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_N 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 0.006 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 0.006 0.000 0.831 2 T N 2.989 117.546 114.554 0.005 0.000 2.817 2 T HA 0.435 4.785 4.350 0.000 0.000 0.293 2 T C -0.036 174.667 174.700 0.005 0.000 0.964 2 T CA -0.062 62.042 62.100 0.006 0.000 1.085 2 T CB 0.585 69.456 68.868 0.005 0.000 0.921 2 T HN 0.433 nan 8.240 nan 0.000 0.502 3 K N 3.499 123.903 120.400 0.006 0.000 2.164 3 K HA 0.611 4.931 4.320 0.000 0.000 0.258 3 K C -0.568 176.035 176.600 0.005 0.000 0.951 3 K CA -0.899 55.391 56.287 0.005 0.000 0.844 3 K CB 2.156 34.659 32.500 0.005 0.000 1.099 3 K HN 0.436 nan 8.250 nan 0.000 0.435 4 K N 0.467 120.869 120.400 0.003 0.000 2.426 4 K HA 0.703 5.023 4.320 0.000 0.000 0.251 4 K C -1.308 175.293 176.600 0.002 0.000 0.941 4 K CA -0.729 55.561 56.287 0.004 0.000 0.808 4 K CB 2.426 34.928 32.500 0.004 0.000 1.265 4 K HN 0.814 nan 8.250 nan 0.000 0.432 5 A N 1.218 124.040 122.820 0.003 0.000 2.569 5 A HA 0.836 5.156 4.320 0.000 0.000 0.290 5 A C -1.708 175.879 177.584 0.005 0.000 1.136 5 A CA -0.694 51.344 52.037 0.000 0.000 0.710 5 A CB 1.942 20.939 19.000 -0.005 0.000 1.303 5 A HN 0.412 nan 8.150 nan 0.000 0.413 6 V N -0.922 118.994 119.914 0.003 0.000 3.159 6 V HA 0.912 5.032 4.120 0.000 0.000 0.308 6 V C -0.938 175.160 176.094 0.007 0.000 1.190 6 V CA 0.130 62.434 62.300 0.008 0.000 1.037 6 V CB 2.122 33.948 31.823 0.005 0.000 1.060 6 V HN 2.223 nan 8.190 nan 0.000 0.437 7 A N 3.595 126.424 122.820 0.014 0.000 2.427 7 A HA 0.806 5.126 4.320 0.000 0.000 0.298 7 A C -1.515 176.077 177.584 0.014 0.000 1.036 7 A CA -0.455 51.589 52.037 0.012 0.000 0.701 7 A CB 1.948 20.959 19.000 0.019 0.000 1.250 7 A HN 1.050 nan 8.150 nan 0.000 0.412 8 V N 3.451 123.367 119.914 0.004 0.000 2.347 8 V HA 0.338 4.458 4.120 0.000 0.000 0.280 8 V C -0.660 175.433 176.094 -0.002 0.000 1.021 8 V CA -0.413 61.888 62.300 0.001 0.000 0.847 8 V CB 0.950 32.770 31.823 -0.004 0.000 0.990 8 V HN 0.719 nan 8.190 nan 0.000 0.444 9 L N 6.644 127.868 121.223 0.002 0.000 2.292 9 L HA 0.564 4.904 4.340 0.000 0.000 0.284 9 L C 0.263 177.123 176.870 -0.016 0.000 1.065 9 L CA 0.448 55.286 54.840 -0.004 0.000 0.806 9 L CB 0.737 42.804 42.059 0.013 0.000 1.175 9 L HN 0.594 nan 8.230 nan 0.000 0.431 10 K N 1.275 121.661 120.400 -0.023 0.000 2.522 10 K HA 0.908 5.228 4.320 0.000 0.000 0.275 10 K C -0.552 176.030 176.600 -0.030 0.000 1.006 10 K CA -0.985 55.288 56.287 -0.024 0.000 0.890 10 K CB 2.778 35.267 32.500 -0.019 0.000 1.475 10 K HN 0.694 nan 8.250 nan 0.000 0.441 11 G N 0.106 108.891 108.800 -0.026 0.000 2.428 11 G HA2 0.068 4.028 3.960 0.000 0.000 0.304 11 G HA3 0.068 4.028 3.960 0.000 0.000 0.304 11 G C -1.268 173.621 174.900 -0.018 0.000 1.303 11 G CA -0.688 44.396 45.100 -0.026 0.000 0.825 11 G HN 0.413 nan 8.290 nan 0.000 0.484 12 N N 1.173 119.864 118.700 -0.015 0.000 2.906 12 N HA 0.310 5.050 4.740 0.000 0.000 0.282 12 N C 0.310 175.817 175.510 -0.004 0.000 1.293 12 N CA 0.717 53.763 53.050 -0.007 0.000 1.059 12 N CB -0.169 38.316 38.487 -0.003 0.000 1.388 12 N HN 0.788 nan 8.380 nan 0.000 0.533 13 S N -1.524 114.172 115.700 -0.008 0.000 2.862 13 S HA 0.314 4.784 4.470 0.000 0.000 0.300 13 S C 0.008 174.602 174.600 -0.010 0.000 1.240 13 S CA -0.772 57.425 58.200 -0.006 0.000 1.025 13 S CB 0.958 64.156 63.200 -0.003 0.000 1.340 13 S HN 0.006 nan 8.310 nan 0.000 0.544 14 N N 0.228 118.921 118.700 -0.011 0.000 2.235 14 N HA 0.283 5.023 4.740 0.000 0.000 0.209 14 N C -0.583 174.912 175.510 -0.024 0.000 1.122 14 N CA 0.151 53.193 53.050 -0.015 0.000 0.845 14 N CB 0.572 39.053 38.487 -0.011 0.000 1.004 14 N HN 0.411 nan 8.380 nan 0.000 0.499 15 V N 1.327 121.222 119.914 -0.030 0.000 2.432 15 V HA 0.223 4.343 4.120 0.000 0.000 0.271 15 V C 0.332 176.403 176.094 -0.038 0.000 1.046 15 V CA -0.098 62.175 62.300 -0.045 0.000 0.945 15 V CB 1.131 32.919 31.823 -0.057 0.000 0.992 15 V HN 0.072 nan 8.190 nan 0.000 0.471 16 E N 2.190 122.366 120.200 -0.040 0.000 2.393 16 E HA 0.830 5.180 4.350 0.000 0.000 0.273 16 E C -0.131 176.448 176.600 -0.035 0.000 0.918 16 E CA -0.558 55.823 56.400 -0.031 0.000 0.773 16 E CB 2.616 32.300 29.700 -0.026 0.000 1.275 16 E HN 0.865 nan 8.360 nan 0.000 0.451 17 G N -0.149 108.636 108.800 -0.025 0.000 2.523 17 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 17 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 17 G C -1.709 173.184 174.900 -0.011 0.000 1.450 17 G CA -0.481 44.604 45.100 -0.026 0.000 0.790 17 G HN 0.322 nan 8.290 nan 0.000 0.496 18 V N -0.388 119.518 119.914 -0.014 0.000 2.735 18 V HA 0.778 4.898 4.120 0.000 0.000 0.310 18 V C -0.456 175.642 176.094 0.007 0.000 1.061 18 V CA -0.738 61.561 62.300 -0.001 0.000 0.913 18 V CB 1.831 33.650 31.823 -0.007 0.000 1.005 18 V HN 0.711 nan 8.190 nan 0.000 0.428 19 V N 2.784 122.717 119.914 0.032 0.000 2.638 19 V HA 0.676 4.796 4.120 0.000 0.000 0.306 19 V C -0.043 176.076 176.094 0.042 0.000 1.052 19 V CA -0.449 61.884 62.300 0.054 0.000 0.885 19 V CB 2.364 34.273 31.823 0.143 0.000 0.999 19 V HN 1.045 nan 8.190 nan 0.000 0.424 20 T N 2.930 117.503 114.554 0.033 0.000 2.856 20 T HA 0.885 5.235 4.350 0.000 0.000 