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_J 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 0.000 177.588 177.584 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 2.993 117.550 114.554 0.006 0.000 2.817 2 T HA 0.437 4.787 4.350 -0.000 0.000 0.293 2 T C -0.050 174.653 174.700 0.006 0.000 0.964 2 T CA -0.058 62.045 62.100 0.006 0.000 1.085 2 T CB 0.583 69.455 68.868 0.006 0.000 0.921 2 T HN 0.432 nan 8.240 nan 0.000 0.502 3 K N 3.501 123.905 120.400 0.007 0.000 2.164 3 K HA 0.623 4.943 4.320 -0.000 0.000 0.258 3 K C -0.587 176.016 176.600 0.006 0.000 0.951 3 K CA -0.917 55.374 56.287 0.006 0.000 0.844 3 K CB 2.211 34.715 32.500 0.006 0.000 1.099 3 K HN 0.430 nan 8.250 nan 0.000 0.435 4 K N 0.426 120.829 120.400 0.004 0.000 2.426 4 K HA 0.709 5.028 4.320 -0.000 0.000 0.251 4 K C -1.392 175.210 176.600 0.003 0.000 0.941 4 K CA -0.714 55.576 56.287 0.005 0.000 0.808 4 K CB 2.431 34.934 32.500 0.005 0.000 1.265 4 K HN 0.815 nan 8.250 nan 0.000 0.432 5 A N 1.229 124.051 122.820 0.004 0.000 2.587 5 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 5 A C -1.769 175.820 177.584 0.007 0.000 1.087 5 A CA -0.690 51.349 52.037 0.002 0.000 0.692 5 A CB 1.942 20.940 19.000 -0.003 0.000 1.291 5 A HN 0.406 nan 8.150 nan 0.000 0.407 6 V N -0.490 119.427 119.914 0.005 0.000 3.078 6 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 6 V C -0.802 175.297 176.094 0.009 0.000 1.138 6 V CA 0.136 62.441 62.300 0.010 0.000 1.007 6 V CB 2.091 33.917 31.823 0.006 0.000 1.045 6 V HN 2.166 nan 8.190 nan 0.000 0.432 7 A N 4.157 126.987 122.820 0.017 0.000 2.381 7 A HA 0.790 5.110 4.320 -0.000 0.000 0.299 7 A C -1.390 176.203 177.584 0.016 0.000 1.049 7 A CA -0.456 51.590 52.037 0.015 0.000 0.715 7 A CB 1.855 20.869 19.000 0.023 0.000 1.222 7 A HN 0.980 nan 8.150 nan 0.000 0.428 8 V N 3.680 123.597 119.914 0.005 0.000 2.350 8 V HA 0.290 4.410 4.120 -0.000 0.000 0.276 8 V C -0.592 175.502 176.094 -0.001 0.000 1.028 8 V CA -0.363 61.938 62.300 0.002 0.000 0.860 8 V CB 0.838 32.658 31.823 -0.003 0.000 0.990 8 V HN 0.711 nan 8.190 nan 0.000 0.453 9 L N 6.901 128.126 121.223 0.002 0.000 2.290 9 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 9 L C 0.282 177.142 176.870 -0.016 0.000 1.078 9 L CA 0.495 55.332 54.840 -0.004 0.000 0.815 9 L CB 0.639 42.706 42.059 0.013 0.000 1.162 9 L HN 0.588 nan 8.230 nan 0.000 0.435 10 K N 1.384 121.771 120.400 -0.023 0.000 2.495 10 K HA 0.917 5.237 4.320 -0.000 0.000 0.268 10 K C -0.463 176.119 176.600 -0.030 0.000 1.008 10 K CA -0.982 55.291 56.287 -0.024 0.000 0.882 10 K CB 2.774 35.262 32.500 -0.019 0.000 1.443 10 K HN 0.681 nan 8.250 nan 0.000 0.447 11 G N 0.162 108.946 108.800 -0.027 0.000 2.490 11 G HA2 0.090 4.050 3.960 -0.000 0.000 0.308 11 G HA3 0.090 4.050 3.960 -0.000 0.000 0.308 11 G C -1.434 173.454 174.900 -0.019 0.000 1.286 11 G CA -0.686 44.398 45.100 -0.028 0.000 0.825 11 G HN 0.404 nan 8.290 nan 0.000 0.479 12 N N 1.333 120.024 118.700 -0.016 0.000 3.178 12 N HA 0.415 5.155 4.740 -0.000 0.000 0.300 12 N C 0.367 175.873 175.510 -0.006 0.000 1.242 12 N CA 0.654 53.699 53.050 -0.009 0.000 1.192 12 N CB 0.091 38.575 38.487 -0.005 0.000 1.463 12 N HN 0.838 nan 8.380 nan 0.000 0.539 13 S N -0.464 115.231 115.700 -0.008 0.000 3.788 13 S HA 0.249 4.718 4.470 -0.000 0.000 0.287 13 S C -0.476 174.119 174.600 -0.009 0.000 1.117 13 S CA -0.675 57.522 58.200 -0.005 0.000 1.370 13 S CB 0.937 64.135 63.200 -0.003 0.000 1.699 13 S HN 0.111 nan 8.310 nan 0.000 0.418 14 N N 0.304 118.997 118.700 -0.012 0.000 2.365 14 N HA 0.425 5.165 4.740 -0.000 0.000 0.257 14 N C -1.229 174.266 175.510 -0.025 0.000 1.287 14 N CA 0.120 53.160 53.050 -0.015 0.000 0.882 14 N CB 1.377 39.858 38.487 -0.011 0.000 1.250 14 N HN 0.423 nan 8.380 nan 0.000 0.507 15 V N 0.866 120.761 119.914 -0.031 0.000 2.394 15 V HA 0.399 4.518 4.120 -0.000 0.000 0.282 15 V C 0.137 176.207 176.094 -0.041 0.000 1.031 15 V CA -0.376 61.896 62.300 -0.047 0.000 0.881 15 V CB 2.061 33.847 31.823 -0.061 0.000 0.982 15 V HN 0.067 nan 8.190 nan 0.000 0.451 16 E N 1.930 122.105 120.200 -0.043 0.000 2.393 16 E HA 0.831 5.181 4.350 -0.000 0.000 0.273 16 E C -0.218 176.359 176.600 -0.039 0.000 0.918 16 E CA -0.569 55.810 56.400 -0.034 0.000 0.773 16 E CB 2.692 32.376 29.700 -0.028 0.000 1.275 16 E HN 0.893 nan 8.360 nan 0.000 0.451 17 G N -0.143 108.640 108.800 -0.029 0.000 2.506 17 G HA2 0.498 4.458 3.960 -0.000 0.000 0.292 17 G HA3 0.498 4.458 3.960 -0.000 0.000 0.292 17 G C -1.714 173.178 174.900 -0.014 0.000 1.425 17 G CA -0.467 44.615 45.100 -0.030 0.000 0.788 17 G HN 0.325 nan 8.290 nan 0.000 0.490 18 V N -0.471 119.434 119.914 -0.015 0.000 2.735 18 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 18 V C -0.512 175.586 176.094 0.008 0.000 1.061 18 V CA -0.722 61.577 62.300 -0.002 0.000 0.913 18 V CB 1.898 33.716 31.823 -0.008 0.000 1.005 18 V HN 0.721 nan 8.190 nan 0.000 0.428 19 V N 2.698 122.633 119.914 0.035 0.000 2.577 19 V HA 0.649 4.768 4.120 -0.000 0.000 0.303 19 V C -0.021 176.101 176.094 0.046 0.000 1.042 19 V CA -0.470 61.865 62.300 0.058 0.000 0.872 19 V CB 2.332 34.246 31.823 0.152 0.000 0.998 19 V HN 1.040 nan 8.190 nan 0.000 0.423 20 T N 3.023 117.598 114.554 0.035 0.000 2.855 20 T HA 0.881 5.231 4.350 -0.000 0.000 0.281 20 T C -0.978 173.743 174.700 