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 1zb8_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLEKVLYTAI VTATGGRDGS VVSSDNVLNV KLSVPQGLGG PGGSGTNPEQ DATA SEQUENCE LFAAGYSAXF IGALKFVANK EKVDLPAEPR VEGRVGIGEI PGGFGLVVEL DATA SEQUENCE RIAVSGMERS MLQTLVDKAH RVCPYSNATR GNIDVVLILI D 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.581 174.600 -0.032 0.000 1.055 3 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 3 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 4 L N 4.788 125.991 121.223 -0.035 0.000 2.313 4 L HA 0.407 4.746 4.340 -0.001 0.000 0.282 4 L C 1.692 178.547 176.870 -0.026 0.000 1.092 4 L CA -0.251 54.570 54.840 -0.033 0.000 0.831 4 L CB 0.952 42.989 42.059 -0.037 0.000 1.159 4 L HN 0.841 nan 8.230 nan 0.000 0.442 5 E N 3.213 123.399 120.200 -0.023 0.000 2.072 5 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 5 E C 0.456 177.046 176.600 -0.018 0.000 0.982 5 E CA 0.939 57.328 56.400 -0.018 0.000 0.803 5 E CB 0.508 30.199 29.700 -0.015 0.000 0.755 5 E HN 0.466 nan 8.360 nan 0.000 0.453 6 K N 0.464 120.853 120.400 -0.018 0.000 2.513 6 K HA 0.218 4.538 4.320 -0.001 0.000 0.251 6 K C -1.304 175.287 176.600 -0.015 0.000 0.939 6 K CA -0.482 55.797 56.287 -0.015 0.000 0.793 6 K CB 2.262 34.756 32.500 -0.010 0.000 1.241 6 K HN -0.033 nan 8.250 nan 0.000 0.431 7 V N 5.691 125.595 119.914 -0.016 0.000 2.472 7 V HA 0.340 4.459 4.120 -0.001 0.000 0.290 7 V C 0.393 176.492 176.094 0.007 0.000 1.037 7 V CA -0.445 61.847 62.300 -0.013 0.000 0.908 7 V CB 1.222 33.024 31.823 -0.035 0.000 0.985 7 V HN 0.967 nan 8.190 nan 0.000 0.454 8 L N 4.779 126.023 121.223 0.036 0.000 2.249 8 L HA 0.352 4.692 4.340 -0.001 0.000 0.207 8 L C 0.255 177.211 176.870 0.143 0.000 1.090 8 L CA 0.678 55.559 54.840 0.069 0.000 0.802 8 L CB -0.017 42.082 42.059 0.065 0.000 0.947 8 L HN 0.794 nan 8.230 nan 0.000 0.453 9 Y N -0.601 119.696 120.300 -0.005 0.000 2.479 9 Y HA 0.370 4.920 4.550 -0.001 0.000 0.338 9 Y C -1.145 174.757 175.900 0.003 0.000 1.055 9 Y CA -0.837 57.264 58.100 0.002 0.000 1.023 9 Y CB 1.899 40.363 38.460 0.007 0.000 1.287 9 Y HN -0.305 nan 8.280 nan 0.000 0.447 10 T N 5.260 119.215 114.554 -0.999 0.000 2.809 10 T HA 0.697 5.046 4.350 -0.001 0.000 0.284 10 T C -0.573 173.492 174.700 -1.058 0.000 0.992 10 T CA -0.473 61.155 62.100 -0.786 0.000 0.957 10 T CB 1.088 69.746 68.868 -0.349 0.000 0.942 10 T HN 0.801 nan 8.240 nan 0.000 0.439 11 A N 4.136 126.571 122.820 -0.641 0.000 2.366 11 A HA 0.736 5.055 4.320 -0.001 0.000 0.272 11 A C -0.221 177.294 177.584 -0.114 0.000 1.135 11 A CA -0.416 51.496 52.037 -0.209 0.000 0.804 11 A CB -0.181 18.865 19.000 0.076 0.000 1.064 11 A HN 0.869 nan 8.150 nan 0.000 0.499 12 I N 3.077 123.616 120.570 -0.053 0.000 2.466 12 I HA 0.512 4.681 4.170 -0.001 0.000 0.289 12 I C -0.420 175.700 176.117 0.006 0.000 1.026 12 I CA -0.777 60.504 61.300 -0.032 0.000 1.078 12 I CB 2.131 40.106 38.000 -0.041 0.000 1.249 12 I HN 0.563 nan 8.210 nan 0.000 0.429 13 V N 1.587 121.507 119.914 0.010 0.000 3.007 13 V HA 0.713 4.832 4.120 -0.001 0.000 0.311 13 V C -0.614 175.488 176.094 0.013 0.000 1.120 13 V CA -0.267 62.045 62.300 0.021 0.000 0.980 13 V CB 2.149 33.993 31.823 0.034 0.000 1.033 13 V HN 0.648 nan 8.190 nan 0.000 0.429 14 T N 3.518 118.080 114.554 0.013 0.000 2.786 14 T HA 0.809 5.158 4.350 -0.001 0.000 0.283 14 T C -0.005 174.701 174.700 0.011 0.000 0.992 14 T CA 0.174 62.279 62.100 0.009 0.000 0.954 14 T CB 1.271 70.143 68.868 0.007 0.000 0.934 14 T HN 1.424 nan 8.240 nan 0.000 0.440 15 A N 3.016 125.841 122.820 0.009 0.000 2.290 15 A HA 0.764 5.083 4.320 -0.001 0.000 0.310 15 A C 0.532 178.119 177.584 0.004 0.000 1.202 15 A CA -0.691 51.350 52.037 0.008 0.000 0.837 15 A CB 0.425 19.429 19.000 0.007 0.000 1.139 15 A HN 0.814 nan 8.150 nan 0.000 0.509 16 T N -0.506 114.050 114.554 0.004 0.000 2.863 16 T HA 0.624 4.973 4.350 -0.001 0.000 0.285 16 T C 0.911 175.611 174.700 0.001 0.000 1.009 16 T CA 0.534 62.635 62.100 0.002 0.000 0.989 16 T CB 1.347 70.216 68.868 0.003 0.000 1.004 16 T HN 2.450 nan 8.240 nan 0.000 0.455 17 G N 1.785 110.585 108.800 -0.001 0.000 2.550 17 G HA2 0.164 4.124 3.960 -0.001 0.000 0.233 17 G HA3 0.164 4.124 3.960 -0.001 0.000 0.233 17 G C 1.381 176.278 174.900 -0.005 0.000 1.170 17 G CA 0.882 45.980 45.100 -0.002 0.000 0.693 17 G HN 2.657 nan 8.290 nan 0.000 0.512 18 G N -0.703 108.094 108.800 -0.005 0.000 2.464 18 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.216 18 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.216 18 G C 0.580 175.472 174.900 -0.014 0.000 1.186 18 G CA 0.731 45.825 45.100 -0.010 0.000 1.010 18 G HN 1.015 nan 8.290 nan 0.000 0.585 19 R N 0.810 121.296 120.500 -0.024 0.000 2.152 19 R HA 0.050 4.390 4.340 -0.001 0.000 0.232 19 R C 0.702 176.988 176.300 -0.024 0.000 1.117 19 