 3.960 0.005 0.000 0.242 61 G HA3 0.180 4.143 3.960 0.005 0.000 0.242 61 G C 0.101 175.161 174.900 0.266 0.000 1.277 61 G CA -0.246 45.047 45.100 0.322 0.000 0.910 61 G HN 1.148 nan 8.290 nan 0.000 0.576 62 A N -1.118 121.752 122.820 0.083 0.000 2.274 62 A HA 0.760 5.083 4.320 0.005 0.000 0.297 62 A C 0.437 177.893 177.584 -0.213 0.000 1.191 62 A CA 0.252 52.228 52.037 -0.102 0.000 0.889 62 A CB 0.094 18.974 19.000 -0.199 0.000 1.294 62 A HN 1.051 nan 8.150 nan 0.000 0.506 63 H N -0.746 118.020 119.070 -0.506 0.000 2.964 63 H HA 0.075 4.634 4.556 0.005 0.000 0.328 63 H C -0.464 174.687 175.328 -0.294 0.000 1.030 63 H CA -0.219 55.538 56.048 -0.484 0.000 1.445 63 H CB 0.216 29.732 29.762 -0.411 0.000 1.449 63 H HN 0.485 nan 8.280 nan 0.000 0.581 64 F N 3.707 123.563 119.950 -0.157 0.000 2.569 64 F HA -0.099 4.430 4.527 0.004 0.000 0.395 64 F C 0.295 176.026 175.800 -0.115 0.000 1.028 64 F CA -0.065 57.847 58.000 -0.146 0.000 1.158 64 F CB -0.092 38.853 39.000 -0.093 0.000 1.023 64 F HN 0.507 nan 8.300 nan 0.000 0.547 65 N N 7.676 126.029 118.700 -0.579 0.000 2.711 65 N HA 0.342 5.085 4.740 0.005 0.000 0.263 65 N C -2.215 173.022 175.510 -0.456 0.000 1.667 65 N CA -1.629 51.150 53.050 -0.451 0.000 0.785 65 N CB 0.583 38.874 38.487 -0.326 0.000 1.231 65 N HN 0.182 nan 8.380 nan 0.000 0.503 66 P HA 0.026 nan 4.420 nan 0.000 0.218 66 P C 0.324 177.496 177.300 -0.212 0.000 1.149 66 P CA 0.998 63.845 63.100 -0.421 0.000 0.817 66 P CB 0.364 31.797 31.700 -0.444 0.000 0.785 67 N N -0.307 118.287 118.700 -0.178 0.000 2.314 67 N HA 0.040 4.783 4.740 0.005 0.000 0.200 67 N C -0.159 175.314 175.510 -0.061 0.000 1.135 67 N CA 0.063 53.056 53.050 -0.094 0.000 0.835 67 N CB -0.246 38.196 38.487 -0.075 0.000 0.989 67 N HN 0.158 nan 8.380 nan 0.000 0.478 68 K N 0.759 121.119 120.400 -0.067 0.000 3.311 68 K HA -0.185 4.138 4.320 0.005 0.000 0.270 68 K C -0.348 176.255 176.600 0.005 0.000 0.927 68 K CA 0.557 56.825 56.287 -0.030 0.000 0.706 68 K CB -1.578 30.902 32.500 -0.033 0.000 1.418 68 K HN 0.308 nan 8.250 nan 0.000 0.459 69 L N -0.669 120.580 121.223 0.044 0.000 2.341 69 L HA 0.447 4.790 4.340 0.005 0.000 0.267 69 L C 1.309 178.210 176.870 0.051 0.000 1.022 69 L CA -1.055 53.799 54.840 0.022 0.000 0.844 69 L CB 1.240 43.282 42.059 -0.029 0.000 1.436 69 L HN 0.242 nan 8.230 nan 0.000 0.483 70 T N -3.801 110.709 114.554 -0.075 0.000 2.881 70 T HA 0.265 4.618 4.350 0.005 0.000 0.278 70 T C -0.226 174.154 174.700 -0.534 0.000 0.982 70 T CA -0.539 61.478 62.100 -0.138 0.000 0.989 70 T CB 0.996 69.829 68.868 -0.058 0.000 1.058 70 T HN 0.495 nan 8.240 nan 0.000 0.529 71 H N -0.749 117.966 119.070 -0.592 0.000 2.871 71 H HA 0.520 5.078 4.556 0.004 0.000 0.355 71 H C 0.496 175.647 175.328 -0.294 0.000 1.092 71 H CA 1.623 57.325 56.048 -0.576 0.000 1.420 71 H CB -0.111 29.535 29.762 -0.193 0.000 1.400 71 H HN 1.071 nan 8.280 nan 0.000 0.604 72 G N 1.182 109.515 108.800 -0.778 0.000 2.663 72 G HA2 0.576 4.539 3.960 0.005 0.000 0.299 72 G HA3 0.576 4.539 3.960 0.005 0.000 0.299 72 G C -1.385 173.243 174.900 -0.454 0.000 1.372 72 G CA -0.389 44.439 45.100 -0.453 0.000 0.781 72 G HN 0.865 nan 8.290 nan 0.000 0.491 