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 2zjr_1_I DATA FIRST_RESID 4 DATA SEQUENCE HDLKPTPGSR KDRKRVGRGP GGTDKTAGRG HKGQKSRSGA GKGAFFEGGR DATA SEQUENCE SRLIARLPKR GFNNVGTTYE VVKLSQLQDL EDTTFDRDTL EAYRLVRRKN DATA SEQUENCE RPVKLLASGE ISRAVTVHVD AASAAAIKAV EAAGGRVVLP E 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 -0.001 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 5 D N 1.468 121.920 120.400 0.087 0.000 2.733 5 D HA 0.217 4.857 4.640 -0.000 0.000 0.262 5 D C -0.332 175.998 176.300 0.049 0.000 1.497 5 D CA 0.154 54.184 54.000 0.051 0.000 1.101 5 D CB 1.197 42.011 40.800 0.025 0.000 1.014 5 D HN 0.244 nan 8.370 nan 0.000 0.319 6 L N 0.371 121.617 121.223 0.038 0.000 2.902 6 L HA 0.230 4.570 4.340 -0.000 0.000 0.261 6 L C -1.989 174.894 176.870 0.022 0.000 0.928 6 L CA -0.414 54.443 54.840 0.028 0.000 1.024 6 L CB 1.318 43.388 42.059 0.019 0.000 1.629 6 L HN 0.212 nan 8.230 nan 0.000 0.478 7 K N 4.945 125.358 120.400 0.021 0.000 2.536 7 K HA 0.280 4.600 4.320 -0.000 0.000 0.335 7 K C -2.655 173.953 176.600 0.014 0.000 1.390 7 K CA -0.707 55.590 56.287 0.016 0.000 1.083 7 K CB 0.553 33.063 32.500 0.018 0.000 1.416 7 K HN 0.389 nan 8.250 nan 0.000 0.509 8 P HA -0.207 nan 4.420 nan 0.000 0.229 8 P C -0.117 177.187 177.300 0.007 0.000 1.147 8 P CA 1.541 64.645 63.100 0.007 0.000 0.766 8 P CB -0.443 31.260 31.700 0.004 0.000 0.775 9 T N -3.584 110.975 114.554 0.009 0.000 0.541 9 T HA -0.094 4.256 4.350 -0.000 0.000 0.774 9 T C -3.080 171.623 174.700 0.005 0.000 0.992 9 T CA -0.586 61.519 62.100 0.008 0.000 4.077 9 T CB -2.164 66.710 68.868 0.009 0.000 2.303 9 T HN 0.226 nan 8.240 nan 0.000 0.398 10 P HA 0.821 nan 4.420 nan 0.000 0.305 10 P C 0.575 177.877 177.300 0.003 0.000 1.390 10 P CA 0.424 63.526 63.100 0.003 0.000 1.054 10 P CB 1.919 33.621 31.700 0.003 0.000 1.335 11 G N 0.436 109.237 108.800 0.002 0.000 2.295 11 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.155 11 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.155 11 G C 0.857 175.758 174.900 0.001 0.000 1.307 11 G CA 0.287 45.388 45.100 0.002 0.000 1.140 11 G HN 0.374 nan 8.290 nan 0.000 0.470 12 S N 0.359 116.060 115.700 0.001 0.000 2.444 12 S HA -0.241 4.229 4.470 -0.000 0.000 0.244 12 S C 2.195 176.795 174.600 0.000 0.000 1.025 12 S CA 2.710 60.910 58.200 0.001 0.000 0.995 12 S CB -0.340 62.861 63.200 0.001 0.000 0.781 12 S HN 0.851 nan 8.310 nan 0.000 0.496 13 R N -0.423 120.078 120.500 0.001 0.000 2.225 13 R HA 0.252 4.592 4.340 -0.000 0.000 0.194 13 R C 1.710 178.010 176.300 0.000 0.000 0.957 13 R CA 0.566 56.666 56.100 0.000 0.000 1.042 13 R CB -0.302 29.999 30.300 0.001 0.000 1.004 13 R HN 0.109 nan 8.270 nan 0.000 0.509 14 K N 2.041 122.442 120.400 0.001 0.000 2.476 14 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 14 K C -0.571 176.029 176.600 0.000 0.000 1.025 14 K CA 0.140 56.428 56.287 0.001 0.000 1.138 14 K CB -0.171 32.329 32.500 0.001 0.000 0.860 14 K HN 0.123 nan 8.250 nan 0.000 0.515 15 D N 1.096 121.496 120.400 -0.000 0.000 2.522 15 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 15 D C -0.320 175.979 176.300 -0.001 0.000 1.149 15 D CA -0.145 53.855 54.000 -0.000 0.000 0.981 15 D CB 0.120 40.920 40.800 -0.000 0.000 1.041 15 D HN 0.094 nan 8.370 nan 0.000 0.518 16 R N 1.636 122.135 120.500 -0.001 0.000 2.919 16 R HA 0.132 4.472 4.340 -0.000 0.000 0.284 16 R C 1.588 177.887 176.300 -0.001 0.000 1.104 16 R CA -0.049 56.050 56.100 -0.001 0.000 1.207 16 R CB 0.735 31.034 30.300 -0.001 0.000 1.162 16 R HN 0.328 nan 8.270 nan 0.000 0.561 17 K N 1.014 121.413 120.400 -0.002 0.000 2.051 17 K HA 0.019 4.339 4.320 -0.000 0.000 0.212 17 K C 1.258 177.857 176.600 -0.002 0.000 1.032 17 K CA 0.658 56.944 56.287 -0.002 0.000 0.982 17 K CB 0.094 32.593 32.500 -0.002 0.000 1.002 17 K HN 0.377 nan 8.250 nan 0.000 0.452 18 R N -1.575 118.924 120.500 -0.002 0.000 2.110 18 R HA 0.083 4.423 4.340 -0.000 0.000 0.136 18 R C -1.492 174.807 176.300 -0.002 0.000 0.787 18 R CA 0.184 56.283 56.100 -0.002 0.000 1.827 18 R CB 1.072 31.371 30.300 -0.002 0.000 1.418 18 R HN 0.133 nan 8.270 nan 0.000 0.467 19 V N 0.419 120.332 119.914 -0.002 0.000 3.346 19 V HA -0.130 3.990 4.120 -0.000 0.000 0.477 19 V C 0.872 176.965 176.094 -0.001 0.000 0.682 19 V CA 1.165 63.464 62.300 -0.002 0.000 2.016 19 V CB -0.818 31.004 31.823 -0.001 0.000 2.468 19 V HN 0.702 nan 8.190 nan 0.000 0.500 20 G N 3.075 111.874 108.800 -0.001 0.000 2.253 20 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.251 20 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.251 20 G C 0.833 175.732 174.900 -0.002 0.000 0.998 20 G CA 1.369 46.468 45.100 -0.001 0.000 0.621 20 G HN 1.194 nan 8.290 nan 0.000 0.524 21 R N 1.029 121.528 120.500 -0.002 0.000 2.094 21 R HA 0.188 4.528 4.340 -0.000 0.000 0.239 21 R C 1.402 177.701 176.300 -0.002 0.000 1.137 21 R CA 2.136 58.235 56.100 -0.002 0.000 0.943 21 