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 3fmi_1_D DATA FIRST_RESID 2 DATA SEQUENCE TILVVTGTGT GVGKTVVCAA LASAARQAGI DVAVCKPVQT GTARGDDDLA DATA SEQUENCE EVGRLAGVTQ LAGLARYPQP MAPAAAAEHA GMALPARDQI VRLIADLDRP DATA SEQUENCE GRLTLVEGAG GLLVELAEPG VTLRDVAVDV AAAALVVVTA DLGTLNHTKL DATA SEQUENCE TLEALAAQQV SXAGLVIGSW PDPPGLVAAS NRSALARIAM VRAALPAGAA DATA SEQUENCE SLDAGDFAAM SAAAFDRNWV AGLV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.670 174.700 -0.050 0.000 1.109 2 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 2 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 3 I N 2.769 123.318 120.570 -0.036 0.000 2.378 3 I HA 0.721 4.827 4.170 -0.108 0.000 0.291 3 I C -1.401 174.706 176.117 -0.017 0.000 0.992 3 I CA -1.186 60.099 61.300 -0.025 0.000 1.154 3 I CB 2.016 40.008 38.000 -0.013 0.000 1.315 3 I HN 0.190 nan 8.210 nan 0.000 0.448 4 L N 8.373 129.587 121.223 -0.014 0.000 2.372 4 L HA 0.477 4.752 4.340 -0.108 0.000 0.274 4 L C -0.252 176.629 176.870 0.018 0.000 0.988 4 L CA -0.641 54.202 54.840 0.004 0.000 0.833 4 L CB 1.830 43.886 42.059 -0.005 0.000 1.236 4 L HN 0.422 nan 8.230 nan 0.000 0.410 5 V N 3.885 123.816 119.914 0.027 0.000 2.649 5 V HA 0.625 4.680 4.120 -0.108 0.000 0.292 5 V C -0.416 175.706 176.094 0.046 0.000 1.055 5 V CA -0.399 61.920 62.300 0.031 0.000 1.023 5 V CB 1.431 33.270 31.823 0.027 0.000 0.992 5 V HN 0.449 nan 8.190 nan 0.000 0.480 6 V N 5.105 125.048 119.914 0.047 0.000 2.334 6 V HA 0.497 4.552 4.120 -0.108 0.000 0.281 6 V C 0.397 176.522 176.094 0.052 0.000 1.016 6 V CA 0.166 62.502 62.300 0.062 0.000 0.832 6 V CB 0.938 32.804 31.823 0.072 0.000 0.999 6 V HN 1.187 nan 8.190 nan 0.000 0.439 7 T N 3.352 117.936 114.554 0.050 0.000 2.938 7 T HA 0.843 5.129 4.350 -0.108 0.000 0.285 7 T C 0.072 174.794 174.700 0.038 0.000 1.028 7 T CA 0.026 62.148 62.100 0.037 0.000 1.005 7 T CB 1.836 70.722 68.868 0.029 0.000 1.157 7 T HN 0.872 nan 8.240 nan 0.000 0.550 8 G N -0.067 108.747 108.800 0.024 0.000 2.519 8 G HA2 0.459 4.354 3.960 -0.108 0.000 0.307 8 G HA3 0.459 4.354 3.960 -0.108 0.000 0.307 8 G C 0.948 175.849 174.900 0.001 0.000 1.266 8 G CA 0.005 45.117 45.100 0.020 0.000 0.970 8 G HN 0.814 nan 8.290 nan 0.000 0.481 9 T N -1.946 112.610 114.554 0.004 0.000 2.977 9 T HA 0.365 4.650 4.350 -0.108 0.000 0.271 9 T C 1.203 175.836 174.700 -0.112 0.000 1.105 9 T CA 1.293 63.380 62.100 -0.022 0.000 1.116 9 T CB -0.075 68.820 68.868 0.045 0.000 0.878 9 T HN 1.466 nan 8.240 nan 0.000 0.509 10 G N -0.598 108.159 108.800 -0.072 0.000 2.500 10 G HA2 0.451 4.346 3.960 -0.108 0.000 0.299 10 G HA3 0.451 4.346 3.960 -0.108 0.000 0.299 10 G C -1.390 173.487 174.900 -0.037 0.000 1.242 10 G CA -0.227 44.817 45.100 -0.094 0.000 0.859 10 G HN 0.201 nan 8.290 nan 0.000 0.481 11 T N -0.879 113.656 114.554 -0.032 0.000 2.867 11 T HA 0.539 4.824 4.350 -0.108 0.000 0.282 11 T C 1.150 175.853 174.700 0.005 0.000 1.000 11 T CA 1.480 63.575 62.100 -0.009 0.000 1.042 11 T CB 0.580 69.441 68.868 -0.011 0.000 0.973 11 T HN 2.458 nan 8.240 nan 0.000 0.465 12 G N 2.706 111.516 108.800 0.016 0.000 2.137 12 G HA2 -0.206 3.690 3.960 -0.108 0.000 0.237 12 G HA3 -0.206 3.690 3.960 -0.108 0.000 0.237 12 G C 0.754 175.675 174.900 0.034 0.000 1.002 12 G CA 0.286 45.401 45.100 0.025 0.000 0.702 12 G HN 0.806 nan 8.290 nan 0.000 0.515 13 V N -0.024 119.912 119.914 0.036 0.000 3.608 13 V HA 0.481 4.536 4.120 -0.108 0.000 0.269 13 V C 2.010 178.138 176.094 0.056 0.000 1.245 13 V CA 2.115 64.442 62.300 0.046 0.000 1.138 13 V CB -0.112 31.735 31.823 0.040 0.000 0.841 13 V HN 2.143 nan 8.190 nan 0.000 0.451 14 G N 1.268 110.102 108.800 0.057 0.000 2.203 14 G HA2 -0.305 3.591 3.960 -0.108 0.000 0.231 14 G HA3 -0.305 3.591 3.960 -0.108 0.000 0.231 14 G C 0.767 175.716 174.900 0.082 0.000 1.058 14 G CA 0.640 45.782 45.100 0.070 0.000 0.781 14 G HN 0.636 nan 8.290 nan 0.000 0.496 15 K N -1.054 119.389 120.400 0.072 0.000 2.167 15 K HA 0.057 4.312 4.320 -0.108 0.000 0.203 15 K C 2.186 178.841 176.600 0.091 0.000 1.052 15 K CA 1.664 57.999 56.287 0.080 0.000 0.956 15 K CB -0.291 32.247 32.500 0.064 0.000 0.735 15 K HN 0.185 nan 8.250 nan 0.000 0.451 16 T N 1.112 115.714 114.554 0.079 0.000 2.684 16 T HA -0.111 4.174 4.350 -0.108 0.000 0.267 16 T C 1.886 176.654 174.700 0.112 0.000 1.036 16 T CA 1.614 63.761 62.100 0.078 0.000 1.148 16 T CB -0.243 68.659 68.868 0.056 0.000 0.863 16 T HN 0.043 nan 8.240 nan 0.000 0.436 17 V N 1.258 121.254 119.914 0.137 0.000 2.490 17 V HA -0.123 3.932 4.120 -0.108 0.000 0.250 17 V C 2.588 178.848 176.094 0.276 0.000 1.061 17 V CA 1.123 63.558 62.300 0.225 0.000 1.064 17 V CB -0.593 31.363 31.823 0.222 0.000 0.670 17 V HN 0.328 nan 8.190 nan 0.000 0.461 18 V N -1.363 118.673 119.914 0.203 0.000 2.453 18 V HA -0.244 3.811 4.120 -0.108 0.000 0.247 18 V C 2.483 178.721 176.094 0.240 0.000 1.048 18 V CA 1.985 64.423 62.300 0.230 0.000 1.049 18 V CB -0.631 31.305 31.823 0.187 0.000 0.672 18 V HN 0.635 nan 8.190 nan 0.000 0.457 19 C N 0.367 119.770 119.300 0.172 0.000 2.413 19 C HA -0.111 4.284 4.460 -0.108 0.000 0.277 19 C C 3.089 178.163 174.990 0.141 0.000 1.265 19 C CA 0.898 59.992 59.018 0.126 0.000 1.752 19 C CB -1.299 26.491 27.740 0.084 0.000 1.998 19 C HN 0.631 nan 8.230 nan 0.000 0.489 20 A N 0.387 123.323 122.820 0.194 0.000 1.898 20 A HA 0.093 4.348 4.320 -0.108 0.000 0.216 20 A C 2.358 180.197 177.584 0.424 0.000 1.181 20 A CA 2.026 54.198 52.037 0.226 0.000 0.620 20 A CB -0.868 18.211 19.000 0.132 0.000 0.819 20 A HN 0.560 nan 8.150 nan 0.000 0.442 21 A N -0.572 122.549 122.820 0.501 0.000 1.873 21 A HA -0.001 4.254 4.320 -0.108 0.000 0.215 21 A C 2.120 179.881 177.584 0.295 0.000 1.186 21 A CA 1.706 53.981 52.037 0.396 0.000 0.616 21 A CB -0.646 18.534 19.000 0.299 0.000 0.823 21 A HN 0.608 nan 8.150 nan 0.000 0.442 22 L N -0.075 121.235 121.223 0.144 0.000 2.046 22 L HA -0.066 4.209 4.340 -0.108 0.000 0.208 22 L C 2.670 179.458 176.870 -0.137 0.000 1.077 22 L CA 2.219 56.874 54.840 -0.308 0.000 0.747 22 L CB -0.922 40.965 42.059 -0.287 0.000 0.896 22 L HN 0.351 nan 8.230 nan 0.000 0.432 23 A N -1.834 120.985 122.820 -0.002 0.000 2.019 23 A HA -0.210 4.045 4.320 -0.108 0.000 0.219 23 A C 2.533 180.136 177.584 0.032 0.000 1.164 23 A CA 1.870 53.909 52.037 0.004 0.000 0.644 23 A CB -0.888 18.130 19.000 0.030 0.000 0.805 23 A HN 0.561 nan 8.150 nan 0.000 0.449 24 S N -0.473 115.291 115.700 0.107 0.000 2.362 24 S HA 0.092 4.497 4.470 -0.108 0.000 0.221 24 S C 2.194 176.841 174.600 0.078 0.000 1.032 24 S CA 1.286 59.566 58.200 0.132 0.000 0.973 24 S CB -0.471 62.892 63.200 0.272 0.000 0.849 24 S HN 0.802 nan 8.310 nan 0.000 0.465 25 A N 1.284 124.140 122.820 0.061 0.000 1.972 25 A HA 0.224 4.479 4.320 -0.108 0.000 0.219 25 A C 2.397 179.964 177.584 -0.028 0.000 1.169 25 A CA 1.819 53.878 52.037 0.037 0.000 0.635 25 A CB -1.212 17.824 19.000 0.060 0.000 0.810 25 A HN 0.777 nan 8.150 nan 0.000 0.446 26 A N -0.311 122.462 122.820 -0.080 0.000 1.897 26 A HA -0.071 4.184 4.320 -0.108 0.000 0.215 26 A C 2.230 179.783 177.584 -0.051 0.000 1.181 26 A CA 1.239 53.218 52.037 -0.097 0.000 0.620 26 A CB -0.393 18.525 19.000 -0.137 0.000 0.821 26 A HN 0.527 nan 8.150 nan 0.000 0.443 27 R N -0.384 120.102 120.500 -0.024 0.000 2.073 27 R HA -0.153 4.122 4.340 -0.108 0.000 0.234 27 R C 2.417 178.717 176.300 -0.000 0.000 1.134 27 R CA 1.719 57.814 56.100 -0.009 0.000 0.952 27 R CB -0.387 29.918 30.300 0.007 0.000 0.850 27 R HN 0.660 nan 8.270 nan 0.000 0.433 28 Q N -0.097 119.712 119.800 0.014 0.000 2.234 28 Q HA -0.096 4.179 4.340 -0.108 0.000 0.206 28 Q C 1.736 177.742 176.000 0.009 0.000 0.980 28 Q CA 1.368 57.182 55.803 0.020 