0.283 20 T C -1.046 173.674 174.700 0.032 0.000 1.008 20 T CA -0.672 61.443 62.100 0.025 0.000 0.997 20 T CB 1.639 70.515 68.868 0.012 0.000 0.992 20 T HN 0.235 nan 8.240 nan 0.000 0.454 21 L N 2.454 123.693 121.223 0.026 0.000 2.381 21 L HA 0.826 5.166 4.340 0.000 0.000 0.268 21 L C 0.072 176.952 176.870 0.018 0.000 0.997 21 L CA -0.553 54.303 54.840 0.027 0.000 0.818 21 L CB 2.364 44.438 42.059 0.026 0.000 1.310 21 L HN 1.080 nan 8.230 nan 0.000 0.416 22 S N 1.497 117.208 115.700 0.018 0.000 2.541 22 S HA 0.907 5.377 4.470 0.000 0.000 0.271 22 S C -1.185 173.424 174.600 0.015 0.000 1.133 22 S CA -0.749 57.459 58.200 0.014 0.000 0.876 22 S CB 2.170 65.376 63.200 0.011 0.000 1.105 22 S HN 0.715 nan 8.310 nan 0.000 0.470 23 Q N 0.536 120.344 119.800 0.013 0.000 2.482 23 Q HA 0.594 4.934 4.340 0.000 0.000 0.286 23 Q C -2.291 173.716 176.000 0.012 0.000 1.007 23 Q CA -0.860 54.952 55.803 0.014 0.000 0.801 23 Q CB 1.874 30.622 28.738 0.017 0.000 1.455 23 Q HN 0.679 nan 8.270 nan 0.000 0.398 24 D N 2.885 123.292 120.400 0.011 0.000 2.481 24 D HA 0.301 4.941 4.640 0.000 0.000 0.246 24 D C -0.676 175.630 176.300 0.011 0.000 1.109 24 D CA -0.136 53.870 54.000 0.010 0.000 0.845 24 D CB 1.128 41.933 40.800 0.008 0.000 1.160 24 D HN 0.686 nan 8.370 nan 0.000 0.534 25 D N 1.661 122.068 120.400 0.011 0.000 3.555 25 D HA -0.252 4.388 4.640 0.000 0.000 0.215 25 D C 0.588 176.896 176.300 0.014 0.000 1.480 25 D CA 0.472 54.479 54.000 0.011 0.000 1.126 25 D CB -0.672 40.134 40.800 0.010 0.000 0.676 25 D HN 0.586 nan 8.370 nan 0.000 0.824 26 D N 1.184 121.592 120.400 0.013 0.000 2.392 26 D HA 0.143 4.783 4.640 0.000 0.000 0.228 26 D C 1.081 177.391 176.300 0.017 0.000 1.003 26 D CA 1.247 55.256 54.000 0.016 0.000 0.917 26 D CB -0.470 40.338 40.800 0.014 0.000 0.890 26 D HN 0.579 nan 8.370 nan 0.000 0.532 27 G N 0.327 109.137 108.800 0.015 0.000 2.855 27 G HA2 0.161 4.121 3.960 0.000 0.000 0.248 27 G HA3 0.161 4.121 3.960 0.000 0.000 0.248 27 G C -2.245 172.666 174.900 0.019 0.000 1.243 27 G CA -0.877 44.232 45.100 0.015 0.000 0.881 27 G HN 0.192 nan 8.290 nan 0.000 0.598 28 P HA 0.281 nan 4.420 nan 0.000 0.276 28 P C -0.185 177.129 177.300 0.024 0.000 1.244 28 P CA -0.228 62.885 63.100 0.023 0.000 0.801 28 P CB 0.895 32.608 31.700 0.021 0.000 1.006 29 T N 1.260 115.832 114.554 0.030 0.000 2.799 29 T HA 0.349 4.699 4.350 0.000 0.000 0.286 29 T C -0.070 174.651 174.700 0.034 0.000 0.973 29 T CA -0.216 61.903 62.100 0.031 0.000 1.035 29 T CB 0.026 68.915 68.868 0.035 0.000 0.932 29 T HN 0.223 nan 8.240 nan 0.000 0.469 30 T N 3.144 117.715 114.554 0.030 0.000 2.806 30 T HA 0.467 4.817 4.350 0.000 0.000 0.290 30 T C -0.150 174.573 174.700 0.037 0.000 0.966 30 T CA -0.504 61.614 62.100 0.030 0.000 1.060 30 T CB 0.803 69.684 68.868 0.020 0.000 0.927 30 T HN 0.312 nan 8.240 nan 0.000 0.485 31 V N 5.140 125.082 119.914 0.047 0.000 2.407 31 V HA 0.357 4.477 4.120 0.000 0.000 0.291 31 V C -0.306 175.811 176.094 0.038 0.000 1.018 31 V CA -1.055 61.285 62.300 0.065 0.000 0.842 31 V CB 1.381 33.279 31.823 0.124 0.000 0.996 31 V HN 0.799 nan 8.190 nan 0.000 0.426 32 N N 4.089 122.804 118.700 0.023 0.000 2.437 32 N HA 0.469 5.209 4.740 0.000 0.000 0.259 32 N C -0.775 174.719 175.510 -0.026 0.000 0.983 32 N CA -0.210 52.835 53.050 -0.007 0.000 0.937 32 N CB 2.411 40.895 38.487 -0.006 0.000 1.122 32 N HN 0.363 nan 8.380 nan 0.000 0.499 33 V N 2.583 122.446 119.914 -0.085 0.000 2.459 33 V HA 0.475 4.595 4.120 0.000 0.000 0.295 33 V C 0.340 176.355 176.094 -0.131 0.000 1.029 33 V CA -0.728 61.480 62.300 -0.152 0.000 0.874 33 V CB 1.919 33.516 31.823 -0.377 0.000 0.985 33 V HN 0.555 nan 8.190 nan 0.000 0.438 34 R N 4.721 125.158 120.500 -0.104 0.000 2.500 34 R HA 0.664 5.004 4.340 0.000 0.000 0.299 34 R C -1.833 174.414 176.300 -0.087 0.000 1.038 34 R CA -0.409 55.636 56.100 -0.091 0.000 0.903 34 R CB 1.246 31.511 30.300 -0.058 0.000 1.177 34 R HN 0.747 nan 8.270 nan 0.000 0.455 35 I N 3.261 123.767 120.570 -0.108 0.000 2.545 35 I HA 0.357 4.527 4.170 0.000 0.000 0.292 35 I C 0.112 176.175 176.117 -0.091 0.000 1.040 35 I CA -0.756 60.484 61.300 -0.099 0.000 1.068 35 I CB 2.515 40.435 38.000 -0.133 0.000 1.251 35 I HN 0.622 nan 8.210 nan 0.000 0.424 36 T N 0.473 114.984 114.554 -0.072 0.000 2.930 36 T HA 0.697 5.047 4.350 0.000 0.000 0.290 36 T C 0.688 175.349 174.700 -0.065 0.000 1.052 36 T CA -0.026 62.036 62.100 -0.063 0.000 1.017 36 T CB 1.856 70.697 68.868 -0.044 0.000 1.137 36 T HN 1.077 nan 8.240 nan 0.000 0.511 37 G N 0.394 109.161 108.800 -0.055 0.000 2.157 37 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 37 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 37 G C -0.041 174.824 174.900 -0.058 0.000 0.979 37 G CA 0.101 45.173 45.100 -0.046 0.000 0.650 37 G HN 0.887 nan 8.290 nan 0.000 0.529 38 L N 0.848 122.012 121.223 -0.100 0.000 2.436 38 L HA 0.621 4.961 4.340 0.000 0.000 0.265 38 L C 1.317 178.176 176.870 -0.020 0.000 1.168 38 L CA -0.242 54.501 54.840 -0.161 0.000 0.815 38 L CB 0.935 42.770 42.059 -0.374 0.000 1.109 38 L HN 0.331 nan 8.230 nan 0.000 0.462 39 A N 3.374 126.255 122.820 0.101 0.000 2.440 39 A HA 0.434 4.754 4.320 0.000 0.000 0.251 39 A C -2.263 175.455 177.584 0.223 0.000 1.089 