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_K DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 2.866 117.423 114.554 0.005 0.000 2.845 2 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 2 T C -0.089 174.614 174.700 0.005 0.000 0.980 2 T CA -0.117 61.987 62.100 0.005 0.000 1.071 2 T CB 0.632 69.503 68.868 0.005 0.000 0.941 2 T HN 0.431 nan 8.240 nan 0.000 0.487 3 K N 3.463 123.866 120.400 0.006 0.000 2.164 3 K HA 0.609 4.928 4.320 -0.000 0.000 0.258 3 K C -0.623 175.980 176.600 0.005 0.000 0.951 3 K CA -0.900 55.390 56.287 0.005 0.000 0.844 3 K CB 2.216 34.719 32.500 0.005 0.000 1.099 3 K HN 0.433 nan 8.250 nan 0.000 0.435 4 K N 0.543 120.945 120.400 0.003 0.000 2.426 4 K HA 0.707 5.026 4.320 -0.000 0.000 0.251 4 K C -1.323 175.278 176.600 0.002 0.000 0.941 4 K CA -0.732 55.557 56.287 0.004 0.000 0.808 4 K CB 2.415 34.918 32.500 0.004 0.000 1.265 4 K HN 0.811 nan 8.250 nan 0.000 0.432 5 A N 1.276 124.098 122.820 0.003 0.000 2.556 5 A HA 0.803 5.123 4.320 -0.000 0.000 0.294 5 A C -1.717 175.870 177.584 0.005 0.000 1.091 5 A CA -0.692 51.345 52.037 0.000 0.000 0.704 5 A CB 1.927 20.923 19.000 -0.006 0.000 1.300 5 A HN 0.414 nan 8.150 nan 0.000 0.406 6 V N -0.540 119.376 119.914 0.003 0.000 3.130 6 V HA 0.923 5.043 4.120 -0.000 0.000 0.310 6 V C -0.746 175.352 176.094 0.007 0.000 1.158 6 V CA 0.088 62.392 62.300 0.008 0.000 1.029 6 V CB 2.101 33.926 31.823 0.005 0.000 1.057 6 V HN 2.148 nan 8.190 nan 0.000 0.436 7 A N 3.788 126.617 122.820 0.015 0.000 2.398 7 A HA 0.791 5.111 4.320 -0.000 0.000 0.301 7 A C -1.421 176.171 177.584 0.014 0.000 1.041 7 A CA -0.461 51.584 52.037 0.012 0.000 0.711 7 A CB 1.890 20.901 19.000 0.020 0.000 1.240 7 A HN 1.009 nan 8.150 nan 0.000 0.420 8 V N 3.575 123.492 119.914 0.004 0.000 2.333 8 V HA 0.298 4.417 4.120 -0.000 0.000 0.274 8 V C -0.613 175.480 176.094 -0.002 0.000 1.028 8 V CA -0.385 61.916 62.300 0.001 0.000 0.851 8 V CB 0.813 32.634 31.823 -0.004 0.000 1.000 8 V HN 0.707 nan 8.190 nan 0.000 0.456 9 L N 6.781 128.005 121.223 0.002 0.000 2.290 9 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 9 L C 0.295 177.156 176.870 -0.016 0.000 1.078 9 L CA 0.502 55.340 54.840 -0.005 0.000 0.815 9 L CB 0.604 42.670 42.059 0.011 0.000 1.162 9 L HN 0.588 nan 8.230 nan 0.000 0.435 10 K N 1.419 121.806 120.400 -0.023 0.000 2.466 10 K HA 0.924 5.243 4.320 -0.000 0.000 0.260 10 K C -0.450 176.132 176.600 -0.030 0.000 1.011 10 K CA -1.000 55.273 56.287 -0.024 0.000 0.871 10 K CB 2.759 35.248 32.500 -0.019 0.000 1.404 10 K HN 0.684 nan 8.250 nan 0.000 0.450 11 G N 0.163 108.947 108.800 -0.026 0.000 2.489 11 G HA2 0.085 4.045 3.960 -0.000 0.000 0.305 11 G HA3 0.085 4.045 3.960 -0.000 0.000 0.305 11 G C -1.382 173.507 174.900 -0.019 0.000 1.311 11 G CA -0.694 44.389 45.100 -0.028 0.000 0.813 11 G HN 0.411 nan 8.290 nan 0.000 0.480 12 N N 1.229 119.919 118.700 -0.016 0.000 3.254 12 N HA 0.383 5.123 4.740 -0.000 0.000 0.308 12 N C 0.360 175.867 175.510 -0.005 0.000 1.281 12 N CA 0.641 53.686 53.050 -0.008 0.000 1.212 12 N CB 0.035 38.519 38.487 -0.005 0.000 1.478 12 N HN 0.811 nan 8.380 nan 0.000 0.548 13 S N -0.911 114.785 115.700 -0.008 0.000 3.554 13 S HA 0.279 4.749 4.470 -0.000 0.000 0.300 13 S C -0.255 174.339 174.600 -0.009 0.000 1.181 13 S CA -0.686 57.511 58.200 -0.005 0.000 1.296 13 S CB 1.007 64.205 63.200 -0.003 0.000 1.613 13 S HN 0.066 nan 8.310 nan 0.000 0.487 14 N N 0.297 118.991 118.700 -0.011 0.000 2.282 14 N HA 0.393 5.133 4.740 -0.000 0.000 0.240 14 N C -1.009 174.487 175.510 -0.025 0.000 1.182 14 N CA 0.131 53.172 53.050 -0.015 0.000 0.874 14 N CB 1.101 39.582 38.487 -0.011 0.000 1.126 14 N HN 0.420 nan 8.380 nan 0.000 0.516 15 V N 0.947 120.842 119.914 -0.030 0.000 2.407 15 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 15 V C 0.234 176.305 176.094 -0.039 0.000 1.037 15 V CA -0.320 61.953 62.300 -0.045 0.000 0.900 15 V CB 1.833 33.621 31.823 -0.058 0.000 0.983 15 V HN 0.062 nan 8.190 nan 0.000 0.459 16 E N 1.869 122.044 120.200 -0.041 0.000 2.393 16 E HA 0.831 5.180 4.350 -0.000 0.000 0.273 16 E C -0.190 176.388 176.600 -0.037 0.000 0.918 16 E CA -0.532 55.848 56.400 -0.033 0.000 0.773 16 E CB 2.680 32.363 29.700 -0.027 0.000 1.275 16 E HN 0.896 nan 8.360 nan 0.000 0.451 17 G N -0.240 108.544 108.800 -0.027 0.000 2.506 17 G HA2 0.494 4.453 3.960 -0.000 0.000 0.292 17 G HA3 0.494 4.453 3.960 -0.000 0.000 0.292 17 G C -1.743 173.150 174.900 -0.013 0.000 1.425 17 G CA -0.475 44.608 45.100 -0.028 0.000 0.788 17 G HN 0.332 nan 8.290 nan 0.000 0.490 18 V N -0.549 119.356 119.914 -0.014 0.000 2.789 18 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 18 V C -0.567 175.532 176.094 0.008 0.000 1.073 18 V CA -0.714 61.586 62.300 -0.001 0.000 0.921 18 V CB 1.916 33.735 31.823 -0.007 0.000 1.009 18 V HN 0.750 nan 8.190 nan 0.000 0.426 19 V N 2.697 122.631 119.914 0.033 0.000 2.577 19 V HA 0.651 4.770 4.120 -0.000 0.000 0.303 19 V C -0.054 176.066 176.094 0.044 0.000 1.042 19 V CA -0.468 61.866 62.300 0.056 0.000 0.872 19 V CB 2.322 34.233 31.823 0.146 0.000 0.998 19 V HN 1.039 nan 8.190 nan 0.000 0.423 20 T N 3.065 117.639 114.554 0.034 0.000 2.855 20 T HA 0.882 5.231 4.350 -0.000 0.000 0.281 20 T C -0.979 173.740 174.700 0.032 0.000 1.007 20 T CA -0.656 61.459 62.100 0.025 0.000 1.009 20 T CB 1.612 