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 1f18_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMRNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.117 176.094 0.039 0.000 1.182 1 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 Q N 1.602 121.425 119.800 0.039 0.000 2.377 2 Q HA 0.903 5.246 4.340 0.005 0.000 0.271 2 Q C -0.530 175.512 176.000 0.070 0.000 1.077 2 Q CA -0.579 55.261 55.803 0.061 0.000 0.820 2 Q CB 3.016 31.782 28.738 0.047 0.000 1.347 2 Q HN 1.100 nan 8.270 nan 0.000 0.444 3 A N 1.094 123.993 122.820 0.130 0.000 2.566 3 A HA 0.882 5.205 4.320 0.005 0.000 0.292 3 A C -1.705 176.033 177.584 0.256 0.000 1.112 3 A CA -0.604 51.510 52.037 0.129 0.000 0.707 3 A CB 2.166 21.174 19.000 0.015 0.000 1.302 3 A HN 0.433 nan 8.150 nan 0.000 0.409 4 V N -0.624 119.421 119.914 0.218 0.000 3.048 4 V HA 0.793 4.916 4.120 0.005 0.000 0.303 4 V C -1.043 175.173 176.094 0.203 0.000 1.214 4 V CA 0.249 62.691 62.300 0.236 0.000 0.984 4 V CB 1.954 33.848 31.823 0.119 0.000 1.054 4 V HN 2.188 nan 8.190 nan 0.000 0.430 5 A N 5.035 127.998 122.820 0.237 0.000 2.343 5 A HA 0.827 5.149 4.320 0.005 0.000 0.308 5 A C -1.165 176.496 177.584 0.127 0.000 1.092 5 A CA -0.515 51.627 52.037 0.174 0.000 0.751 5 A CB 1.846 20.986 19.000 0.234 0.000 1.203 5 A HN 1.122 nan 8.150 nan 0.000 0.452 6 V N 4.305 124.270 119.914 0.084 0.000 2.333 6 V HA 0.237 4.359 4.120 0.005 0.000 0.274 6 V C -0.045 176.083 176.094 0.058 0.000 1.028 6 V CA -0.188 62.151 62.300 0.065 0.000 0.851 6 V CB 0.709 32.559 31.823 0.045 0.000 1.000 6 V HN 0.725 nan 8.190 nan 0.000 0.456 7 L N 6.105 127.367 121.223 0.065 0.000 2.313 7 L HA 0.496 4.839 4.340 0.005 0.000 0.282 7 L C 0.240 177.128 176.870 0.030 0.000 1.092 7 L CA 0.081 54.952 54.840 0.052 0.000 0.831 7 L CB 0.108 42.210 42.059 0.072 0.000 1.159 7 L HN 0.570 nan 8.230 nan 0.000 0.442 8 K N 2.134 122.545 120.400 0.017 0.000 2.482 8 K HA 0.879 5.201 4.320 0.005 0.000 0.257 8 K C -0.291 176.309 176.600 -0.000 0.000 0.969 8 K CA -0.808 55.485 56.287 0.009 0.000 0.842 8 K CB 2.816 35.322 32.500 0.009 0.000 1.359 8 K HN 0.732 nan 8.250 nan 0.000 0.441 9 G N 0.067 108.866 108.800 -0.001 0.000 2.428 9 G HA2 0.147 4.109 3.960 0.005 0.000 0.304 9 G HA3 0.147 4.109 3.960 0.005 0.000 0.304 9 G C -1.248 173.651 174.900 -0.002 0.000 1.303 9 G CA -0.477 44.620 45.100 -0.006 0.000 0.825 9 G HN 0.506 nan 8.290 nan 0.000 0.484 10 D N 0.044 120.442 120.400 -0.003 0.000 2.440 10 D HA 0.306 4.949 4.640 0.005 0.000 0.216 10 D C 1.597 177.897 176.300 0.001 0.000 1.150 10 D CA 0.613 54.613 54.000 -0.000 0.000 0.832 10 D CB 1.222 42.022 40.800 0.001 0.000 0.992 10 D HN 0.467 nan 8.370 nan 0.000 0.502 11 A N -0.040 122.780 122.820 -0.000 0.000 2.387 11 A HA 0.518 4.841 4.320 0.005 0.000 0.234 11 A C 1.690 179.275 177.584 0.002 0.000 1.253 11 A CA 0.588 52.626 52.037 0.002 0.000 0.894 11 A CB 0.113 19.113 19.000 0.001 0.000 0.963 11 A HN 0.179 nan 8.150 nan 0.000 0.508 12 G N -1.510 107.291 108.800 0.002 0.000 2.195 12 G HA2 -0.210 3.753 3.960 0.005 0.000 0.246 12 G HA3 -0.210 3.753 3.960 0.005 0.000 0.246 12 G C 0.175 175.077 174.900 0.002 0.000 0.984 12 G CA 0.176 45.278 45.100 0.002 0.000 0.633 12 G HN 0.840 nan 8.290 nan 0.000 0.525 13 V N 1.680 121.595 119.914 0.001 0.000 2.427 13 V HA 0.797 4.920 4.120 0.005 0.000 0.286 13 V C 0.505 176.601 176.094 0.004 0.000 1.034 13 V CA 0.284 62.584 62.300 0.000 0.000 0.893 13 V CB 1.453 33.274 31.823 -0.004 0.000 0.982 13 V HN 1.285 nan 8.190 nan 0.000 0.452 14 S N 2.663 118.368 115.700 0.008 0.000 2.588 14 S HA 0.997 5.470 4.470 0.005 0.000 0.269 14 S C -0.468 174.147 174.600 0.024 0.000 1.157 14 S CA -0.081 58.129 58.200 0.016 0.000 0.824 14 S CB 2.154 65.362 63.200 0.013 0.000 1.126 14 S HN 1.574 nan 8.310 nan 0.000 0.464 15 G N -0.533 108.289 108.800 0.036 0.000 2.340 15 G HA2 0.535 4.498 3.960 0.005 0.000 0.299 15 G HA3 0.535 4.498 3.960 0.005 0.000 0.299 15 G C -2.175 172.762 174.900 0.061 0.000 1.291 15 G CA -0.076 45.052 45.100 0.048 0.000 0.841 15 G HN 1.472 nan 8.290 nan 0.000 0.500 16 V N -0.289 119.668 119.914 0.072 0.000 2.733 16 V HA 0.651 4.774 4.120 0.005 0.000 0.306 16 V C -0.570 175.581 176.094 0.095 0.000 1.084 16 V CA -0.668 61.676 62.300 0.074 0.000 0.905 16 V CB 1.756 33.604 31.823 0.042 0.000 1.010 16 V HN 0.776 nan 8.190 nan 0.000 0.424 17 V N 4.639 124.618 119.914 0.109 0.000 2.409 17 V HA 0.520 4.643 4.120 0.005 0.000 0.291 17 V C -0.154 175.896 176.094 -0.072 0.000 1.020 17 V CA -0.866 61.471 62.300 0.062 0.000 0.848 17 V CB 1.784 33.702 31.823 0.158 0.000 0.990 17 V