R CB -0.324 29.975 30.300 -0.002 0.000 0.850 21 R HN 1.074 nan 8.270 nan 0.000 0.433 22 G N 1.491 110.290 108.800 -0.002 0.000 2.267 22 G HA2 0.312 4.272 3.960 -0.000 0.000 0.285 22 G HA3 0.312 4.272 3.960 -0.000 0.000 0.285 22 G C -2.652 172.246 174.900 -0.003 0.000 1.323 22 G CA -0.944 44.155 45.100 -0.002 0.000 1.306 22 G HN 0.241 nan 8.290 nan 0.000 0.617 23 P HA 0.499 nan 4.420 nan 0.000 0.278 23 P C 0.726 178.023 177.300 -0.004 0.000 1.238 23 P CA -0.180 62.918 63.100 -0.003 0.000 0.794 23 P CB 1.640 33.338 31.700 -0.002 0.000 0.955 24 G N 1.144 109.940 108.800 -0.006 0.000 2.484 24 G HA2 0.350 4.310 3.960 -0.000 0.000 0.235 24 G HA3 0.350 4.310 3.960 -0.000 0.000 0.235 24 G C 0.743 175.639 174.900 -0.008 0.000 1.282 24 G CA -0.034 45.062 45.100 -0.007 0.000 0.857 24 G HN 0.698 nan 8.290 nan 0.000 0.571 25 G N -0.114 108.681 108.800 -0.008 0.000 2.379 25 G HA2 0.421 4.381 3.960 -0.000 0.000 0.287 25 G HA3 0.421 4.381 3.960 -0.000 0.000 0.287 25 G C -0.085 174.809 174.900 -0.010 0.000 1.422 25 G CA 0.605 45.701 45.100 -0.007 0.000 1.081 25 G HN 0.928 nan 8.290 nan 0.000 0.569 26 T N 0.599 115.147 114.554 -0.010 0.000 3.186 26 T HA 0.377 4.727 4.350 -0.000 0.000 0.320 26 T C -1.677 173.012 174.700 -0.018 0.000 0.955 26 T CA -0.625 61.466 62.100 -0.015 0.000 1.030 26 T CB 1.603 70.471 68.868 -0.001 0.000 1.013 26 T HN 0.356 nan 8.240 nan 0.000 0.454 27 D N 2.714 123.090 120.400 -0.039 0.000 2.280 27 D HA 0.168 4.808 4.640 -0.000 0.000 0.236 27 D C 0.075 176.332 176.300 -0.071 0.000 1.082 27 D CA -0.587 53.389 54.000 -0.039 0.000 0.834 27 D CB 1.513 42.287 40.800 -0.044 0.000 1.100 27 D HN 0.226 nan 8.370 nan 0.000 0.486 28 K N 1.637 122.025 120.400 -0.020 0.000 2.307 28 K HA 0.117 4.437 4.320 -0.000 0.000 0.285 28 K C -0.479 176.090 176.600 -0.051 0.000 1.073 28 K CA 0.533 56.840 56.287 0.034 0.000 0.996 28 K CB -0.024 32.562 32.500 0.143 0.000 0.994 28 K HN 0.424 nan 8.250 nan 0.000 0.452 29 T N 0.833 115.092 114.554 -0.492 0.000 3.832 29 T HA 0.043 4.393 4.350 -0.000 0.000 0.170 29 T C -1.096 173.222 174.700 -0.637 0.000 0.508 29 T CA -0.682 61.158 62.100 -0.433 0.000 0.887 29 T CB 0.088 68.888 68.868 -0.114 0.000 1.377 29 T HN 0.462 nan 8.240 nan 0.000 0.516 30 A N 1.953 124.051 122.820 -1.204 0.000 2.540 30 A HA 0.853 5.173 4.320 -0.000 0.000 0.340 30 A C 0.981 178.554 177.584 -0.019 0.000 1.424 30 A CA 0.353 52.153 52.037 -0.394 0.000 0.940 30 A CB -0.372 18.523 19.000 -0.175 0.000 1.149 30 A HN 1.891 nan 8.150 nan 0.000 0.505 31 G N 1.334 110.119 108.800 -0.026 0.000 2.730 31 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 31 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 31 G C -0.085 174.844 174.900 0.049 0.000 1.343 31 G CA -0.454 44.662 45.100 0.028 0.000 0.826 31 G HN 1.146 nan 8.290 nan 0.000 0.582 32 R N 1.218 121.741 120.500 0.037 0.000 2.291 32 R HA 0.493 4.833 4.340 -0.000 0.000 0.333 32 R C 0.989 177.324 176.300 0.059 0.000 1.082 32 R CA 0.930 57.054 56.100 0.039 0.000 0.948 32 R CB -0.574 29.739 30.300 0.023 0.000 1.009 32 R HN 2.252 nan 8.270 nan 0.000 0.460 33 G N 3.524 112.379 108.800 0.092 0.000 4.112 33 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.223 33 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.223 33 G C -1.023 173.932 174.900 0.092 0.000 0.883 33 G CA -0.629 44.518 45.100 0.079 0.000 1.195 33 G HN 0.656 nan 8.290 nan 0.000 0.730 34 H N 1.006 120.074 119.070 -0.004 0.000 2.458 34 H HA 0.708 5.264 4.556 -0.000 0.000 0.330 34 H C 0.163 175.488 175.328 -0.006 0.000 1.111 34 H CA 0.067 56.112 56.048 -0.005 0.000 1.245 34 H CB 1.292 31.051 29.762 -0.004 0.000 1.456 34 H HN 0.108 nan 8.280 nan 0.000 0.488 35 K N 2.891 123.259 120.400 -0.053 0.000 3.152 35 K HA 0.202 4.522 4.320 -0.000 0.000 0.206 35 K C 0.047 176.604 176.600 -0.072 0.000 1.284 35 K CA -0.361 55.908 56.287 -0.030 0.000 0.813 35 K CB 1.147 33.628 32.500 -0.032 0.000 1.185 35 K HN 0.818 nan 8.250 nan 0.000 0.550 36 G N 1.536 110.303 108.800 -0.054 0.000 2.760 36 G HA2 0.076 4.036 3.960 -0.000 0.000 0.236 36 G HA3 0.076 4.036 3.960 -0.000 0.000 0.236 36 G C -0.057 174.817 174.900 -0.043 0.000 1.243 36 G CA 0.590 45.657 45.100 -0.054 0.000 0.850 36 G HN 0.465 nan 8.290 nan 0.000 0.595 37 Q N -0.935 118.838 119.800 -0.044 0.000 0.376 37 Q HA -0.155 4.185 4.340 -0.000 0.000 0.254 37 Q C 1.171 177.135 176.000 -0.059 0.000 1.090 37 Q CA 0.630 56.406 55.803 -0.045 0.000 0.314 37 Q CB -0.816 27.898 28.738 -0.041 0.000 5.512 37 Q HN 0.719 nan 8.270 nan 0.000 0.296 38 K N 0.493 120.854 120.400 -0.065 0.000 2.155 38 K HA -0.163 4.157 4.320 -0.000 0.000 0.230 38 K C 0.796 177.360 176.600 -0.061 0.000 0.880 38 K CA 1.978 58.225 56.287 -0.066 0.000 1.043 38 K CB -0.330 32.123 32.500 -0.079 0.000 0.619 38 K HN 0.530 nan 8.250 nan 0.000 0.681 39 S N -0.222 115.443 115.700 -0.058 0.000 4.076 39 S HA 0.188 4.658 4.470 -0.000 0.000 0.087 39 S C -1.703 