70.487 68.868 0.013 0.000 0.983 20 T HN 0.230 nan 8.240 nan 0.000 0.455 21 L N 2.508 123.746 121.223 0.025 0.000 2.362 21 L HA 0.826 5.166 4.340 -0.000 0.000 0.271 21 L C 0.104 176.984 176.870 0.017 0.000 1.002 21 L CA -0.537 54.319 54.840 0.026 0.000 0.818 21 L CB 2.360 44.433 42.059 0.023 0.000 1.298 21 L HN 1.078 nan 8.230 nan 0.000 0.420 22 S N 1.446 117.157 115.700 0.018 0.000 2.541 22 S HA 0.899 5.369 4.470 -0.000 0.000 0.271 22 S C -1.203 173.405 174.600 0.015 0.000 1.133 22 S CA -0.757 57.451 58.200 0.013 0.000 0.876 22 S CB 2.132 65.338 63.200 0.011 0.000 1.105 22 S HN 0.710 nan 8.310 nan 0.000 0.470 23 Q N 0.550 120.358 119.800 0.012 0.000 2.482 23 Q HA 0.623 4.963 4.340 -0.000 0.000 0.286 23 Q C -2.244 173.763 176.000 0.011 0.000 1.007 23 Q CA -0.917 54.894 55.803 0.013 0.000 0.801 23 Q CB 1.850 30.598 28.738 0.016 0.000 1.455 23 Q HN 0.668 nan 8.270 nan 0.000 0.398 24 D N 2.557 122.964 120.400 0.011 0.000 2.471 24 D HA 0.292 4.931 4.640 -0.000 0.000 0.245 24 D C -0.711 175.595 176.300 0.010 0.000 1.116 24 D CA -0.144 53.862 54.000 0.009 0.000 0.853 24 D CB 1.094 41.899 40.800 0.008 0.000 1.123 24 D HN 0.677 nan 8.370 nan 0.000 0.540 25 D N 1.640 122.046 120.400 0.010 0.000 3.555 25 D HA -0.251 4.388 4.640 -0.000 0.000 0.215 25 D C 0.586 176.894 176.300 0.013 0.000 1.480 25 D CA 0.449 54.456 54.000 0.011 0.000 1.126 25 D CB -0.679 40.126 40.800 0.009 0.000 0.676 25 D HN 0.575 nan 8.370 nan 0.000 0.824 26 D N 1.180 121.588 120.400 0.013 0.000 2.392 26 D HA 0.147 4.787 4.640 -0.000 0.000 0.228 26 D C 1.076 177.385 176.300 0.016 0.000 1.003 26 D CA 1.243 55.252 54.000 0.015 0.000 0.917 26 D CB -0.462 40.346 40.800 0.013 0.000 0.890 26 D HN 0.569 nan 8.370 nan 0.000 0.532 27 G N 0.250 109.059 108.800 0.014 0.000 2.744 27 G HA2 0.209 4.169 3.960 -0.000 0.000 0.257 27 G HA3 0.209 4.169 3.960 -0.000 0.000 0.257 27 G C -2.255 172.656 174.900 0.018 0.000 1.244 27 G CA -0.896 44.212 45.100 0.015 0.000 0.916 27 G HN 0.182 nan 8.290 nan 0.000 0.564 28 P HA 0.290 nan 4.420 nan 0.000 0.276 28 P C -0.233 177.081 177.300 0.024 0.000 1.252 28 P CA -0.252 62.862 63.100 0.022 0.000 0.802 28 P CB 0.891 32.604 31.700 0.021 0.000 1.035 29 T N 1.089 115.660 114.554 0.029 0.000 2.767 29 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 29 T C -0.110 174.610 174.700 0.033 0.000 0.963 29 T CA -0.202 61.916 62.100 0.030 0.000 1.019 29 T CB 0.023 68.911 68.868 0.033 0.000 0.923 29 T HN 0.215 nan 8.240 nan 0.000 0.468 30 T N 3.236 117.808 114.554 0.029 0.000 2.767 30 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 30 T C -0.157 174.565 174.700 0.037 0.000 0.963 30 T CA -0.496 61.622 62.100 0.030 0.000 1.019 30 T CB 0.748 69.628 68.868 0.020 0.000 0.923 30 T HN 0.312 nan 8.240 nan 0.000 0.468 31 V N 5.286 125.229 119.914 0.048 0.000 2.407 31 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 31 V C -0.281 175.839 176.094 0.042 0.000 1.018 31 V CA -1.056 61.284 62.300 0.067 0.000 0.842 31 V CB 1.376 33.275 31.823 0.126 0.000 0.996 31 V HN 0.800 nan 8.190 nan 0.000 0.426 32 N N 4.091 122.807 118.700 0.027 0.000 2.437 32 N HA 0.459 5.198 4.740 -0.000 0.000 0.259 32 N C -0.812 174.686 175.510 -0.020 0.000 0.983 32 N CA -0.239 52.809 53.050 -0.003 0.000 0.937 32 N CB 2.440 40.924 38.487 -0.004 0.000 1.122 32 N HN 0.361 nan 8.380 nan 0.000 0.499 33 V N 2.629 122.497 119.914 -0.077 0.000 2.435 33 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 33 V C 0.363 176.379 176.094 -0.130 0.000 1.030 33 V CA -0.693 61.519 62.300 -0.148 0.000 0.881 33 V CB 1.742 33.341 31.823 -0.374 0.000 0.983 33 V HN 0.556 nan 8.190 nan 0.000 0.445 34 R N 5.000 125.438 120.500 -0.103 0.000 2.507 34 R HA 0.666 5.006 4.340 -0.000 0.000 0.298 34 R C -1.764 174.482 176.300 -0.089 0.000 1.087 34 R CA -0.404 55.642 56.100 -0.090 0.000 0.917 34 R CB 1.180 31.445 30.300 -0.057 0.000 1.173 34 R HN 0.741 nan 8.270 nan 0.000 0.472 35 I N 3.281 123.784 120.570 -0.111 0.000 2.545 35 I HA 0.351 4.520 4.170 -0.000 0.000 0.292 35 I C 0.037 176.096 176.117 -0.097 0.000 1.040 35 I CA -0.811 60.426 61.300 -0.105 0.000 1.068 35 I CB 2.518 40.434 38.000 -0.141 0.000 1.251 35 I HN 0.617 nan 8.210 nan 0.000 0.424 36 T N 0.465 114.972 114.554 -0.077 0.000 2.924 36 T HA 0.694 5.044 4.350 -0.000 0.000 0.291 36 T C 0.629 175.288 174.700 -0.069 0.000 1.045 36 T CA -0.013 62.047 62.100 -0.067 0.000 1.015 36 T CB 1.885 70.725 68.868 -0.047 0.000 1.103 36 T HN 1.088 nan 8.240 nan 0.000 0.496 37 G N 0.681 109.446 108.800 -0.059 0.000 2.141 37 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.242 37 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.242 37 G C -0.091 174.770 174.900 -0.064 0.000 0.982 37 G CA 0.048 45.118 45.100 -0.049 0.000 0.662 37 G HN 0.886 nan 8.290 nan 0.000 0.527 38 L N 0.774 121.932 121.223 -0.107 0.000 2.418 38 L HA 0.659 4.999 4.340 -0.000 0.000 0.265 38 L C 1.294 178.150 176.870 -0.024 0.000 1.143 38 L CA -0.330 54.407 54.840 -0.171 0.000 0.809 38 L CB 1.106 42.925 42.059 -0.401 0.000 1.124 38 L HN 0.326 nan 8.230 nan 0.000 0.456 39 A N 3.510 126.391 122.820 0.102 0.000 2.462 39 A HA 0.425 4.745 4.320 -0.000 0.000 0.243 39 A C -2.275 175.440 177.584 0.219 0.000 1.076 39 A CA -1.091 51.042 52.037 0.159 0.000 0.773 39 A CB -0.462 18.643 19.000 0.175 0.000 1.010 39 A HN 0.416 nan 8.150 