R CA 1.494 57.575 56.100 -0.031 0.000 0.981 19 R CB -0.074 30.193 30.300 -0.054 0.000 0.870 19 R HN 0.484 nan 8.270 nan 0.000 0.451 20 D N -0.237 120.151 120.400 -0.019 0.000 2.460 20 D HA 0.295 4.934 4.640 -0.001 0.000 0.268 20 D C -0.146 176.150 176.300 -0.008 0.000 1.153 20 D CA -0.228 53.763 54.000 -0.014 0.000 0.929 20 D CB 0.664 41.456 40.800 -0.014 0.000 1.015 20 D HN 0.195 nan 8.370 nan 0.000 0.502 21 G N 0.506 109.302 108.800 -0.006 0.000 2.485 21 G HA2 0.525 4.484 3.960 -0.001 0.000 0.182 21 G HA3 0.525 4.484 3.960 -0.001 0.000 0.182 21 G C -1.241 173.659 174.900 0.000 0.000 1.172 21 G CA -0.139 44.959 45.100 -0.003 0.000 0.996 21 G HN 0.933 nan 8.290 nan 0.000 0.496 22 S N -1.818 113.884 115.700 0.002 0.000 2.588 22 S HA 0.758 5.227 4.470 -0.001 0.000 0.269 22 S C -1.614 172.991 174.600 0.009 0.000 1.157 22 S CA -0.516 57.687 58.200 0.006 0.000 0.824 22 S CB 1.748 64.952 63.200 0.006 0.000 1.126 22 S HN 1.433 nan 8.310 nan 0.000 0.464 23 V N 1.142 121.063 119.914 0.013 0.000 2.656 23 V HA 0.763 4.882 4.120 -0.001 0.000 0.307 23 V C -0.943 175.162 176.094 0.018 0.000 1.051 23 V CA -0.632 61.678 62.300 0.017 0.000 0.893 23 V CB 1.719 33.556 31.823 0.022 0.000 0.999 23 V HN 0.916 nan 8.190 nan 0.000 0.426 24 V N 2.697 122.622 119.914 0.019 0.000 2.577 24 V HA 0.542 4.661 4.120 -0.001 0.000 0.303 24 V C 0.263 176.371 176.094 0.024 0.000 1.042 24 V CA -0.597 61.715 62.300 0.020 0.000 0.872 24 V CB 2.040 33.872 31.823 0.016 0.000 0.998 24 V HN 1.013 nan 8.190 nan 0.000 0.423 25 S N 2.549 118.268 115.700 0.031 0.000 2.614 25 S HA 0.182 4.651 4.470 -0.001 0.000 0.265 25 S C 1.413 176.032 174.600 0.032 0.000 1.303 25 S CA 0.153 58.376 58.200 0.038 0.000 1.000 25 S CB 1.306 64.540 63.200 0.056 0.000 0.935 25 S HN 1.155 nan 8.310 nan 0.000 0.551 26 S N 0.244 115.962 115.700 0.031 0.000 2.447 26 S HA -0.132 4.337 4.470 -0.001 0.000 0.233 26 S C 0.885 175.502 174.600 0.029 0.000 1.006 26 S CA 0.896 59.111 58.200 0.023 0.000 0.957 26 S CB -0.745 62.464 63.200 0.014 0.000 0.773 26 S HN 0.904 nan 8.310 nan 0.000 0.507 27 D N 0.150 120.575 120.400 0.043 0.000 2.349 27 D HA 0.141 4.780 4.640 -0.001 0.000 0.214 27 D C 0.671 176.992 176.300 0.034 0.000 1.063 27 D CA -0.134 53.892 54.000 0.043 0.000 0.847 27 D CB -0.867 39.970 40.800 0.061 0.000 0.933 27 D HN 0.278 nan 8.370 nan 0.000 0.513 28 N N -0.188 118.531 118.700 0.032 0.000 2.863 28 N HA -0.244 4.495 4.740 -0.001 0.000 0.245 28 N C 1.354 176.879 175.510 0.025 0.000 1.001 28 N CA 0.984 54.050 53.050 0.026 0.000 0.901 28 N CB -1.145 37.354 38.487 0.019 0.000 1.124 28 N HN 0.339 nan 8.380 nan 0.000 0.582 29 V N -1.639 118.294 119.914 0.031 0.000 2.358 29 V HA 0.045 4.165 4.120 -0.001 0.000 0.246 29 V C 1.228 177.338 176.094 0.026 0.000 1.047 29 V CA 1.541 63.857 62.300 0.027 0.000 1.035 29 V CB -0.242 31.597 31.823 0.027 0.000 0.658 29 V HN 0.220 nan 8.190 nan 0.000 0.452 30 L N 2.933 124.177 121.223 0.034 0.000 2.262 30 L HA 0.615 4.955 4.340 -0.001 0.000 0.288 30 L C -0.606 176.281 176.870 0.027 0.000 1.035 30 L CA 0.031 54.890 54.840 0.032 0.000 0.820 30 L CB 0.660 42.744 42.059 0.041 0.000 1.204 30 L HN 0.455 nan 8.230 nan 0.000 0.424 31 N N 5.019 123.732 118.700 0.021 0.000 2.581 31 N HA 0.456 5.196 4.740 -0.001 0.000 0.279 31 N C -1.781 173.737 175.510 0.015 0.000 1.124 31 N CA -0.230 52.830 53.050 0.017 0.000 0.833 31 N CB 1.567 40.063 38.487 0.015 0.000 1.338 31 N HN 0.363 nan 8.380 nan 0.000 0.533 32 V N 0.399 120.322 119.914 0.015 0.000 2.925 32 V HA 0.694 4.813 4.120 -0.001 0.000 0.311 32 V C -0.423 175.677 176.094 0.010 0.000 1.104 32 V CA -0.979 61.329 62.300 0.013 0.000 0.954 32 V CB 2.101 33.933 31.823 0.015 0.000 1.022 32 V HN 0.201 nan 8.190 nan 0.000 0.427 33 K N 2.566 122.970 120.400 0.007 0.000 2.098 33 K HA 0.764 5.083 4.320 -0.001 0.000 0.258 33 K C -1.191 175.411 176.600 0.004 0.000 0.973 33 K CA -0.537 55.753 56.287 0.005 0.000 0.898 33 K CB 2.079 34.581 32.500 0.003 0.000 1.057 33 K HN 0.619 nan 8.250 nan 0.000 0.447 34 L N 0.787 122.011 121.223 0.001 0.000 2.346 34 L HA 0.408 4.747 4.340 -0.001 0.000 0.274 34 L C -0.123 176.744 176.870 -0.006 0.000 1.007 34 L CA -0.134 54.705 54.840 -0.002 0.000 0.818 34 L CB 1.937 43.995 42.059 -0.002 0.000 1.284 34 L HN 0.781 nan 8.230 nan 0.000 0.424 35 S N 0.579 116.274 115.700 -0.009 0.000 2.595 35 S HA 0.800 5.269 4.470 -0.001 0.000 0.281 35 S C -0.911 173.678 174.600 -0.020 0.000 1.117 35 S CA -0.942 57.250 58.200 -0.013 0.000 0.873 35 S CB 1.761 64.956 63.200 -0.009 0.000 1.108 35 S HN 0.161 nan 8.310 nan 0.000 0.477 36 V N 2.695 122.594 119.914 -0.024 0.000 2.406 36 V HA 0.378 4.497 4.120 -0.001 0.000 0.272 36 V C -2.293 173.784 176.094 -0.029 0.000 1.043 36 V CA -1.759 60.519 62.300 -0.036 0.000 0.915 36 V CB 0.521 32.319 31.823 -0.043 0.000 0.988 36 V HN 0.715 