0.035 0.000 1.007 20 T CA -0.655 61.461 62.100 0.027 0.000 1.009 20 T CB 1.598 70.475 68.868 0.014 0.000 0.983 20 T HN 0.238 nan 8.240 nan 0.000 0.455 21 L N 2.470 123.710 121.223 0.028 0.000 2.381 21 L HA 0.811 5.151 4.340 -0.000 0.000 0.268 21 L C 0.067 176.949 176.870 0.019 0.000 0.997 21 L CA -0.550 54.307 54.840 0.029 0.000 0.818 21 L CB 2.393 44.469 42.059 0.027 0.000 1.310 21 L HN 1.075 nan 8.230 nan 0.000 0.416 22 S N 1.496 117.208 115.700 0.020 0.000 2.541 22 S HA 0.893 5.363 4.470 -0.000 0.000 0.271 22 S C -1.183 173.427 174.600 0.017 0.000 1.133 22 S CA -0.770 57.440 58.200 0.015 0.000 0.876 22 S CB 2.110 65.317 63.200 0.013 0.000 1.105 22 S HN 0.698 nan 8.310 nan 0.000 0.470 23 Q N 0.581 120.389 119.800 0.014 0.000 2.418 23 Q HA 0.618 4.957 4.340 -0.000 0.000 0.282 23 Q C -2.259 173.748 176.000 0.012 0.000 1.044 23 Q CA -0.843 54.969 55.803 0.015 0.000 0.813 23 Q CB 1.933 30.682 28.738 0.018 0.000 1.428 23 Q HN 0.669 nan 8.270 nan 0.000 0.402 24 D N 3.041 123.448 120.400 0.012 0.000 2.481 24 D HA 0.304 4.943 4.640 -0.000 0.000 0.246 24 D C -0.681 175.626 176.300 0.011 0.000 1.109 24 D CA -0.128 53.879 54.000 0.010 0.000 0.845 24 D CB 1.104 41.909 40.800 0.009 0.000 1.160 24 D HN 0.697 nan 8.370 nan 0.000 0.534 25 D N 1.649 122.055 120.400 0.011 0.000 3.555 25 D HA -0.248 4.392 4.640 -0.000 0.000 0.215 25 D C 0.567 176.876 176.300 0.014 0.000 1.480 25 D CA 0.381 54.388 54.000 0.011 0.000 1.126 25 D CB -0.686 40.120 40.800 0.010 0.000 0.676 25 D HN 0.575 nan 8.370 nan 0.000 0.824 26 D N 1.219 121.627 120.400 0.014 0.000 2.392 26 D HA 0.141 4.781 4.640 -0.000 0.000 0.228 26 D C 1.054 177.363 176.300 0.016 0.000 1.003 26 D CA 1.245 55.254 54.000 0.016 0.000 0.917 26 D CB -0.477 40.332 40.800 0.014 0.000 0.890 26 D HN 0.576 nan 8.370 nan 0.000 0.532 27 G N 0.281 109.090 108.800 0.015 0.000 2.794 27 G HA2 0.200 4.160 3.960 -0.000 0.000 0.249 27 G HA3 0.200 4.160 3.960 -0.000 0.000 0.249 27 G C -2.253 172.659 174.900 0.019 0.000 1.236 27 G CA -0.916 44.194 45.100 0.015 0.000 0.880 27 G HN 0.180 nan 8.290 nan 0.000 0.586 28 P HA 0.246 nan 4.420 nan 0.000 0.274 28 P C -0.108 177.207 177.300 0.025 0.000 1.237 28 P CA -0.160 62.954 63.100 0.023 0.000 0.793 28 P CB 0.707 32.420 31.700 0.021 0.000 0.977 29 T N 1.259 115.831 114.554 0.030 0.000 2.771 29 T HA 0.315 4.664 4.350 -0.000 0.000 0.291 29 T C 0.009 174.731 174.700 0.035 0.000 0.954 29 T CA -0.232 61.887 62.100 0.032 0.000 1.045 29 T CB -0.114 68.775 68.868 0.036 0.000 0.917 29 T HN 0.223 nan 8.240 nan 0.000 0.484 30 T N 3.276 117.848 114.554 0.031 0.000 2.771 30 T HA 0.449 4.798 4.350 -0.000 0.000 0.291 30 T C -0.045 174.679 174.700 0.040 0.000 0.954 30 T CA -0.521 61.598 62.100 0.032 0.000 1.045 30 T CB 0.748 69.629 68.868 0.022 0.000 0.917 30 T HN 0.325 nan 8.240 nan 0.000 0.484 31 V N 5.154 125.100 119.914 0.052 0.000 2.409 31 V HA 0.382 4.501 4.120 -0.000 0.000 0.291 31 V C -0.210 175.911 176.094 0.045 0.000 1.020 31 V CA -1.031 61.312 62.300 0.071 0.000 0.848 31 V CB 1.416 33.316 31.823 0.129 0.000 0.990 31 V HN 0.799 nan 8.190 nan 0.000 0.430 32 N N 3.875 122.593 118.700 0.030 0.000 2.444 32 N HA 0.498 5.238 4.740 -0.000 0.000 0.262 32 N C -0.880 174.618 175.510 -0.021 0.000 0.974 32 N CA -0.243 52.805 53.050 -0.002 0.000 0.933 32 N CB 2.482 40.967 38.487 -0.004 0.000 1.137 32 N HN 0.360 nan 8.380 nan 0.000 0.498 33 V N 2.438 122.304 119.914 -0.079 0.000 2.483 33 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 33 V C 0.192 176.206 176.094 -0.133 0.000 1.035 33 V CA -0.692 61.517 62.300 -0.153 0.000 0.896 33 V CB 1.763 33.360 31.823 -0.377 0.000 0.986 33 V HN 0.590 nan 8.190 nan 0.000 0.447 34 R N 4.444 124.878 120.500 -0.111 0.000 2.507 34 R HA 0.687 5.026 4.340 -0.000 0.000 0.298 34 R C -1.736 174.508 176.300 -0.093 0.000 1.087 34 R CA -0.167 55.877 56.100 -0.092 0.000 0.917 34 R CB 0.944 31.209 30.300 -0.057 0.000 1.173 34 R HN 0.747 nan 8.270 nan 0.000 0.472 35 I N 3.451 123.952 120.570 -0.115 0.000 2.533 35 I HA 0.432 4.601 4.170 -0.000 0.000 0.290 35 I C -0.191 175.867 176.117 -0.099 0.000 1.056 35 I CA -0.817 60.418 61.300 -0.109 0.000 1.057 35 I CB 2.526 40.438 38.000 -0.148 0.000 1.240 35 I HN 0.682 nan 8.210 nan 0.000 0.423 36 T N 0.473 114.980 114.554 -0.079 0.000 2.930 36 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 36 T C 0.677 175.336 174.700 -0.068 0.000 1.052 36 T CA -0.036 62.024 62.100 -0.067 0.000 1.017 36 T CB 1.870 70.710 68.868 -0.047 0.000 1.137 36 T HN 1.091 nan 8.240 nan 0.000 0.511 37 G N 0.501 109.267 108.800 -0.057 0.000 2.143 37 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.249 37 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.249 37 G C -0.092 174.772 174.900 -0.061 0.000 0.981 37 G CA 0.137 45.208 45.100 -0.048 0.000 0.665 37 G HN 0.877 nan 8.290 nan 0.000 0.528 38 L N 0.617 121.779 121.223 -0.100 0.000 2.418 38 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 38 L C 1.234 178.098 176.870 -0.010 0.000 1.143 38 L CA -0.371 54.375 54.840 -0.158 0.000 0.809 38 L CB 1.188 43.020 42.059 -0.377 0.000 1.124 38 L HN 0.312 nan 8.230 nan 0.000 0.456 39 A N 3.225 126.115 122.820 0.116 0.000 2.425 39 A HA 0.466 4.785 4.320 -0.000 0.000 0.249 39 A C -2.294 175.425 177.584 0.224 0.000 1.084 39 A CA -1.202 50.932 52.037 0.161 0.000 0.781 39 A CB -0.392 18.712 19.000 0.173 0.000 1.019 39 A HN 0.410 nan 8.150 nan 0.000 0.490 40 P HA 0.411 nan 4.420 nan 0.000 0.266 40 P C 0.698 178.056 177.300 0.096 0.000 1.195 40 P CA 1.458 64.615 63.100 0.096 0.000 0.768 40 P CB 0.683 32.412 31.700 0.049 0.000 0.838 41 G N 0.945 109.799 108.800 0.091 0.000 2.298 41 G HA2 0.062 4.022 3.960 -0.000 0.000 0.309 41 G HA3 0.062 4.022 3.960 -0.000 0.000 0.309 41 G C -1.908 173.015 174.900 0.039 0.000 1.279 41 G CA -0.930 44.187 45.100 0.028 0.000 1.042 41 G HN 0.473 nan 8.290 nan 0.000 0.480 42 L N 1.518 122.699 121.223 -0.070 0.000 2.334 42 L HA 0.704 5.043 4.340 -0.000 0.000 0.277 42 L C 0.257 176.999 176.870 -0.215 0.000 1.075 42 L CA -0.332 54.482 54.840 -0.044 0.000 0.804 42 L CB 1.352 43.399 42.059 -0.020 0.000 1.174 42 L HN 0.625 nan 8.230 nan 0.000 0.438 43 H N 1.231 120.326 119.070 0.041 0.000 2.856 43 H HA 0.359 4.914 4.556 -0.000 0.000 0.355 43 H C -0.151 175.227 175.328 0.083 0.000 1.079 43 H CA -0.768 55.320 56.048 0.067 0.000 1.240 43 H CB 1.957 31.751 29.762 0.054 0.000 1.701 43 H HN 0.731 nan 8.280 nan 0.000 0.527 44 G N 1.709 110.635 108.800 0.209 0.000 2.380 44 G HA2 0.240 4.200 3.960 -0.000 0.000 0.242 44 G HA3 0.240 4.200 3.960 -0.000 0.000 0.242 44 G C -1.007 173.913 174.900 0.034 0.000 1.298 44 G CA 0.101 45.238 45.100 0.062 0.000 0.878 44 G HN 0.372 nan 8.290 nan 0.000 0.542 45 F N 2.825 122.479 119.950 -0.494 0.000 2.671 45 F HA 0.517 5.043 4.527 -0.000 0.000 0.332 45 F C -0.594 174.967 175.800 -0.398 0.000 1.189 45 F CA -0.966 56.864 58.000 -0.283 0.000 0.988 45 F CB 1.172 40.109 39.000 -0.105 0.000 1.258 45 F HN 0.620 nan 8.300 nan 0.000 0.471 46 H N 4.455 123.374 119.070 -0.253 0.000 2.895 46 H HA 0.537 5.093 4.556 -0.000 0.000 0.373 46 H C -1.478 173.722 175.328 -0.214 0.000 1.174 46 H CA -1.150 54.743 56.048 -0.257 0.000 1.144 46 H CB 2.557 32.072 29.762 -0.412 0.000 1.793 46 H HN 0.674 nan 8.280 nan 0.000 0.551 47 L N 3.190 124.398 121.223 -0.026 0.000 2.257 47 L HA 0.278 4.618 4.340 -0.000 0.000 0.290 47 L C -0.410 176.542 176.870 0.138 0.000 1.044 47 L CA -0.242 54.606 54.840 0.014 0.000 0.810 47 L CB -0.069 41.977 42.059 -0.023 0.000 1.193 47 L HN 0.638 nan 8.230 nan 0.000 0.425 48 H N 2.813 121.880 119.070 -0.005 0.000 2.499 48 H HA 0.093 4.649 4.556 -0.000 0.000 0.352 48 H C 0.137 175.430 175.328 -0.057 0.000 1.237 48 H CA -0.512 55.564 56.048 0.047 0.000 1.343 48 H CB 1.678 31.491 29.762 0.084 0.000 1.578 48 H HN 0.668 nan 8.280 nan 0.000 0.577 49 E N 0.673 120.864 120.200 -0.016 0.000 2.051 49 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 49 E C -0.469 175.851 176.600 -0.466 0.000 0.991 49 E CA 1.388 57.596 56.400 -0.321 0.000 0.799 49 E CB 0.274 29.528 29.700 -0.744 0.000 0.748 49 E HN 0.324 nan 8.360 nan 0.000 0.449 50 Y N -1.882 118.455 120.300 0.062 0.000 2.468 50 Y HA 0.465 5.014 4.550 -0.001 0.000 0.342 50 Y C 0.873 176.772 175.900 -0.001 0.000 1.021 50 Y CA -0.840 57.273 58.100 0.020 0.000 1.079 50 Y CB 1.902 40.381 38.460 0.032 0.000 1.226 50 Y HN -0.112 nan 8.280 nan 0.000 0.460 51 G N 0.560 109.454 108.800 0.157 0.000 3.379 51 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.253 51 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.253 51 G C -0.463 174.473 174.900 0.060 0.000 1.262 51 G CA -0.107 45.034 45.100 0.067 0.000 0.959 51 G HN 0.483 nan 8.290 nan 0.000 0.524 52 D N 0.884 121.337 120.400 0.090 0.000 2.280 52 D HA 0.261 4.901 4.640 -0.000 0.000 0.243 52 D C 1.063 177.379 176.300 0.027 0.000 1.129 52 D CA -0.178 53.845 54.000 0.038 0.000 0.848 52 D CB 1.288 42.094 40.800 0.010 0.000 1.107 52 D HN 0.074 nan 8.370 nan 0.000 0.471 53 T N -0.524 114.034 114.554 0.007 0.000 3.228 53 T HA 0.054 4.404 4.350 -0.000 0.000 0.278 53 T C 1.561 176.258 174.700 -0.005 0.000 1.014 53 T CA 0.105 62.204 62.100 -0.001 0.000 0.904 53 T CB -0.074 68.789 68.868 -0.009 0.000 1.110 53 T HN 0.360 nan 8.240 nan 0.000 0.541 54 T N 0.621 115.172 114.554 -0.006 0.000 2.622 54 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 54 T C 1.366 176.061 174.700 -0.007 0.000 1.047 54 T CA 1.484 63.578 62.100 -0.009 0.000 1.159 54 T CB -0.679 68.180 68.868 -0.014 0.000 0.863 54 T HN 0.399 nan 8.240 nan 0.000 0.422 55 N N 2.060 120.758 118.700 -0.004 0.000 2.994 55 N HA 0.386 5.125 4.740 -0.000 0.000 0.306 55 N C 0.793 176.303 175.510 0.000 0.000 1.348 55 N CA 0.727 53.776 53.050 -0.001 0.000 1.109 55 N CB -0.519 37.969 38.487 0.002 0.000 1.415 55 N HN 0.796 nan 8.380 nan 0.000 0.529 56 G N 0.217 109.014 108.800 -0.005 0.000 2.528 56 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.262 56 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.262 56 G C 0.901 175.792 174.900 -0.016 0.000 1.200 56 G CA 0.046 45.141 45.100 -0.010 0.000 0.951 56 G HN 0.433 nan 8.290 nan 0.000 0.566 57 c N 1.059 119.643 118.600 -0.026 0.000 2.618 57 c HA 0.277 4.847 4.570 -0.000 0.000 0.264 57 c C 2.936 177.008 174.090 -0.030 0.000 1.334 57 c CA 1.343 57.640 56.329 -0.052 0.000 1.731 57 c CB -1.035 41.421 42.510 -0.090 0.000 1.852 57 c HN 0.530 nan 8.230 nan 0.000 0.566 58 M N 0.850 120.453 119.600 0.006 0.000 2.349 58 M HA -0.027 4.452 4.480 -0.000 0.000 0.266 58 M C 2.060 178.398 176.300 0.064 0.000 1.076 58 M CA 1.220 56.544 55.300 0.040 0.000 1.126 58 M CB -1.185 31.438 32.600 0.038 0.000 1.392 58 M HN 