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_H 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 2.916 117.473 114.554 0.005 0.000 2.806 2 T HA 0.452 4.802 4.350 0.001 0.000 0.290 2 T C -0.089 174.615 174.700 0.005 0.000 0.966 2 T CA -0.138 61.965 62.100 0.006 0.000 1.060 2 T CB 0.626 69.497 68.868 0.005 0.000 0.927 2 T HN 0.426 nan 8.240 nan 0.000 0.485 3 K N 3.529 123.933 120.400 0.006 0.000 2.164 3 K HA 0.611 4.931 4.320 0.001 0.000 0.258 3 K C -0.582 176.022 176.600 0.006 0.000 0.951 3 K CA -0.894 55.396 56.287 0.005 0.000 0.844 3 K CB 2.164 34.667 32.500 0.005 0.000 1.099 3 K HN 0.434 nan 8.250 nan 0.000 0.435 4 K N 0.492 120.894 120.400 0.004 0.000 2.426 4 K HA 0.705 5.025 4.320 0.001 0.000 0.251 4 K C -1.313 175.289 176.600 0.003 0.000 0.941 4 K CA -0.730 55.560 56.287 0.005 0.000 0.808 4 K CB 2.419 34.922 32.500 0.004 0.000 1.265 4 K HN 0.808 nan 8.250 nan 0.000 0.432 5 A N 1.237 124.059 122.820 0.004 0.000 2.566 5 A HA 0.819 5.140 4.320 0.001 0.000 0.292 5 A C -1.714 175.874 177.584 0.006 0.000 1.112 5 A CA -0.696 51.342 52.037 0.001 0.000 0.707 5 A CB 1.931 20.929 19.000 -0.004 0.000 1.302 5 A HN 0.414 nan 8.150 nan 0.000 0.409 6 V N -0.703 119.213 119.914 0.004 0.000 3.130 6 V HA 0.923 5.044 4.120 0.001 0.000 0.310 6 V C -0.843 175.255 176.094 0.008 0.000 1.158 6 V CA 0.100 62.405 62.300 0.009 0.000 1.029 6 V CB 2.117 33.944 31.823 0.006 0.000 1.057 6 V HN 2.193 nan 8.190 nan 0.000 0.436 7 A N 3.660 126.489 122.820 0.015 0.000 2.427 7 A HA 0.793 5.113 4.320 0.001 0.000 0.298 7 A C -1.473 176.119 177.584 0.015 0.000 1.036 7 A CA -0.451 51.594 52.037 0.013 0.000 0.701 7 A CB 1.904 20.917 19.000 0.022 0.000 1.250 7 A HN 1.038 nan 8.150 nan 0.000 0.412 8 V N 3.571 123.488 119.914 0.005 0.000 2.333 8 V HA 0.311 4.432 4.120 0.001 0.000 0.274 8 V C -0.629 175.464 176.094 -0.001 0.000 1.028 8 V CA -0.416 61.885 62.300 0.002 0.000 0.851 8 V CB 0.857 32.678 31.823 -0.003 0.000 1.000 8 V HN 0.711 nan 8.190 nan 0.000 0.456 9 L N 6.710 127.935 121.223 0.002 0.000 2.290 9 L HA 0.531 4.872 4.340 0.001 0.000 0.284 9 L C 0.301 177.162 176.870 -0.015 0.000 1.078 9 L CA 0.501 55.339 54.840 -0.004 0.000 0.815 9 L CB 0.551 42.617 42.059 0.012 0.000 1.162 9 L HN 0.594 nan 8.230 nan 0.000 0.435 10 K N 1.355 121.742 120.400 -0.022 0.000 2.495 10 K HA 0.918 5.238 4.320 0.001 0.000 0.268 10 K C -0.478 176.105 176.600 -0.028 0.000 1.008 10 K CA -0.990 55.284 56.287 -0.022 0.000 0.882 10 K CB 2.783 35.272 32.500 -0.018 0.000 1.443 10 K HN 0.684 nan 8.250 nan 0.000 0.447 11 G N 0.132 108.918 108.800 -0.024 0.000 2.428 11 G HA2 0.071 4.031 3.960 0.001 0.000 0.304 11 G HA3 0.071 4.031 3.960 0.001 0.000 0.304 11 G C -1.365 173.525 174.900 -0.016 0.000 1.303 11 G CA -0.704 44.381 45.100 -0.025 0.000 0.825 11 G HN 0.408 nan 8.290 nan 0.000 0.484 12 N N 1.271 119.963 118.700 -0.013 0.000 3.243 12 N HA 0.363 5.104 4.740 0.001 0.000 0.310 12 N C 0.324 175.833 175.510 -0.003 0.000 1.313 12 N CA 0.689 53.736 53.050 -0.006 0.000 1.204 12 N CB -0.080 38.405 38.487 -0.002 0.000 1.483 12 N HN 0.825 nan 8.380 nan 0.000 0.553 13 S N -1.141 114.555 115.700 -0.006 0.000 2.979 13 S HA 0.292 4.763 4.470 0.001 0.000 0.302 13 S C -0.258 174.337 174.600 -0.008 0.000 1.250 13 S CA -0.748 57.450 58.200 -0.003 0.000 1.148 13 S CB 0.980 64.180 63.200 -0.000 0.000 1.409 13 S HN 0.051 nan 8.310 nan 0.000 0.517 14 N N 0.297 118.991 118.700 -0.009 0.000 2.275 14 N HA 0.364 5.105 4.740 0.001 0.000 0.236 14 N C -0.927 174.569 175.510 -0.023 0.000 1.154 14 N CA 0.132 53.174 53.050 -0.013 0.000 0.866 14 N CB 0.959 39.441 38.487 -0.009 0.000 1.093 14 N HN 0.417 nan 8.380 nan 0.000 0.515 15 V N 0.949 120.846 119.914 -0.028 0.000 2.407 15 V HA 0.345 4.466 4.120 0.001 0.000 0.278 15 V C 0.226 176.298 176.094 -0.038 0.000 1.037 15 V CA -0.331 61.943 62.300 -0.044 0.000 0.900 15 V CB 1.796 33.586 31.823 -0.055 0.000 0.983 15 V HN 0.071 nan 8.190 nan 0.000 0.459 16 E N 1.910 122.086 120.200 -0.040 0.000 2.416 16 E HA 0.847 5.198 4.350 0.001 0.000 0.273 16 E C -0.208 176.370 176.600 -0.037 0.000 0.935 16 E CA -0.577 55.804 56.400 -0.032 0.000 0.784 16 E CB 2.664 32.348 29.700 -0.026 0.000 1.301 16 E HN 0.905 nan 8.360 nan 0.000 0.454 17 G N -0.320 108.464 108.800 -0.027 0.000 2.466 17 G HA2 0.465 4.425 3.960 0.001 0.000 0.291 17 G HA3 0.465 4.425 3.960 0.001 0.000 0.291 17 G C -1.787 173.105 174.900 -0.013 0.000 1.460 17 G CA -0.515 44.568 45.100 -0.028 0.000 0.791 17 G HN 0.324 nan 8.290 nan 0.000 0.505 18 V N -0.359 119.546 119.914 -0.015 0.000 2.656 18 V HA 0.757 4.878 4.120 0.001 0.000 0.307 18 V C -0.483 175.614 176.094 0.006 0.000 1.051 18 V CA -0.741 61.558 62.300 -0.002 0.000 0.893 18 V CB 1.860 33.679 31.823 -0.007 0.000 0.999 18 V HN 0.749 nan 8.190 nan 0.000 0.426 19 V N 3.043 122.975 119.914 0.031 0.000 2.525 19 V HA 0.620 4.741 4.120 0.001 0.000 0.299 19 V C 0.048 176.168 176.094 0.043 0.000 1.034 19 V CA -0.452 61.881 62.300 0.055 0.000 0.863 19 V CB 2.238 34.146 31.823 0.142 0.000 0.999 19 V HN 1.038 nan 8.190 nan 0.000 0.423 20 T N 3.237 117.811 114.554 0.032 0.000 2.888 20 T HA 0.885 5.235 4.350 0.001 0.000 0.284 20 T C -0.945 173.775 174.700 0.033 0.000 1.017 20 T CA -0.663 61.453 62.100 0.025 