nan 8.190 nan 0.000 0.466 37 P HA 0.074 nan 4.420 nan 0.000 0.269 37 P C 0.673 177.962 177.300 -0.019 0.000 1.217 37 P CA 0.040 63.127 63.100 -0.021 0.000 0.783 37 P CB 0.547 32.234 31.700 -0.022 0.000 0.898 38 Q N 1.072 120.866 119.800 -0.010 0.000 2.170 38 Q HA -0.111 4.228 4.340 -0.001 0.000 0.203 38 Q C 2.267 178.266 176.000 -0.002 0.000 0.976 38 Q CA 1.702 57.502 55.803 -0.005 0.000 0.858 38 Q CB -0.779 27.958 28.738 -0.002 0.000 0.907 38 Q HN 0.698 nan 8.270 nan 0.000 0.433 39 G N 0.776 109.574 108.800 -0.003 0.000 2.479 39 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.220 39 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.220 39 G C 1.168 176.071 174.900 0.005 0.000 1.115 39 G CA 0.478 45.581 45.100 0.005 0.000 0.757 39 G HN 0.229 nan 8.290 nan 0.000 0.560 40 L N 0.036 121.247 121.223 -0.020 0.000 2.700 40 L HA 0.303 4.642 4.340 -0.001 0.000 0.234 40 L C 1.818 178.673 176.870 -0.025 0.000 1.156 40 L CA 0.343 55.155 54.840 -0.047 0.000 0.946 40 L CB 0.196 42.185 42.059 -0.117 0.000 1.216 40 L HN 0.350 nan 8.230 nan 0.000 0.493 41 G N -0.067 108.731 108.800 -0.003 0.000 2.157 41 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 41 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 41 G C 0.516 175.413 174.900 -0.004 0.000 0.979 41 G CA -0.066 45.037 45.100 0.005 0.000 0.650 41 G HN 0.507 nan 8.290 nan 0.000 0.529 42 G N -0.263 108.529 108.800 -0.014 0.000 2.535 42 G HA2 0.690 4.649 3.960 -0.001 0.000 0.303 42 G HA3 0.690 4.649 3.960 -0.001 0.000 0.303 42 G C -0.580 174.314 174.900 -0.009 0.000 1.237 42 G CA -0.316 44.775 45.100 -0.015 0.000 0.986 42 G HN 0.109 nan 8.290 nan 0.000 0.494 43 P HA 0.115 nan 4.420 nan 0.000 0.245 43 P C 1.247 178.544 177.300 -0.005 0.000 1.206 43 P CA 1.197 64.294 63.100 -0.005 0.000 0.781 43 P CB 0.674 32.371 31.700 -0.004 0.000 0.994 44 G N -0.352 108.443 108.800 -0.008 0.000 5.005 44 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.251 44 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.251 44 G C 0.627 175.523 174.900 -0.007 0.000 1.536 44 G CA 0.244 45.340 45.100 -0.007 0.000 1.060 44 G HN 0.652 nan 8.290 nan 0.000 0.683 45 G N -1.030 107.767 108.800 -0.005 0.000 2.749 45 G HA2 0.216 4.176 3.960 -0.001 0.000 0.242 45 G HA3 0.216 4.176 3.960 -0.001 0.000 0.242 45 G C 0.750 175.648 174.900 -0.004 0.000 1.364 45 G CA 1.446 46.543 45.100 -0.005 0.000 0.888 45 G HN 2.296 nan 8.290 nan 0.000 0.566 46 S N -0.507 115.191 115.700 -0.003 0.000 2.663 46 S HA 0.599 5.068 4.470 -0.001 0.000 0.243 46 S C 0.858 175.457 174.600 -0.001 0.000 1.009 46 S CA 0.671 58.870 58.200 -0.002 0.000 0.988 46 S CB 0.852 64.051 63.200 -0.001 0.000 0.896 46 S HN 1.829 nan 8.310 nan 0.000 0.502 47 G N 0.627 109.426 108.800 -0.002 0.000 2.461 47 G HA2 0.524 4.483 3.960 -0.001 0.000 0.329 47 G HA3 0.524 4.483 3.960 -0.001 0.000 0.329 47 G C -0.173 174.727 174.900 -0.000 0.000 1.170 47 G CA -0.422 44.678 45.100 -0.001 0.000 0.935 47 G HN 0.197 nan 8.290 nan 0.000 0.492 48 T N -0.951 113.604 114.554 0.003 0.000 2.889 48 T HA 0.459 4.809 4.350 -0.001 0.000 0.340 48 T C 0.196 174.899 174.700 0.004 0.000 1.145 48 T CA 0.011 62.115 62.100 0.006 0.000 0.986 48 T CB 0.235 69.109 68.868 0.011 0.000 1.461 48 T HN 0.951 nan 8.240 nan 0.000 0.541 49 N N -1.412 117.294 118.700 0.011 0.000 2.961 49 N HA 0.393 5.132 4.740 -0.001 0.000 0.245 49 N C -2.797 172.728 175.510 0.024 0.000 1.404 49 N CA -1.289 51.764 53.050 0.006 0.000 0.880 49 N CB 0.891 39.374 38.487 -0.007 0.000 1.461 49 N HN 0.094 nan 8.380 nan 0.000 0.510 50 P HA -0.093 nan 4.420 nan 0.000 0.218 50 P C 0.412 177.769 177.300 0.094 0.000 1.148 50 P CA 1.324 64.451 63.100 0.045 0.000 0.822 50 P CB 0.256 31.959 31.700 0.006 0.000 0.784 51 E N -0.569 119.673 120.200 0.070 0.000 2.106 51 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 51 E C 2.125 178.800 176.600 0.126 0.000 0.984 51 E CA 1.135 57.604 56.400 0.116 0.000 0.806 51 E CB -0.733 29.007 29.700 0.067 0.000 0.750 51 E HN 0.390 nan 8.360 nan 0.000 0.458 52 Q N -0.229 119.615 119.800 0.073 0.000 2.123 52 Q HA -0.020 4.319 4.340 -0.001 0.000 0.199 52 Q C 2.183 178.217 176.000 0.056 0.000 0.966 52 Q CA 0.771 56.603 55.803 0.048 0.000 0.845 52 Q CB -0.029 28.724 28.738 0.025 0.000 0.907 52 Q HN 0.278 nan 8.270 nan 0.000 0.439 53 L N -0.572 120.701 121.223 0.082 0.000 2.056 53 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 53 L C 2.227 179.171 176.870 0.123 0.000 1.078 53 L CA 0.969 55.861 54.840 0.087 0.000 0.749 53 L CB -0.365 41.750 42.059 0.093 0.000 0.901 53 L HN 0.192 nan 8.230 nan 0.000 0.433 54 F N 0.704 120.671 119.950 0.029 0.000 2.163 54 F HA -0.105 4.422 4.527 -0.001 0.000 0.297 54 F C 2.428 178.261 175.800 0.054 0.000 1.094 54 F CA 0.896 58.927 58.000 0.051 0.000 1.290 54 F CB -0.365 38.688 39.000 0.089 0.000 1.017 54 