nan 0.000 0.493 40 P HA 0.431 nan 4.420 nan 0.000 0.269 40 P C 0.674 178.038 177.300 0.107 0.000 1.209 40 P CA 1.403 64.561 63.100 0.097 0.000 0.776 40 P CB 0.730 32.460 31.700 0.050 0.000 0.876 41 G N 0.805 109.665 108.800 0.100 0.000 2.298 41 G HA2 0.053 4.013 3.960 -0.000 0.000 0.309 41 G HA3 0.053 4.013 3.960 -0.000 0.000 0.309 41 G C -1.879 173.056 174.900 0.058 0.000 1.279 41 G CA -0.943 44.182 45.100 0.041 0.000 1.042 41 G HN 0.476 nan 8.290 nan 0.000 0.480 42 L N 1.547 122.741 121.223 -0.047 0.000 2.350 42 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 42 L C 0.339 177.096 176.870 -0.189 0.000 1.099 42 L CA -0.244 54.580 54.840 -0.027 0.000 0.808 42 L CB 1.238 43.287 42.059 -0.017 0.000 1.149 42 L HN 0.617 nan 8.230 nan 0.000 0.442 43 H N 1.343 120.436 119.070 0.038 0.000 2.771 43 H HA 0.354 4.910 4.556 -0.000 0.000 0.361 43 H C -0.134 175.241 175.328 0.079 0.000 1.108 43 H CA -0.792 55.295 56.048 0.065 0.000 1.201 43 H CB 1.923 31.718 29.762 0.054 0.000 1.681 43 H HN 0.731 nan 8.280 nan 0.000 0.534 44 G N 1.800 110.719 108.800 0.198 0.000 2.340 44 G HA2 0.219 4.179 3.960 -0.000 0.000 0.245 44 G HA3 0.219 4.179 3.960 -0.000 0.000 0.245 44 G C -0.984 173.943 174.900 0.044 0.000 1.294 44 G CA 0.094 45.231 45.100 0.062 0.000 0.896 44 G HN 0.375 nan 8.290 nan 0.000 0.522 45 F N 3.156 122.831 119.950 -0.459 0.000 2.612 45 F HA 0.524 5.051 4.527 -0.000 0.000 0.332 45 F C -0.469 175.095 175.800 -0.395 0.000 1.167 45 F CA -0.969 56.864 58.000 -0.278 0.000 0.970 45 F CB 1.164 40.101 39.000 -0.105 0.000 1.234 45 F HN 0.617 nan 8.300 nan 0.000 0.453 46 H N 4.299 123.240 119.070 -0.214 0.000 2.928 46 H HA 0.535 5.090 4.556 -0.000 0.000 0.371 46 H C -1.486 173.713 175.328 -0.214 0.000 1.186 46 H CA -1.161 54.738 56.048 -0.249 0.000 1.134 46 H CB 2.487 32.003 29.762 -0.410 0.000 1.824 46 H HN 0.658 nan 8.280 nan 0.000 0.554 47 L N 3.030 124.234 121.223 -0.032 0.000 2.255 47 L HA 0.283 4.623 4.340 -0.000 0.000 0.289 47 L C -0.413 176.512 176.870 0.091 0.000 1.046 47 L CA -0.281 54.553 54.840 -0.009 0.000 0.816 47 L CB -0.066 41.966 42.059 -0.045 0.000 1.197 47 L HN 0.634 nan 8.230 nan 0.000 0.427 48 H N 2.812 121.871 119.070 -0.019 0.000 2.499 48 H HA 0.083 4.639 4.556 -0.000 0.000 0.352 48 H C 0.132 175.426 175.328 -0.057 0.000 1.237 48 H CA -0.403 55.667 56.048 0.037 0.000 1.343 48 H CB 1.664 31.470 29.762 0.073 0.000 1.578 48 H HN 0.675 nan 8.280 nan 0.000 0.577 49 E N 0.661 120.847 120.200 -0.023 0.000 2.077 49 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 49 E C -0.472 175.856 176.600 -0.454 0.000 0.989 49 E CA 1.268 57.478 56.400 -0.316 0.000 0.800 49 E CB 0.308 29.573 29.700 -0.723 0.000 0.746 49 E HN 0.328 nan 8.360 nan 0.000 0.452 50 Y N -1.884 118.458 120.300 0.070 0.000 2.485 50 Y HA 0.463 5.013 4.550 -0.000 0.000 0.345 50 Y C 0.860 176.763 175.900 0.005 0.000 0.998 50 Y CA -0.831 57.286 58.100 0.028 0.000 1.059 50 Y CB 1.914 40.397 38.460 0.037 0.000 1.234 50 Y HN -0.119 nan 8.280 nan 0.000 0.461 51 G N 0.512 109.408 108.800 0.159 0.000 3.440 51 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.263 51 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.263 51 G C -0.466 174.472 174.900 0.063 0.000 1.236 51 G CA -0.108 45.034 45.100 0.070 0.000 0.927 51 G HN 0.483 nan 8.290 nan 0.000 0.530 52 D N 0.898 121.354 120.400 0.093 0.000 2.316 52 D HA 0.248 4.888 4.640 -0.000 0.000 0.245 52 D C 1.175 177.493 176.300 0.030 0.000 1.171 52 D CA -0.159 53.866 54.000 0.042 0.000 0.856 52 D CB 1.282 42.090 40.800 0.014 0.000 1.090 52 D HN 0.082 nan 8.370 nan 0.000 0.476 53 T N -0.560 114.000 114.554 0.009 0.000 3.182 53 T HA 0.046 4.396 4.350 -0.000 0.000 0.277 53 T C 1.604 176.301 174.700 -0.004 0.000 1.013 53 T CA 0.172 62.272 62.100 -0.000 0.000 0.900 53 T CB -0.094 68.769 68.868 -0.007 0.000 1.098 53 T HN 0.364 nan 8.240 nan 0.000 0.543 54 T N 1.498 116.048 114.554 -0.005 0.000 2.544 54 T HA -0.237 4.113 4.350 -0.000 0.000 0.264 54 T C 1.431 176.127 174.700 -0.006 0.000 1.096 54 T CA 1.835 63.930 62.100 -0.008 0.000 1.181 54 T CB -0.841 68.019 68.868 -0.013 0.000 0.864 54 T HN 0.468 nan 8.240 nan 0.000 0.415 55 N N 2.290 120.988 118.700 -0.004 0.000 2.597 55 N HA 0.371 5.111 4.740 -0.000 0.000 0.269 55 N C 0.690 176.200 175.510 -0.001 0.000 1.204 55 N CA 0.756 53.805 53.050 -0.002 0.000 0.947 55 N CB -0.539 37.948 38.487 0.000 0.000 1.258 55 N HN 0.878 nan 8.380 nan 0.000 0.508 56 G N -0.096 108.701 108.800 -0.005 0.000 2.512 56 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.240 56 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.240 56 G C 0.776 175.667 174.900 -0.016 0.000 1.246 56 G CA -0.130 44.963 45.100 -0.010 0.000 0.919 56 G HN 0.385 nan 8.290 nan 0.000 0.577 57 c N 1.112 119.696 118.600 -0.027 0.000 2.562 57 c HA 0.244 4.814 4.570 -0.000 0.000 0.266 57 c C 2.937 177.008 174.090 -0.032 0.000 1.382 57 c CA 1.393 57.690 56.329 -0.054 0.000 1.742 57 c CB -1.140 41.313 42.510 -0.095 0.000 1.812 57 c HN 0.530 nan 8.230 nan 0.000 0.559 58 M N 0.678 120.281 119.600 0.004 0.000 2.349 58 M HA -0.025 4.455 4.480 -0.000 0.000 0.266 58 M C 2.048 178.386 176.300 0.063 0.000 1.076 58 M CA 1.205 56.527 55.300 0.037 0.000 1.126 58 M CB -1.130 31.492 32.600 0.036 0.000 1.392 58 M HN 0.314 nan 8.290 nan 0.000 0.440 59 S N 0.057 115.785 115.700 