73 A N -0.333 122.361 122.820 -0.211 0.000 2.257 73 A HA 0.766 5.089 4.320 0.005 0.000 0.289 73 A C -1.307 176.223 177.584 -0.090 0.000 1.095 73 A CA -1.078 50.890 52.037 -0.115 0.000 0.836 73 A CB 0.671 19.641 19.000 -0.051 0.000 1.111 73 A HN 0.328 nan 8.150 nan 0.000 0.497 74 P HA -0.050 nan 4.420 nan 0.000 0.218 74 P C 1.309 178.597 177.300 -0.018 0.000 1.149 74 P CA 1.800 64.892 63.100 -0.014 0.000 0.817 74 P CB 0.147 31.860 31.700 0.022 0.000 0.785 75 G N -1.491 107.299 108.800 -0.018 0.000 2.880 75 G HA2 -0.041 3.922 3.960 0.005 0.000 0.209 75 G HA3 -0.041 3.922 3.960 0.005 0.000 0.209 75 G C 0.239 175.123 174.900 -0.027 0.000 1.157 75 G CA -0.025 45.065 45.100 -0.016 0.000 0.779 75 G HN 0.182 nan 8.290 nan 0.000 0.539 76 D N -0.184 120.189 120.400 -0.044 0.000 2.360 76 D HA 0.231 4.874 4.640 0.005 0.000 0.242 76 D C 1.228 177.497 176.300 -0.051 0.000 1.184 76 D CA -0.227 53.742 54.000 -0.053 0.000 0.930 76 D CB 1.125 41.878 40.800 -0.079 0.000 1.161 76 D HN -0.028 nan 8.370 nan 0.000 0.447 77 E N 0.008 120.180 120.200 -0.048 0.000 2.060 77 E HA 0.113 4.466 4.350 0.005 0.000 0.189 77 E C 0.175 176.742 176.600 -0.056 0.000 0.974 77 E CA 0.544 56.919 56.400 -0.043 0.000 0.808 77 E CB 0.129 29.808 29.700 -0.034 0.000 0.768 77 E HN 0.404 nan 8.360 nan 0.000 0.453 78 I N 2.700 123.228 120.570 -0.070 0.000 2.291 78 I HA 0.293 4.466 4.170 0.005 0.000 0.290 78 I C -0.391 175.641 176.117 -0.143 0.000 1.050 78 I CA -0.226 61.021 61.300 -0.089 0.000 1.245 78 I CB 0.354 38.307 38.000 -0.078 0.000 1.405 78 I HN 0.037 nan 8.210 nan 0.000 0.478 79 R N 2.947 123.351 120.500 -0.160 0.000 2.687 79 R HA 0.444 4.787 4.340 0.005 0.000 0.265 79 R C -1.318 174.879 176.300 -0.171 0.000 1.048 79 R CA -1.083 54.871 56.100 -0.242 0.000 0.884 79 R CB 0.852 31.043 30.300 -0.183 0.000 1.258 79 R HN 0.392 nan 8.270 nan 0.000 0.469 80 H N 0.277 119.302 119.070 -0.074 0.000 2.790 80 H HA 0.221 4.780 4.556 0.004 0.000 0.358 80 H C 1.168 176.457 175.328 -0.065 0.000 1.103 80 H CA 0.200 56.209 56.048 -0.065 0.000 1.426 80 H CB 1.415 31.182 29.762 0.008 0.000 1.424 80 H HN 0.821 nan 8.280 nan 0.000 0.599 81 A N 2.883 125.722 122.820 0.031 0.000 1.978 81 A HA -0.152 4.171 4.320 0.005 0.000 0.220 81 A C 2.368 180.036 177.584 0.141 0.000 1.170 81 A CA 1.682 53.744 52.037 0.041 0.000 0.636 81 A CB -0.880 18.092 19.000 -0.046 0.000 0.810 81 A HN 0.877 nan 8.150 nan 0.000 0.448 82 G N -0.678 108.226 108.800 0.174 0.000 3.181 82 G HA2 0.207 4.170 3.960 0.005 0.000 0.219 82 G HA3 0.207 4.170 3.960 0.005 0.000 0.219 82 G C -0.521 174.416 174.900 0.061 0.000 1.182 82 G CA -0.004 45.179 45.100 0.139 0.000 0.791 82 G HN 0.339 nan 8.290 nan 0.000 0.537 83 D N 0.906 121.348 120.400 0.070 0.000 2.402 83 D HA 0.217 4.860 4.640 0.005 0.000 0.235 83 D C 1.256 177.613 176.300 0.094 0.000 1.226 83 D CA -0.078 53.964 54.000 0.071 0.000 0.918 83 D CB 1.315 42.066 40.800 -0.083 0.000 1.043 83 D HN 0.120 nan 8.370 nan 0.000 0.506 84 L N 1.082 122.396 121.223 0.151 0.000 2.607 84 L HA 0.248 4.591 4.340 0.005 0.000 0.228 84 L C 1.506 178.473 176.870 0.161 0.000 1.123 84 L CA -0.040 54.882 54.840 0.136 0.000 0.890 84 L CB -0.180 41.966 42.059 