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 3dll_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 0.000 175.327 175.328 -0.001 0.000 0.993 4 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 5 D N 0.916 121.415 120.400 0.166 0.000 3.955 5 D HA -0.211 4.429 4.640 0.000 0.000 0.201 5 D C -0.413 175.927 176.300 0.067 0.000 1.010 5 D CA 2.096 56.143 54.000 0.078 0.000 2.311 5 D CB -0.953 39.864 40.800 0.029 0.000 1.173 5 D HN 0.344 nan 8.370 nan 0.000 0.455 6 L N 0.480 121.736 121.223 0.055 0.000 4.338 6 L HA 0.387 4.727 4.340 0.000 0.000 0.261 6 L C -1.897 174.989 176.870 0.027 0.000 1.038 6 L CA -0.086 54.776 54.840 0.036 0.000 1.142 6 L CB 0.810 42.884 42.059 0.025 0.000 1.928 6 L HN 0.391 nan 8.230 nan 0.000 0.545 7 K N 5.094 125.508 120.400 0.024 0.000 2.556 7 K HA 0.310 4.630 4.320 0.000 0.000 0.322 7 K C -2.846 173.762 176.600 0.014 0.000 1.420 7 K CA -0.520 55.778 56.287 0.017 0.000 1.044 7 K CB 0.389 32.901 32.500 0.019 0.000 1.427 7 K HN 0.446 nan 8.250 nan 0.000 0.509 8 P HA -0.100 nan 4.420 nan 0.000 0.261 8 P C -0.041 177.262 177.300 0.006 0.000 1.297 8 P CA 0.548 63.652 63.100 0.006 0.000 0.757 8 P CB -0.726 30.976 31.700 0.004 0.000 1.149 9 T N -0.721 113.837 114.554 0.008 0.000 1.801 9 T HA -0.143 4.207 4.350 0.000 0.000 0.529 9 T C -2.288 172.415 174.700 0.005 0.000 0.987 9 T CA -0.657 61.447 62.100 0.007 0.000 2.708 9 T CB -1.180 67.693 68.868 0.009 0.000 1.601 9 T HN 0.214 nan 8.240 nan 0.000 0.383 10 P HA 0.617 nan 4.420 nan 0.000 0.278 10 P C 0.853 178.154 177.300 0.002 0.000 1.238 10 P CA 0.533 63.634 63.100 0.002 0.000 0.794 10 P CB 1.342 33.043 31.700 0.002 0.000 0.955 11 G N 0.376 109.176 108.800 0.001 0.000 2.480 11 G HA2 -0.140 3.820 3.960 0.000 0.000 0.109 11 G HA3 -0.140 3.820 3.960 0.000 0.000 0.109 11 G C 0.970 175.870 174.900 0.001 0.000 1.172 11 G CA 0.334 45.435 45.100 0.001 0.000 1.091 11 G HN 0.368 nan 8.290 nan 0.000 0.464 12 S N 0.579 116.279 115.700 0.000 0.000 2.428 12 S HA -0.216 4.254 4.470 0.000 0.000 0.240 12 S C 1.743 176.343 174.600 -0.000 0.000 1.036 12 S CA 2.364 60.563 58.200 -0.000 0.000 1.009 12 S CB -0.352 62.848 63.200 -0.000 0.000 0.803 12 S HN 0.810 nan 8.310 nan 0.000 0.486 13 R N -0.518 119.982 120.500 0.000 0.000 3.039 13 R HA 0.400 4.740 4.340 0.000 0.000 0.336 13 R C 0.368 176.668 176.300 0.000 0.000 1.258 13 R CA -0.253 55.847 56.100 -0.000 0.000 1.125 13 R CB 0.199 30.499 30.300 0.000 0.000 1.427 13 R HN 0.141 nan 8.270 nan 0.000 0.588 14 K N 0.313 120.713 120.400 -0.000 0.000 2.570 14 K HA 0.015 4.335 4.320 0.000 0.000 0.201 14 K C -0.840 175.760 176.600 -0.000 0.000 1.730 14 K CA 0.042 56.329 56.287 0.000 0.000 1.034 14 K CB 0.291 32.791 32.500 0.001 0.000 1.471 14 K HN 0.243 nan 8.250 nan 0.000 0.608 15 D N 1.727 122.127 120.400 -0.001 0.000 2.367 15 D HA 0.078 4.718 4.640 0.000 0.000 0.255 15 D C 0.251 176.550 176.300 -0.001 0.000 1.300 15 D CA 0.219 54.219 54.000 -0.001 0.000 0.959 15 D CB 0.448 41.248 40.800 -0.001 0.000 1.064 15 D HN 0.162 nan 8.370 nan 0.000 0.509 16 R N 2.366 122.865 120.500 -0.001 0.000 2.716 16 R HA 0.404 4.744 4.340 0.000 0.000 0.202 16 R C 0.627 176.926 176.300 -0.002 0.000 1.114 16 R CA -0.546 55.553 56.100 -0.001 0.000 1.084 16 R CB 0.406 30.706 30.300 -0.001 0.000 1.282 16 R HN 0.356 nan 8.270 nan 0.000 0.506 17 K N 0.774 121.173 120.400 -0.002 0.000 2.177 17 K HA 0.304 4.624 4.320 0.000 0.000 0.238 17 K C 0.788 177.387 176.600 -0.002 0.000 1.015 17 K CA -0.606 55.679 56.287 -0.002 0.000 0.922 17 K CB 0.835 33.334 32.500 -0.002 0.000 1.127 17 K HN 0.260 nan 8.250 nan 0.000 0.469 18 R N 0.392 120.891 120.500 -0.002 0.000 2.335 18 R HA 0.077 4.417 4.340 0.000 0.000 0.223 18 R C -0.545 175.754 176.300 -0.002 0.000 0.940 18 R CA 0.014 56.113 56.100 -0.002 0.000 1.086 18 R CB -0.188 30.110 30.300 -0.002 0.000 1.073 18 R HN 0.355 nan 8.270 nan 0.000 0.504 19 V N 0.568 120.481 119.914 -0.002 0.000 5.574 19 V HA -0.252 3.868 4.120 0.000 0.000 0.296 19 V C 0.942 177.035 176.094 -0.002 0.000 0.678 19 V CA 1.210 63.509 62.300 -0.002 0.000 1.093 19 V CB -1.619 30.203 31.823 -0.002 0.000 1.279 19 V HN 0.738 nan 8.190 nan 0.000 0.446 20 G N 2.922 111.721 108.800 -0.002 0.000 2.284 20 G HA2 -0.258 3.702 3.960 0.000 0.000 0.201 20 G HA3 -0.258 3.702 3.960 0.000 0.000 0.201 20 G C 0.748 175.647 174.900 -0.002 0.000 0.998 20 G CA 0.693 45.792 45.100 -0.002 0.000 0.651 20 G HN 1.180 nan 8.290 nan 0.000 0.489 21 R N 1.298 121.797 120.500 -0.002 0.000 2.228 21 R HA 0.184 4.524 4.340 0.000 0.000 0.259 21 R C 1.162 177.460 176.300 -0.002 0.000 1.183 21 R CA 2.425 58.524 56.100 -0.002 0.000 1.002 21 R CB -0.322 29.977 30.300 -0.002 0.000 0.879 21 R HN 1.858 nan 8.270 nan 0.000 0.467 22 G N 0.782 109.581 108.800 -0.002 0.000 2.220 22 G HA2 0.100 4.060 3.960 0.000 0.000 0.232 22 G HA3 0.100 