172.868 174.600 -0.048 0.000 0.859 39 S CA -0.308 57.862 58.200 -0.050 0.000 0.832 39 S CB -0.502 62.671 63.200 -0.045 0.000 1.029 39 S HN 0.514 nan 8.310 nan 0.000 0.728 40 R N 0.313 120.780 120.500 -0.054 0.000 4.682 40 R HA -0.040 4.300 4.340 -0.000 0.000 0.188 40 R C 0.468 176.719 176.300 -0.082 0.000 0.720 40 R CA 0.689 56.755 56.100 -0.056 0.000 0.803 40 R CB -1.657 28.617 30.300 -0.042 0.000 1.372 40 R HN 1.700 nan 8.270 nan 0.000 0.435 41 S N -2.601 113.047 115.700 -0.085 0.000 2.981 41 S HA -0.166 4.304 4.470 -0.000 0.000 0.274 41 S C -0.087 174.370 174.600 -0.238 0.000 1.297 41 S CA 1.739 59.861 58.200 -0.129 0.000 1.266 41 S CB -1.554 61.570 63.200 -0.126 0.000 1.542 41 S HN 1.762 nan 8.310 nan 0.000 0.674 42 G N 0.067 108.752 108.800 -0.192 0.000 2.760 42 G HA2 0.902 4.862 3.960 -0.000 0.000 0.296 42 G HA3 0.902 4.862 3.960 -0.000 0.000 0.296 42 G C -0.598 174.233 174.900 -0.116 0.000 1.427 42 G CA 0.426 45.390 45.100 -0.227 0.000 1.109 42 G HN 1.834 nan 8.290 nan 0.000 0.553 43 A N 0.473 123.245 122.820 -0.079 0.000 2.330 43 A HA 0.733 5.053 4.320 -0.000 0.000 0.294 43 A C 0.908 178.494 177.584 0.003 0.000 1.004 43 A CA 0.180 52.199 52.037 -0.030 0.000 0.569 43 A CB -0.426 18.558 19.000 -0.027 0.000 1.464 43 A HN 2.564 nan 8.150 nan 0.000 0.565 44 G N 0.013 108.820 108.800 0.012 0.000 2.386 44 G HA2 0.033 3.993 3.960 -0.000 0.000 0.286 44 G HA3 0.033 3.993 3.960 -0.000 0.000 0.286 44 G C 0.210 175.133 174.900 0.039 0.000 0.831 44 G CA 2.155 47.269 45.100 0.024 0.000 1.018 44 G HN 1.236 nan 8.290 nan 0.000 0.486 45 K N -1.184 119.249 120.400 0.054 0.000 2.491 45 K HA 0.653 4.973 4.320 -0.000 0.000 0.275 45 K C -0.818 175.843 176.600 0.103 0.000 0.982 45 K CA 0.007 56.340 56.287 0.078 0.000 0.794 45 K CB 0.945 33.502 32.500 0.095 0.000 1.488 45 K HN 1.003 nan 8.250 nan 0.000 0.360 46 G N -0.036 108.846 108.800 0.135 0.000 1.985 46 G HA2 0.582 4.542 3.960 -0.000 0.000 0.303 46 G HA3 0.582 4.542 3.960 -0.000 0.000 0.303 46 G C -0.547 174.480 174.900 0.211 0.000 1.730 46 G CA 0.377 45.587 45.100 0.184 0.000 1.057 46 G HN 0.771 nan 8.290 nan 0.000 0.515 47 A N 1.243 124.148 122.820 0.141 0.000 2.604 47 A HA 0.330 4.650 4.320 -0.000 0.000 0.157 47 A C 0.865 178.028 177.584 -0.702 0.000 1.680 47 A CA 0.074 51.868 52.037 -0.404 0.000 1.227 47 A CB -0.377 18.349 19.000 -0.456 0.000 1.493 47 A HN 0.673 nan 8.150 nan 0.000 0.453 48 F N 1.733 121.534 119.950 -0.250 0.000 2.753 48 F HA 0.196 4.723 4.527 -0.000 0.000 0.299 48 F C 1.143 176.935 175.800 -0.013 0.000 1.265 48 F CA 0.123 58.023 58.000 -0.166 0.000 1.453 48 F CB -1.387 37.575 39.000 -0.063 0.000 1.118 48 F HN 0.322 nan 8.300 nan 0.000 0.579 49 F N 0.629 120.653 119.950 0.123 0.000 1.464 49 F HA -0.446 4.081 4.527 -0.000 0.000 0.069 49 F C 1.618 177.460 175.800 0.071 0.000 0.170 49 F CA 1.203 59.246 58.000 0.072 0.000 0.310 49 F CB -0.458 38.561 39.000 0.031 0.000 0.716 49 F HN 0.040 nan 8.300 nan 0.000 0.666 50 E N -0.848 119.530 120.200 0.296 0.000 2.703 50 E HA 0.180 4.530 4.350 -0.000 0.000 0.214 50 E C 0.774 177.446 176.600 0.120 0.000 0.944 50 E CA 0.429 56.923 56.400 0.157 0.000 1.299 50 E CB 1.065 30.823 29.700 0.098 0.000 1.189 50 E HN 0.606 nan 8.360 nan 0.000 0.597 51 G N 0.982 109.873 108.800 0.151 0.000 3.198 51 G HA2 0.593 4.553 3.960 -0.000 0.000 0.203 51 G HA3 0.593 4.553 3.960 -0.000 0.000 0.203 51 G C 0.484 175.449 174.900 0.108 0.000 1.950 51 G CA 0.272 45.434 45.100 0.103 0.000 0.798 51 G HN 0.319 nan 8.290 nan 0.000 0.720 52 G N -1.327 107.542 108.800 0.114 0.000 2.619 52 G HA2 0.360 4.320 3.960 -0.000 0.000 0.686 52 G HA3 0.360 4.320 3.960 -0.000 0.000 0.686 52 G C -0.342 174.589 174.900 0.052 0.000 1.256 52 G CA 0.117 45.266 45.100 0.082 0.000 0.826 52 G HN 1.387 nan 8.290 nan 0.000 0.619 53 R N -0.610 119.912 120.500 0.036 0.000 2.903 53 R HA 0.717 5.057 4.340 -0.000 0.000 0.363 53 R C 0.674 176.984 176.300 0.017 0.000 1.161 53 R CA 0.346 56.462 56.100 0.026 0.000 1.109 53 R CB 0.423 30.738 30.300 0.025 0.000 1.399 53 R HN 1.199 nan 8.270 nan 0.000 0.587 54 S N -0.336 115.374 115.700 0.017 0.000 2.456 54 S HA 0.193 4.663 4.470 -0.000 0.000 0.282 54 S C 0.393 175.001 174.600 0.014 0.000 1.057 54 S CA -0.492 57.715 58.200 0.012 0.000 1.321 54 S CB 0.150 63.354 63.200 0.006 0.000 1.117 54 S HN 0.384 nan 8.310 nan 0.000 0.584 55 R N 1.863 122.374 120.500 0.019 0.000 4.624 55 R HA 0.429 4.769 4.340 -0.000 0.000 0.214 55 R C 0.399 176.710 176.300 0.019 0.000 2.026 55 R CA 0.585 56.697 56.100 0.021 0.000 1.676 55 R CB -0.538 29.779 30.300 0.028 0.000 1.291 55 R HN 0.487 nan 8.270 nan 0.000 0.739 56 L N -2.284 118.949 121.223 0.016 0.000 2.072 56 L HA -0.350 3.990 4.340 -0.000 0.000 0.487 56 L C 1.522 178.400 176.870 0.014 0.000 0.716 56 L CA 0.622 55.471 54.840 0.014 0.000 3.179 56 L CB -1.349 40.719 42.059 0.014 0.000 0.702 56 L HN 0.204 nan 8.230 nan 0.000 0.758 57 I N 0.751 121.331 