0.000 0.869 28 Q CB -0.031 28.730 28.738 0.037 0.000 0.912 28 Q HN 0.339 nan 8.270 nan 0.000 0.436 29 A N 0.235 123.052 122.820 -0.004 0.000 2.259 29 A HA 0.280 4.535 4.320 -0.108 0.000 0.208 29 A C 1.300 178.872 177.584 -0.020 0.000 1.201 29 A CA 0.647 52.677 52.037 -0.013 0.000 0.824 29 A CB -0.420 18.563 19.000 -0.028 0.000 0.838 29 A HN 0.432 nan 8.150 nan 0.000 0.485 30 G N -0.529 108.261 108.800 -0.017 0.000 2.225 30 G HA2 -0.216 3.679 3.960 -0.108 0.000 0.264 30 G HA3 -0.216 3.679 3.960 -0.108 0.000 0.264 30 G C -0.072 174.811 174.900 -0.030 0.000 1.060 30 G CA 0.387 45.476 45.100 -0.019 0.000 0.833 30 G HN 0.501 nan 8.290 nan 0.000 0.498 31 I N -0.004 120.542 120.570 -0.039 0.000 2.412 31 I HA 0.284 4.389 4.170 -0.108 0.000 0.296 31 I C 0.173 176.265 176.117 -0.043 0.000 0.987 31 I CA -0.951 60.319 61.300 -0.051 0.000 1.180 31 I CB 1.425 39.379 38.000 -0.078 0.000 1.340 31 I HN 0.009 nan 8.210 nan 0.000 0.455 32 D N 4.842 125.218 120.400 -0.040 0.000 2.425 32 D HA 0.261 4.836 4.640 -0.108 0.000 0.247 32 D C -0.911 175.363 176.300 -0.042 0.000 1.147 32 D CA 0.341 54.321 54.000 -0.035 0.000 0.879 32 D CB 1.010 41.792 40.800 -0.031 0.000 1.179 32 D HN 0.074 nan 8.370 nan 0.000 0.456 33 V N 2.560 122.453 119.914 -0.035 0.000 2.577 33 V HA 0.727 4.783 4.120 -0.108 0.000 0.303 33 V C -0.074 176.004 176.094 -0.027 0.000 1.042 33 V CA -0.948 61.330 62.300 -0.037 0.000 0.872 33 V CB 1.486 33.288 31.823 -0.035 0.000 0.998 33 V HN 0.726 nan 8.190 nan 0.000 0.423 34 A N 4.276 127.080 122.820 -0.027 0.000 2.350 34 A HA 0.917 5.172 4.320 -0.108 0.000 0.324 34 A C -0.965 176.610 177.584 -0.015 0.000 1.118 34 A CA -0.607 51.419 52.037 -0.019 0.000 0.783 34 A CB 1.793 20.782 19.000 -0.018 0.000 1.236 34 A HN 0.685 nan 8.150 nan 0.000 0.457 35 V N 1.337 121.245 119.914 -0.010 0.000 2.448 35 V HA 0.412 4.467 4.120 -0.108 0.000 0.295 35 V C -0.404 175.689 176.094 -0.001 0.000 1.025 35 V CA -0.603 61.695 62.300 -0.003 0.000 0.859 35 V CB 1.183 33.007 31.823 0.002 0.000 0.988 35 V HN 1.019 nan 8.190 nan 0.000 0.431 36 C N 5.886 125.188 119.300 0.002 0.000 2.322 36 C HA 0.714 5.109 4.460 -0.108 0.000 0.324 36 C C -0.031 174.965 174.990 0.010 0.000 1.284 36 C CA -0.719 58.301 59.018 0.004 0.000 1.606 36 C CB 0.433 28.174 27.740 0.003 0.000 2.251 36 C HN 0.991 nan 8.230 nan 0.000 0.502 37 K N 7.185 127.592 120.400 0.011 0.000 2.592 37 K HA 0.395 4.650 4.320 -0.108 0.000 0.212 37 K C -1.968 174.644 176.600 0.019 0.000 1.013 37 K CA -1.243 55.055 56.287 0.018 0.000 1.034 37 K CB 1.225 33.736 32.500 0.019 0.000 1.292 37 K HN 0.429 nan 8.250 nan 0.000 0.521 38 P HA -0.120 nan 4.420 nan 0.000 0.217 38 P C -0.215 177.109 177.300 0.039 0.000 1.150 38 P CA 0.552 63.668 63.100 0.025 0.000 0.832 38 P CB 0.254 31.971 31.700 0.028 0.000 0.787 39 V N -0.147 119.800 119.914 0.055 0.000 2.638 39 V HA 0.484 4.540 4.120 -0.108 0.000 0.306 39 V C -0.452 175.695 176.094 0.089 0.000 1.052 39 V CA -0.595 61.762 62.300 0.095 0.000 0.885 39 V CB 1.831 33.727 31.823 0.123 0.000 0.999 39 V HN -0.031 nan 8.190 nan 0.000 0.424 40 Q N 3.145 123.011 119.800 0.109 0.000 2.331 40 Q HA 0.779 5.055 4.340 -0.108 0.000 0.272 40 Q C -0.597 175.487 176.000 0.140 0.000 1.062 40 Q CA -0.324 55.530 55.803 0.085 0.000 0.806 40 Q CB 2.531 31.293 28.738 0.040 0.000 1.312 40 Q HN 0.954 nan 8.270 nan 0.000 0.431 41 T N -0.637 113.984 114.554 0.112 0.000 2.883 41 T HA 0.783 5.068 4.350 -0.108 0.000 0.284 41 T C 0.659 175.400 174.700 0.067 0.000 1.041 41 T CA -0.381 61.793 62.100 0.124 0.000 1.007 41 T CB 1.361 70.285 68.868 0.093 0.000 1.220 41 T HN 1.560 nan 8.240 nan 0.000 0.552 42 G N 0.255 109.089 108.800 0.056 0.000 2.147 42 G HA2 -0.300 3.595 3.960 -0.108 0.000 0.244 42 G HA3 -0.300 3.595 3.960 -0.108 0.000 0.244 42 G C 0.759 175.673 174.900 0.024 0.000 1.005 42 G CA 1.121 46.239 45.100 0.029 0.000 0.713 42 G HN 1.584 nan 8.290 nan 0.000 0.515 43 T N -3.056 111.516 114.554 0.030 0.000 2.985 43 T HA 0.374 4.659 4.350 -0.108 0.000 0.266 43 T C 2.538 177.245 174.700 0.011 0.000 1.076 43 T CA 1.635 63.744 62.100 0.016 0.000 1.135 43 T CB -0.140 68.732 68.868 0.007 0.000 0.890 43 T HN 1.386 nan 8.240 nan 0.000 0.480 44 A N 3.086 125.915 122.820 0.015 0.000 1.940 44 A HA -0.137 4.118 4.320 -0.108 0.000 0.219 44 A C 2.519 180.108 177.584 0.008 0.000 1.176 44 A CA 1.897 53.942 52.037 0.012 0.000 0.631 44 A CB -0.682 18.328 19.000 0.016 0.000 0.814 44 A HN 0.796 nan 8.150 nan 0.000 0.446 45 R N -1.849 118.655 120.500 0.007 0.000 2.057 45 R HA 0.249 4.524 4.340 -0.108 0.000 0.229 45 R C 1.419 177.722 176.300 0.005 0.000 1.136 45 R CA 1.739 57.842 56.100 0.005 0.000 0.952 45 R CB -0.399 29.903 30.300 0.004 0.000 0.848 45 R HN 0.512 nan 8.270 nan 0.000 0.430 46 G N -0.273 108.530 108.800 0.005 0.000 4.511 46 G HA2 -0.056 3.840 3.960 -0.108 0.000 0.220 46 G HA3 -0.056 3.840 3.960 -0.108 0.000 0.220 46 G C -1.282 173.620 174.900 0.003 0.000 0.733 46 G CA -0.299 44.803 45.100 0.003 0.000 0.897 46 G HN 0.201 nan 8.290 nan 0.000 0.691 47 D N 1.978 122.382 120.400 0.007 0.000 2.368 47 D HA 0.430 5.005 4.640 -0.108 0.000 0.268 47 D C -0.735 175.568 176.300 0.006 0.000 1.298 47 D CA 0.726 54.732 54.000 0.009 0.000 0.938 47 D CB 1.235 42.044 40.800 0.016 0.000 1.101 47 D HN 0.123 nan 8.370 nan 0.000 0.509 48 D N 2.044 122.444 120.400 0.001 0.000 2.358 48 D HA 0.131 4.706 4.640 -0.108 0.000 0.253 48 D C -0.057 176.241 176.300 -0.002 0.000 1.288 48 D CA -0.537 53.461 54.000 -0.003 0.000 0.950 48 D CB 0.885 41.679 40.800 -0.009 0.000 1.197 48 D HN -0.003 nan 8.370 nan 0.000 0.550 49 D N 2.465 122.868 120.400 0.004 0.000 2.224 49 D HA -0.087 4.489 4.640 -0.108 0.000 0.205 49 D C 1.878 178.177 176.300 -0.001 0.000 0.965 49 D CA 0.325 54.329 54.000 0.007 0.000 0.852 49 D CB 0.492 41.303 40.800 0.018 0.000 0.947 49 D HN 0.332 nan 8.370 nan 0.000 0.494 50 L N 0.770 121.991 121.223 -0.004 0.000 2.072 50 L HA 0.038 4.313 4.340 -0.108 0.000 0.205 50 L C 2.364 179.223 176.870 -0.019 0.000 1.079 50 L CA 1.041 55.876 54.840 -0.009 0.000 0.752 50 L CB -1.370 40.684 42.059 -0.009 0.000 0.906 50 L HN -0.055 nan 8.230 nan 0.000 0.436 51 A N -0.773 122.035 122.820 -0.020 0.000 1.908 51 A HA -0.270 3.985 4.320 -0.108 0.000 0.218 51 A C 2.325 179.884 177.584 -0.041 0.000 1.181 51 A CA 1.835 53.855 52.037 -0.028 0.000 0.627 51 A CB -0.600 18.386 19.000 -0.023 0.000 0.818 51 A HN 0.486 nan 8.150 nan 0.000 0.445 52 E N -0.408 119.770 120.200 -0.038 0.000 2.070 52 E HA -0.169 4.116 4.350 -0.108 0.000 0.197 52 E C 1.878 178.424 176.600 -0.090 0.000 1.004 52 E CA 1.646 58.011 56.400 -0.057 0.000 0.805 52 E CB -0.161 29.519 29.700 -0.033 0.000 0.744 52 E HN 0.325 nan 8.360 nan 0.000 0.451 53 V N 0.278 120.157 119.914 -0.059 0.000 2.358 53 V HA -0.186 3.870 4.120 -0.108 0.000 0.246 53 V C 2.289 178.336 176.094 -0.080 0.000 1.047 53 V CA 1.856 64.119 62.300 -0.062 0.000 1.035 53 V CB -0.789 31.023 31.823 -0.017 0.000 0.658 53 V HN 0.513 nan 8.190 nan 0.000 0.452 54 G N -0.534 108.229 108.800 -0.061 0.000 2.421 54 G HA2 -0.301 3.595 3.960 -0.108 0.000 0.216 54 G HA3 -0.301 3.595 3.960 -0.108 0.000 0.216 54 G C 1.689 176.542 174.900 -0.078 0.000 1.171 54 G CA 0.973 46.039 45.100 -0.056 0.000 0.775 54 G HN 0.404 nan 8.290 nan 0.000 0.543 55 R N -0.245 120.200 120.500 -0.092 0.000 2.094 55 R HA -0.029 4.246 4.340 -0.108 0.000 0.239 55 R C 2.624 178.820 176.300 -0.174 0.000 1.137 55 R CA 1.598 57.633 56.100 -0.108 0.000 0.943 55 R CB -0.363 29.875 30.300 -0.103 0.000 0.850 55 R HN 0.407 nan 8.270 nan 0.000 0.433 56 L N -1.222 119.824 121.223 -0.294 0.000 2.095 56 L HA 0.029 4.304 4.340 -0.108 0.000 0.204 56 L C 2.198 178.810 176.870 -0.430 0.000 