4.060 3.960 0.000 0.000 0.232 22 G C -2.871 172.028 174.900 -0.003 0.000 1.680 22 G CA -0.647 44.452 45.100 -0.002 0.000 0.922 22 G HN 0.215 nan 8.290 nan 0.000 0.723 23 P HA 0.608 nan 4.420 nan 0.000 0.286 23 P C 1.015 178.313 177.300 -0.003 0.000 1.261 23 P CA 0.109 63.208 63.100 -0.003 0.000 0.821 23 P CB 1.357 33.056 31.700 -0.002 0.000 1.013 24 G N 0.845 109.643 108.800 -0.004 0.000 2.680 24 G HA2 0.300 4.260 3.960 0.000 0.000 0.274 24 G HA3 0.300 4.260 3.960 0.000 0.000 0.274 24 G C 0.617 175.515 174.900 -0.004 0.000 1.292 24 G CA -0.008 45.089 45.100 -0.005 0.000 1.007 24 G HN 0.666 nan 8.290 nan 0.000 0.578 25 G N -1.823 106.975 108.800 -0.004 0.000 2.546 25 G HA2 0.499 4.459 3.960 0.000 0.000 0.239 25 G HA3 0.499 4.459 3.960 0.000 0.000 0.239 25 G C -0.454 174.445 174.900 -0.003 0.000 1.476 25 G CA 0.381 45.480 45.100 -0.002 0.000 1.064 25 G HN 0.888 nan 8.290 nan 0.000 0.561 26 T N 0.650 115.203 114.554 -0.000 0.000 2.949 26 T HA 0.386 4.736 4.350 0.000 0.000 0.300 26 T C -1.740 172.959 174.700 -0.002 0.000 0.988 26 T CA -0.564 61.535 62.100 -0.001 0.000 0.993 26 T CB 1.763 70.638 68.868 0.011 0.000 0.984 26 T HN 0.232 nan 8.240 nan 0.000 0.442 27 D N 2.943 123.333 120.400 -0.018 0.000 2.336 27 D HA 0.122 4.762 4.640 0.000 0.000 0.249 27 D C 0.316 176.595 176.300 -0.035 0.000 1.213 27 D CA -0.291 53.695 54.000 -0.023 0.000 0.870 27 D CB 0.784 41.563 40.800 -0.035 0.000 1.076 27 D HN 0.162 nan 8.370 nan 0.000 0.483 28 K N 2.174 122.580 120.400 0.010 0.000 2.165 28 K HA 0.133 4.453 4.320 0.000 0.000 0.270 28 K C -0.645 175.990 176.600 0.058 0.000 1.091 28 K CA 0.327 56.660 56.287 0.077 0.000 1.019 28 K CB -0.350 32.225 32.500 0.124 0.000 1.101 28 K HN 0.356 nan 8.250 nan 0.000 0.397 29 T N 0.644 114.990 114.554 -0.347 0.000 4.391 29 T HA 0.139 4.489 4.350 0.000 0.000 0.384 29 T C -0.431 173.661 174.700 -1.015 0.000 1.000 29 T CA -0.644 61.065 62.100 -0.653 0.000 1.038 29 T CB 1.049 69.816 68.868 -0.168 0.000 1.175 29 T HN 0.320 nan 8.240 nan 0.000 0.466 30 A N 2.065 123.944 122.820 -1.569 0.000 2.797 30 A HA 0.765 5.085 4.320 0.000 0.000 0.287 30 A C 1.371 178.882 177.584 -0.121 0.000 1.369 30 A CA 0.756 52.530 52.037 -0.440 0.000 0.968 30 A CB -0.875 18.171 19.000 0.077 0.000 1.069 30 A HN 1.745 nan 8.150 nan 0.000 0.571 31 G N -0.022 108.694 108.800 -0.141 0.000 2.545 31 G HA2 -0.080 3.880 3.960 0.000 0.000 0.211 31 G HA3 -0.080 3.880 3.960 0.000 0.000 0.211 31 G C -0.164 174.726 174.900 -0.016 0.000 1.167 31 G CA -0.234 44.835 45.100 -0.050 0.000 1.151 31 G HN 0.645 nan 8.290 nan 0.000 0.581 32 R N 1.965 122.472 120.500 0.010 0.000 2.664 32 R HA 0.564 4.904 4.340 0.000 0.000 0.281 32 R C 0.351 176.675 176.300 0.040 0.000 1.383 32 R CA 0.547 56.660 56.100 0.022 0.000 1.563 32 R CB -0.227 30.079 30.300 0.011 0.000 1.131 32 R HN 2.098 nan 8.270 nan 0.000 0.599 33 G N 2.277 111.122 108.800 0.074 0.000 4.445 33 G HA2 -0.010 3.950 3.960 0.000 0.000 0.228 33 G HA3 -0.010 3.950 3.960 0.000 0.000 0.228 33 G C -1.451 173.528 174.900 0.132 0.000 2.381 33 G CA -0.563 44.583 45.100 0.077 0.000 0.984 33 G HN 0.524 nan 8.290 nan 0.000 0.427 34 H N 0.762 119.830 119.070 -0.004 0.000 2.609 34 H HA 0.666 5.222 4.556 -0.000 0.000 0.344 34 H C -0.471 174.853 175.328 -0.006 0.000 1.040 34 H CA -0.324 55.720 56.048 -0.005 0.000 1.216 34 H CB 1.406 31.165 29.762 -0.005 0.000 1.529 34 H HN 0.053 nan 8.280 nan 0.000 0.519 35 K N 3.731 124.092 120.400 -0.066 0.000 2.764 35 K HA 0.302 4.622 4.320 0.000 0.000 0.239 35 K C -0.289 176.262 176.600 -0.081 0.000 1.048 35 K CA -0.424 55.840 56.287 -0.037 0.000 1.057 35 K CB 1.649 34.135 32.500 -0.024 0.000 1.251 35 K HN 0.962 nan 8.250 nan 0.000 0.524 36 G N 2.730 111.496 108.800 -0.058 0.000 3.015 36 G HA2 -0.316 3.644 3.960 0.000 0.000 0.286 36 G HA3 -0.316 3.644 3.960 0.000 0.000 0.286 36 G C 0.627 175.478 174.900 -0.081 0.000 0.270 36 G CA 0.712 45.778 45.100 -0.057 0.000 1.219 36 G HN 0.848 nan 8.290 nan 0.000 0.270 37 Q N 0.099 119.856 119.800 -0.072 0.000 2.632 37 Q HA -0.424 3.916 4.340 0.000 0.000 0.459 37 Q C 1.897 177.851 176.000 -0.076 0.000 0.530 37 Q CA 2.498 58.260 55.803 -0.068 0.000 1.014 37 Q CB -0.852 27.852 28.738 -0.056 0.000 1.769 37 Q HN 0.802 nan 8.270 nan 0.000 1.079 38 K N -0.064 120.296 120.400 -0.068 0.000 2.290 38 K HA 0.127 4.447 4.320 0.000 0.000 0.225 38 K C -0.162 176.404 176.600 -0.057 0.000 1.060 38 K CA 1.146 57.397 56.287 -0.061 0.000 0.903 38 K CB 1.271 33.738 32.500 -0.054 0.000 1.158 38 K HN 0.294 nan 8.250 nan 0.000 0.460 39 S N 0.463 116.132 115.700 -0.052 0.000 3.810 39 S HA 0.111 4.581 4.470 0.000 0.000 0.167 39 S C -1.977 172.601 174.600 -0.037 0.000 0.781 39 S CA -0.413 57.762 58.200 -0.042 0.000 0.772 39 S CB -0.452 62.726 63.200 -0.036 0.000 0.986 39 S HN 0.529 nan 8.310 nan 0.000 0.666 40 R N 1.174 