HN 0.822 nan 8.190 nan 0.000 0.430 18 K N 3.943 124.215 120.400 -0.213 0.000 2.156 18 K HA 0.749 5.072 4.320 0.005 0.000 0.254 18 K C -1.514 174.815 176.600 -0.451 0.000 0.950 18 K CA -0.418 55.758 56.287 -0.184 0.000 0.849 18 K CB 1.975 34.420 32.500 -0.092 0.000 1.100 18 K HN 0.459 nan 8.250 nan 0.000 0.434 19 F N 0.910 120.854 119.950 -0.009 0.000 2.540 19 F HA 0.345 4.875 4.527 0.004 0.000 0.317 19 F C -0.164 175.621 175.800 -0.024 0.000 1.104 19 F CA -0.717 57.267 58.000 -0.026 0.000 0.913 19 F CB 2.220 41.210 39.000 -0.017 0.000 1.170 19 F HN 0.446 nan 8.300 nan 0.000 0.450 20 E N 2.511 122.785 120.200 0.122 0.000 2.278 20 E HA 0.361 4.714 4.350 0.005 0.000 0.272 20 E C -1.737 174.905 176.600 0.069 0.000 0.890 20 E CA -0.615 55.830 56.400 0.076 0.000 0.770 20 E CB 1.817 31.532 29.700 0.026 0.000 1.212 20 E HN 0.695 nan 8.360 nan 0.000 0.415 21 Q N 3.402 123.240 119.800 0.064 0.000 2.271 21 Q HA 0.522 4.865 4.340 0.005 0.000 0.268 21 Q C -0.552 175.471 176.000 0.038 0.000 1.021 21 Q CA -0.157 55.678 55.803 0.053 0.000 0.802 21 Q CB 1.766 30.541 28.738 0.062 0.000 1.282 21 Q HN 0.711 nan 8.270 nan 0.000 0.431 22 A N 2.586 125.425 122.820 0.032 0.000 1.872 22 A HA 0.062 4.385 4.320 0.005 0.000 0.214 22 A C 0.532 178.130 177.584 0.024 0.000 1.187 22 A CA 1.631 53.683 52.037 0.025 0.000 0.614 22 A CB 0.031 19.044 19.000 0.022 0.000 0.826 22 A HN 0.745 nan 8.150 nan 0.000 0.442 23 S N -2.762 112.955 115.700 0.028 0.000 2.596 23 S HA 0.423 4.896 4.470 0.005 0.000 0.270 23 S C 0.240 174.860 174.600 0.033 0.000 1.155 23 S CA 0.162 58.378 58.200 0.027 0.000 0.827 23 S CB 1.370 64.584 63.200 0.023 0.000 1.130 23 S HN 0.328 nan 8.310 nan 0.000 0.467 24 E N 1.171 121.391 120.200 0.033 0.000 2.114 24 E HA -0.219 4.134 4.350 0.005 0.000 0.199 24 E C 1.710 178.337 176.600 0.046 0.000 1.008 24 E CA 2.075 58.500 56.400 0.041 0.000 0.810 24 E CB -0.237 29.486 29.700 0.039 0.000 0.739 24 E HN 0.773 nan 8.360 nan 0.000 0.456 25 S N -0.327 115.396 115.700 0.038 0.000 2.562 25 S HA 0.026 4.499 4.470 0.005 0.000 0.221 25 S C 0.621 175.245 174.600 0.040 0.000 0.975 25 S CA -0.090 58.132 58.200 0.037 0.000 0.918 25 S CB 0.152 63.369 63.200 0.028 0.000 0.772 25 S HN 0.080 nan 8.310 nan 0.000 0.531 26 E N 2.451 122.676 120.200 0.040 0.000 2.314 26 E HA 0.450 4.803 4.350 0.005 0.000 0.262 26 E C -2.695 173.937 176.600 0.053 0.000 1.093 26 E CA -2.514 53.910 56.400 0.041 0.000 0.908 26 E CB 0.259 29.980 29.700 0.035 0.000 1.091 26 E HN 0.168 nan 8.360 nan 0.000 0.425 27 P HA 0.086 nan 4.420 nan 0.000 0.272 27 P C -0.629 176.712 177.300 0.068 0.000 1.223 27 P CA 0.090 63.232 63.100 0.070 0.000 0.784 27 P CB 0.482 32.223 31.700 0.069 0.000 0.923 28 T N 1.808 116.414 114.554 0.087 0.000 2.799 28 T HA 0.309 4.662 4.350 0.005 0.000 0.286 28 T C -0.033 174.689 174.700 0.036 0.000 0.973 28 T CA -0.188 61.965 62.100 0.088 0.000 1.035 28 T CB 0.126 69.085 68.868 0.152 0.000 0.932 28 T HN 0.205 nan 8.240 nan 0.000 0.469 29 T N 3.506 118.056 114.554 -0.007 0.000 2.728 29 T HA 0.404 4.756 4.350 0.005 0.000 0.296 29 T C 0.013 174.581 174.700 -0.220 0.000 0.940 29 T CA -0.449 61.588 62.100 -0.104 0.000 1.013 29 T CB 0.418 69.242 68.868 -0.074 0.000 0.912 29 T HN 0.304 nan 8.240 nan 0.000 0.484 30 V N 4.573 124.201 119.914 -0.478 0.000 2.370 30 V HA 0.604 4.726 4.120 0.005 0.000 0.283 30 V C 0.227 175.981 176.094 -0.567 0.000 1.023 30 V CA -0.766 61.124 62.300 -0.683 0.000 0.857 30 V CB 1.291 32.546 31.823 -0.946 0.000 0.985 30 V HN 1.030 nan 8.190 nan 0.000 0.443 31 S N 4.691 120.171 115.700 -0.367 0.000 2.542 31 S HA 0.930 5.403 4.470 0.005 0.000 0.293 31 S C -1.095 173.436 174.600 -0.116 0.000 1.089 31 S CA -0.761 57.284 58.200 -0.257 0.000 0.961 31 S CB 2.034 65.091 63.200 -0.239 0.000 1.062 31 S HN 0.855 nan 8.310 nan 0.000 0.483 32 Y N -1.481 118.754 120.300 -0.107 0.000 2.571 32 Y HA 0.799 5.352 4.550 0.004 0.000 0.341 32 Y C -1.116 174.732 175.900 -0.086 0.000 1.076 32 Y CA -1.053 56.997 58.100 -0.083 0.000 1.029 32 Y CB 1.301 39.703 38.460 -0.096 0.000 1.308 32 Y HN 0.686 nan 8.280 nan 0.000 0.461 33 E N 3.151 123.393 120.200 0.071 0.000 2.265 33 E HA 0.571 4.924 4.350 0.005 0.000 0.262 33 E C -1.617 175.027 176.600 0.074 0.000 0.889 33 E CA -0.567 55.849 56.400 0.028 0.000 0.789 33 E CB 2.504 32.193 29.700 -0.018 0.000 1.221 33 E HN 0.697 nan 8.360 nan 0.000 0.414 34 I N 2.064 122.677 120.570 0.072 0.000 2.499 34 I HA 0.575 4.748 4.170 0.005 0.000 0.288 34 I C -0.332 175.793 176.117 0.014 0.000 1.048 34 I CA -0.768 60.551 61.300 0.032 0.000 1.062 34 I CB 1.916 39.906 