0.321 nan 8.290 nan 0.000 0.440 59 S N 0.062 115.791 115.700 0.048 0.000 2.555 59 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 59 S C 1.740 176.416 174.600 0.128 0.000 0.978 59 S CA 1.245 59.481 58.200 0.061 0.000 0.934 59 S CB -0.890 62.324 63.200 0.024 0.000 0.766 59 S HN 0.638 nan 8.310 nan 0.000 0.533 60 T N -0.807 113.825 114.554 0.130 0.000 3.118 60 T HA 0.439 4.789 4.350 -0.000 0.000 0.260 60 T C 1.276 176.167 174.700 0.318 0.000 1.139 60 T CA 0.414 62.628 62.100 0.190 0.000 1.085 60 T CB -0.589 68.312 68.868 0.055 0.000 0.934 60 T HN 0.697 nan 8.240 nan 0.000 0.518 61 G N 1.313 110.304 108.800 0.319 0.000 2.593 61 G HA2 0.186 4.145 3.960 -0.000 0.000 0.237 61 G HA3 0.186 4.145 3.960 -0.000 0.000 0.237 61 G C 0.131 175.193 174.900 0.270 0.000 1.312 61 G CA -0.282 45.008 45.100 0.316 0.000 0.896 61 G HN 1.124 nan 8.290 nan 0.000 0.574 62 A N -1.117 121.750 122.820 0.080 0.000 2.301 62 A HA 0.736 5.056 4.320 -0.000 0.000 0.287 62 A C 0.476 177.924 177.584 -0.228 0.000 1.274 62 A CA 0.297 52.269 52.037 -0.107 0.000 0.865 62 A CB 0.060 18.938 19.000 -0.203 0.000 1.324 62 A HN 1.018 nan 8.150 nan 0.000 0.508 63 H N -0.926 117.837 119.070 -0.512 0.000 2.848 63 H HA 0.154 4.710 4.556 0.000 0.000 0.341 63 H C -0.519 174.628 175.328 -0.301 0.000 1.060 63 H CA -0.377 55.374 56.048 -0.495 0.000 1.444 63 H CB 0.374 29.905 29.762 -0.385 0.000 1.446 63 H HN 0.490 nan 8.280 nan 0.000 0.583 64 F N 3.546 123.402 119.950 -0.156 0.000 2.593 64 F HA -0.083 4.444 4.527 -0.000 0.000 0.393 64 F C 0.275 176.001 175.800 -0.124 0.000 1.037 64 F CA -0.113 57.798 58.000 -0.149 0.000 1.195 64 F CB -0.040 38.904 39.000 -0.092 0.000 1.034 64 F HN 0.514 nan 8.300 nan 0.000 0.552 65 N N 7.588 125.946 118.700 -0.570 0.000 2.687 65 N HA 0.339 5.079 4.740 -0.000 0.000 0.275 65 N C -2.235 173.005 175.510 -0.450 0.000 1.789 65 N CA -1.576 51.201 53.050 -0.455 0.000 0.806 65 N CB 0.545 38.819 38.487 -0.355 0.000 1.256 65 N HN 0.177 nan 8.380 nan 0.000 0.500 66 P HA 0.007 nan 4.420 nan 0.000 0.218 66 P C 0.321 177.496 177.300 -0.210 0.000 1.149 66 P CA 1.051 63.903 63.100 -0.415 0.000 0.817 66 P CB 0.344 31.779 31.700 -0.442 0.000 0.785 67 N N -0.383 118.210 118.700 -0.178 0.000 2.322 67 N HA 0.036 4.776 4.740 -0.000 0.000 0.194 67 N C -0.147 175.326 175.510 -0.061 0.000 1.126 67 N CA 0.066 53.059 53.050 -0.095 0.000 0.845 67 N CB -0.260 38.182 38.487 -0.076 0.000 0.976 67 N HN 0.164 nan 8.380 nan 0.000 0.475 68 K N 0.776 121.136 120.400 -0.067 0.000 3.490 68 K HA -0.184 4.136 4.320 -0.000 0.000 0.273 68 K C -0.356 176.248 176.600 0.006 0.000 0.916 68 K CA 0.541 56.810 56.287 -0.031 0.000 0.718 68 K CB -1.563 30.917 32.500 -0.034 0.000 1.477 68 K HN 0.305 nan 8.250 nan 0.000 0.452 69 L N -0.677 120.575 121.223 0.049 0.000 2.341 69 L HA 0.450 4.790 4.340 -0.000 0.000 0.267 69 L C 1.299 178.206 176.870 0.062 0.000 1.022 69 L CA -1.031 53.825 54.840 0.028 0.000 0.844 69 L CB 1.247 43.292 42.059 -0.023 0.000 1.436 69 L HN 0.265 nan 8.230 nan 0.000 0.483 70 T N -3.804 110.710 114.554 -0.066 0.000 2.912 70 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 70 T C -0.272 174.117 174.700 -0.518 0.000 0.989 70 T CA -0.537 61.478 62.100 -0.142 0.000 0.995 70 T CB 1.013 69.843 68.868 -0.064 0.000 1.077 70 T HN 0.498 nan 8.240 nan 0.000 0.531 71 H N -0.683 118.027 119.070 -0.601 0.000 2.897 71 H HA 0.524 5.080 4.556 -0.000 0.000 0.347 71 H C 0.470 175.621 175.328 -0.295 0.000 1.068 71 H CA 1.513 57.204 56.048 -0.594 0.000 1.426 71 H CB -0.111 29.510 29.762 -0.235 0.000 1.410 71 H HN 1.055 nan 8.280 nan 0.000 0.597 72 G N 1.578 109.902 108.800 -0.793 0.000 2.721 72 G HA2 0.588 4.548 3.960 -0.000 0.000 0.296 72 G HA3 0.588 4.548 3.960 -0.000 0.000 0.296 72 G C -1.331 173.296 174.900 -0.455 0.000 1.383 72 G CA -0.419 44.401 45.100 -0.466 0.000 0.788 72 G HN 0.874 nan 8.290 nan 0.000 0.500 73 A N -0.269 122.424 122.820 -0.212 0.000 2.287 73 A HA 0.729 5.048 4.320 -0.000 0.000 0.273 73 A C -1.255 176.277 177.584 -0.088 0.000 1.091 73 A CA -1.076 50.892 52.037 -0.115 0.000 0.817 73 A CB 0.673 19.643 19.000 -0.050 0.000 1.069 73 A HN 0.324 nan 8.150 nan 0.000 0.492 74 P HA -0.086 nan 4.420 nan 0.000 0.218 74 P C 1.287 178.576 177.300 -0.018 0.000 1.148 74 P CA 1.882 64.975 63.100 -0.013 0.000 0.822 74 P CB 0.168 31.881 31.700 0.022 0.000 0.784 75 G N -1.721 107.068 108.800 -0.019 0.000 2.985 75 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.209 75 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.209 75 G C 0.215 175.098 174.900 -0.027 0.000 1.165 75 G CA -0.048 45.042 45.100 -0.016 0.000 0.776 75 G HN 0.181 nan 8.290 nan 0.000 0.541 76 D N -0.166 120.207 120.400 -0.044 0.000 2.358 76 D HA 0.247 4.887 4.640 -0.000 0.000 0.244 76 D C 1.182 177.452 176.300 -0.051 0.000 1.163 76 D CA -0.256 53.712 54.000 -0.052 0.000 0.945 76 D CB 1.214 41.968 40.800 -0.078 0.000 1.152 76 D HN -0.030 nan 8.370 nan 0.000 0.451 77 E N -0.072 120.099 120.200 -0.047 0.000 2.086 77 E HA 0.123 4.473 4.350 -0.000 0.000 0.190 77 E C 0.132 176.700 176.600 -0.054 0.000 0.975 77 E CA 0.524 56.899 56.400 -0.042 0.000 0.813 77 E CB 0.160 29.840 29.700 -0.033 0.000 0.768 77 E HN 0.397 nan 8.360 nan 0.000 0.457 78 I N 2.728 123.257 120.570 -0.068 0.000 2.291 78 I HA 0.323 4.492 4.170 -0.000 0.000 0.290 78 I C -0.472 