121.649 120.500 -0.041 0.000 1.002 40 R HA -0.095 4.245 4.340 0.000 0.000 0.430 40 R C 0.261 176.531 176.300 -0.050 0.000 1.355 40 R CA 0.925 57.003 56.100 -0.037 0.000 1.047 40 R CB -1.803 28.485 30.300 -0.021 0.000 3.187 40 R HN 1.917 nan 8.270 nan 0.000 0.514 41 S N -1.249 114.414 115.700 -0.061 0.000 3.315 41 S HA -0.159 4.311 4.470 0.000 0.000 0.283 41 S C 0.006 174.466 174.600 -0.234 0.000 1.279 41 S CA 1.911 60.052 58.200 -0.099 0.000 0.984 41 S CB -1.132 62.041 63.200 -0.045 0.000 1.184 41 S HN 1.695 nan 8.310 nan 0.000 0.653 42 G N 0.006 108.689 108.800 -0.196 0.000 2.354 42 G HA2 0.789 4.749 3.960 0.000 0.000 0.285 42 G HA3 0.789 4.749 3.960 0.000 0.000 0.285 42 G C -0.555 174.255 174.900 -0.149 0.000 1.390 42 G CA 0.455 45.412 45.100 -0.238 0.000 1.231 42 G HN 1.185 nan 8.290 nan 0.000 0.603 43 A N 1.306 124.042 122.820 -0.141 0.000 2.566 43 A HA 0.997 5.317 4.320 0.000 0.000 0.291 43 A C 0.766 178.312 177.584 -0.063 0.000 1.278 43 A CA -0.113 51.875 52.037 -0.081 0.000 0.711 43 A CB 0.314 19.277 19.000 -0.060 0.000 1.332 43 A HN 1.951 nan 8.150 nan 0.000 0.478 44 G N -0.209 108.570 108.800 -0.035 0.000 2.583 44 G HA2 0.423 4.383 3.960 0.000 0.000 0.230 44 G HA3 0.423 4.383 3.960 0.000 0.000 0.230 44 G C 0.057 174.948 174.900 -0.014 0.000 1.249 44 G CA 1.357 46.446 45.100 -0.018 0.000 0.857 44 G HN 1.509 nan 8.290 nan 0.000 0.569 45 K N -0.689 119.713 120.400 0.003 0.000 10.740 45 K HA 0.143 4.463 4.320 0.000 0.000 1.188 45 K C -0.829 175.794 176.600 0.038 0.000 1.096 45 K CA 0.248 56.550 56.287 0.025 0.000 0.692 45 K CB -0.902 31.615 32.500 0.028 0.000 1.302 45 K HN 2.146 nan 8.250 nan 0.000 0.451 46 G N 0.408 109.257 108.800 0.082 0.000 2.107 46 G HA2 0.753 4.713 3.960 0.000 0.000 0.297 46 G HA3 0.753 4.713 3.960 0.000 0.000 0.297 46 G C -0.180 174.850 174.900 0.216 0.000 1.543 46 G CA 0.453 45.623 45.100 0.117 0.000 1.115 46 G HN 1.370 nan 8.290 nan 0.000 0.550 47 A N 1.261 124.257 122.820 0.292 0.000 2.367 47 A HA 0.262 4.582 4.320 0.000 0.000 0.205 47 A C 0.814 178.592 177.584 0.323 0.000 2.285 47 A CA -0.005 52.285 52.037 0.423 0.000 1.302 47 A CB -0.683 18.420 19.000 0.172 0.000 0.846 47 A HN 0.659 nan 8.150 nan 0.000 0.470 48 F N 0.586 120.592 119.950 0.093 0.000 2.529 48 F HA 0.200 4.727 4.527 0.000 0.000 0.297 48 F C 1.003 176.899 175.800 0.159 0.000 1.114 48 F CA 0.943 58.964 58.000 0.035 0.000 1.467 48 F CB -0.925 38.098 39.000 0.038 0.000 1.096 48 F HN 0.378 nan 8.300 nan 0.000 0.586 49 F N -0.731 119.314 119.950 0.158 0.000 2.183 49 F HA -0.416 4.111 4.527 0.000 0.000 0.318 49 F C 1.308 177.152 175.800 0.073 0.000 0.129 49 F CA 0.602 58.652 58.000 0.083 0.000 0.912 49 F CB -0.602 38.424 39.000 0.044 0.000 4.134 49 F HN -0.054 nan 8.300 nan 0.000 0.137 50 E N -0.670 119.649 120.200 0.198 0.000 2.633 50 E HA 0.209 4.559 4.350 0.000 0.000 0.214 50 E C 0.517 177.160 176.600 0.071 0.000 0.898 50 E CA 0.499 56.958 56.400 0.098 0.000 1.422 50 E CB 1.334 31.053 29.700 0.031 0.000 1.398 50 E HN 0.587 nan 8.360 nan 0.000 0.752 51 G N 0.581 109.426 108.800 0.074 0.000 2.521 51 G HA2 0.628 4.588 3.960 0.000 0.000 0.323 51 G HA3 0.628 4.588 3.960 0.000 0.000 0.323 51 G C -0.363 174.613 174.900 0.126 0.000 1.211 51 G CA -0.316 44.822 45.100 0.063 0.000 0.979 51 G HN 0.086 nan 8.290 nan 0.000 0.490 52 G N -0.208 108.646 108.800 0.090 0.000 2.078 52 G HA2 0.512 4.472 3.960 0.000 0.000 0.297 52 G HA3 0.512 4.472 3.960 0.000 0.000 0.297 52 G C -0.399 174.532 174.900 0.053 0.000 1.370 52 G CA -0.994 44.157 45.100 0.085 0.000 1.222 52 G HN 0.862 nan 8.290 nan 0.000 0.586 53 R N 1.659 122.190 120.500 0.053 0.000 2.640 53 R HA 0.500 4.840 4.340 0.000 0.000 0.270 53 R C 1.290 177.601 176.300 0.018 0.000 1.024 53 R CA 0.483 56.602 56.100 0.032 0.000 1.085 53 R CB 0.803 31.120 30.300 0.029 0.000 0.963 53 R HN 1.661 nan 8.270 nan 0.000 0.426 54 S N 1.030 116.737 115.700 0.013 0.000 2.298 54 S HA -0.296 4.174 4.470 0.000 0.000 0.240 54 S C 0.476 175.081 174.600 0.009 0.000 1.197 54 S CA 1.378 59.582 58.200 0.007 0.000 1.575 54 S CB -1.112 62.088 63.200 -0.001 0.000 2.016 54 S HN 0.808 nan 8.310 nan 0.000 0.604 55 R N 2.127 122.636 120.500 0.014 0.000 4.576 55 R HA 0.294 4.634 4.340 0.000 0.000 0.185 55 R C 1.614 177.925 176.300 0.018 0.000 1.837 55 R CA 0.594 56.704 56.100 0.017 0.000 1.520 55 R CB -0.336 29.980 30.300 0.026 0.000 1.403 55 R HN 0.664 nan 8.270 nan 0.000 0.831 56 L N -0.304 120.927 121.223 0.013 0.000 4.733 56 L HA -0.373 3.967 4.340 0.000 0.000 0.388 56 L C 0.909 177.787 176.870 0.013 0.000 0.773 56 L CA 1.636 56.483 54.840 0.012 0.000 2.353 56 L CB -1.175 40.891 42.059 0.012 0.000 1.139 56 L HN 0.352 nan 8.230 nan 0.000 0.635 57 I N 0.862 121.441 120.570 0.016 0.000 2.194 57 I HA -0.139 4.031 4.170 0.000 0.000 0.246 57 I C 2.065 178.191 176.117 0.014 0.000 