39 A CA -1.156 50.979 52.037 0.163 0.000 0.779 39 A CB -0.442 18.666 19.000 0.180 0.000 1.022 39 A HN 0.416 nan 8.150 nan 0.000 0.492 40 P HA 0.420 nan 4.420 nan 0.000 0.266 40 P C 0.666 178.027 177.300 0.102 0.000 1.195 40 P CA 1.395 64.553 63.100 0.096 0.000 0.768 40 P CB 0.710 32.439 31.700 0.049 0.000 0.838 41 G N 0.829 109.686 108.800 0.095 0.000 2.316 41 G HA2 0.085 4.045 3.960 0.000 0.000 0.349 41 G HA3 0.085 4.045 3.960 0.000 0.000 0.349 41 G C -1.925 172.999 174.900 0.041 0.000 1.274 41 G CA -0.952 44.166 45.100 0.030 0.000 1.018 41 G HN 0.466 nan 8.290 nan 0.000 0.486 42 L N 1.464 122.648 121.223 -0.066 0.000 2.350 42 L HA 0.691 5.031 4.340 0.000 0.000 0.275 42 L C 0.318 177.057 176.870 -0.218 0.000 1.099 42 L CA -0.267 54.547 54.840 -0.044 0.000 0.808 42 L CB 1.262 43.308 42.059 -0.022 0.000 1.149 42 L HN 0.624 nan 8.230 nan 0.000 0.442 43 H N 1.190 120.286 119.070 0.043 0.000 2.865 43 H HA 0.364 4.920 4.556 0.000 0.000 0.362 43 H C -0.178 175.202 175.328 0.087 0.000 1.114 43 H CA -0.760 55.331 56.048 0.071 0.000 1.208 43 H CB 1.941 31.739 29.762 0.061 0.000 1.727 43 H HN 0.727 nan 8.280 nan 0.000 0.534 44 G N 1.527 110.455 108.800 0.214 0.000 2.441 44 G HA2 0.266 4.226 3.960 0.000 0.000 0.243 44 G HA3 0.266 4.226 3.960 0.000 0.000 0.243 44 G C -1.048 173.885 174.900 0.055 0.000 1.281 44 G CA 0.060 45.208 45.100 0.080 0.000 0.854 44 G HN 0.380 nan 8.290 nan 0.000 0.560 45 F N 2.755 122.407 119.950 -0.496 0.000 2.745 45 F HA 0.488 5.015 4.527 0.000 0.000 0.343 45 F C -0.635 174.915 175.800 -0.416 0.000 1.196 45 F CA -0.933 56.895 58.000 -0.286 0.000 1.021 45 F CB 1.065 39.999 39.000 -0.109 0.000 1.297 45 F HN 0.617 nan 8.300 nan 0.000 0.486 46 H N 4.421 123.348 119.070 -0.239 0.000 2.821 46 H HA 0.546 5.102 4.556 0.000 0.000 0.373 46 H C -1.413 173.778 175.328 -0.229 0.000 1.165 46 H CA -1.166 54.724 56.048 -0.262 0.000 1.154 46 H CB 2.560 32.072 29.762 -0.417 0.000 1.765 46 H HN 0.662 nan 8.280 nan 0.000 0.549 47 L N 3.252 124.448 121.223 -0.045 0.000 2.255 47 L HA 0.270 4.610 4.340 0.000 0.000 0.289 47 L C -0.399 176.532 176.870 0.102 0.000 1.046 47 L CA -0.269 54.567 54.840 -0.007 0.000 0.816 47 L CB -0.114 41.920 42.059 -0.040 0.000 1.197 47 L HN 0.642 nan 8.230 nan 0.000 0.427 48 H N 2.849 121.911 119.070 -0.013 0.000 2.499 48 H HA 0.085 4.641 4.556 0.000 0.000 0.352 48 H C 0.117 175.413 175.328 -0.054 0.000 1.237 48 H CA -0.425 55.650 56.048 0.044 0.000 1.343 48 H CB 1.650 31.456 29.762 0.074 0.000 1.578 48 H HN 0.671 nan 8.280 nan 0.000 0.577 49 E N 0.583 120.776 120.200 -0.013 0.000 2.072 49 E HA -0.122 4.228 4.350 0.000 0.000 0.191 49 E C -0.500 175.820 176.600 -0.468 0.000 0.985 49 E CA 1.192 57.403 56.400 -0.315 0.000 0.801 49 E CB 0.333 29.607 29.700 -0.709 0.000 0.750 49 E HN 0.324 nan 8.360 nan 0.000 0.452 50 Y N -1.866 118.473 120.300 0.066 0.000 2.446 50 Y HA 0.452 5.002 4.550 0.000 0.000 0.345 50 Y C 0.831 176.732 175.900 0.000 0.000 0.984 50 Y CA -0.876 57.238 58.100 0.024 0.000 1.058 50 Y CB 1.944 40.425 38.460 0.035 0.000 1.220 50 Y HN -0.130 nan 8.280 nan 0.000 0.455 51 G N 0.572 109.465 108.800 0.155 0.000 3.379 51 G HA2 -0.033 3.927 3.960 0.000 0.000 0.253 51 G HA3 -0.033 3.927 3.960 0.000 0.000 0.253 51 G C -0.417 174.519 174.900 0.059 0.000 1.262 51 G CA -0.111 45.028 45.100 0.065 0.000 0.959 51 G HN 0.484 nan 8.290 nan 0.000 0.524 52 D N 0.972 121.426 120.400 0.090 0.000 2.316 52 D HA 0.236 4.876 4.640 0.000 0.000 0.245 52 D C 1.164 177.479 176.300 0.025 0.000 1.171 52 D CA -0.102 53.921 54.000 0.038 0.000 0.856 52 D CB 1.225 42.031 40.800 0.011 0.000 1.090 52 D HN 0.093 nan 8.370 nan 0.000 0.476 53 T N -0.622 113.935 114.554 0.006 0.000 3.182 53 T HA 0.038 4.388 4.350 0.000 0.000 0.277 53 T C 1.618 176.314 174.700 -0.006 0.000 1.013 53 T CA 0.139 62.237 62.100 -0.003 0.000 0.900 53 T CB -0.056 68.806 68.868 -0.010 0.000 1.098 53 T HN 0.360 nan 8.240 nan 0.000 0.543 54 T N 0.950 115.500 114.554 -0.007 0.000 2.607 54 T HA -0.182 4.168 4.350 0.000 0.000 0.267 54 T C 1.328 176.024 174.700 -0.008 0.000 1.049 54 T CA 1.580 63.674 62.100 -0.010 0.000 1.162 54 T CB -0.719 68.140 68.868 -0.015 0.000 0.863 54 T HN 0.414 nan 8.240 nan 0.000 0.424 55 N N 2.098 120.795 118.700 -0.005 0.000 3.209 55 N HA 0.398 5.138 4.740 0.000 0.000 0.309 55 N C 0.753 176.262 175.510 -0.001 0.000 1.384 55 N CA 0.751 53.800 53.050 -0.002 0.000 1.173 55 N CB -0.498 37.989 38.487 -0.000 0.000 1.460 55 N HN 0.807 nan 8.380 nan 0.000 0.534 56 G N 0.290 109.086 108.800 -0.006 0.000 2.528 56 G HA2 -0.324 3.636 3.960 0.000 0.000 0.262 56 G HA3 -0.324 3.636 3.960 0.000 0.000 0.262 56 G C 0.822 175.711 174.900 -0.018 0.000 1.200 56 G CA 0.059 45.153 45.100 -0.011 0.000 0.951 56 G HN 0.453 nan 8.290 nan 0.000 0.566 57 c N 0.981 119.563 118.600 -0.029 0.000 2.696 57 c HA 0.330 4.900 4.570 0.000 0.000 0.264 57 c C 2.780 176.846 174.090 -0.039 0.000 1.288 57 c CA 1.094 57.388 56.329 -0.059 0.000 1.717 57 c CB -0.869 41.580 42.510 -0.101 0.000 1.893 57 c HN 0.535 nan 8.230 nan 0.000 0.577 58 M N 0.937 120.537 119.600 0.001 0.000 2.619 58 M HA 0.008 4.488 4.480 0.000 0.000 0.251 58 M C 1.660 177.994 176.300 0.057 0.000 1.106 58 M CA 0.941 56.264 55.300 0.037 0.000 1.086 58 M CB -0.891 31.731 