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_A 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 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 3.583 118.140 114.554 0.005 0.000 2.786 2 T HA 0.581 4.930 4.350 -0.001 0.000 0.283 2 T C -0.605 174.098 174.700 0.005 0.000 0.992 2 T CA -0.631 61.472 62.100 0.005 0.000 0.954 2 T CB 0.983 69.853 68.868 0.005 0.000 0.934 2 T HN 0.574 nan 8.240 nan 0.000 0.440 3 K N 3.036 123.439 120.400 0.005 0.000 2.259 3 K HA 0.664 4.984 4.320 -0.001 0.000 0.252 3 K C -0.753 175.849 176.600 0.004 0.000 0.936 3 K CA -1.001 55.288 56.287 0.004 0.000 0.810 3 K CB 2.506 35.008 32.500 0.003 0.000 1.143 3 K HN 0.408 nan 8.250 nan 0.000 0.427 4 K N 0.552 120.953 120.400 0.002 0.000 2.422 4 K HA 0.710 5.029 4.320 -0.001 0.000 0.251 4 K C -1.359 175.241 176.600 0.000 0.000 0.933 4 K CA -0.706 55.582 56.287 0.003 0.000 0.798 4 K CB 2.428 34.930 32.500 0.003 0.000 1.238 4 K HN 0.821 nan 8.250 nan 0.000 0.428 5 A N 1.294 124.115 122.820 0.001 0.000 2.566 5 A HA 0.816 5.135 4.320 -0.001 0.000 0.292 5 A C -1.724 175.862 177.584 0.003 0.000 1.112 5 A CA -0.696 51.340 52.037 -0.002 0.000 0.707 5 A CB 1.937 20.932 19.000 -0.008 0.000 1.302 5 A HN 0.413 nan 8.150 nan 0.000 0.409 6 V N -0.637 119.278 119.914 0.001 0.000 3.078 6 V HA 0.912 5.031 4.120 -0.001 0.000 0.311 6 V C -0.811 175.286 176.094 0.005 0.000 1.138 6 V CA 0.100 62.404 62.300 0.006 0.000 1.007 6 V CB 2.096 33.921 31.823 0.004 0.000 1.045 6 V HN 2.157 nan 8.190 nan 0.000 0.432 7 A N 3.957 126.785 122.820 0.012 0.000 2.381 7 A HA 0.788 5.107 4.320 -0.001 0.000 0.299 7 A C -1.413 176.178 177.584 0.012 0.000 1.049 7 A CA -0.452 51.591 52.037 0.010 0.000 0.715 7 A CB 1.855 20.865 19.000 0.017 0.000 1.222 7 A HN 1.004 nan 8.150 nan 0.000 0.428 8 V N 3.717 123.633 119.914 0.003 0.000 2.333 8 V HA 0.290 4.409 4.120 -0.001 0.000 0.274 8 V C -0.605 175.487 176.094 -0.003 0.000 1.028 8 V CA -0.377 61.923 62.300 0.000 0.000 0.851 8 V CB 0.836 32.656 31.823 -0.005 0.000 1.000 8 V HN 0.715 nan 8.190 nan 0.000 0.456 9 L N 6.843 128.066 121.223 0.001 0.000 2.290 9 L HA 0.513 4.853 4.340 -0.001 0.000 0.284 9 L C 0.304 177.164 176.870 -0.017 0.000 1.078 9 L CA 0.509 55.345 54.840 -0.006 0.000 0.815 9 L CB 0.586 42.652 42.059 0.011 0.000 1.162 9 L HN 0.580 nan 8.230 nan 0.000 0.435 10 K N 1.454 121.840 120.400 -0.024 0.000 2.480 10 K HA 0.924 5.243 4.320 -0.001 0.000 0.258 10 K C -0.443 176.139 176.600 -0.031 0.000 0.990 10 K CA -1.008 55.264 56.287 -0.025 0.000 0.857 10 K CB 2.756 35.245 32.500 -0.020 0.000 1.384 10 K HN 0.686 nan 8.250 nan 0.000 0.446 11 G N 0.154 108.938 108.800 -0.027 0.000 2.489 11 G HA2 0.083 4.043 3.960 -0.001 0.000 0.305 11 G HA3 0.083 4.043 3.960 -0.001 0.000 0.305 11 G C -1.324 173.565 174.900 -0.019 0.000 1.311 11 G CA -0.695 44.388 45.100 -0.028 0.000 0.813 11 G HN 0.416 nan 8.290 nan 0.000 0.480 12 N N 1.198 119.889 118.700 -0.016 0.000 3.243 12 N HA 0.343 5.082 4.740 -0.001 0.000 0.310 12 N C 0.341 175.848 175.510 -0.005 0.000 1.313 12 N CA 0.671 53.716 53.050 -0.008 0.000 1.204 12 N CB -0.040 38.444 38.487 -0.004 0.000 1.483 12 N HN 0.776 nan 8.380 nan 0.000 0.553 13 S N -1.043 114.652 115.700 -0.008 0.000 3.319 13 S HA 0.320 4.789 4.470 -0.001 0.000 0.310 13 S C -0.148 174.445 174.600 -0.010 0.000 1.223 13 S CA -0.715 57.481 58.200 -0.006 0.000 1.189 13 S CB 1.098 64.295 63.200 -0.005 0.000 1.514 13 S HN 0.065 nan 8.310 nan 0.000 0.554 14 N N 0.182 118.874 118.700 -0.012 0.000 2.235 14 N HA 0.346 5.085 4.740 -0.001 0.000 0.231 14 N C -0.920 174.575 175.510 -0.025 0.000 1.177 14 N CA 0.106 53.146 53.050 -0.016 0.000 0.874 14 N CB 1.115 39.595 38.487 -0.011 0.000 1.097 14 N HN 0.399 nan 8.380 nan 0.000 0.518 15 V N 1.228 121.123 119.914 -0.032 0.000 2.461 15 V HA 0.280 4.399 4.120 -0.001 0.000 0.275 15 V C 0.302 176.372 176.094 -0.040 0.000 1.047 15 V CA -0.130 62.142 62.300 -0.047 0.000 0.955 15 V CB 1.440 33.227 31.823 -0.060 0.000 0.988 15 V HN 0.072 nan 8.190 nan 0.000 0.471 16 E N 2.104 122.279 120.200 -0.042 0.000 2.393 16 E HA 0.825 5.174 4.350 -0.001 0.000 0.273 16 E C -0.182 176.396 176.600 -0.037 0.000 0.918 16 E CA -0.580 55.801 56.400 -0.033 0.000 0.773 16 E CB 2.636 32.320 29.700 -0.027 0.000 1.275 16 E HN 0.875 nan 8.360 nan 0.000 0.451 17 G N -0.121 108.663 108.800 -0.026 0.000 2.523 17 G HA2 0.480 4.439 3.960 -0.001 0.000 0.291 17 G HA3 0.480 4.439 3.960 -0.001 0.000 0.291 17 G C -1.716 173.177 174.900 -0.011 0.000 1.450 17 G CA -0.488 44.596 45.100 -0.026 0.000 0.790 17 G HN 0.318 nan 8.290 nan 0.000 0.496 18 V N -0.339 119.568 119.914 -0.013 0.000 2.735 18 V HA 0.775 4.895 4.120 -0.001 0.000 0.310 18 V C -0.446 175.654 176.094 0.009 0.000 1.061 18 V CA -0.757 61.543 62.300 -0.000 0.000 0.913 18 V CB 1.822 33.641 31.823 -0.007 0.000 1.005 18 V HN 0.719 nan 8.190 nan 0.000 0.428 19 V N 2.832 122.766 119.914 0.033 0.000 2.577 19 V HA 0.642 4.762 4.120 -0.001 0.000 0.303 19 V C -0.009 176.111 176.094 0.043 0.000 1.042 19 V CA -0.455 61.879 62.300 0.057 0.000 0.872 19 V CB 2.310 34.222 31.823 0.148 0.000 0.998 19 V HN 1.043 nan 8.190 nan 0.000 0.423 20 T N 3.079 117.653 114.554 0.033 0.000 2.855 20 T HA 0.879 5.229 4.350 -0.001 0.000 0.281 20 T C -0.986 173.733 174.700 0.032 0.000 1.007 20 T CA -0.659 61.456 62.100 