120.570 0.017 0.000 2.094 57 I HA -0.270 3.900 4.170 -0.000 0.000 0.236 57 I C 1.898 178.024 176.117 0.014 0.000 1.016 57 I CA 2.336 63.645 61.300 0.016 0.000 1.294 57 I CB -1.309 36.703 38.000 0.020 0.000 1.006 57 I HN 0.490 nan 8.210 nan 0.000 0.397 58 A N -0.711 122.118 122.820 0.014 0.000 2.292 58 A HA 0.347 4.667 4.320 -0.000 0.000 0.265 58 A C 1.225 178.815 177.584 0.011 0.000 1.133 58 A CA 0.556 52.601 52.037 0.012 0.000 0.807 58 A CB 0.265 19.272 19.000 0.012 0.000 1.102 58 A HN 0.452 nan 8.150 nan 0.000 0.502 59 R N -3.342 117.164 120.500 0.010 0.000 3.569 59 R HA -0.168 4.172 4.340 -0.000 0.000 0.372 59 R C -0.349 175.957 176.300 0.010 0.000 0.548 59 R CA 1.423 57.529 56.100 0.009 0.000 1.528 59 R CB -2.261 28.044 30.300 0.009 0.000 1.868 59 R HN 0.466 nan 8.270 nan 0.000 0.376 60 L N 3.721 124.950 121.223 0.011 0.000 2.313 60 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 60 L C -1.549 175.328 176.870 0.012 0.000 1.092 60 L CA -1.645 53.201 54.840 0.011 0.000 0.831 60 L CB 0.352 42.417 42.059 0.011 0.000 1.159 60 L HN 0.080 nan 8.230 nan 0.000 0.442 61 P HA 0.266 nan 4.420 nan 0.000 0.271 61 P C -0.989 176.320 177.300 0.016 0.000 1.220 61 P CA -0.389 62.719 63.100 0.013 0.000 0.768 61 P CB 1.016 32.724 31.700 0.012 0.000 0.848 62 K N 1.651 122.062 120.400 0.019 0.000 2.880 62 K HA 0.193 4.513 4.320 -0.000 0.000 0.302 62 K C -0.516 176.101 176.600 0.029 0.000 1.135 62 K CA -0.598 55.703 56.287 0.023 0.000 0.917 62 K CB 1.087 33.600 32.500 0.021 0.000 1.387 62 K HN 0.423 nan 8.250 nan 0.000 0.380 63 R N 1.722 122.246 120.500 0.039 0.000 2.636 63 R HA 0.124 4.464 4.340 -0.000 0.000 0.259 63 R C 1.034 177.384 176.300 0.084 0.000 0.970 63 R CA 0.874 57.006 56.100 0.053 0.000 1.107 63 R CB 0.262 30.589 30.300 0.046 0.000 1.687 63 R HN 0.896 nan 8.270 nan 0.000 0.527 64 G N 2.186 111.035 108.800 0.080 0.000 2.808 64 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.470 64 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.470 64 G C 0.027 175.066 174.900 0.232 0.000 1.041 64 G CA 1.575 46.742 45.100 0.112 0.000 0.839 64 G HN 0.579 nan 8.290 nan 0.000 0.825 65 F N -0.288 119.665 119.950 0.005 0.000 2.693 65 F HA 0.253 4.780 4.527 -0.000 0.000 0.278 65 F C -1.252 174.552 175.800 0.006 0.000 0.866 65 F CA -0.329 57.674 58.000 0.005 0.000 1.108 65 F CB -0.477 38.526 39.000 0.005 0.000 1.392 65 F HN 0.685 nan 8.300 nan 0.000 0.742 66 N N 4.529 123.023 118.700 -0.343 0.000 2.529 66 N HA 0.241 4.981 4.740 -0.000 0.000 0.278 66 N C -0.565 174.585 175.510 -0.601 0.000 1.146 66 N CA 0.256 53.052 53.050 -0.424 0.000 0.980 66 N CB 1.285 39.680 38.487 -0.154 0.000 1.124 66 N HN 0.885 nan 8.380 nan 0.000 0.458 67 N N 1.736 120.133 118.700 -0.505 0.000 2.804 67 N HA 0.018 4.758 4.740 -0.000 0.000 0.250 67 N C -0.058 175.378 175.510 -0.123 0.000 1.024 67 N CA 0.573 53.431 53.050 -0.320 0.000 0.995 67 N CB 0.165 38.434 38.487 -0.363 0.000 1.690 67 N HN 0.305 nan 8.380 nan 0.000 0.515 68 V N 1.182 121.029 119.914 -0.113 0.000 5.831 68 V HA -0.197 3.923 4.120 -0.000 0.000 0.322 68 V C 1.470 177.554 176.094 -0.016 0.000 0.451 68 V CA 0.789 63.058 62.300 -0.052 0.000 0.687 68 V CB -2.460 29.340 31.823 -0.040 0.000 0.395 68 V HN 0.498 nan 8.190 nan 0.000 1.284 69 G N 0.433 109.229 108.800 -0.006 0.000 2.887 69 G HA2 0.086 4.046 3.960 -0.000 0.000 0.189 69 G HA3 0.086 4.046 3.960 -0.000 0.000 0.189 69 G C 0.398 175.324 174.900 0.043 0.000 1.467 69 G CA 1.396 46.513 45.100 0.029 0.000 0.818 69 G HN 0.728 nan 8.290 nan 0.000 0.641 70 T N -0.298 114.306 114.554 0.083 0.000 2.863 70 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 70 T C -0.814 173.976 174.700 0.149 0.000 1.009 70 T CA -0.315 61.848 62.100 0.105 0.000 0.989 70 T CB 1.948 70.936 68.868 0.201 0.000 1.004 70 T HN 0.224 nan 8.240 nan 0.000 0.455 71 T N 2.961 117.563 114.554 0.080 0.000 2.791 71 T HA 0.448 4.798 4.350 -0.000 0.000 0.288 71 T C -0.873 173.871 174.700 0.074 0.000 0.999 71 T CA -0.470 61.694 62.100 0.107 0.000 0.952 71 T CB 0.129 69.020 68.868 0.038 0.000 0.938 71 T HN 0.359 nan 8.240 nan 0.000 0.444 72 Y N 1.784 122.085 120.300 0.002 0.000 2.301 72 Y HA 0.350 4.900 4.550 -0.000 0.000 0.328 72 Y C 0.957 176.861 175.900 0.006 0.000 1.242 72 Y CA -1.047 57.056 58.100 0.006 0.000 1.323 72 Y CB 0.607 39.071 38.460 0.007 0.000 1.266 72 Y HN 0.503 nan 8.280 nan 0.000 0.527 73 E N 1.173 121.422 120.200 0.080 0.000 1.963 73 E HA 0.262 4.612 4.350 -0.000 0.000 0.274 73 E C -1.003 175.649 176.600 0.088 0.000 1.061 73 E CA -0.274 56.160 56.400 0.057 0.000 0.847 73 E CB 0.344 30.053 29.700 0.014 0.000 1.083 73 E HN 0.273 nan 8.360 nan 0.000 0.402 74 V N 4.173 124.135 119.914 0.081 0.000 2.434 74 V HA -0.005 4.115 4.120 -0.000 0.000 0.281 74 V C 0.059 176.184 176.094 0.051 0.000 1.005 74 V CA -0.066 62.275 62.300 0.068 0.000 1.089 74 V CB 0.350 32.203 31.823 0.050 0.000 0.978 74 V HN 0.370 