38.000 -0.017 0.000 1.238 34 I HN 0.432 nan 8.210 nan 0.000 0.426 35 A N 3.580 126.405 122.820 0.009 0.000 2.322 35 A HA 0.849 5.172 4.320 0.005 0.000 0.327 35 A C 0.769 178.354 177.584 0.002 0.000 1.134 35 A CA 0.023 52.063 52.037 0.004 0.000 0.831 35 A CB 1.272 20.275 19.000 0.004 0.000 1.288 35 A HN 1.261 nan 8.150 nan 0.000 0.472 36 G N 0.375 109.175 108.800 0.001 0.000 2.157 36 G HA2 -0.210 3.753 3.960 0.005 0.000 0.248 36 G HA3 -0.210 3.753 3.960 0.005 0.000 0.248 36 G C 0.071 174.971 174.900 0.000 0.000 0.979 36 G CA 0.213 45.313 45.100 0.001 0.000 0.650 36 G HN 0.809 nan 8.290 nan 0.000 0.529 37 N N 0.558 119.257 118.700 -0.002 0.000 2.408 37 N HA 0.405 5.148 4.740 0.005 0.000 0.260 37 N C 0.559 176.070 175.510 0.001 0.000 1.242 37 N CA 0.092 53.141 53.050 -0.002 0.000 0.959 37 N CB 0.635 39.115 38.487 -0.011 0.000 1.201 37 N HN 0.204 nan 8.380 nan 0.000 0.511 38 S N 1.799 117.502 115.700 0.004 0.000 2.558 38 S HA 0.117 4.590 4.470 0.005 0.000 0.288 38 S C -2.001 172.602 174.600 0.003 0.000 1.318 38 S CA -0.620 57.584 58.200 0.006 0.000 1.056 38 S CB 0.324 63.530 63.200 0.010 0.000 0.853 38 S HN 0.457 nan 8.310 nan 0.000 0.505 39 P HA 0.224 nan 4.420 nan 0.000 0.279 39 P C -0.692 176.610 177.300 0.003 0.000 1.252 39 P CA -0.460 62.642 63.100 0.003 0.000 0.811 39 P CB 0.316 32.018 31.700 0.003 0.000 1.035 40 N N -1.703 116.998 118.700 0.003 0.000 2.725 40 N HA -0.173 4.570 4.740 0.005 0.000 0.251 40 N C -0.053 175.459 175.510 0.004 0.000 1.031 40 N CA 1.373 54.425 53.050 0.003 0.000 0.720 40 N CB -1.744 36.745 38.487 0.003 0.000 0.930 40 N HN 0.687 nan 8.380 nan 0.000 0.543 41 A N -0.261 122.561 122.820 0.003 0.000 2.475 41 A HA 0.771 5.093 4.320 0.005 0.000 0.281 41 A C -0.685 176.899 177.584 -0.000 0.000 1.263 41 A CA -0.616 51.423 52.037 0.004 0.000 0.776 41 A CB 1.808 20.812 19.000 0.007 0.000 1.347 41 A HN 0.127 nan 8.150 nan 0.000 0.443 42 E N 0.537 120.738 120.200 0.002 0.000 2.224 42 E HA 0.499 4.852 4.350 0.005 0.000 0.265 42 E C -1.234 175.369 176.600 0.005 0.000 0.878 42 E CA -0.828 55.570 56.400 -0.003 0.000 0.759 42 E CB 1.818 31.519 29.700 0.002 0.000 1.164 42 E HN 0.412 nan 8.360 nan 0.000 0.414 43 R N 1.119 121.612 120.500 -0.011 0.000 2.561 43 R HA 0.379 4.722 4.340 0.005 0.000 0.297 43 R C 0.019 176.334 176.300 0.024 0.000 0.969 43 R CA -0.872 55.238 56.100 0.016 0.000 0.879 43 R CB 1.779 32.078 30.300 -0.002 0.000 1.178 43 R HN 0.680 nan 8.270 nan 0.000 0.445 44 G N 1.780 110.631 108.800 0.085 0.000 2.414 44 G HA2 0.180 4.143 3.960 0.005 0.000 0.236 44 G HA3 0.180 4.143 3.960 0.005 0.000 0.236 44 G C -0.918 173.985 174.900 0.005 0.000 1.293 44 G CA 0.242 45.361 45.100 0.031 0.000 0.869 44 G HN 0.416 nan 8.290 nan 0.000 0.556 45 F N 2.767 122.382 119.950 -0.557 0.000 2.730 45 F HA 0.518 5.048 4.527 0.004 0.000 0.335 45 F C -0.611 174.896 175.800 -0.487 0.000 1.212 45 F CA -1.040 56.719 58.000 -0.402 0.000 1.016 45 F CB 1.077 39.913 39.000 -0.274 0.000 1.290 45 F HN 0.664 nan 8.300 nan 0.000 0.495 46 H N 4.784 123.804 119.070 -0.083 0.000 2.985 46 H HA 0.632 5.190 4.556 0.004 0.000 0.360 46 H C -1.017 174.283 175.328 -0.048 0.000 1.221 46 H CA -1.202 54.763 56.048 -0.138 0.000 1.121 46 H CB 1.907 31.498 29.762 -0.285 0.000 1.854 46 H HN 0.258 nan 8.280 nan 0.000 0.551 47 I N 2.336 122.978 120.570 0.121 0.000 2.315 47 I HA 0.151 4.324 4.170 0.005 0.000 0.291 47 I C 0.315 176.541 176.117 0.182 0.000 1.006 47 I CA 0.009 61.386 61.300 0.128 0.000 1.265 47 I CB 0.162 38.222 38.000 0.100 0.000 1.387 47 I HN 0.557 nan 8.210 nan 0.000 0.475 48 H N 3.962 123.056 119.070 0.041 0.000 2.525 48 H HA 0.162 4.721 4.556 0.004 0.000 0.340 48 H C 0.714 175.991 175.328 -0.086 0.000 1.168 48 H CA -0.461 55.619 56.048 0.052 0.000 1.247 48 H CB 2.418 32.236 29.762 0.092 0.000 1.568 48 H HN 0.595 nan 8.280 nan 0.000 0.536 49 E N 1.922 122.058 120.200 -0.108 0.000 2.070 49 E HA -0.145 4.208 4.350 0.005 0.000 0.197 49 E C -0.459 175.780 176.600 -0.601 0.000 1.004 49 E CA 1.292 57.410 56.400 -0.469 0.000 0.805 49 E CB 0.238 29.422 29.700 -0.861 0.000 0.744 49 E HN 0.245 nan 8.360 nan 0.000 0.451 50 F N -1.101 118.857 119.950 0.013 0.000 2.458 50 F HA 0.445 4.975 4.527 0.004 0.000 0.330 50 F C 0.946 176.726 175.800 -0.033 0.000 1.082 50 F CA -0.775 57.210 58.000 -0.025 0.000 0.995 50 F CB 1.788 40.787 39.000 -0.001 0.000 1.170 50 F HN -0.144 nan 8.300 nan 0.000 0.478 51 G N 0.918 109.804 108.800 0.142 0.000 3.882 51 G HA2 0.110 4.072 3.960 0.005 0.000 0.283 51 G HA3 0.110 4.072 3.960 0.005 0.000 0.283 51 G C -0.866 174.069 174.900 0.060 0.000 1.283 