32.600 0.037 0.000 1.465 58 M HN 0.312 nan 8.290 nan 0.000 0.506 59 S N -0.245 115.480 115.700 0.042 0.000 2.593 59 S HA -0.001 4.469 4.470 0.000 0.000 0.217 59 S C 1.723 176.391 174.600 0.113 0.000 0.966 59 S CA 0.756 58.988 58.200 0.054 0.000 0.914 59 S CB -0.541 62.671 63.200 0.019 0.000 0.776 59 S HN 0.596 nan 8.310 nan 0.000 0.523 60 T N -0.637 113.990 114.554 0.122 0.000 3.148 60 T HA 0.470 4.820 4.350 0.000 0.000 0.253 60 T C 1.258 176.152 174.700 0.324 0.000 1.134 60 T CA 0.409 62.620 62.100 0.184 0.000 1.051 60 T CB -0.396 68.498 68.868 0.043 0.000 0.959 60 T HN 0.636 nan 8.240 nan 0.000 0.525 61 G N 1.308 110.305 108.800 0.328 0.000 2.584 61 G HA2 0.208 4.168 3.960 0.000 0.000 0.229 61 G HA3 0.208 4.168 3.960 0.000 0.000 0.229 61 G C 0.081 175.146 174.900 0.273 0.000 1.320 61 G CA -0.305 44.995 45.100 0.335 0.000 0.891 61 G HN 1.112 nan 8.290 nan 0.000 0.573 62 A N -1.156 121.720 122.820 0.094 0.000 2.274 62 A HA 0.768 5.088 4.320 0.000 0.000 0.297 62 A C 0.462 177.935 177.584 -0.185 0.000 1.191 62 A CA 0.238 52.225 52.037 -0.084 0.000 0.889 62 A CB 0.087 18.971 19.000 -0.194 0.000 1.294 62 A HN 1.036 nan 8.150 nan 0.000 0.506 63 H N -0.915 117.864 119.070 -0.484 0.000 2.928 63 H HA 0.118 4.674 4.556 0.000 0.000 0.338 63 H C -0.504 174.648 175.328 -0.292 0.000 1.047 63 H CA -0.260 55.504 56.048 -0.475 0.000 1.435 63 H CB 0.329 29.856 29.762 -0.392 0.000 1.428 63 H HN 0.490 nan 8.280 nan 0.000 0.590 64 F N 3.444 123.300 119.950 -0.156 0.000 2.590 64 F HA -0.060 4.467 4.527 0.000 0.000 0.389 64 F C 0.253 175.982 175.800 -0.119 0.000 1.049 64 F CA -0.168 57.744 58.000 -0.147 0.000 1.199 64 F CB -0.000 38.944 39.000 -0.094 0.000 1.058 64 F HN 0.507 nan 8.300 nan 0.000 0.556 65 N N 7.594 125.948 118.700 -0.577 0.000 2.697 65 N HA 0.334 5.074 4.740 0.000 0.000 0.253 65 N C -2.298 172.942 175.510 -0.450 0.000 1.604 65 N CA -1.517 51.264 53.050 -0.448 0.000 0.772 65 N CB 0.644 38.929 38.487 -0.336 0.000 1.267 65 N HN 0.177 nan 8.380 nan 0.000 0.510 66 P HA 0.041 nan 4.420 nan 0.000 0.220 66 P C 0.324 177.499 177.300 -0.208 0.000 1.148 66 P CA 0.983 63.834 63.100 -0.415 0.000 0.803 66 P CB 0.369 31.803 31.700 -0.444 0.000 0.782 67 N N -0.381 118.213 118.700 -0.176 0.000 2.270 67 N HA 0.043 4.783 4.740 0.000 0.000 0.198 67 N C -0.172 175.303 175.510 -0.059 0.000 1.117 67 N CA 0.061 53.055 53.050 -0.094 0.000 0.845 67 N CB -0.202 38.240 38.487 -0.074 0.000 0.980 67 N HN 0.147 nan 8.380 nan 0.000 0.486 68 K N 0.772 121.133 120.400 -0.064 0.000 3.278 68 K HA -0.180 4.140 4.320 0.000 0.000 0.270 68 K C -0.387 176.218 176.600 0.009 0.000 0.955 68 K CA 0.542 56.812 56.287 -0.028 0.000 0.723 68 K CB -1.579 30.902 32.500 -0.032 0.000 1.382 68 K HN 0.299 nan 8.250 nan 0.000 0.461 69 L N -0.686 120.568 121.223 0.052 0.000 2.341 69 L HA 0.462 4.802 4.340 0.000 0.000 0.267 69 L C 1.265 178.170 176.870 0.057 0.000 1.022 69 L CA -1.038 53.819 54.840 0.028 0.000 0.844 69 L CB 1.304 43.348 42.059 -0.024 0.000 1.436 69 L HN 0.254 nan 8.230 nan 0.000 0.483 70 T N -3.805 110.706 114.554 -0.072 0.000 2.912 70 T HA 0.285 4.635 4.350 0.000 0.000 0.280 70 T C -0.268 174.129 174.700 -0.505 0.000 0.989 70 T CA -0.556 61.462 62.100 -0.137 0.000 0.995 70 T CB 1.081 69.914 68.868 -0.058 0.000 1.077 70 T HN 0.492 nan 8.240 nan 0.000 0.531 71 H N -0.666 118.060 119.070 -0.573 0.000 2.871 71 H HA 0.522 5.078 4.556 0.000 0.000 0.355 71 H C 0.500 175.654 175.328 -0.290 0.000 1.092 71 H CA 1.621 57.328 56.048 -0.568 0.000 1.420 71 H CB -0.099 29.545 29.762 -0.197 0.000 1.400 71 H HN 1.072 nan 8.280 nan 0.000 0.604 72 G N 1.250 109.580 108.800 -0.784 0.000 2.663 72 G HA2 0.583 4.543 3.960 0.000 0.000 0.299 72 G HA3 0.583 4.543 3.960 0.000 0.000 0.299 72 G C -1.421 173.206 174.900 -0.455 0.000 1.372 72 G CA -0.390 44.438 45.100 -0.453 0.000 0.781 72 G HN 0.864 nan 8.290 nan 0.000 0.491 73 A N -0.317 122.377 122.820 -0.209 0.000 2.271 73 A HA 0.770 5.090 4.320 0.000 0.000 0.288 73 A C -1.307 176.227 177.584 -0.083 0.000 1.094 73 A CA -1.154 50.817 52.037 -0.110 0.000 0.828 73 A CB 0.815 19.787 19.000 -0.046 0.000 1.091 73 A HN 0.319 nan 8.150 nan 0.000 0.493 74 P HA -0.082 nan 4.420 nan 0.000 0.216 74 P C 1.347 178.637 177.300 -0.016 0.000 1.150 74 P CA 1.899 64.993 63.100 -0.010 0.000 0.837 74 P CB 0.144 31.858 31.700 0.023 0.000 0.786 75 G N -1.528 107.262 108.800 -0.016 0.000 2.813 75 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 75 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 75 G C 0.260 175.145 174.900 -0.025 0.000 1.150 75 G CA -0.012 45.079 45.100 -0.015 0.000 0.785 75 G HN 0.190 nan 8.290 nan 0.000 0.535 76 D N -0.243 120.132 120.400 -0.042 0.000 2.371 76 D HA 0.240 4.880 4.640 0.000 0.000 0.242 76 D C 1.222 177.492 176.300 -0.049 0.000 1.218 76 D CA -0.231 53.739 54.000 -0.051 0.000 0.945 76 D CB 1.101 41.855 40.800 -0.076 0.000 1.137 76 D HN -0.028 nan 8.370 nan 0.000 0.464 77 E N -0.070 120.103 120.200 -0.046 0.000 2.102 77 E HA 0.128 4.478 4.350 0.000 0.000 0.190 77 E C 0.167 176.735 176.600 -0.054 0.000 0.971 77 E CA 0.502 56.877 56.400 -0.041 0.000 0.821 77 E CB 0.150 29.830 29.700 -0.032 0.000 0.777 77 E HN 0.397 nan 8.360 nan 0.000 0.460 78 I N 2.835 123.364 120.570 -0.067 0.000 