1.093 57 I CA 2.033 63.343 61.300 0.016 0.000 1.355 57 I CB -0.558 37.454 38.000 0.020 0.000 1.046 57 I HN 0.564 nan 8.210 nan 0.000 0.413 58 A N -1.060 121.768 122.820 0.014 0.000 2.388 58 A HA 0.546 4.866 4.320 0.000 0.000 0.280 58 A C 1.114 178.704 177.584 0.010 0.000 1.377 58 A CA -0.146 51.898 52.037 0.012 0.000 0.863 58 A CB 0.207 19.213 19.000 0.011 0.000 1.416 58 A HN 0.297 nan 8.150 nan 0.000 0.517 59 R N -3.529 116.976 120.500 0.008 0.000 4.016 59 R HA -0.175 4.165 4.340 0.000 0.000 0.385 59 R C -0.854 175.451 176.300 0.008 0.000 1.158 59 R CA 1.169 57.273 56.100 0.007 0.000 1.117 59 R CB -2.192 28.112 30.300 0.006 0.000 1.635 59 R HN 0.420 nan 8.270 nan 0.000 0.560 60 L N 1.274 122.502 121.223 0.010 0.000 2.404 60 L HA 0.535 4.875 4.340 0.000 0.000 0.272 60 L C -1.826 175.051 176.870 0.012 0.000 0.980 60 L CA -2.303 52.543 54.840 0.010 0.000 0.836 60 L CB 1.172 43.237 42.059 0.011 0.000 1.238 60 L HN -0.075 nan 8.230 nan 0.000 0.408 61 P HA 0.204 nan 4.420 nan 0.000 0.270 61 P C -0.995 176.315 177.300 0.016 0.000 1.221 61 P CA -0.206 62.902 63.100 0.013 0.000 0.788 61 P CB 0.757 32.464 31.700 0.012 0.000 0.904 62 K N -1.003 119.408 120.400 0.019 0.000 10.724 62 K HA -0.054 4.266 4.320 0.000 0.000 1.180 62 K C -0.180 176.438 176.600 0.030 0.000 1.836 62 K CA -0.199 56.103 56.287 0.025 0.000 0.720 62 K CB -0.379 32.137 32.500 0.027 0.000 1.294 62 K HN 0.689 nan 8.250 nan 0.000 0.450 63 R N 1.761 122.285 120.500 0.040 0.000 2.635 63 R HA 0.138 4.478 4.340 0.000 0.000 0.241 63 R C 1.076 177.424 176.300 0.080 0.000 0.941 63 R CA 1.218 57.348 56.100 0.051 0.000 1.014 63 R CB 0.258 30.585 30.300 0.045 0.000 1.517 63 R HN 0.983 nan 8.270 nan 0.000 0.594 64 G N 1.797 110.648 108.800 0.084 0.000 2.684 64 G HA2 -0.387 3.573 3.960 0.000 0.000 0.342 64 G HA3 -0.387 3.573 3.960 0.000 0.000 0.342 64 G C -0.007 175.042 174.900 0.248 0.000 1.316 64 G CA 1.149 46.323 45.100 0.124 0.000 0.994 64 G HN 0.594 nan 8.290 nan 0.000 0.541 65 F N 0.609 120.562 119.950 0.005 0.000 3.352 65 F HA 0.225 4.752 4.527 0.000 0.000 0.486 65 F C -0.288 175.516 175.800 0.006 0.000 0.773 65 F CA 0.120 58.123 58.000 0.005 0.000 1.348 65 F CB -0.998 38.005 39.000 0.005 0.000 3.021 65 F HN 0.842 nan 8.300 nan 0.000 0.588 66 N N 3.013 121.557 118.700 -0.261 0.000 2.098 66 N HA -0.166 4.574 4.740 0.000 0.000 0.268 66 N C 0.048 175.189 175.510 -0.614 0.000 1.238 66 N CA 1.808 54.664 53.050 -0.323 0.000 0.822 66 N CB 0.517 38.904 38.487 -0.165 0.000 1.063 66 N HN 0.855 nan 8.380 nan 0.000 0.471 67 N N 1.932 120.359 118.700 -0.455 0.000 2.765 67 N HA -0.005 4.735 4.740 0.000 0.000 0.256 67 N C 0.815 176.209 175.510 -0.193 0.000 0.985 67 N CA 1.124 53.920 53.050 -0.423 0.000 0.980 67 N CB 0.128 38.352 38.487 -0.439 0.000 1.701 67 N HN 0.393 nan 8.380 nan 0.000 0.683 68 V N -0.089 119.745 119.914 -0.134 0.000 0.611 68 V HA -0.259 3.861 4.120 0.000 0.000 0.092 68 V C 1.514 177.582 176.094 -0.042 0.000 1.667 68 V CA 1.970 64.226 62.300 -0.073 0.000 3.340 68 V CB -2.151 29.634 31.823 -0.062 0.000 0.619 68 V HN 0.712 nan 8.190 nan 0.000 0.635 69 G N 0.307 109.087 108.800 -0.033 0.000 2.614 69 G HA2 -0.237 3.723 3.960 0.000 0.000 0.303 69 G HA3 -0.237 3.723 3.960 0.000 0.000 0.303 69 G C -0.004 174.901 174.900 0.009 0.000 1.270 69 G CA 1.241 46.340 45.100 -0.001 0.000 0.988 69 G HN 1.667 nan 8.290 nan 0.000 0.551 70 T N 0.393 114.971 114.554 0.040 0.000 2.940 70 T HA 0.683 5.033 4.350 0.000 0.000 0.288 70 T C -0.283 174.462 174.700 0.073 0.000 1.033 70 T CA 0.378 62.505 62.100 0.046 0.000 1.033 70 T CB 1.790 70.716 68.868 0.098 0.000 1.079 70 T HN 0.785 nan 8.240 nan 0.000 0.496 71 T N 2.530 117.100 114.554 0.025 0.000 3.008 71 T HA 0.366 4.716 4.350 0.000 0.000 0.328 71 T C -1.007 173.697 174.700 0.006 0.000 1.020 71 T CA -0.500 61.630 62.100 0.050 0.000 1.043 71 T CB 0.004 68.877 68.868 0.008 0.000 1.010 71 T HN 0.380 nan 8.240 nan 0.000 0.466 72 Y N 1.890 122.191 120.300 0.002 0.000 2.336 72 Y HA 0.314 4.864 4.550 -0.000 0.000 0.331 72 Y C 0.996 176.899 175.900 0.006 0.000 1.211 72 Y CA -0.539 57.565 58.100 0.006 0.000 1.346 72 Y CB 0.577 39.041 38.460 0.008 0.000 1.271 72 Y HN 0.418 nan 8.280 nan 0.000 0.538 73 E N 1.668 121.920 120.200 0.088 0.000 2.003 73 E HA 0.210 4.560 4.350 0.000 0.000 0.279 73 E C -0.976 175.680 176.600 0.094 0.000 1.132 73 E CA -0.178 56.258 56.400 0.061 0.000 0.888 73 E CB 0.178 29.889 29.700 0.019 0.000 1.056 73 E HN 0.258 nan 8.360 nan 0.000 0.399 74 V N 4.483 124.445 119.914 0.079 0.000 2.387 74 V HA 0.085 4.205 4.120 0.000 0.000 0.260 74 V C 0.047 176.170 176.094 0.047 0.000 1.054 74 V CA -0.480 61.860 62.300 0.066 0.000 0.967 74 V CB 0.720 32.574 31.823 0.053 0.000 1.036 74 V HN 0.336 nan 8.190 nan 0.000 0.481 75 V N 6.304 126.247 119.914 0.049 0.000 2.350 75 V HA 0.269 4.389 4.120 