51 G CA -0.145 44.987 45.100 0.052 0.000 1.402 51 G HN 0.494 nan 8.290 nan 0.000 0.618 52 D N 0.771 121.226 120.400 0.092 0.000 2.414 52 D HA 0.475 5.117 4.640 0.005 0.000 0.232 52 D C 0.566 176.885 176.300 0.031 0.000 1.070 52 D CA -0.677 53.347 54.000 0.041 0.000 0.839 52 D CB 1.674 42.481 40.800 0.013 0.000 1.079 52 D HN 0.063 nan 8.370 nan 0.000 0.521 53 A N 2.918 125.745 122.820 0.012 0.000 2.545 53 A HA 0.110 4.433 4.320 0.005 0.000 0.277 53 A C 1.591 179.176 177.584 0.000 0.000 1.301 53 A CA 0.168 52.210 52.037 0.007 0.000 0.935 53 A CB -0.328 18.675 19.000 0.005 0.000 1.093 53 A HN 0.578 nan 8.150 nan 0.000 0.519 54 T N -2.438 112.113 114.554 -0.005 0.000 2.962 54 T HA -0.068 4.284 4.350 0.005 0.000 0.270 54 T C 0.758 175.454 174.700 -0.007 0.000 1.088 54 T CA 1.399 63.493 62.100 -0.010 0.000 1.127 54 T CB -0.271 68.585 68.868 -0.020 0.000 0.883 54 T HN 0.329 nan 8.240 nan 0.000 0.493 55 N N 0.973 119.672 118.700 -0.002 0.000 2.844 55 N HA 0.422 5.165 4.740 0.005 0.000 0.268 55 N C 0.826 176.339 175.510 0.004 0.000 1.574 55 N CA 0.486 53.537 53.050 0.001 0.000 0.838 55 N CB 0.363 38.851 38.487 0.003 0.000 1.177 55 N HN 0.489 nan 8.380 nan 0.000 0.495 56 G N 1.186 109.986 108.800 0.001 0.000 2.651 56 G HA2 -0.368 3.594 3.960 0.005 0.000 0.315 56 G HA3 -0.368 3.594 3.960 0.005 0.000 0.315 56 G C 0.835 175.731 174.900 -0.007 0.000 1.258 56 G CA 0.557 45.655 45.100 -0.003 0.000 1.002 56 G HN 0.542 nan 8.290 nan 0.000 0.551 57 c N 0.294 118.885 118.600 -0.015 0.000 2.906 57 c HA 0.434 5.007 4.570 0.005 0.000 0.274 57 c C 2.815 176.898 174.090 -0.013 0.000 1.257 57 c CA 0.531 56.839 56.329 -0.036 0.000 1.695 57 c CB -0.759 41.705 42.510 -0.077 0.000 1.958 57 c HN 0.516 nan 8.230 nan 0.000 0.619 58 V N 2.059 121.983 119.914 0.016 0.000 2.307 58 V HA -0.154 3.969 4.120 0.005 0.000 0.245 58 V C 2.468 178.606 176.094 0.074 0.000 1.045 58 V CA 2.606 64.933 62.300 0.046 0.000 1.024 58 V CB -0.881 30.964 31.823 0.036 0.000 0.651 58 V HN 0.691 nan 8.190 nan 0.000 0.449 59 S N 1.081 116.815 115.700 0.057 0.000 2.584 59 S HA -0.008 4.465 4.470 0.005 0.000 0.240 59 S C 1.870 176.563 174.600 0.155 0.000 0.975 59 S CA 0.915 59.158 58.200 0.072 0.000 0.949 59 S CB -0.437 62.777 63.200 0.023 0.000 0.761 59 S HN 0.563 nan 8.310 nan 0.000 0.536 60 A N 1.506 124.416 122.820 0.150 0.000 2.121 60 A HA 0.470 4.793 4.320 0.005 0.000 0.218 60 A C 1.623 179.411 177.584 0.340 0.000 1.154 60 A CA 0.810 52.967 52.037 0.200 0.000 0.679 60 A CB -1.297 17.734 19.000 0.053 0.000 0.795 60 A HN 1.499 nan 8.150 nan 0.000 0.458 61 G N -0.979 108.030 108.800 0.347 0.000 2.642 61 G HA2 -0.149 3.814 3.960 0.005 0.000 0.231 61 G HA3 -0.149 3.814 3.960 0.005 0.000 0.231 61 G C -2.572 172.505 174.900 0.295 0.000 1.338 61 G CA -0.192 45.118 45.100 0.350 0.000 0.883 61 G HN 0.541 nan 8.290 nan 0.000 0.570 62 P HA 0.305 nan 4.420 nan 0.000 0.282 62 P C -0.193 176.971 177.300 -0.227 0.000 1.287 62 P CA -0.491 62.566 63.100 -0.072 0.000 0.792 62 P CB 0.425 32.037 31.700 -0.146 0.000 1.163 63 H N -0.860 117.883 119.070 -0.545 0.000 2.897 63 H HA 0.003 4.561 4.556 0.004 0.000 0.347 63 H C 0.062 175.180 175.328 -0.350 0.000 1.068 63 H CA -0.588 55.125 56.048 -0.558 0.000 1.426 63 H CB -0.057 29.440 29.762 -0.442 0.000 1.410 63 H HN 0.287 nan 8.280 nan 0.000 0.597 64 F N 3.640 123.457 119.950 -0.222 0.000 2.557 64 F HA -0.024 4.505 4.527 0.004 0.000 0.384 64 F C 0.203 175.868 175.800 -0.225 0.000 1.057 64 F CA -0.430 57.429 58.000 -0.236 0.000 1.169 64 F CB -0.151 38.742 39.000 -0.179 0.000 1.070 64 F HN 0.484 nan 8.300 nan 0.000 0.554 65 N N 8.092 126.423 118.700 -0.615 0.000 2.687 65 N HA 0.291 5.033 4.740 0.005 0.000 0.275 65 N C -2.044 173.117 175.510 -0.581 0.000 1.789 65 N CA -1.510 51.206 53.050 -0.555 0.000 0.806 65 N CB 0.588 38.778 38.487 -0.496 0.000 1.256 65 N HN 0.269 nan 8.380 nan 0.000 0.500 66 P HA -0.046 nan 4.420 nan 0.000 0.220 66 P C 0.452 177.395 177.300 -0.594 0.000 1.148 66 P CA 0.850 63.470 63.100 -0.799 0.000 0.803 66 P CB 0.012 31.065 31.700 -1.078 0.000 0.782 67 F N 0.225 120.066 119.950 -0.182 0.000 2.765 67 F HA 0.263 4.793 4.527 0.004 0.000 0.302 67 F C 1.009 176.771 175.800 -0.064 0.000 1.111 67 F CA -0.660 57.280 58.000 -0.100 0.000 1.359 67 F CB -0.745 38.203 39.000 -0.086 0.000 1.097 67 F HN -0.168 nan 8.300 nan 0.000 0.577 68 K N 0.814 121.234 120.400 0.034 0.000 3.257 68 K HA -0.199 4.123 4.320 0.005 0.000 0.270 68 K C -0.227 176.421 176.600 0.080 0.000 0.984 68 K CA 0.363 56.670 56.287 0.033 0.000 0.739 68 K CB -1.106 31.406 32.500 0.020 0.000 1.351 68 