F HN -0.017 nan 8.300 nan 0.000 0.483 55 A N 0.645 123.468 122.820 0.006 0.000 1.892 55 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 55 A C 2.462 179.964 177.584 -0.136 0.000 1.188 55 A CA 2.206 54.188 52.037 -0.092 0.000 0.631 55 A CB -1.633 17.358 19.000 -0.015 0.000 0.822 55 A HN 0.508 nan 8.150 nan 0.000 0.447 56 A N -0.603 122.165 122.820 -0.087 0.000 1.858 56 A HA 0.103 4.422 4.320 -0.001 0.000 0.216 56 A C 2.492 179.989 177.584 -0.145 0.000 1.190 56 A CA 2.133 54.119 52.037 -0.085 0.000 0.617 56 A CB -1.550 17.426 19.000 -0.041 0.000 0.827 56 A HN 0.800 nan 8.150 nan 0.000 0.443 57 G N -1.957 106.716 108.800 -0.212 0.000 2.459 57 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 57 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 57 G C 1.628 176.160 174.900 -0.613 0.000 1.183 57 G CA 1.195 46.066 45.100 -0.382 0.000 0.776 57 G HN 0.607 nan 8.290 nan 0.000 0.552 58 Y N 1.435 121.219 120.300 -0.860 0.000 2.097 58 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 58 Y C 3.315 179.035 175.900 -0.300 0.000 1.152 58 Y CA 1.325 58.989 58.100 -0.728 0.000 1.136 58 Y CB 0.087 38.109 38.460 -0.729 0.000 0.975 58 Y HN 0.264 nan 8.280 nan 0.000 0.498 59 S N 0.542 116.209 115.700 -0.055 0.000 2.370 59 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 59 S C 1.155 175.783 174.600 0.046 0.000 1.033 59 S CA 0.483 58.666 58.200 -0.029 0.000 1.011 59 S CB -0.711 62.436 63.200 -0.089 0.000 0.852 59 S HN 0.501 nan 8.310 nan 0.000 0.457 63 I N 1.102 121.775 120.570 0.171 0.000 2.118 63 I HA -0.248 3.921 4.170 -0.001 0.000 0.241 63 I C 2.590 178.712 176.117 0.009 0.000 1.070 63 I CA 2.062 63.407 61.300 0.076 0.000 1.327 63 I CB -0.979 37.065 38.000 0.072 0.000 1.034 63 I HN 0.409 nan 8.210 nan 0.000 0.405 64 G N 0.260 109.072 108.800 0.020 0.000 2.440 64 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 64 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 64 G C 1.838 176.749 174.900 0.018 0.000 1.154 64 G CA 0.893 46.007 45.100 0.023 0.000 0.767 64 G HN 0.520 nan 8.290 nan 0.000 0.552 65 A N 0.227 123.012 122.820 -0.059 0.000 1.902 65 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 65 A C 2.355 179.876 177.584 -0.105 0.000 1.181 65 A CA 1.625 53.602 52.037 -0.100 0.000 0.623 65 A CB -0.440 18.415 19.000 -0.243 0.000 0.818 65 A HN 0.364 nan 8.150 nan 0.000 0.443 66 L N -0.039 121.045 121.223 -0.231 0.000 2.017 66 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 66 L C 2.300 179.150 176.870 -0.033 0.000 1.073 66 L CA 2.182 56.937 54.840 -0.142 0.000 0.745 66 L CB -0.565 41.430 42.059 -0.107 0.000 0.894 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 K N -1.661 118.738 120.400 -0.002 0.000 2.057 67 K HA -0.231 4.088 4.320 -0.001 0.000 0.207 67 K C 2.104 178.719 176.600 0.025 0.000 1.049 67 K CA 1.794 58.090 56.287 0.014 0.000 0.931 67 K CB -0.452 32.065 32.500 0.028 0.000 0.714 67 K HN 0.265 nan 8.250 nan 0.000 0.440 68 F N 1.691 121.608 119.950 -0.056 0.000 2.075 68 F HA -0.237 4.290 4.527 -0.001 0.000 0.297 68 F C 2.065 177.840 175.800 -0.042 0.000 1.113 68 F CA 1.525 59.498 58.000 -0.045 0.000 1.218 68 F CB -0.429 38.542 39.000 -0.047 0.000 0.984 68 F HN -0.150 nan 8.300 nan 0.000 0.472 69 V N -0.308 119.582 119.914 -0.040 0.000 2.358 69 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 69 V C 2.466 178.462 176.094 -0.163 0.000 1.047 69 V CA 1.533 63.758 62.300 -0.126 0.000 1.035 69 V CB -2.041 29.802 31.823 0.033 0.000 0.658 69 V HN 0.405 nan 8.190 nan 0.000 0.452 70 A N 1.123 123.880 122.820 -0.105 0.000 1.892 70 A HA -0.315 4.004 4.320 -0.001 0.000 0.218 70 A C 2.339 179.847 177.584 -0.127 0.000 1.188 70 A CA 2.457 54.441 52.037 -0.087 0.000 0.631 70 A CB -1.188 17.781 19.000 -0.052 0.000 0.822 70 A HN 0.723 nan 8.150 nan 0.000 0.447 71 N N -0.370 118.225 118.700 -0.174 0.000 2.025 71 N HA -0.216 4.524 4.740 -0.001 0.000 0.194 71 N C 1.934 177.296 175.510 -0.246 0.000 1.044 71 N CA 1.826 54.759 53.050 -0.194 0.000 0.851 71 N CB -0.283 38.083 38.487 -0.203 0.000 1.036 71 N HN 0.531 nan 8.380 nan 0.000 0.422 72 K N 0.581 120.733 120.400 -0.412 0.000 2.113 72 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 72 K C 0.985 177.469 176.600 -0.193 0.000 1.047 72 K CA 1.219 57.283 56.287 -0.371 0.000 0.928 72 K CB 0.070 32.241 32.500 -0.549 0.000 0.716 72 K HN 0.237 nan 8.250 nan 0.000 0.446 73 E N 0.625 120.731 120.200 -0.156 0.000 2.489 73 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 73 E C -0.143 176.414 176.600 -0.072 0.000 1.057 73 E CA 0.210 56.556 56.400 -0.090 0.000 0.866 73 E CB 0.278 29.939 29.700 -0.065 0.000 0.916 73 E HN 0.106 nan 8.360 nan 0.000 0.500 74 K N -0.567 119.782 120.400 -0.085 0.000 3.035 74 K HA -0.138 4.181 4.320 -0.001 0.000 0.262 74 K C -0.775 175.796 176.600 -0.048 0.000 1.024 74 K CA 0.323 56.572 