0.025 0.000 1.009 20 T CB 1.597 70.473 68.868 0.013 0.000 0.983 20 T HN 0.230 nan 8.240 nan 0.000 0.455 21 L N 2.542 123.780 121.223 0.025 0.000 2.362 21 L HA 0.821 5.160 4.340 -0.001 0.000 0.271 21 L C 0.102 176.982 176.870 0.016 0.000 1.002 21 L CA -0.530 54.325 54.840 0.025 0.000 0.818 21 L CB 2.332 44.404 42.059 0.021 0.000 1.298 21 L HN 1.080 nan 8.230 nan 0.000 0.420 22 S N 1.618 117.328 115.700 0.017 0.000 2.541 22 S HA 0.911 5.380 4.470 -0.001 0.000 0.271 22 S C -1.199 173.409 174.600 0.014 0.000 1.133 22 S CA -0.730 57.478 58.200 0.012 0.000 0.876 22 S CB 2.183 65.389 63.200 0.010 0.000 1.105 22 S HN 0.725 nan 8.310 nan 0.000 0.470 23 Q N 0.548 120.354 119.800 0.012 0.000 2.522 23 Q HA 0.594 4.933 4.340 -0.001 0.000 0.285 23 Q C -2.317 173.689 176.000 0.010 0.000 0.982 23 Q CA -0.888 54.923 55.803 0.013 0.000 0.805 23 Q CB 1.788 30.535 28.738 0.015 0.000 1.457 23 Q HN 0.666 nan 8.270 nan 0.000 0.394 24 D N 2.652 123.058 120.400 0.011 0.000 2.505 24 D HA 0.305 4.944 4.640 -0.001 0.000 0.250 24 D C -0.686 175.621 176.300 0.010 0.000 1.164 24 D CA -0.082 53.923 54.000 0.009 0.000 0.870 24 D CB 1.118 41.922 40.800 0.008 0.000 1.160 24 D HN 0.680 nan 8.370 nan 0.000 0.549 25 D N 1.565 121.971 120.400 0.010 0.000 3.555 25 D HA -0.248 4.392 4.640 -0.001 0.000 0.215 25 D C 0.592 176.900 176.300 0.013 0.000 1.480 25 D CA 0.434 54.441 54.000 0.011 0.000 1.126 25 D CB -0.662 40.144 40.800 0.009 0.000 0.676 25 D HN 0.569 nan 8.370 nan 0.000 0.824 26 D N 1.190 121.598 120.400 0.013 0.000 2.392 26 D HA 0.136 4.775 4.640 -0.001 0.000 0.228 26 D C 1.042 177.352 176.300 0.016 0.000 1.003 26 D CA 1.265 55.274 54.000 0.015 0.000 0.917 26 D CB -0.469 40.339 40.800 0.014 0.000 0.890 26 D HN 0.562 nan 8.370 nan 0.000 0.532 27 G N 0.202 109.011 108.800 0.015 0.000 2.750 27 G HA2 0.225 4.184 3.960 -0.001 0.000 0.250 27 G HA3 0.225 4.184 3.960 -0.001 0.000 0.250 27 G C -2.216 172.695 174.900 0.018 0.000 1.230 27 G CA -0.912 44.197 45.100 0.015 0.000 0.883 27 G HN 0.167 nan 8.290 nan 0.000 0.573 28 P HA 0.258 nan 4.420 nan 0.000 0.274 28 P C -0.140 177.174 177.300 0.023 0.000 1.256 28 P CA -0.104 63.010 63.100 0.022 0.000 0.795 28 P CB 0.692 32.404 31.700 0.021 0.000 1.038 29 T N 0.822 115.393 114.554 0.029 0.000 2.771 29 T HA 0.373 4.722 4.350 -0.001 0.000 0.281 29 T C -0.230 174.489 174.700 0.033 0.000 0.982 29 T CA -0.307 61.810 62.100 0.029 0.000 0.978 29 T CB 0.173 69.060 68.868 0.032 0.000 0.930 29 T HN 0.193 nan 8.240 nan 0.000 0.447 30 T N 3.112 117.683 114.554 0.029 0.000 2.767 30 T HA 0.485 4.835 4.350 -0.001 0.000 0.288 30 T C -0.150 174.572 174.700 0.037 0.000 0.963 30 T CA -0.507 61.610 62.100 0.030 0.000 1.019 30 T CB 0.820 69.701 68.868 0.020 0.000 0.923 30 T HN 0.317 nan 8.240 nan 0.000 0.468 31 V N 5.178 125.121 119.914 0.049 0.000 2.407 31 V HA 0.379 4.498 4.120 -0.001 0.000 0.291 31 V C -0.286 175.834 176.094 0.042 0.000 1.018 31 V CA -1.056 61.285 62.300 0.067 0.000 0.842 31 V CB 1.389 33.288 31.823 0.125 0.000 0.996 31 V HN 0.804 nan 8.190 nan 0.000 0.426 32 N N 4.002 122.718 118.700 0.028 0.000 2.444 32 N HA 0.509 5.248 4.740 -0.001 0.000 0.262 32 N C -0.905 174.593 175.510 -0.020 0.000 0.974 32 N CA -0.259 52.789 53.050 -0.003 0.000 0.933 32 N CB 2.545 41.029 38.487 -0.004 0.000 1.137 32 N HN 0.363 nan 8.380 nan 0.000 0.498 33 V N 2.518 122.386 119.914 -0.075 0.000 2.459 33 V HA 0.474 4.593 4.120 -0.001 0.000 0.295 33 V C 0.244 176.261 176.094 -0.128 0.000 1.029 33 V CA -0.730 61.484 62.300 -0.143 0.000 0.874 33 V CB 1.949 33.555 31.823 -0.362 0.000 0.985 33 V HN 0.571 nan 8.190 nan 0.000 0.438 34 R N 4.793 125.232 120.500 -0.101 0.000 2.500 34 R HA 0.708 5.047 4.340 -0.001 0.000 0.299 34 R C -1.857 174.391 176.300 -0.087 0.000 1.038 34 R CA -0.431 55.616 56.100 -0.089 0.000 0.903 34 R CB 1.318 31.584 30.300 -0.057 0.000 1.177 34 R HN 0.750 nan 8.270 nan 0.000 0.455 35 I N 3.222 123.727 120.570 -0.108 0.000 2.533 35 I HA 0.329 4.498 4.170 -0.001 0.000 0.290 35 I C -0.056 176.005 176.117 -0.094 0.000 1.056 35 I CA -0.735 60.504 61.300 -0.101 0.000 1.057 35 I CB 2.577 40.496 38.000 -0.135 0.000 1.240 35 I HN 0.632 nan 8.210 nan 0.000 0.423 36 T N 0.603 115.113 114.554 -0.074 0.000 2.932 36 T HA 0.706 5.055 4.350 -0.001 0.000 0.289 36 T C 0.676 175.337 174.700 -0.066 0.000 1.039 36 T CA -0.004 62.058 62.100 -0.064 0.000 1.024 36 T CB 1.872 70.713 68.868 -0.045 0.000 1.090 36 T HN 1.105 nan 8.240 nan 0.000 0.496 37 G N 0.602 109.368 108.800 -0.055 0.000 2.157 37 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.248 37 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.248 37 G C -0.067 174.796 174.900 -0.061 0.000 0.979 37 G CA 0.058 45.130 45.100 -0.047 0.000 0.650 37 G HN 0.879 nan 8.290 nan 0.000 0.529 38 L N 0.799 121.961 121.223 -0.101 0.000 2.418 38 L HA 0.642 4.982 4.340 -0.001 0.000 0.265 38 L C 1.295 178.155 176.870 -0.017 0.000 1.143 38 L CA -0.288 54.456 54.840 -0.161 0.000 0.809 38 L CB 1.032 42.874 42.059 -0.361 0.000 1.124 38 L HN 0.326 nan 8.230 nan 0.000 0.456 39 A N 3.241 126.124 122.820 0.105 0.000 2.440 39 A HA 0.440 4.760 4.320 -0.001 0.000 0.251 39 A C -2.271 175.448 177.584 0.224 0.000 1.089 39 A CA -1.185 50.950 52.037 0.164 0.000 0.779 39 A CB -0.431 18.676 19.000 0.178 0.000 1.022 39 A HN 0.409 nan 