K HN 0.139 nan 8.250 nan 0.000 0.463 69 K N 0.373 120.853 120.400 0.133 0.000 2.245 69 K HA 0.359 4.682 4.320 0.005 0.000 0.234 69 K C 0.898 177.575 176.600 0.129 0.000 1.021 69 K CA -0.411 55.940 56.287 0.107 0.000 0.898 69 K CB 0.924 33.476 32.500 0.087 0.000 1.163 69 K HN 0.295 nan 8.250 nan 0.000 0.459 70 T N -2.019 112.531 114.554 -0.007 0.000 2.874 70 T HA 0.137 4.489 4.350 0.005 0.000 0.281 70 T C 0.239 174.661 174.700 -0.464 0.000 0.994 70 T CA -0.466 61.584 62.100 -0.082 0.000 1.015 70 T CB 0.540 69.375 68.868 -0.054 0.000 1.028 70 T HN 0.502 nan 8.240 nan 0.000 0.523 71 H N -0.358 118.317 119.070 -0.658 0.000 2.886 71 H HA 0.511 5.069 4.556 0.004 0.000 0.329 71 H C 0.457 175.593 175.328 -0.320 0.000 1.044 71 H CA 1.355 56.968 56.048 -0.724 0.000 1.456 71 H CB -0.262 29.317 29.762 -0.306 0.000 1.464 71 H HN 1.022 nan 8.280 nan 0.000 0.573 72 G N 2.148 110.463 108.800 -0.810 0.000 2.788 72 G HA2 0.594 4.557 3.960 0.005 0.000 0.293 72 G HA3 0.594 4.557 3.960 0.005 0.000 0.293 72 G C -1.214 173.447 174.900 -0.398 0.000 1.392 72 G CA -0.455 44.375 45.100 -0.450 0.000 0.810 72 G HN 0.874 nan 8.290 nan 0.000 0.508 73 A N -0.117 122.581 122.820 -0.203 0.000 2.351 73 A HA 0.649 4.972 4.320 0.005 0.000 0.257 73 A C -1.161 176.357 177.584 -0.110 0.000 1.087 73 A CA -0.897 51.064 52.037 -0.127 0.000 0.798 73 A CB 0.590 19.544 19.000 -0.076 0.000 1.033 73 A HN 0.326 nan 8.150 nan 0.000 0.488 74 P HA -0.161 nan 4.420 nan 0.000 0.216 74 P C 1.315 178.595 177.300 -0.033 0.000 1.150 74 P CA 2.300 65.365 63.100 -0.057 0.000 0.843 74 P CB -0.014 31.631 31.700 -0.091 0.000 0.787 75 T N -5.300 109.231 114.554 -0.038 0.000 3.169 75 T HA 0.072 4.425 4.350 0.005 0.000 0.250 75 T C 0.390 175.072 174.700 -0.030 0.000 1.111 75 T CA -0.112 61.974 62.100 -0.023 0.000 1.010 75 T CB -0.633 68.223 68.868 -0.020 0.000 0.984 75 T HN -0.078 nan 8.240 nan 0.000 0.537 76 D N 1.865 122.236 120.400 -0.047 0.000 2.255 76 D HA 0.233 4.876 4.640 0.005 0.000 0.249 76 D C 1.107 177.379 176.300 -0.046 0.000 1.078 76 D CA -0.495 53.473 54.000 -0.053 0.000 0.896 76 D CB 1.290 42.041 40.800 -0.081 0.000 1.194 76 D HN 0.263 nan 8.370 nan 0.000 0.429 77 E N 0.186 120.361 120.200 -0.041 0.000 2.106 77 E HA -0.037 4.316 4.350 0.005 0.000 0.192 77 E C 0.219 176.792 176.600 -0.044 0.000 0.984 77 E CA 0.720 57.096 56.400 -0.039 0.000 0.806 77 E CB 0.309 29.986 29.700 -0.039 0.000 0.750 77 E HN 0.168 nan 8.360 nan 0.000 0.458 78 V N 3.470 123.351 119.914 -0.054 0.000 2.339 78 V HA 0.191 4.314 4.120 0.005 0.000 0.261 78 V C 0.031 176.062 176.094 -0.106 0.000 1.058 78 V CA -0.093 62.169 62.300 -0.062 0.000 0.897 78 V CB -0.181 31.607 31.823 -0.057 0.000 1.052 78 V HN 0.248 nan 8.190 nan 0.000 0.480 79 R N 2.081 122.521 120.500 -0.099 0.000 2.716 79 R HA 0.550 4.892 4.340 0.005 0.000 0.271 79 R C -1.092 175.170 176.300 -0.063 0.000 1.028 79 R CA -1.058 54.934 56.100 -0.180 0.000 0.883 79 R CB 1.364 31.574 30.300 -0.149 0.000 1.250 79 R HN 0.562 nan 8.270 nan 0.000 0.465 80 H N -0.132 118.907 119.070 -0.051 0.000 2.629 80 H HA 0.101 4.660 4.556 0.004 0.000 0.357 80 H C 1.113 176.415 175.328 -0.043 0.000 1.121 80 H CA -0.608 55.414 56.048 -0.043 0.000 1.406 80 H CB 1.769 31.538 29.762 0.013 0.000 1.456 80 H HN 0.286 nan 8.280 nan 0.000 0.579 81 V N 2.797 122.727 119.914 0.027 0.000 2.324 81 V HA -0.251 3.872 4.120 0.005 0.000 0.250 81 V C 2.303 178.463 176.094 0.109 0.000 1.060 81 V CA 2.399 64.712 62.300 0.022 0.000 1.042 81 V CB -0.705 30.997 31.823 -0.202 0.000 0.650 81 V HN 1.083 nan 8.190 nan 0.000 0.450 82 G N -0.712 108.160 108.800 0.120 0.000 2.776 82 G HA2 -0.089 3.873 3.960 0.005 0.000 0.209 82 G HA3 -0.089 3.873 3.960 0.005 0.000 0.209 82 G C 0.190 175.158 174.900 0.114 0.000 1.145 82 G CA -0.040 45.150 45.100 0.149 0.000 0.791 82 G HN 0.470 nan 8.290 nan 0.000 0.530 83 D N 1.417 121.882 120.400 0.108 0.000 2.367 83 D HA 0.263 4.905 4.640 0.005 0.000 0.255 83 D C 0.740 177.096 176.300 0.095 0.000 1.300 83 D CA 0.480 54.539 54.000 0.099 0.000 0.959 83 D CB 0.568 41.325 40.800 -0.070 0.000 1.064 83 D HN 0.195 nan 8.370 nan 0.000 0.509 84 M N 1.197 120.870 119.600 0.122 0.000 2.613 84 M HA 0.377 4.859 4.480 0.005 0.000 0.301 84 M C 0.846 177.121 176.300 -0.042 0.000 1.205 84 M CA -1.042 54.273 55.300 0.026 0.000 0.950 84 M CB 1.520 34.182 32.600 0.103 0.000 1.585 84 M HN 0.142 nan 8.290 nan 0.000 0.490 85 R N 0.867 121.215 120.500 -0.253 0.000 2.738 85 R HA 0.199 4.541 4.340 0.005 0.000 0.268 85 R C -0.405 175.850 176.300 -0.075 0.000 1.062 85 R CA -0.473 55.513 56.100 -0.190 0.000 1.158 