0.047 0.000 2.603 59 S HA -0.042 4.427 4.470 -0.000 0.000 0.229 59 S C 1.730 176.407 174.600 0.128 0.000 0.972 59 S CA 1.197 59.433 58.200 0.060 0.000 0.935 59 S CB -0.848 62.367 63.200 0.024 0.000 0.769 59 S HN 0.633 nan 8.310 nan 0.000 0.536 60 T N -0.799 113.835 114.554 0.133 0.000 3.118 60 T HA 0.443 4.793 4.350 -0.000 0.000 0.260 60 T C 1.282 176.179 174.700 0.328 0.000 1.139 60 T CA 0.423 62.642 62.100 0.197 0.000 1.085 60 T CB -0.542 68.364 68.868 0.063 0.000 0.934 60 T HN 0.675 nan 8.240 nan 0.000 0.518 61 G N 1.325 110.321 108.800 0.326 0.000 2.542 61 G HA2 0.193 4.153 3.960 -0.000 0.000 0.235 61 G HA3 0.193 4.153 3.960 -0.000 0.000 0.235 61 G C 0.090 175.152 174.900 0.271 0.000 1.286 61 G CA -0.263 45.033 45.100 0.326 0.000 0.904 61 G HN 1.146 nan 8.290 nan 0.000 0.577 62 A N -1.141 121.731 122.820 0.088 0.000 2.274 62 A HA 0.763 5.082 4.320 -0.000 0.000 0.297 62 A C 0.437 177.890 177.584 -0.218 0.000 1.191 62 A CA 0.214 52.198 52.037 -0.088 0.000 0.889 62 A CB 0.115 19.002 19.000 -0.188 0.000 1.294 62 A HN 1.029 nan 8.150 nan 0.000 0.506 63 H N -0.743 118.015 119.070 -0.520 0.000 2.964 63 H HA 0.082 4.638 4.556 -0.000 0.000 0.328 63 H C -0.474 174.666 175.328 -0.314 0.000 1.030 63 H CA -0.241 55.507 56.048 -0.500 0.000 1.445 63 H CB 0.258 29.786 29.762 -0.389 0.000 1.449 63 H HN 0.490 nan 8.280 nan 0.000 0.581 64 F N 3.665 123.509 119.950 -0.177 0.000 2.593 64 F HA -0.096 4.431 4.527 -0.000 0.000 0.393 64 F C 0.283 176.003 175.800 -0.133 0.000 1.037 64 F CA -0.049 57.854 58.000 -0.162 0.000 1.195 64 F CB -0.052 38.886 39.000 -0.104 0.000 1.034 64 F HN 0.506 nan 8.300 nan 0.000 0.552 65 N N 7.633 125.998 118.700 -0.560 0.000 2.711 65 N HA 0.340 5.080 4.740 -0.000 0.000 0.263 65 N C -2.243 173.000 175.510 -0.445 0.000 1.667 65 N CA -1.562 51.221 53.050 -0.445 0.000 0.785 65 N CB 0.630 38.906 38.487 -0.352 0.000 1.231 65 N HN 0.183 nan 8.380 nan 0.000 0.503 66 P HA 0.048 nan 4.420 nan 0.000 0.221 66 P C 0.295 177.472 177.300 -0.205 0.000 1.150 66 P CA 0.955 63.808 63.100 -0.412 0.000 0.800 66 P CB 0.378 31.812 31.700 -0.444 0.000 0.787 67 N N -0.260 118.337 118.700 -0.172 0.000 2.268 67 N HA 0.043 4.783 4.740 -0.000 0.000 0.204 67 N C -0.177 175.297 175.510 -0.059 0.000 1.124 67 N CA 0.042 53.037 53.050 -0.091 0.000 0.838 67 N CB -0.227 38.218 38.487 -0.070 0.000 0.994 67 N HN 0.149 nan 8.380 nan 0.000 0.489 68 K N 0.801 121.161 120.400 -0.067 0.000 3.490 68 K HA -0.183 4.137 4.320 -0.000 0.000 0.273 68 K C -0.349 176.255 176.600 0.007 0.000 0.916 68 K CA 0.555 56.823 56.287 -0.032 0.000 0.718 68 K CB -1.544 30.936 32.500 -0.034 0.000 1.477 68 K HN 0.310 nan 8.250 nan 0.000 0.452 69 L N -0.620 120.634 121.223 0.051 0.000 2.341 69 L HA 0.442 4.782 4.340 -0.000 0.000 0.267 69 L C 1.319 178.235 176.870 0.076 0.000 1.022 69 L CA -1.010 53.852 54.840 0.037 0.000 0.844 69 L CB 1.260 43.313 42.059 -0.010 0.000 1.436 69 L HN 0.266 nan 8.230 nan 0.000 0.483 70 T N -3.782 110.744 114.554 -0.047 0.000 2.912 70 T HA 0.265 4.615 4.350 -0.000 0.000 0.280 70 T C -0.263 174.146 174.700 -0.485 0.000 0.989 70 T CA -0.540 61.492 62.100 -0.112 0.000 0.995 70 T CB 1.028 69.864 68.868 -0.053 0.000 1.077 70 T HN 0.490 nan 8.240 nan 0.000 0.531 71 H N -0.705 118.007 119.070 -0.597 0.000 2.897 71 H HA 0.528 5.083 4.556 -0.000 0.000 0.347 71 H C 0.471 175.620 175.328 -0.299 0.000 1.068 71 H CA 1.517 57.197 56.048 -0.613 0.000 1.426 71 H CB -0.100 29.513 29.762 -0.248 0.000 1.410 71 H HN 1.057 nan 8.280 nan 0.000 0.597 72 G N 1.492 109.834 108.800 -0.763 0.000 2.721 72 G HA2 0.587 4.547 3.960 -0.000 0.000 0.296 72 G HA3 0.587 4.547 3.960 -0.000 0.000 0.296 72 G C -1.328 173.301 174.900 -0.452 0.000 1.383 72 G CA -0.409 44.416 45.100 -0.459 0.000 0.788 72 G HN 0.872 nan 8.290 nan 0.000 0.500 73 A N -0.301 122.391 122.820 -0.213 0.000 2.287 73 A HA 0.737 5.057 4.320 -0.000 0.000 0.273 73 A C -1.277 176.256 177.584 -0.086 0.000 1.091 73 A CA -1.052 50.916 52.037 -0.116 0.000 0.817 73 A CB 0.672 19.641 19.000 -0.053 0.000 1.069 73 A HN 0.323 nan 8.150 nan 0.000 0.492 74 P HA -0.071 nan 4.420 nan 0.000 0.217 74 P C 1.352 178.643 177.300 -0.015 0.000 1.150 74 P CA 1.853 64.947 63.100 -0.009 0.000 0.832 74 P CB 0.134 31.848 31.700 0.023 0.000 0.787 75 G N -1.487 107.303 108.800 -0.016 0.000 2.813 75 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.209 75 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.209 75 G C 0.278 175.163 174.900 -0.025 0.000 1.150 75 G CA 0.004 45.096 45.100 -0.014 0.000 0.785 75 G HN 0.190 nan 8.290 nan 0.000 0.535 76 D N -0.288 120.087 120.400 -0.042 0.000 2.371 76 D HA 0.244 4.884 4.640 -0.000 0.000 0.242 76 D C 1.220 177.492 176.300 -0.047 0.000 1.218 76 D CA -0.262 53.708 54.000 -0.050 0.000 0.945 76 D CB 1.116 41.871 40.800 -0.075 0.000 1.137 76 D HN -0.035 nan 8.370 nan 0.000 0.464 77 E N -0.062 120.111 120.200 -0.044 0.000 2.060 77 E HA 0.124 4.474 4.350 -0.000 0.000 0.189 77 E C 0.177 176.747 176.600 -0.050 0.000 0.974 77 E CA 0.519 56.896 56.400 -0.038 0.000 0.808 77 E CB 0.136 29.817 29.700 -0.031 0.000 0.768 77 E HN 0.396 nan 8.360 nan 0.000 0.453 78 I N 2.841 123.374 120.570 -0.063 0.000 2.291 78 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 78 I C -0.380 175.659 176.117 -0.129 0.000 1.050 78 I CA -0.222 61.030 61.300 -0.080 