1.080 56 L CA 1.132 55.620 54.840 -0.587 0.000 0.759 56 L CB -0.149 41.227 42.059 -1.139 0.000 0.914 56 L HN 0.277 nan 8.230 nan 0.000 0.439 57 A N -0.878 121.807 122.820 -0.223 0.000 2.390 57 A HA 0.383 4.638 4.320 -0.108 0.000 0.232 57 A C 1.603 179.179 177.584 -0.014 0.000 1.233 57 A CA 0.495 52.511 52.037 -0.035 0.000 0.907 57 A CB -0.032 18.991 19.000 0.037 0.000 0.967 57 A HN 0.421 nan 8.150 nan 0.000 0.512 58 G N -0.155 108.618 108.800 -0.044 0.000 2.258 58 G HA2 -0.209 3.686 3.960 -0.108 0.000 0.274 58 G HA3 -0.209 3.686 3.960 -0.108 0.000 0.274 58 G C 0.324 175.214 174.900 -0.017 0.000 1.021 58 G CA 0.468 45.553 45.100 -0.025 0.000 0.798 58 G HN 0.699 nan 8.290 nan 0.000 0.507 59 V N -0.653 119.249 119.914 -0.019 0.000 2.924 59 V HA 0.470 4.526 4.120 -0.108 0.000 0.305 59 V C 1.489 177.573 176.094 -0.017 0.000 1.073 59 V CA 1.233 63.525 62.300 -0.014 0.000 1.098 59 V CB 1.556 33.373 31.823 -0.011 0.000 1.000 59 V HN 0.415 nan 8.190 nan 0.000 0.484 60 T N 0.705 115.250 114.554 -0.014 0.000 3.028 60 T HA 0.076 4.361 4.350 -0.108 0.000 0.250 60 T C 0.499 175.191 174.700 -0.014 0.000 0.979 60 T CA -0.076 62.016 62.100 -0.014 0.000 1.004 60 T CB 0.213 69.074 68.868 -0.012 0.000 1.120 60 T HN 0.600 nan 8.240 nan 0.000 0.482 61 Q N 2.306 122.098 119.800 -0.013 0.000 2.402 61 Q HA 0.363 4.638 4.340 -0.108 0.000 0.238 61 Q C -1.251 174.742 176.000 -0.012 0.000 1.126 61 Q CA 0.089 55.884 55.803 -0.013 0.000 0.904 61 Q CB 0.501 29.231 28.738 -0.014 0.000 1.357 61 Q HN 0.181 nan 8.270 nan 0.000 0.491 62 L N 2.201 123.417 121.223 -0.012 0.000 2.427 62 L HA 0.580 4.855 4.340 -0.108 0.000 0.264 62 L C -0.810 176.054 176.870 -0.010 0.000 0.989 62 L CA -0.651 54.183 54.840 -0.011 0.000 0.865 62 L CB 1.504 43.555 42.059 -0.013 0.000 1.209 62 L HN 0.506 nan 8.230 nan 0.000 0.430 63 A N 2.232 125.048 122.820 -0.007 0.000 2.331 63 A HA 0.985 5.240 4.320 -0.108 0.000 0.320 63 A C 0.016 177.597 177.584 -0.004 0.000 1.138 63 A CA 0.068 52.101 52.037 -0.007 0.000 0.790 63 A CB 1.444 20.441 19.000 -0.006 0.000 1.206 63 A HN 0.732 nan 8.150 nan 0.000 0.470 64 G N -0.244 108.552 108.800 -0.007 0.000 2.682 64 G HA2 0.529 4.424 3.960 -0.108 0.000 0.290 64 G HA3 0.529 4.424 3.960 -0.108 0.000 0.290 64 G C -0.698 174.196 174.900 -0.010 0.000 1.425 64 G CA -0.372 44.725 45.100 -0.005 0.000 0.807 64 G HN 0.471 nan 8.290 nan 0.000 0.482 65 L N -0.348 120.869 121.223 -0.009 0.000 2.730 65 L HA 0.651 4.926 4.340 -0.108 0.000 0.236 65 L C 1.138 177.984 176.870 -0.040 0.000 1.061 65 L CA 0.779 55.610 54.840 -0.014 0.000 0.898 65 L CB 0.117 42.179 42.059 0.006 0.000 1.270 65 L HN 0.899 nan 8.230 nan 0.000 0.500 66 A N 0.132 122.923 122.820 -0.049 0.000 2.574 66 A HA 0.825 5.080 4.320 -0.108 0.000 0.297 66 A C -1.012 176.469 177.584 -0.172 0.000 1.062 66 A CA -0.583 51.365 52.037 -0.148 0.000 0.686 66 A CB 1.459 20.404 19.000 -0.091 0.000 1.285 66 A HN 0.104 nan 8.150 nan 0.000 0.403 67 R N 0.990 121.280 120.500 -0.350 0.000 2.533 67 R HA 0.554 4.829 4.340 -0.108 0.000 0.288 67 R C -2.058 174.005 176.300 -0.396 0.000 1.039 67 R CA -0.506 55.458 56.100 -0.227 0.000 0.909 67 R CB 1.629 31.859 30.300 -0.116 0.000 1.195 67 R HN 0.643 nan 8.270 nan 0.000 0.438 68 Y N 1.910 122.216 120.300 0.010 0.000 2.393 68 Y HA 0.318 4.803 4.550 -0.109 0.000 0.341 68 Y C -1.531 174.374 175.900 0.009 0.000 0.988 68 Y CA -2.401 55.709 58.100 0.016 0.000 1.078 68 Y CB 1.732 40.204 38.460 0.019 0.000 1.203 68 Y HN 0.415 nan 8.280 nan 0.000 0.453 69 P HA -0.097 nan 4.420 nan 0.000 0.220 69 P C -0.093 177.239 177.300 0.053 0.000 1.152 69 P CA 1.011 64.157 63.100 0.077 0.000 0.812 69 P CB 0.470 32.210 31.700 0.068 0.000 0.792 70 Q N 0.901 120.729 119.800 0.048 0.000 2.337 70 Q HA 0.119 4.395 4.340 -0.108 0.000 0.270 70 Q C -2.043 173.943 176.000 -0.024 0.000 1.002 70 Q CA -1.345 54.428 55.803 -0.049 0.000 0.888 70 Q CB -0.031 28.601 28.738 -0.177 0.000 1.222 70 Q HN 0.185 nan 8.270 nan 0.000 0.400 71 P HA 0.139 nan 4.420 nan 0.000 0.225 71 P C -0.644 176.633 177.300 -0.038 0.000 1.830 71 P CA 0.299 63.385 63.100 -0.023 0.000 1.051 71 P CB -0.104 31.584 31.700 -0.020 0.000 1.929 72 M N -0.963 118.610 119.600 -0.044 0.000 2.745 72 M HA 0.795 5.210 4.480 -0.108 0.000 0.290 72 M C -0.292 175.980 176.300 -0.046 0.000 1.262 72 M CA -1.643 53.626 55.300 -0.051 0.000 0.795 72 M CB 1.133 33.691 32.600 -0.071 0.000 1.758 72 M HN -0.123 nan 8.290 nan 0.000 0.461 73 A N 0.870 123.661 122.820 -0.049 0.000 2.565 73 A HA 0.288 4.543 4.320 -0.108 0.000 0.237 73 A C -1.843 175.686 177.584 -0.092 0.000 1.053 73 A CA -0.786 51.220 52.037 -0.053 0.000 0.755 73 A CB -0.925 18.048 19.000 -0.047 0.000 0.980 73 A HN 0.687 nan 8.150 nan 0.000 0.506 74 P HA -0.280 nan 4.420 nan 0.000 0.218 74 P C 1.621 178.759 177.300 -0.269 0.000 1.154 74 P CA 2.693 65.682 63.100 -0.185 0.000 0.872 74 P CB 0.107 31.760 31.700 -0.078 0.000 0.790 75 A N -0.890 121.838 122.820 -0.153 0.000 1.969 75 A HA -0.032 4.223 4.320 -0.108 0.000 0.218 75 A C 2.244 179.748 177.584 -0.133 0.000 1.169 75 A CA 1.964 53.922 52.037 -0.132 0.000 0.635 75 A CB -1.332 17.625 19.000 -0.072 0.000 0.810 75 A HN 0.231 nan 8.150 nan 0.000 0.445 76 A N -0.398 122.352 122.820 -0.117 0.000 1.887 76 A HA 0.388 4.643 4.320 -0.108 0.000 0.212 76 A C 2.478 180.012 177.584 -0.083 0.000 1.198 76 A CA 1.415 53.407 52.037 -0.074 0.000 0.628 76 A CB -1.037 17.933 19.000 -0.051 0.000 0.847 76 A HN 0.971 nan 8.150 nan 0.000 0.449 77 A N 0.337 123.064 122.820 -0.155 0.000 1.917 77 A HA 0.019 4.274 4.320 -0.108 0.000 0.219 77 A C 2.488 179.920 177.584 -0.254 0.000 1.182 77 A CA 2.520 54.455 52.037 -0.170 0.000 0.633 77 A CB -1.091 17.787 19.000 -0.203 0.000 0.819 77 A HN 1.068 nan 8.150 nan 0.000 0.448 78 A N -0.802 121.698 122.820 -0.533 0.000 1.858 78 A HA -0.187 4.068 4.320 -0.108 0.000 0.216 78 A C 2.099 179.634 177.584 -0.081 0.000 1.190 78 A CA 1.825 53.604 52.037 -0.430 0.000 0.617 78 A CB -0.555 18.193 19.000 -0.421 0.000 0.827 78 A HN 0.525 nan 8.150 nan 0.000 0.443 79 E N -0.401 119.760 120.200 -0.065 0.000 2.118 79 E HA -0.278 4.007 4.350 -0.108 0.000 0.195 79 E C 1.749 178.366 176.600 0.028 0.000 0.992 79 E CA 1.810 58.204 56.400 -0.010 0.000 0.804 79 E CB -0.390 29.302 29.700 -0.013 0.000 0.741 79 E HN 0.839 nan 8.360 nan 0.000 0.458 80 H N -0.552 118.498 119.070 -0.033 0.000 2.457 80 H HA 0.050 4.542 4.556 -0.108 0.000 0.294 80 H C 1.616 176.958 175.328 0.022 0.000 1.064 80 H CA 1.691 57.735 56.048 -0.006 0.000 1.330 80 H CB 0.123 29.881 29.762 -0.007 0.000 1.395 80 H HN 0.195 nan 8.280 nan 0.000 0.541 81 A N -0.712 122.188 122.820 0.133 0.000 2.095 81 A HA 0.295 4.551 4.320 -0.108 0.000 0.212 81 A C 2.015 179.637 177.584 0.064 0.000 1.162 81 A CA 0.735 52.854 52.037 0.135 0.000 0.753 81 A CB -0.475 18.694 19.000 0.282 0.000 0.840 81 A HN 0.693 nan 8.150 nan 0.000 0.468 82 G N -1.557 107.267 108.800 0.040 0.000 2.143 82 G HA2 -0.248 3.647 3.960 -0.108 0.000 0.248 82 G HA3 -0.248 3.647 3.960 -0.108 0.000 0.248 82 G C 0.035 174.967 174.900 0.054 0.000 0.991 82 G CA 0.609 45.724 45.100 0.024 0.000 0.689 82 G HN 0.427 nan 8.290 nan 0.000 0.522 83 M N 0.718 120.381 119.600 0.106 0.000 2.093 83 M HA 0.638 5.053 4.480 -0.108 0.000 0.297 83 M C 0.645 177.046 176.300 0.169 0.000 0.938 83 M CA -0.162 55.220 55.300 0.137 0.000 0.920 83 M CB 1.941 34.641 32.600 0.167 0.000 1.517 83 M HN 0.494 nan 8.290 nan 0.000 0.427 84 A N 3.821 126.703 122.820 0.104 0.000 2.552 84 A HA 0.324 4.579 4.320 -0.108 0.000 0.241 84 A C -0.081 177.591 177.584 0.148 0.000 1.103 84 A CA 0.114 52.202 52.037 0.084 0.000 0.789 84 A CB 0.226 19.259 19.000 0.054 0.000 1.050 84 A HN 0.866 nan 8.150 nan 