85 R CB 0.067 30.166 30.300 -0.336 0.000 1.046 85 R HN 0.501 nan 8.270 nan 0.000 0.493 86 N N 0.658 119.330 118.700 -0.047 0.000 2.454 86 N HA 0.026 4.769 4.740 0.005 0.000 0.254 86 N C -0.287 175.158 175.510 -0.108 0.000 1.228 86 N CA 0.051 53.078 53.050 -0.038 0.000 0.900 86 N CB 1.207 39.686 38.487 -0.014 0.000 1.089 86 N HN 0.480 nan 8.380 nan 0.000 0.449 87 V N 0.008 119.808 119.914 -0.191 0.000 2.465 87 V HA 0.385 4.508 4.120 0.005 0.000 0.279 87 V C 0.274 176.306 176.094 -0.103 0.000 1.045 87 V CA -0.762 61.379 62.300 -0.265 0.000 0.938 87 V CB 0.847 32.269 31.823 -0.668 0.000 0.986 87 V HN 0.391 nan 8.190 nan 0.000 0.467 88 K N 3.531 123.918 120.400 -0.022 0.000 2.205 88 K HA 0.499 4.822 4.320 0.005 0.000 0.279 88 K C 0.343 176.948 176.600 0.008 0.000 1.027 88 K CA -0.134 56.152 56.287 -0.002 0.000 0.932 88 K CB 1.382 33.891 32.500 0.015 0.000 1.032 88 K HN 0.994 nan 8.250 nan 0.000 0.466 89 T N -0.626 113.927 114.554 -0.001 0.000 2.859 89 T HA 0.210 4.562 4.350 0.005 0.000 0.281 89 T C 0.014 174.716 174.700 0.004 0.000 1.005 89 T CA -1.105 60.996 62.100 0.001 0.000 1.025 89 T CB 1.135 69.999 68.868 -0.006 0.000 0.977 89 T HN 0.592 nan 8.240 nan 0.000 0.458 90 D N 1.538 121.941 120.400 0.004 0.000 2.403 90 D HA 0.066 4.709 4.640 0.005 0.000 0.278 90 D C 1.422 177.723 176.300 0.001 0.000 1.230 90 D CA -0.548 53.453 54.000 0.002 0.000 1.062 90 D CB 0.303 41.103 40.800 0.000 0.000 1.119 90 D HN 0.634 nan 8.370 nan 0.000 0.557 91 E N -0.500 119.700 120.200 0.000 0.000 2.418 91 E HA -0.160 4.193 4.350 0.005 0.000 0.197 91 E C 0.173 176.773 176.600 0.000 0.000 1.026 91 E CA 0.644 57.045 56.400 0.001 0.000 0.862 91 E CB -0.502 29.198 29.700 0.000 0.000 0.799 91 E HN 0.369 nan 8.360 nan 0.000 0.518 92 N N 0.582 119.281 118.700 -0.000 0.000 2.230 92 N HA 0.105 4.848 4.740 0.005 0.000 0.202 92 N C 0.746 176.256 175.510 -0.000 0.000 1.119 92 N CA 0.732 53.782 53.050 -0.001 0.000 0.851 92 N CB 1.083 39.569 38.487 -0.002 0.000 0.990 92 N HN 0.395 nan 8.380 nan 0.000 0.497 93 G N 0.538 109.338 108.800 0.000 0.000 2.147 93 G HA2 -0.253 3.709 3.960 0.005 0.000 0.244 93 G HA3 -0.253 3.709 3.960 0.005 0.000 0.244 93 G C -0.148 174.751 174.900 -0.000 0.000 1.005 93 G CA 0.145 45.245 45.100 0.000 0.000 0.713 93 G HN 0.179 nan 8.290 nan 0.000 0.515 94 V N 0.419 120.333 119.914 0.001 0.000 2.439 94 V HA 0.776 4.899 4.120 0.005 0.000 0.282 94 V C 0.627 176.729 176.094 0.014 0.000 1.039 94 V CA -0.082 62.220 62.300 0.004 0.000 0.913 94 V CB 1.675 33.498 31.823 -0.001 0.000 0.983 94 V HN 1.156 nan 8.190 nan 0.000 0.460 95 A N 5.284 128.123 122.820 0.032 0.000 2.287 95 A HA 0.810 5.133 4.320 0.005 0.000 0.317 95 A C -0.424 177.244 177.584 0.139 0.000 1.220 95 A CA -0.633 51.460 52.037 0.093 0.000 0.835 95 A CB 0.872 19.897 19.000 0.042 0.000 1.180 95 A HN 0.784 nan 8.150 nan 0.000 0.500 96 K N 2.274 122.701 120.400 0.046 0.000 2.513 96 K HA 0.663 4.985 4.320 0.005 0.000 0.251 96 K C -0.275 176.057 176.600 -0.447 0.000 0.939 96 K CA 0.018 56.166 56.287 -0.231 0.000 0.793 96 K CB 2.017 34.431 32.500 -0.144 0.000 1.241 96 K HN 1.349 nan 8.250 nan 0.000 0.431 97 G N 0.622 108.822 108.800 -1.000 0.000 2.325 97 G HA2 0.446 4.408 3.960 0.005 0.000 0.295 97 G HA3 0.446 4.408 3.960 0.005 0.000 0.295 97 G C -1.690 172.790 174.900 -0.700 0.000 1.274 97 G CA -0.233 44.464 45.100 -0.673 0.000 0.857 97 G HN 0.887 nan 8.290 nan 0.000 0.499 98 S N -1.463 114.125 115.700 -0.187 0.000 2.578 98 S HA 0.886 5.358 4.470 0.005 0.000 0.272 98 S C -1.119 173.580 174.600 0.165 0.000 1.145 98 S CA -0.317 57.825 58.200 -0.097 0.000 0.835 98 S CB 1.589 64.682 63.200 -0.178 0.000 1.104 98 S HN 2.231 nan 8.310 nan 0.000 0.458 99 F N -1.312 118.683 119.950 0.075 0.000 2.741 99 F HA 0.801 5.332 4.527 0.006 0.000 0.313 99 F C -1.293 174.553 175.800 0.077 0.000 1.153 99 F CA -1.197 56.852 58.000 0.083 0.000 0.931 99 F CB 0.975 40.050 39.000 0.125 0.000 1.335 99 F HN 0.662 nan 8.300 nan 0.000 0.460 100 K N 0.586 121.138 120.400 0.253 0.000 2.156 100 K HA 0.544 4.866 4.320 0.005 0.000 0.254 100 K C -1.843 174.927 176.600 0.283 0.000 0.950 100 K CA -0.729 55.653 56.287 0.157 0.000 0.849 100 K CB 2.004 34.571 32.500 0.111 0.000 1.100 100 K HN 0.791 nan 8.250 nan 0.000 0.434 101 D N -0.277 120.253 120.400 0.217 0.000 2.934 101 D HA 0.184 4.827 4.640 0.005 0.000 0.230 101 D C -0.261 176.137 176.300 0.163 0.000 1.204 101 D CA -0.349 53.796 54.000 0.241 0.000 0.873 101 D CB 1.813 42.826 40.800 0.355 0.000 1.645 101 D HN 0.273 nan 8.370 nan 0.000 0.502 102 S N 1.906 117.687 115.700 0.134 0.000 2.524 