nan 8.190 nan 0.000 0.474 75 V N 6.666 126.612 119.914 0.054 0.000 2.275 75 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 75 V C 0.526 176.642 176.094 0.038 0.000 1.028 75 V CA -0.738 61.589 62.300 0.044 0.000 0.810 75 V CB 0.951 32.804 31.823 0.049 0.000 1.043 75 V HN 0.899 nan 8.190 nan 0.000 0.453 76 K N 2.470 122.888 120.400 0.029 0.000 2.402 76 K HA 0.036 4.356 4.320 -0.000 0.000 0.265 76 K C 0.983 177.596 176.600 0.022 0.000 0.978 76 K CA -0.263 56.038 56.287 0.023 0.000 0.913 76 K CB 0.514 33.025 32.500 0.018 0.000 0.954 76 K HN 0.400 nan 8.250 nan 0.000 0.511 77 L N 2.540 123.773 121.223 0.018 0.000 2.023 77 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 77 L C 2.425 179.303 176.870 0.013 0.000 1.073 77 L CA 2.235 57.084 54.840 0.016 0.000 0.745 77 L CB -1.013 41.054 42.059 0.013 0.000 0.900 77 L HN 0.925 nan 8.230 nan 0.000 0.435 78 S N -1.384 114.322 115.700 0.010 0.000 2.465 78 S HA -0.229 4.241 4.470 -0.000 0.000 0.241 78 S C 1.764 176.369 174.600 0.008 0.000 1.000 78 S CA 0.867 59.072 58.200 0.007 0.000 0.964 78 S CB -0.458 62.746 63.200 0.006 0.000 0.763 78 S HN 0.514 nan 8.310 nan 0.000 0.512 79 Q N 1.061 120.868 119.800 0.012 0.000 2.124 79 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 79 Q C 2.189 178.197 176.000 0.012 0.000 0.977 79 Q CA 1.260 57.072 55.803 0.014 0.000 0.850 79 Q CB -0.645 28.105 28.738 0.019 0.000 0.901 79 Q HN 0.576 nan 8.270 nan 0.000 0.429 80 L N -0.120 121.110 121.223 0.012 0.000 2.116 80 L HA -0.062 4.278 4.340 -0.000 0.000 0.200 80 L C 1.780 178.650 176.870 -0.000 0.000 1.084 80 L CA 0.522 55.366 54.840 0.007 0.000 0.766 80 L CB -0.142 41.923 42.059 0.011 0.000 0.930 80 L HN 0.197 nan 8.230 nan 0.000 0.453 81 Q N -0.359 119.441 119.800 0.001 0.000 2.577 81 Q HA -0.131 4.209 4.340 -0.000 0.000 0.183 81 Q C 0.612 176.611 176.000 -0.003 0.000 1.167 81 Q CA 0.720 56.521 55.803 -0.003 0.000 1.234 81 Q CB 0.106 28.843 28.738 -0.001 0.000 1.569 81 Q HN 0.262 nan 8.270 nan 0.000 0.656 82 D N -1.634 118.764 120.400 -0.003 0.000 4.565 82 D HA -0.271 4.369 4.640 -0.000 0.000 0.225 82 D C -0.293 176.004 176.300 -0.005 0.000 0.678 82 D CA 2.377 56.376 54.000 -0.003 0.000 1.701 82 D CB -0.997 39.802 40.800 -0.001 0.000 1.028 82 D HN 0.310 nan 8.370 nan 0.000 0.400 83 L N -0.510 120.711 121.223 -0.004 0.000 2.664 83 L HA 0.457 4.797 4.340 -0.000 0.000 0.253 83 L C -0.075 176.790 176.870 -0.008 0.000 1.293 83 L CA -0.660 54.176 54.840 -0.006 0.000 1.280 83 L CB 0.604 42.661 42.059 -0.002 0.000 1.993 83 L HN 0.361 nan 8.230 nan 0.000 0.577 84 E N 1.929 122.124 120.200 -0.008 0.000 6.621 84 E HA -0.144 4.206 4.350 -0.000 0.000 0.289 84 E C -1.481 175.103 176.600 -0.027 0.000 1.257 84 E CA 0.234 56.628 56.400 -0.011 0.000 1.311 84 E CB -0.514 29.184 29.700 -0.004 0.000 0.936 84 E HN 0.454 nan 8.360 nan 0.000 0.298 85 D N 3.268 123.648 120.400 -0.034 0.000 2.352 85 D HA 0.036 4.676 4.640 -0.000 0.000 0.245 85 D C 0.171 176.418 176.300 -0.089 0.000 1.224 85 D CA -0.026 53.941 54.000 -0.055 0.000 0.879 85 D CB 0.547 41.318 40.800 -0.048 0.000 1.057 85 D HN 0.196 nan 8.370 nan 0.000 0.491 86 T N 1.824 116.307 114.554 -0.118 0.000 2.472 86 T HA -0.162 4.188 4.350 -0.000 0.000 0.459 86 T C 1.458 176.016 174.700 -0.237 0.000 0.795 86 T CA 0.839 62.822 62.100 -0.195 0.000 3.925 86 T CB -1.038 67.655 68.868 -0.291 0.000 0.575 86 T HN 0.508 nan 8.240 nan 0.000 0.203 87 T N -0.572 113.922 114.554 -0.100 0.000 3.228 87 T HA 0.182 4.532 4.350 -0.000 0.000 0.261 87 T C 0.594 175.344 174.700 0.084 0.000 1.171 87 T CA -0.372 61.716 62.100 -0.020 0.000 1.056 87 T CB -0.768 68.111 68.868 0.018 0.000 0.938 87 T HN 0.654 nan 8.240 nan 0.000 0.539 88 F N 1.462 121.378 119.950 -0.056 0.000 2.148 88 F HA -0.198 4.329 4.527 -0.000 0.000 0.506 88 F C 0.395 176.127 175.800 -0.113 0.000 1.272 88 F CA -0.617 57.324 58.000 -0.098 0.000 1.627 88 F CB -0.586 38.356 39.000 -0.097 0.000 2.597 88 F HN 0.086 nan 8.300 nan 0.000 0.725 89 D N 3.460 123.944 120.400 0.139 0.000 2.096 89 D HA -0.000 4.640 4.640 -0.000 0.000 0.207 89 D C 1.689 177.954 176.300 -0.059 0.000 0.976 89 D CA 1.679 55.691 54.000 0.019 0.000 0.875 89 D CB -0.102 40.694 40.800 -0.006 0.000 1.009 89 D HN 0.672 nan 8.370 nan 0.000 0.449 90 R N -0.138 120.184 120.500 -0.296 0.000 1.619 90 R HA -0.233 4.107 4.340 -0.000 0.000 0.059 90 R C 0.133 176.443 176.300 0.016 0.000 0.951 90 R CA 2.276 58.215 56.100 -0.267 0.000 1.904 90 R CB -1.442 28.712 30.300 -0.244 0.000 0.286 90 R HN 0.488 nan 8.270 nan 0.000 0.719 91 D N -2.964 117.433 120.400 -0.004 0.000 4.220 91 D HA -0.001 4.639 4.640 -0.000 0.000 0.196 91 D C 0.009 176.309 176.300 0.000 0.000 0.597 91 D CA 0.781 54.795 54.000 0.024 0.000 0.671 91 D CB -0.595 40.227 40.800 0.037 0.000 1.694 91 D HN 0.430 nan 8.370 nan 0.000 0.159 92 T N 0.042 114.586 114.554 -0.017 0.000 3.236 92 T HA 0.234 4.584 4.350 -0.000 0.000 0.146 92 T C 