0.000 1.022 20 T CB 1.653 70.529 68.868 0.013 0.000 1.013 20 T HN 0.224 nan 8.240 nan 0.000 0.465 21 L N 2.322 123.561 121.223 0.027 0.000 2.381 21 L HA 0.820 5.161 4.340 0.001 0.000 0.268 21 L C 0.031 176.912 176.870 0.018 0.000 0.997 21 L CA -0.565 54.292 54.840 0.028 0.000 0.818 21 L CB 2.387 44.462 42.059 0.027 0.000 1.310 21 L HN 1.087 nan 8.230 nan 0.000 0.416 22 S N 1.425 117.137 115.700 0.019 0.000 2.541 22 S HA 0.896 5.367 4.470 0.001 0.000 0.271 22 S C -1.214 173.396 174.600 0.016 0.000 1.133 22 S CA -0.739 57.470 58.200 0.014 0.000 0.876 22 S CB 2.141 65.348 63.200 0.012 0.000 1.105 22 S HN 0.727 nan 8.310 nan 0.000 0.470 23 Q N 0.641 120.449 119.800 0.013 0.000 2.482 23 Q HA 0.610 4.950 4.340 0.001 0.000 0.286 23 Q C -2.274 173.733 176.000 0.012 0.000 1.007 23 Q CA -0.861 54.950 55.803 0.014 0.000 0.801 23 Q CB 1.924 30.672 28.738 0.017 0.000 1.455 23 Q HN 0.678 nan 8.270 nan 0.000 0.398 24 D N 2.877 123.284 120.400 0.012 0.000 2.471 24 D HA 0.301 4.942 4.640 0.001 0.000 0.245 24 D C -0.705 175.601 176.300 0.011 0.000 1.116 24 D CA -0.126 53.880 54.000 0.010 0.000 0.853 24 D CB 1.107 41.912 40.800 0.008 0.000 1.123 24 D HN 0.687 nan 8.370 nan 0.000 0.540 25 D N 1.599 122.005 120.400 0.011 0.000 3.563 25 D HA -0.247 4.394 4.640 0.001 0.000 0.237 25 D C 0.570 176.878 176.300 0.013 0.000 1.680 25 D CA 0.402 54.408 54.000 0.011 0.000 1.151 25 D CB -0.651 40.154 40.800 0.010 0.000 0.751 25 D HN 0.576 nan 8.370 nan 0.000 0.930 26 D N 1.111 121.518 120.400 0.013 0.000 2.392 26 D HA 0.139 4.780 4.640 0.001 0.000 0.228 26 D C 1.040 177.350 176.300 0.016 0.000 1.003 26 D CA 1.235 55.244 54.000 0.015 0.000 0.917 26 D CB -0.466 40.342 40.800 0.013 0.000 0.890 26 D HN 0.574 nan 8.370 nan 0.000 0.532 27 G N 0.279 109.088 108.800 0.015 0.000 2.750 27 G HA2 0.210 4.171 3.960 0.001 0.000 0.250 27 G HA3 0.210 4.171 3.960 0.001 0.000 0.250 27 G C -2.231 172.680 174.900 0.019 0.000 1.230 27 G CA -0.917 44.192 45.100 0.015 0.000 0.883 27 G HN 0.172 nan 8.290 nan 0.000 0.573 28 P HA 0.248 nan 4.420 nan 0.000 0.274 28 P C -0.132 177.182 177.300 0.024 0.000 1.246 28 P CA -0.123 62.990 63.100 0.023 0.000 0.795 28 P CB 0.679 32.392 31.700 0.021 0.000 1.006 29 T N 0.926 115.498 114.554 0.030 0.000 2.767 29 T HA 0.343 4.694 4.350 0.001 0.000 0.284 29 T C -0.174 174.546 174.700 0.035 0.000 0.973 29 T CA -0.314 61.805 62.100 0.031 0.000 0.996 29 T CB 0.026 68.916 68.868 0.036 0.000 0.927 29 T HN 0.202 nan 8.240 nan 0.000 0.456 30 T N 3.225 117.797 114.554 0.030 0.000 2.771 30 T HA 0.437 4.787 4.350 0.001 0.000 0.291 30 T C -0.024 174.699 174.700 0.038 0.000 0.954 30 T CA -0.501 61.617 62.100 0.030 0.000 1.045 30 T CB 0.690 69.570 68.868 0.021 0.000 0.917 30 T HN 0.317 nan 8.240 nan 0.000 0.484 31 V N 5.244 125.188 119.914 0.050 0.000 2.378 31 V HA 0.352 4.472 4.120 0.001 0.000 0.288 31 V C -0.219 175.901 176.094 0.043 0.000 1.016 31 V CA -1.057 61.284 62.300 0.068 0.000 0.840 31 V CB 1.297 33.195 31.823 0.124 0.000 0.994 31 V HN 0.801 nan 8.190 nan 0.000 0.431 32 N N 4.123 122.839 118.700 0.027 0.000 2.437 32 N HA 0.480 5.221 4.740 0.001 0.000 0.259 32 N C -0.882 174.615 175.510 -0.022 0.000 0.983 32 N CA -0.222 52.826 53.050 -0.004 0.000 0.937 32 N CB 2.430 40.915 38.487 -0.004 0.000 1.122 32 N HN 0.366 nan 8.380 nan 0.000 0.499 33 V N 2.630 122.497 119.914 -0.078 0.000 2.448 33 V HA 0.457 4.577 4.120 0.001 0.000 0.295 33 V C 0.233 176.244 176.094 -0.138 0.000 1.025 33 V CA -0.766 61.446 62.300 -0.148 0.000 0.859 33 V CB 1.908 33.514 31.823 -0.361 0.000 0.988 33 V HN 0.571 nan 8.190 nan 0.000 0.431 34 R N 5.116 125.552 120.500 -0.107 0.000 2.507 34 R HA 0.673 5.013 4.340 0.001 0.000 0.298 34 R C -1.716 174.529 176.300 -0.092 0.000 1.087 34 R CA -0.404 55.638 56.100 -0.095 0.000 0.917 34 R CB 1.115 31.378 30.300 -0.062 0.000 1.173 34 R HN 0.739 nan 8.270 nan 0.000 0.472 35 I N 3.258 123.758 120.570 -0.116 0.000 2.569 35 I HA 0.380 4.550 4.170 0.001 0.000 0.296 35 I C 0.176 176.235 176.117 -0.096 0.000 1.028 35 I CA -0.827 60.410 61.300 -0.106 0.000 1.082 35 I CB 2.451 40.366 38.000 -0.142 0.000 1.264 35 I HN 0.631 nan 8.210 nan 0.000 0.429 36 T N 0.375 114.883 114.554 -0.077 0.000 2.924 36 T HA 0.672 5.023 4.350 0.001 0.000 0.291 36 T C 0.657 175.317 174.700 -0.066 0.000 1.045 36 T CA -0.025 62.035 62.100 -0.066 0.000 1.015 36 T CB 1.833 70.674 68.868 -0.045 0.000 1.103 36 T HN 1.075 nan 8.240 nan 0.000 0.496 37 G N 0.595 109.362 108.800 -0.056 0.000 2.157 37 G HA2 -0.184 3.776 3.960 0.001 0.000 0.248 37 G HA3 -0.184 3.776 3.960 0.001 0.000 0.248 37 G C -0.035 174.829 174.900 -0.059 0.000 0.979 37 G CA 0.133 45.205 45.100 -0.046 0.000 0.650 37 G HN 0.891 nan 8.290 nan 0.000 0.529 38 L N 0.714 121.875 121.223 -0.102 0.000 2.453 38 L HA 0.627 4.968 4.340 0.001 0.000 0.261 38 L C 1.278 178.140 176.870 -0.013 0.000 1.179 38 L CA -0.241 54.504 54.840 -0.159 0.000 0.813 38 L CB 0.916 42.738 42.059 -0.395 0.000 1.110 38 L HN 0.324 nan 8.230 nan 0.000 0.466 39 A N 2.941 125.831 122.820 0.115 0.000 2.388 39 A HA 0.489 4.809 4.320 0.001 0.000 0.257 39 A C -2.292 175.426 177.584 0.224 0.000 1.095 39 A CA -1.268 50.866 52.037 0.162 0.000 0.791 39 A CB -0.300 18.806 19.000 0.176 0.000 1.029 