0.146 0.000 1.103 84 L HN 0.559 nan 8.230 nan 0.000 0.468 85 G N 0.748 109.656 108.800 0.179 0.000 2.503 85 G HA2 -0.228 3.735 3.960 0.005 0.000 0.235 85 G HA3 -0.228 3.735 3.960 0.005 0.000 0.235 85 G C -0.441 174.543 174.900 0.139 0.000 1.179 85 G CA -0.544 44.647 45.100 0.151 0.000 0.944 85 G HN 0.200 nan 8.290 nan 0.000 0.580 86 N N -0.157 118.611 118.700 0.112 0.000 2.384 86 N HA 0.684 5.427 4.740 0.005 0.000 0.301 86 N C -1.060 174.492 175.510 0.071 0.000 1.133 86 N CA -0.448 52.662 53.050 0.099 0.000 0.853 86 N CB 1.884 40.418 38.487 0.078 0.000 1.241 86 N HN 0.406 nan 8.380 nan 0.000 0.502 87 I N 1.233 121.839 120.570 0.061 0.000 2.441 87 I HA 0.290 4.463 4.170 0.005 0.000 0.295 87 I C -0.445 175.692 176.117 0.034 0.000 0.994 87 I CA -0.944 60.342 61.300 -0.023 0.000 1.144 87 I CB 1.746 39.652 38.000 -0.156 0.000 1.314 87 I HN 0.146 nan 8.210 nan 0.000 0.445 88 V N 6.334 126.252 119.914 0.006 0.000 2.370 88 V HA 0.696 4.819 4.120 0.005 0.000 0.279 88 V C 0.308 176.420 176.094 0.029 0.000 1.029 88 V CA -0.837 61.484 62.300 0.035 0.000 0.870 88 V CB 1.117 32.950 31.823 0.017 0.000 0.984 88 V HN 0.828 nan 8.190 nan 0.000 0.451 89 A N 4.820 127.691 122.820 0.084 0.000 2.274 89 A HA 0.649 4.972 4.320 0.005 0.000 0.309 89 A C 0.360 177.966 177.584 0.037 0.000 1.226 89 A CA -0.651 51.415 52.037 0.049 0.000 0.853 89 A CB 0.198 19.253 19.000 0.092 0.000 1.146 89 A HN 0.970 nan 8.150 nan 0.000 0.518 90 N N 2.080 120.786 118.700 0.010 0.000 2.322 90 N HA 0.351 5.094 4.740 0.005 0.000 0.270 90 N C 1.002 176.519 175.510 0.012 0.000 1.286 90 N CA 0.116 53.170 53.050 0.008 0.000 0.948 90 N CB 0.223 38.709 38.487 -0.003 0.000 1.164 90 N HN 0.491 nan 8.380 nan 0.000 0.551 91 A N -1.354 121.471 122.820 0.008 0.000 2.178 91 A HA -0.110 4.213 4.320 0.005 0.000 0.218 91 A C 0.909 178.497 177.584 0.007 0.000 1.157 91 A CA 1.251 53.294 52.037 0.009 0.000 0.689 91 A CB -0.548 18.456 19.000 0.006 0.000 0.787 91 A HN 0.673 nan 8.150 nan 0.000 0.465 92 D N -1.489 118.912 120.400 0.001 0.000 2.349 92 D HA 0.262 4.905 4.640 0.005 0.000 0.214 92 D C 1.248 177.545 176.300 -0.006 0.000 1.063 92 D CA 1.012 55.010 54.000 -0.003 0.000 0.847 92 D CB 0.309 41.104 40.800 -0.008 0.000 0.933 92 D HN 0.541 nan 8.370 nan 0.000 0.513 93 G N 0.546 109.344 108.800 -0.003 0.000 2.132 93 G HA2 -0.235 3.728 3.960 0.005 0.000 0.228 93 G HA3 -0.235 3.728 3.960 0.005 0.000 0.228 93 G C 0.110 174.990 174.900 -0.035 0.000 1.000 93 G CA 0.074 45.168 45.100 -0.010 0.000 0.693 93 G HN 0.237 nan 8.290 nan 0.000 0.515 94 V N 0.257 120.152 119.914 -0.033 0.000 2.495 94 V HA 0.848 4.971 4.120 0.005 0.000 0.298 94 V C 0.405 176.466 176.094 -0.055 0.000 1.031 94 V CA -0.217 62.054 62.300 -0.049 0.000 0.871 94 V CB 1.835 33.635 31.823 -0.039 0.000 0.988 94 V HN 1.274 nan 8.190 nan 0.000 0.432 95 A N 4.062 126.831 122.820 -0.084 0.000 2.310 95 A HA 0.765 5.088 4.320 0.005 0.000 0.304 95 A C -0.457 177.060 177.584 -0.111 0.000 1.231 95 A CA -0.499 51.481 52.037 -0.096 0.000 0.799 95 A CB 0.667 19.590 19.000 -0.128 0.000 1.162 95 A HN 0.822 nan 8.150 nan 0.000 0.486 96 E N 0.968 121.117 120.200 -0.085 0.000 2.199 96 E HA 0.592 4.945 4.350 0.005 