0.000 0.515 85 L N 0.709 121.989 121.223 0.095 0.000 2.439 85 L HA 0.329 4.605 4.340 -0.108 0.000 0.259 85 L C -1.766 175.166 176.870 0.103 0.000 1.129 85 L CA -1.892 53.027 54.840 0.131 0.000 0.803 85 L CB 0.432 42.521 42.059 0.049 0.000 1.161 85 L HN 0.478 nan 8.230 nan 0.000 0.462 86 P HA 0.054 nan 4.420 nan 0.000 0.271 86 P C -1.007 176.319 177.300 0.044 0.000 1.238 86 P CA -0.282 62.856 63.100 0.062 0.000 0.794 86 P CB 0.416 32.151 31.700 0.057 0.000 0.959 87 A N 1.115 123.953 122.820 0.031 0.000 2.279 87 A HA 0.302 4.558 4.320 -0.108 0.000 0.303 87 A C 1.636 179.232 177.584 0.020 0.000 1.108 87 A CA -0.507 51.543 52.037 0.022 0.000 0.830 87 A CB 0.231 19.241 19.000 0.017 0.000 1.106 87 A HN 0.600 nan 8.150 nan 0.000 0.493 88 R N 0.189 120.699 120.500 0.016 0.000 2.083 88 R HA -0.185 4.090 4.340 -0.108 0.000 0.237 88 R C 1.311 177.618 176.300 0.012 0.000 1.137 88 R CA 2.370 58.479 56.100 0.014 0.000 0.951 88 R CB -0.294 30.012 30.300 0.011 0.000 0.851 88 R HN 0.937 nan 8.270 nan 0.000 0.434 89 D N -0.380 120.026 120.400 0.010 0.000 2.178 89 D HA -0.230 4.345 4.640 -0.108 0.000 0.202 89 D C 1.733 178.038 176.300 0.008 0.000 0.974 89 D CA 0.858 54.863 54.000 0.008 0.000 0.841 89 D CB -0.482 40.322 40.800 0.007 0.000 0.953 89 D HN 0.411 nan 8.370 nan 0.000 0.478 90 Q N 0.361 120.167 119.800 0.010 0.000 2.096 90 Q HA -0.120 4.155 4.340 -0.108 0.000 0.204 90 Q C 2.544 178.551 176.000 0.010 0.000 0.982 90 Q CA 1.121 56.930 55.803 0.010 0.000 0.850 90 Q CB -0.006 28.741 28.738 0.014 0.000 0.901 90 Q HN 0.370 nan 8.270 nan 0.000 0.422 91 I N -0.092 120.486 120.570 0.013 0.000 2.202 91 I HA -0.223 3.882 4.170 -0.108 0.000 0.242 91 I C 2.415 178.538 176.117 0.010 0.000 1.091 91 I CA 1.056 62.365 61.300 0.014 0.000 1.368 91 I CB -0.387 37.624 38.000 0.018 0.000 1.058 91 I HN 0.226 nan 8.210 nan 0.000 0.410 92 V N -0.437 119.482 119.914 0.009 0.000 2.427 92 V HA -0.181 3.874 4.120 -0.108 0.000 0.248 92 V C 2.429 178.526 176.094 0.004 0.000 1.051 92 V CA 1.343 63.647 62.300 0.006 0.000 1.048 92 V CB -0.771 31.056 31.823 0.006 0.000 0.666 92 V HN 0.311 nan 8.190 nan 0.000 0.456 93 R N -0.150 120.353 120.500 0.004 0.000 2.092 93 R HA 0.022 4.297 4.340 -0.108 0.000 0.231 93 R C 2.294 178.594 176.300 0.001 0.000 1.119 93 R CA 1.648 57.749 56.100 0.002 0.000 0.970 93 R CB -0.628 29.673 30.300 0.002 0.000 0.864 93 R HN 0.552 nan 8.270 nan 0.000 0.440 94 L N 1.248 122.472 121.223 0.002 0.000 1.989 94 L HA -0.172 4.103 4.340 -0.108 0.000 0.211 94 L C 2.015 178.885 176.870 -0.001 0.000 1.071 94 L CA 1.762 56.602 54.840 0.000 0.000 0.749 94 L CB -0.301 41.759 42.059 0.002 0.000 0.890 94 L HN 0.101 nan 8.230 nan 0.000 0.431 95 I N -0.353 120.217 120.570 0.001 0.000 2.208 95 I HA -0.313 3.792 4.170 -0.108 0.000 0.245 95 I C 2.581 178.696 176.117 -0.004 0.000 1.097 95 I CA 1.288 62.587 61.300 -0.001 0.000 1.363 95 I CB -0.622 37.379 38.000 0.002 0.000 1.051 95 I HN 0.410 nan 8.210 nan 0.000 0.413 96 A N 0.148 122.966 122.820 -0.003 0.000 1.898 96 A HA -0.215 4.040 4.320 -0.108 0.000 0.216 96 A C 1.959 179.540 177.584 -0.006 0.000 1.181 96 A CA 1.798 53.832 52.037 -0.005 0.000 0.620 96 A CB -0.534 18.464 19.000 -0.003 0.000 0.819 96 A HN 0.323 nan 8.150 nan 0.000 0.442 97 D N 0.100 120.497 120.400 -0.005 0.000 2.221 97 D HA -0.101 4.474 4.640 -0.108 0.000 0.204 97 D C 1.671 177.966 176.300 -0.008 0.000 0.982 97 D CA 0.807 54.803 54.000 -0.007 0.000 0.857 97 D CB -0.241 40.556 40.800 -0.005 0.000 0.934 97 D HN 0.467 nan 8.370 nan 0.000 0.475 98 L N 0.300 121.518 121.223 -0.009 0.000 2.465 98 L HA -0.051 4.224 4.340 -0.108 0.000 0.224 98 L C 0.255 177.116 176.870 -0.014 0.000 1.145 98 L CA 0.215 55.048 54.840 -0.011 0.000 0.834 98 L CB -0.157 41.895 42.059 -0.011 0.000 0.944 98 L HN -0.209 nan 8.230 nan 0.000 0.451 99 D N 0.960 121.352 120.400 -0.014 0.000 2.348 99 D HA 0.195 4.770 4.640 -0.108 0.000 0.253 99 D C -0.021 176.268 176.300 -0.018 0.000 1.161 99 D CA 0.285 54.275 54.000 -0.017 0.000 0.876 99 D CB 0.590 41.380 40.800 -0.016 0.000 1.160 99 D HN -0.079 nan 8.370 nan 0.000 0.459 100 R N 3.601 124.088 120.500 -0.021 0.000 2.628 100 R HA 0.365 4.640 4.340 -0.108 0.000 0.288 100 R C -2.591 173.694 176.300 -0.024 0.000 0.980 100 R CA -2.037 54.050 56.100 -0.021 0.000 0.891 100 R CB 1.415 31.703 30.300 -0.020 0.000 1.188 100 R HN 0.318 nan 8.270 nan 0.000 0.450 101 P HA -0.128 nan 4.420 nan 0.000 0.259 101 P C 0.733 178.016 177.300 -0.028 0.000 1.155 101 P CA 1.188 64.273 63.100 -0.024 0.000 0.759 101 P CB 0.174 31.862 31.700 -0.020 0.000 0.753 102 G N 2.008 110.788 108.800 -0.034 0.000 2.179 102 G HA2 -0.306 3.589 3.960 -0.108 0.000 0.257 102 G HA3 -0.306 3.589 3.960 -0.108 0.000 0.257 102 G C 0.178 175.051 174.900 -0.045 0.000 1.010 102 G CA 0.366 45.442 45.100 -0.040 0.000 0.736 102 G HN 0.806 nan 8.290 nan 0.000 0.513 103 R N -0.251 120.222 120.500 -0.045 0.000 2.514 103 R HA 0.690 4.965 4.340 -0.108 0.000 0.301 103 R C -0.091 176.174 176.300 -0.059 0.000 0.962 103 R CA -1.048 55.024 56.100 -0.047 0.000 0.882 103 R CB 0.766 31.044 30.300 -0.036 0.000 1.143 103 R HN 0.143 nan 8.270 nan 0.000 0.452 104 L N 4.714 125.895 121.223 -0.069 0.000 2.264 104 L HA 0.413 4.688 4.340 -0.108 0.000 0.289 104 L C -1.092 175.741 176.870 -0.061 0.000 1.044 104 L CA -0.044 54.746 54.840 -0.083 0.000 0.807 104 L CB 1.614 43.603 42.059 -0.116 0.000 1.192 104 L HN 0.807 nan 8.230 nan 0.000 0.425 105 T N 6.573 121.097 114.554 -0.051 0.000 2.756 105 T HA 0.461 4.746 4.350 -0.108 0.000 0.290 105 T C 0.088 174.771 174.700 -0.028 0.000 0.985 105 T CA -0.363 61.717 62.100 -0.034 0.000 0.955 105 T CB 1.003 69.856 68.868 -0.025 0.000 0.930 105 T HN 0.420 nan 8.240 nan 0.000 0.451 106 L N 3.421 124.632 121.223 -0.021 0.000 2.289 106 L HA 0.621 4.897 4.340 -0.108 0.000 0.285 106 L C -0.367 176.505 176.870 0.004 0.000 1.049 106 L CA -1.062 53.774 54.840 -0.006 0.000 0.804 106 L CB 1.321 43.379 42.059 -0.001 0.000 1.195 106 L HN 0.312 nan 8.230 nan 0.000 0.428 107 V N 2.591 122.512 119.914 0.012 0.000 2.350 107 V HA 0.234 4.289 4.120 -0.108 0.000 0.285 107 V C 0.002 176.110 176.094 0.024 0.000 1.014 107 V CA -0.616 61.694 62.300 0.016 0.000 0.831 107 V CB 1.459 33.290 31.823 0.014 0.000 1.000 107 V HN 0.726 nan 8.190 nan 0.000 0.433 108 E N 3.350 123.565 120.200 0.026 0.000 2.167 108 E HA 0.538 4.823 4.350 -0.108 0.000 0.284 108 E C 0.500 177.118 176.600 0.030 0.000 1.016 108 E CA -0.244 56.175 56.400 0.032 0.000 0.817 108 E CB 1.396 31.117 29.700 0.035 0.000 1.080 108 E HN 0.823 nan 8.360 nan 0.000 0.397 109 G N 2.384 111.202 108.800 0.030 0.000 2.588 109 G HA2 0.488 4.384 3.960 -0.108 0.000 0.281 109 G HA3 0.488 4.384 3.960 -0.108 0.000 0.281 109 G C -0.829 174.087 174.900 0.027 0.000 1.236 109 G CA -0.316 44.800 45.100 0.026 0.000 0.969 109 G HN 0.600 nan 8.290 nan 0.000 0.504 110 A N -0.400 122.435 122.820 0.025 0.000 2.249 110 A HA 0.728 4.984 4.320 -0.108 0.000 0.314 110 A C 1.063 178.655 177.584 0.013 0.000 1.290 110 A CA 0.729 52.780 52.037 0.024 0.000 0.893 110 A CB -0.120 18.897 19.000 0.029 0.000 1.165 110 A HN 2.545 nan 8.150 nan 0.000 0.530 111 G N 2.248 111.055 108.800 0.011 0.000 2.566 111 G HA2 0.139 4.034 3.960 -0.108 0.000 0.280 111 G HA3 0.139 4.034 3.960 -0.108 0.000 0.280 111 G C 0.778 175.676 174.900 -0.003 0.000 1.225 111 G CA 0.264 45.364 45.100 0.000 0.000 0.966 111 G HN 1.941 nan 8.290 nan 0.000 0.560 112 G N -1.627 107.162 108.800 -0.018 0.000 2.588 112 G HA2 0.577 4.472 3.960 -0.108 0.000 0.281 112 G HA3 0.577 4.472 3.960 -0.108 0.000 0.281 112 G C 1.165 176.058 174.900 -0.011 0.000 1.236 112 G CA 0.346 45.432 45.100 -0.023 0.000 0.969 112 G HN 1.460 nan 8.290 