0.000 0.000 0.276 75 V C 0.537 176.652 176.094 0.034 0.000 1.028 75 V CA -0.799 61.525 62.300 0.040 0.000 0.860 75 V CB 1.312 33.161 31.823 0.044 0.000 0.990 75 V HN 0.865 nan 8.190 nan 0.000 0.453 76 K N 2.821 123.237 120.400 0.027 0.000 2.455 76 K HA 0.027 4.347 4.320 0.000 0.000 0.269 76 K C 0.888 177.501 176.600 0.023 0.000 0.972 76 K CA -0.308 55.992 56.287 0.023 0.000 0.938 76 K CB 0.502 33.013 32.500 0.018 0.000 0.931 76 K HN 0.492 nan 8.250 nan 0.000 0.507 77 L N 3.014 124.249 121.223 0.020 0.000 1.993 77 L HA -0.168 4.172 4.340 0.000 0.000 0.206 77 L C 2.401 179.281 176.870 0.017 0.000 1.074 77 L CA 2.351 57.202 54.840 0.020 0.000 0.746 77 L CB -1.135 40.934 42.059 0.016 0.000 0.896 77 L HN 0.951 nan 8.230 nan 0.000 0.435 78 S N -0.954 114.754 115.700 0.014 0.000 2.428 78 S HA -0.295 4.175 4.470 0.000 0.000 0.240 78 S C 1.753 176.360 174.600 0.012 0.000 1.036 78 S CA 1.273 59.480 58.200 0.012 0.000 1.009 78 S CB -0.651 62.554 63.200 0.009 0.000 0.803 78 S HN 0.594 nan 8.310 nan 0.000 0.486 79 Q N 1.682 121.491 119.800 0.015 0.000 1.895 79 Q HA -0.060 4.280 4.340 0.000 0.000 0.217 79 Q C 2.410 178.420 176.000 0.017 0.000 1.003 79 Q CA 1.679 57.491 55.803 0.016 0.000 0.871 79 Q CB -1.074 27.676 28.738 0.020 0.000 0.941 79 Q HN 0.547 nan 8.270 nan 0.000 0.421 80 L N 0.648 121.884 121.223 0.022 0.000 1.963 80 L HA -0.249 4.091 4.340 0.000 0.000 0.220 80 L C 2.078 178.958 176.870 0.017 0.000 1.076 80 L CA 1.387 56.242 54.840 0.024 0.000 0.772 80 L CB -0.610 41.468 42.059 0.033 0.000 0.892 80 L HN 0.374 nan 8.230 nan 0.000 0.435 81 Q N -0.711 119.099 119.800 0.016 0.000 2.870 81 Q HA -0.140 4.200 4.340 0.000 0.000 0.193 81 Q C 0.780 176.784 176.000 0.007 0.000 1.148 81 Q CA 0.662 56.472 55.803 0.011 0.000 1.212 81 Q CB 0.257 29.002 28.738 0.012 0.000 1.290 81 Q HN 0.290 nan 8.270 nan 0.000 0.686 82 D N -1.526 118.876 120.400 0.005 0.000 4.471 82 D HA -0.313 4.327 4.640 0.000 0.000 0.191 82 D C 0.828 177.128 176.300 0.000 0.000 0.625 82 D CA 2.465 56.467 54.000 0.003 0.000 1.190 82 D CB -1.125 39.678 40.800 0.004 0.000 0.677 82 D HN 0.412 nan 8.370 nan 0.000 0.467 83 L N 0.356 121.579 121.223 0.001 0.000 1.972 83 L HA 0.018 4.358 4.340 0.000 0.000 0.209 83 L C 1.346 178.213 176.870 -0.004 0.000 1.125 83 L CA 0.744 55.583 54.840 -0.001 0.000 0.784 83 L CB -0.868 41.191 42.059 0.001 0.000 0.902 83 L HN 0.448 nan 8.230 nan 0.000 0.444 84 E N 2.695 122.895 120.200 0.000 0.000 1.517 84 E HA -0.210 4.140 4.350 0.000 0.000 0.274 84 E C -0.822 175.768 176.600 -0.016 0.000 0.503 84 E CA 0.225 56.624 56.400 -0.002 0.000 0.958 84 E CB -0.619 29.087 29.700 0.011 0.000 0.809 84 E HN 0.265 nan 8.360 nan 0.000 0.336 85 D N 3.332 123.713 120.400 -0.032 0.000 2.517 85 D HA 0.017 4.657 4.640 0.000 0.000 0.220 85 D C -0.055 176.189 176.300 -0.092 0.000 1.158 85 D CA -0.045 53.924 54.000 -0.050 0.000 0.992 85 D CB 0.241 41.013 40.800 -0.047 0.000 1.058 85 D HN 0.211 nan 8.370 nan 0.000 0.516 86 T N 0.635 115.134 114.554 -0.092 0.000 3.151 86 T HA -0.199 4.151 4.350 0.000 0.000 0.438 86 T C 1.449 175.999 174.700 -0.251 0.000 0.772 86 T CA 1.175 63.179 62.100 -0.160 0.000 2.200 86 T CB -1.322 67.401 68.868 -0.241 0.000 1.653 86 T HN 0.546 nan 8.240 nan 0.000 0.581 87 T N -1.169 113.325 114.554 -0.101 0.000 3.215 87 T HA 0.303 4.653 4.350 0.000 0.000 0.254 87 T C 0.586 175.320 174.700 0.056 0.000 1.149 87 T CA -0.267 61.801 62.100 -0.054 0.000 1.042 87 T CB -0.667 68.208 68.868 0.013 0.000 0.966 87 T HN 0.741 nan 8.240 nan 0.000 0.534 88 F N 1.472 121.397 119.950 -0.043 0.000 2.195 88 F HA -0.186 4.341 4.527 0.000 0.000 0.491 88 F C 0.341 176.068 175.800 -0.121 0.000 1.250 88 F CA -0.594 57.357 58.000 -0.082 0.000 1.581 88 F CB -1.337 37.606 39.000 -0.096 0.000 2.495 88 F HN 0.138 nan 8.300 nan 0.000 0.735 89 D N 2.375 122.849 120.400 0.125 0.000 2.106 89 D HA -0.150 4.490 4.640 0.000 0.000 0.191 89 D C 1.468 177.631 176.300 -0.228 0.000 0.997 89 D CA 2.196 56.194 54.000 -0.004 0.000 0.834 89 D CB -0.026 40.813 40.800 0.065 0.000 0.956 89 D HN 0.589 nan 8.370 nan 0.000 0.448 90 R N -0.093 119.959 120.500 -0.748 0.000 3.403 90 R HA -0.201 4.139 4.340 0.000 0.000 0.623 90 R C 0.088 176.095 176.300 -0.489 0.000 0.241 90 R CA 2.015 57.340 56.100 -1.292 0.000 1.918 90 R CB -0.978 28.940 30.300 -0.636 0.000 0.824 90 R HN 0.395 nan 8.270 nan 0.000 0.636 91 D N -1.568 118.698 120.400 -0.224 0.000 2.785 91 D HA 0.193 4.833 4.640 0.000 0.000 0.324 91 D C -0.105 176.168 176.300 -0.045 0.000 1.523 91 D CA 0.163 54.133 54.000 -0.050 0.000 0.789 91 D CB 1.007 41.825 40.800 0.030 0.000 1.171 91 D HN 0.511 nan 8.370 nan 0.000 0.447 92 T N -0.690 113.824 114.554 -0.067 0.000 3.792 92 T HA 0.109 4.459 4.350 0.000 0.000 0.290 92 T C 1.267 175.978 174.700 0.018 0.000 0.946 92 T CA -0.269 61.817 62.100 -0.024 0.000 