0.000 0.265 96 E C -1.455 175.099 176.600 -0.077 0.000 0.882 96 E CA -0.515 55.836 56.400 -0.082 0.000 0.759 96 E CB 2.363 32.029 29.700 -0.056 0.000 1.148 96 E HN 0.662 nan 8.360 nan 0.000 0.412 97 V N 2.046 121.907 119.914 -0.088 0.000 3.177 97 V HA 0.427 4.550 4.120 0.005 0.000 0.287 97 V C -1.723 174.336 176.094 -0.058 0.000 1.465 97 V CA -0.338 61.920 62.300 -0.069 0.000 1.020 97 V CB 2.481 34.258 31.823 -0.077 0.000 1.152 97 V HN 0.637 nan 8.190 nan 0.000 0.448 98 T N 6.490 121.027 114.554 -0.029 0.000 2.792 98 T HA 0.720 5.072 4.350 0.005 0.000 0.280 98 T C -0.587 174.117 174.700 0.007 0.000 0.990 98 T CA -0.257 61.837 62.100 -0.010 0.000 0.960 98 T CB 0.957 69.823 68.868 -0.004 0.000 0.939 98 T HN 0.639 nan 8.240 nan 0.000 0.439 99 L N 2.619 123.859 121.223 0.028 0.000 2.330 99 L HA 0.846 5.189 4.340 0.005 0.000 0.271 99 L C -0.587 176.311 176.870 0.047 0.000 1.013 99 L CA -1.279 53.589 54.840 0.047 0.000 0.816 99 L CB 1.806 43.917 42.059 0.087 0.000 1.287 99 L HN 0.277 nan 8.230 nan 0.000 0.435 100 V N 0.455 120.394 119.914 0.042 0.000 2.604 100 V HA 0.532 4.655 4.120 0.005 0.000 0.305 100 V C -1.203 174.916 176.094 0.041 0.000 1.043 100 V CA -0.388 61.934 62.300 0.038 0.000 0.888 100 V CB 2.146 33.985 31.823 0.027 0.000 0.995 100 V HN 0.778 nan 8.190 nan 0.000 0.429 101 D N 1.784 122.209 120.400 0.042 0.000 2.661 101 D HA 0.422 5.065 4.640 0.005 0.000 0.228 101 D C 0.343 176.665 176.300 0.037 0.000 1.210 101 D CA -0.463 53.562 54.000 0.042 0.000 0.826 101 D CB 1.933 42.765 40.800 0.054 0.000 1.542 101 D HN 0.310 nan 8.370 nan 0.000 0.447 102 N N 0.289 119.009 118.700 0.034 0.000 2.409 102 N HA 0.002 4.745 4.740 0.005 0.000 0.174 102 N C 0.483 176.017 175.510 0.041 0.000 1.037 102 N CA 0.685 53.753 53.050 0.031 0.000 0.898 102 N CB 0.345 38.845 38.487 0.021 0.000 1.010 102 N HN 0.490 nan 8.380 nan 0.000 0.445 103 Q N 0.391 120.222 119.800 0.052 0.000 2.280 103 Q HA 0.238 4.581 4.340 0.005 0.000 0.201 103 Q C 0.189 176.266 176.000 0.127 0.000 0.890 103 Q CA 0.115 55.961 55.803 0.072 0.000 0.947 103 Q CB 0.546 29.315 28.738 0.053 0.000 1.081 103 Q HN 0.405 nan 8.270 nan 0.000 0.502 104 I N -2.243 118.388 120.570 0.101 0.000 2.778 104 I HA 0.469 4.642 4.170 0.005 0.000 0.285 104 I C -2.836 173.314 176.117 0.055 0.000 1.236 104 I CA -2.575 58.784 61.300 0.098 0.000 1.089 104 I CB 0.531 38.571 38.000 0.068 0.000 1.601 104 I HN -0.278 nan 8.210 nan 0.000 0.573 105 P HA 0.220 nan 4.420 nan 0.000 0.272 105 P C 0.444 177.753 177.300 0.015 0.000 1.240 105 P CA -0.223 62.900 63.100 0.038 0.000 0.791 105 P CB 1.136 32.865 31.700 0.048 0.000 0.978 106 L N -0.775 120.454 121.223 0.009 0.000 2.607 106 L HA 0.183 4.526 4.340 0.005 0.000 0.228 106 L C 0.511 177.381 176.870 -0.000 0.000 1.123 106 L CA 0.388 55.226 54.840 -0.003 0.000 0.890 106 L CB -0.421 41.638 42.059 -0.001 0.000 1.103 106 L HN 0.464 nan 8.230 nan 0.000 0.468 107 T N -2.458 112.101 114.554 0.009 0.000 2.883 107 T HA 0.822 5.175 4.350 0.005 0.000 0.296 107 T C 0.065 174.779 174.700 0.022 0.000 1.117 107 T CA -0.230 61.877 62.100 0.012 0.000 1.006 107 T CB 2.571 71.446 68.868 0.013 0.000 1.191 107 T HN 0.204 nan 8.240 nan 0.000 