nan 0.000 0.504 113 L N -0.828 120.389 121.223 -0.009 0.000 2.191 113 L HA 0.144 4.420 4.340 -0.108 0.000 0.212 113 L C 2.013 178.882 176.870 -0.000 0.000 1.103 113 L CA 1.510 56.351 54.840 0.001 0.000 0.769 113 L CB -0.133 41.929 42.059 0.005 0.000 0.908 113 L HN 0.438 nan 8.230 nan 0.000 0.438 114 L N -1.266 119.953 121.223 -0.007 0.000 2.766 114 L HA 0.208 4.483 4.340 -0.108 0.000 0.242 114 L C 0.337 177.202 176.870 -0.008 0.000 1.136 114 L CA -0.584 54.253 54.840 -0.006 0.000 0.933 114 L CB 0.396 42.452 42.059 -0.006 0.000 1.241 114 L HN -0.188 nan 8.230 nan 0.000 0.522 115 V N 1.676 121.583 119.914 -0.011 0.000 2.644 115 V HA -0.161 3.894 4.120 -0.108 0.000 0.305 115 V C 0.904 176.993 176.094 -0.008 0.000 1.053 115 V CA 0.378 62.671 62.300 -0.012 0.000 1.186 115 V CB 0.467 32.283 31.823 -0.011 0.000 0.895 115 V HN 0.350 nan 8.190 nan 0.000 0.490 116 E N 4.366 124.558 120.200 -0.012 0.000 2.299 116 E HA 0.120 4.405 4.350 -0.108 0.000 0.272 116 E C 0.399 176.994 176.600 -0.009 0.000 1.043 116 E CA -0.247 56.147 56.400 -0.011 0.000 0.895 116 E CB 0.526 30.216 29.700 -0.017 0.000 1.011 116 E HN 0.661 nan 8.360 nan 0.000 0.432 117 L N 3.178 124.403 121.223 0.003 0.000 2.500 117 L HA 0.357 4.632 4.340 -0.108 0.000 0.219 117 L C 0.682 177.566 176.870 0.022 0.000 1.057 117 L CA 0.113 54.962 54.840 0.015 0.000 0.854 117 L CB 0.356 42.428 42.059 0.021 0.000 1.078 117 L HN 0.473 nan 8.230 nan 0.000 0.480 118 A N -0.164 122.665 122.820 0.015 0.000 2.454 118 A HA 0.498 4.753 4.320 -0.108 0.000 0.302 118 A C -0.680 176.911 177.584 0.011 0.000 1.079 118 A CA -0.605 51.444 52.037 0.019 0.000 0.731 118 A CB 1.035 20.047 19.000 0.020 0.000 1.299 118 A HN 0.054 nan 8.150 nan 0.000 0.413 119 E N 1.799 122.008 120.200 0.014 0.000 2.366 119 E HA 0.282 4.567 4.350 -0.108 0.000 0.266 119 E C -2.377 174.229 176.600 0.009 0.000 1.015 119 E CA -1.016 55.391 56.400 0.010 0.000 0.906 119 E CB 0.388 30.097 29.700 0.014 0.000 0.979 119 E HN 0.312 nan 8.360 nan 0.000 0.443 120 P HA 0.227 nan 4.420 nan 0.000 0.295 120 P C 0.278 177.578 177.300 0.001 0.000 1.404 120 P CA -0.464 62.637 63.100 0.003 0.000 0.939 120 P CB 1.204 32.906 31.700 0.003 0.000 1.033 121 G N 2.396 111.196 108.800 -0.001 0.000 2.198 121 G HA2 -0.195 3.700 3.960 -0.108 0.000 0.260 121 G HA3 -0.195 3.700 3.960 -0.108 0.000 0.260 121 G C 0.023 174.923 174.900 0.000 0.000 1.025 121 G CA 0.165 45.264 45.100 -0.002 0.000 0.769 121 G HN 0.721 nan 8.290 nan 0.000 0.507 122 V N -0.186 119.730 119.914 0.003 0.000 2.567 122 V HA 0.918 4.974 4.120 -0.108 0.000 0.289 122 V C 0.540 176.637 176.094 0.006 0.000 1.049 122 V CA 0.629 62.932 62.300 0.005 0.000 0.969 122 V CB 1.557 33.385 31.823 0.008 0.000 0.995 122 V HN 1.165 nan 8.190 nan 0.000 0.471 123 T N 2.830 117.388 114.554 0.006 0.000 2.927 123 T HA 0.476 4.761 4.350 -0.108 0.000 0.286 123 T C 0.738 175.444 174.700 0.010 0.000 1.040 123 T CA -0.159 61.945 62.100 0.007 0.000 1.010 123 T CB 1.382 70.252 68.868 0.005 0.000 1.177 123 T HN 0.793 nan 8.240 nan 0.000 0.546 124 L N 0.370 121.600 121.223 0.011 0.000 2.191 124 L HA 0.098 4.373 4.340 -0.108 0.000 0.212 124 L C 2.783 179.662 176.870 0.014 0.000 1.103 124 L CA 1.577 56.426 54.840 0.014 0.000 0.769 124 L CB -0.774 41.295 42.059 0.016 0.000 0.908 124 L HN 0.796 nan 8.230 nan 0.000 0.438 125 R N -0.622 119.885 120.500 0.012 0.000 2.075 125 R HA -0.143 4.132 4.340 -0.108 0.000 0.232 125 R C 1.697 178.004 176.300 0.011 0.000 1.126 125 R CA 1.695 57.803 56.100 0.013 0.000 0.963 125 R CB -0.396 29.911 30.300 0.011 0.000 0.858 125 R HN 0.403 nan 8.270 nan 0.000 0.435 126 D N 0.442 120.848 120.400 0.010 0.000 2.104 126 D HA -0.140 4.435 4.640 -0.108 0.000 0.194 126 D C 2.048 178.354 176.300 0.010 0.000 0.994 126 D CA 1.407 55.412 54.000 0.009 0.000 0.830 126 D CB -0.256 40.549 40.800 0.008 0.000 0.959 126 D HN 0.099 nan 8.370 nan 0.000 0.452 127 V N 1.913 121.834 119.914 0.011 0.000 2.282 127 V HA -0.294 3.761 4.120 -0.108 0.000 0.249 127 V C 2.653 178.753 176.094 0.010 0.000 1.057 127 V CA 2.005 64.312 62.300 0.011 0.000 1.032 127 V CB -0.958 30.873 31.823 0.012 0.000 0.645 127 V HN 0.191 nan 8.190 nan 0.000 0.447 128 A N -0.274 122.553 122.820 0.012 0.000 1.883 128 A HA -0.199 4.057 4.320 -0.108 0.000 0.217 128 A C 2.419 180.009 177.584 0.011 0.000 1.186 128 A CA 2.339 54.384 52.037 0.013 0.000 0.624 128 A CB -0.829 18.181 19.000 0.017 0.000 0.822 128 A HN 0.340 nan 8.150 nan 0.000 0.444 129 V N 0.682 120.602 119.914 0.010 0.000 2.287 129 V HA -0.269 3.786 4.120 -0.108 0.000 0.248 129 V C 2.145 178.243 176.094 0.007 0.000 1.053 129 V CA 2.416 64.721 62.300 0.009 0.000 1.027 129 V CB -0.870 30.958 31.823 0.009 0.000 0.646 129 V HN 0.518 nan 8.190 nan 0.000 0.447 130 D N 0.102 120.506 120.400 0.007 0.000 2.218 130 D HA -0.105 4.470 4.640 -0.108 0.000 0.204 130 D C 1.699 178.002 176.300 0.004 0.000 0.976 130 D CA 1.687 55.690 54.000 0.005 0.000 0.853 130 D CB -0.070 40.734 40.800 0.006 0.000 0.939 130 D HN 0.572 nan 8.370 nan 0.000 0.481 131 V N -3.873 116.044 119.914 0.004 0.000 3.528 131 V HA 0.631 4.687 4.120 -0.108 0.000 0.294 131 V C 0.857 176.951 176.094 0.001 0.000 1.404 131 V CA 0.179 62.480 62.300 0.002 0.000 1.065 131 V CB -0.207 31.617 31.823 0.001 0.000 0.904 131 V HN 0.081 nan 8.190 nan 0.000 0.435 132 A N -0.067 122.756 122.820 0.004 0.000 2.739 132 A HA 0.067 4.322 4.320 -0.108 0.000 0.296 132 A C 0.640 178.226 177.584 0.005 0.000 1.488 132 A CA 0.759 52.798 52.037 0.004 0.000 0.746 132 A CB -1.929 17.072 19.000 0.002 0.000 1.047 132 A HN 2.274 nan 8.150 nan 0.000 0.477 133 A N -0.385 122.439 122.820 0.007 0.000 2.303 133 A HA 0.895 5.150 4.320 -0.108 0.000 0.317 133 A C 0.702 178.296 177.584 0.018 0.000 1.149 133 A CA 0.378 52.420 52.037 0.009 0.000 0.822 133 A CB 0.710 19.716 19.000 0.010 0.000 1.131 133 A HN 2.294 nan 8.150 nan 0.000 0.493 134 A N 0.682 123.516 122.820 0.023 0.000 2.287 134 A HA 0.703 4.958 4.320 -0.108 0.000 0.273 134 A C 0.424 178.036 177.584 0.047 0.000 1.091 134 A CA 0.170 52.231 52.037 0.039 0.000 0.817 134 A CB 0.380 19.413 19.000 0.054 0.000 1.069 134 A HN 2.146 nan 8.150 nan 0.000 0.492 135 A N 0.503 123.357 122.820 0.056 0.000 2.318 135 A HA 0.622 4.877 4.320 -0.108 0.000 0.324 135 A C -0.817 176.817 177.584 0.083 0.000 1.170 135 A CA -0.430 51.643 52.037 0.060 0.000 0.810 135 A CB 0.701 19.728 19.000 0.046 0.000 1.198 135 A HN 1.154 nan 8.150 nan 0.000 0.484 136 L N 3.310 124.592 121.223 0.098 0.000 2.295 136 L HA 0.621 4.896 4.340 -0.108 0.000 0.285 136 L C -0.733 176.188 176.870 0.086 0.000 1.035 136 L CA -0.155 54.757 54.840 0.119 0.000 0.806 136 L CB 1.759 43.924 42.059 0.178 0.000 1.214 136 L HN 0.420 nan 8.230 nan 0.000 0.426 137 V N 5.942 125.896 119.914 0.066 0.000 2.347 137 V HA 0.373 4.428 4.120 -0.108 0.000 0.280 137 V C -0.164 175.958 176.094 0.048 0.000 1.021 137 V CA -0.766 61.564 62.300 0.049 0.000 0.847 137 V CB 1.474 33.319 31.823 0.035 0.000 0.990 137 V HN 0.495 nan 8.190 nan 0.000 0.444 138 V N 6.562 126.507 119.914 0.053 0.000 2.432 138 V HA 0.501 4.556 4.120 -0.108 0.000 0.275 138 V C 0.205 176.325 176.094 0.044 0.000 1.043 138 V CA -0.182 62.150 62.300 0.053 0.000 0.925 138 V CB 1.454 33.317 31.823 0.066 0.000 0.985 138 V HN 0.769 nan 8.190 nan 0.000 0.466 139 V N 2.210 122.147 119.914 0.040 0.000 3.126 139 V HA 0.909 4.964 4.120 -0.108 0.000 0.314 139 V C 0.066 176.197 176.094 0.061 0.000 1.138 139 V CA -0.294 62.035 62.300 0.049 0.000 1.034 139 V CB 2.165 34.011 31.823 0.038 0.000 1.075 139 V HN 0.873 nan 8.190 nan 0.000 0.442 140 T N -0.593 114.008 114.554 0.077 0.000 2.897 140 T HA 0.755 5.040 4.350 -0.108 0.000 0.278 140 T C 0.735 175.498 