1.172 92 T CB 0.380 69.214 68.868 -0.056 0.000 1.095 92 T HN 0.007 nan 8.240 nan 0.000 0.453 93 L N 3.304 124.519 121.223 -0.014 0.000 2.869 93 L HA 0.082 4.422 4.340 0.000 0.000 0.259 93 L C 1.818 178.755 176.870 0.111 0.000 1.162 93 L CA 0.820 55.685 54.840 0.042 0.000 0.975 93 L CB -0.485 41.622 42.059 0.079 0.000 1.217 93 L HN 0.505 nan 8.230 nan 0.000 0.418 94 E N -0.396 119.868 120.200 0.107 0.000 2.372 94 E HA 0.036 4.386 4.350 0.000 0.000 0.201 94 E C 1.667 178.339 176.600 0.119 0.000 0.938 94 E CA 0.564 57.021 56.400 0.095 0.000 0.944 94 E CB 0.150 29.881 29.700 0.051 0.000 0.937 94 E HN 0.276 nan 8.360 nan 0.000 0.495 95 A N 0.284 123.207 122.820 0.171 0.000 2.250 95 A HA 0.028 4.348 4.320 0.000 0.000 0.208 95 A C 0.477 178.133 177.584 0.119 0.000 1.254 95 A CA 0.520 52.644 52.037 0.145 0.000 0.858 95 A CB -0.523 18.591 19.000 0.191 0.000 0.820 95 A HN 0.240 nan 8.150 nan 0.000 0.484 96 Y N -2.170 118.133 120.300 0.006 0.000 2.450 96 Y HA 0.174 4.724 4.550 0.000 0.000 0.279 96 Y C 2.046 177.950 175.900 0.007 0.000 1.106 96 Y CA -0.511 57.593 58.100 0.008 0.000 1.143 96 Y CB 0.088 38.556 38.460 0.013 0.000 1.328 96 Y HN 0.180 nan 8.280 nan 0.000 0.553 97 R N 0.351 120.937 120.500 0.145 0.000 2.190 97 R HA 0.162 4.502 4.340 0.000 0.000 0.209 97 R C -0.590 175.733 176.300 0.039 0.000 1.100 97 R CA 1.453 57.602 56.100 0.082 0.000 0.887 97 R CB -0.468 29.873 30.300 0.068 0.000 0.767 97 R HN 0.048 nan 8.270 nan 0.000 0.466 98 L N -1.058 120.181 121.223 0.026 0.000 5.210 98 L HA -0.046 4.294 4.340 0.000 0.000 0.235 98 L C -0.697 176.179 176.870 0.011 0.000 1.160 98 L CA -0.103 54.741 54.840 0.007 0.000 1.203 98 L CB 0.556 42.617 42.059 0.003 0.000 1.703 98 L HN 0.266 nan 8.230 nan 0.000 0.567 99 V N 0.766 120.685 119.914 0.009 0.000 3.410 99 V HA 0.246 4.366 4.120 0.000 0.000 0.257 99 V C 0.830 176.926 176.094 0.003 0.000 1.757 99 V CA 0.395 62.702 62.300 0.010 0.000 1.047 99 V CB -0.120 31.715 31.823 0.020 0.000 0.915 99 V HN 0.676 nan 8.190 nan 0.000 0.371 100 R N 1.875 122.374 120.500 -0.001 0.000 4.326 100 R HA -0.119 4.221 4.340 0.000 0.000 0.141 100 R C 0.721 177.015 176.300 -0.010 0.000 0.356 100 R CA 0.880 56.976 56.100 -0.008 0.000 0.851 100 R CB -0.287 30.002 30.300 -0.020 0.000 1.039 100 R HN 0.466 nan 8.270 nan 0.000 0.246 101 R N 2.163 122.656 120.500 -0.011 0.000 2.243 101 R HA 0.163 4.503 4.340 0.000 0.000 0.193 101 R C 0.179 176.465 176.300 -0.023 0.000 0.933 101 R CA 0.191 56.281 56.100 -0.017 0.000 1.105 101 R CB -0.034 30.256 30.300 -0.017 0.000 1.169 101 R HN 0.678 nan 8.270 nan 0.000 0.599 102 K N 0.087 120.473 120.400 -0.023 0.000 1.497 102 K HA -0.324 3.996 4.320 0.000 0.000 0.694 102 K C 0.245 176.823 176.600 -0.038 0.000 1.790 102 K CA 1.218 57.489 56.287 -0.026 0.000 1.194 102 K CB -0.501 31.986 32.500 -0.021 0.000 2.108 102 K HN 0.503 nan 8.250 nan 0.000 0.560 103 N N -0.026 118.652 118.700 -0.038 0.000 2.629 103 N HA -0.323 4.417 4.740 0.000 0.000 0.246 103 N C -0.764 174.706 175.510 -0.067 0.000 1.176 103 N CA 2.510 55.533 53.050 -0.045 0.000 0.809 103 N CB -0.399 38.066 38.487 -0.036 0.000 1.175 103 N HN 0.512 nan 8.380 nan 0.000 0.577 104 R N -1.575 118.874 120.500 -0.084 0.000 2.734 104 R HA 0.425 4.765 4.340 0.000 0.000 0.271 104 R C -2.420 173.771 176.300 -0.180 0.000 1.021 104 R CA -1.405 54.613 56.100 -0.138 0.000 0.893 104 R CB 1.415 31.644 30.300 -0.119 0.000 1.244 104 R HN -0.040 nan 8.270 nan 0.000 0.464 105 P HA -0.031 nan 4.420 nan 0.000 0.304 105 P C 0.094 177.291 177.300 -0.171 0.000 1.332 105 P CA 0.268 63.117 63.100 -0.419 0.000 0.807 105 P CB 0.401 31.302 31.700 -1.331 0.000 1.545 106 V N -4.342 115.571 119.914 -0.002 0.000 3.861 106 V HA 0.137 4.257 4.120 0.000 0.000 0.454 106 V C 0.518 176.740 176.094 0.212 0.000 1.667 106 V CA -0.605 61.758 62.300 0.104 0.000 1.793 106 V CB -0.835 31.034 31.823 0.077 0.000 1.098 106 V HN 0.401 nan 8.190 nan 0.000 0.544 107 K N 1.687 122.350 120.400 0.438 0.000 2.490 107 K HA -0.123 4.197 4.320 0.000 0.000 0.264 107 K C -0.512 176.161 176.600 0.122 0.000 1.027 107 K CA 0.592 57.038 56.287 0.265 0.000 1.139 107 K CB 0.143 32.771 32.500 0.212 0.000 0.792 107 K HN 0.314 nan 8.250 nan 0.000 0.479 108 L N 7.265 128.530 121.223 0.071 0.000 2.277 108 L HA 0.352 4.692 4.340 0.000 0.000 0.284 108 L C -0.999 175.887 176.870 0.028 0.000 1.028 108 L CA -0.116 54.755 54.840 0.052 0.000 0.835 108 L CB 0.571 42.662 42.059 0.054 0.000 1.215 108 L HN 0.527 nan 8.230 nan 0.000 0.425 109 L N 3.402 124.642 121.223 0.027 0.000 2.365 109 L HA 0.754 5.095 4.340 0.000 0.000 0.267 109 L C 0.354 177.233 176.870 0.016 0.000 1.033 109 L CA -1.022 53.827 54.840 0.015 0.000 0.802 109 L CB 1.267 43.334 42.059 0.014 0.000 1.267 109 L HN 0.605 nan 8.230 nan 0.000 0.457 110 A N 0.534 123.360 122.820 0.010 0.000 2.366 110 A