1.789 176.488 174.700 -0.002 0.000 0.898 92 T CA 0.326 62.414 62.100 -0.021 0.000 0.882 92 T CB 0.112 68.943 68.868 -0.062 0.000 1.609 92 T HN -0.031 nan 8.240 nan 0.000 0.316 93 L N 2.187 123.393 121.223 -0.028 0.000 2.251 93 L HA -0.373 3.967 4.340 -0.000 0.000 0.226 93 L C 2.743 179.655 176.870 0.070 0.000 1.103 93 L CA 2.424 57.266 54.840 0.003 0.000 0.827 93 L CB -1.075 41.004 42.059 0.033 0.000 0.907 93 L HN 0.624 nan 8.230 nan 0.000 0.449 94 E N 0.034 120.269 120.200 0.059 0.000 2.169 94 E HA -0.337 4.013 4.350 -0.000 0.000 0.202 94 E C 2.059 178.711 176.600 0.088 0.000 1.016 94 E CA 1.385 57.824 56.400 0.066 0.000 0.817 94 E CB -0.476 29.254 29.700 0.050 0.000 0.736 94 E HN 0.636 nan 8.360 nan 0.000 0.462 95 A N 1.591 124.475 122.820 0.108 0.000 1.837 95 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 95 A C 2.082 179.785 177.584 0.199 0.000 1.210 95 A CA 1.746 53.870 52.037 0.145 0.000 0.632 95 A CB -1.274 17.840 19.000 0.190 0.000 0.843 95 A HN 0.330 nan 8.150 nan 0.000 0.448 96 Y N 0.525 120.828 120.300 0.006 0.000 2.241 96 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 96 Y C 2.641 178.546 175.900 0.008 0.000 1.166 96 Y CA 1.622 59.726 58.100 0.006 0.000 1.203 96 Y CB -0.493 37.971 38.460 0.008 0.000 0.977 96 Y HN 0.314 nan 8.280 nan 0.000 0.529 97 R N -0.769 119.836 120.500 0.174 0.000 2.127 97 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 97 R C -0.161 176.173 176.300 0.058 0.000 1.134 97 R CA 1.259 57.417 56.100 0.095 0.000 0.975 97 R CB -0.351 29.993 30.300 0.074 0.000 0.865 97 R HN 0.238 nan 8.270 nan 0.000 0.447 98 L N -1.316 119.940 121.223 0.055 0.000 1.090 98 L HA -0.129 4.211 4.340 -0.000 0.000 0.628 98 L C -1.317 175.568 176.870 0.026 0.000 1.035 98 L CA 0.061 54.916 54.840 0.024 0.000 1.318 98 L CB -0.465 41.599 42.059 0.008 0.000 2.193 98 L HN -0.032 nan 8.230 nan 0.000 1.066 99 V N 2.104 122.035 119.914 0.028 0.000 5.714 99 V HA 0.246 4.366 4.120 -0.000 0.000 0.625 99 V C 0.358 176.466 176.094 0.024 0.000 1.821 99 V CA 0.110 62.425 62.300 0.025 0.000 3.295 99 V CB -0.208 31.634 31.823 0.032 0.000 0.189 99 V HN 0.804 nan 8.190 nan 0.000 0.541 100 R N 0.079 120.589 120.500 0.017 0.000 2.893 100 R HA 0.548 4.888 4.340 -0.000 0.000 0.243 100 R C 0.713 177.016 176.300 0.005 0.000 1.481 100 R CA -0.496 55.613 56.100 0.015 0.000 1.250 100 R CB 0.504 30.808 30.300 0.006 0.000 1.213 100 R HN 0.315 nan 8.270 nan 0.000 0.609 101 R N 1.927 122.428 120.500 0.003 0.000 2.195 101 R HA 0.126 4.466 4.340 -0.000 0.000 0.197 101 R C 0.050 176.342 176.300 -0.013 0.000 0.990 101 R CA 0.280 56.376 56.100 -0.007 0.000 1.048 101 R CB 0.019 30.313 30.300 -0.009 0.000 0.997 101 R HN 0.603 nan 8.270 nan 0.000 0.502 102 K N -0.322 120.070 120.400 -0.012 0.000 1.929 102 K HA -0.376 3.944 4.320 -0.000 0.000 0.545 102 K C 0.518 177.099 176.600 -0.031 0.000 1.695 102 K CA 1.137 57.414 56.287 -0.017 0.000 1.020 102 K CB -0.692 31.802 32.500 -0.009 0.000 1.614 102 K HN 0.255 nan 8.250 nan 0.000 0.730 103 N N 0.219 118.900 118.700 -0.031 0.000 2.115 103 N HA -0.325 4.415 4.740 -0.000 0.000 0.223 103 N C -0.320 175.152 175.510 -0.062 0.000 0.707 103 N CA 2.787 55.814 53.050 -0.038 0.000 3.505 103 N CB -0.396 38.073 38.487 -0.030 0.000 0.773 103 N HN 0.515 nan 8.380 nan 0.000 0.370 104 R N 0.379 120.831 120.500 -0.081 0.000 2.719 104 R HA 0.459 4.799 4.340 -0.000 0.000 0.233 104 R C -1.735 174.446 176.300 -0.199 0.000 1.257 104 R CA -1.063 54.953 56.100 -0.140 0.000 1.109 104 R CB 0.368 30.590 30.300 -0.130 0.000 1.447 104 R HN 0.247 nan 8.270 nan 0.000 0.537 105 P HA 0.066 nan 4.420 nan 0.000 0.323 105 P C -0.619 176.537 177.300 -0.240 0.000 1.435 105 P CA 0.226 63.072 63.100 -0.423 0.000 0.853 105 P CB 0.351 31.427 31.700 -1.041 0.000 2.066 106 V N -1.820 118.000 119.914 -0.158 0.000 2.857 106 V HA 0.192 4.312 4.120 -0.000 0.000 0.267 106 V C -0.334 175.872 176.094 0.188 0.000 1.193 106 V CA -0.756 61.562 62.300 0.031 0.000 0.933 106 V CB 0.938 32.783 31.823 0.036 0.000 1.073 106 V HN 0.423 nan 8.190 nan 0.000 0.479 107 K N 3.360 123.926 120.400 0.276 0.000 2.095 107 K HA 0.849 5.169 4.320 -0.000 0.000 0.252 107 K C -0.979 175.697 176.600 0.126 0.000 0.977 107 K CA -0.618 55.821 56.287 0.253 0.000 0.900 107 K CB 1.890 34.529 32.500 0.231 0.000 1.060 107 K HN 0.591 nan 8.250 nan 0.000 0.449 108 L N 4.973 126.248 121.223 0.086 0.000 2.325 108 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 108 L C -1.791 175.102 176.870 0.038 0.000 1.004 108 L CA -0.273 54.602 54.840 0.060 0.000 0.823 108 L CB 0.825 42.919 42.059 0.059 0.000 1.236 108 L HN 0.607 nan 8.230 nan 0.000 0.415 109 L N 4.373 125.616 121.223 0.032 0.000 2.354 109 L HA 0.750 5.090 4.340 -0.000 0.000 0.264 109 L C 0.020 176.900 176.870 0.017 0.000 1.008 109 L CA -1.122 53.730 54.840 0.019 0.000 0.819 109 L CB 2.010 44.079 42.059 0.017 0.000 1.339 109 L HN 0.704 nan 8.230 nan 0.000 0.420 