39 A HN 0.407 nan 8.150 nan 0.000 0.489 40 P HA 0.425 nan 4.420 nan 0.000 0.266 40 P C 0.675 178.034 177.300 0.099 0.000 1.195 40 P CA 1.464 64.621 63.100 0.095 0.000 0.768 40 P CB 0.728 32.458 31.700 0.049 0.000 0.838 41 G N 0.832 109.688 108.800 0.094 0.000 2.331 41 G HA2 0.048 4.008 3.960 0.001 0.000 0.479 41 G HA3 0.048 4.008 3.960 0.001 0.000 0.479 41 G C -1.850 173.085 174.900 0.059 0.000 1.262 41 G CA -0.966 44.158 45.100 0.039 0.000 1.029 41 G HN 0.464 nan 8.290 nan 0.000 0.487 42 L N 1.483 122.680 121.223 -0.044 0.000 2.375 42 L HA 0.694 5.034 4.340 0.001 0.000 0.271 42 L C 0.410 177.176 176.870 -0.174 0.000 1.107 42 L CA -0.202 54.625 54.840 -0.022 0.000 0.806 42 L CB 1.237 43.290 42.059 -0.011 0.000 1.146 42 L HN 0.633 nan 8.230 nan 0.000 0.447 43 H N 1.037 120.132 119.070 0.041 0.000 2.865 43 H HA 0.376 4.933 4.556 0.001 0.000 0.362 43 H C -0.256 175.122 175.328 0.083 0.000 1.114 43 H CA -0.746 55.342 56.048 0.067 0.000 1.208 43 H CB 1.994 31.789 29.762 0.055 0.000 1.727 43 H HN 0.721 nan 8.280 nan 0.000 0.534 44 G N 1.471 110.402 108.800 0.219 0.000 2.403 44 G HA2 0.310 4.271 3.960 0.001 0.000 0.259 44 G HA3 0.310 4.271 3.960 0.001 0.000 0.259 44 G C -1.137 173.793 174.900 0.050 0.000 1.244 44 G CA -0.055 45.094 45.100 0.081 0.000 0.849 44 G HN 0.366 nan 8.290 nan 0.000 0.532 45 F N 2.817 122.491 119.950 -0.461 0.000 2.659 45 F HA 0.501 5.028 4.527 0.001 0.000 0.342 45 F C -0.523 175.043 175.800 -0.390 0.000 1.168 45 F CA -0.940 56.888 58.000 -0.288 0.000 1.003 45 F CB 1.006 39.941 39.000 -0.108 0.000 1.267 45 F HN 0.607 nan 8.300 nan 0.000 0.463 46 H N 4.184 123.129 119.070 -0.208 0.000 2.865 46 H HA 0.555 5.111 4.556 0.001 0.000 0.372 46 H C -1.408 173.786 175.328 -0.224 0.000 1.173 46 H CA -1.208 54.688 56.048 -0.253 0.000 1.147 46 H CB 2.480 32.004 29.762 -0.397 0.000 1.805 46 H HN 0.638 nan 8.280 nan 0.000 0.553 47 L N 2.895 124.097 121.223 -0.036 0.000 2.257 47 L HA 0.271 4.612 4.340 0.001 0.000 0.290 47 L C -0.438 176.492 176.870 0.099 0.000 1.044 47 L CA -0.285 54.555 54.840 0.000 0.000 0.810 47 L CB -0.050 41.989 42.059 -0.033 0.000 1.193 47 L HN 0.629 nan 8.230 nan 0.000 0.425 48 H N 2.873 121.937 119.070 -0.010 0.000 2.499 48 H HA 0.088 4.645 4.556 0.001 0.000 0.352 48 H C 0.150 175.443 175.328 -0.057 0.000 1.237 48 H CA -0.434 55.639 56.048 0.041 0.000 1.343 48 H CB 1.708 31.513 29.762 0.072 0.000 1.578 48 H HN 0.678 nan 8.280 nan 0.000 0.577 49 E N 0.790 120.975 120.200 -0.025 0.000 2.058 49 E HA -0.152 4.198 4.350 0.001 0.000 0.194 49 E C -0.469 175.856 176.600 -0.457 0.000 0.997 49 E CA 1.395 57.596 56.400 -0.331 0.000 0.801 49 E CB 0.277 29.523 29.700 -0.756 0.000 0.746 49 E HN 0.327 nan 8.360 nan 0.000 0.450 50 Y N -1.867 118.469 120.300 0.061 0.000 2.446 50 Y HA 0.450 5.000 4.550 0.001 0.000 0.345 50 Y C 0.867 176.767 175.900 0.000 0.000 0.984 50 Y CA -0.812 57.300 58.100 0.020 0.000 1.058 50 Y CB 1.900 40.379 38.460 0.032 0.000 1.220 50 Y HN -0.109 nan 8.280 nan 0.000 0.455 51 G N 0.553 109.447 108.800 0.157 0.000 3.327 51 G HA2 -0.048 3.912 3.960 0.001 0.000 0.240 51 G HA3 -0.048 3.912 3.960 0.001 0.000 0.240 51 G C -0.380 174.556 174.900 0.059 0.000 1.222 51 G CA -0.083 45.057 45.100 0.068 0.000 0.871 51 G HN 0.491 nan 8.290 nan 0.000 0.525 52 D N 0.953 121.406 120.400 0.089 0.000 2.316 52 D HA 0.236 4.877 4.640 0.001 0.000 0.245 52 D C 1.077 177.394 176.300 0.027 0.000 1.171 52 D CA -0.165 53.857 54.000 0.037 0.000 0.856 52 D CB 1.192 41.997 40.800 0.008 0.000 1.090 52 D HN 0.077 nan 8.370 nan 0.000 0.476 53 T N -0.428 114.130 114.554 0.008 0.000 3.228 53 T HA 0.053 4.404 4.350 0.001 0.000 0.278 53 T C 1.573 176.270 174.700 -0.005 0.000 1.014 53 T CA 0.047 62.146 62.100 -0.001 0.000 0.904 53 T CB -0.078 68.785 68.868 -0.008 0.000 1.110 53 T HN 0.348 nan 8.240 nan 0.000 0.541 54 T N 0.731 115.282 114.554 -0.006 0.000 2.622 54 T HA -0.172 4.179 4.350 0.001 0.000 0.266 54 T C 1.295 175.991 174.700 -0.007 0.000 1.047 54 T CA 1.549 63.643 62.100 -0.009 0.000 1.159 54 T CB -0.673 68.186 68.868 -0.014 0.000 0.863 54 T HN 0.441 nan 8.240 nan 0.000 0.422 55 N N 2.040 120.737 118.700 -0.004 0.000 3.209 55 N HA 0.405 5.145 4.740 0.001 0.000 0.309 55 N C 0.723 176.233 175.510 -0.000 0.000 1.384 55 N CA 0.701 53.751 53.050 -0.001 0.000 1.173 55 N CB -0.441 38.047 38.487 0.001 0.000 1.460 55 N HN 0.781 nan 8.380 nan 0.000 0.534 56 G N 0.397 109.194 108.800 -0.005 0.000 2.552 56 G HA2 -0.334 3.626 3.960 0.001 0.000 0.265 56 G HA3 -0.334 3.626 3.960 0.001 0.000 0.265 56 G C 0.939 175.830 174.900 -0.016 0.000 1.234 56 G CA 0.016 45.111 45.100 -0.009 0.000 0.944 56 G HN 0.465 nan 8.290 nan 0.000 0.568 57 c N 0.858 119.442 118.600 -0.027 0.000 2.539 57 c HA 0.211 4.781 4.570 0.001 0.000 0.268 57 c C 2.989 177.059 174.090 -0.034 0.000 1.395 57 c CA 1.418 57.715 56.329 -0.054 0.000 1.757 57 c CB -1.041 41.415 42.510 -0.090 0.000 1.851 57 c HN 0.541 nan 8.230 nan 0.000 0.545 58 M N 0.999 120.600 119.600 0.002 0.000 2.394 58 M HA -0.037 4.443 4.480 0.001 0.000 0.264 58 M C 2.015 178.350 176.300 0.059 0.000 1.073 58 M CA 1.195 56.516 55.300 0.035 0.000 1.111 58 M CB -1.256 31.365 32.600 0.035 0.000 1.401 58 M HN 0.330 nan 8.290 nan 0.000 0.448 59 S N -0.119 115.607 115.700 0.044 0.000 2.561 59 S HA -0.038 4.433 4.470 0.001 0.000 0.225 59 S C 1.748 176.423 174.600 0.125 0.000 0.977 59 S CA 1.157 59.393 58.200 0.059 0.000 0.926 59 S CB -0.816 62.398 63.200 0.024 0.000 0.769 59 S HN 0.643 nan 8.310 nan 0.000 0.533 60 T N -0.752 113.876 114.554 0.124 0.000 3.113 60 T HA 0.447 4.797 4.350 0.001 0.000 0.256 60 T C 1.277 176.162 174.700 0.309 0.000 1.131 60 T CA 0.413 62.624 62.100 0.185 0.000 1.074 60 T CB -0.544 68.354 68.868 0.051 0.000 0.944 60 T HN 0.674 nan 8.240 nan 0.000 0.516 61 G N 1.317 110.302 108.800 0.309 0.000 2.584 61 G HA2 0.193 4.153 3.960 0.001 0.000 0.229 61 G HA3 0.193 4.153 3.960 0.001 0.000 0.229 61 G C 0.097 175.161 174.900 0.273 0.000 1.320 61 G CA -0.274 45.013 45.100 0.311 0.000 0.891 61 G HN 1.133 nan 8.290 nan 0.000 0.573 62 A N -1.167 121.708 122.820 0.091 0.000 2.274 62 A HA 0.759 5.080 4.320 0.001 0.000 0.297 62 A C 0.459 177.922 177.584 -0.201 0.000 1.191 62 A CA 0.236 52.227 52.037 -0.077 0.000 0.889 62 A CB 0.087 18.977 19.000 -0.184 0.000 1.294 62 A HN 1.034 nan 8.150 nan 0.000 0.506 63 H N -0.793 117.982 119.070 -0.492 0.000 2.964 63 H HA 0.091 4.647 4.556 0.001 0.000 0.328 63 H C -0.470 174.674 175.328 -0.306 0.000 1.030 63 H CA -0.251 55.504 56.048 -0.488 0.000 1.445 63 H CB 0.268 29.805 29.762 -0.375 0.000 1.449 63 H HN 0.487 nan 8.280 nan 0.000 0.581 64 F N 3.600 123.446 119.950 -0.172 0.000 2.593 64 F HA -0.087 4.440 4.527 0.001 0.000 0.393 64 F C 0.331 176.053 175.800 -0.130 0.000 1.037 64 F CA -0.105 57.800 58.000 -0.158 0.000 1.195 64 F CB -0.019 38.920 39.000 -0.102 0.000 1.034 64 F HN 0.514 nan 8.300 nan 0.000 0.552 65 N N 7.509 125.870 118.700 -0.565 0.000 2.687 65 N HA 0.335 5.076 4.740 0.001 0.000 0.275 65 N C -2.227 173.014 175.510 -0.449 0.000 1.789 65 N CA -1.559 51.216 53.050 -0.459 0.000 0.806 65 N CB 0.504 38.771 38.487 -0.367 0.000 1.256 65 N HN 0.176 nan 8.380 nan 0.000 0.500 66 P HA -0.010 nan 4.420 nan 0.000 0.218 66 P C 0.294 177.469 177.300 -0.209 0.000 1.148 66 P CA 1.099 63.955 63.100 -0.407 0.000 0.822 66 P CB 0.328 31.770 31.700 -0.430 0.000 0.784 67 N N -0.596 117.997 118.700 -0.179 0.000 2.268 67 N HA 0.046 4.787 4.740 0.001 0.000 0.204 67 N C -0.184 175.290 175.510 -0.061 0.000 1.124 67 N CA 0.042 53.035 53.050 -0.095 0.000 0.838 67 N CB -0.207 38.235 38.487 -0.075 0.000 0.994 67 N HN 0.150 nan 8.380 nan 0.000 0.489 68 K N 0.735 121.095 120.400 -0.068 0.000 3.278 68 K HA -0.184 4.136 4.320 0.001 0.000 0.270 68 K C -0.302 176.303 176.600 0.007 0.000 0.955 68 K CA 0.548 56.816 56.287 -0.032 0.000 0.723 68 K CB -1.601 30.879 32.500 -0.033 0.000 1.382 68 K HN 0.305 nan 8.250 nan 0.000 0.461 69 L N -0.726 120.527 121.223 0.051 0.000 2.491 69 L HA 0.448 4.788 4.340 0.001 0.000 0.264 69 L C 1.319 178.233 176.870 0.073 0.000 1.053 69 L CA -0.990 53.872 54.840 0.036 0.000 0.858 69 L CB 1.064 43.114 42.059 -0.015 0.000 1.519 69 L HN 0.250 nan 8.230 nan 0.000 0.508 70 T N -3.851 110.672 114.554 -0.053 0.000 2.912 70 T HA 0.291 4.641 4.350 0.001 0.000 0.280 70 T C -0.321 174.091 174.700 -0.481 0.000 0.989 70 T CA -0.566 61.465 62.100 -0.116 0.000 0.995 70 T CB 1.121 69.959 68.868 -0.050 0.000 1.077 70 T HN 0.489 nan 8.240 nan 0.000 0.531 71 H N -0.715 118.007 119.070 -0.580 0.000 2.815 71 H HA 0.538 5.095 4.556 0.001 0.000 0.350 71 H C 0.459 175.608 175.328 -0.300 0.000 1.080 71 H CA 1.510 57.196 56.048 -0.603 0.000 1.433 71 H CB -0.071 29.550 29.762 -0.235 0.000 1.432 71 H HN 1.070 nan 8.280 nan 0.000 0.592 72 G N 1.436 109.767 108.800 -0.782 0.000 2.663 72 G HA2 0.584 4.545 3.960 0.001 0.000 0.299 72 G HA3 0.584 4.545 3.960 0.001 0.000 0.299 72 G C -1.366 173.257 174.900 -0.460 0.000 1.372 72 G CA -0.399 44.426 45.100 -0.459 0.000 0.781 72 G HN 0.871 nan 8.290 nan 0.000 0.491 73 A N -0.334 122.354 122.820 -0.219 0.000 2.257 73 A HA 0.762 5.083 4.320 0.001 0.000 0.289 73 A C -1.296 176.233 177.584 -0.091 0.000 1.095 73 A CA -1.099 50.865 52.037 -0.121 0.000 0.836 73 A CB 0.701 19.668 19.000 -0.056 0.000 1.111 73 A HN 0.323 nan 8.150 nan 0.000 0.497 74 P HA -0.071 nan 4.420 nan 0.000 0.218 74 P C 1.326 178.615 177.300 -0.017 0.000 1.148 74 P CA 1.867 64.960 63.100 -0.012 0.000 0.822 74 P CB 0.138 31.851 31.700 0.022 0.000 0.784 75 G N -1.530 107.260 108.800 -0.018 0.000 2.813 75 G HA2 -0.044 3.916 3.960 0.001 0.000 0.209 75 G HA3 -0.044 3.916 3.960 0.001 0.000 0.209 75 G C 0.262 175.146 174.900 -0.027 0.000 1.150 75 G CA -0.021 45.069 45.100 -0.016 0.000 0.785 75 G HN 0.186 nan 8.290 nan 0.000 0.535 76 D N -0.190 120.183 120.400 -0.044 0.000 2.360 76 D HA 0.227 4.868 4.640 0.001 0.000 0.242 76 D C 1.229 177.499 176.300 -0.050 0.000 1.184 76 D CA -0.208 53.760 54.000 -0.052 0.000 0.930 76 D CB 1.090 41.843 40.800 -0.079 0.000 1.161 76 D HN -0.022 nan 8.370 nan 0.000 0.447 77 E N -0.054 120.118 120.200 -0.047 0.000 2.086 77 E HA 0.117 4.467 4.350 0.001 0.000 0.190 77 E C 0.171 176.740 176.600 -0.053 0.000 0.975 77 E CA 0.522 56.898 56.400 -0.041 0.000 0.813 77 E CB 0.144 29.825 29.700 -0.033 0.000 0.768 77 E HN 0.399 nan 8.360 nan 0.000 0.457 78 I N 2.842 123.372 120.570 -0.066 0.000 2.291 78 I HA 0.295 4.465 4.170 0.001 0.000 0.290 78 I C -0.416 175.620 176.117 -0.135 0.000 1.050 78 I CA -0.260 60.990 61.300 -0.084 0.000 1.245 78 I CB 0.296 38.252 38.000 -0.073 0.000 1.405 78 I HN 0.028 nan 8.210 nan 0.000 0.478 79 R N 2.897 123.309 120.500 -0.147 0.000 2.690 79 R HA 0.468 4.809 4.340 0.001 0.000 0.269 79 R C -1.274 174.939 176.300 -0.146 0.000 1.037 79 R CA -1.088 54.878 56.100 -0.224 0.000 0.877 79 R CB 0.964 31.159 30.300 -0.175 0.000 1.255 79 R HN 0.371 nan 8.270 nan 0.000 0.467 80 H N 0.171 119.199 119.070 -0.069 0.000 2.707 80 H HA 0.223 4.779 4.556 0.001 0.000 0.359 80 H C 1.143 176.430 175.328 -0.068 0.000 1.113 80 H CA 0.146 56.156 56.048 -0.063 0.000 1.422 80 H CB 1.524 31.293 29.762 0.011 0.000 1.443 80 H HN 0.826 nan 8.280 nan 0.000 0.591 81 A N 2.994 125.825 122.820 0.017 0.000 1.986 81 A HA -0.173 4.148 4.320 0.001 0.000 0.220 81 A C 2.374 180.034 177.584 0.127 0.000 1.171 81 A CA 1.774 53.825 52.037 0.023 0.000 0.640 81 A CB -0.894 18.057 19.000 -0.081 0.000 0.811 81 A HN 0.884 nan 8.150 nan 0.000 0.451 82 G N -0.781 108.114 108.800 0.158 0.000 3.088 82 G HA2 0.193 4.154 3.960 0.001 0.000 0.212 82 G HA3 0.193 4.154 3.960 0.001 0.000 0.212 82 G C -0.464 174.476 174.900 0.065 0.000 1.173 82 G CA 0.032 45.212 45.100 0.133 0.000 0.779 82 G HN 0.356 nan 8.290 nan 0.000 0.540 83 D N 1.014 121.460 120.400 0.076 0.000 2.383 83 D HA 0.181 4.822 4.640 0.001 0.000 0.245 83 D C 1.261 177.623 176.300 0.104 0.000 1.263 83 D CA -0.010 54.040 54.000 0.083 0.000 0.936 83 D CB 1.230 41.987 40.800 -0.071 0.000 1.053 83 D HN 0.135 nan 8.370 nan 0.000 0.507 84 L N 1.134 122.452 121.223 0.159 0.000 2.607 84 L HA 0.231 4.571 4.340 0.001 0.000 0.228 84 L C 1.544 178.512 176.870 0.164 0.000 1.123 84 L CA -0.073 54.853 54.840 0.144 0.000 0.890 84 L CB -0.276 41.885 42.059 0.170 0.000 1.103 84 L HN 0.554 nan 8.230 nan 0.000 0.468 85 G N 0.854 109.759 108.800 0.176 0.000 2.498 85 G HA2 -0.240 3.721 3.960 0.001 0.000 0.251 85 G HA3 -0.240 3.721 3.960 0.001 0.000 0.251 85 G C -0.328 174.655 174.900 0.137 0.000 1.170 85 G CA -0.466 44.724 45.100 0.149 0.000 0.944 85 G HN 0.236 nan 8.290 nan 0.000 0.567 86 N N -0.254 118.512 118.700 0.110 0.000 2.404 86 N HA 0.697 5.437 4.740 0.001 0.000 0.297 86 N C -1.114 174.435 175.510 0.066 0.000 1.163 86 N CA -0.429 52.680 53.050 0.097 0.000 0.864 86 N CB 1.890 40.424 38.487 0.078 0.000 1.247 86 N HN 0.401 nan 8.380 nan 0.000 0.510 87 I N 1.148 121.752 120.570 0.057 0.000 2.465 87 I HA 0.280 4.450 4.170 0.001 0.000 0.291 87 I C -0.562 175.574 176.117 0.032 0.000 1.014 87 I CA -0.902 60.382 61.300 -0.027 0.000 1.093 87 I CB 1.807 39.714 38.000 -0.155 0.000 1.267 87 I HN 0.143 nan 8.210 nan 0.000 0.431 88 V N 6.336 126.252 119.914 0.004 0.000 2.383 88 V HA 0.678 4.798 4.120 0.001 0.000 0.275 88 V C 0.384 176.493 176.094 0.025 0.000 1.036 88 V CA -0.829 61.492 62.300 0.035 0.000 0.889 88 V CB 1.112 32.945 31.823 0.017 0.000 0.985 88 V HN 0.827 nan 8.190 nan 0.000 0.459 89 A N 4.934 127.801 122.820 0.078 0.000 2.276 89 A HA 0.593 4.913 4.320 0.001 0.000 0.300 89 A C 0.483 178.086 177.584 0.031 0.000 1.235 89 A CA -0.644 51.414 52.037 0.035 0.000 0.867 89 A CB 0.035 19.068 19.000 0.055 0.000 1.137 89 A HN 0.984 nan 8.150 nan 0.000 0.527 90 N N 2.387 121.090 118.700 0.005 0.000 2.290 90 N HA 0.280 5.020 4.740 0.001 0.000 0.269 90 N C 1.107 176.623 175.510 0.010 0.000 1.295 90 N CA 0.239 53.293 53.050 0.005 0.000 0.932 90 N CB 0.110 38.594 38.487 -0.005 0.000 1.128 90 N HN 0.498 nan 8.380 nan 0.000 0.532 91 A N -1.289 121.535 122.820 0.007 0.000 2.070 91 A HA -0.140 4.180 4.320 0.001 0.000 0.220 91 A C 1.153 178.741 177.584 0.006 0.000 1.159 91 A CA 1.476 53.518 52.037 0.009 0.000 0.656 91 A CB -0.561 18.443 19.000 0.006 0.000 0.800 91 A HN 0.700 nan 8.150 nan 0.000 0.453 92 D N -1.658 118.742 120.400 -0.000 0.000 2.350 92 D HA 0.249 4.889 4.640 0.001 0.000 0.213 92 D C 1.244 177.539 176.300 -0.008 0.000 1.031 92 D CA 1.058 55.055 54.000 -0.004 0.000 0.861 92 D CB 0.323 41.117 40.800 -0.009 0.000 0.926 92 D HN 0.572 nan 8.370 nan 0.000 0.520 93 G N 0.580 109.375 108.800 -0.007 0.000 2.130 93 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 93 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 93 G C 0.082 174.958 174.900 -0.041 0.000 0.999 93 G CA -0.011 45.079 45.100 -0.016 0.000 0.686 93 G HN 0.225 nan 8.290 nan 0.000 0.515 94 V N 0.356 120.248 119.914 -0.038 0.000 2.459 94 V HA 0.846 4.966 4.120 0.001 0.000 0.295 94 V C 0.422 176.480 176.094 -0.060 0.000 1.029 94 V CA -0.188 62.080 62.300 -0.053 0.000 0.874 94 V CB 1.836 33.635 31.823 -0.041 0.000 0.985 94 V HN 1.262 nan 8.190 nan 0.000 0.438 95 A N 4.086 126.853 122.820 -0.088 0.000 2.285 95 A HA 0.749 5.070 4.320 0.001 0.000 0.310 95 A C -0.420 177.097 177.584 -0.112 0.000 1.266 95 A CA -0.495 51.483 52.037 -0.100 0.000 0.832 95 A CB 0.575 19.494 19.000 -0.136 0.000 1.163 95 A HN 0.825 nan 8.150 nan 0.000 0.499 96 E N 1.102 121.250 120.200 -0.087 0.000 2.176 96 E HA 0.607 4.958 4.350 0.001 0.000 0.267 96 E C -1.525 175.028 176.600 -0.080 0.000 0.893 96 E CA -0.463 55.887 56.400 -0.084 0.000 0.761 96 E CB 2.332 31.997 29.700 -0.058 0.000 1.133 96 E HN 0.489 nan 8.360 nan 0.000 0.409 97 V N 2.382 122.239 119.914 -0.094 0.000 3.236 97 V HA 0.380 