8.150 nan 0.000 0.492 40 P HA 0.407 nan 4.420 nan 0.000 0.266 40 P C 0.702 178.061 177.300 0.098 0.000 1.195 40 P CA 1.414 64.572 63.100 0.096 0.000 0.768 40 P CB 0.702 32.431 31.700 0.048 0.000 0.838 41 G N 1.061 109.917 108.800 0.094 0.000 2.293 41 G HA2 0.077 4.036 3.960 -0.001 0.000 0.282 41 G HA3 0.077 4.036 3.960 -0.001 0.000 0.282 41 G C -1.881 173.035 174.900 0.027 0.000 1.299 41 G CA -0.932 44.182 45.100 0.023 0.000 1.018 41 G HN 0.466 nan 8.290 nan 0.000 0.478 42 L N 1.602 122.778 121.223 -0.078 0.000 2.350 42 L HA 0.669 5.008 4.340 -0.001 0.000 0.275 42 L C 0.275 176.999 176.870 -0.242 0.000 1.099 42 L CA -0.202 54.603 54.840 -0.059 0.000 0.808 42 L CB 1.192 43.232 42.059 -0.031 0.000 1.149 42 L HN 0.604 nan 8.230 nan 0.000 0.442 43 H N 1.307 120.401 119.070 0.040 0.000 2.771 43 H HA 0.365 4.920 4.556 -0.001 0.000 0.361 43 H C -0.154 175.223 175.328 0.082 0.000 1.108 43 H CA -0.769 55.319 56.048 0.067 0.000 1.201 43 H CB 1.942 31.736 29.762 0.054 0.000 1.681 43 H HN 0.723 nan 8.280 nan 0.000 0.534 44 G N 1.575 110.502 108.800 0.212 0.000 2.398 44 G HA2 0.255 4.214 3.960 -0.001 0.000 0.246 44 G HA3 0.255 4.214 3.960 -0.001 0.000 0.246 44 G C -1.039 173.887 174.900 0.044 0.000 1.289 44 G CA 0.056 45.202 45.100 0.077 0.000 0.869 44 G HN 0.371 nan 8.290 nan 0.000 0.543 45 F N 2.905 122.562 119.950 -0.488 0.000 2.659 45 F HA 0.504 5.030 4.527 -0.001 0.000 0.342 45 F C -0.524 175.033 175.800 -0.405 0.000 1.168 45 F CA -0.975 56.850 58.000 -0.291 0.000 1.003 45 F CB 1.085 40.018 39.000 -0.112 0.000 1.267 45 F HN 0.613 nan 8.300 nan 0.000 0.463 46 H N 4.311 123.252 119.070 -0.215 0.000 2.865 46 H HA 0.558 5.113 4.556 -0.001 0.000 0.372 46 H C -1.417 173.765 175.328 -0.243 0.000 1.173 46 H CA -1.195 54.695 56.048 -0.264 0.000 1.147 46 H CB 2.528 32.031 29.762 -0.431 0.000 1.805 46 H HN 0.659 nan 8.280 nan 0.000 0.553 47 L N 2.911 124.102 121.223 -0.052 0.000 2.257 47 L HA 0.281 4.620 4.340 -0.001 0.000 0.290 47 L C -0.450 176.479 176.870 0.098 0.000 1.044 47 L CA -0.264 54.564 54.840 -0.020 0.000 0.810 47 L CB -0.018 42.008 42.059 -0.055 0.000 1.193 47 L HN 0.633 nan 8.230 nan 0.000 0.425 48 H N 2.823 121.877 119.070 -0.025 0.000 2.499 48 H HA 0.099 4.655 4.556 -0.001 0.000 0.352 48 H C 0.103 175.397 175.328 -0.057 0.000 1.237 48 H CA -0.506 55.564 56.048 0.036 0.000 1.343 48 H CB 1.735 31.539 29.762 0.070 0.000 1.578 48 H HN 0.675 nan 8.280 nan 0.000 0.577 49 E N 0.649 120.842 120.200 -0.012 0.000 2.077 49 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 49 E C -0.493 175.825 176.600 -0.470 0.000 0.989 49 E CA 1.357 57.570 56.400 -0.312 0.000 0.800 49 E CB 0.289 29.557 29.700 -0.721 0.000 0.746 49 E HN 0.319 nan 8.360 nan 0.000 0.452 50 Y N -1.871 118.473 120.300 0.072 0.000 2.446 50 Y HA 0.463 5.012 4.550 -0.001 0.000 0.345 50 Y C 0.822 176.724 175.900 0.003 0.000 0.984 50 Y CA -0.889 57.228 58.100 0.029 0.000 1.058 50 Y CB 1.954 40.437 38.460 0.038 0.000 1.220 50 Y HN -0.128 nan 8.280 nan 0.000 0.455 51 G N 0.734 109.625 108.800 0.152 0.000 3.496 51 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.273 51 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.273 51 G C -0.482 174.455 174.900 0.062 0.000 1.279 51 G CA -0.133 45.007 45.100 0.066 0.000 1.041 51 G HN 0.485 nan 8.290 nan 0.000 0.539 52 D N 0.924 121.380 120.400 0.094 0.000 2.280 52 D HA 0.242 4.882 4.640 -0.001 0.000 0.243 52 D C 1.089 177.406 176.300 0.029 0.000 1.129 52 D CA -0.166 53.859 54.000 0.042 0.000 0.848 52 D CB 1.294 42.104 40.800 0.017 0.000 1.107 52 D HN 0.085 nan 8.370 nan 0.000 0.471 53 T N -0.414 114.145 114.554 0.008 0.000 3.228 53 T HA 0.057 4.406 4.350 -0.001 0.000 0.278 53 T C 1.578 176.275 174.700 -0.005 0.000 1.014 53 T CA 0.099 62.199 62.100 -0.002 0.000 0.904 53 T CB -0.064 68.799 68.868 -0.009 0.000 1.110 53 T HN 0.364 nan 8.240 nan 0.000 0.541 54 T N 0.872 115.422 114.554 -0.006 0.000 2.569 54 T HA -0.170 4.180 4.350 -0.001 0.000 0.263 54 T C 1.295 175.991 174.700 -0.007 0.000 1.074 54 T CA 1.483 63.578 62.100 -0.009 0.000 1.176 54 T CB -0.801 68.059 68.868 -0.013 0.000 0.863 54 T HN 0.424 nan 8.240 nan 0.000 0.410 55 N N 2.356 121.054 118.700 -0.005 0.000 3.331 55 N HA 0.386 5.125 4.740 -0.001 0.000 0.303 55 N C 0.697 176.207 175.510 -0.000 0.000 1.326 55 N CA 0.759 53.808 53.050 -0.002 0.000 1.207 55 N CB -0.679 37.808 38.487 0.001 0.000 1.477 55 N HN 0.860 nan 8.380 nan 0.000 0.541 56 G N 0.456 109.253 108.800 -0.005 0.000 2.601 56 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.261 56 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.261 56 G C 1.044 175.934 174.900 -0.015 0.000 1.289 56 G CA -0.081 45.013 45.100 -0.010 0.000 0.920 56 G HN 0.492 nan 8.290 nan 0.000 0.571 57 c N 0.789 119.372 118.600 -0.028 0.000 2.449 57 c HA 0.065 4.635 4.570 -0.001 0.000 0.283 57 c C 3.068 177.138 174.090 -0.035 0.000 1.453 57 c CA 1.538 57.834 56.329 -0.056 0.000 1.779 57 c CB -1.223 41.231 42.510 -0.093 0.000 1.779 57 c HN 0.541 nan 8.230 nan 0.000 0.546 58 M N 0.804 120.406 119.600 0.002 0.000 2.296 58 M HA -0.057 4.423 4.480 -0.001 0.000 0.265 58 M C 2.086 178.422 176.300 0.060 0.000 1.064 58 M CA 1.286 56.608 55.300 0.036 0.000 1.109 58 M CB -1.264 31.357 32.600 0.036 0.000 1.396 58 M HN 0.359 nan 8.290 nan 0.000 0.430 59 S N 0.061 