HA 0.556 4.876 4.320 0.000 0.000 0.322 110 A C 0.243 177.832 177.584 0.010 0.000 1.397 110 A CA -0.263 51.780 52.037 0.010 0.000 0.984 110 A CB 0.672 19.676 19.000 0.007 0.000 1.149 110 A HN 0.757 nan 8.150 nan 0.000 0.540 111 S N 1.676 117.383 115.700 0.012 0.000 3.249 111 S HA 0.329 4.799 4.470 0.000 0.000 0.237 111 S C 1.204 175.810 174.600 0.009 0.000 1.007 111 S CA 0.562 58.769 58.200 0.010 0.000 0.811 111 S CB -0.084 63.123 63.200 0.012 0.000 0.832 111 S HN 0.939 nan 8.310 nan 0.000 0.573 112 G N 1.238 110.045 108.800 0.011 0.000 2.415 112 G HA2 0.551 4.511 3.960 0.000 0.000 0.269 112 G HA3 0.551 4.511 3.960 0.000 0.000 0.269 112 G C -1.077 173.828 174.900 0.009 0.000 1.209 112 G CA -0.198 44.908 45.100 0.009 0.000 0.835 112 G HN 0.344 nan 8.290 nan 0.000 0.534 113 E N 1.771 121.975 120.200 0.007 0.000 2.502 113 E HA 0.189 4.539 4.350 0.000 0.000 0.261 113 E C 0.126 176.729 176.600 0.006 0.000 0.974 113 E CA -0.554 55.850 56.400 0.007 0.000 0.795 113 E CB 1.754 31.458 29.700 0.006 0.000 1.385 113 E HN 0.321 nan 8.360 nan 0.000 0.400 114 I N 1.040 121.614 120.570 0.006 0.000 4.197 114 I HA 0.155 4.325 4.170 0.000 0.000 0.307 114 I C -0.151 175.969 176.117 0.005 0.000 1.236 114 I CA 0.771 62.074 61.300 0.005 0.000 1.321 114 I CB 0.533 38.535 38.000 0.004 0.000 1.309 114 I HN 0.494 nan 8.210 nan 0.000 0.450 115 S N 2.013 117.717 115.700 0.007 0.000 2.881 115 S HA -0.138 4.332 4.470 0.000 0.000 0.852 115 S C 0.067 174.670 174.600 0.006 0.000 0.877 115 S CA 0.995 59.200 58.200 0.007 0.000 1.464 115 S CB -0.374 62.829 63.200 0.006 0.000 1.049 115 S HN 0.863 nan 8.310 nan 0.000 0.322 116 R N 2.778 123.282 120.500 0.008 0.000 3.444 116 R HA 0.901 5.241 4.340 0.000 0.000 0.255 116 R C -0.820 175.486 176.300 0.009 0.000 1.246 116 R CA -0.658 55.445 56.100 0.006 0.000 0.990 116 R CB 0.317 30.619 30.300 0.003 0.000 1.503 116 R HN 1.501 nan 8.270 nan 0.000 0.449 117 A N 0.801 123.627 122.820 0.009 0.000 2.457 117 A HA 0.610 4.930 4.320 0.000 0.000 0.283 117 A C -0.951 176.646 177.584 0.022 0.000 1.166 117 A CA -0.472 51.575 52.037 0.016 0.000 0.740 117 A CB 1.151 20.158 19.000 0.012 0.000 1.181 117 A HN 0.738 nan 8.150 nan 0.000 0.446 118 V N -0.740 119.196 119.914 0.037 0.000 3.012 118 V HA 0.806 4.926 4.120 0.000 0.000 0.307 118 V C -0.412 175.733 176.094 0.086 0.000 1.166 118 V CA -0.687 61.648 62.300 0.059 0.000 0.974 118 V CB 1.590 33.444 31.823 0.052 0.000 1.040 118 V HN 0.572 nan 8.190 nan 0.000 0.428 119 T N 2.924 117.558 114.554 0.133 0.000 2.874 119 T HA 0.609 4.959 4.350 0.000 0.000 0.321 119 T C -0.105 174.747 174.700 0.252 0.000 1.075 119 T CA -0.313 61.880 62.100 0.155 0.000 0.966 119 T CB 0.938 69.899 68.868 0.154 0.000 1.001 119 T HN 0.732 nan 8.240 nan 0.000 0.476 120 V N 3.317 123.357 119.914 0.209 0.000 2.644 120 V HA 0.341 4.461 4.120 0.000 0.000 0.295 120 V C 0.364 176.672 176.094 0.355 0.000 1.053 120 V CA -0.885 61.571 62.300 0.261 0.000 0.987 120 V CB 0.797 32.705 31.823 0.142 0.000 1.006 120 V HN 0.905 nan 8.190 nan 0.000 0.472 121 H N 1.962 121.056 119.070 0.040 0.000 2.351 121 H HA 0.394 4.950 4.556 0.000 0.000 0.232 121 H C -0.096 175.254 175.328 0.036 0.000 1.452 121 H CA -0.717 55.347 56.048 0.027 0.000 1.236 121 H CB 1.043 30.809 29.762 0.007 0.000 1.579 121 H HN 0.606 nan 8.280 nan 0.000 0.535 122 V N -1.272 118.734 119.914 0.153 0.000 2.881 122 V HA 0.045 4.165 4.120 0.000 0.000 0.303 122 V C 0.682 176.850 176.094 0.124 0.000 1.070 122 V CA -0.376 61.997 62.300 0.122 0.000 1.074 122 V CB 1.480 33.365 31.823 0.104 0.000 1.012 122 V HN 0.439 nan 8.190 nan 0.000 0.482 123 D N 2.277 122.761 120.400 0.140 0.000 2.494 123 D HA 0.514 5.154 4.640 0.000 0.000 0.249 123 D C 0.358 176.821 176.300 0.271 0.000 1.223 123 D CA 1.303 55.401 54.000 0.164 0.000 0.865 123 D CB -0.404 40.464 40.800 0.114 0.000 0.974 123 D HN 1.398 nan 8.370 nan 0.000 0.491 124 A N -0.994 121.928 122.820 0.171 0.000 2.426 124 A HA 0.477 4.797 4.320 0.000 0.000 0.666 124 A C -1.194 176.415 177.584 0.041 0.000 0.204 124 A CA -0.536 51.551 52.037 0.083 0.000 0.140 124 A CB -0.732 18.284 19.000 0.026 0.000 3.836 124 A HN 0.544 nan 8.150 nan 0.000 0.535 125 A N 0.297 123.107 122.820 -0.017 0.000 2.588 125 A HA 1.040 5.360 4.320 0.000 0.000 0.290 125 A C 0.046 177.603 177.584 -0.045 0.000 1.136 125 A CA 0.327 52.356 52.037 -0.013 0.000 0.681 125 A CB 0.636 19.645 19.000 0.016 0.000 1.282 125 A HN 2.567 nan 8.150 nan 0.000 0.421 126 S N 0.119 115.799 115.700 -0.032 0.000 2.585 126 S HA 0.585 5.055 4.470 0.000 0.000 0.277 126 S C 1.145 175.732 174.600 -0.022 0.000 1.241 126 S CA 0.016 58.194 58.200 -0.037 0.000 1.041 126 S CB 1.482 64.664 63.200 -0.029 0.000 0.987 126 S HN 1.983 nan 8.310 nan 0.000 0.512 127 A N 3.061 125.867 122.820 -0.024 0.000 1.873 127 A HA 0.030 4.350 4.320 0.000 0.000 