56.287 -0.063 0.000 0.748 74 K CB -2.021 30.449 32.500 -0.049 0.000 1.247 74 K HN -0.047 nan 8.250 nan 0.000 0.482 75 V N 1.260 121.143 119.914 -0.051 0.000 2.347 75 V HA 0.215 4.334 4.120 -0.001 0.000 0.280 75 V C 0.457 176.530 176.094 -0.034 0.000 1.021 75 V CA -0.984 61.294 62.300 -0.036 0.000 0.847 75 V CB 1.577 33.382 31.823 -0.031 0.000 0.990 75 V HN 0.133 nan 8.190 nan 0.000 0.444 76 D N 4.199 124.584 120.400 -0.026 0.000 2.345 76 D HA 0.351 4.991 4.640 -0.001 0.000 0.247 76 D C -0.169 176.122 176.300 -0.015 0.000 1.108 76 D CA 0.012 53.999 54.000 -0.021 0.000 0.894 76 D CB 1.916 42.706 40.800 -0.017 0.000 1.203 76 D HN 0.334 nan 8.370 nan 0.000 0.430 77 L N 3.958 125.173 121.223 -0.013 0.000 2.257 77 L HA 0.207 4.546 4.340 -0.001 0.000 0.290 77 L C -1.096 175.771 176.870 -0.004 0.000 1.044 77 L CA -1.364 53.472 54.840 -0.007 0.000 0.810 77 L CB 1.331 43.388 42.059 -0.005 0.000 1.193 77 L HN 0.228 nan 8.230 nan 0.000 0.425 78 P HA 0.087 nan 4.420 nan 0.000 0.241 78 P C -0.053 177.246 177.300 -0.000 0.000 1.191 78 P CA 0.423 63.522 63.100 -0.002 0.000 0.771 78 P CB 0.593 32.292 31.700 -0.001 0.000 0.929 79 A N -0.884 121.937 122.820 0.001 0.000 2.610 79 A HA 0.418 4.737 4.320 -0.001 0.000 0.291 79 A C -0.831 176.756 177.584 0.005 0.000 1.086 79 A CA -0.654 51.385 52.037 0.003 0.000 0.677 79 A CB 0.842 19.844 19.000 0.003 0.000 1.278 79 A HN -0.211 nan 8.150 nan 0.000 0.414 80 E N 1.581 121.784 120.200 0.005 0.000 2.493 80 E HA 0.210 4.559 4.350 -0.001 0.000 0.255 80 E C -2.158 174.450 176.600 0.013 0.000 0.999 80 E CA -0.861 55.544 56.400 0.008 0.000 0.934 80 E CB -0.015 29.689 29.700 0.006 0.000 0.940 80 E HN 0.278 nan 8.360 nan 0.000 0.473 81 P HA 0.051 nan 4.420 nan 0.000 0.267 81 P C -0.294 177.024 177.300 0.029 0.000 1.200 81 P CA 0.278 63.397 63.100 0.032 0.000 0.772 81 P CB 0.526 32.254 31.700 0.047 0.000 0.855 82 R N 1.761 122.277 120.500 0.028 0.000 2.513 82 R HA 0.545 4.885 4.340 -0.001 0.000 0.301 82 R C -1.815 174.496 176.300 0.018 0.000 0.968 82 R CA -0.720 55.390 56.100 0.017 0.000 0.872 82 R CB 1.186 31.489 30.300 0.005 0.000 1.177 82 R HN 0.217 nan 8.270 nan 0.000 0.444 83 V N 4.162 124.083 119.914 0.012 0.000 2.407 83 V HA 0.227 4.346 4.120 -0.001 0.000 0.291 83 V C -0.259 175.805 176.094 -0.049 0.000 1.018 83 V CA -0.686 61.605 62.300 -0.015 0.000 0.842 83 V CB 1.481 33.313 31.823 0.015 0.000 0.996 83 V HN 0.767 nan 8.190 nan 0.000 0.426 84 E N 3.807 123.966 120.200 -0.069 0.000 2.052 84 E HA 0.463 4.813 4.350 -0.001 0.000 0.283 84 E C 0.264 176.792 176.600 -0.121 0.000 1.071 84 E CA -0.292 56.062 56.400 -0.077 0.000 0.851 84 E CB 1.020 30.682 29.700 -0.062 0.000 1.066 84 E HN 0.829 nan 8.360 nan 0.000 0.396 85 G N 4.547 113.272 108.800 -0.124 0.000 2.332 85 G HA2 0.392 4.351 3.960 -0.001 0.000 0.310 85 G HA3 0.392 4.351 3.960 -0.001 0.000 0.310 85 G C -0.545 174.283 174.900 -0.120 0.000 1.123 85 G CA -0.599 44.398 45.100 -0.171 0.000 0.873 85 G HN 0.492 nan 8.290 nan 0.000 0.460 86 R N 1.069 121.494 120.500 -0.126 0.000 2.621 86 R HA 0.530 4.869 4.340 -0.001 0.000 0.292 86 R C -1.381 174.900 176.300 -0.033 0.000 0.969 86 R CA -0.763 55.298 56.100 -0.065 0.000 0.887 86 R CB 2.849 33.114 30.300 -0.059 0.000 1.180 86 R HN 0.327 nan 8.270 nan 0.000 0.450 87 V N 2.034 121.964 119.914 0.027 0.000 2.409 87 V HA 0.435 4.554 4.120 -0.001 0.000 0.290 87 V C 0.344 176.478 176.094 0.067 0.000 1.017 87 V CA -0.809 61.549 62.300 0.096 0.000 0.841 87 V CB 1.696 33.653 31.823 0.223 0.000 1.003 87 V HN 0.956 nan 8.190 nan 0.000 0.426 88 G N 3.823 112.658 108.800 0.059 0.000 2.400 88 G HA2 0.718 4.677 3.960 -0.001 0.000 0.301 88 G HA3 0.718 4.677 3.960 -0.001 0.000 0.301 88 G C -1.015 173.921 174.900 0.062 0.000 1.154 88 G CA -0.436 44.693 45.100 0.047 0.000 0.852 88 G HN 0.694 nan 8.290 nan 0.000 0.511 89 I N 1.189 121.793 120.570 0.057 0.000 2.533 89 I HA 0.754 4.923 4.170 -0.001 0.000 0.290 89 I C 0.171 176.366 176.117 0.130 0.000 1.056 89 I CA -0.396 60.952 61.300 0.079 0.000 1.057 89 I CB 1.874 39.886 38.000 0.020 0.000 1.240 89 I HN 0.757 nan 8.210 nan 0.000 0.423 90 G N 5.015 113.935 108.800 0.201 0.000 2.721 90 G HA2 0.399 4.358 3.960 -0.001 0.000 0.296 90 G HA3 0.399 4.358 3.960 -0.001 0.000 0.296 90 G C -1.709 173.330 174.900 0.230 0.000 1.383 90 G CA -0.672 44.566 45.100 0.229 0.000 0.788 90 G HN 0.561 nan 8.290 nan 0.000 0.500 91 E N -0.156 120.079 120.200 0.059 0.000 2.313 91 E HA 0.429 4.779 4.350 -0.001 0.000 0.276 91 E C 0.048 176.582 176.600 -0.109 0.000 1.031 91 E CA -0.092 56.201 56.400 -0.179 0.000 0.857 91 E CB 1.584 31.149 29.700 -0.226 0.000 1.040 91 E HN 0.517 nan 8.360 nan 0.000 0.408 92 I N -0.862 119.618 120.570 -0.150 0.000 2.957 92 I HA 0.564 4.733 4.170 -0.001 0.000 0.310 92 I C -2.533 173.515 176.117 -0.115 0.000 1.063 92 I CA -3.318 