115.788 115.700 0.044 0.000 2.555 59 S HA -0.050 4.419 4.470 -0.001 0.000 0.230 59 S C 1.775 176.451 174.600 0.126 0.000 0.978 59 S CA 1.273 59.508 58.200 0.058 0.000 0.934 59 S CB -0.868 62.346 63.200 0.023 0.000 0.766 59 S HN 0.647 nan 8.310 nan 0.000 0.533 60 T N -0.747 113.883 114.554 0.126 0.000 3.118 60 T HA 0.427 4.776 4.350 -0.001 0.000 0.260 60 T C 1.282 176.175 174.700 0.322 0.000 1.139 60 T CA 0.464 62.676 62.100 0.187 0.000 1.085 60 T CB -0.602 68.293 68.868 0.046 0.000 0.934 60 T HN 0.709 nan 8.240 nan 0.000 0.518 61 G N 1.247 110.239 108.800 0.321 0.000 2.584 61 G HA2 0.213 4.172 3.960 -0.001 0.000 0.229 61 G HA3 0.213 4.172 3.960 -0.001 0.000 0.229 61 G C 0.080 175.149 174.900 0.282 0.000 1.320 61 G CA -0.291 45.005 45.100 0.327 0.000 0.891 61 G HN 1.122 nan 8.290 nan 0.000 0.573 62 A N -1.112 121.767 122.820 0.099 0.000 2.274 62 A HA 0.758 5.077 4.320 -0.001 0.000 0.297 62 A C 0.484 177.947 177.584 -0.201 0.000 1.191 62 A CA 0.257 52.247 52.037 -0.078 0.000 0.889 62 A CB 0.060 18.949 19.000 -0.185 0.000 1.294 62 A HN 1.034 nan 8.150 nan 0.000 0.506 63 H N -0.924 117.837 119.070 -0.515 0.000 2.928 63 H HA 0.112 4.668 4.556 -0.001 0.000 0.338 63 H C -0.504 174.646 175.328 -0.296 0.000 1.047 63 H CA -0.266 55.483 56.048 -0.499 0.000 1.435 63 H CB 0.322 29.840 29.762 -0.407 0.000 1.428 63 H HN 0.491 nan 8.280 nan 0.000 0.590 64 F N 3.513 123.366 119.950 -0.163 0.000 2.590 64 F HA -0.069 4.458 4.527 -0.001 0.000 0.389 64 F C 0.253 175.980 175.800 -0.122 0.000 1.049 64 F CA -0.184 57.725 58.000 -0.151 0.000 1.199 64 F CB -0.033 38.909 39.000 -0.097 0.000 1.058 64 F HN 0.498 nan 8.300 nan 0.000 0.556 65 N N 7.726 126.088 118.700 -0.563 0.000 2.711 65 N HA 0.349 5.088 4.740 -0.001 0.000 0.263 65 N C -2.278 172.957 175.510 -0.458 0.000 1.667 65 N CA -1.649 51.133 53.050 -0.446 0.000 0.785 65 N CB 0.660 38.945 38.487 -0.336 0.000 1.231 65 N HN 0.187 nan 8.380 nan 0.000 0.503 66 P HA 0.051 nan 4.420 nan 0.000 0.221 66 P C 0.270 177.442 177.300 -0.213 0.000 1.150 66 P CA 0.932 63.776 63.100 -0.427 0.000 0.800 66 P CB 0.371 31.797 31.700 -0.457 0.000 0.787 67 N N -0.218 118.377 118.700 -0.175 0.000 2.268 67 N HA 0.042 4.782 4.740 -0.001 0.000 0.204 67 N C -0.191 175.283 175.510 -0.059 0.000 1.124 67 N CA 0.037 53.032 53.050 -0.092 0.000 0.838 67 N CB -0.253 38.191 38.487 -0.071 0.000 0.994 67 N HN 0.148 nan 8.380 nan 0.000 0.489 68 K N 0.806 121.167 120.400 -0.065 0.000 3.490 68 K HA -0.187 4.133 4.320 -0.001 0.000 0.273 68 K C -0.325 176.280 176.600 0.008 0.000 0.916 68 K CA 0.545 56.814 56.287 -0.030 0.000 0.718 68 K CB -1.520 30.960 32.500 -0.033 0.000 1.477 68 K HN 0.311 nan 8.250 nan 0.000 0.452 69 L N -0.672 120.583 121.223 0.052 0.000 2.391 69 L HA 0.444 4.783 4.340 -0.001 0.000 0.266 69 L C 1.318 178.223 176.870 0.058 0.000 1.035 69 L CA -1.012 53.844 54.840 0.027 0.000 0.877 69 L CB 1.198 43.241 42.059 -0.027 0.000 1.504 69 L HN 0.277 nan 8.230 nan 0.000 0.503 70 T N -3.835 110.675 114.554 -0.072 0.000 2.912 70 T HA 0.277 4.626 4.350 -0.001 0.000 0.280 70 T C -0.293 174.091 174.700 -0.527 0.000 0.989 70 T CA -0.546 61.475 62.100 -0.131 0.000 0.995 70 T CB 1.052 69.884 68.868 -0.059 0.000 1.077 70 T HN 0.486 nan 8.240 nan 0.000 0.531 71 H N -0.790 117.933 119.070 -0.577 0.000 2.815 71 H HA 0.539 5.095 4.556 -0.001 0.000 0.350 71 H C 0.460 175.613 175.328 -0.291 0.000 1.080 71 H CA 1.471 57.173 56.048 -0.576 0.000 1.433 71 H CB -0.060 29.583 29.762 -0.199 0.000 1.432 71 H HN 1.056 nan 8.280 nan 0.000 0.592 72 G N 1.408 109.706 108.800 -0.837 0.000 2.749 72 G HA2 0.597 4.556 3.960 -0.001 0.000 0.300 72 G HA3 0.597 4.556 3.960 -0.001 0.000 0.300 72 G C -1.390 173.234 174.900 -0.461 0.000 1.352 72 G CA -0.388 44.421 45.100 -0.486 0.000 0.789 72 G HN 0.872 nan 8.290 nan 0.000 0.509 73 A N -0.435 122.258 122.820 -0.212 0.000 2.252 73 A HA 0.785 5.105 4.320 -0.001 0.000 0.305 73 A C -1.421 176.114 177.584 -0.083 0.000 1.097 73 A CA -1.200 50.771 52.037 -0.110 0.000 0.849 73 A CB 0.837 19.809 19.000 -0.047 0.000 1.142 73 A HN 0.314 nan 8.150 nan 0.000 0.499 74 P HA -0.052 nan 4.420 nan 0.000 0.218 74 P C 1.276 178.567 177.300 -0.014 0.000 1.149 74 P CA 1.833 64.929 63.100 -0.007 0.000 0.817 74 P CB 0.171 31.888 31.700 0.027 0.000 0.785 75 G N -1.592 107.198 108.800 -0.016 0.000 2.880 75 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.209 75 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.209 75 G C 0.210 175.095 174.900 -0.025 0.000 1.157 75 G CA -0.054 45.038 45.100 -0.014 0.000 0.779 75 G HN 0.176 nan 8.290 nan 0.000 0.539 76 D N -0.091 120.284 120.400 -0.042 0.000 2.360 76 D HA 0.222 4.861 4.640 -0.001 0.000 0.242 76 D C 1.238 177.509 176.300 -0.049 0.000 1.184 76 D CA -0.180 53.788 54.000 -0.052 0.000 0.930 76 D CB 1.100 41.852 40.800 -0.079 0.000 1.161 76 D HN -0.022 nan 8.370 nan 0.000 0.447 77 E N -0.004 120.168 120.200 -0.047 0.000 2.086 77 E HA 0.118 4.467 4.350 -0.001 0.000 0.190 77 E C 0.186 176.754 176.600 -0.054 0.000 0.975 77 E CA 0.521 56.896 56.400 -0.041 0.000 0.813 77 E CB 0.143 29.823 29.700 -0.033 0.000 0.768 77 E HN 0.404 nan 8.360 nan 0.000 0.457 78 I N 2.872 123.401 120.570 -0.068 0.000 2.291 78 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 78 I C -0.409 175.621 176.117 -0.145 0.000 1.050 