110 A N 0.956 123.782 122.820 0.011 0.000 2.922 110 A HA 0.481 4.801 4.320 -0.000 0.000 0.298 110 A C 0.519 178.108 177.584 0.008 0.000 1.588 110 A CA -0.183 51.860 52.037 0.009 0.000 1.288 110 A CB -0.023 18.981 19.000 0.007 0.000 1.130 110 A HN 0.770 nan 8.150 nan 0.000 0.557 111 S N 1.263 116.969 115.700 0.009 0.000 2.748 111 S HA 0.247 4.717 4.470 -0.000 0.000 0.241 111 S C 1.371 175.975 174.600 0.007 0.000 1.064 111 S CA 0.495 58.700 58.200 0.008 0.000 0.892 111 S CB -0.162 63.043 63.200 0.009 0.000 0.810 111 S HN 0.871 nan 8.310 nan 0.000 0.555 112 G N 1.232 110.037 108.800 0.008 0.000 2.594 112 G HA2 0.468 4.428 3.960 -0.000 0.000 0.243 112 G HA3 0.468 4.428 3.960 -0.000 0.000 0.243 112 G C -0.817 174.086 174.900 0.005 0.000 1.229 112 G CA -0.094 45.010 45.100 0.006 0.000 0.843 112 G HN 0.361 nan 8.290 nan 0.000 0.578 113 E N 0.434 120.636 120.200 0.003 0.000 2.349 113 E HA 0.329 4.679 4.350 -0.000 0.000 0.290 113 E C -0.215 176.386 176.600 0.001 0.000 0.901 113 E CA -0.435 55.967 56.400 0.003 0.000 0.800 113 E CB 1.995 31.696 29.700 0.002 0.000 1.303 113 E HN 0.376 nan 8.360 nan 0.000 0.397 114 I N 1.156 121.726 120.570 0.000 0.000 5.294 114 I HA 0.058 4.228 4.170 -0.000 0.000 0.370 114 I C -0.677 175.439 176.117 -0.002 0.000 1.158 114 I CA 0.362 61.661 61.300 -0.001 0.000 1.569 114 I CB 0.878 38.877 38.000 -0.002 0.000 1.944 114 I HN 0.532 nan 8.210 nan 0.000 0.654 115 S N 1.639 117.338 115.700 -0.001 0.000 3.155 115 S HA -0.112 4.358 4.470 -0.000 0.000 0.857 115 S C -0.434 174.163 174.600 -0.004 0.000 1.046 115 S CA 0.962 59.161 58.200 -0.001 0.000 1.228 115 S CB -0.020 63.179 63.200 -0.001 0.000 0.867 115 S HN 0.838 nan 8.310 nan 0.000 0.250 116 R N 2.176 122.674 120.500 -0.005 0.000 3.288 116 R HA 0.535 4.875 4.340 -0.000 0.000 0.284 116 R C -1.702 174.592 176.300 -0.008 0.000 0.967 116 R CA -0.233 55.862 56.100 -0.009 0.000 0.836 116 R CB -0.250 30.042 30.300 -0.013 0.000 1.344 116 R HN 1.680 nan 8.270 nan 0.000 0.534 117 A N 1.696 124.508 122.820 -0.013 0.000 2.260 117 A HA 0.636 4.956 4.320 -0.000 0.000 0.308 117 A C -0.473 177.098 177.584 -0.023 0.000 1.254 117 A CA -0.055 51.974 52.037 -0.012 0.000 0.874 117 A CB 0.670 19.662 19.000 -0.013 0.000 1.153 117 A HN 1.085 nan 8.150 nan 0.000 0.527 118 V N 0.054 119.961 119.914 -0.012 0.000 2.852 118 V HA 0.634 4.754 4.120 -0.000 0.000 0.300 118 V C -0.439 175.664 176.094 0.015 0.000 1.205 118 V CA -0.610 61.677 62.300 -0.021 0.000 0.940 118 V CB 1.217 33.025 31.823 -0.025 0.000 1.047 118 V HN 0.626 nan 8.190 nan 0.000 0.429 119 T N 3.904 118.477 114.554 0.031 0.000 2.743 119 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 119 T C -0.064 174.741 174.700 0.175 0.000 0.972 119 T CA -0.304 61.867 62.100 0.119 0.000 0.967 119 T CB 1.248 70.222 68.868 0.177 0.000 0.926 119 T HN 0.750 nan 8.240 nan 0.000 0.459 120 V N 3.742 123.779 119.914 0.204 0.000 2.612 120 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 120 V C 0.386 176.732 176.094 0.420 0.000 1.046 120 V CA -0.825 61.610 62.300 0.224 0.000 0.946 120 V CB 1.287 33.186 31.823 0.127 0.000 1.003 120 V HN 0.964 nan 8.190 nan 0.000 0.459 121 H N 1.535 120.647 119.070 0.069 0.000 2.502 121 H HA 0.299 4.855 4.556 -0.000 0.000 0.268 121 H C 0.192 175.549 175.328 0.048 0.000 1.177 121 H CA -0.661 55.420 56.048 0.055 0.000 0.961 121 H CB 1.097 30.889 29.762 0.050 0.000 1.737 121 H HN 0.609 nan 8.280 nan 0.000 0.569 122 V N -1.388 118.621 119.914 0.159 0.000 3.032 122 V HA -0.088 4.032 4.120 -0.000 0.000 0.307 122 V C 1.301 177.458 176.094 0.104 0.000 1.097 122 V CA 0.084 62.453 62.300 0.116 0.000 1.191 122 V CB 1.296 33.181 31.823 0.103 0.000 0.964 122 V HN 0.398 nan 8.190 nan 0.000 0.494 123 D N 1.817 122.277 120.400 0.100 0.000 2.347 123 D HA 0.240 4.880 4.640 -0.000 0.000 0.215 123 D C 0.416 176.807 176.300 0.152 0.000 0.976 123 D CA 1.253 55.311 54.000 0.096 0.000 0.884 123 D CB 0.671 41.503 40.800 0.053 0.000 0.915 123 D HN 1.096 nan 8.370 nan 0.000 0.526 124 A N -0.755 122.170 122.820 0.176 0.000 2.608 124 A HA 0.700 5.020 4.320 -0.000 0.000 0.292 124 A C -1.548 176.096 177.584 0.101 0.000 1.066 124 A CA -0.048 52.087 52.037 0.164 0.000 0.676 124 A CB 1.409 20.584 19.000 0.291 0.000 1.277 124 A HN 0.138 nan 8.150 nan 0.000 0.413 125 A N 0.137 122.982 122.820 0.041 0.000 2.610 125 A HA 0.914 5.234 4.320 -0.000 0.000 0.291 125 A C 0.005 177.585 177.584 -0.006 0.000 1.086 125 A CA 0.238 52.291 52.037 0.026 0.000 0.677 125 A CB 0.739 19.761 19.000 0.036 0.000 1.278 125 A HN 2.426 nan 8.150 nan 0.000 0.414 126 S N 0.317 116.012 115.700 -0.007 0.000 2.713 126 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 126 S C 1.340 175.934 174.600 -0.010 0.000 1.168 126 S CA 0.198 58.387 58.200 -0.019 0.000 0.994 126 S CB 1.034 64.222 63.200 -0.020 0.000 1.054 126 S HN 2.174 nan 8.310 nan 0.000 0.555 127 A N 1.524 124.337 122.820 -0.013 0.000 1.873 