0.508 108 G N 1.020 109.833 108.800 0.023 0.000 2.428 108 G HA2 0.052 4.015 3.960 0.005 0.000 0.202 108 G HA3 0.052 4.015 3.960 0.005 0.000 0.202 108 G C -2.525 172.400 174.900 0.040 0.000 1.247 108 G CA -0.219 44.900 45.100 0.032 0.000 1.020 108 G HN 0.693 nan 8.290 nan 0.000 0.529 109 P HA 0.199 nan 4.420 nan 0.000 0.226 109 P C 0.855 178.223 177.300 0.114 0.000 1.160 109 P CA 0.758 63.899 63.100 0.069 0.000 0.837 109 P CB 0.121 31.858 31.700 0.060 0.000 0.860 110 N N -0.752 118.029 118.700 0.136 0.000 2.455 110 N HA 0.075 4.818 4.740 0.005 0.000 0.258 110 N C -0.037 175.576 175.510 0.171 0.000 1.158 110 N CA 0.121 53.328 53.050 0.261 0.000 0.893 110 N CB -0.370 38.256 38.487 0.232 0.000 1.173 110 N HN -0.055 nan 8.380 nan 0.000 0.503 111 S N 0.009 115.744 115.700 0.057 0.000 2.576 111 S HA 0.181 4.654 4.470 0.005 0.000 0.276 111 S C 1.297 175.811 174.600 -0.143 0.000 1.339 111 S CA -0.604 57.585 58.200 -0.018 0.000 1.039 111 S CB 0.735 63.925 63.200 -0.017 0.000 0.902 111 S HN 0.192 nan 8.310 nan 0.000 0.516 112 V N 2.817 122.629 119.914 -0.171 0.000 3.578 112 V HA 0.409 4.532 4.120 0.005 0.000 0.290 112 V C 0.199 176.184 176.094 -0.181 0.000 1.376 112 V CA -0.269 61.855 62.300 -0.294 0.000 1.083 112 V CB -0.120 31.543 31.823 -0.267 0.000 0.911 112 V HN 0.530 nan 8.190 nan 0.000 0.433 113 V N 2.924 122.772 119.914 -0.110 0.000 2.540 113 V HA 0.551 4.674 4.120 0.005 0.000 0.297 113 V C 1.682 177.733 176.094 -0.073 0.000 1.024 113 V CA 1.386 63.644 62.300 -0.070 0.000 1.105 113 V CB -0.259 31.540 31.823 -0.041 0.000 0.938 113 V HN 0.925 nan 8.190 nan 0.000 0.482 114 G N 4.110 112.875 108.800 -0.058 0.000 2.194 114 G HA2 -0.196 3.767 3.960 0.005 0.000 0.236 114 G HA3 -0.196 3.767 3.960 0.005 0.000 0.236 114 G C 0.770 175.642 174.900 -0.046 0.000 0.987 114 G CA 0.140 45.217 45.100 -0.038 0.000 0.635 114 G HN 0.515 nan 8.290 nan 0.000 0.520 115 R N 0.539 120.977 120.500 -0.103 0.000 0.943 115 R HA 0.750 5.093 4.340 0.005 0.000 0.056 115 R C 0.662 176.927 176.300 -0.059 0.000 0.484 115 R CA 0.764 56.787 56.100 -0.129 0.000 2.133 115 R CB -0.700 29.439 30.300 -0.268 0.000 0.539 115 R HN 1.383 nan 8.270 nan 0.000 0.790 116 A N 0.210 122.992 122.820 -0.063 0.000 2.547 116 A HA 0.416 4.739 4.320 0.005 0.000 0.300 116 A C -1.312 176.241 177.584 -0.052 0.000 1.061 116 A CA -0.654 51.359 52.037 -0.040 0.000 0.808 116 A CB 0.697 19.689 19.000 -0.013 0.000 1.304 116 A HN 0.321 nan 8.150 nan 0.000 0.393 117 L N 2.333 123.508 121.223 -0.080 0.000 2.295 117 L HA 0.714 5.057 4.340 0.005 0.000 0.285 117 L C -0.623 176.159 176.870 -0.147 0.000 1.035 117 L CA -0.919 53.836 54.840 -0.141 0.000 0.806 117 L CB 1.798 43.786 42.059 -0.117 0.000 1.214 117 L HN 0.509 nan 8.230 nan 0.000 0.426 118 V N 3.978 123.767 119.914 -0.208 0.000 2.588 118 V HA 0.395 4.518 4.120 0.005 0.000 0.304 118 V C -0.386 175.612 176.094 -0.161 0.000 1.042 118 V CA -0.761 61.380 62.300 -0.264 0.000 0.877 118 V CB 2.419 33.892 31.823 -0.582 0.000 0.996 118 V HN 0.440 nan 8.190 nan 0.000 0.425 119 V N 4.828 124.688 119.914 -0.089 0.000 2.427 119 V HA 0.560 4.683 4.120 0.005 0.000 0.286 119 V C -0.251 175.778 176.094 -0.108 0.000 1.034 119 V