78 I CA -0.232 61.014 61.300 -0.089 0.000 1.245 78 I CB 0.242 38.195 38.000 -0.077 0.000 1.405 78 I HN 0.037 nan 8.210 nan 0.000 0.478 79 R N 2.911 123.314 120.500 -0.162 0.000 2.690 79 R HA 0.454 4.793 4.340 -0.001 0.000 0.269 79 R C -1.295 174.905 176.300 -0.167 0.000 1.037 79 R CA -1.081 54.873 56.100 -0.243 0.000 0.877 79 R CB 0.936 31.128 30.300 -0.179 0.000 1.255 79 R HN 0.375 nan 8.270 nan 0.000 0.467 80 H N 0.245 119.277 119.070 -0.064 0.000 2.707 80 H HA 0.224 4.779 4.556 -0.001 0.000 0.359 80 H C 1.163 176.461 175.328 -0.050 0.000 1.113 80 H CA 0.185 56.201 56.048 -0.053 0.000 1.422 80 H CB 1.476 31.250 29.762 0.019 0.000 1.443 80 H HN 0.825 nan 8.280 nan 0.000 0.591 81 A N 2.933 125.781 122.820 0.047 0.000 1.986 81 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 81 A C 2.365 180.044 177.584 0.159 0.000 1.171 81 A CA 1.732 53.808 52.037 0.065 0.000 0.640 81 A CB -0.881 18.123 19.000 0.007 0.000 0.811 81 A HN 0.880 nan 8.150 nan 0.000 0.451 82 G N -0.772 108.143 108.800 0.191 0.000 3.088 82 G HA2 0.201 4.160 3.960 -0.001 0.000 0.212 82 G HA3 0.201 4.160 3.960 -0.001 0.000 0.212 82 G C -0.472 174.475 174.900 0.078 0.000 1.173 82 G CA -0.005 45.184 45.100 0.148 0.000 0.779 82 G HN 0.339 nan 8.290 nan 0.000 0.540 83 D N 1.001 121.458 120.400 0.095 0.000 2.402 83 D HA 0.191 4.830 4.640 -0.001 0.000 0.235 83 D C 1.274 177.646 176.300 0.120 0.000 1.226 83 D CA -0.045 54.020 54.000 0.108 0.000 0.918 83 D CB 1.259 42.031 40.800 -0.046 0.000 1.043 83 D HN 0.132 nan 8.370 nan 0.000 0.506 84 L N 1.147 122.473 121.223 0.172 0.000 2.607 84 L HA 0.231 4.570 4.340 -0.001 0.000 0.228 84 L C 1.529 178.505 176.870 0.177 0.000 1.123 84 L CA -0.087 54.847 54.840 0.157 0.000 0.890 84 L CB -0.299 41.870 42.059 0.183 0.000 1.103 84 L HN 0.543 nan 8.230 nan 0.000 0.468 85 G N 0.815 109.731 108.800 0.193 0.000 2.488 85 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.237 85 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.237 85 G C -0.351 174.637 174.900 0.147 0.000 1.209 85 G CA -0.500 44.697 45.100 0.162 0.000 0.929 85 G HN 0.232 nan 8.290 nan 0.000 0.578 86 N N -0.214 118.554 118.700 0.114 0.000 2.404 86 N HA 0.681 5.421 4.740 -0.001 0.000 0.297 86 N C -1.022 174.527 175.510 0.065 0.000 1.163 86 N CA -0.418 52.691 53.050 0.098 0.000 0.864 86 N CB 1.874 40.407 38.487 0.078 0.000 1.247 86 N HN 0.394 nan 8.380 nan 0.000 0.510 87 I N 1.150 121.752 120.570 0.054 0.000 2.474 87 I HA 0.288 4.458 4.170 -0.001 0.000 0.294 87 I C -0.521 175.616 176.117 0.033 0.000 1.005 87 I CA -0.917 60.365 61.300 -0.030 0.000 1.113 87 I CB 1.787 39.691 38.000 -0.161 0.000 1.289 87 I HN 0.141 nan 8.210 nan 0.000 0.436 88 V N 6.141 126.058 119.914 0.005 0.000 2.394 88 V HA 0.727 4.846 4.120 -0.001 0.000 0.282 88 V C 0.271 176.383 176.094 0.030 0.000 1.031 88 V CA -0.857 61.465 62.300 0.038 0.000 0.881 88 V CB 1.214 33.047 31.823 0.017 0.000 0.982 88 V HN 0.825 nan 8.190 nan 0.000 0.451 89 A N 4.624 127.494 122.820 0.083 0.000 2.260 89 A HA 0.637 4.957 4.320 -0.001 0.000 0.308 89 A C 0.404 178.009 177.584 0.035 0.000 1.254 89 A CA -0.662 51.401 52.037 0.043 0.000 0.874 89 A CB 0.145 19.182 19.000 0.063 0.000 1.153 89 A HN 0.992 nan 8.150 nan 0.000 0.527 90 N N 2.283 120.988 118.700 0.008 0.000 2.290 90 N HA 0.290 5.030 4.740 -0.001 0.000 0.269 90 N C 1.059 176.576 175.510 0.011 0.000 1.295 90 N CA 0.263 53.318 53.050 0.007 0.000 0.932 90 N CB 0.142 38.627 38.487 -0.003 0.000 1.128 90 N HN 0.499 nan 8.380 nan 0.000 0.532 91 A N -1.534 121.290 122.820 0.007 0.000 2.121 91 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 91 A C 0.982 178.570 177.584 0.006 0.000 1.154 91 A CA 1.210 53.252 52.037 0.009 0.000 0.679 91 A CB -0.521 18.483 19.000 0.006 0.000 0.795 91 A HN 0.680 nan 8.150 nan 0.000 0.458 92 D N -1.281 119.119 120.400 0.000 0.000 2.349 92 D HA 0.249 4.889 4.640 -0.001 0.000 0.214 92 D C 1.212 177.508 176.300 -0.007 0.000 1.063 92 D CA 0.965 54.963 54.000 -0.004 0.000 0.847 92 D CB 0.261 41.056 40.800 -0.008 0.000 0.933 92 D HN 0.537 nan 8.370 nan 0.000 0.513 93 G N 0.723 109.520 108.800 -0.004 0.000 2.137 93 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.237 93 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.237 93 G C 0.128 175.005 174.900 -0.038 0.000 1.002 93 G CA 0.093 45.185 45.100 -0.013 0.000 0.702 93 G HN 0.248 nan 8.290 nan 0.000 0.515 94 V N 0.114 120.008 119.914 -0.034 0.000 2.495 94 V HA 0.847 4.966 4.120 -0.001 0.000 0.298 94 V C 0.388 176.449 176.094 -0.056 0.000 1.031 94 V CA -0.244 62.027 62.300 -0.050 0.000 0.871 94 V CB 1.891 33.691 31.823 -0.039 0.000 0.988 94 V HN 1.266 nan 8.190 nan 0.000 0.432 95 A N 4.076 126.846 122.820 -0.084 0.000 2.285 95 A HA 0.766 5.085 4.320 -0.001 0.000 0.310 95 A C -0.436 177.082 177.584 -0.110 0.000 1.266 95 A CA -0.493 51.486 52.037 -0.096 0.000 0.832 95 A CB 0.593 19.515 19.000 -0.130 0.000 1.163 95 A HN 0.826 nan 8.150 nan 0.000 0.499 96 E N 0.890 121.039 120.200 -0.086 0.000 2.210 96 E HA 0.618 4.967 4.350 -0.001 0.000 0.266 96 E C -1.516 175.036 176.600 -0.080 0.000 0.883 96 E CA -0.553 55.797 56.400 -0.084 0.000 0.761 96 E CB 2.443 32.108 29.700 -0.057 0.000 1.156 96 E HN 0.558 nan 8.360 nan 0.000 0.412 97 V N 2.269 122.127 119.914 -0.092 0.000 3.106 97 V HA 0.314 4.434 4.120 -0.001 0.000 0.280 97 V C -1.655 174.399 176.094 -0.066 0.000 1.525 97 V CA -0.375 61.880 62.300 -0.075 0.000 0.999 97 V CB 2.530 34.302 31.823 -0.086 0.000 1.186 97 V HN 0.674 nan 8.190 nan 0.000 0.448 98 T N 6.918 121.451 114.554 -0.036 0.000 2.779 98 T HA 0.727 5.077 4.350 -0.001 0.000 0.280 98 T C -0.591 174.109 174.700 0.000 0.000 0.987 98 T CA -0.236 61.854 62.100 -0.017 0.000 0.966 98 T CB 0.932 69.794 68.868 -0.008 0.000 0.933 98 T HN 0.578 nan 8.240 nan 0.000 0.442 99 L N 2.663 123.898 121.223 0.020 0.000 2.333 99 L HA 0.832 5.171 4.340 -0.001 0.000 0.269 99 L C -0.608 176.288 176.870 0.044 0.000 1.010 99 L CA -1.272 53.593 54.840 0.041 0.000 0.818 99 L CB 1.887 43.993 42.059 0.079 0.000 1.306 99 L HN 0.278 nan 8.230 nan 0.000 0.430 100 V N 0.509 120.447 119.914 0.041 0.000 2.604 100 V HA 0.532 4.652 4.120 -0.001 0.000 0.305 100 V C -1.209 174.910 176.094 0.042 0.000 1.043 100 V CA -0.375 61.947 62.300 0.037 0.000 0.888 100 V CB 2.145 33.984 31.823 0.026 0.000 0.995 100 V HN 0.779 nan 8.190 nan 0.000 0.429 101 D N 1.811 122.237 120.400 0.043 0.000 2.661 101 D HA 0.414 5.054 4.640 -0.001 0.000 0.228 101 D C 0.345 176.669 176.300 0.040 0.000 1.210 101 D CA -0.461 53.565 54.000 0.045 0.000 0.826 101 D CB 1.897 42.732 40.800 0.058 0.000 1.542 101 D HN 0.312 nan 8.370 nan 0.000 0.447 102 N N 0.385 119.107 118.700 0.037 0.000 2.409 102 N HA -0.000 4.739 4.740 -0.001 0.000 0.174 102 N C 0.448 175.984 175.510 0.044 0.000 1.037 102 N CA 0.710 53.780 53.050 0.034 0.000 0.898 102 N CB 0.340 38.842 38.487 0.024 0.000 1.010 102 N HN 0.497 nan 8.380 nan 0.000 0.445 103 Q N 0.416 120.250 119.800 0.056 0.000 2.220 103 Q HA 0.242 4.581 4.340 -0.001 0.000 0.205 103 Q C 0.115 176.195 176.000 0.134 0.000 0.865 103 Q CA 0.081 55.930 55.803 0.078 0.000 0.960 103 Q CB 0.503 29.278 28.738 0.062 0.000 1.097 103 Q HN 0.403 nan 8.270 nan 0.000 0.493 104 I N -2.412 118.221 120.570 0.105 0.000 2.833 104 I HA 0.480 4.650 4.170 -0.001 0.000 0.286 104 I C -2.882 173.266 176.117 0.052 0.000 1.287 104 I CA -2.606 58.752 61.300 0.096 0.000 1.046 104 I CB 0.688 38.726 38.000 0.063 0.000 1.612 104 I HN -0.276 nan 8.210 nan 0.000 0.585 105 P HA 0.241 nan 4.420 nan 0.000 0.274 105 P C 0.386 177.693 177.300 0.011 0.000 1.237 105 P CA -0.234 62.887 63.100 0.036 0.000 0.793 105 P CB 1.166 32.895 31.700 0.048 0.000 0.977 106 L N -0.491 120.736 121.223 0.007 0.000 2.640 106 L HA 0.199 4.538 4.340 -0.001 0.000 0.230 106 L C 0.582 177.451 176.870 -0.002 0.000 1.123 106 L CA 0.323 55.159 54.840 -0.005 0.000 0.900 106 L CB -0.419 41.638 42.059 -0.004 0.000 1.146 106 L HN 0.489 nan 8.230 nan 0.000 0.484 107 T N -3.074 111.485 114.554 0.009 0.000 2.812 107 T HA 0.774 5.123 4.350 -0.001 0.000 0.294 107 T C 0.084 174.797 174.700 0.022 0.000 1.159 107 T CA -0.273 61.834 62.100 0.012 0.000 1.008 107 T CB 2.269 71.144 68.868 0.012 0.000 1.289 107 T HN 0.189 nan 8.240 nan 0.000 0.514 108 G N 1.049 109.863 108.800 0.023 0.000 2.728 108 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.294 108 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.294 108 G C -2.255 172.670 174.900 0.042 0.000 1.342 108 G CA -0.244 44.874 45.100 0.031 0.000 0.866 108 G HN 0.757 nan 8.290 nan 0.000 0.534 109 P HA 0.041 nan 4.420 nan 0.000 0.219 109 P C 1.136 178.499 177.300 0.105 0.000 1.150 109 P CA 1.244 64.382 63.100 0.063 0.000 0.814 109 P CB 0.026 31.757 31.700 0.052 0.000 0.787 110 N N -0.978 117.795 118.700 0.122 0.000 2.295 110 N HA 0.042 4.781 4.740 -0.001 0.000 0.221 110 N C 0.027 175.646 175.510 0.181 0.000 1.129 110 N CA 0.100 53.291 53.050 0.235 0.000 0.836 110 N CB -0.494 38.121 38.487 0.215 0.000 1.040 110 N HN 0.001 nan 8.380 nan 0.000 0.494 111 S N 0.205 115.945 115.700 0.067 0.000 2.558 111 S HA 0.037 4.506 4.470 -0.001 0.000 0.288 111 S C 1.354 175.866 174.600 -0.146 0.000 1.318 111 S CA -0.357 57.834 58.200 -0.016 0.000 1.056 111 S CB 0.572 63.764 63.200 -0.013 0.000 0.853 111 S HN 0.197 nan 8.310 nan 0.000 0.505 112 V N 3.482 123.286 119.914 -0.185 0.000 3.542 112 V HA 0.395 4.515 4.120 -0.001 0.000 0.296 112 V C 0.290 176.268 176.094 -0.193 0.000 1.364 112 V CA -0.316 61.793 62.300 -0.318 0.000 1.118 112 V CB -0.161 31.478 31.823 -0.307 0.000 0.972 112 V HN 0.557 nan 8.190 nan 0.000 0.430 113 V N 2.864 122.709 119.914 -0.115 0.000 2.529 113 V HA 0.552 4.671 4.120 -0.001 0.000 0.292 113 V C 1.657 177.706 176.094 -0.074 0.000 1.028 113 V CA 1.388 63.644 62.300 -0.074 0.000 1.074 113 V CB -0.159 31.639 31.823 -0.043 0.000 0.958 113 V HN 0.940 nan 8.190 nan 0.000 0.481 114 G N 4.346 113.110 108.800 -0.060 0.000 2.175 114 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 114 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 114 G C 0.334 175.209 174.900 -0.043 0.000 0.982 114 G CA 0.147 45.224 45.100 -0.037 0.000 0.641 114 G HN 0.610 nan 8.290 nan 0.000 0.527 115 R N -0.019 120.422 120.500 -0.099 0.000 2.730 115 R HA 0.846 5.185 4.340 -0.001 0.000 0.228 115 R C 0.160 176.413 176.300 -0.078 0.000 1.312 115 R CA -0.074 55.956 56.100 -0.117 0.000 1.093 115 R CB 0.905 31.035 30.300 -0.284 0.000 1.583 115 R HN 0.612 nan 8.270 nan 0.000 0.535 116 A N 0.770 123.553 122.820 -0.062 0.000 2.380 116 A HA 0.624 4.943 4.320 -0.001 0.000 0.315 116 A C -1.014 176.528 177.584 -0.069 0.000 