174.700 0.104 0.000 0.981 140 T CA -0.114 62.040 62.100 0.089 0.000 0.973 140 T CB 1.590 70.509 68.868 0.085 0.000 1.092 140 T HN 1.723 nan 8.240 nan 0.000 0.543 141 A N 0.022 122.923 122.820 0.135 0.000 2.348 141 A HA 0.326 4.581 4.320 -0.108 0.000 0.224 141 A C 0.266 177.911 177.584 0.101 0.000 1.227 141 A CA -0.378 51.763 52.037 0.172 0.000 0.885 141 A CB -0.418 18.783 19.000 0.336 0.000 0.933 141 A HN 0.812 nan 8.150 nan 0.000 0.506 142 D N -0.106 120.334 120.400 0.068 0.000 2.357 142 D HA 0.152 4.727 4.640 -0.108 0.000 0.242 142 D C 0.317 176.632 176.300 0.024 0.000 1.153 142 D CA -0.261 53.762 54.000 0.037 0.000 0.918 142 D CB 0.472 41.294 40.800 0.037 0.000 1.181 142 D HN 0.159 nan 8.370 nan 0.000 0.435 143 L N 0.953 122.180 121.223 0.006 0.000 2.628 143 L HA 0.149 4.424 4.340 -0.108 0.000 0.274 143 L C 1.364 178.214 176.870 -0.034 0.000 1.209 143 L CA 1.085 55.917 54.840 -0.013 0.000 0.930 143 L CB -0.283 41.767 42.059 -0.015 0.000 1.183 143 L HN 0.829 nan 8.230 nan 0.000 0.492 144 G N 2.224 110.979 108.800 -0.074 0.000 2.428 144 G HA2 -0.298 3.597 3.960 -0.108 0.000 0.199 144 G HA3 -0.298 3.597 3.960 -0.108 0.000 0.199 144 G C 0.903 175.676 174.900 -0.212 0.000 1.005 144 G CA 0.348 45.338 45.100 -0.184 0.000 0.671 144 G HN 0.595 nan 8.290 nan 0.000 0.485 145 T N 1.009 115.532 114.554 -0.051 0.000 2.788 145 T HA 0.054 4.339 4.350 -0.108 0.000 0.268 145 T C 2.571 177.276 174.700 0.009 0.000 1.044 145 T CA 1.898 64.011 62.100 0.022 0.000 1.139 145 T CB -0.259 68.641 68.868 0.052 0.000 0.867 145 T HN 0.380 nan 8.240 nan 0.000 0.454 146 L N 1.072 122.283 121.223 -0.020 0.000 2.046 146 L HA -0.060 4.215 4.340 -0.108 0.000 0.208 146 L C 2.671 179.531 176.870 -0.015 0.000 1.077 146 L CA 1.681 56.515 54.840 -0.011 0.000 0.747 146 L CB -0.725 41.325 42.059 -0.016 0.000 0.896 146 L HN 0.313 nan 8.230 nan 0.000 0.432 147 N N -0.112 118.550 118.700 -0.064 0.000 2.084 147 N HA -0.216 4.459 4.740 -0.108 0.000 0.190 147 N C 1.876 177.402 175.510 0.027 0.000 1.030 147 N CA 1.704 54.719 53.050 -0.058 0.000 0.849 147 N CB -0.169 38.241 38.487 -0.128 0.000 1.012 147 N HN 0.385 nan 8.380 nan 0.000 0.423 148 H N -1.437 117.638 119.070 0.009 0.000 2.353 148 H HA -0.063 4.427 4.556 -0.110 0.000 0.300 148 H C 1.628 176.962 175.328 0.009 0.000 1.090 148 H CA 1.563 57.617 56.048 0.010 0.000 1.327 148 H CB -0.066 29.703 29.762 0.012 0.000 1.383 148 H HN 0.249 nan 8.280 nan 0.000 0.508 149 T N 0.912 115.547 114.554 0.135 0.000 2.595 149 T HA -0.158 4.128 4.350 -0.108 0.000 0.264 149 T C 1.827 176.559 174.700 0.052 0.000 1.058 149 T CA 1.476 63.619 62.100 0.072 0.000 1.166 149 T CB -0.178 68.717 68.868 0.044 0.000 0.863 149 T HN 0.320 nan 8.240 nan 0.000 0.415 150 K N 0.495 120.919 120.400 0.040 0.000 2.074 150 K HA -0.090 4.165 4.320 -0.108 0.000 0.209 150 K C 2.172 178.793 176.600 0.035 0.000 1.048 150 K CA 0.968 57.272 56.287 0.028 0.000 0.926 150 K CB -0.384 32.127 32.500 0.018 0.000 0.713 150 K HN 0.070 nan 8.250 nan 0.000 0.444 151 L N 1.069 122.323 121.223 0.052 0.000 2.042 151 L HA -0.190 4.085 4.340 -0.108 0.000 0.210 151 L C 2.180 179.074 176.870 0.040 0.000 1.076 151 L CA 1.898 56.770 54.840 0.052 0.000 0.749 151 L CB -1.132 40.977 42.059 0.083 0.000 0.893 151 L HN 0.220 nan 8.230 nan 0.000 0.432 152 T N -0.870 113.710 114.554 0.043 0.000 2.812 152 T HA -0.097 4.188 4.350 -0.108 0.000 0.264 152 T C 1.868 176.583 174.700 0.025 0.000 1.042 152 T CA 0.633 62.750 62.100 0.029 0.000 1.140 152 T CB -0.103 68.782 68.868 0.028 0.000 0.870 152 T HN 0.044 nan 8.240 nan 0.000 0.445 153 L N 1.200 122.439 121.223 0.026 0.000 2.131 153 L HA 0.005 4.281 4.340 -0.108 0.000 0.210 153 L C 2.404 179.285 176.870 0.019 0.000 1.092 153 L CA 1.569 56.422 54.840 0.021 0.000 0.759 153 L CB -0.717 41.352 42.059 0.018 0.000 0.903 153 L HN 0.319 nan 8.230 nan 0.000 0.435 154 E N -0.919 119.293 120.200 0.019 0.000 2.076 154 E HA -0.136 4.149 4.350 -0.108 0.000 0.190 154 E C 2.264 178.873 176.600 0.016 0.000 0.979 154 E CA 0.817 57.227 56.400 0.017 0.000 0.807 154 E CB 0.012 29.722 29.700 0.017 0.000 0.761 154 E HN 0.429 nan 8.360 nan 0.000 0.454 155 A N 0.968 123.798 122.820 0.017 0.000 1.940 155 A HA -0.172 4.083 4.320 -0.108 0.000 0.219 155 A C 2.126 179.719 177.584 0.015 0.000 1.176 155 A CA 1.039 53.085 52.037 0.015 0.000 0.631 155 A CB -0.592 18.417 19.000 0.014 0.000 0.814 155 A HN 0.277 nan 8.150 nan 0.000 0.446 156 L N -0.983 120.250 121.223 0.017 0.000 2.005 156 L HA -0.175 4.100 4.340 -0.108 0.000 0.207 156 L C 3.108 179.988 176.870 0.017 0.000 1.072 156 L CA 1.108 55.959 54.840 0.018 0.000 0.744 156 L CB -0.576 41.496 42.059 0.022 0.000 0.895 156 L HN 0.429 nan 8.230 nan 0.000 0.433 157 A N -0.070 122.760 122.820 0.016 0.000 2.024 157 A HA -0.172 4.083 4.320 -0.108 0.000 0.220 157 A C 2.451 180.043 177.584 0.012 0.000 1.164 157 A CA 1.630 53.675 52.037 0.014 0.000 0.643 157 A CB -0.608 18.399 19.000 0.013 0.000 0.806 157 A HN 0.438 nan 8.150 nan 0.000 0.451 158 A N -1.581 121.246 122.820 0.012 0.000 2.015 158 A HA -0.097 4.158 4.320 -0.108 0.000 0.219 158 A C 1.988 179.578 177.584 0.010 0.000 1.163 158 A CA 1.805 53.848 52.037 0.010 0.000 0.646 158 A CB -0.212 18.794 19.000 0.010 0.000 0.806 158 A HN 0.501 nan 8.150 nan 0.000 0.448 159 Q N -2.490 117.317 119.800 0.011 0.000 2.247 159 Q HA 0.247 4.523 4.340 -0.108 0.000 0.211 159 Q C 0.184 176.191 176.000 0.011 0.000 0.861 159 Q CA 0.307 56.117 55.803 0.010 0.000 0.949 159 Q CB 0.657 29.402 28.738 0.010 0.000 1.115 159 Q HN 0.504 nan 8.270 nan 0.000 0.507 160 Q N -1.438 118.369 119.800 0.012 0.000 2.506 160 Q HA -0.131 4.144 4.340 -0.108 0.000 0.268 160 Q C -1.434 174.575 176.000 0.015 0.000 1.002 160 Q CA 0.402 56.213 55.803 0.013 0.000 1.052 160 Q CB -1.699 27.046 28.738 0.011 0.000 1.383 160 Q HN 0.189 nan 8.270 nan 0.000 0.537 161 V N 1.310 121.234 119.914 0.016 0.000 2.455 161 V HA 0.387 4.442 4.120 -0.108 0.000 0.273 161 V C 1.030 177.138 176.094 0.024 0.000 1.045 161 V CA 0.383 62.695 62.300 0.020 0.000 0.976 161 V CB 1.309 33.145 31.823 0.020 0.000 0.993 161 V HN 0.441 nan 8.190 nan 0.000 0.475 165 G N -1.215 107.622 108.800 0.061 0.000 2.343 165 G HA2 0.448 4.343 3.960 -0.108 0.000 0.562 165 G HA3 0.448 4.343 3.960 -0.108 0.000 0.562 165 G C -1.708 173.177 174.900 -0.025 0.000 1.269 165 G CA -0.284 44.795 45.100 -0.035 0.000 1.011 165 G HN 0.976 nan 8.290 nan 0.000 0.498 166 L N -0.589 120.587 121.223 -0.078 0.000 2.333 166 L HA 0.885 5.160 4.340 -0.108 0.000 0.269 166 L C 0.159 176.985 176.870 -0.075 0.000 1.010 166 L CA -1.088 53.719 54.840 -0.055 0.000 0.818 166 L CB 1.920 43.936 42.059 -0.071 0.000 1.306 166 L HN 0.752 nan 8.230 nan 0.000 0.430 167 V N 3.114 123.008 119.914 -0.034 0.000 2.623 167 V HA 0.428 4.483 4.120 -0.108 0.000 0.304 167 V C -0.135 175.931 176.094 -0.046 0.000 1.054 167 V CA -0.649 61.617 62.300 -0.058 0.000 0.882 167 V CB 1.985 33.827 31.823 0.032 0.000 1.002 167 V HN 0.501 nan 8.190 nan 0.000 0.424 168 I N 3.918 124.431 120.570 -0.095 0.000 2.505 168 I HA 0.162 4.267 4.170 -0.108 0.000 0.287 168 I C 1.728 177.849 176.117 0.008 0.000 1.104 168 I CA 0.506 61.786 61.300 -0.033 0.000 1.387 168 I CB 0.922 38.886 38.000 -0.059 0.000 1.404 168 I HN 0.823 nan 8.210 nan 0.000 0.528 169 G N 4.176 113.005 108.800 0.048 0.000 2.422 169 G HA2 -0.136 3.759 3.960 -0.108 0.000 0.218 169 G HA3 -0.136 3.759 3.960 -0.108 0.000 0.218 169 G C 0.673 175.620 174.900 0.077 0.000 1.140 169 G CA 0.415 45.552 45.100 0.062 0.000 0.775 169 G HN 0.537 nan 8.290 nan 0.000 0.545 170 S N -1.084 114.680 115.700 0.107 0.000 2.668 170 S HA 0.447 4.852 4.470 -0.108 0.000 0.277 170 S C -1.962 172.767 174.600 0.215 0.000 