57.929 61.300 -0.088 0.000 1.033 92 I CB 1.501 39.476 38.000 -0.042 0.000 1.230 92 I HN 0.166 nan 8.210 nan 0.000 0.447 93 P HA 0.138 nan 4.420 nan 0.000 0.260 93 P C 0.534 177.789 177.300 -0.075 0.000 1.185 93 P CA 1.037 64.094 63.100 -0.071 0.000 0.763 93 P CB 0.299 31.972 31.700 -0.044 0.000 0.776 94 G N 1.969 110.715 108.800 -0.091 0.000 2.149 94 G HA2 0.105 4.065 3.960 -0.001 0.000 0.235 94 G HA3 0.105 4.065 3.960 -0.001 0.000 0.235 94 G C 0.467 175.308 174.900 -0.097 0.000 1.018 94 G CA 0.153 45.207 45.100 -0.077 0.000 0.728 94 G HN 1.020 nan 8.290 nan 0.000 0.508 95 G N -1.494 107.186 108.800 -0.200 0.000 2.204 95 G HA2 0.413 4.373 3.960 -0.001 0.000 0.153 95 G HA3 0.413 4.373 3.960 -0.001 0.000 0.153 95 G C -0.560 174.006 174.900 -0.557 0.000 1.295 95 G CA -0.127 44.792 45.100 -0.301 0.000 1.257 95 G HN 1.037 nan 8.290 nan 0.000 0.495 96 F N 1.294 121.240 119.950 -0.007 0.000 2.522 96 F HA 0.757 5.284 4.527 -0.001 0.000 0.324 96 F C 0.885 176.680 175.800 -0.009 0.000 1.077 96 F CA 0.207 58.203 58.000 -0.006 0.000 0.944 96 F CB 2.407 41.403 39.000 -0.006 0.000 1.175 96 F HN 0.829 nan 8.300 nan 0.000 0.468 97 G N 1.333 110.241 108.800 0.179 0.000 2.658 97 G HA2 0.782 4.741 3.960 -0.001 0.000 0.292 97 G HA3 0.782 4.741 3.960 -0.001 0.000 0.292 97 G C -1.741 173.220 174.900 0.102 0.000 1.320 97 G CA -0.870 44.292 45.100 0.103 0.000 0.933 97 G HN 0.548 nan 8.290 nan 0.000 0.476 98 L N -0.476 120.789 121.223 0.070 0.000 2.313 98 L HA 0.848 5.188 4.340 -0.001 0.000 0.268 98 L C -0.527 176.394 176.870 0.085 0.000 1.010 98 L CA -1.260 53.625 54.840 0.074 0.000 0.814 98 L CB 2.088 44.179 42.059 0.053 0.000 1.304 98 L HN 0.403 nan 8.230 nan 0.000 0.441 99 V N 1.393 121.363 119.914 0.093 0.000 2.888 99 V HA 0.593 4.712 4.120 -0.001 0.000 0.309 99 V C -1.120 175.030 176.094 0.093 0.000 1.114 99 V CA -0.435 61.916 62.300 0.085 0.000 0.940 99 V CB 2.583 34.436 31.823 0.051 0.000 1.021 99 V HN 0.406 nan 8.190 nan 0.000 0.426 100 V N 5.453 125.417 119.914 0.082 0.000 2.513 100 V HA 0.624 4.744 4.120 -0.001 0.000 0.299 100 V C -0.414 175.622 176.094 -0.097 0.000 1.035 100 V CA -0.535 61.770 62.300 0.009 0.000 0.889 100 V CB 1.828 33.671 31.823 0.034 0.000 0.988 100 V HN 0.971 nan 8.190 nan 0.000 0.440 101 E N 4.499 124.609 120.200 -0.149 0.000 2.218 101 E HA 0.579 4.929 4.350 -0.001 0.000 0.263 101 E C -1.448 174.987 176.600 -0.275 0.000 0.879 101 E CA -0.522 55.766 56.400 -0.188 0.000 0.762 101 E CB 2.292 31.920 29.700 -0.120 0.000 1.166 101 E HN 0.513 nan 8.360 nan 0.000 0.415 102 L N 3.311 124.311 121.223 -0.373 0.000 2.287 102 L HA 0.517 4.857 4.340 -0.001 0.000 0.287 102 L C 0.002 176.691 176.870 -0.303 0.000 1.022 102 L CA -0.623 53.957 54.840 -0.434 0.000 0.814 102 L CB 1.194 42.795 42.059 -0.764 0.000 1.217 102 L HN 0.314 nan 8.230 nan 0.000 0.420 103 R N 4.067 124.442 120.500 -0.209 0.000 2.246 103 R HA 0.579 4.919 4.340 -0.001 0.000 0.332 103 R C -1.086 175.154 176.300 -0.099 0.000 0.974 103 R CA -0.519 55.501 56.100 -0.133 0.000 0.837 103 R CB 1.205 31.448 30.300 -0.096 0.000 1.145 103 R HN 0.466 nan 8.270 nan 0.000 0.467 104 I N 2.350 122.878 120.570 -0.071 0.000 2.362 104 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 104 I C -0.160 175.962 176.117 0.008 0.000 0.994 104 I CA -0.310 60.985 61.300 -0.008 0.000 1.158 104 I CB 2.103 40.134 38.000 0.052 0.000 1.315 104 I HN 0.527 nan 8.210 nan 0.000 0.451 105 A N 6.024 128.853 122.820 0.014 0.000 2.318 105 A HA 0.847 5.167 4.320 -0.001 0.000 0.317 105 A C -0.829 176.768 177.584 0.022 0.000 1.159 105 A CA -0.549 51.495 52.037 0.012 0.000 0.799 105 A CB 1.272 20.273 19.000 0.002 0.000 1.194 105 A HN 0.444 nan 8.150 nan 0.000 0.479 106 V N 2.814 122.741 119.914 0.021 0.000 2.340 106 V HA 0.204 4.324 4.120 -0.001 0.000 0.277 106 V C 0.426 176.526 176.094 0.011 0.000 1.017 106 V CA -0.534 61.777 62.300 0.018 0.000 0.820 106 V CB 1.060 32.897 31.823 0.023 0.000 1.028 106 V HN 0.915 nan 8.190 nan 0.000 0.436 107 S N 3.320 119.024 115.700 0.007 0.000 2.626 107 S HA 0.316 4.785 4.470 -0.001 0.000 0.303 107 S C 1.396 175.998 174.600 0.003 0.000 1.256 107 S CA 1.204 59.406 58.200 0.004 0.000 1.069 107 S CB 0.342 63.544 63.200 0.002 0.000 0.807 107 S HN 1.594 nan 8.310 nan 0.000 0.500 108 G N 2.805 111.607 108.800 0.002 0.000 2.176 108 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.253 108 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.253 108 G C 0.006 174.907 174.900 0.002 0.000 0.979 108 G CA 0.339 45.440 45.100 0.002 0.000 0.641 108 G HN 0.669 nan 8.290 nan 0.000 0.530 109 M N 1.487 121.089 119.600 0.004 0.000 2.277 109 M HA 0.580 5.059 4.480 -0.001 0.000 0.350 109 M C 0.023 176.326 176.300 0.006 0.000 1.180 109 M CA -0.650 54.653 55.300 0.005 0.000 1.103 109 M CB 0.622 33.227 32.600 0.008 0.000 1.577 109 M HN 0.028 