0.000 1.245 78 I CB 0.288 38.245 38.000 -0.070 0.000 1.405 78 I HN 0.040 nan 8.210 nan 0.000 0.478 79 R N 2.963 123.379 120.500 -0.139 0.000 2.690 79 R HA 0.443 4.783 4.340 -0.000 0.000 0.269 79 R C -1.291 174.930 176.300 -0.131 0.000 1.037 79 R CA -1.086 54.887 56.100 -0.212 0.000 0.877 79 R CB 0.904 31.106 30.300 -0.163 0.000 1.255 79 R HN 0.388 nan 8.270 nan 0.000 0.467 80 H N 0.273 119.308 119.070 -0.057 0.000 2.790 80 H HA 0.198 4.754 4.556 -0.000 0.000 0.358 80 H C 1.199 176.498 175.328 -0.048 0.000 1.103 80 H CA 0.173 56.192 56.048 -0.049 0.000 1.426 80 H CB 1.445 31.222 29.762 0.026 0.000 1.424 80 H HN 0.823 nan 8.280 nan 0.000 0.599 81 A N 3.105 125.950 122.820 0.043 0.000 1.986 81 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 81 A C 2.382 180.055 177.584 0.147 0.000 1.171 81 A CA 1.799 53.868 52.037 0.053 0.000 0.640 81 A CB -0.889 18.095 19.000 -0.027 0.000 0.811 81 A HN 0.888 nan 8.150 nan 0.000 0.451 82 G N -0.907 107.998 108.800 0.175 0.000 2.985 82 G HA2 0.197 4.156 3.960 -0.000 0.000 0.209 82 G HA3 0.197 4.156 3.960 -0.000 0.000 0.209 82 G C -0.437 174.510 174.900 0.078 0.000 1.165 82 G CA 0.041 45.225 45.100 0.139 0.000 0.776 82 G HN 0.349 nan 8.290 nan 0.000 0.541 83 D N 1.041 121.498 120.400 0.095 0.000 2.402 83 D HA 0.189 4.829 4.640 -0.000 0.000 0.235 83 D C 1.298 177.665 176.300 0.112 0.000 1.226 83 D CA -0.024 54.037 54.000 0.103 0.000 0.918 83 D CB 1.188 41.959 40.800 -0.049 0.000 1.043 83 D HN 0.137 nan 8.370 nan 0.000 0.506 84 L N 1.072 122.390 121.223 0.158 0.000 2.607 84 L HA 0.238 4.577 4.340 -0.000 0.000 0.228 84 L C 1.515 178.480 176.870 0.158 0.000 1.123 84 L CA -0.073 54.851 54.840 0.141 0.000 0.890 84 L CB -0.310 41.846 42.059 0.162 0.000 1.103 84 L HN 0.541 nan 8.230 nan 0.000 0.468 85 G N 0.730 109.632 108.800 0.169 0.000 2.481 85 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.230 85 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.230 85 G C -0.418 174.557 174.900 0.126 0.000 1.210 85 G CA -0.562 44.623 45.100 0.140 0.000 0.936 85 G HN 0.211 nan 8.290 nan 0.000 0.583 86 N N -0.142 118.619 118.700 0.102 0.000 2.430 86 N HA 0.665 5.405 4.740 -0.000 0.000 0.298 86 N C -0.950 174.598 175.510 0.063 0.000 1.130 86 N CA -0.407 52.697 53.050 0.090 0.000 0.894 86 N CB 1.871 40.402 38.487 0.073 0.000 1.209 86 N HN 0.395 nan 8.380 nan 0.000 0.503 87 I N 1.195 121.799 120.570 0.055 0.000 2.441 87 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 87 I C -0.435 175.702 176.117 0.032 0.000 0.994 87 I CA -0.923 60.361 61.300 -0.028 0.000 1.144 87 I CB 1.772 39.678 38.000 -0.158 0.000 1.314 87 I HN 0.143 nan 8.210 nan 0.000 0.445 88 V N 6.174 126.090 119.914 0.003 0.000 2.394 88 V HA 0.709 4.829 4.120 -0.000 0.000 0.282 88 V C 0.266 176.375 176.094 0.025 0.000 1.031 88 V CA -0.855 61.466 62.300 0.036 0.000 0.881 88 V CB 1.171 33.005 31.823 0.018 0.000 0.982 88 V HN 0.828 nan 8.190 nan 0.000 0.451 89 A N 4.654 127.521 122.820 0.078 0.000 2.260 89 A HA 0.635 4.955 4.320 -0.000 0.000 0.308 89 A C 0.384 177.986 177.584 0.031 0.000 1.254 89 A CA -0.659 51.398 52.037 0.034 0.000 0.874 89 A CB 0.150 19.177 19.000 0.046 0.000 1.153 89 A HN 0.988 nan 8.150 nan 0.000 0.527 90 N N 2.245 120.948 118.700 0.005 0.000 2.285 90 N HA 0.293 5.033 4.740 -0.000 0.000 0.262 90 N C 1.070 176.586 175.510 0.009 0.000 1.299 90 N CA 0.241 53.294 53.050 0.006 0.000 0.930 90 N CB 0.199 38.684 38.487 -0.005 0.000 1.157 90 N HN 0.505 nan 8.380 nan 0.000 0.532 91 A N -1.309 121.516 122.820 0.007 0.000 2.125 91 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 91 A C 1.042 178.629 177.584 0.005 0.000 1.156 91 A CA 1.366 53.408 52.037 0.008 0.000 0.671 91 A CB -0.550 18.454 19.000 0.006 0.000 0.794 91 A HN 0.695 nan 8.150 nan 0.000 0.459 92 D N -1.428 118.972 120.400 -0.001 0.000 2.349 92 D HA 0.254 4.894 4.640 -0.000 0.000 0.214 92 D C 1.247 177.542 176.300 -0.009 0.000 1.063 92 D CA 0.992 54.989 54.000 -0.005 0.000 0.847 92 D CB 0.247 41.041 40.800 -0.010 0.000 0.933 92 D HN 0.550 nan 8.370 nan 0.000 0.513 93 G N 0.638 109.433 108.800 -0.007 0.000 2.137 93 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 93 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 93 G C 0.149 175.023 174.900 -0.044 0.000 1.002 93 G CA 0.092 45.181 45.100 -0.018 0.000 0.702 93 G HN 0.247 nan 8.290 nan 0.000 0.515 94 V N 0.283 120.173 119.914 -0.040 0.000 2.459 94 V HA 0.834 4.953 4.120 -0.000 0.000 0.295 94 V C 0.442 176.499 176.094 -0.061 0.000 1.029 94 V CA -0.218 62.049 62.300 -0.054 0.000 0.874 94 V CB 1.824 33.622 31.823 -0.042 0.000 0.985 94 V HN 1.234 nan 8.190 nan 0.000 0.438 95 A N 4.202 126.968 122.820 -0.090 0.000 2.285 95 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 95 A C -0.405 177.111 177.584 -0.113 0.000 1.266 95 A CA -0.491 51.485 52.037 -0.101 0.000 0.832 95 A CB 0.589 19.506 19.000 -0.138 0.000 1.163 95 A HN 0.829 nan 8.150 nan 0.000 0.499 96 E N 0.913 121.060 120.200 -0.089 0.000 2.210 96 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 96 E C -1.599 174.952 176.600 -0.081 0.000 0.883 96 E CA -0.545 55.803 56.400 -0.085 0.000 0.761 96 E CB 2.459 32.124 29.700 -0.058 0.000 1.156 96 E HN 0.558 nan 8.360 nan 0.000 0.412 97 V N 2.293 122.152 119.914 -0.093 0.000 3.106 97 V HA 0.284 4.404 4.120 -0.000 0.000 0.280 97 V C -1.603 