102 S HA 0.141 4.613 4.470 0.005 0.000 0.216 102 S C 1.484 176.151 174.600 0.111 0.000 0.987 102 S CA -0.048 58.215 58.200 0.105 0.000 0.909 102 S CB 0.097 63.342 63.200 0.076 0.000 0.781 102 S HN 0.522 nan 8.310 nan 0.000 0.521 103 L N 0.517 121.819 121.223 0.132 0.000 2.298 103 L HA 0.327 4.670 4.340 0.005 0.000 0.209 103 L C 0.109 177.082 176.870 0.172 0.000 1.084 103 L CA 0.413 55.344 54.840 0.152 0.000 0.816 103 L CB 0.061 42.208 42.059 0.146 0.000 0.967 103 L HN 0.195 nan 8.230 nan 0.000 0.460 104 I N 0.937 121.615 120.570 0.180 0.000 2.471 104 I HA 0.030 4.203 4.170 0.005 0.000 0.286 104 I C -0.118 176.087 176.117 0.146 0.000 1.079 104 I CA 0.593 62.004 61.300 0.185 0.000 1.398 104 I CB 0.487 38.628 38.000 0.236 0.000 1.403 104 I HN 0.042 nan 8.210 nan 0.000 0.530 105 K N 6.130 126.596 120.400 0.110 0.000 2.477 105 K HA 0.513 4.836 4.320 0.005 0.000 0.255 105 K C -0.209 176.396 176.600 0.008 0.000 0.952 105 K CA -0.775 55.556 56.287 0.074 0.000 0.826 105 K CB 2.392 34.944 32.500 0.087 0.000 1.331 105 K HN 0.457 nan 8.250 nan 0.000 0.437 106 L N 1.687 122.911 121.223 0.002 0.000 2.693 106 L HA 0.378 4.721 4.340 0.005 0.000 0.235 106 L C -0.180 176.678 176.870 -0.021 0.000 1.127 106 L CA 0.138 54.954 54.840 -0.041 0.000 0.914 106 L CB 0.143 42.192 42.059 -0.017 0.000 1.193 106 L HN 0.445 nan 8.230 nan 0.000 0.502 107 I N -0.710 119.863 120.570 0.006 0.000 2.686 107 I HA 0.704 4.877 4.170 0.005 0.000 0.295 107 I C 0.422 176.556 176.117 0.028 0.000 1.114 107 I CA -0.627 60.681 61.300 0.013 0.000 1.038 107 I CB 2.038 40.051 38.000 0.022 0.000 1.238 107 I HN 0.049 nan 8.210 nan 0.000 0.420 108 G N 5.451 114.266 108.800 0.025 0.000 2.685 108 G HA2 -0.115 3.848 3.960 0.005 0.000 0.387 108 G HA3 -0.115 3.848 3.960 0.005 0.000 0.387 108 G C -2.164 172.761 174.900 0.043 0.000 1.324 108 G CA -0.294 44.830 45.100 0.039 0.000 0.878 108 G HN 0.514 nan 8.290 nan 0.000 0.527 109 P HA -0.069 nan 4.420 nan 0.000 0.222 109 P C 1.416 178.766 177.300 0.084 0.000 1.147 109 P CA 2.453 65.589 63.100 0.061 0.000 0.790 109 P CB -0.171 31.571 31.700 0.069 0.000 0.780 110 T N -4.259 110.363 114.554 0.114 0.000 3.186 110 T HA 0.162 4.515 4.350 0.005 0.000 0.257 110 T C 0.717 175.525 174.700 0.180 0.000 1.029 110 T CA -0.406 61.816 62.100 0.203 0.000 0.916 110 T CB -0.781 68.176 68.868 0.148 0.000 1.041 110 T HN -0.026 nan 8.240 nan 0.000 0.562 111 S N 1.461 117.186 115.700 0.042 0.000 2.558 111 S HA 0.096 4.569 4.470 0.005 0.000 0.293 111 S C 1.466 175.944 174.600 -0.203 0.000 1.292 111 S CA -0.083 58.086 58.200 -0.052 0.000 1.063 111 S CB 0.513 63.674 63.200 -0.065 0.000 0.831 111 S HN 0.645 nan 8.310 nan 0.000 0.499 112 V N 4.115 123.878 119.914 -0.252 0.000 3.623 112 V HA 0.308 4.430 4.120 0.005 0.000 0.271 112 V C 0.581 176.440 176.094 -0.392 0.000 1.248 112 V CA -0.070 61.977 62.300 -0.423 0.000 1.156 112 V CB -0.459 31.130 31.823 -0.390 0.000 0.870 112 V HN 0.559 nan 8.190 nan 0.000 0.453 113 V N 2.792 122.532 119.914 -0.289 0.000 2.540 113 V HA 0.532 4.655 4.120 0.005 0.000 0.297 113 V C 1.653 177.634 176.094 -0.188 0.000 1.024 113 V CA 1.401 63.569 62.300 -0.220 0.000 1.105 113 V CB -0.164 31.574 31.823 -0.143 0.000 0.938 113 V HN 0.914 nan 8.190 nan 0.000 0.482 114 G N 4.458 113.166 108.800 -0.154 0.000 2.175 114 G HA2 -0.207 3.756 3.960 0.005 0.000 0.244 114 G HA3 -0.207 3.756 3.960 0.005 0.000 0.244 114 G C 0.397 175.223 174.900 -0.123 0.000 0.982 114 G CA 0.291 45.325 45.100 -0.111 0.000 0.641 114 G HN 0.612 nan 8.290 nan 0.000 0.527 115 R N -0.243 120.138 120.500 -0.198 0.000 2.748 115 R HA 0.813 5.156 4.340 0.005 0.000 0.220 115 R C -0.156 176.074 176.300 -0.117 0.000 1.404 115 R CA -0.182 55.794 56.100 -0.207 0.000 1.039 115 R CB 0.620 30.673 30.300 -0.412 0.000 1.904 115 R HN 0.166 nan 8.270 nan 0.000 0.529 116 S N -0.329 115.327 115.700 -0.073 0.000 2.599 116 S HA 0.471 4.943 4.470 0.005 0.000 0.287 116 S C -1.094 173.517 174.600 0.018 0.000 1.105 116 S CA -0.764 57.429 58.200 -0.012 0.000 0.899 116 S CB 2.379 65.591 63.200 0.019 0.000 1.100 116 S HN 0.209 nan 8.310 nan 0.000 0.482 117 V N 2.198 122.131 119.914 0.030 0.000 2.513 117 V HA 0.629 4.752 4.120 0.005 0.000 0.299 117 V C -0.717 175.369 176.094 -0.013 0.000 1.035 117 V CA -0.541 61.778 62.300 0.032 0.000 0.889 117 V CB 1.697 33.578 31.823 0.097 0.000 0.988 117 V HN 0.657 nan 8.190 nan 0.000 0.440 118 V N 5.608 125.494 119.914 -0.047 0.000 2.588 118 V HA 0.514 4.637 4.120 0.005 0.000 0.304 118 V C -0.601 175.454 176.094 -0.064 0.000 1.042 118 V CA -0.602 61.604 62.300 -0.157 0.000 0.877 118 V