175.561 176.117 -0.140 0.000 1.050 78 I CA -0.325 60.923 61.300 -0.087 0.000 1.245 78 I CB 0.460 38.415 38.000 -0.076 0.000 1.405 78 I HN 0.021 nan 8.210 nan 0.000 0.478 79 R N 2.951 123.358 120.500 -0.155 0.000 2.687 79 R HA 0.453 4.793 4.340 -0.000 0.000 0.265 79 R C -1.335 174.872 176.300 -0.156 0.000 1.048 79 R CA -1.087 54.873 56.100 -0.233 0.000 0.884 79 R CB 0.923 31.117 30.300 -0.177 0.000 1.258 79 R HN 0.397 nan 8.270 nan 0.000 0.469 80 H N 0.226 119.250 119.070 -0.077 0.000 2.707 80 H HA 0.238 4.794 4.556 -0.001 0.000 0.359 80 H C 1.139 176.425 175.328 -0.069 0.000 1.113 80 H CA 0.134 56.141 56.048 -0.069 0.000 1.422 80 H CB 1.502 31.267 29.762 0.004 0.000 1.443 80 H HN 0.822 nan 8.280 nan 0.000 0.591 81 A N 2.854 125.684 122.820 0.018 0.000 1.978 81 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 81 A C 2.372 180.032 177.584 0.126 0.000 1.170 81 A CA 1.674 53.725 52.037 0.023 0.000 0.636 81 A CB -0.850 18.106 19.000 -0.074 0.000 0.810 81 A HN 0.884 nan 8.150 nan 0.000 0.448 82 G N -0.842 108.055 108.800 0.162 0.000 2.985 82 G HA2 0.164 4.124 3.960 -0.000 0.000 0.209 82 G HA3 0.164 4.124 3.960 -0.000 0.000 0.209 82 G C -0.388 174.554 174.900 0.071 0.000 1.165 82 G CA 0.024 45.209 45.100 0.142 0.000 0.776 82 G HN 0.340 nan 8.290 nan 0.000 0.541 83 D N 0.978 121.425 120.400 0.078 0.000 2.402 83 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 83 D C 1.309 177.668 176.300 0.098 0.000 1.226 83 D CA -0.023 54.025 54.000 0.079 0.000 0.918 83 D CB 1.200 41.955 40.800 -0.076 0.000 1.043 83 D HN 0.132 nan 8.370 nan 0.000 0.506 84 L N 1.080 122.393 121.223 0.150 0.000 2.607 84 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 84 L C 1.536 178.502 176.870 0.160 0.000 1.123 84 L CA -0.014 54.909 54.840 0.139 0.000 0.890 84 L CB -0.238 41.917 42.059 0.159 0.000 1.103 84 L HN 0.548 nan 8.230 nan 0.000 0.468 85 G N 0.732 109.637 108.800 0.176 0.000 2.503 85 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 85 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 85 G C -0.430 174.553 174.900 0.138 0.000 1.179 85 G CA -0.544 44.647 45.100 0.151 0.000 0.944 85 G HN 0.205 nan 8.290 nan 0.000 0.580 86 N N -0.099 118.668 118.700 0.112 0.000 2.384 86 N HA 0.682 5.422 4.740 -0.000 0.000 0.301 86 N C -1.057 174.495 175.510 0.071 0.000 1.133 86 N CA -0.425 52.684 53.050 0.099 0.000 0.853 86 N CB 1.895 40.428 38.487 0.078 0.000 1.241 86 N HN 0.402 nan 8.380 nan 0.000 0.502 87 I N 1.241 121.848 120.570 0.063 0.000 2.474 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 87 I C -0.438 175.700 176.117 0.035 0.000 1.005 87 I CA -0.941 60.346 61.300 -0.022 0.000 1.113 87 I CB 1.769 39.676 38.000 -0.156 0.000 1.289 87 I HN 0.148 nan 8.210 nan 0.000 0.436 88 V N 6.277 126.194 119.914 0.006 0.000 2.407 88 V HA 0.706 4.826 4.120 -0.000 0.000 0.278 88 V C 0.323 176.435 176.094 0.030 0.000 1.037 88 V CA -0.807 61.515 62.300 0.037 0.000 0.900 88 V CB 1.100 32.933 31.823 0.017 0.000 0.983 88 V HN 0.828 nan 8.190 nan 0.000 0.459 89 A N 4.742 127.612 122.820 0.084 0.000 2.274 89 A HA 0.665 4.984 4.320 -0.000 0.000 0.309 89 A C 0.334 177.939 177.584 0.035 0.000 1.226 89 A CA -0.681 51.380 52.037 0.040 0.000 0.853 89 A CB 0.280 19.311 19.000 0.051 0.000 1.146 89 A HN 0.972 nan 8.150 nan 0.000 0.518 90 N N 2.030 120.734 118.700 0.008 0.000 2.328 90 N HA 0.353 5.093 4.740 -0.000 0.000 0.277 90 N C 1.002 176.519 175.510 0.011 0.000 1.286 90 N CA 0.160 53.214 53.050 0.007 0.000 0.949 90 N CB 0.190 38.674 38.487 -0.004 0.000 1.136 90 N HN 0.492 nan 8.380 nan 0.000 0.550 91 A N -1.427 121.398 122.820 0.007 0.000 2.121 91 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 91 A C 0.981 178.569 177.584 0.006 0.000 1.154 91 A CA 1.159 53.201 52.037 0.009 0.000 0.679 91 A CB -0.532 18.472 19.000 0.006 0.000 0.795 91 A HN 0.678 nan 8.150 nan 0.000 0.458 92 D N -1.290 119.110 120.400 0.000 0.000 2.349 92 D HA 0.239 4.879 4.640 -0.000 0.000 0.214 92 D C 1.240 177.535 176.300 -0.008 0.000 1.063 92 D CA 1.022 55.019 54.000 -0.004 0.000 0.847 92 D CB 0.278 41.073 40.800 -0.009 0.000 0.933 92 D HN 0.547 nan 8.370 nan 0.000 0.513 93 G N 0.639 109.436 108.800 -0.006 0.000 2.132 93 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.228 93 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.228 93 G C 0.112 174.987 174.900 -0.041 0.000 1.000 93 G CA 0.063 45.154 45.100 -0.015 0.000 0.693 93 G HN 0.240 nan 8.290 nan 0.000 0.515 94 V N 0.174 120.066 119.914 -0.037 0.000 2.555 94 V HA 0.851 4.971 4.120 -0.000 0.000 0.302 94 V C 0.403 176.462 176.094 -0.059 0.000 1.038 94 V CA -0.226 62.042 62.300 -0.053 0.000 0.887 94 V CB 1.886 33.684 31.823 -0.041 0.000 0.991 94 V HN 1.276 nan 8.190 nan 0.000 0.434 95 A N 4.014 126.780 122.820 -0.089 0.000 2.310 95 A HA 0.754 5.074 4.320 -0.000 0.000 0.304 95 A C -0.436 177.079 177.584 -0.114 0.000 1.231 95 A CA -0.490 51.487 52.037 -0.100 0.000 0.799 95 A CB 0.575 19.493 19.000 -0.136 0.000 1.162 95 A HN 0.826 nan 8.150 nan 0.000 0.486 96 E N 0.983 121.130 120.200 -0.088 0.000 2.199 96 E HA 0.615 4.965 4.350 -0.000 0.000 0.265 96 E C -1.517 175.036 176.600 -0.080 0.000 0.882 96 E CA -0.513 55.836 56.400 -0.085 0.000 0.759 96 E CB 2.395 32.060 29.700 -0.058 0.000 1.148 96 E HN 0.527 nan 8.360 nan 0.000 0.412 97 V N 2.318 122.177 119.914 -0.092 0.000 