174.452 176.094 -0.065 0.000 1.525 97 V CA -0.399 61.857 62.300 -0.073 0.000 0.999 97 V CB 2.505 34.279 31.823 -0.080 0.000 1.186 97 V HN 0.679 nan 8.190 nan 0.000 0.448 98 T N 7.042 121.575 114.554 -0.035 0.000 2.771 98 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 98 T C -0.462 174.239 174.700 0.001 0.000 0.982 98 T CA -0.202 61.889 62.100 -0.015 0.000 0.978 98 T CB 0.837 69.700 68.868 -0.008 0.000 0.930 98 T HN 0.561 nan 8.240 nan 0.000 0.447 99 L N 2.659 123.894 121.223 0.021 0.000 2.322 99 L HA 0.831 5.171 4.340 -0.000 0.000 0.269 99 L C -0.553 176.343 176.870 0.043 0.000 1.012 99 L CA -1.273 53.591 54.840 0.040 0.000 0.815 99 L CB 1.752 43.858 42.059 0.078 0.000 1.295 99 L HN 0.272 nan 8.230 nan 0.000 0.438 100 V N 0.403 120.340 119.914 0.039 0.000 2.604 100 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 100 V C -1.247 174.871 176.094 0.040 0.000 1.043 100 V CA -0.379 61.943 62.300 0.036 0.000 0.888 100 V CB 2.172 34.010 31.823 0.025 0.000 0.995 100 V HN 0.777 nan 8.190 nan 0.000 0.429 101 D N 1.792 122.217 120.400 0.042 0.000 2.753 101 D HA 0.415 5.055 4.640 -0.000 0.000 0.224 101 D C 0.361 176.684 176.300 0.038 0.000 1.213 101 D CA -0.463 53.563 54.000 0.043 0.000 0.833 101 D CB 1.888 42.722 40.800 0.056 0.000 1.607 101 D HN 0.314 nan 8.370 nan 0.000 0.463 102 N N 0.426 119.147 118.700 0.035 0.000 2.395 102 N HA -0.009 4.731 4.740 -0.000 0.000 0.175 102 N C 0.499 176.034 175.510 0.042 0.000 1.029 102 N CA 0.729 53.799 53.050 0.032 0.000 0.897 102 N CB 0.325 38.826 38.487 0.023 0.000 0.991 102 N HN 0.503 nan 8.380 nan 0.000 0.441 103 Q N 0.375 120.207 119.800 0.053 0.000 2.247 103 Q HA 0.237 4.577 4.340 -0.000 0.000 0.204 103 Q C 0.186 176.261 176.000 0.125 0.000 0.872 103 Q CA 0.090 55.937 55.803 0.072 0.000 0.951 103 Q CB 0.546 29.317 28.738 0.055 0.000 1.099 103 Q HN 0.408 nan 8.270 nan 0.000 0.501 104 I N -2.327 118.304 120.570 0.101 0.000 2.905 104 I HA 0.468 4.638 4.170 -0.000 0.000 0.297 104 I C -2.826 173.325 176.117 0.056 0.000 1.358 104 I CA -2.560 58.799 61.300 0.098 0.000 0.975 104 I CB 0.505 38.545 38.000 0.067 0.000 1.857 104 I HN -0.279 nan 8.210 nan 0.000 0.612 105 P HA 0.201 nan 4.420 nan 0.000 0.272 105 P C 0.374 177.684 177.300 0.016 0.000 1.240 105 P CA -0.161 62.962 63.100 0.039 0.000 0.791 105 P CB 1.071 32.800 31.700 0.049 0.000 0.978 106 L N -0.599 120.630 121.223 0.010 0.000 2.667 106 L HA 0.215 4.555 4.340 -0.000 0.000 0.232 106 L C 0.496 177.367 176.870 0.002 0.000 1.138 106 L CA 0.251 55.090 54.840 -0.002 0.000 0.921 106 L CB -0.388 41.670 42.059 -0.001 0.000 1.180 106 L HN 0.494 nan 8.230 nan 0.000 0.487 107 T N -3.207 111.353 114.554 0.011 0.000 2.787 107 T HA 0.763 5.113 4.350 -0.000 0.000 0.297 107 T C 0.116 174.830 174.700 0.023 0.000 1.221 107 T CA -0.256 61.853 62.100 0.014 0.000 1.006 107 T CB 2.198 71.073 68.868 0.013 0.000 1.328 107 T HN 0.186 nan 8.240 nan 0.000 0.509 108 G N 1.022 109.836 108.800 0.024 0.000 2.725 108 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.220 108 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.220 108 G C -2.216 172.710 174.900 0.042 0.000 1.357 108 G CA -0.182 44.937 45.100 0.031 0.000 0.866 108 G HN 0.770 nan 8.290 nan 0.000 0.548 109 P HA 0.063 nan 4.420 nan 0.000 0.219 109 P C 1.148 178.511 177.300 0.105 0.000 1.150 109 P CA 1.200 64.338 63.100 0.062 0.000 0.814 109 P CB 0.016 31.746 31.700 0.050 0.000 0.787 110 N N -0.907 117.866 118.700 0.122 0.000 2.322 110 N HA 0.036 4.776 4.740 -0.000 0.000 0.216 110 N C 0.048 175.674 175.510 0.193 0.000 1.144 110 N CA 0.125 53.316 53.050 0.236 0.000 0.830 110 N CB -0.531 38.078 38.487 0.203 0.000 1.034 110 N HN 0.001 nan 8.380 nan 0.000 0.484 111 S N 0.273 116.019 115.700 0.076 0.000 2.552 111 S HA 0.043 4.512 4.470 -0.000 0.000 0.289 111 S C 1.356 175.878 174.600 -0.130 0.000 1.304 111 S CA -0.406 57.790 58.200 -0.006 0.000 1.063 111 S CB 0.558 63.754 63.200 -0.006 0.000 0.848 111 S HN 0.200 nan 8.310 nan 0.000 0.499 112 V N 3.644 123.456 119.914 -0.171 0.000 3.542 112 V HA 0.378 4.497 4.120 -0.000 0.000 0.296 112 V C 0.287 176.270 176.094 -0.185 0.000 1.364 112 V CA -0.273 61.846 62.300 -0.303 0.000 1.118 112 V CB -0.197 31.459 31.823 -0.279 0.000 0.972 112 V HN 0.573 nan 8.190 nan 0.000 0.430 113 V N 2.905 122.753 119.914 -0.109 0.000 2.493 113 V HA 0.571 4.691 4.120 -0.000 0.000 0.292 113 V C 1.651 177.703 176.094 -0.070 0.000 1.016 113 V CA 1.381 63.639 62.300 -0.070 0.000 1.097 113 V CB -0.409 31.390 31.823 -0.039 0.000 0.947 113 V HN 0.862 nan 8.190 nan 0.000 0.479 114 G N 4.527 113.293 108.800 -0.057 0.000 2.349 114 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.213 114 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.213 114 G C 0.614 175.488 174.900 -0.044 0.000 1.044 114 G CA -0.020 45.057 45.100 -0.037 0.000 0.633 114 G HN 0.563 nan 8.290 nan 0.000 0.506 115 R N 1.024 121.460 120.500 -0.106 0.000 3.255 115 R HA 0.542 4.882 4.340 -0.000 0.000 0.268 115 R C 0.532 176.791 176.300 -0.068 0.000 1.121 115 R CA 0.724 56.749 56.100 -0.126 0.000 1.133 115 R CB -0.272 29.850 30.300 -0.297 0.000 1.038 115 R HN 1.110 nan 8.270 nan 0.000 0.523 116 A N 0.179 122.967 122.820 -0.053 0.000 2.413 116 A HA 0.617 4.937 4.320 -0.000 0.000 0.307 116 A C -0.812 176.739 177.584 -0.054 0.000 1.087 116 A CA -0.749 51.267 