CA -0.145 62.186 62.300 0.051 0.000 0.893 119 V CB 1.181 33.065 31.823 0.102 0.000 0.982 119 V HN 0.911 nan 8.190 nan 0.000 0.452 120 H N 3.827 122.985 119.070 0.146 0.000 2.559 120 H HA 0.313 4.871 4.556 0.004 0.000 0.343 120 H C 0.581 176.057 175.328 0.247 0.000 1.209 120 H CA 0.031 56.183 56.048 0.172 0.000 1.287 120 H CB 1.938 31.820 29.762 0.200 0.000 1.650 120 H HN 0.831 nan 8.280 nan 0.000 0.567 121 E N 0.959 121.360 120.200 0.335 0.000 2.112 121 E HA 0.006 4.359 4.350 0.005 0.000 0.190 121 E C -0.162 176.549 176.600 0.185 0.000 0.979 121 E CA 0.486 57.048 56.400 0.270 0.000 0.814 121 E CB 0.395 30.195 29.700 0.167 0.000 0.762 121 E HN 0.361 nan 8.360 nan 0.000 0.460 122 L N 0.773 122.070 121.223 0.124 0.000 2.271 122 L HA 0.372 4.715 4.340 0.005 0.000 0.265 122 L C 0.213 177.076 176.870 -0.013 0.000 1.013 122 L CA -1.078 53.758 54.840 -0.006 0.000 0.820 122 L CB 1.307 43.371 42.059 0.008 0.000 1.352 122 L HN -0.003 nan 8.230 nan 0.000 0.443 123 E N 1.074 121.240 120.200 -0.057 0.000 2.415 123 E HA -0.066 4.287 4.350 0.005 0.000 0.263 123 E C -0.935 175.690 176.600 0.042 0.000 0.995 123 E CA -0.446 55.944 56.400 -0.017 0.000 0.915 123 E CB 0.771 30.455 29.700 -0.026 0.000 0.951 123 E HN 0.417 nan 8.360 nan 0.000 0.449 124 D N 3.199 123.658 120.400 0.098 0.000 2.383 124 D HA -0.053 4.590 4.640 0.005 0.000 0.252 124 D C 0.213 176.597 176.300 0.139 0.000 1.166 124 D CA -0.300 53.800 54.000 0.167 0.000 0.879 124 D CB 0.982 41.969 40.800 0.311 0.000 1.164 124 D HN 0.508 nan 8.370 nan 0.000 0.462 125 D N 3.064 123.537 120.400 0.122 0.000 2.340 125 D HA -0.052 4.591 4.640 0.005 0.000 0.220 125 D C 1.028 177.402 176.300 0.124 0.000 1.039 125 D CA -0.255 53.803 54.000 0.098 0.000 0.866 125 D CB -0.213 40.623 40.800 0.061 0.000 0.913 125 D HN 0.283 nan 8.370 nan 0.000 0.523 126 L N -0.867 120.478 121.223 0.203 0.000 4.429 126 L HA -0.152 4.191 4.340 0.005 0.000 0.422 126 L C 1.647 178.551 176.870 0.056 0.000 1.149 126 L CA 0.949 55.847 54.840 0.098 0.000 0.972 126 L CB -1.885 40.199 42.059 0.041 0.000 2.059 126 L HN 0.485 nan 8.230 nan 0.000 0.870 127 G N -2.124 106.785 108.800 0.182 0.000 2.299 127 G HA2 -0.336 3.627 3.960 0.005 0.000 0.237 127 G HA3 -0.336 3.627 3.960 0.005 0.000 0.237 127 G C 0.841 175.777 174.900 0.060 0.000 1.027 127 G CA 0.221 45.386 45.100 0.109 0.000 0.619 127 G HN 0.324 nan 8.290 nan 0.000 0.513 128 K N 1.659 122.087 120.400 0.048 0.000 2.504 128 K HA 0.298 4.621 4.320 0.005 0.000 0.199 128 K C 1.863 178.488 176.600 0.042 0.000 1.028 128 K CA 0.682 56.989 56.287 0.034 0.000 1.164 128 K CB 0.276 32.789 32.500 0.022 0.000 0.877 128 K HN 0.495 nan 8.250 nan 0.000 0.508 129 G N 0.860 109.694 108.800 0.058 0.000 2.939 129 G HA2 0.089 4.052 3.960 0.005 0.000 0.210 129 G HA3 0.089 4.052 3.960 0.005 0.000 0.210 129 G C 0.936 175.881 174.900 0.075 0.000 1.160 129 G CA 0.111 45.250 45.100 0.065 0.000 0.770 129 G HN 0.369 nan 8.290 nan 0.000 0.543 130 G N -0.026 108.812 108.800 0.064 0.000 2.390 130 G HA2 -0.302 3.661 3.960 0.005 0.000 0.299 130 G HA3 -0.302 3.661 3.960 0.005 0.000 0.299 130 G C 0.039 174.982 174.900 0.072 0.000 1.002 130 G CA 0.919 46.050 45.100 0.051 0.000 