nan 8.290 nan 0.000 0.459 110 E N 3.305 123.508 120.200 0.005 0.000 2.414 110 E HA 0.024 4.374 4.350 -0.001 0.000 0.263 110 E C 0.756 177.361 176.600 0.008 0.000 1.000 110 E CA 0.033 56.436 56.400 0.005 0.000 0.914 110 E CB 0.444 30.146 29.700 0.004 0.000 0.948 110 E HN 0.622 nan 8.360 nan 0.000 0.444 111 R N 1.653 122.157 120.500 0.008 0.000 2.091 111 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 111 R C 2.153 178.461 176.300 0.013 0.000 1.136 111 R CA 1.634 57.740 56.100 0.010 0.000 0.959 111 R CB -1.142 29.162 30.300 0.007 0.000 0.856 111 R HN 0.657 nan 8.270 nan 0.000 0.437 112 S N 0.751 116.458 115.700 0.011 0.000 2.374 112 S HA -0.222 4.247 4.470 -0.001 0.000 0.227 112 S C 2.012 176.622 174.600 0.016 0.000 1.037 112 S CA 1.713 59.921 58.200 0.013 0.000 1.024 112 S CB -0.272 62.934 63.200 0.010 0.000 0.861 112 S HN 0.207 nan 8.310 nan 0.000 0.456 113 M N 1.190 120.798 119.600 0.014 0.000 2.156 113 M HA 0.246 4.725 4.480 -0.001 0.000 0.264 113 M C 1.924 178.237 176.300 0.021 0.000 1.067 113 M CA 1.053 56.361 55.300 0.014 0.000 1.131 113 M CB -1.034 31.570 32.600 0.008 0.000 1.368 113 M HN 0.367 nan 8.290 nan 0.000 0.416 114 L N 0.457 121.694 121.223 0.023 0.000 2.013 114 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 114 L C 2.404 179.303 176.870 0.048 0.000 1.073 114 L CA 2.258 57.119 54.840 0.034 0.000 0.753 114 L CB -1.279 40.798 42.059 0.030 0.000 0.890 114 L HN 0.532 nan 8.230 nan 0.000 0.432 115 Q N -1.122 118.702 119.800 0.040 0.000 2.096 115 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 115 Q C 2.100 178.134 176.000 0.058 0.000 0.982 115 Q CA 2.655 58.486 55.803 0.046 0.000 0.850 115 Q CB -0.573 28.185 28.738 0.032 0.000 0.901 115 Q HN 0.545 nan 8.270 nan 0.000 0.422 116 T N 0.452 115.033 114.554 0.046 0.000 2.737 116 T HA -0.051 4.299 4.350 -0.001 0.000 0.265 116 T C 1.610 176.343 174.700 0.055 0.000 1.038 116 T CA 1.286 63.413 62.100 0.046 0.000 1.144 116 T CB -0.185 68.700 68.868 0.029 0.000 0.866 116 T HN 0.233 nan 8.240 nan 0.000 0.434 117 L N 0.570 121.822 121.223 0.048 0.000 2.109 117 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 117 L C 2.606 179.518 176.870 0.070 0.000 1.086 117 L CA 0.719 55.584 54.840 0.041 0.000 0.760 117 L CB -0.531 41.542 42.059 0.023 0.000 0.910 117 L HN 0.151 nan 8.230 nan 0.000 0.437 118 V N -0.114 119.876 119.914 0.126 0.000 2.358 118 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 118 V C 2.054 178.325 176.094 0.296 0.000 1.047 118 V CA 1.798 64.250 62.300 0.255 0.000 1.035 118 V CB -0.399 31.564 31.823 0.235 0.000 0.658 118 V HN 0.415 nan 8.190 nan 0.000 0.452 119 D N -0.174 120.343 120.400 0.194 0.000 2.144 119 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 119 D C 2.258 178.681 176.300 0.205 0.000 0.978 119 D CA 1.135 55.259 54.000 0.207 0.000 0.833 119 D CB -0.118 40.763 40.800 0.135 0.000 0.961 119 D HN 0.400 nan 8.370 nan 0.000 0.470 120 K N 0.451 120.932 120.400 0.135 0.000 2.062 120 K HA 0.065 4.385 4.320 -0.001 0.000 0.205 120 K C 2.121 178.774 176.600 0.088 0.000 1.051 120 K CA 0.863 57.210 56.287 0.100 0.000 0.941 120 K CB -0.005 32.536 32.500 0.068 0.000 0.719 120 K HN -0.010 nan 8.250 nan 0.000 0.440 121 A N 0.933 123.772 122.820 0.032 0.000 1.940 121 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 121 A C 1.887 179.454 177.584 -0.029 0.000 1.176 121 A CA 1.838 53.781 52.037 -0.155 0.000 0.631 121 A CB -0.740 17.914 19.000 -0.578 0.000 0.814 121 A HN 0.356 nan 8.150 nan 0.000 0.446 122 H N -0.264 118.899 119.070 0.154 0.000 2.495 122 H HA 0.073 4.628 4.556 -0.001 0.000 0.287 122 H C 2.074 177.523 175.328 0.203 0.000 1.033 122 H CA 1.450 57.721 56.048 0.371 0.000 1.307 122 H CB -0.052 29.951 29.762 0.400 0.000 1.401 122 H HN 0.476 nan 8.280 nan 0.000 0.555 123 R N -0.457 120.087 120.500 0.074 0.000 2.127 123 R HA 0.004 4.344 4.340 -0.001 0.000 0.217 123 R C 1.883 178.172 176.300 -0.020 0.000 1.074 123 R CA 1.290 57.384 56.100 -0.011 0.000 0.991 123 R CB 0.276 30.596 30.300 0.032 0.000 0.895 123 R HN 0.365 nan 8.270 nan 0.000 0.450 124 V N -2.708 117.206 119.914 -0.001 0.000 3.660 124 V HA 0.171 4.290 4.120 -0.001 0.000 0.276 124 V C 0.865 176.927 176.094 -0.053 0.000 1.317 124 V CA -0.663 61.611 62.300 -0.043 0.000 1.097 124 V CB -0.175 31.614 31.823 -0.057 0.000 0.863 124 V HN 0.167 nan 8.190 nan 0.000 0.438 125 C N 3.331 122.639 119.300 0.014 0.000 2.651 125 C HA 0.362 4.822 4.460 -0.001 0.000 0.410 125 C C -0.075 174.927 174.990 0.019 0.000 1.372 125 C CA -0.543 58.523 59.018 0.080 0.000 1.707 125 C CB 0.700 28.629 27.740 0.314 0.000 2.501 125 C HN 0.429 nan 8.230 nan 0.000 0.598 126 P HA -0.136 nan 4.420 nan 0.000 0.216 126 P C 0.672 177.773 177.300 -0.332 0.000 1.150 126 P CA 1.860 64.849 63.100 -0.185 0.000 0.843 126 P CB -0.072 31.493 31.700 -0.225 0.000 0.787 