2.291 78 I HA 0.293 4.463 4.170 0.000 0.000 0.290 78 I C -0.405 175.629 176.117 -0.138 0.000 1.050 78 I CA -0.254 60.994 61.300 -0.086 0.000 1.245 78 I CB 0.322 38.277 38.000 -0.075 0.000 1.405 78 I HN 0.031 nan 8.210 nan 0.000 0.478 79 R N 2.971 123.379 120.500 -0.153 0.000 2.690 79 R HA 0.465 4.805 4.340 0.000 0.000 0.269 79 R C -1.291 174.915 176.300 -0.157 0.000 1.037 79 R CA -1.082 54.880 56.100 -0.230 0.000 0.877 79 R CB 0.962 31.157 30.300 -0.175 0.000 1.255 79 R HN 0.381 nan 8.270 nan 0.000 0.467 80 H N 0.227 119.253 119.070 -0.073 0.000 2.707 80 H HA 0.219 4.775 4.556 0.000 0.000 0.359 80 H C 1.161 176.451 175.328 -0.064 0.000 1.113 80 H CA 0.173 56.182 56.048 -0.065 0.000 1.422 80 H CB 1.528 31.295 29.762 0.008 0.000 1.443 80 H HN 0.829 nan 8.280 nan 0.000 0.591 81 A N 3.013 125.848 122.820 0.025 0.000 1.986 81 A HA -0.170 4.150 4.320 0.000 0.000 0.220 81 A C 2.328 179.998 177.584 0.144 0.000 1.171 81 A CA 1.771 53.831 52.037 0.039 0.000 0.640 81 A CB -0.848 18.119 19.000 -0.054 0.000 0.811 81 A HN 0.875 nan 8.150 nan 0.000 0.451 82 G N -0.755 108.151 108.800 0.177 0.000 3.233 82 G HA2 0.247 4.207 3.960 0.000 0.000 0.227 82 G HA3 0.247 4.207 3.960 0.000 0.000 0.227 82 G C -0.553 174.394 174.900 0.079 0.000 1.175 82 G CA -0.056 45.132 45.100 0.147 0.000 0.781 82 G HN 0.327 nan 8.290 nan 0.000 0.542 83 D N 1.011 121.463 120.400 0.087 0.000 2.402 83 D HA 0.199 4.839 4.640 0.000 0.000 0.235 83 D C 1.248 177.613 176.300 0.109 0.000 1.226 83 D CA -0.073 53.985 54.000 0.096 0.000 0.918 83 D CB 1.367 42.125 40.800 -0.070 0.000 1.043 83 D HN 0.122 nan 8.370 nan 0.000 0.506 84 L N 1.173 122.493 121.223 0.162 0.000 2.607 84 L HA 0.233 4.573 4.340 0.000 0.000 0.228 84 L C 1.508 178.475 176.870 0.163 0.000 1.123 84 L CA -0.069 54.860 54.840 0.147 0.000 0.890 84 L CB -0.232 41.933 42.059 0.177 0.000 1.103 84 L HN 0.552 nan 8.230 nan 0.000 0.468 85 G N 0.877 109.781 108.800 0.173 0.000 2.498 85 G HA2 -0.239 3.721 3.960 0.000 0.000 0.245 85 G HA3 -0.239 3.721 3.960 0.000 0.000 0.245 85 G C -0.342 174.636 174.900 0.131 0.000 1.204 85 G CA -0.503 44.684 45.100 0.146 0.000 0.933 85 G HN 0.233 nan 8.290 nan 0.000 0.574 86 N N -0.197 118.567 118.700 0.106 0.000 2.430 86 N HA 0.674 5.414 4.740 0.000 0.000 0.298 86 N C -0.987 174.562 175.510 0.064 0.000 1.130 86 N CA -0.412 52.694 53.050 0.094 0.000 0.894 86 N CB 1.856 40.388 38.487 0.075 0.000 1.209 86 N HN 0.397 nan 8.380 nan 0.000 0.503 87 I N 1.177 121.782 120.570 0.058 0.000 2.474 87 I HA 0.269 4.439 4.170 0.000 0.000 0.294 87 I C -0.477 175.660 176.117 0.034 0.000 1.005 87 I CA -0.929 60.356 61.300 -0.025 0.000 1.113 87 I CB 1.790 39.700 38.000 -0.151 0.000 1.289 87 I HN 0.146 nan 8.210 nan 0.000 0.436 88 V N 6.260 126.177 119.914 0.004 0.000 2.383 88 V HA 0.694 4.814 4.120 0.000 0.000 0.275 88 V C 0.361 176.471 176.094 0.027 0.000 1.036 88 V CA -0.813 61.507 62.300 0.034 0.000 0.889 88 V CB 1.051 32.883 31.823 0.016 0.000 0.985 88 V HN 0.826 nan 8.190 nan 0.000 0.459 89 A N 4.773 127.641 122.820 0.080 0.000 2.274 89 A HA 0.638 4.958 4.320 0.000 0.000 0.309 89 A C 0.399 178.004 177.584 0.034 0.000 1.226 89 A CA -0.679 51.381 52.037 0.040 0.000 0.853 89 A CB 0.194 19.227 19.000 0.056 0.000 1.146 89 A HN 0.982 nan 8.150 nan 0.000 0.518 90 N N 2.206 120.910 118.700 0.007 0.000 2.290 90 N HA 0.310 5.050 4.740 0.000 0.000 0.269 90 N C 1.058 176.575 175.510 0.011 0.000 1.295 90 N CA 0.232 53.286 53.050 0.007 0.000 0.932 90 N CB 0.149 38.634 38.487 -0.004 0.000 1.128 90 N HN 0.498 nan 8.380 nan 0.000 0.532 91 A N -1.402 121.422 122.820 0.007 0.000 2.125 91 A HA -0.107 4.213 4.320 0.000 0.000 0.219 91 A C 1.039 178.626 177.584 0.006 0.000 1.156 91 A CA 1.286 53.329 52.037 0.009 0.000 0.671 91 A CB -0.534 18.470 19.000 0.006 0.000 0.794 91 A HN 0.686 nan 8.150 nan 0.000 0.459 92 D N -1.373 119.027 120.400 0.000 0.000 2.349 92 D HA 0.247 4.887 4.640 0.000 0.000 0.214 92 D C 1.239 177.535 176.300 -0.008 0.000 1.063 92 D CA 1.011 55.009 54.000 -0.004 0.000 0.847 92 D CB 0.267 41.062 40.800 -0.008 0.000 0.933 92 D HN 0.552 nan 8.370 nan 0.000 0.513 93 G N 0.619 109.416 108.800 -0.006 0.000 2.132 93 G HA2 -0.239 3.721 3.960 0.000 0.000 0.228 93 G HA3 -0.239 3.721 3.960 0.000 0.000 0.228 93 G C 0.125 175.001 174.900 -0.040 0.000 1.000 93 G CA 0.074 45.164 45.100 -0.015 0.000 0.693 93 G HN 0.241 nan 8.290 nan 0.000 0.515 94 V N 0.202 120.095 119.914 -0.036 0.000 2.495 94 V HA 0.848 4.968 4.120 0.000 0.000 0.298 94 V C 0.408 176.469 176.094 -0.056 0.000 1.031 94 V CA -0.228 62.042 62.300 -0.050 0.000 0.871 94 V CB 1.858 33.657 31.823 -0.039 0.000 0.988 94 V HN 1.272 nan 8.190 nan 0.000 0.432 95 A N 4.029 126.799 122.820 -0.084 0.000 2.310 95 A HA 0.753 5.074 4.320 0.000 0.000 0.304 95 A C -0.433 177.085 177.584 -0.111 0.000 1.231 95 A CA -0.496 51.483 52.037 -0.096 0.000 0.799 95 A CB 0.599 19.521 19.000 -0.129 0.000 1.162 95 A HN 0.825 nan 8.150 nan 0.000 0.486 96 E N 1.003 121.151 120.200 -0.087 0.000 2.199 96 E HA 0.605 4.955 4.350 0.000 0.000 0.265 96 E C -1.557 174.993 176.600 -0.083 0.000 0.882 96 E CA -0.509 55.840 56.400 -0.085 0.000 0.759 96 E CB 2.378 32.043 29.700 -0.058 0.000 1.148 96 E HN 0.518 nan 8.360 nan 0.000 0.412 97 V N 2.431 122.286 