1.101 116 A CA -0.710 51.298 52.037 -0.049 0.000 0.771 116 A CB 1.117 20.099 19.000 -0.030 0.000 1.287 116 A HN 0.460 nan 8.150 nan 0.000 0.436 117 L N 1.689 122.853 121.223 -0.098 0.000 2.322 117 L HA 0.639 4.978 4.340 -0.001 0.000 0.281 117 L C -0.968 175.793 176.870 -0.182 0.000 1.014 117 L CA -0.772 53.965 54.840 -0.172 0.000 0.815 117 L CB 1.904 43.874 42.059 -0.148 0.000 1.247 117 L HN 0.459 nan 8.230 nan 0.000 0.421 118 V N 3.776 123.538 119.914 -0.253 0.000 2.656 118 V HA 0.413 4.532 4.120 -0.001 0.000 0.307 118 V C -0.472 175.496 176.094 -0.211 0.000 1.051 118 V CA -0.765 61.356 62.300 -0.298 0.000 0.893 118 V CB 2.515 33.972 31.823 -0.610 0.000 0.999 118 V HN 0.434 nan 8.190 nan 0.000 0.426 119 V N 4.755 124.602 119.914 -0.111 0.000 2.435 119 V HA 0.567 4.686 4.120 -0.001 0.000 0.290 119 V C -0.265 175.771 176.094 -0.096 0.000 1.030 119 V CA -0.146 62.183 62.300 0.049 0.000 0.881 119 V CB 1.201 33.095 31.823 0.119 0.000 0.983 119 V HN 0.913 nan 8.190 nan 0.000 0.445 120 H N 3.768 122.927 119.070 0.148 0.000 2.570 120 H HA 0.325 4.881 4.556 -0.001 0.000 0.342 120 H C 0.584 176.058 175.328 0.243 0.000 1.245 120 H CA 0.031 56.182 56.048 0.171 0.000 1.318 120 H CB 1.888 31.770 29.762 0.200 0.000 1.694 120 H HN 0.821 nan 8.280 nan 0.000 0.592 121 E N 0.749 121.153 120.200 0.340 0.000 2.122 121 E HA 0.020 4.370 4.350 -0.001 0.000 0.190 121 E C -0.183 176.528 176.600 0.185 0.000 0.977 121 E CA 0.442 57.005 56.400 0.273 0.000 0.820 121 E CB 0.412 30.213 29.700 0.169 0.000 0.770 121 E HN 0.354 nan 8.360 nan 0.000 0.462 122 L N 0.740 122.032 121.223 0.116 0.000 2.271 122 L HA 0.379 4.718 4.340 -0.001 0.000 0.265 122 L C 0.189 177.039 176.870 -0.034 0.000 1.013 122 L CA -1.107 53.720 54.840 -0.021 0.000 0.820 122 L CB 1.314 43.373 42.059 -0.001 0.000 1.352 122 L HN -0.016 nan 8.230 nan 0.000 0.443 123 E N 1.048 121.205 120.200 -0.071 0.000 2.414 123 E HA -0.059 4.290 4.350 -0.001 0.000 0.263 123 E C -1.012 175.609 176.600 0.036 0.000 1.000 123 E CA -0.432 55.952 56.400 -0.026 0.000 0.914 123 E CB 0.802 30.483 29.700 -0.032 0.000 0.948 123 E HN 0.440 nan 8.360 nan 0.000 0.444 124 D N 3.148 123.604 120.400 0.092 0.000 2.348 124 D HA -0.038 4.601 4.640 -0.001 0.000 0.253 124 D C 0.121 176.502 176.300 0.135 0.000 1.161 124 D CA -0.380 53.716 54.000 0.161 0.000 0.876 124 D CB 1.040 42.027 40.800 0.312 0.000 1.160 124 D HN 0.498 nan 8.370 nan 0.000 0.459 125 D N 3.074 123.545 120.400 0.117 0.000 2.328 125 D HA -0.035 4.604 4.640 -0.001 0.000 0.221 125 D C 1.045 177.418 176.300 0.122 0.000 1.072 125 D CA -0.286 53.770 54.000 0.093 0.000 0.850 125 D CB -0.230 40.603 40.800 0.056 0.000 0.922 125 D HN 0.286 nan 8.370 nan 0.000 0.516 126 L N -0.843 120.501 121.223 0.201 0.000 4.625 126 L HA -0.176 4.163 4.340 -0.001 0.000 0.428 126 L C 1.682 178.584 176.870 0.054 0.000 1.129 126 L CA 1.073 55.975 54.840 0.104 0.000 0.978 126 L CB -1.850 40.235 42.059 0.043 0.000 2.043 126 L HN 0.503 nan 8.230 nan 0.000 0.847 127 G N -2.300 106.604 108.800 0.173 0.000 2.284 127 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.230 127 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.230 127 G C 0.777 175.711 174.900 0.058 0.000 1.021 127 G CA 0.172 45.337 45.100 0.109 0.000 0.619 127 G HN 0.304 nan 8.290 nan 0.000 0.510 128 K N 1.668 122.096 120.400 0.045 0.000 2.589 128 K HA 0.308 4.628 4.320 -0.001 0.000 0.204 128 K C 1.769 178.393 176.600 0.040 0.000 1.029 128 K CA 0.662 56.967 56.287 0.031 0.000 1.177 128 K CB 0.246 32.758 32.500 0.021 0.000 0.902 128 K HN 0.499 nan 8.250 nan 0.000 0.501 129 G N 0.539 109.372 108.800 0.055 0.000 2.986 129 G HA2 0.117 4.076 3.960 -0.001 0.000 0.213 129 G HA3 0.117 4.076 3.960 -0.001 0.000 0.213 129 G C 0.905 175.850 174.900 0.076 0.000 1.156 129 G CA 0.094 45.232 45.100 0.064 0.000 0.763 129 G HN 0.362 nan 8.290 nan 0.000 0.547 130 G N 0.105 108.944 108.800 0.065 0.000 2.390 130 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.299 130 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.299 130 G C 0.029 174.978 174.900 0.081 0.000 1.002 130 G CA 0.959 46.093 45.100 0.055 0.000 0.979 130 G HN 0.911 nan 8.290 nan 0.000 0.513 131 H N -1.870 117.200 119.070 -0.001 0.000 2.710 131 H HA 0.552 5.107 4.556 -0.001 0.000 0.361 131 H C 1.275 176.597 175.328 -0.010 0.000 1.175 131 H CA -0.208 55.837 56.048 -0.006 0.000 1.206 131 H CB 1.202 30.960 29.762 -0.007 0.000 1.750 131 H HN 0.081 nan 8.280 nan 0.000 0.553 132 E N 1.919 122.333 120.200 0.358 0.000 2.153 132 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 132 E C 1.126 177.834 176.600 0.180 0.000 0.988 132 E CA 1.119 57.656 56.400 0.228 0.000 0.811 132 E CB 0.104 29.894 29.700 0.150 0.000 0.746 132 E HN 0.677 nan 8.360 nan 0.000 0.466 133 L N 0.211 121.543 121.223 0.181 0.000 2.492 133 L HA -0.006 4.333 4.340 -0.001 0.000 0.223 133 L C 2.390 179.190 176.870 -0.117 0.000 1.132 133 L CA 0.062 54.849 54.840 -0.089 0.000 0.850 133 L CB 0.037 41.919 42.059 -0.295 0.000 0.966 133 L HN 0.060 nan 8.230 nan 0.000 0.454 134 S N 0.304 115.986 115.700 -0.031 0.000 2.383 134 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 134 S C 1.743 176.353 174.600 0.016 0.000 1.030 134 S CA 1.266 59.464 58.200 -0.004 0.000 1.002 134 S CB -0.109 63.130 63.200 0.064 0.000 0.829 134 S HN 