0.979 130 G HN 0.900 nan 8.290 nan 0.000 0.513 131 H N -1.755 117.315 119.070 -0.001 0.000 2.616 131 H HA 0.537 5.096 4.556 0.005 0.000 0.353 131 H C 1.283 176.605 175.328 -0.011 0.000 1.170 131 H CA -0.212 55.833 56.048 -0.005 0.000 1.212 131 H CB 1.166 30.924 29.762 -0.007 0.000 1.653 131 H HN 0.096 nan 8.280 nan 0.000 0.537 132 E N 2.210 122.601 120.200 0.318 0.000 2.160 132 E HA -0.146 4.207 4.350 0.005 0.000 0.195 132 E C 1.043 177.751 176.600 0.180 0.000 0.991 132 E CA 1.181 57.710 56.400 0.214 0.000 0.810 132 E CB 0.106 29.891 29.700 0.141 0.000 0.742 132 E HN 0.684 nan 8.360 nan 0.000 0.466 133 L N 0.042 121.381 121.223 0.193 0.000 2.418 133 L HA 0.009 4.352 4.340 0.005 0.000 0.218 133 L C 2.390 179.194 176.870 -0.110 0.000 1.125 133 L CA 0.057 54.849 54.840 -0.081 0.000 0.835 133 L CB 0.071 41.955 42.059 -0.291 0.000 0.953 133 L HN 0.045 nan 8.230 nan 0.000 0.454 134 S N 0.251 115.939 115.700 -0.020 0.000 2.400 134 S HA -0.101 4.372 4.470 0.005 0.000 0.232 134 S C 1.737 176.351 174.600 0.023 0.000 1.025 134 S CA 1.212 59.414 58.200 0.004 0.000 0.993 134 S CB -0.093 63.149 63.200 0.070 0.000 0.808 134 S HN 0.363 nan 8.310 nan 0.000 0.478 135 L N 0.674 121.908 121.223 0.018 0.000 2.607 135 L HA 0.100 4.443 4.340 0.005 0.000 0.228 135 L C 2.185 179.082 176.870 0.045 0.000 1.123 135 L CA 0.794 55.656 54.840 0.037 0.000 0.890 135 L CB -0.163 41.911 42.059 0.024 0.000 1.103 135 L HN 0.444 nan 8.230 nan 0.000 0.468 136 T N -5.978 108.554 114.554 -0.037 0.000 3.182 136 T HA -0.041 4.312 4.350 0.005 0.000 0.244 136 T C 1.595 176.085 174.700 -0.350 0.000 0.981 136 T CA 0.798 62.850 62.100 -0.080 0.000 1.182 136 T CB -0.029 68.772 68.868 -0.112 0.000 1.043 136 T HN 0.132 nan 8.240 nan 0.000 0.424 137 T N -2.030 112.249 114.554 -0.460 0.000 2.985 137 T HA 0.496 4.849 4.350 0.005 0.000 0.254 137 T C 1.874 176.160 174.700 -0.690 0.000 1.021 137 T CA 0.972 62.696 62.100 -0.627 0.000 0.957 137 T CB -0.012 68.629 68.868 -0.378 0.000 1.047 137 T HN 1.287 nan 8.240 nan 0.000 0.511 138 G N 2.438 110.821 108.800 -0.696 0.000 2.179 138 G HA2 -0.355 3.608 3.960 0.005 0.000 0.260 138 G HA3 -0.355 3.608 3.960 0.005 0.000 0.260 138 G C 0.275 175.061 174.900 -0.190 0.000 0.977 138 G CA 0.385 45.228 45.100 -0.428 0.000 0.641 138 G HN 1.011 nan 8.290 nan 0.000 0.533 139 N N -1.491 117.062 118.700 -0.244 0.000 2.738 139 N HA -0.175 4.568 4.740 0.005 0.000 0.249 139 N C 1.219 176.657 175.510 -0.120 0.000 1.047 139 N CA 0.885 53.800 53.050 -0.226 0.000 0.707 139 N CB -1.084 37.226 38.487 -0.294 0.000 0.937 139 N HN 1.524 nan 8.380 nan 0.000 0.545 140 A N 0.536 123.294 122.820 -0.105 0.000 2.275 140 A HA 0.501 4.824 4.320 0.005 0.000 0.212 140 A C 1.421 179.040 177.584 0.058 0.000 1.201 140 A CA 1.397 53.419 52.037 -0.024 0.000 0.843 140 A CB -0.088 18.870 19.000 -0.071 0.000 0.873 140 A HN 1.233 nan 8.150 nan 0.000 0.492 141 G N -1.318 107.504 108.800 0.036 0.000 2.632 141 G HA2 0.213 4.176 3.960 0.005 0.000 0.224 141 G HA3 0.213 4.176 3.960 0.005 0.000 0.224 141 G C 0.564 175.579 174.900 0.192 0.000 1.341 141 G CA -0.305 44.849 45.100 0.090 0.000 0.880 141 G HN 1.413 nan 8.290 nan 0.000 0.566 142 G N -0.728 