0.218 127 A C 2.400 179.978 177.584 -0.009 0.000 1.193 127 A CA 1.998 54.026 52.037 -0.015 0.000 0.629 127 A CB -1.727 17.263 19.000 -0.016 0.000 0.826 127 A HN 1.504 nan 8.150 nan 0.000 0.447 128 A N -0.780 122.035 122.820 -0.009 0.000 2.042 128 A HA 0.071 4.391 4.320 0.000 0.000 0.222 128 A C 2.322 179.906 177.584 -0.001 0.000 1.167 128 A CA 2.475 54.509 52.037 -0.005 0.000 0.649 128 A CB -0.747 18.250 19.000 -0.005 0.000 0.809 128 A HN 1.086 nan 8.150 nan 0.000 0.457 129 A N -0.690 122.130 122.820 -0.001 0.000 1.884 129 A HA 0.217 4.537 4.320 0.000 0.000 0.212 129 A C 2.005 179.593 177.584 0.007 0.000 1.265 129 A CA 0.737 52.778 52.037 0.005 0.000 0.626 129 A CB -0.651 18.353 19.000 0.008 0.000 0.943 129 A HN 0.377 nan 8.150 nan 0.000 0.466 130 I N 0.241 120.814 120.570 0.005 0.000 2.161 130 I HA -0.293 3.877 4.170 0.000 0.000 0.246 130 I C 0.545 176.666 176.117 0.006 0.000 1.048 130 I CA 1.453 62.757 61.300 0.007 0.000 1.314 130 I CB -0.069 37.931 38.000 0.000 0.000 1.014 130 I HN 0.182 nan 8.210 nan 0.000 0.418 131 K N 0.960 121.362 120.400 0.003 0.000 2.408 131 K HA 0.189 4.509 4.320 0.000 0.000 0.231 131 K C 0.228 176.832 176.600 0.005 0.000 1.261 131 K CA 0.612 56.901 56.287 0.003 0.000 1.193 131 K CB 0.269 32.770 32.500 0.000 0.000 1.431 131 K HN 0.449 nan 8.250 nan 0.000 0.243 132 A N 0.084 122.909 122.820 0.008 0.000 1.608 132 A HA -0.042 4.278 4.320 0.000 0.000 0.188 132 A C 1.409 179.001 177.584 0.013 0.000 2.043 132 A CA -0.202 51.841 52.037 0.010 0.000 1.646 132 A CB -0.044 18.962 19.000 0.010 0.000 1.588 132 A HN 0.141 nan 8.150 nan 0.000 0.277 133 V N 1.393 121.317 119.914 0.017 0.000 2.232 133 V HA -0.257 3.863 4.120 0.000 0.000 0.237 133 V C 2.306 178.412 176.094 0.020 0.000 1.035 133 V CA 2.574 64.887 62.300 0.023 0.000 0.988 133 V CB -1.081 30.760 31.823 0.029 0.000 0.636 133 V HN 0.641 nan 8.190 nan 0.000 0.456 134 E N 0.893 121.103 120.200 0.017 0.000 2.085 134 E HA -0.167 4.183 4.350 0.000 0.000 0.194 134 E C 1.689 178.296 176.600 0.010 0.000 0.994 134 E CA 1.242 57.651 56.400 0.013 0.000 0.801 134 E CB -0.402 29.303 29.700 0.009 0.000 0.743 134 E HN 0.570 nan 8.360 nan 0.000 0.453 135 A N 0.372 123.198 122.820 0.009 0.000 2.358 135 A HA 0.311 4.631 4.320 0.000 0.000 0.232 135 A C 0.854 178.442 177.584 0.008 0.000 1.498 135 A CA 0.883 52.924 52.037 0.007 0.000 1.400 135 A CB -0.755 18.249 19.000 0.006 0.000 0.852 135 A HN 0.271 nan 8.150 nan 0.000 0.605 136 A N -1.627 121.199 122.820 0.009 0.000 2.381 136 A HA 0.478 4.798 4.320 0.000 0.000 0.221 136 A C 0.895 178.486 177.584 0.012 0.000 2.888 136 A CA 0.383 52.425 52.037 0.009 0.000 1.615 136 A CB -1.045 17.961 19.000 0.009 0.000 0.166 136 A HN 2.395 nan 8.150 nan 0.000 0.586 137 G N -1.379 107.429 108.800 0.013 0.000 3.434 137 G HA2 0.624 4.584 3.960 0.000 0.000 0.686 137 G HA3 0.624 4.584 3.960 0.000 0.000 0.686 137 G C 0.719 175.632 174.900 0.023 0.000 1.099 137 G CA 0.770 45.880 45.100 0.017 0.000 0.931 137 G HN 2.718 nan 8.290 nan 0.000 0.520 138 G N 0.516 109.330 108.800 0.024 0.000 2.320 138 G HA2 0.648 4.608 3.960 0.000 0.000 0.274 138 G HA3 0.648 4.608 3.960 0.000 0.000 0.274 138 G C -0.624 174.290 174.900 0.023 0.000 1.324 138 G CA 0.135 45.254 45.100 0.032 0.000 0.957 138 G HN 1.574 nan 8.290 nan 0.000 0.481 139 R N -0.232 120.283 120.500 0.024 0.000 3.146 139 R HA 0.335 4.675 4.340 0.000 0.000 0.235 139 R C -0.633 175.664 176.300 -0.005 0.000 1.624 139 R CA -0.435 55.666 56.100 0.002 0.000 0.995 139 R CB 0.749 31.040 30.300 -0.014 0.000 1.490 139 R HN 0.705 nan 8.270 nan 0.000 0.434 140 V N 4.231 124.152 119.914 0.011 0.000 2.452 140 V HA -0.001 4.119 4.120 0.000 0.000 0.286 140 V C 1.157 177.242 176.094 -0.016 0.000 0.995 140 V CA 0.164 62.477 62.300 0.021 0.000 1.116 140 V CB 0.655 32.495 31.823 0.029 0.000 0.954 140 V HN 0.277 nan 8.190 nan 0.000 0.473 141 V N 7.140 127.020 119.914 -0.056 0.000 2.999 141 V HA 0.250 4.370 4.120 0.000 0.000 0.307 141 V C 0.254 176.335 176.094 -0.022 0.000 1.084 141 V CA 0.203 62.438 62.300 -0.109 0.000 1.155 141 V CB 0.971 32.623 31.823 -0.285 0.000 0.975 141 V HN 0.662 nan 8.190 nan 0.000 0.490 142 L N 3.627 124.835 121.223 -0.024 0.000 2.545 142 L HA 0.431 4.771 4.340 0.000 0.000 0.258 142 L C -2.374 174.500 176.870 0.006 0.000 0.942 142 L CA -1.551 53.293 54.840 0.007 0.000 0.855 142 L CB 2.262 44.325 42.059 0.008 0.000 1.374 142 L HN 0.522 nan 8.230 nan 0.000 0.411 143 P HA 0.129 nan 4.420 nan 0.000 0.270 143 P C -0.787 176.521 177.300 0.013 0.000 1.221 143 P CA -0.090 63.023 63.100 0.022 0.000 0.788 143 P CB 0.587 32.310 31.700 0.039 0.000 0.904 144 E N 0.000 120.206 120.200 0.011 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.404 56.400 0.007 0.000 0.976 144 E CB 0.000 29.701 29.700 0.002 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440