52.037 -0.036 0.000 0.750 116 A CB 1.359 20.350 19.000 -0.015 0.000 1.296 116 A HN 0.437 nan 8.150 nan 0.000 0.423 117 L N 1.401 122.576 121.223 -0.081 0.000 2.317 117 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 117 L C -0.911 175.863 176.870 -0.160 0.000 1.024 117 L CA -0.793 53.958 54.840 -0.148 0.000 0.810 117 L CB 1.858 43.840 42.059 -0.128 0.000 1.240 117 L HN 0.452 nan 8.230 nan 0.000 0.427 118 V N 3.665 123.446 119.914 -0.223 0.000 2.588 118 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 118 V C -0.489 175.490 176.094 -0.192 0.000 1.042 118 V CA -0.748 61.382 62.300 -0.284 0.000 0.877 118 V CB 2.453 33.916 31.823 -0.600 0.000 0.996 118 V HN 0.440 nan 8.190 nan 0.000 0.425 119 V N 4.909 124.764 119.914 -0.099 0.000 2.435 119 V HA 0.571 4.691 4.120 -0.000 0.000 0.290 119 V C -0.259 175.791 176.094 -0.073 0.000 1.030 119 V CA -0.134 62.205 62.300 0.065 0.000 0.881 119 V CB 1.197 33.104 31.823 0.140 0.000 0.983 119 V HN 0.911 nan 8.190 nan 0.000 0.445 120 H N 3.795 122.958 119.070 0.156 0.000 2.570 120 H HA 0.323 4.879 4.556 -0.000 0.000 0.342 120 H C 0.572 176.050 175.328 0.251 0.000 1.245 120 H CA 0.003 56.157 56.048 0.176 0.000 1.318 120 H CB 1.911 31.792 29.762 0.199 0.000 1.694 120 H HN 0.821 nan 8.280 nan 0.000 0.592 121 E N 0.796 121.195 120.200 0.331 0.000 2.170 121 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 121 E C -0.208 176.477 176.600 0.141 0.000 0.981 121 E CA 0.459 57.014 56.400 0.258 0.000 0.830 121 E CB 0.418 30.214 29.700 0.160 0.000 0.775 121 E HN 0.354 nan 8.360 nan 0.000 0.470 122 L N 0.658 121.933 121.223 0.087 0.000 2.256 122 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 122 L C 0.115 176.957 176.870 -0.047 0.000 1.022 122 L CA -1.106 53.708 54.840 -0.044 0.000 0.828 122 L CB 1.418 43.472 42.059 -0.009 0.000 1.374 122 L HN -0.037 nan 8.230 nan 0.000 0.436 123 E N 1.152 121.305 120.200 -0.079 0.000 2.415 123 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 123 E C -0.970 175.651 176.600 0.036 0.000 0.995 123 E CA -0.390 55.994 56.400 -0.028 0.000 0.915 123 E CB 0.746 30.427 29.700 -0.032 0.000 0.951 123 E HN 0.423 nan 8.360 nan 0.000 0.449 124 D N 3.259 123.714 120.400 0.092 0.000 2.348 124 D HA -0.048 4.592 4.640 -0.000 0.000 0.253 124 D C 0.205 176.587 176.300 0.137 0.000 1.161 124 D CA -0.333 53.766 54.000 0.165 0.000 0.876 124 D CB 1.016 42.000 40.800 0.307 0.000 1.160 124 D HN 0.506 nan 8.370 nan 0.000 0.459 125 D N 3.003 123.476 120.400 0.122 0.000 2.340 125 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 125 D C 1.025 177.396 176.300 0.118 0.000 1.039 125 D CA -0.251 53.806 54.000 0.095 0.000 0.866 125 D CB -0.194 40.642 40.800 0.059 0.000 0.913 125 D HN 0.285 nan 8.370 nan 0.000 0.523 126 L N -1.026 120.311 121.223 0.190 0.000 4.696 126 L HA -0.149 4.191 4.340 -0.000 0.000 0.425 126 L C 1.646 178.533 176.870 0.029 0.000 1.115 126 L CA 0.964 55.847 54.840 0.072 0.000 0.996 126 L CB -1.816 40.260 42.059 0.029 0.000 2.077 126 L HN 0.483 nan 8.230 nan 0.000 0.792 127 G N -2.094 106.801 108.800 0.157 0.000 2.317 127 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.227 127 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.227 127 G C 0.800 175.733 174.900 0.055 0.000 1.042 127 G CA 0.165 45.323 45.100 0.097 0.000 0.623 127 G HN 0.304 nan 8.290 nan 0.000 0.509 128 K N 1.780 122.205 120.400 0.042 0.000 2.589 128 K HA 0.293 4.612 4.320 -0.000 0.000 0.204 128 K C 1.819 178.443 176.600 0.039 0.000 1.029 128 K CA 0.700 57.005 56.287 0.030 0.000 1.177 128 K CB 0.234 32.745 32.500 0.018 0.000 0.902 128 K HN 0.508 nan 8.250 nan 0.000 0.501 129 G N 0.754 109.587 108.800 0.055 0.000 2.939 129 G HA2 0.100 4.060 3.960 -0.000 0.000 0.210 129 G HA3 0.100 4.060 3.960 -0.000 0.000 0.210 129 G C 0.917 175.862 174.900 0.074 0.000 1.160 129 G CA 0.088 45.226 45.100 0.063 0.000 0.770 129 G HN 0.366 nan 8.290 nan 0.000 0.543 130 G N 0.081 108.920 108.800 0.064 0.000 2.395 130 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.300 130 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.300 130 G C 0.034 174.981 174.900 0.077 0.000 0.998 130 G CA 0.960 46.093 45.100 0.054 0.000 1.046 130 G HN 0.902 nan 8.290 nan 0.000 0.513 131 H N -1.857 117.213 119.070 -0.001 0.000 2.710 131 H HA 0.544 5.099 4.556 -0.000 0.000 0.361 131 H C 1.267 176.588 175.328 -0.011 0.000 1.175 131 H CA -0.231 55.813 56.048 -0.006 0.000 1.206 131 H CB 1.199 30.957 29.762 -0.007 0.000 1.750 131 H HN 0.090 nan 8.280 nan 0.000 0.553 132 E N 2.011 122.429 120.200 0.362 0.000 2.153 132 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 132 E C 1.038 177.746 176.600 0.180 0.000 0.988 132 E CA 1.092 57.627 56.400 0.224 0.000 0.811 132 E CB 0.127 29.915 29.700 0.147 0.000 0.746 132 E HN 0.680 nan 8.360 nan 0.000 0.466 133 L N 0.043 121.380 121.223 0.191 0.000 2.446 133 L HA 0.010 4.349 4.340 -0.000 0.000 0.219 133 L C 2.417 179.216 176.870 -0.119 0.000 1.116 133 L CA 0.057 54.844 54.840 -0.088 0.000 0.844 133 L CB 0.034 41.917 42.059 -0.294 0.000 0.970 133 L HN 0.048 nan 8.230 nan 0.000 0.457 134 S N 0.397 116.077 115.700 -0.033 0.000 2.392 134 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 134 S C 1.744 176.352 174.600 0.014 0.000 1.041 134 S CA 1.392 59.591 58.200 -0.002 0.000 1.026 134 S CB -0.161 63.079 63.200 0.067 