119.914 -0.097 0.000 3.108 97 V HA 0.321 4.441 4.120 0.000 0.000 0.287 97 V C -1.553 174.498 176.094 -0.072 0.000 1.436 97 V CA -0.378 61.874 62.300 -0.080 0.000 1.001 97 V CB 2.614 34.383 31.823 -0.090 0.000 1.141 97 V HN 0.667 nan 8.190 nan 0.000 0.443 98 T N 6.895 121.425 114.554 -0.040 0.000 2.779 98 T HA 0.701 5.051 4.350 0.000 0.000 0.280 98 T C -0.507 174.190 174.700 -0.004 0.000 0.987 98 T CA -0.197 61.890 62.100 -0.020 0.000 0.966 98 T CB 0.820 69.681 68.868 -0.011 0.000 0.933 98 T HN 0.549 nan 8.240 nan 0.000 0.442 99 L N 2.655 123.888 121.223 0.015 0.000 2.322 99 L HA 0.850 5.190 4.340 0.000 0.000 0.269 99 L C -0.552 176.343 176.870 0.041 0.000 1.012 99 L CA -1.277 53.585 54.840 0.037 0.000 0.815 99 L CB 1.716 43.819 42.059 0.073 0.000 1.295 99 L HN 0.267 nan 8.230 nan 0.000 0.438 100 V N 0.265 120.203 119.914 0.039 0.000 2.735 100 V HA 0.530 4.651 4.120 0.000 0.000 0.310 100 V C -1.267 174.852 176.094 0.042 0.000 1.061 100 V CA -0.396 61.926 62.300 0.037 0.000 0.913 100 V CB 2.195 34.034 31.823 0.025 0.000 1.005 100 V HN 0.789 nan 8.190 nan 0.000 0.428 101 D N 1.650 122.076 120.400 0.043 0.000 2.661 101 D HA 0.420 5.060 4.640 0.000 0.000 0.228 101 D C 0.305 176.629 176.300 0.040 0.000 1.210 101 D CA -0.456 53.571 54.000 0.045 0.000 0.826 101 D CB 1.910 42.745 40.800 0.059 0.000 1.542 101 D HN 0.319 nan 8.370 nan 0.000 0.447 102 N N 0.336 119.058 118.700 0.036 0.000 2.409 102 N HA 0.005 4.745 4.740 0.000 0.000 0.174 102 N C 0.490 176.026 175.510 0.044 0.000 1.037 102 N CA 0.683 53.753 53.050 0.033 0.000 0.898 102 N CB 0.357 38.858 38.487 0.023 0.000 1.010 102 N HN 0.492 nan 8.380 nan 0.000 0.445 103 Q N 0.382 120.215 119.800 0.055 0.000 2.247 103 Q HA 0.239 4.579 4.340 0.000 0.000 0.204 103 Q C 0.217 176.296 176.000 0.132 0.000 0.872 103 Q CA 0.100 55.947 55.803 0.074 0.000 0.951 103 Q CB 0.588 29.358 28.738 0.053 0.000 1.099 103 Q HN 0.402 nan 8.270 nan 0.000 0.501 104 I N -2.104 118.531 120.570 0.109 0.000 2.778 104 I HA 0.465 4.635 4.170 0.000 0.000 0.285 104 I C -2.806 173.348 176.117 0.062 0.000 1.236 104 I CA -2.574 58.791 61.300 0.108 0.000 1.089 104 I CB 0.465 38.513 38.000 0.078 0.000 1.601 104 I HN -0.280 nan 8.210 nan 0.000 0.573 105 P HA 0.200 nan 4.420 nan 0.000 0.272 105 P C 0.406 177.717 177.300 0.018 0.000 1.240 105 P CA -0.191 62.934 63.100 0.042 0.000 0.791 105 P CB 1.107 32.838 31.700 0.052 0.000 0.978 106 L N -0.645 120.585 121.223 0.012 0.000 2.640 106 L HA 0.202 4.542 4.340 0.000 0.000 0.230 106 L C 0.560 177.431 176.870 0.002 0.000 1.123 106 L CA 0.308 55.147 54.840 -0.001 0.000 0.900 106 L CB -0.391 41.668 42.059 0.000 0.000 1.146 106 L HN 0.492 nan 8.230 nan 0.000 0.484 107 T N -3.081 111.480 114.554 0.012 0.000 2.841 107 T HA 0.765 5.115 4.350 0.000 0.000 0.296 107 T C 0.091 174.805 174.700 0.024 0.000 1.166 107 T CA -0.252 61.857 62.100 0.014 0.000 1.007 107 T CB 2.307 71.183 68.868 0.014 0.000 1.253 107 T HN 0.193 nan 8.240 nan 0.000 0.511 108 G N 1.096 109.911 108.800 0.024 0.000 2.725 108 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 108 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 108 G C -2.216 172.710 174.900 0.043 0.000 1.357 108 G CA -0.229 44.890 45.100 0.032 0.000 0.866 108 G HN 0.766 nan 8.290 nan 0.000 0.548 109 P HA 0.043 nan 4.420 nan 0.000 0.219 109 P C 1.128 178.493 177.300 0.108 0.000 1.150 109 P CA 1.273 64.411 63.100 0.064 0.000 0.814 109 P CB 0.016 31.747 31.700 0.052 0.000 0.787 110 N N -1.045 117.731 118.700 0.127 0.000 2.295 110 N HA 0.043 4.783 4.740 0.000 0.000 0.221 110 N C 0.025 175.651 175.510 0.192 0.000 1.129 110 N CA 0.080 53.276 53.050 0.244 0.000 0.836 110 N CB -0.483 38.132 38.487 0.213 0.000 1.040 110 N HN -0.008 nan 8.380 nan 0.000 0.494 111 S N 0.243 115.987 115.700 0.074 0.000 2.558 111 S HA 0.019 4.489 4.470 0.000 0.000 0.291 111 S C 1.331 175.848 174.600 -0.139 0.000 1.306 111 S CA -0.284 57.911 58.200 -0.008 0.000 1.056 111 S CB 0.523 63.717 63.200 -0.009 0.000 0.836 111 S HN 0.209 nan 8.310 nan 0.000 0.504 112 V N 3.519 123.329 119.914 -0.173 0.000 3.542 112 V HA 0.404 4.524 4.120 0.000 0.000 0.296 112 V C 0.239 176.221 176.094 -0.187 0.000 1.364 112 V CA -0.339 61.776 62.300 -0.307 0.000 1.118 112 V CB -0.097 31.554 31.823 -0.287 0.000 0.972 112 V HN 0.548 nan 8.190 nan 0.000 0.430 113 V N 2.756 122.602 119.914 -0.113 0.000 2.529 113 V HA 0.582 4.702 4.120 0.000 0.000 0.292 113 V C 1.659 177.708 176.094 -0.075 0.000 1.028 113 V CA 1.300 63.557 62.300 -0.072 0.000 1.074 113 V CB -0.106 31.692 31.823 -0.041 0.000 0.958 113 V HN 0.930 nan 8.190 nan 0.000 0.481 114 G N 4.127 112.891 108.800 -0.059 0.000 2.175 114 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 114 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 114 G C 0.766 175.637 174.900 -0.049 0.000 0.982 114 G CA 0.234 45.310 45.100 -0.040 0.000 0.641 114 G HN 0.534 nan 8.290 nan 0.000 0.527 115 R N 0.377 120.815 120.500 -0.103 0.000 0.731 115 R HA 0.787 5.127 4.340 0.000 0.000 0.058 115 R C 0.651 176.914 176.300 -0.061 0.000 0.705 115 R CA 0.694 56.717 56.100 -0.128 0.000 2.145 115 R CB -0.517 29.618 30.300 -0.275 0.000 0.622 115 R HN 1.365 nan 8.270 nan 0.000 0.779 116 A N 0.330 123.108 122.820 -0.070 0.000 2.590 116 A HA 