4.500 4.120 0.001 0.000 0.287 97 V C -1.554 174.500 176.094 -0.067 0.000 1.491 97 V CA -0.363 61.891 62.300 -0.076 0.000 1.037 97 V CB 2.740 34.511 31.823 -0.087 0.000 1.160 97 V HN 0.670 nan 8.190 nan 0.000 0.453 98 T N 6.067 120.599 114.554 -0.037 0.000 2.792 98 T HA 0.723 5.074 4.350 0.001 0.000 0.280 98 T C -0.700 174.000 174.700 -0.000 0.000 0.990 98 T CA -0.230 61.860 62.100 -0.016 0.000 0.960 98 T CB 0.975 69.838 68.868 -0.009 0.000 0.939 98 T HN 0.540 nan 8.240 nan 0.000 0.439 99 L N 2.441 123.676 121.223 0.020 0.000 2.319 99 L HA 0.877 5.217 4.340 0.001 0.000 0.267 99 L C -0.688 176.208 176.870 0.043 0.000 1.011 99 L CA -1.288 53.576 54.840 0.040 0.000 0.818 99 L CB 1.890 43.996 42.059 0.078 0.000 1.316 99 L HN 0.274 nan 8.230 nan 0.000 0.432 100 V N 0.253 120.191 119.914 0.041 0.000 2.656 100 V HA 0.512 4.633 4.120 0.001 0.000 0.307 100 V C -1.365 174.754 176.094 0.042 0.000 1.051 100 V CA -0.381 61.941 62.300 0.037 0.000 0.893 100 V CB 2.230 34.069 31.823 0.026 0.000 0.999 100 V HN 0.777 nan 8.190 nan 0.000 0.426 101 D N 1.880 122.306 120.400 0.043 0.000 2.661 101 D HA 0.430 5.071 4.640 0.001 0.000 0.228 101 D C 0.357 176.681 176.300 0.039 0.000 1.210 101 D CA -0.454 53.572 54.000 0.044 0.000 0.826 101 D CB 1.943 42.777 40.800 0.057 0.000 1.542 101 D HN 0.320 nan 8.370 nan 0.000 0.447 102 N N 0.396 119.117 118.700 0.035 0.000 2.409 102 N HA -0.004 4.736 4.740 0.001 0.000 0.174 102 N C 0.491 176.026 175.510 0.041 0.000 1.037 102 N CA 0.700 53.769 53.050 0.032 0.000 0.898 102 N CB 0.344 38.844 38.487 0.022 0.000 1.010 102 N HN 0.501 nan 8.380 nan 0.000 0.445 103 Q N 0.383 120.214 119.800 0.051 0.000 2.280 103 Q HA 0.236 4.576 4.340 0.001 0.000 0.201 103 Q C 0.214 176.289 176.000 0.125 0.000 0.890 103 Q CA 0.109 55.953 55.803 0.069 0.000 0.947 103 Q CB 0.543 29.310 28.738 0.047 0.000 1.081 103 Q HN 0.406 nan 8.270 nan 0.000 0.502 104 I N -2.185 118.448 120.570 0.106 0.000 2.778 104 I HA 0.465 4.636 4.170 0.001 0.000 0.285 104 I C -2.814 173.341 176.117 0.064 0.000 1.236 104 I CA -2.574 58.792 61.300 0.110 0.000 1.089 104 I CB 0.469 38.517 38.000 0.080 0.000 1.601 104 I HN -0.279 nan 8.210 nan 0.000 0.573 105 P HA 0.203 nan 4.420 nan 0.000 0.272 105 P C 0.424 177.736 177.300 0.020 0.000 1.240 105 P CA -0.181 62.945 63.100 0.043 0.000 0.791 105 P CB 1.100 32.831 31.700 0.051 0.000 0.978 106 L N -0.777 120.454 121.223 0.013 0.000 2.640 106 L HA 0.200 4.540 4.340 0.001 0.000 0.230 106 L C 0.623 177.495 176.870 0.002 0.000 1.123 106 L CA 0.309 55.149 54.840 0.000 0.000 0.900 106 L CB -0.430 41.629 42.059 0.001 0.000 1.146 106 L HN 0.485 nan 8.230 nan 0.000 0.484 107 T N -3.176 111.385 114.554 0.012 0.000 2.812 107 T HA 0.761 5.112 4.350 0.001 0.000 0.294 107 T C 0.143 174.857 174.700 0.024 0.000 1.159 107 T CA -0.255 61.853 62.100 0.014 0.000 1.008 107 T CB 2.187 71.063 68.868 0.013 0.000 1.289 107 T HN 0.191 nan 8.240 nan 0.000 0.514 108 G N 1.093 109.907 108.800 0.023 0.000 2.741 108 G HA2 -0.062 3.899 3.960 0.001 0.000 0.222 108 G HA3 -0.062 3.899 3.960 0.001 0.000 0.222 108 G C -2.159 172.765 174.900 0.041 0.000 1.364 108 G CA -0.193 44.925 45.100 0.030 0.000 0.866 108 G HN 0.766 nan 8.290 nan 0.000 0.555 109 P HA 0.039 nan 4.420 nan 0.000 0.219 109 P C 1.156 178.518 177.300 0.103 0.000 1.150 109 P CA 1.288 64.425 63.100 0.062 0.000 0.814 109 P CB 0.009 31.740 31.700 0.052 0.000 0.787 110 N N -0.950 117.823 118.700 0.122 0.000 2.295 110 N HA 0.040 4.781 4.740 0.001 0.000 0.221 110 N C 0.052 175.671 175.510 0.182 0.000 1.129 110 N CA 0.109 53.299 53.050 0.234 0.000 0.836 110 N CB -0.526 38.088 38.487 0.211 0.000 1.040 110 N HN 0.005 nan 8.380 nan 0.000 0.494 111 S N 0.193 115.933 115.700 0.067 0.000 2.558 111 S HA 0.042 4.513 4.470 0.001 0.000 0.288 111 S C 1.325 175.844 174.600 -0.135 0.000 1.318 111 S CA -0.347 57.846 58.200 -0.010 0.000 1.056 111 S CB 0.569 63.763 63.200 -0.010 0.000 0.853 111 S HN 0.196 nan 8.310 nan 0.000 0.505 112 V N 3.319 123.133 119.914 -0.166 0.000 3.483 112 V HA 0.401 4.521 4.120 0.001 0.000 0.301 112 V C 0.251 176.237 176.094 -0.181 0.000 1.389 112 V CA -0.348 61.774 62.300 -0.297 0.000 1.101 112 V CB -0.108 31.554 31.823 -0.268 0.000 0.971 112 V HN 0.556 nan 8.190 nan 0.000 0.434 113 V N 2.981 122.829 119.914 -0.108 0.000 2.493 113 V HA 0.541 4.661 4.120 0.001 0.000 0.292 113 V C 1.654 177.705 176.094 -0.071 0.000 1.016 113 V CA 1.434 63.693 62.300 -0.069 0.000 1.097 113 V CB -0.220 31.579 31.823 -0.040 0.000 0.947 113 V HN 0.952 nan 8.190 nan 0.000 0.479 114 G N 4.411 113.177 108.800 -0.057 0.000 2.175 114 G HA2 -0.194 3.767 3.960 0.001 0.000 0.244 114 G HA3 -0.194 3.767 3.960 0.001 0.000 0.244 114 G C 0.315 175.189 174.900 -0.043 0.000 0.982 114 G CA 0.143 45.221 45.100 -0.037 0.000 0.641 114 G HN 0.614 nan 8.290 nan 0.000 0.527 115 R N -0.038 120.404 120.500 -0.097 0.000 2.867 115 R HA 0.855 5.196 4.340 0.001 0.000 0.227 115 R C 0.162 176.421 176.300 -0.067 0.000 1.372 115 R CA -0.125 55.909 56.100 -0.109 0.000 1.083 115 R CB 0.888 31.024 30.300 -0.273 0.000 1.596 115 R HN 0.593 nan 8.270 nan 0.000 0.522 116 A N 0.762 123.554 122.820 -0.046 0.000 2.356 116 A HA 0.619 4.940 4.320 0.001 0.000 0.323 116 A C -0.939 176.613 177.584 -0.052 0.000 1.119 116 A CA -0.719 51.297 52.037 -0.035 0.000 0.790 116 A CB 1.038 20.026 19.000 -0.020 0.000 1.273 116 A HN 0.458 nan 8.150 nan 0.000 0.452 117 L N 1.621 122.795 121.223 -0.082 0.000 2.307 117 L HA 0.611 4.951 4.340 0.001 0.000 0.284 117 L C -0.964 175.808 176.870 -0.163 0.000 1.023 117 L CA -0.744 54.005 54.840 -0.152 0.000 0.810 117 L CB 1.836 43.823 42.059 -0.121 0.000 1.231 117 L HN 0.452 nan 8.230 nan 0.000 0.423 118 V N 3.906 123.680 119.914 -0.235 0.000 2.588 118 V HA 0.386 4.506 4.120 0.001 0.000 0.304 118 V C -0.404 175.566 176.094 -0.207 0.000 1.042 118 V CA -0.758 61.366 62.300 -0.294 0.000 0.877 118 V CB 2.447 33.900 31.823 -0.618 0.000 0.996 118 V HN 0.437 nan 8.190 nan 0.000 0.425 119 V N 4.973 124.831 119.914 -0.093 0.000 2.427 119 V HA 0.548 4.669 4.120 0.001 0.000 0.286 119 V C -0.219 175.831 176.094 -0.074 0.000 1.034 119 V CA -0.136 62.200 62.300 0.061 0.000 0.893 119 V CB 1.106 33.000 31.823 0.119 0.000 0.982 119 V HN 0.904 nan 8.190 nan 0.000 0.452 120 H N 3.854 123.016 119.070 0.154 0.000 2.517 120 H HA 0.308 4.865 4.556 0.001 0.000 0.346 120 H C 0.619 176.100 175.328 0.255 0.000 1.222 120 H CA 0.024 56.177 56.048 0.175 0.000 1.314 120 H CB 1.881 31.762 29.762 0.197 0.000 1.609 120 H HN 0.822 nan 8.280 nan 0.000 0.571 121 E N 0.908 121.310 120.200 0.337 0.000 2.158 121 E HA 0.004 4.354 4.350 0.001 0.000 0.191 121 E C -0.215 176.471 176.600 0.142 0.000 0.982 121 E CA 0.521 57.079 56.400 0.262 0.000 0.823 121 E CB 0.389 30.187 29.700 0.164 0.000 0.766 121 E HN 0.356 nan 8.360 nan 0.000 0.468 122 L N 0.746 122.021 121.223 0.087 0.000 2.279 122 L HA 0.375 4.715 4.340 0.001 0.000 0.262 122 L C 0.119 176.961 176.870 -0.046 0.000 1.019 122 L CA -1.111 53.703 54.840 -0.043 0.000 0.823 122 L CB 1.451 43.503 42.059 -0.013 0.000 1.358 122 L HN -0.016 nan 8.230 nan 0.000 0.432 123 E N 1.066 121.218 120.200 -0.079 0.000 2.414 123 E HA -0.068 4.282 4.350 0.001 0.000 0.263 123 E C -0.934 175.685 176.600 0.032 0.000 1.000 123 E CA -0.422 55.961 56.400 -0.029 0.000 0.914 123 E CB 0.791 30.472 29.700 -0.031 0.000 0.948 123 E HN 0.445 nan 8.360 nan 0.000 0.444 124 D N 3.049 123.503 120.400 0.090 0.000 2.351 124 D HA -0.043 4.597 4.640 0.001 0.000 0.251 124 D C 0.103 176.482 176.300 0.133 0.000 1.137 124 D CA -0.331 53.765 54.000 0.160 0.000 0.879 124 D CB 1.013 42.000 40.800 0.311 0.000 1.181 124 D HN 0.509 nan 8.370 nan 0.000 0.448 125 D N 2.945 123.417 120.400 0.120 0.000 2.328 125 D HA -0.027 4.613 4.640 0.001 0.000 0.221 125 D C 1.038 177.408 176.300 0.118 0.000 1.072 125 D CA -0.296 53.760 54.000 0.092 0.000 0.850 125 D CB -0.222 40.610 40.800 0.053 0.000 0.922 125 D HN 0.273 nan 8.370 nan 0.000 0.516 126 L N -0.726 120.613 121.223 0.192 0.000 4.625 126 L HA -0.171 4.170 4.340 0.001 0.000 0.428 126 L C 1.676 178.567 176.870 0.034 0.000 1.129 126 L CA 1.072 55.957 54.840 0.076 0.000 0.978 126 L CB -1.893 40.183 42.059 0.028 0.000 2.043 126 L HN 0.508 nan 8.230 nan 0.000 0.847 127 G N -2.314 106.582 108.800 0.160 0.000 2.284 127 G HA2 -0.309 3.651 3.960 0.001 0.000 0.230 127 G HA3 -0.309 3.651 3.960 0.001 0.000 0.230 127 G C 0.780 175.713 174.900 0.055 0.000 1.021 127 G CA 0.180 45.341 45.100 0.102 0.000 0.619 127 G HN 0.314 nan 8.290 nan 0.000 0.510 128 K N 1.576 122.002 120.400 0.043 0.000 2.551 128 K HA 0.337 4.658 4.320 0.001 0.000 0.204 128 K C 1.753 178.376 176.600 0.039 0.000 1.033 128 K CA 0.586 56.891 56.287 0.030 0.000 1.187 128 K CB 0.460 32.971 32.500 0.019 0.000 0.900 128 K HN 0.471 nan 8.250 nan 0.000 0.499 129 G N 0.819 109.652 108.800 0.054 0.000 3.042 129 G HA2 0.089 4.049 3.960 0.001 0.000 0.212 129 G HA3 0.089 4.049 3.960 0.001 0.000 0.212 129 G C 0.858 175.803 174.900 0.076 0.000 1.166 129 G CA 0.035 45.173 45.100 0.063 0.000 0.767 129 G HN 0.365 nan 8.290 nan 0.000 0.546 130 G N 0.388 109.227 108.800 0.064 0.000 2.396 130 G HA2 -0.278 3.682 3.960 0.001 0.000 0.288 130 G HA3 -0.278 3.682 3.960 0.001 0.000 0.288 130 G C -0.019 174.934 174.900 0.088 0.000 0.926 130 G CA 1.037 46.172 45.100 0.057 0.000 1.211 130 G HN 0.905 nan 8.290 nan 0.000 0.496 131 H N -1.878 117.191 119.070 -0.002 0.000 2.771 131 H HA 0.519 5.076 4.556 0.001 0.000 0.367 131 H C 1.228 176.549 175.328 -0.012 0.000 1.172 131 H CA -0.303 55.741 56.048 -0.006 0.000 1.186 131 H CB 1.267 31.024 29.762 -0.008 0.000 1.790 131 H HN 0.113 nan 8.280 nan 0.000 0.556 132 E N 1.994 122.370 120.200 0.293 0.000 2.153 132 E HA -0.133 4.218 4.350 0.001 0.000 0.194 132 E C 0.966 177.673 176.600 0.179 0.000 0.988 132 E CA 1.202 57.717 56.400 0.192 0.000 0.811 132 E CB 0.114 29.881 29.700 0.112 0.000 0.746 132 E HN 0.679 nan 8.360 nan 0.000 0.466 133 L N 0.047 121.411 121.223 0.235 0.000 2.509 133 L HA 0.032 4.373 4.340 0.001 0.000 0.222 133 L C 2.368 179.171 176.870 -0.111 0.000 1.123 133 L CA -0.032 54.774 54.840 -0.058 0.000 0.856 133 L CB 0.099 42.011 42.059 -0.245 0.000 0.985 133 L HN 0.039 nan 8.230 nan 0.000 0.456 134 S N 0.425 116.109 115.700 -0.027 0.000 2.387 134 S HA -0.119 4.352 4.470 0.001 0.000 0.230 134 S C 1.731 176.341 174.600 0.017 0.000 1.035 134 S CA 1.321 59.517 58.200 -0.005 0.000 1.014 134 S CB -0.118 63.120 63.200 0.063 0.000 0.836 134 S HN 0.371 nan 