0.368 nan 8.310 nan 0.000 0.467 135 L N 0.770 122.002 121.223 0.015 0.000 2.592 135 L HA 0.094 4.433 4.340 -0.001 0.000 0.227 135 L C 2.163 179.059 176.870 0.042 0.000 1.127 135 L CA 0.761 55.623 54.840 0.036 0.000 0.884 135 L CB -0.193 41.880 42.059 0.023 0.000 1.065 135 L HN 0.459 nan 8.230 nan 0.000 0.457 136 T N -6.022 108.509 114.554 -0.039 0.000 3.238 136 T HA -0.050 4.299 4.350 -0.001 0.000 0.242 136 T C 1.627 176.118 174.700 -0.349 0.000 0.980 136 T CA 0.782 62.832 62.100 -0.083 0.000 1.235 136 T CB -0.135 68.665 68.868 -0.112 0.000 1.069 136 T HN 0.123 nan 8.240 nan 0.000 0.407 137 T N -1.744 112.540 114.554 -0.450 0.000 3.001 137 T HA 0.482 4.831 4.350 -0.001 0.000 0.251 137 T C 1.892 176.171 174.700 -0.701 0.000 1.040 137 T CA 1.000 62.713 62.100 -0.645 0.000 0.985 137 T CB -0.135 68.493 68.868 -0.401 0.000 1.011 137 T HN 1.324 nan 8.240 nan 0.000 0.509 138 G N 2.325 110.740 108.800 -0.642 0.000 2.179 138 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 138 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 138 G C 0.283 175.068 174.900 -0.192 0.000 0.977 138 G CA 0.362 45.228 45.100 -0.390 0.000 0.641 138 G HN 0.991 nan 8.290 nan 0.000 0.533 139 N N -1.508 117.041 118.700 -0.252 0.000 2.738 139 N HA -0.168 4.571 4.740 -0.001 0.000 0.249 139 N C 1.188 176.618 175.510 -0.133 0.000 1.047 139 N CA 0.883 53.791 53.050 -0.236 0.000 0.707 139 N CB -1.101 37.204 38.487 -0.303 0.000 0.937 139 N HN 1.530 nan 8.380 nan 0.000 0.545 140 A N 0.571 123.318 122.820 -0.122 0.000 2.275 140 A HA 0.507 4.827 4.320 -0.001 0.000 0.212 140 A C 1.422 179.025 177.584 0.032 0.000 1.201 140 A CA 1.357 53.368 52.037 -0.043 0.000 0.843 140 A CB -0.097 18.853 19.000 -0.084 0.000 0.873 140 A HN 1.221 nan 8.150 nan 0.000 0.492 141 G N -1.245 107.562 108.800 0.013 0.000 2.642 141 G HA2 0.200 4.160 3.960 -0.001 0.000 0.231 141 G HA3 0.200 4.160 3.960 -0.001 0.000 0.231 141 G C 0.582 175.587 174.900 0.175 0.000 1.338 141 G CA -0.301 44.844 45.100 0.075 0.000 0.883 141 G HN 1.417 nan 8.290 nan 0.000 0.570 142 G N -0.764 108.130 108.800 0.156 0.000 2.683 142 G HA2 0.495 4.455 3.960 -0.001 0.000 0.260 142 G HA3 0.495 4.455 3.960 -0.001 0.000 0.260 142 G C 0.218 175.238 174.900 0.199 0.000 1.238 142 G CA -0.035 45.160 45.100 0.158 0.000 0.934 142 G HN 0.758 nan 8.290 nan 0.000 0.534 143 R N 0.183 120.737 120.500 0.089 0.000 2.229 143 R HA 0.306 4.645 4.340 -0.001 0.000 0.332 143 R C 0.965 177.238 176.300 -0.045 0.000 0.989 143 R CA -0.508 55.564 56.100 -0.047 0.000 0.842 143 R CB 1.401 31.638 30.300 -0.106 0.000 1.119 143 R HN 0.379 nan 8.270 nan 0.000 0.456 144 L N 1.477 122.668 121.223 -0.053 0.000 2.162 144 L HA 0.217 4.556 4.340 -0.001 0.000 0.205 144 L C 0.707 177.545 176.870 -0.053 0.000 1.086 144 L CA 0.603 55.424 54.840 -0.031 0.000 0.778 144 L CB 0.129 42.178 42.059 -0.016 0.000 0.928 144 L HN 0.668 nan 8.230 nan 0.000 0.446 145 A N -1.271 121.499 122.820 -0.083 0.000 2.599 145 A HA 0.580 4.899 4.320 -0.001 0.000 0.294 145 A C -1.200 176.327 177.584 -0.095 0.000 1.055 145 A CA -0.630 51.364 52.037 -0.071 0.000 0.683 145 A CB 0.917 19.889 19.000 -0.047 0.000 1.278 145 A HN 0.200 nan 8.150 nan 0.000 0.412 146 c N -0.781 117.772 118.600 -0.080 0.000 3.332 146 c HA 1.070 5.640 4.570 -0.001 0.000 0.329 146 c C 0.145 174.204 174.090 -0.053 0.000 1.434 146 c CA -0.184 56.092 56.329 -0.090 0.000 1.314 146 c CB 1.236 43.664 42.510 -0.136 0.000 1.664 146 c HN 2.444 nan 8.230 nan 0.000 0.457 147 G N -0.159 108.612 108.800 -0.048 0.000 2.720 147 G HA2 0.614 4.574 3.960 -0.001 0.000 0.295 147 G HA3 0.614 4.574 3.960 -0.001 0.000 0.295 147 G C -1.519 173.363 174.900 -0.030 0.000 1.437 147 G CA -0.487 44.596 45.100 -0.029 0.000 0.886 147 G HN 1.176 nan 8.290 nan 0.000 0.509 148 V N 0.708 120.609 119.914 -0.022 0.000 2.649 148 V HA 0.275 4.395 4.120 -0.001 0.000 0.292 148 V C 0.619 176.699 176.094 -0.023 0.000 1.055 148 V CA -0.577 61.711 62.300 -0.021 0.000 1.023 148 V CB 1.608 33.423 31.823 -0.013 0.000 0.992 148 V HN 0.519 nan 8.190 nan 0.000 0.480 149 V N 4.672 124.566 119.914 -0.034 0.000 2.387 149 V HA 0.501 4.620 4.120 -0.001 0.000 0.260 149 V C 0.872 176.950 176.094 -0.027 0.000 1.054 149 V CA 0.404 62.684 62.300 -0.033 0.000 0.967 149 V CB 0.487 32.277 31.823 -0.055 0.000 1.036 149 V HN 1.038 nan 8.190 nan 0.000 0.481 150 G N 4.359 113.149 108.800 -0.017 0.000 2.511 150 G HA2 0.682 4.642 3.960 -0.001 0.000 0.318 150 G HA3 0.682 4.642 3.960 -0.001 0.000 0.318 150 G C -0.734 174.160 174.900 -0.010 0.000 1.210 150 G CA -1.046 44.046 45.100 -0.013 0.000 0.969 150 G HN 0.581 nan 8.290 nan 0.000 0.484 151 L N 0.906 122.124 121.223 -0.009 0.000 2.426 151 L HA 0.393 4.732 4.340 -0.001 0.000 0.271 151 L C 0.749 177.617 176.870 -0.004 0.000 1.169 151 L CA -0.106 54.731 54.840 -0.006 0.000 0.836 151 L CB 0.770 42.826 42.059 -0.005 0.000 1.112 151 L HN 0.647 nan 8.230 nan 0.000 0.465 152 T N -0.186 114.367 114.554 -0.002 0.000 2.864 152 T HA 0.692 5.042 4.350 -0.001 0.000 0.289 152 T C -2.456 172.244 174.700 -0.001 0.000 1.082 152 T CA -1.398 60.701 62.100 -0.001 0.000 1.009 152 T CB 1.556 70.423 68.868 -0.001 0.000 1.234 152 T HN 0.312 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 -0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 -0.000 0.000 0.726