1.170 170 S CA -0.834 57.440 58.200 0.123 0.000 0.994 170 S CB 0.696 63.944 63.200 0.081 0.000 1.051 170 S HN 0.292 nan 8.310 nan 0.000 0.484 171 W N 8.465 129.745 121.300 -0.034 0.000 2.362 171 W HA 0.432 5.044 4.660 -0.079 0.000 0.316 171 W C -2.854 173.647 176.519 -0.031 0.000 1.024 171 W CA -2.340 54.982 57.345 -0.039 0.000 1.270 171 W CB 1.655 31.080 29.460 -0.058 0.000 1.273 171 W HN 0.511 nan 8.180 nan 0.000 0.424 172 P HA 0.106 nan 4.420 nan 0.000 0.274 172 P C -1.216 175.773 177.300 -0.518 0.000 1.237 172 P CA 0.214 63.061 63.100 -0.421 0.000 0.793 172 P CB 1.576 33.053 31.700 -0.372 0.000 0.977 173 D N 0.706 120.934 120.400 -0.286 0.000 2.686 173 D HA 0.360 4.935 4.640 -0.108 0.000 0.249 173 D C -2.144 174.068 176.300 -0.147 0.000 1.260 173 D CA -1.496 52.374 54.000 -0.216 0.000 0.910 173 D CB 0.629 41.352 40.800 -0.128 0.000 1.323 173 D HN 0.223 nan 8.370 nan 0.000 0.561 174 P HA 0.435 nan 4.420 nan 0.000 0.276 174 P C -2.403 174.744 177.300 -0.256 0.000 1.252 174 P CA -0.976 62.024 63.100 -0.167 0.000 0.802 174 P CB 0.255 31.893 31.700 -0.103 0.000 1.035 175 P HA 0.237 nan 4.420 nan 0.000 0.317 175 P C 0.214 177.368 177.300 -0.243 0.000 1.427 175 P CA 0.207 63.042 63.100 -0.441 0.000 0.820 175 P CB -0.357 31.088 31.700 -0.425 0.000 1.894 176 G N -3.311 105.382 108.800 -0.178 0.000 2.506 176 G HA2 0.356 4.251 3.960 -0.108 0.000 0.292 176 G HA3 0.356 4.251 3.960 -0.108 0.000 0.292 176 G C -0.084 174.780 174.900 -0.060 0.000 1.425 176 G CA -0.674 44.363 45.100 -0.104 0.000 0.788 176 G HN 0.229 nan 8.290 nan 0.000 0.490 177 L N 0.182 121.384 121.223 -0.035 0.000 2.027 177 L HA -0.010 4.265 4.340 -0.108 0.000 0.206 177 L C 3.066 179.935 176.870 -0.000 0.000 1.074 177 L CA 1.188 56.020 54.840 -0.013 0.000 0.745 177 L CB -0.703 41.349 42.059 -0.011 0.000 0.898 177 L HN 0.415 nan 8.230 nan 0.000 0.433 178 V N -0.017 119.892 119.914 -0.008 0.000 2.287 178 V HA -0.335 3.720 4.120 -0.108 0.000 0.248 178 V C 2.738 178.851 176.094 0.031 0.000 1.053 178 V CA 1.934 64.237 62.300 0.006 0.000 1.027 178 V CB -1.101 30.720 31.823 -0.004 0.000 0.646 178 V HN 0.500 nan 8.190 nan 0.000 0.447 179 A N -0.094 122.733 122.820 0.012 0.000 1.877 179 A HA -0.122 4.133 4.320 -0.108 0.000 0.216 179 A C 2.442 180.151 177.584 0.207 0.000 1.186 179 A CA 2.189 54.264 52.037 0.063 0.000 0.620 179 A CB -0.925 17.988 19.000 -0.145 0.000 0.822 179 A HN 0.587 nan 8.150 nan 0.000 0.443 180 A N 0.311 123.208 122.820 0.128 0.000 1.908 180 A HA -0.140 4.115 4.320 -0.108 0.000 0.218 180 A C 2.530 180.205 177.584 0.152 0.000 1.181 180 A CA 2.638 54.800 52.037 0.207 0.000 0.627 180 A CB -0.976 18.084 19.000 0.100 0.000 0.818 180 A HN 1.002 nan 8.150 nan 0.000 0.445 181 S N -0.079 115.674 115.700 0.088 0.000 2.395 181 S HA -0.130 4.275 4.470 -0.108 0.000 0.225 181 S C 1.710 176.342 174.600 0.053 0.000 1.027 181 S CA 1.051 59.284 58.200 0.055 0.000 0.965 181 S CB -0.598 62.620 63.200 0.031 0.000 0.812 181 S HN 0.521 nan 8.310 nan 0.000 0.482 182 N N 1.978 120.722 118.700 0.073 0.000 2.104 182 N HA -0.078 4.597 4.740 -0.108 0.000 0.190 182 N C 1.822 177.363 175.510 0.053 0.000 1.024 182 N CA 1.184 54.274 53.050 0.066 0.000 0.853 182 N CB -0.538 38.000 38.487 0.086 0.000 1.008 182 N HN 0.495 nan 8.380 nan 0.000 0.424 183 R N 0.330 120.882 120.500 0.086 0.000 2.092 183 R HA 0.023 4.298 4.340 -0.108 0.000 0.231 183 R C 2.118 178.381 176.300 -0.062 0.000 1.119 183 R CA 0.931 57.001 56.100 -0.050 0.000 0.970 183 R CB -0.233 29.952 30.300 -0.192 0.000 0.864 183 R HN 0.099 nan 8.270 nan 0.000 0.440 184 S N -0.137 115.558 115.700 -0.008 0.000 2.355 184 S HA -0.091 4.314 4.470 -0.108 0.000 0.222 184 S C 1.881 176.468 174.600 -0.023 0.000 1.031 184 S CA 1.254 59.443 58.200 -0.017 0.000 0.993 184 S CB -0.088 63.116 63.200 0.006 0.000 0.859 184 S HN 0.527 nan 8.310 nan 0.000 0.453 185 A N 1.233 124.047 122.820 -0.009 0.000 1.897 185 A HA 0.099 4.354 4.320 -0.108 0.000 0.215 185 A C 2.117 179.687 177.584 -0.022 0.000 1.181 185 A CA 1.164 53.194 52.037 -0.012 0.000 0.620 185 A CB -0.781 18.218 19.000 -0.002 0.000 0.821 185 A HN 0.540 nan 8.150 nan 0.000 0.443 186 L N -0.558 120.648 121.223 -0.028 0.000 2.079 186 L HA -0.233 4.042 4.340 -0.108 0.000 0.210 186 L C 2.956 179.791 176.870 -0.059 0.000 1.081 186 L CA 1.131 55.946 54.840 -0.041 0.000 0.752 186 L CB -0.480 41.549 42.059 -0.051 0.000 0.896 186 L HN 0.433 nan 8.230 nan 0.000 0.433 187 A N -0.063 122.714 122.820 -0.071 0.000 2.066 187 A HA -0.121 4.134 4.320 -0.108 0.000 0.218 187 A C 2.332 179.880 177.584 -0.058 0.000 1.157 187 A CA 1.006 52.994 52.037 -0.081 0.000 0.670 187 A CB -0.338 18.606 19.000 -0.093 0.000 0.804 187 A HN 0.376 nan 8.150 nan 0.000 0.453 188 R N -0.074 120.400 120.500 -0.043 0.000 2.200 188 R HA 0.092 4.367 4.340 -0.108 0.000 0.208 188 R C 1.962 178.245 176.300 -0.027 0.000 1.033 188 R CA 1.189 57.270 56.100 -0.032 0.000 1.000 188 R CB -0.386 29.900 30.300 -0.023 0.000 0.906 188 R HN 0.790 nan 8.270 nan 0.000 0.462 189 I N -2.206 118.348 120.570 -0.028 0.000 2.400 189 I HA 0.232 4.338 4.170 -0.108 0.000 0.248 189 I C 0.916 177.017 176.117 -0.026 0.000 1.109 189 I CA 0.436 61.723 61.300 -0.021 0.000 1.425 189 I CB -0.037 37.955 38.000 -0.015 0.000 1.094 189 I HN -0.064 nan 8.210 nan 0.000 0.425 190 A N 0.725 123.522 122.820 -0.039 0.000 2.602 190 A HA 0.661 4.916 4.320 -0.108 0.000 0.290 190 A C -0.566 176.972 177.584 -0.077 0.000 1.114 190 A CA -0.756 51.252 52.037 -0.048 0.000 0.683 190 A CB 1.199 20.176 19.000 -0.039 0.000 1.281 190 A HN 0.130 nan 8.150 nan 0.000 0.416 191 M N 1.773 121.317 119.600 -0.094 0.000 2.268 191 M HA 0.181 4.597 4.480 -0.108 0.000 0.349 191 M C -0.341 175.848 176.300 -0.185 0.000 1.485 191 M CA 0.168 55.382 55.300 -0.144 0.000 1.094 191 M CB 0.216 32.714 32.600 -0.170 0.000 1.843 191 M HN 0.366 nan 8.290 nan 0.000 0.460 192 V N 6.115 125.909 119.914 -0.200 0.000 2.408 192 V HA 0.131 4.186 4.120 -0.108 0.000 0.267 192 V C 1.275 177.186 176.094 -0.305 0.000 1.047 192 V CA -0.194 61.967 62.300 -0.232 0.000 0.937 192 V CB 0.780 32.464 31.823 -0.233 0.000 0.999 192 V HN 0.778 nan 8.190 nan 0.000 0.472 193 R N 2.891 123.183 120.500 -0.347 0.000 2.140 193 R HA 0.485 4.761 4.340 -0.108 0.000 0.213 193 R C 0.555 176.615 176.300 -0.400 0.000 1.059 193 R CA 1.055 56.880 56.100 -0.459 0.000 1.000 193 R CB 0.305 30.220 30.300 -0.642 0.000 0.910 193 R HN 0.887 nan 8.270 nan 0.000 0.455 194 A N -1.478 121.062 122.820 -0.465 0.000 2.586 194 A HA 0.792 5.047 4.320 -0.108 0.000 0.290 194 A C -1.753 175.552 177.584 -0.464 0.000 1.086 194 A CA -0.320 51.340 52.037 -0.629 0.000 0.665 194 A CB 1.246 19.427 19.000 -1.364 0.000 1.279 194 A HN 0.079 nan 8.150 nan 0.000 0.423 195 A N 0.697 123.253 122.820 -0.439 0.000 2.499 195 A HA 0.612 4.867 4.320 -0.108 0.000 0.280 195 A C -1.402 176.057 177.584 -0.209 0.000 1.135 195 A CA -0.362 51.465 52.037 -0.349 0.000 0.744 195 A CB 0.268 18.903 19.000 -0.608 0.000 1.213 195 A HN 0.871 nan 8.150 nan 0.000 0.434 196 L N 3.596 124.750 121.223 -0.114 0.000 2.360 196 L HA 0.367 4.642 4.340 -0.108 0.000 0.276 196 L C -2.090 174.812 176.870 0.052 0.000 1.121 196 L CA -1.564 53.235 54.840 -0.068 0.000 0.845 196 L CB -0.016 42.007 42.059 -0.060 0.000 1.143 196 L HN 0.385 nan 8.230 nan 0.000 0.452 197 P HA -0.089 nan 4.420 nan 0.000 0.264 197 P C 0.304 177.640 177.300 0.060 0.000 1.173 197 P CA 0.332 63.480 63.100 0.079 0.000 0.761 197 P CB 0.600 32.315 31.700 0.026 0.000 0.794 198 A N 4.229 127.078 122.820 0.049 0.000 2.032 198 A HA -0.160 4.096 4.320 -0.108 0.000 0.221 198 A C 2.362 179.967 177.584 0.035 0.000 1.165 198 A CA 2.212 54.268 52.037 0.031 0.000 0.645 198 A