108.168 108.800 0.161 0.000 2.684 142 G HA2 0.501 4.464 3.960 0.005 0.000 0.255 142 G HA3 0.501 4.464 3.960 0.005 0.000 0.255 142 G C 0.204 175.213 174.900 0.182 0.000 1.219 142 G CA -0.035 45.158 45.100 0.155 0.000 0.901 142 G HN 0.757 nan 8.290 nan 0.000 0.548 143 R N 0.308 120.852 120.500 0.074 0.000 2.229 143 R HA 0.306 4.649 4.340 0.005 0.000 0.332 143 R C 0.989 177.254 176.300 -0.058 0.000 0.989 143 R CA -0.534 55.527 56.100 -0.066 0.000 0.842 143 R CB 1.443 31.668 30.300 -0.126 0.000 1.119 143 R HN 0.383 nan 8.270 nan 0.000 0.456 144 L N 1.445 122.629 121.223 -0.065 0.000 2.131 144 L HA 0.190 4.533 4.340 0.005 0.000 0.206 144 L C 0.744 177.578 176.870 -0.059 0.000 1.087 144 L CA 0.721 55.538 54.840 -0.039 0.000 0.767 144 L CB 0.094 42.138 42.059 -0.025 0.000 0.917 144 L HN 0.673 nan 8.230 nan 0.000 0.441 145 A N -1.359 121.408 122.820 -0.088 0.000 2.608 145 A HA 0.590 4.913 4.320 0.005 0.000 0.292 145 A C -1.308 176.219 177.584 -0.095 0.000 1.066 145 A CA -0.573 51.421 52.037 -0.073 0.000 0.676 145 A CB 1.083 20.053 19.000 -0.051 0.000 1.277 145 A HN 0.218 nan 8.150 nan 0.000 0.413 146 c N -0.848 117.706 118.600 -0.077 0.000 3.311 146 c HA 1.050 5.623 4.570 0.005 0.000 0.325 146 c C 0.087 174.148 174.090 -0.048 0.000 1.352 146 c CA -0.114 56.165 56.329 -0.084 0.000 1.308 146 c CB 1.224 43.656 42.510 -0.130 0.000 1.619 146 c HN 2.379 nan 8.230 nan 0.000 0.469 147 G N 0.097 108.873 108.800 -0.040 0.000 2.718 147 G HA2 0.630 4.593 3.960 0.005 0.000 0.295 147 G HA3 0.630 4.593 3.960 0.005 0.000 0.295 147 G C -1.404 173.481 174.900 -0.025 0.000 1.421 147 G CA -0.543 44.542 45.100 -0.024 0.000 0.902 147 G HN 1.189 nan 8.290 nan 0.000 0.501 148 V N 0.712 120.615 119.914 -0.018 0.000 2.614 148 V HA 0.215 4.338 4.120 0.005 0.000 0.291 148 V C 0.614 176.696 176.094 -0.020 0.000 1.049 148 V CA -0.485 61.804 62.300 -0.018 0.000 1.038 148 V CB 1.548 33.364 31.823 -0.011 0.000 0.980 148 V HN 0.494 nan 8.190 nan 0.000 0.481 149 V N 4.848 124.744 119.914 -0.030 0.000 2.405 149 V HA 0.497 4.620 4.120 0.005 0.000 0.264 149 V C 0.866 176.946 176.094 -0.024 0.000 1.048 149 V CA 0.360 62.642 62.300 -0.029 0.000 0.966 149 V CB 0.620 32.414 31.823 -0.049 0.000 1.015 149 V HN 1.032 nan 8.190 nan 0.000 0.477 150 G N 4.527 113.318 108.800 -0.015 0.000 2.454 150 G HA2 0.672 4.635 3.960 0.005 0.000 0.329 150 G HA3 0.672 4.635 3.960 0.005 0.000 0.329 150 G C -0.692 174.202 174.900 -0.009 0.000 1.177 150 G CA -0.996 44.097 45.100 -0.012 0.000 0.951 150 G HN 0.594 nan 8.290 nan 0.000 0.485 151 L N 0.919 122.137 121.223 -0.008 0.000 2.456 151 L HA 0.399 4.742 4.340 0.005 0.000 0.272 151 L C 0.744 177.612 176.870 -0.003 0.000 1.189 151 L CA -0.073 54.764 54.840 -0.005 0.000 0.846 151 L CB 0.733 42.789 42.059 -0.005 0.000 1.111 151 L HN 0.634 nan 8.230 nan 0.000 0.475 152 T N -0.279 114.274 114.554 -0.002 0.000 2.838 152 T HA 0.679 5.031 4.350 0.005 0.000 0.292 152 T C -2.497 172.203 174.700 -0.000 0.000 1.113 152 T CA -1.325 60.774 62.100 -0.001 0.000 1.008 152 T CB 1.564 70.432 68.868 -0.000 0.000 1.259 152 T HN 0.317 nan 8.240 nan 0.000 0.520 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 -0.000 0.000 0.726