0.000 0.845 134 S HN 0.369 nan 8.310 nan 0.000 0.465 135 L N 0.619 121.848 121.223 0.009 0.000 2.607 135 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 135 L C 2.154 179.040 176.870 0.027 0.000 1.123 135 L CA 0.842 55.699 54.840 0.028 0.000 0.890 135 L CB -0.193 41.878 42.059 0.019 0.000 1.103 135 L HN 0.472 nan 8.230 nan 0.000 0.468 136 T N -6.192 108.329 114.554 -0.055 0.000 3.138 136 T HA -0.042 4.308 4.350 -0.000 0.000 0.245 136 T C 1.575 176.051 174.700 -0.373 0.000 0.982 136 T CA 0.778 62.821 62.100 -0.096 0.000 1.134 136 T CB 0.001 68.799 68.868 -0.116 0.000 1.032 136 T HN 0.127 nan 8.240 nan 0.000 0.442 137 T N -1.901 112.361 114.554 -0.487 0.000 2.985 137 T HA 0.495 4.845 4.350 -0.000 0.000 0.254 137 T C 1.873 176.130 174.700 -0.738 0.000 1.021 137 T CA 0.972 62.666 62.100 -0.676 0.000 0.957 137 T CB -0.023 68.604 68.868 -0.401 0.000 1.047 137 T HN 1.269 nan 8.240 nan 0.000 0.511 138 G N 2.466 110.845 108.800 -0.702 0.000 2.179 138 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 138 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 138 G C 0.271 175.062 174.900 -0.181 0.000 0.977 138 G CA 0.408 45.280 45.100 -0.380 0.000 0.641 138 G HN 1.041 nan 8.290 nan 0.000 0.533 139 N N -1.533 117.017 118.700 -0.249 0.000 2.738 139 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 139 N C 1.149 176.582 175.510 -0.127 0.000 1.047 139 N CA 0.875 53.784 53.050 -0.236 0.000 0.707 139 N CB -1.105 37.190 38.487 -0.319 0.000 0.937 139 N HN 1.534 nan 8.380 nan 0.000 0.545 140 A N 0.660 123.414 122.820 -0.110 0.000 2.275 140 A HA 0.510 4.829 4.320 -0.000 0.000 0.212 140 A C 1.409 179.019 177.584 0.042 0.000 1.201 140 A CA 1.317 53.336 52.037 -0.030 0.000 0.843 140 A CB -0.094 18.868 19.000 -0.063 0.000 0.873 140 A HN 1.249 nan 8.150 nan 0.000 0.492 141 G N -1.197 107.616 108.800 0.021 0.000 2.693 141 G HA2 0.201 4.160 3.960 -0.000 0.000 0.226 141 G HA3 0.201 4.160 3.960 -0.000 0.000 0.226 141 G C 0.577 175.586 174.900 0.182 0.000 1.354 141 G CA -0.305 44.844 45.100 0.080 0.000 0.873 141 G HN 1.427 nan 8.290 nan 0.000 0.562 142 G N -0.778 108.115 108.800 0.155 0.000 2.716 142 G HA2 0.489 4.449 3.960 -0.000 0.000 0.251 142 G HA3 0.489 4.449 3.960 -0.000 0.000 0.251 142 G C 0.243 175.255 174.900 0.187 0.000 1.224 142 G CA -0.038 45.155 45.100 0.155 0.000 0.891 142 G HN 0.757 nan 8.290 nan 0.000 0.561 143 R N 0.410 120.955 120.500 0.074 0.000 2.215 143 R HA 0.295 4.634 4.340 -0.000 0.000 0.336 143 R C 0.973 177.235 176.300 -0.062 0.000 0.996 143 R CA -0.518 55.536 56.100 -0.076 0.000 0.847 143 R CB 1.367 31.589 30.300 -0.130 0.000 1.127 143 R HN 0.389 nan 8.270 nan 0.000 0.465 144 L N 1.530 122.713 121.223 -0.067 0.000 2.131 144 L HA 0.179 4.519 4.340 -0.000 0.000 0.206 144 L C 0.691 177.528 176.870 -0.055 0.000 1.087 144 L CA 0.708 55.528 54.840 -0.034 0.000 0.767 144 L CB 0.133 42.185 42.059 -0.012 0.000 0.917 144 L HN 0.683 nan 8.230 nan 0.000 0.441 145 A N -1.389 121.379 122.820 -0.086 0.000 2.599 145 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 145 A C -1.234 176.293 177.584 -0.094 0.000 1.055 145 A CA -0.630 51.364 52.037 -0.072 0.000 0.683 145 A CB 0.838 19.809 19.000 -0.047 0.000 1.278 145 A HN 0.208 nan 8.150 nan 0.000 0.412 146 c N -0.651 117.903 118.600 -0.078 0.000 3.318 146 c HA 1.066 5.636 4.570 -0.000 0.000 0.322 146 c C 0.133 174.194 174.090 -0.049 0.000 1.398 146 c CA -0.141 56.137 56.329 -0.085 0.000 1.339 146 c CB 1.243 43.675 42.510 -0.131 0.000 1.668 146 c HN 2.449 nan 8.230 nan 0.000 0.462 147 G N -0.034 108.741 108.800 -0.042 0.000 2.720 147 G HA2 0.621 4.581 3.960 -0.000 0.000 0.295 147 G HA3 0.621 4.581 3.960 -0.000 0.000 0.295 147 G C -1.469 173.416 174.900 -0.025 0.000 1.437 147 G CA -0.505 44.581 45.100 -0.024 0.000 0.886 147 G HN 1.182 nan 8.290 nan 0.000 0.509 148 V N 0.675 120.579 119.914 -0.017 0.000 2.686 148 V HA 0.257 4.376 4.120 -0.000 0.000 0.295 148 V C 0.601 176.683 176.094 -0.019 0.000 1.055 148 V CA -0.544 61.746 62.300 -0.017 0.000 1.050 148 V CB 1.617 33.434 31.823 -0.010 0.000 0.984 148 V HN 0.508 nan 8.190 nan 0.000 0.482 149 V N 4.643 124.540 119.914 -0.030 0.000 2.387 149 V HA 0.487 4.607 4.120 -0.000 0.000 0.260 149 V C 0.871 176.951 176.094 -0.024 0.000 1.054 149 V CA 0.339 62.621 62.300 -0.030 0.000 0.967 149 V CB 0.517 32.309 31.823 -0.051 0.000 1.036 149 V HN 1.031 nan 8.190 nan 0.000 0.481 150 G N 4.445 113.236 108.800 -0.014 0.000 2.454 150 G HA2 0.672 4.632 3.960 -0.000 0.000 0.329 150 G HA3 0.672 4.632 3.960 -0.000 0.000 0.329 150 G C -0.663 174.232 174.900 -0.009 0.000 1.177 150 G CA -1.002 44.092 45.100 -0.011 0.000 0.951 150 G HN 0.584 nan 8.290 nan 0.000 0.485 151 L N 0.909 122.127 121.223 -0.007 0.000 2.456 151 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 151 L C 0.700 177.568 176.870 -0.003 0.000 1.189 151 L CA -0.054 54.783 54.840 -0.005 0.000 0.846 151 L CB 0.745 42.801 42.059 -0.004 0.000 1.111 151 L HN 0.626 nan 8.230 nan 0.000 0.475 152 T N -0.160 114.393 114.554 -0.002 0.000 2.865 152 T HA 0.660 5.010 4.350 -0.000 0.000 0.294 152 T C -2.470 172.230 174.700 -0.000 0.000 1.119 152 T CA -1.412 60.688 62.100 -0.001 0.000 1.007 152 T CB 1.597 70.465 68.868 0.000 0.000 1.225 152 T HN 0.305 nan 8.240 nan 0.000 0.515 153 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