127 A HA 0.162 4.482 4.320 -0.000 0.000 0.211 127 A C 2.383 179.966 177.584 -0.002 0.000 1.218 127 A CA 1.921 53.953 52.037 -0.008 0.000 0.659 127 A CB -1.873 17.121 19.000 -0.009 0.000 0.853 127 A HN 1.706 nan 8.150 nan 0.000 0.466 128 A N -0.817 122.001 122.820 -0.002 0.000 2.234 128 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 128 A C 2.221 179.808 177.584 0.004 0.000 1.167 128 A CA 1.966 54.003 52.037 0.001 0.000 0.698 128 A CB -0.984 18.015 19.000 -0.000 0.000 0.779 128 A HN 1.168 nan 8.150 nan 0.000 0.475 129 A N 0.532 123.355 122.820 0.004 0.000 1.841 129 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 129 A C 2.073 179.666 177.584 0.014 0.000 1.195 129 A CA 1.507 53.550 52.037 0.010 0.000 0.611 129 A CB -0.550 18.457 19.000 0.011 0.000 0.835 129 A HN 0.515 nan 8.150 nan 0.000 0.443 130 I N -0.446 120.132 120.570 0.013 0.000 2.133 130 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 130 I C 1.040 177.164 176.117 0.012 0.000 1.074 130 I CA 1.131 62.440 61.300 0.016 0.000 1.342 130 I CB -0.560 37.448 38.000 0.012 0.000 1.053 130 I HN 0.155 nan 8.210 nan 0.000 0.404 131 K N 1.746 122.151 120.400 0.008 0.000 3.443 131 K HA 0.056 4.376 4.320 -0.000 0.000 0.290 131 K C 0.608 177.211 176.600 0.006 0.000 0.785 131 K CA 0.452 56.743 56.287 0.006 0.000 1.004 131 K CB -0.214 32.288 32.500 0.003 0.000 1.084 131 K HN 0.476 nan 8.250 nan 0.000 0.366 132 A N -1.048 121.778 122.820 0.009 0.000 2.004 132 A HA 0.025 4.345 4.320 -0.000 0.000 0.175 132 A C 1.487 179.077 177.584 0.010 0.000 1.902 132 A CA -0.247 51.795 52.037 0.008 0.000 1.457 132 A CB 0.287 19.292 19.000 0.008 0.000 1.593 132 A HN 0.088 nan 8.150 nan 0.000 0.363 133 V N 0.999 120.921 119.914 0.014 0.000 2.239 133 V HA -0.184 3.936 4.120 -0.000 0.000 0.236 133 V C 2.176 178.279 176.094 0.015 0.000 1.040 133 V CA 2.205 64.515 62.300 0.017 0.000 0.996 133 V CB -1.312 30.527 31.823 0.026 0.000 0.640 133 V HN 0.579 nan 8.190 nan 0.000 0.456 134 E N 1.244 121.454 120.200 0.017 0.000 2.147 134 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 134 E C 1.907 178.513 176.600 0.010 0.000 1.005 134 E CA 1.418 57.827 56.400 0.014 0.000 0.810 134 E CB -0.476 29.232 29.700 0.014 0.000 0.736 134 E HN 0.587 nan 8.360 nan 0.000 0.460 135 A N 0.151 122.976 122.820 0.008 0.000 2.265 135 A HA 0.151 4.471 4.320 -0.000 0.000 0.203 135 A C 1.404 178.990 177.584 0.004 0.000 1.285 135 A CA 1.141 53.182 52.037 0.006 0.000 0.839 135 A CB -0.389 18.614 19.000 0.005 0.000 0.758 135 A HN 0.278 nan 8.150 nan 0.000 0.502 136 A N -2.418 120.405 122.820 0.005 0.000 2.500 136 A HA 0.513 4.833 4.320 -0.000 0.000 0.210 136 A C 0.841 178.426 177.584 0.002 0.000 1.342 136 A CA 0.736 52.775 52.037 0.002 0.000 1.079 136 A CB -0.545 18.456 19.000 0.002 0.000 1.112 136 A HN 2.177 nan 8.150 nan 0.000 0.470 137 G N -1.156 107.646 108.800 0.005 0.000 2.906 137 G HA2 0.614 4.574 3.960 -0.000 0.000 0.686 137 G HA3 0.614 4.574 3.960 -0.000 0.000 0.686 137 G C 0.603 175.509 174.900 0.010 0.000 1.170 137 G CA 0.427 45.531 45.100 0.005 0.000 0.775 137 G HN 2.587 nan 8.290 nan 0.000 0.630 138 G N 0.044 108.854 108.800 0.018 0.000 2.459 138 G HA2 0.512 4.472 3.960 -0.000 0.000 0.685 138 G HA3 0.512 4.472 3.960 -0.000 0.000 0.685 138 G C -0.668 174.258 174.900 0.043 0.000 1.303 138 G CA 0.200 45.319 45.100 0.032 0.000 0.907 138 G HN 1.606 nan 8.290 nan 0.000 0.632 139 R N 0.307 120.848 120.500 0.068 0.000 2.502 139 R HA 0.599 4.939 4.340 -0.000 0.000 0.300 139 R C -0.353 175.990 176.300 0.072 0.000 0.984 139 R CA -0.722 55.413 56.100 0.058 0.000 0.882 139 R CB 1.806 32.135 30.300 0.049 0.000 1.180 139 R HN 0.593 nan 8.270 nan 0.000 0.444 140 V N 5.044 124.985 119.914 0.047 0.000 2.555 140 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 140 V C -0.138 175.960 176.094 0.007 0.000 1.044 140 V CA -0.207 62.122 62.300 0.049 0.000 1.026 140 V CB 1.467 33.312 31.823 0.037 0.000 0.981 140 V HN 0.471 nan 8.190 nan 0.000 0.480 141 V N 6.987 126.893 119.914 -0.013 0.000 2.357 141 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 141 V C -0.193 175.870 176.094 -0.051 0.000 1.015 141 V CA -0.445 61.792 62.300 -0.105 0.000 0.827 141 V CB 1.062 32.655 31.823 -0.383 0.000 1.018 141 V HN 0.637 nan 8.190 nan 0.000 0.432 142 L N 4.987 126.195 121.223 -0.024 0.000 2.357 142 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 142 L C -2.093 174.773 176.870 -0.007 0.000 1.080 142 L CA -1.792 53.050 54.840 0.004 0.000 0.803 142 L CB 0.402 42.471 42.059 0.016 0.000 1.174 142 L HN 0.353 nan 8.230 nan 0.000 0.443 143 P HA 0.111 nan 4.420 nan 0.000 0.268 143 P C -0.414 176.888 177.300 0.003 0.000 1.205 143 P CA -0.230 62.872 63.100 0.004 0.000 0.771 143 P CB 0.522 32.231 31.700 0.016 0.000 0.858 144 E N 0.000 120.198 120.200 -0.003 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 144 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440