CB -1.621 17.374 19.000 -0.007 0.000 0.807 198 A HN 0.646 nan 8.150 nan 0.000 0.453 199 G N -0.393 108.425 108.800 0.030 0.000 2.446 199 G HA2 -0.061 3.834 3.960 -0.108 0.000 0.217 199 G HA3 -0.061 3.834 3.960 -0.108 0.000 0.217 199 G C 1.798 176.739 174.900 0.070 0.000 1.168 199 G CA 1.753 46.877 45.100 0.041 0.000 0.771 199 G HN 1.005 nan 8.290 nan 0.000 0.551 200 A N 1.501 124.358 122.820 0.062 0.000 1.920 200 A HA -0.181 4.075 4.320 -0.108 0.000 0.229 200 A C 2.761 180.511 177.584 0.276 0.000 1.516 200 A CA 3.397 55.495 52.037 0.102 0.000 0.714 200 A CB -1.313 17.696 19.000 0.015 0.000 0.845 200 A HN 1.351 nan 8.150 nan 0.000 0.493 201 A N -2.140 120.807 122.820 0.211 0.000 2.285 201 A HA 0.096 4.351 4.320 -0.108 0.000 0.214 201 A C 1.849 179.515 177.584 0.137 0.000 1.188 201 A CA 1.979 54.127 52.037 0.185 0.000 0.707 201 A CB -0.427 18.641 19.000 0.114 0.000 0.771 201 A HN 0.627 nan 8.150 nan 0.000 0.488 202 S N -1.441 114.345 115.700 0.144 0.000 2.847 202 S HA 0.335 4.740 4.470 -0.108 0.000 0.254 202 S C 0.330 174.997 174.600 0.113 0.000 1.039 202 S CA -0.581 57.678 58.200 0.098 0.000 1.113 202 S CB 0.010 63.250 63.200 0.066 0.000 1.092 202 S HN 0.424 nan 8.310 nan 0.000 0.620 203 L N 2.415 123.749 121.223 0.186 0.000 2.474 203 L HA 0.141 4.416 4.340 -0.108 0.000 0.259 203 L C 1.602 178.567 176.870 0.158 0.000 1.232 203 L CA -0.092 54.863 54.840 0.191 0.000 0.821 203 L CB 0.335 42.552 42.059 0.265 0.000 1.108 203 L HN 0.232 nan 8.230 nan 0.000 0.495 204 D N -0.808 119.667 120.400 0.126 0.000 2.394 204 D HA 0.149 4.724 4.640 -0.108 0.000 0.226 204 D C 0.810 177.141 176.300 0.051 0.000 0.990 204 D CA 0.927 54.968 54.000 0.068 0.000 0.902 204 D CB 0.735 41.566 40.800 0.052 0.000 1.038 204 D HN 0.561 nan 8.370 nan 0.000 0.499 205 A N -0.290 122.587 122.820 0.095 0.000 3.538 205 A HA 0.283 4.538 4.320 -0.108 0.000 0.158 205 A C 1.892 179.547 177.584 0.119 0.000 1.305 205 A CA 0.544 52.626 52.037 0.075 0.000 1.242 205 A CB -1.097 17.923 19.000 0.035 0.000 0.928 205 A HN 0.276 nan 8.150 nan 0.000 0.434 206 G N 0.173 109.027 108.800 0.090 0.000 2.403 206 G HA2 -0.024 3.871 3.960 -0.108 0.000 0.216 206 G HA3 -0.024 3.871 3.960 -0.108 0.000 0.216 206 G C 0.991 175.951 174.900 0.099 0.000 1.154 206 G CA 1.674 46.824 45.100 0.084 0.000 0.784 206 G HN 0.461 nan 8.290 nan 0.000 0.538 207 D N 0.203 120.666 120.400 0.106 0.000 2.078 207 D HA -0.105 4.470 4.640 -0.108 0.000 0.193 207 D C 2.031 178.403 176.300 0.120 0.000 0.990 207 D CA 0.557 54.615 54.000 0.096 0.000 0.827 207 D CB -0.462 40.392 40.800 0.090 0.000 0.975 207 D HN 0.234 nan 8.370 nan 0.000 0.451 208 F N 1.869 121.841 119.950 0.036 0.000 2.063 208 F HA -0.324 4.141 4.527 -0.104 0.000 0.298 208 F C 2.334 178.167 175.800 0.054 0.000 1.109 208 F CA 2.150 60.177 58.000 0.046 0.000 1.212 208 F CB -0.250 38.776 39.000 0.043 0.000 0.973 208 F HN -0.052 nan 8.300 nan 0.000 0.480 209 A N -0.031 122.966 122.820 0.295 0.000 1.917 209 A HA -0.172 4.083 4.320 -0.108 0.000 0.219 209 A C 2.353 179.987 177.584 0.083 0.000 1.182 209 A CA 2.106 54.255 52.037 0.187 0.000 0.633 209 A CB -1.578 17.510 19.000 0.147 0.000 0.819 209 A HN 0.540 nan 8.150 nan 0.000 0.448 210 A N -0.964 121.892 122.820 0.060 0.000 1.873 210 A HA -0.099 4.156 4.320 -0.108 0.000 0.215 210 A C 2.224 179.803 177.584 -0.009 0.000 1.186 210 A CA 1.990 54.044 52.037 0.029 0.000 0.616 210 A CB -0.547 18.471 19.000 0.030 0.000 0.823 210 A HN 0.517 nan 8.150 nan 0.000 0.442 211 M N 0.638 120.204 119.600 -0.057 0.000 2.080 211 M HA -0.136 4.279 4.480 -0.108 0.000 0.260 211 M C 2.056 178.277 176.300 -0.132 0.000 1.068 211 M CA 2.565 57.793 55.300 -0.121 0.000 1.109 211 M CB -1.122 31.354 32.600 -0.206 0.000 1.342 211 M HN 0.380 nan 8.290 nan 0.000 0.405 212 S N 1.036 116.639 115.700 -0.163 0.000 2.382 212 S HA -0.034 4.371 4.470 -0.108 0.000 0.228 212 S C 2.097 176.774 174.600 0.128 0.000 1.027 212 S CA 1.238 59.432 58.200 -0.010 0.000 0.991 212 S CB -0.632 62.586 63.200 0.030 0.000 0.823 212 S HN 0.679 nan 8.310 nan 0.000 0.469 213 A N 1.533 124.398 122.820 0.076 0.000 1.902 213 A HA 0.101 4.357 4.320 -0.108 0.000 0.217 213 A C 2.309 179.941 177.584 0.080 0.000 1.181 213 A CA 1.736 53.827 52.037 0.089 0.000 0.623 213 A CB -0.927 18.108 19.000 0.059 0.000 0.818 213 A HN 0.534 nan 8.150 nan 0.000 0.443 214 A N -0.648 122.193 122.820 0.034 0.000 1.975 214 A HA 0.390 4.645 4.320 -0.108 0.000 0.215 214 A C 2.419 179.989 177.584 -0.023 0.000 1.170 214 A CA 1.412 53.454 52.037 0.009 0.000 0.656 214 A CB -0.804 18.189 19.000 -0.011 0.000 0.821 214 A HN 0.951 nan 8.150 nan 0.000 0.449 215 A N -0.519 122.265 122.820 -0.060 0.000 1.883 215 A HA 0.135 4.390 4.320 -0.108 0.000 0.217 215 A C 0.813 178.203 177.584 -0.324 0.000 1.186 215 A CA 0.838 52.735 52.037 -0.232 0.000 0.624 215 A CB -0.482 18.317 19.000 -0.335 0.000 0.822 215 A HN 0.392 nan 8.150 nan 0.000 0.444 216 F N -0.865 119.089 119.950 0.008 0.000 2.457 216 F HA 0.437 4.888 4.527 -0.126 0.000 0.330 216 F C 0.254 176.097 175.800 0.072 0.000 1.069 216 F CA -1.045 56.990 58.000 0.059 0.000 1.009 216 F CB 0.647 39.747 39.000 0.167 0.000 1.276 216 F HN 0.015 nan 8.300 nan 0.000 0.492 217 D N 1.040 121.644 120.400 0.340 0.000 2.365 217 D HA 0.170 4.745 4.640 -0.108 0.000 0.237 217 D C 1.222 177.689 176.300 0.277 0.000 1.190 217 D CA -0.157 53.988 54.000 0.241 0.000 0.867 217 D CB 0.695 41.606 40.800 0.185 0.000 1.050 217 D HN 0.275 nan 8.370 nan 0.000 0.491 218 R N 3.099 123.704 120.500 0.175 0.000 2.159 218 R HA -0.235 4.041 4.340 -0.108 0.000 0.249 218 R C 1.279 177.639 176.300 0.100 0.000 1.136 218 R CA 2.037 58.208 56.100 0.118 0.000 0.951 218 R CB -0.666 29.680 30.300 0.076 0.000 0.876 218 R HN 0.593 nan 8.270 nan 0.000 0.440 219 N N -1.654 117.115 118.700 0.115 0.000 2.457 219 N HA -0.109 4.566 4.740 -0.108 0.000 0.180 219 N C 1.128 176.712 175.510 0.124 0.000 1.050 219 N CA 0.697 53.802 53.050 0.091 0.000 0.906 219 N CB -0.103 38.434 38.487 0.084 0.000 0.968 219 N HN 0.311 nan 8.380 nan 0.000 0.445 220 W N 1.043 122.354 121.300 0.018 0.000 2.441 220 W HA -0.011 4.642 4.660 -0.013 0.000 0.302 220 W C 2.032 178.549 176.519 -0.003 0.000 1.191 220 W CA 0.481 57.836 57.345 0.017 0.000 1.327 220 W CB -0.717 28.767 29.460 0.041 0.000 1.128 220 W HN -0.122 nan 8.180 nan 0.000 0.522 221 V N 1.769 121.587 119.914 -0.161 0.000 2.759 221 V HA -0.050 4.005 4.120 -0.108 0.000 0.256 221 V C 1.902 177.788 176.094 -0.347 0.000 1.080 221 V CA 2.438 64.451 62.300 -0.479 0.000 1.101 221 V CB -0.935 30.738 31.823 -0.250 0.000 0.698 221 V HN 0.213 nan 8.190 nan 0.000 0.477 222 A N 0.646 123.354 122.820 -0.187 0.000 1.929 222 A HA 0.157 4.412 4.320 -0.108 0.000 0.216 222 A C 2.272 179.761 177.584 -0.159 0.000 1.176 222 A CA 1.346 53.301 52.037 -0.137 0.000 0.628 222 A CB -1.237 17.725 19.000 -0.063 0.000 0.816 222 A HN 0.777 nan 8.150 nan 0.000 0.444 223 G N -0.675 108.017 108.800 -0.179 0.000 2.848 223 G HA2 0.122 4.017 3.960 -0.108 0.000 0.208 223 G HA3 0.122 4.017 3.960 -0.108 0.000 0.208 223 G C 1.301 176.065 174.900 -0.227 0.000 1.152 223 G CA 0.360 45.367 45.100 -0.155 0.000 0.789 223 G HN 0.411 nan 8.290 nan 0.000 0.531 224 L N 0.138 121.149 121.223 -0.353 0.000 2.017 224 L HA 0.003 4.279 4.340 -0.108 0.000 0.208 224 L C 1.846 178.593 176.870 -0.204 0.000 1.073 224 L CA 0.794 55.420 54.840 -0.356 0.000 0.745 224 L CB -0.551 41.216 42.059 -0.487 0.000 0.894 224 L HN 0.268 nan 8.230 nan 0.000 0.432 225 V N 0.000 119.813 119.914 -0.168 0.000 2.409 225 V HA 0.000 4.055 4.120 -0.108 0.000 0.244 225 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 225 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556