0.375 4.695 4.320 0.000 0.000 0.309 116 A C -1.393 176.154 177.584 -0.062 0.000 1.039 116 A CA -0.686 51.323 52.037 -0.047 0.000 0.824 116 A CB 0.466 19.454 19.000 -0.020 0.000 1.247 116 A HN 0.304 nan 8.150 nan 0.000 0.394 117 L N 2.197 123.364 121.223 -0.093 0.000 2.289 117 L HA 0.724 5.064 4.340 0.000 0.000 0.285 117 L C -0.560 176.200 176.870 -0.182 0.000 1.049 117 L CA -0.931 53.809 54.840 -0.166 0.000 0.804 117 L CB 1.769 43.745 42.059 -0.139 0.000 1.195 117 L HN 0.519 nan 8.230 nan 0.000 0.428 118 V N 3.897 123.656 119.914 -0.258 0.000 2.588 118 V HA 0.384 4.504 4.120 0.000 0.000 0.304 118 V C -0.432 175.523 176.094 -0.232 0.000 1.042 118 V CA -0.755 61.357 62.300 -0.314 0.000 0.877 118 V CB 2.429 33.870 31.823 -0.638 0.000 0.996 118 V HN 0.434 nan 8.190 nan 0.000 0.425 119 V N 4.923 124.766 119.914 -0.117 0.000 2.398 119 V HA 0.548 4.668 4.120 0.000 0.000 0.286 119 V C -0.202 175.844 176.094 -0.079 0.000 1.026 119 V CA -0.150 62.181 62.300 0.052 0.000 0.868 119 V CB 1.063 32.970 31.823 0.139 0.000 0.982 119 V HN 0.909 nan 8.190 nan 0.000 0.443 120 H N 3.895 123.058 119.070 0.156 0.000 2.523 120 H HA 0.309 4.865 4.556 0.000 0.000 0.345 120 H C 0.617 176.096 175.328 0.251 0.000 1.261 120 H CA 0.043 56.198 56.048 0.178 0.000 1.343 120 H CB 1.834 31.720 29.762 0.205 0.000 1.650 120 H HN 0.813 nan 8.280 nan 0.000 0.591 121 E N 0.803 121.209 120.200 0.343 0.000 2.170 121 E HA 0.022 4.372 4.350 0.000 0.000 0.191 121 E C -0.167 176.541 176.600 0.180 0.000 0.981 121 E CA 0.414 56.980 56.400 0.277 0.000 0.830 121 E CB 0.417 30.219 29.700 0.171 0.000 0.775 121 E HN 0.359 nan 8.360 nan 0.000 0.470 122 L N 0.749 122.040 121.223 0.112 0.000 2.271 122 L HA 0.381 4.721 4.340 0.000 0.000 0.265 122 L C 0.202 177.051 176.870 -0.036 0.000 1.013 122 L CA -1.096 53.730 54.840 -0.025 0.000 0.820 122 L CB 1.341 43.397 42.059 -0.005 0.000 1.352 122 L HN -0.010 nan 8.230 nan 0.000 0.443 123 E N 0.959 121.116 120.200 -0.072 0.000 2.384 123 E HA -0.044 4.306 4.350 0.000 0.000 0.266 123 E C -1.051 175.569 176.600 0.032 0.000 1.012 123 E CA -0.473 55.910 56.400 -0.029 0.000 0.901 123 E CB 0.878 30.557 29.700 -0.034 0.000 0.967 123 E HN 0.425 nan 8.360 nan 0.000 0.435 124 D N 2.964 123.417 120.400 0.089 0.000 2.348 124 D HA -0.029 4.611 4.640 0.000 0.000 0.253 124 D C 0.058 176.437 176.300 0.132 0.000 1.161 124 D CA -0.376 53.719 54.000 0.158 0.000 0.876 124 D CB 1.054 42.038 40.800 0.308 0.000 1.160 124 D HN 0.496 nan 8.370 nan 0.000 0.459 125 D N 3.001 123.470 120.400 0.115 0.000 2.328 125 D HA -0.022 4.618 4.640 0.000 0.000 0.221 125 D C 0.997 177.371 176.300 0.124 0.000 1.072 125 D CA -0.299 53.756 54.000 0.092 0.000 0.850 125 D CB -0.238 40.594 40.800 0.053 0.000 0.922 125 D HN 0.280 nan 8.370 nan 0.000 0.516 126 L N -0.762 120.585 121.223 0.207 0.000 4.429 126 L HA -0.176 4.164 4.340 0.000 0.000 0.422 126 L C 1.692 178.606 176.870 0.073 0.000 1.149 126 L CA 1.050 55.956 54.840 0.110 0.000 0.972 126 L CB -1.848 40.239 42.059 0.046 0.000 2.059 126 L HN 0.501 nan 8.230 nan 0.000 0.870 127 G N -2.229 106.688 108.800 0.194 0.000 2.284 127 G HA2 -0.325 3.635 3.960 0.000 0.000 0.230 127 G HA3 -0.325 3.635 3.960 0.000 0.000 0.230 127 G C 0.783 175.720 174.900 0.062 0.000 1.021 127 G CA 0.188 45.359 45.100 0.120 0.000 0.619 127 G HN 0.321 nan 8.290 nan 0.000 0.510 128 K N 1.698 122.127 120.400 0.048 0.000 2.589 128 K HA 0.319 4.639 4.320 0.000 0.000 0.204 128 K C 1.752 178.376 176.600 0.041 0.000 1.029 128 K CA 0.649 56.956 56.287 0.033 0.000 1.177 128 K CB 0.295 32.808 32.500 0.022 0.000 0.902 128 K HN 0.498 nan 8.250 nan 0.000 0.501 129 G N 0.656 109.489 108.800 0.056 0.000 2.986 129 G HA2 0.108 4.068 3.960 0.000 0.000 0.213 129 G HA3 0.108 4.068 3.960 0.000 0.000 0.213 129 G C 0.882 175.826 174.900 0.074 0.000 1.156 129 G CA 0.069 45.207 45.100 0.063 0.000 0.763 129 G HN 0.370 nan 8.290 nan 0.000 0.547 130 G N 0.206 109.044 108.800 0.063 0.000 2.412 130 G HA2 -0.291 3.669 3.960 0.000 0.000 0.297 130 G HA3 -0.291 3.669 3.960 0.000 0.000 0.297 130 G C -0.003 174.942 174.900 0.076 0.000 0.965 130 G CA 0.959 46.091 45.100 0.053 0.000 1.134 130 G HN 0.901 nan 8.290 nan 0.000 0.511 131 H N -1.875 117.193 119.070 -0.003 0.000 2.710 131 H HA 0.537 5.093 4.556 0.000 0.000 0.361 131 H C 1.254 176.574 175.328 -0.013 0.000 1.175 131 H CA -0.237 55.806 56.048 -0.008 0.000 1.206 131 H CB 1.236 30.992 29.762 -0.010 0.000 1.750 131 H HN 0.100 nan 8.280 nan 0.000 0.553 132 E N 2.058 122.426 120.200 0.280 0.000 2.153 132 E HA -0.136 4.214 4.350 0.000 0.000 0.194 132 E C 1.078 177.783 176.600 0.176 0.000 0.988 132 E CA 1.173 57.690 56.400 0.194 0.000 0.811 132 E CB 0.106 29.878 29.700 0.119 0.000 0.746 132 E HN 0.682 nan 8.360 nan 0.000 0.466 133 L N 0.135 121.490 121.223 0.219 0.000 2.418 133 L HA -0.013 4.327 4.340 0.000 0.000 0.218 133 L C 2.449 179.256 176.870 -0.106 0.000 1.125 133 L CA 0.091 54.895 54.840 -0.060 0.000 0.835 133 L CB -0.019 41.886 42.059 -0.256 0.000 0.953 133 L HN 0.063 nan 8.230 nan 0.000 0.454 134 S N 0.405 116.089 115.700 -0.026 0.000 2.387 134 S HA -0.154 4.316 4.470 0.000 0.000 0.230 134 S C 1.769 176.374 174.600 0.009 0.000 1.035 134 S CA 1.373 59.569 58.200 -0.007 0.000 1.014 134 S CB -0.158 