127 Y N -1.003 119.157 120.300 -0.234 0.000 2.314 127 Y HA -0.080 4.470 4.550 -0.001 0.000 0.293 127 Y C 2.580 178.199 175.900 -0.467 0.000 1.129 127 Y CA 1.180 58.962 58.100 -0.531 0.000 1.201 127 Y CB -0.838 36.936 38.460 -1.143 0.000 0.999 127 Y HN -0.069 nan 8.280 nan 0.000 0.541 128 S N -0.043 115.636 115.700 -0.036 0.000 2.357 128 S HA -0.158 4.311 4.470 -0.001 0.000 0.221 128 S C 1.798 176.399 174.600 0.003 0.000 1.031 128 S CA 1.059 59.364 58.200 0.175 0.000 0.982 128 S CB -0.319 63.023 63.200 0.238 0.000 0.853 128 S HN 0.487 nan 8.310 nan 0.000 0.458 129 N N 2.117 120.782 118.700 -0.059 0.000 2.149 129 N HA -0.066 4.673 4.740 -0.001 0.000 0.188 129 N C 1.742 177.217 175.510 -0.059 0.000 1.019 129 N CA 1.326 54.333 53.050 -0.072 0.000 0.857 129 N CB -0.522 37.913 38.487 -0.086 0.000 0.997 129 N HN 0.431 nan 8.380 nan 0.000 0.426 130 A N 0.137 122.906 122.820 -0.086 0.000 1.969 130 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 130 A C 2.081 179.670 177.584 0.009 0.000 1.169 130 A CA 1.965 53.961 52.037 -0.067 0.000 0.635 130 A CB -0.514 18.409 19.000 -0.128 0.000 0.810 130 A HN 0.492 nan 8.150 nan 0.000 0.445 131 T N -3.716 110.878 114.554 0.068 0.000 3.054 131 T HA 0.278 4.627 4.350 -0.001 0.000 0.255 131 T C 0.731 175.503 174.700 0.120 0.000 1.035 131 T CA -0.245 61.936 62.100 0.135 0.000 0.941 131 T CB -0.205 68.836 68.868 0.289 0.000 1.026 131 T HN 0.246 nan 8.240 nan 0.000 0.533 132 R N 1.666 122.213 120.500 0.078 0.000 2.486 132 R HA 0.386 4.726 4.340 -0.001 0.000 0.303 132 R C 1.608 177.942 176.300 0.056 0.000 0.958 132 R CA 1.508 57.645 56.100 0.061 0.000 1.077 132 R CB -0.768 29.538 30.300 0.009 0.000 0.921 132 R HN 0.468 nan 8.270 nan 0.000 0.406 133 G N 3.367 112.209 108.800 0.069 0.000 2.267 133 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.257 133 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.257 133 G C 0.660 175.592 174.900 0.053 0.000 0.998 133 G CA 0.407 45.539 45.100 0.054 0.000 0.620 133 G HN 0.647 nan 8.290 nan 0.000 0.529 134 N N 0.206 118.943 118.700 0.062 0.000 2.432 134 N HA 0.258 4.997 4.740 -0.001 0.000 0.174 134 N C 1.186 176.733 175.510 0.062 0.000 1.037 134 N CA 1.358 54.439 53.050 0.052 0.000 0.892 134 N CB 0.546 39.059 38.487 0.043 0.000 1.049 134 N HN 0.857 nan 8.380 nan 0.000 0.442 135 I N -2.783 117.840 120.570 0.089 0.000 3.095 135 I HA 0.441 4.610 4.170 -0.001 0.000 0.310 135 I C -1.448 174.733 176.117 0.107 0.000 1.196 135 I CA -1.020 60.337 61.300 0.095 0.000 0.985 135 I CB 2.218 40.289 38.000 0.119 0.000 1.250 135 I HN -0.358 nan 8.210 nan 0.000 0.446 136 D N 3.062 123.515 120.400 0.087 0.000 2.308 136 D HA 0.357 4.996 4.640 -0.001 0.000 0.251 136 D C -0.541 175.809 176.300 0.083 0.000 1.127 136 D CA 0.033 54.078 54.000 0.076 0.000 0.876 136 D CB 2.364 43.189 40.800 0.042 0.000 1.176 136 D HN 0.287 nan 8.370 nan 0.000 0.446 137 V N 3.240 123.205 119.914 0.084 0.000 2.326 137 V HA 0.156 4.276 4.120 -0.001 0.000 0.281 137 V C 0.258 176.282 176.094 -0.117 0.000 1.015 137 V CA -0.821 61.482 62.300 0.005 0.000 0.823 137 V CB 1.586 33.481 31.823 0.120 0.000 1.009 137 V HN 0.237 nan 8.190 nan 0.000 0.436 138 V N 6.665 126.493 119.914 -0.143 0.000 2.432 138 V HA 0.423 4.542 4.120 -0.001 0.000 0.275 138 V C -0.008 175.941 176.094 -0.240 0.000 1.043 138 V CA -0.437 61.772 62.300 -0.151 0.000 0.925 138 V CB 1.404 33.168 31.823 -0.098 0.000 0.985 138 V HN 0.635 nan 8.190 nan 0.000 0.466 139 L N 6.610 127.689 121.223 -0.241 0.000 2.276 139 L HA 0.603 4.942 4.340 -0.001 0.000 0.286 139 L C -0.570 176.205 176.870 -0.158 0.000 1.024 139 L CA -0.121 54.556 54.840 -0.272 0.000 0.826 139 L CB 1.116 43.013 42.059 -0.269 0.000 1.211 139 L HN 0.490 nan 8.230 nan 0.000 0.422 140 I N 4.413 124.891 120.570 -0.153 0.000 2.436 140 I HA 0.327 4.497 4.170 -0.001 0.000 0.289 140 I C -0.287 175.788 176.117 -0.071 0.000 1.010 140 I CA -0.519 60.724 61.300 -0.095 0.000 1.098 140 I CB 1.989 39.934 38.000 -0.091 0.000 1.266 140 I HN 0.394 nan 8.210 nan 0.000 0.434 141 L N 7.215 128.413 121.223 -0.040 0.000 2.313 141 L HA 0.462 4.801 4.340 -0.001 0.000 0.282 141 L C 0.000 176.857 176.870 -0.022 0.000 1.092 141 L CA -0.412 54.416 54.840 -0.021 0.000 0.831 141 L CB 0.262 42.318 42.059 -0.005 0.000 1.159 141 L HN 0.534 nan 8.230 nan 0.000 0.442 142 I N -1.071 119.487 120.570 -0.020 0.000 2.525 142 I HA 0.517 4.687 4.170 -0.001 0.000 0.301 142 I C -0.317 175.794 176.117 -0.010 0.000 0.992 142 I CA -0.828 60.461 61.300 -0.019 0.000 1.162 142 I CB 1.633 39.618 38.000 -0.025 0.000 1.332 142 I HN 0.395 nan 8.210 nan 0.000 0.458 143 D N 0.000 120.394 120.400 -0.009 0.000 6.856 143 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 143 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 143 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683