8.310 nan 0.000 0.466 135 L N 0.787 122.020 121.223 0.016 0.000 2.592 135 L HA 0.102 4.442 4.340 0.001 0.000 0.227 135 L C 2.147 179.039 176.870 0.037 0.000 1.127 135 L CA 0.736 55.597 54.840 0.036 0.000 0.884 135 L CB -0.261 41.812 42.059 0.023 0.000 1.065 135 L HN 0.451 nan 8.230 nan 0.000 0.457 136 T N -5.878 108.650 114.554 -0.043 0.000 3.182 136 T HA -0.038 4.312 4.350 0.001 0.000 0.244 136 T C 1.597 176.090 174.700 -0.345 0.000 0.981 136 T CA 0.817 62.868 62.100 -0.081 0.000 1.182 136 T CB -0.061 68.746 68.868 -0.102 0.000 1.043 136 T HN 0.146 nan 8.240 nan 0.000 0.424 137 T N -2.090 112.181 114.554 -0.471 0.000 2.985 137 T HA 0.496 4.847 4.350 0.001 0.000 0.254 137 T C 1.883 176.147 174.700 -0.725 0.000 1.021 137 T CA 0.908 62.615 62.100 -0.655 0.000 0.957 137 T CB -0.020 68.609 68.868 -0.399 0.000 1.047 137 T HN 1.235 nan 8.240 nan 0.000 0.511 138 G N 2.534 110.901 108.800 -0.722 0.000 2.184 138 G HA2 -0.376 3.584 3.960 0.001 0.000 0.264 138 G HA3 -0.376 3.584 3.960 0.001 0.000 0.264 138 G C 0.281 175.057 174.900 -0.206 0.000 0.975 138 G CA 0.429 45.283 45.100 -0.409 0.000 0.642 138 G HN 1.018 nan 8.290 nan 0.000 0.536 139 N N -1.616 116.921 118.700 -0.271 0.000 2.738 139 N HA -0.173 4.567 4.740 0.001 0.000 0.249 139 N C 1.196 176.615 175.510 -0.152 0.000 1.047 139 N CA 0.874 53.763 53.050 -0.268 0.000 0.707 139 N CB -1.116 37.142 38.487 -0.381 0.000 0.937 139 N HN 1.525 nan 8.380 nan 0.000 0.545 140 A N 0.559 123.298 122.820 -0.134 0.000 2.251 140 A HA 0.497 4.817 4.320 0.001 0.000 0.209 140 A C 1.428 179.021 177.584 0.015 0.000 1.187 140 A CA 1.417 53.420 52.037 -0.056 0.000 0.823 140 A CB -0.124 18.821 19.000 -0.092 0.000 0.846 140 A HN 1.250 nan 8.150 nan 0.000 0.486 141 G N -1.320 107.480 108.800 0.000 0.000 2.642 141 G HA2 0.205 4.166 3.960 0.001 0.000 0.231 141 G HA3 0.205 4.166 3.960 0.001 0.000 0.231 141 G C 0.569 175.569 174.900 0.166 0.000 1.338 141 G CA -0.303 44.836 45.100 0.065 0.000 0.883 141 G HN 1.414 nan 8.290 nan 0.000 0.570 142 G N -0.758 108.134 108.800 0.153 0.000 2.684 142 G HA2 0.500 4.461 3.960 0.001 0.000 0.255 142 G HA3 0.500 4.461 3.960 0.001 0.000 0.255 142 G C 0.200 175.224 174.900 0.207 0.000 1.219 142 G CA -0.054 45.143 45.100 0.161 0.000 0.901 142 G HN 0.752 nan 8.290 nan 0.000 0.548 143 R N 0.248 120.807 120.500 0.098 0.000 2.215 143 R HA 0.308 4.648 4.340 0.001 0.000 0.336 143 R C 0.946 177.221 176.300 -0.041 0.000 0.996 143 R CA -0.514 55.562 56.100 -0.040 0.000 0.847 143 R CB 1.419 31.652 30.300 -0.113 0.000 1.127 143 R HN 0.379 nan 8.270 nan 0.000 0.465 144 L N 1.453 122.650 121.223 -0.044 0.000 2.162 144 L HA 0.227 4.567 4.340 0.001 0.000 0.205 144 L C 0.671 177.514 176.870 -0.046 0.000 1.086 144 L CA 0.595 55.422 54.840 -0.022 0.000 0.778 144 L CB 0.175 42.232 42.059 -0.002 0.000 0.928 144 L HN 0.670 nan 8.230 nan 0.000 0.446 145 A N -1.227 121.548 122.820 -0.075 0.000 2.605 145 A HA 0.576 4.896 4.320 0.001 0.000 0.294 145 A C -1.271 176.259 177.584 -0.089 0.000 1.062 145 A CA -0.641 51.357 52.037 -0.065 0.000 0.682 145 A CB 0.963 19.937 19.000 -0.043 0.000 1.278 145 A HN 0.198 nan 8.150 nan 0.000 0.410 146 c N -0.624 117.931 118.600 -0.075 0.000 3.288 146 c HA 1.054 5.625 4.570 0.001 0.000 0.318 146 c C 0.136 174.198 174.090 -0.047 0.000 1.356 146 c CA -0.116 56.162 56.329 -0.084 0.000 1.359 146 c CB 1.240 43.671 42.510 -0.132 0.000 1.688 146 c HN 2.316 nan 8.230 nan 0.000 0.467 147 G N 0.175 108.952 108.800 -0.039 0.000 2.696 147 G HA2 0.632 4.592 3.960 0.001 0.000 0.295 147 G HA3 0.632 4.592 3.960 0.001 0.000 0.295 147 G C -1.306 173.580 174.900 -0.023 0.000 1.398 147 G CA -0.554 44.532 45.100 -0.023 0.000 0.920 147 G HN 1.167 nan 8.290 nan 0.000 0.492 148 V N 0.803 120.706 119.914 -0.017 0.000 2.715 148 V HA 0.173 4.294 4.120 0.001 0.000 0.299 148 V C 0.671 176.754 176.094 -0.019 0.000 1.054 148 V CA -0.483 61.806 62.300 -0.017 0.000 1.077 148 V CB 1.553 33.370 31.823 -0.010 0.000 0.972 148 V HN 0.486 nan 8.190 nan 0.000 0.484 149 V N 4.987 124.884 119.914 -0.029 0.000 2.397 149 V HA 0.428 4.549 4.120 0.001 0.000 0.262 149 V C 0.929 177.010 176.094 -0.023 0.000 1.047 149 V CA 0.418 62.702 62.300 -0.028 0.000 1.003 149 V CB 0.383 32.177 31.823 -0.047 0.000 1.037 149 V HN 1.035 nan 8.190 nan 0.000 0.480 150 G N 4.490 113.282 108.800 -0.013 0.000 2.471 150 G HA2 0.669 4.629 3.960 0.001 0.000 0.332 150 G HA3 0.669 4.629 3.960 0.001 0.000 0.332 150 G C -0.622 174.273 174.900 -0.008 0.000 1.176 150 G CA -0.991 44.102 45.100 -0.011 0.000 0.949 150 G HN 0.580 nan 8.290 nan 0.000 0.488 151 L N 0.744 121.963 121.223 -0.007 0.000 2.439 151 L HA 0.417 4.757 4.340 0.001 0.000 0.269 151 L C 0.779 177.648 176.870 -0.002 0.000 1.179 151 L CA -0.155 54.682 54.840 -0.005 0.000 0.828 151 L CB 0.905 42.961 42.059 -0.004 0.000 1.106 151 L HN 0.647 nan 8.230 nan 0.000 0.467 152 T N -0.456 114.098 114.554 -0.001 0.000 2.838 152 T HA 0.692 5.043 4.350 0.001 0.000 0.292 152 T C -2.485 172.215 174.700 0.000 0.000 1.113 152 T CA -1.345 60.754 62.100 -0.000 0.000 1.008 152 T CB 1.528 70.396 68.868 0.000 0.000 1.259 152 T HN 0.314 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 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726