63.080 63.200 0.063 0.000 0.836 134 S HN 0.368 nan 8.310 nan 0.000 0.466 135 L N 0.686 121.917 121.223 0.013 0.000 2.592 135 L HA 0.076 4.416 4.340 0.000 0.000 0.227 135 L C 2.211 179.105 176.870 0.040 0.000 1.127 135 L CA 0.875 55.735 54.840 0.034 0.000 0.884 135 L CB -0.279 41.793 42.059 0.022 0.000 1.065 135 L HN 0.469 nan 8.230 nan 0.000 0.457 136 T N -6.021 108.508 114.554 -0.041 0.000 3.182 136 T HA -0.046 4.304 4.350 0.000 0.000 0.244 136 T C 1.622 176.121 174.700 -0.335 0.000 0.981 136 T CA 0.787 62.840 62.100 -0.078 0.000 1.182 136 T CB -0.129 68.675 68.868 -0.107 0.000 1.043 136 T HN 0.142 nan 8.240 nan 0.000 0.424 137 T N -1.792 112.491 114.554 -0.453 0.000 3.001 137 T HA 0.478 4.828 4.350 0.000 0.000 0.251 137 T C 1.897 176.169 174.700 -0.714 0.000 1.040 137 T CA 0.922 62.645 62.100 -0.628 0.000 0.985 137 T CB -0.152 68.482 68.868 -0.390 0.000 1.011 137 T HN 1.248 nan 8.240 nan 0.000 0.509 138 G N 2.509 110.863 108.800 -0.743 0.000 2.162 138 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 138 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 138 G C 0.280 175.052 174.900 -0.213 0.000 0.976 138 G CA 0.448 45.285 45.100 -0.438 0.000 0.655 138 G HN 1.003 nan 8.290 nan 0.000 0.533 139 N N -1.636 116.904 118.700 -0.267 0.000 2.725 139 N HA -0.187 4.553 4.740 0.000 0.000 0.251 139 N C 1.288 176.710 175.510 -0.147 0.000 1.031 139 N CA 0.872 53.768 53.050 -0.257 0.000 0.720 139 N CB -1.074 37.192 38.487 -0.368 0.000 0.930 139 N HN 1.492 nan 8.380 nan 0.000 0.543 140 A N 0.522 123.262 122.820 -0.134 0.000 2.251 140 A HA 0.466 4.786 4.320 0.000 0.000 0.209 140 A C 1.468 179.064 177.584 0.020 0.000 1.187 140 A CA 1.498 53.502 52.037 -0.055 0.000 0.823 140 A CB -0.181 18.756 19.000 -0.105 0.000 0.846 140 A HN 1.238 nan 8.150 nan 0.000 0.486 141 G N -1.353 107.447 108.800 0.001 0.000 2.593 141 G HA2 0.190 4.150 3.960 0.000 0.000 0.237 141 G HA3 0.190 4.150 3.960 0.000 0.000 0.237 141 G C 0.598 175.601 174.900 0.171 0.000 1.312 141 G CA -0.284 44.856 45.100 0.067 0.000 0.896 141 G HN 1.441 nan 8.290 nan 0.000 0.574 142 G N -0.678 108.216 108.800 0.157 0.000 2.716 142 G HA2 0.487 4.447 3.960 0.000 0.000 0.251 142 G HA3 0.487 4.447 3.960 0.000 0.000 0.251 142 G C 0.214 175.239 174.900 0.208 0.000 1.224 142 G CA 0.053 45.251 45.100 0.162 0.000 0.891 142 G HN 0.758 nan 8.290 nan 0.000 0.561 143 R N 0.261 120.818 120.500 0.096 0.000 2.265 143 R HA 0.319 4.659 4.340 0.000 0.000 0.328 143 R C 0.911 177.186 176.300 -0.042 0.000 0.969 143 R CA -0.548 55.526 56.100 -0.043 0.000 0.832 143 R CB 1.500 31.733 30.300 -0.111 0.000 1.139 143 R HN 0.384 nan 8.270 nan 0.000 0.457 144 L N 1.450 122.642 121.223 -0.052 0.000 2.162 144 L HA 0.256 4.596 4.340 0.000 0.000 0.205 144 L C 0.649 177.489 176.870 -0.050 0.000 1.086 144 L CA 0.564 55.387 54.840 -0.028 0.000 0.778 144 L CB 0.201 42.253 42.059 -0.011 0.000 0.928 144 L HN 0.693 nan 8.230 nan 0.000 0.446 145 A N -1.340 121.433 122.820 -0.080 0.000 2.597 145 A HA 0.578 4.898 4.320 0.000 0.000 0.292 145 A C -1.287 176.241 177.584 -0.094 0.000 1.057 145 A CA -0.573 51.423 52.037 -0.068 0.000 0.674 145 A CB 0.891 19.865 19.000 -0.044 0.000 1.278 145 A HN 0.195 nan 8.150 nan 0.000 0.416 146 c N -0.912 117.641 118.600 -0.078 0.000 3.321 146 c HA 1.060 5.630 4.570 0.000 0.000 0.329 146 c C 0.097 174.156 174.090 -0.052 0.000 1.394 146 c CA -0.178 56.097 56.329 -0.090 0.000 1.291 146 c CB 1.223 43.650 42.510 -0.138 0.000 1.606 146 c HN 2.479 nan 8.230 nan 0.000 0.463 147 G N -0.043 108.729 108.800 -0.046 0.000 2.742 147 G HA2 0.617 4.577 3.960 0.000 0.000 0.296 147 G HA3 0.617 4.577 3.960 0.000 0.000 0.296 147 G C -1.397 173.486 174.900 -0.028 0.000 1.436 147 G CA -0.490 44.594 45.100 -0.027 0.000 0.928 147 G HN 1.232 nan 8.290 nan 0.000 0.520 148 V N 0.848 120.750 119.914 -0.021 0.000 2.686 148 V HA 0.223 4.343 4.120 0.000 0.000 0.295 148 V C 0.706 176.787 176.094 -0.021 0.000 1.055 148 V CA -0.542 61.746 62.300 -0.020 0.000 1.050 148 V CB 1.550 33.366 31.823 -0.012 0.000 0.984 148 V HN 0.512 nan 8.190 nan 0.000 0.482 149 V N 4.691 124.586 119.914 -0.032 0.000 2.387 149 V HA 0.490 4.610 4.120 0.000 0.000 0.260 149 V C 0.884 176.963 176.094 -0.025 0.000 1.054 149 V CA 0.426 62.707 62.300 -0.031 0.000 0.967 149 V CB 0.474 32.266 31.823 -0.052 0.000 1.036 149 V HN 1.044 nan 8.190 nan 0.000 0.481 150 G N 4.471 113.262 108.800 -0.015 0.000 2.473 150 G HA2 0.679 4.639 3.960 0.000 0.000 0.321 150 G HA3 0.679 4.639 3.960 0.000 0.000 0.321 150 G C -0.731 174.163 174.900 -0.009 0.000 1.200 150 G CA -1.000 44.093 45.100 -0.012 0.000 0.963 150 G HN 0.585 nan 8.290 nan 0.000 0.483 151 L N 0.875 122.093 121.223 -0.008 0.000 2.461 151 L HA 0.419 4.759 4.340 0.000 0.000 0.272 151 L C 0.778 177.646 176.870 -0.003 0.000 1.197 151 L CA -0.094 54.742 54.840 -0.005 0.000 0.836 151 L CB 0.813 42.869 42.059 -0.005 0.000 1.105 151 L HN 0.645 nan 8.230 nan 0.000 0.477 152 T N -0.507 114.046 114.554 -0.002 0.000 2.838 152 T HA 0.672 5.022 4.350 0.000 0.000 0.292 152 T C -2.488 172.212 174.700 -0.000 0.000 1.113 152 T CA -1.354 60.745 62.100 -0.001 0.000 1.008 152 T CB 1.533 70.401 68.868 -0.000 0.000 1.259 152 T HN 0.312 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