3.174 97 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 97 V C -1.624 174.432 176.094 -0.064 0.000 1.554 97 V CA -0.377 61.880 62.300 -0.073 0.000 1.016 97 V CB 2.628 34.403 31.823 -0.081 0.000 1.197 97 V HN 0.671 nan 8.190 nan 0.000 0.453 98 T N 6.523 121.057 114.554 -0.033 0.000 2.779 98 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 98 T C -0.622 174.080 174.700 0.003 0.000 0.987 98 T CA -0.225 61.867 62.100 -0.014 0.000 0.966 98 T CB 0.895 69.759 68.868 -0.007 0.000 0.933 98 T HN 0.558 nan 8.240 nan 0.000 0.442 99 L N 2.687 123.924 121.223 0.024 0.000 2.333 99 L HA 0.849 5.189 4.340 -0.000 0.000 0.269 99 L C -0.597 176.301 176.870 0.047 0.000 1.010 99 L CA -1.265 53.601 54.840 0.044 0.000 0.818 99 L CB 1.845 43.954 42.059 0.084 0.000 1.306 99 L HN 0.276 nan 8.230 nan 0.000 0.430 100 V N 0.454 120.393 119.914 0.042 0.000 2.680 100 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 100 V C -1.234 174.886 176.094 0.042 0.000 1.052 100 V CA -0.384 61.939 62.300 0.039 0.000 0.908 100 V CB 2.211 34.050 31.823 0.027 0.000 1.001 100 V HN 0.789 nan 8.190 nan 0.000 0.431 101 D N 1.635 122.060 120.400 0.043 0.000 2.661 101 D HA 0.415 5.055 4.640 -0.000 0.000 0.228 101 D C 0.310 176.633 176.300 0.039 0.000 1.210 101 D CA -0.464 53.562 54.000 0.043 0.000 0.826 101 D CB 1.889 42.722 40.800 0.056 0.000 1.542 101 D HN 0.312 nan 8.370 nan 0.000 0.447 102 N N 0.269 118.989 118.700 0.034 0.000 2.409 102 N HA 0.004 4.744 4.740 -0.000 0.000 0.174 102 N C 0.456 175.990 175.510 0.041 0.000 1.037 102 N CA 0.673 53.741 53.050 0.031 0.000 0.898 102 N CB 0.357 38.857 38.487 0.021 0.000 1.010 102 N HN 0.487 nan 8.380 nan 0.000 0.445 103 Q N 0.383 120.214 119.800 0.052 0.000 2.247 103 Q HA 0.245 4.585 4.340 -0.000 0.000 0.204 103 Q C 0.179 176.254 176.000 0.124 0.000 0.872 103 Q CA 0.093 55.938 55.803 0.069 0.000 0.951 103 Q CB 0.605 29.372 28.738 0.047 0.000 1.099 103 Q HN 0.394 nan 8.270 nan 0.000 0.501 104 I N -2.125 118.507 120.570 0.104 0.000 2.778 104 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 104 I C -2.837 173.318 176.117 0.064 0.000 1.236 104 I CA -2.596 58.769 61.300 0.108 0.000 1.089 104 I CB 0.548 38.595 38.000 0.080 0.000 1.601 104 I HN -0.281 nan 8.210 nan 0.000 0.573 105 P HA 0.211 nan 4.420 nan 0.000 0.272 105 P C 0.373 177.685 177.300 0.021 0.000 1.240 105 P CA -0.196 62.930 63.100 0.043 0.000 0.791 105 P CB 1.116 32.847 31.700 0.052 0.000 0.978 106 L N -0.538 120.693 121.223 0.014 0.000 2.667 106 L HA 0.206 4.546 4.340 -0.000 0.000 0.232 106 L C 0.550 177.422 176.870 0.004 0.000 1.138 106 L CA 0.276 55.117 54.840 0.001 0.000 0.921 106 L CB -0.408 41.652 42.059 0.002 0.000 1.180 106 L HN 0.485 nan 8.230 nan 0.000 0.487 107 T N -3.011 111.551 114.554 0.013 0.000 2.812 107 T HA 0.782 5.132 4.350 -0.000 0.000 0.294 107 T C 0.101 174.816 174.700 0.025 0.000 1.159 107 T CA -0.271 61.838 62.100 0.015 0.000 1.008 107 T CB 2.301 71.177 68.868 0.014 0.000 1.289 107 T HN 0.191 nan 8.240 nan 0.000 0.514 108 G N 1.043 109.858 108.800 0.025 0.000 2.728 108 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.294 108 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.294 108 G C -2.246 172.679 174.900 0.043 0.000 1.342 108 G CA -0.249 44.870 45.100 0.032 0.000 0.866 108 G HN 0.752 nan 8.290 nan 0.000 0.534 109 P HA 0.036 nan 4.420 nan 0.000 0.218 109 P C 1.125 178.489 177.300 0.106 0.000 1.149 109 P CA 1.257 64.395 63.100 0.063 0.000 0.817 109 P CB 0.015 31.746 31.700 0.052 0.000 0.785 110 N N -0.910 117.864 118.700 0.124 0.000 2.327 110 N HA 0.043 4.783 4.740 -0.000 0.000 0.231 110 N C 0.033 175.654 175.510 0.184 0.000 1.130 110 N CA 0.108 53.299 53.050 0.236 0.000 0.845 110 N CB -0.525 38.088 38.487 0.210 0.000 1.073 110 N HN 0.005 nan 8.380 nan 0.000 0.496 111 S N 0.188 115.931 115.700 0.072 0.000 2.558 111 S HA 0.048 4.518 4.470 -0.000 0.000 0.288 111 S C 1.331 175.853 174.600 -0.131 0.000 1.318 111 S CA -0.384 57.812 58.200 -0.007 0.000 1.056 111 S CB 0.584 63.778 63.200 -0.009 0.000 0.853 111 S HN 0.204 nan 8.310 nan 0.000 0.505 112 V N 3.390 123.209 119.914 -0.159 0.000 3.542 112 V HA 0.408 4.528 4.120 -0.000 0.000 0.296 112 V C 0.212 176.201 176.094 -0.175 0.000 1.364 112 V CA -0.331 61.798 62.300 -0.285 0.000 1.118 112 V CB -0.091 31.580 31.823 -0.254 0.000 0.972 112 V HN 0.545 nan 8.190 nan 0.000 0.430 113 V N 2.774 122.624 119.914 -0.107 0.000 2.529 113 V HA 0.607 4.726 4.120 -0.000 0.000 0.292 113 V C 1.650 177.702 176.094 -0.071 0.000 1.028 113 V CA 1.362 63.621 62.300 -0.068 0.000 1.074 113 V CB -0.178 31.622 31.823 -0.039 0.000 0.958 113 V HN 0.862 nan 8.190 nan 0.000 0.481 114 G N 4.468 113.234 108.800 -0.057 0.000 2.279 114 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.223 114 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.223 114 G C 0.573 175.445 174.900 -0.046 0.000 1.015 114 G CA -0.034 45.042 45.100 -0.039 0.000 0.621 114 G HN 0.556 nan 8.290 nan 0.000 0.506 115 R N 0.838 121.274 120.500 -0.106 0.000 2.896 115 R HA 0.659 4.999 4.340 -0.000 0.000 0.258 115 R C 0.440 176.699 176.300 -0.069 0.000 1.240 115 R CA 0.483 56.508 56.100 -0.126 0.000 1.109 115 R CB -0.058 30.070 30.300 -0.287 0.000 1.081 115 R HN 0.940 nan 8.270 nan 0.000 0.562 116 A N 0.463 123.250 122.820 -0.054 0.000 2.401 116 A HA 0.608 4.928 4.320 -0.000 0.000 0.310 116 A C -0.765 176.783 177.584 -0.060 0.000 1.075 116 A CA -0.734 51.279 52.037 -0.041 0.000 0.746 116 A CB 1.241 20.225 19.000 -0.026 0.000 1.277 116 A HN 0.453 nan 8.150 nan 0.000 0.425 117 L N 1.736 122.907 121.223 -0.086 0.000 2.317 117 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 117 L C -0.894 175.876 176.870 -0.166 0.000 1.024 117 L CA -0.783 53.964 54.840 -0.155 0.000 0.810 117 L CB 1.842 43.827 42.059 -0.123 0.000 1.240 117 L HN 0.455 nan 8.230 nan 0.000 0.427 118 V N 3.668 123.440 119.914 -0.237 0.000 2.656 118 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 118 V C -0.506 175.476 176.094 -0.187 0.000 1.051 118 V CA -0.756 61.371 62.300 -0.288 0.000 0.893 118 V CB 2.530 33.984 31.823 -0.615 0.000 0.999 118 V HN 0.437 nan 8.190 nan 0.000 0.426 119 V N 4.739 124.594 119.914 -0.098 0.000 2.435 119 V HA 0.572 4.691 4.120 -0.000 0.000 0.290 119 V C -0.291 175.749 176.094 -0.089 0.000 1.030 119 V CA -0.153 62.183 62.300 0.060 0.000 0.881 119 V CB 1.210 33.112 31.823 0.132 0.000 0.983 119 V HN 0.914 nan 8.190 nan 0.000 0.445 120 H N 3.813 122.974 119.070 0.152 0.000 2.570 120 H HA 0.322 4.878 4.556 -0.000 0.000 0.342 120 H C 0.579 176.054 175.328 0.245 0.000 1.245 120 H CA 0.048 56.201 56.048 0.174 0.000 1.318 120 H CB 1.964 31.846 29.762 0.201 0.000 1.694 120 H HN 0.827 nan 8.280 nan 0.000 0.592 121 E N 0.933 121.331 120.200 0.329 0.000 2.122 121 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 121 E C -0.148 176.549 176.600 0.161 0.000 0.977 121 E CA 0.421 56.977 56.400 0.260 0.000 0.820 121 E CB 0.392 30.189 29.700 0.162 0.000 0.770 121 E HN 0.361 nan 8.360 nan 0.000 0.462 122 L N 0.920 122.205 121.223 0.104 0.000 2.304 122 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 122 L C 0.293 177.145 176.870 -0.029 0.000 1.010 122 L CA -1.040 53.789 54.840 -0.019 0.000 0.813 122 L CB 1.212 43.271 42.059 0.001 0.000 1.315 122 L HN 0.007 nan 8.230 nan 0.000 0.445 123 E N 0.991 121.152 120.200 -0.066 0.000 2.384 123 E HA -0.056 4.294 4.350 -0.000 0.000 0.266 123 E C -0.980 175.641 176.600 0.034 0.000 1.012 123 E CA -0.476 55.910 56.400 -0.024 0.000 0.901 123 E CB 0.803 30.486 29.700 -0.029 0.000 0.967 123 E HN 0.432 nan 8.360 nan 0.000 0.435 124 D N 3.074 123.527 120.400 0.089 0.000 2.351 124 D HA -0.039 4.601 4.640 -0.000 0.000 0.251 124 D C 0.104 176.481 176.300 0.128 0.000 1.137 124 D CA -0.350 53.743 54.000 0.154 0.000 0.879 124 D CB 1.035 42.014 40.800 0.298 0.000 1.181 124 D HN 0.500 nan 8.370 nan 0.000 0.448 125 D N 2.944 123.411 120.400 0.111 0.000 2.328 125 D HA -0.030 4.610 4.640 -0.000 0.000 0.221 125 D C 1.029 177.401 176.300 0.120 0.000 1.072 125 D CA -0.286 53.768 54.000 0.090 0.000 0.850 125 D CB -0.204 40.628 40.800 0.053 0.000 0.922 125 D HN 0.272 nan 8.370 nan 0.000 0.516 126 L N -0.797 120.547 121.223 0.202 0.000 4.625 126 L HA -0.168 4.172 4.340 -0.000 0.000 0.428 126 L C 1.682 178.587 176.870 0.060 0.000 1.129 126 L CA 1.032 55.934 54.840 0.104 0.000 0.978 126 L CB -1.874 40.210 42.059 0.040 0.000 2.043 126 L HN 0.506 nan 8.230 nan 0.000 0.847 127 G N -2.233 106.679 108.800 0.186 0.000 2.258 127 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.233 127 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.233 127 G C 0.785 175.720 174.900 0.059 0.000 1.006 127 G CA 0.215 45.386 45.100 0.119 0.000 0.620 127 G HN 0.322 nan 8.290 nan 0.000 0.511 128 K N 1.558 121.985 120.400 0.046 0.000 2.551 128 K HA 0.320 4.640 4.320 -0.000 0.000 0.204 128 K C 1.740 178.364 176.600 0.039 0.000 1.033 128 K CA 0.629 56.934 56.287 0.031 0.000 1.187 128 K CB 0.319 32.831 32.500 0.020 0.000 0.900 128 K HN 0.491 nan 8.250 nan 0.000 0.499 129 G N 0.543 109.375 108.800 0.054 0.000 3.088 129 G HA2 0.122 4.081 3.960 -0.000 0.000 0.217 129 G HA3 0.122 4.081 3.960 -0.000 0.000 0.217 129 G C 0.907 175.851 174.900 0.074 0.000 1.159 129 G CA 0.074 45.212 45.100 0.062 0.000 0.760 129 G HN 0.360 nan 8.290 nan 0.000 0.550 130 G N 0.157 108.995 108.800 0.063 0.000 2.390 130 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.299 130 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.299 130 G C 0.048 174.996 174.900 0.079 0.000 1.002 130 G CA 0.976 46.109 45.100 0.054 0.000 0.979 130 G HN 0.904 nan 8.290 nan 0.000 0.513 131 H N -1.829 117.240 119.070 -0.003 0.000 2.651 131 H HA 0.542 5.098 4.556 -0.000 0.000 0.353 131 H C 1.293 176.614 175.328 -0.012 0.000 1.178 131 H CA -0.218 55.826 56.048 -0.007 0.000 1.224 131 H CB 1.166 30.924 29.762 -0.008 0.000 1.702 131 H HN 0.093 nan 8.280 nan 0.000 0.550 132 E N 2.012 122.417 120.200 0.342 0.000 2.153 132 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 132 E C 1.058 177.765 176.600 0.177 0.000 0.988 132 E CA 1.123 57.655 56.400 0.219 0.000 0.811 132 E CB 0.103 29.889 29.700 0.144 0.000 0.746 132 E HN 0.678 nan 8.360 nan 0.000 0.466 133 L N 0.083 121.420 121.223 0.191 0.000 2.509 133 L HA 0.024 4.364 4.340 -0.000 0.000 0.222 133 L C 2.339 179.137 176.870 -0.120 0.000 1.123 133 L CA -0.004 54.787 54.840 -0.082 0.000 0.856 133 L CB 0.099 41.989 42.059 -0.282 0.000 0.985 133 L HN 0.047 nan 8.230 nan 0.000 0.456 134 S N 0.324 116.004 115.700 -0.034 0.000 2.400 134 S HA -0.054 4.416 4.470 -0.000 0.000 0.232 134 S C 1.261 175.865 174.600 0.007 0.000 1.025 134 S CA 1.060 59.252 58.200 -0.012 0.000 0.993 134 S CB -0.079 63.157 63.200 0.059 0.000 0.808 134 S HN 0.323 nan 8.310 nan 0.000 0.478 135 L N 1.606 122.832 121.223 0.006 0.000 3.096 135 L HA 0.327 4.667 4.340 -0.000 0.000 0.247 135 L C 0.662 177.540 176.870 0.013 0.000 1.321 135 L CA -0.055 54.799 54.840 0.023 0.000 1.044 135 L CB 0.168 42.238 42.059 0.018 0.000 1.434 135 L HN 0.306 nan 8.230 nan 0.000 0.533 136 T N -6.591 107.934 114.554 -0.048 0.000 3.852 136 T HA -0.017 4.332 4.350 -0.000 0.000 0.302 136 T C 0.772 175.286 174.700 -0.310 0.000 0.887 136 T CA 0.534 62.584 62.100 -0.084 0.000 0.826 136 T CB 0.210 69.028 68.868 -0.083 0.000 1.185 136 T HN 0.244 nan 8.240 nan 0.000 0.787 137 T N -2.820 111.450 114.554 -0.474 0.000 3.408 137 T HA 0.430 4.780 4.350 -0.000 0.000 0.274 137 T C 1.881 176.085 174.700 -0.826 0.000 0.839 137 T CA 1.132 62.813 62.100 -0.697 0.000 0.881 137 T CB -0.222 68.392 68.868 -0.424 0.000 1.210 137 T HN 1.694 nan 8.240 nan 0.000 0.644 138 G N 2.512 110.900 108.800 -0.687 0.000 2.176 138 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 138 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 138 G C 0.186 174.962 174.900 -0.206 0.000 0.986 138 G CA 0.473 45.309 45.100 -0.439 0.000 0.643 138 G HN 1.358 nan 8.290 nan 0.000 0.522 139 N N -1.248 117.298 118.700 -0.257 0.000 2.738 139 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 139 N C 1.179 176.612 175.510 -0.128 0.000 1.047 139 N CA 0.879 53.786 53.050 -0.239 0.000 0.707 139 N CB -1.068 37.223 38.487 -0.327 0.000 0.937 139 N HN 1.522 nan 8.380 nan 0.000 0.545 140 A N 0.603 123.360 122.820 -0.106 0.000 2.275 140 A HA 0.510 4.829 4.320 -0.000 0.000 0.212 140 A C 1.420 179.040 177.584 0.059 0.000 1.201 140 A CA 1.378 53.404 52.037 -0.019 0.000 0.843 140 A CB -0.041 18.932 19.000 -0.044 0.000 0.873 140 A HN 1.243 nan 8.150 nan 0.000 0.492 141 G N -1.156 107.664 108.800 0.033 0.000 2.642 141 G HA2 0.195 4.155 3.960 -0.000 0.000 0.231 141 G HA3 0.195 4.155 3.960 -0.000 0.000 0.231 141 G C 0.601 175.612 174.900 0.185 0.000 1.338 141 G CA -0.288 44.863 45.100 0.085 0.000 0.883 141 G HN 1.438 nan 8.290 nan 0.000 0.570 142 G N -0.704 108.189 108.800 0.156 0.000 2.716 142 G HA2 0.485 4.444 3.960 -0.000 0.000 0.251 142 G HA3 0.485 4.444 3.960 -0.000 0.000 0.251 142 G C 0.215 175.222 174.900 0.179 0.000 1.224 142 G CA 0.053 45.244 45.100 0.152 0.000 0.891 142 G HN 0.756 nan 8.290 nan 0.000 0.561 143 R N 0.261 120.803 120.500 0.070 0.000 2.265 143 R HA 0.320 4.660 4.340 -0.000 0.000 0.328 143 R C 0.897 177.160 176.300 -0.062 0.000 0.969 143 R CA -0.545 55.511 56.100 -0.074 0.000 0.832 143 R CB 1.491 31.714 30.300 -0.128 0.000 1.139 143 R HN 0.384 nan 8.270 nan 0.000 0.457 144 L N 1.428 122.608 121.223 -0.072 0.000 2.202 144 L HA 0.269 4.609 4.340 -0.000 0.000 0.205 144 L C 0.630 177.466 176.870 -0.056 0.000 1.083 144 L CA 0.522 55.340 54.840 -0.037 0.000 0.790 144 L CB 0.226 42.275 42.059 -0.017 0.000 0.942 144 L HN 0.677 nan 8.230 nan 0.000 0.452 145 A N -1.211 121.557 122.820 -0.086 0.000 2.599 145 A HA 0.581 4.901 4.320 -0.000 0.000 0.294 145 A C -1.230 176.298 177.584 -0.093 0.000 1.055 145 A CA -0.633 51.362 52.037 -0.071 0.000 0.683 145 A CB 0.895 19.866 19.000 -0.047 0.000 1.278 145 A HN 0.198 nan 8.150 nan 0.000 0.412 146 c N -0.768 117.786 118.600 -0.076 0.000 3.321 146 c HA 1.060 5.630 4.570 -0.000 0.000 0.329 146 c C 0.118 174.178 174.090 -0.049 0.000 1.394 146 c CA -0.196 56.082 56.329 -0.085 0.000 1.291 146 c CB 1.241 43.672 42.510 -0.131 0.000 1.606 146 c HN 2.427 nan 8.230 nan 0.000 0.463 147 G N -0.102 108.672 108.800 -0.043 0.000 2.742 147 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 147 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 147 G C -1.404 173.481 174.900 -0.025 0.000 1.436 147 G CA -0.509 44.577 45.100 -0.025 0.000 0.928 147 G HN 1.193 nan 8.290 nan 0.000 0.520 148 V N 0.782 120.685 119.914 -0.018 0.000 2.614 148 V HA 0.219 4.339 4.120 -0.000 0.000 0.291 148 V C 0.657 176.740 176.094 -0.019 0.000 1.049 148 V CA -0.503 61.786 62.300 -0.018 0.000 1.038 148 V CB 1.527 33.344 31.823 -0.011 0.000 0.980 148 V HN 0.502 nan 8.190 nan 0.000 0.481 149 V N 4.761 124.658 119.914 -0.028 0.000 2.405 149 V HA 0.517 4.637 4.120 -0.000 0.000 0.264 149 V C 0.862 176.943 176.094 -0.022 0.000 1.048 149 V CA 0.381 62.665 62.300 -0.027 0.000 0.966 149 V CB 0.594 32.389 31.823 -0.046 0.000 1.015 149 V HN 1.041 nan 8.190 nan 0.000 0.477 150 G N 4.438 113.230 108.800 -0.013 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 -0.754 174.141 174.900 -0.007 0.000 1.200 150 G CA -1.007 44.087 45.100 -0.010 0.000 0.963 150 G HN 0.591 nan 8.290 nan 0.000 0.483 151 L N 0.952 122.171 121.223 -0.007 0.000 2.456 151 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 151 L C 0.783 177.651 176.870 -0.002 0.000 1.189 151 L CA -0.101 54.736 54.840 -0.004 0.000 0.846 151 L CB 0.786 42.843 42.059 -0.004 0.000 1.111 151 L HN 0.645 nan 8.230 nan 0.000 0.475 152 T N -0.323 114.231 114.554 -0.001 0.000 2.864 152 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 152 T C -2.462 172.238 174.700 0.000 0.000 1.082 152 T CA -1.399 60.700 62.100 -0.000 0.000 1.009 152 T CB 1.539 70.407 68.868 0.001 0.000 1.234 152 T HN 0.310 nan 8.240 nan 0.000 0.526 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726