CB 1.944 33.482 31.823 -0.476 0.000 0.996 118 V HN 0.729 nan 8.190 nan 0.000 0.425 119 I N 4.575 125.109 120.570 -0.061 0.000 2.336 119 I HA 0.482 4.654 4.170 0.005 0.000 0.292 119 I C 0.050 176.058 176.117 -0.181 0.000 0.991 119 I CA 0.261 61.575 61.300 0.024 0.000 1.227 119 I CB 0.775 38.811 38.000 0.060 0.000 1.366 119 I HN 0.605 nan 8.210 nan 0.000 0.466 120 H N 5.723 124.825 119.070 0.053 0.000 2.488 120 H HA 0.444 5.002 4.556 0.004 0.000 0.347 120 H C 0.466 175.817 175.328 0.038 0.000 1.174 120 H CA 0.013 56.097 56.048 0.061 0.000 1.307 120 H CB 1.745 31.567 29.762 0.100 0.000 1.517 120 H HN 0.736 nan 8.280 nan 0.000 0.554 121 A N 2.022 124.937 122.820 0.157 0.000 2.123 121 A HA 0.179 4.502 4.320 0.005 0.000 0.214 121 A C 1.257 178.899 177.584 0.097 0.000 1.152 121 A CA 0.900 52.994 52.037 0.094 0.000 0.728 121 A CB 0.013 19.057 19.000 0.074 0.000 0.814 121 A HN 0.656 nan 8.150 nan 0.000 0.464 122 G N -1.485 107.396 108.800 0.135 0.000 2.685 122 G HA2 0.491 4.454 3.960 0.005 0.000 0.298 122 G HA3 0.491 4.454 3.960 0.005 0.000 0.298 122 G C -0.761 174.190 174.900 0.085 0.000 1.277 122 G CA -0.557 44.597 45.100 0.091 0.000 0.986 122 G HN 0.267 nan 8.290 nan 0.000 0.487 123 Q N -0.139 119.694 119.800 0.056 0.000 2.327 123 Q HA 0.204 4.546 4.340 0.005 0.000 0.254 123 Q C -0.891 175.143 176.000 0.057 0.000 0.952 123 Q CA -0.472 55.361 55.803 0.050 0.000 0.884 123 Q CB 1.001 29.761 28.738 0.036 0.000 1.224 123 Q HN 0.452 nan 8.270 nan 0.000 0.422 124 D N 2.420 122.868 120.400 0.080 0.000 2.295 124 D HA -0.005 4.638 4.640 0.005 0.000 0.248 124 D C -0.142 176.225 176.300 0.112 0.000 1.154 124 D CA -0.393 53.683 54.000 0.126 0.000 0.857 124 D CB 1.098 42.041 40.800 0.239 0.000 1.117 124 D HN 0.657 nan 8.370 nan 0.000 0.468 125 D N 3.880 124.337 120.400 0.096 0.000 2.352 125 D HA -0.074 4.568 4.640 0.005 0.000 0.232 125 D C 1.206 177.561 176.300 0.091 0.000 1.055 125 D CA -0.096 53.948 54.000 0.074 0.000 0.891 125 D CB -0.566 40.261 40.800 0.046 0.000 0.897 125 D HN 0.566 nan 8.370 nan 0.000 0.529 126 L N -1.290 120.026 121.223 0.155 0.000 4.001 126 L HA -0.250 4.092 4.340 0.005 0.000 0.413 126 L C 1.360 178.254 176.870 0.041 0.000 1.185 126 L CA 0.264 55.152 54.840 0.080 0.000 0.963 126 L CB -2.113 39.953 42.059 0.012 0.000 1.976 126 L HN 0.445 nan 8.230 nan 0.000 0.939 127 G N -0.732 108.173 108.800 0.174 0.000 2.162 127 G HA2 -0.342 3.621 3.960 0.005 0.000 0.260 127 G HA3 -0.342 3.621 3.960 0.005 0.000 0.260 127 G C 0.560 175.480 174.900 0.033 0.000 0.976 127 G CA 0.694 45.855 45.100 0.101 0.000 0.655 127 G HN 0.485 nan 8.290 nan 0.000 0.533 128 K N 0.465 120.884 120.400 0.030 0.000 2.387 128 K HA 0.418 4.740 4.320 0.005 0.000 0.198 128 K C 1.651 178.258 176.600 0.013 0.000 1.022 128 K CA 0.426 56.720 56.287 0.012 0.000 1.128 128 K CB 0.626 33.130 32.500 0.006 0.000 0.853 128 K HN 0.457 nan 8.250 nan 0.000 0.523 129 G N 0.261 109.071 108.800 0.018 0.000 2.599 129 G HA2 -0.025 3.938 3.960 0.005 0.000 0.264 129 G HA3 -0.025 3.938 3.960 0.005 0.000 0.264 129 G C -0.533 174.370 174.900 0.005 0.000 1.200 129 G CA -0.421 44.685 45.100 0.011 0.000 0.896 129 G HN 0.084 nan 8.290 nan 0.000 0.536 130 D N -0.519 119.883 120.400 0.003 0.000 2.519 130 D HA 0.233 4.875 4.640 0.005 0.000 0.238 130 D C 0.759 177.059 176.300 -0.001 0.000 1.192 130 D CA 0.136 54.136 54.000 0.001 0.000 0.835 130 D CB 0.039 40.840 40.800 0.001 0.000 0.975 130 D HN 0.425 nan 8.370 nan 0.000 0.490 131 T N -3.772 110.781 114.554 -0.002 0.000 2.901 131 T HA 0.346 4.699 4.350 0.005 0.000 0.293 131 T C 0.951 175.646 174.700 -0.008 0.000 1.084 131 T CA -0.826 61.271 62.100 -0.006 0.000 1.008 131 T CB 1.629 70.492 68.868 -0.008 0.000 1.170 131 T HN -0.279 nan 8.240 nan 0.000 0.509 132 E N 0.320 120.514 120.200 -0.010 0.000 2.150 132 E HA -0.042 4.311 4.350 0.005 0.000 0.193 132 E C 1.798 178.386 176.600 -0.020 0.000 0.985 132 E CA 0.771 57.164 56.400 -0.011 0.000 0.814 132 E CB -0.151 29.543 29.700 -0.010 0.000 0.752 132 E HN 0.797 nan 8.360 nan 0.000 0.466 133 E N 0.338 120.522 120.200 -0.026 0.000 2.204 133 E HA -0.137 4.215 4.350 0.005 0.000 0.195 133 E C 1.921 178.483 176.600 -0.063 0.000 0.990 133 E CA 1.098 57.470 56.400 -0.046 0.000 0.821 133 E CB -0.309 29.368 29.700 -0.039 0.000 0.750 133 E HN 0.125 nan 8.360 nan 0.000 0.477 134 S N -0.668 115.011 115.700 -0.034 0.000 2.382 134 S HA -0.064 4.408 4.470 0.005 0.000 0.228 134 S C 1.626 176.230 174.600 0.007 0.000 1.027 134 S CA 0.954 59.144 58.200 -0.017 0.000 0.991 134 S CB -0.204 63.001 63.200 0.008 0.000 0.823 134 S HN 0.391 nan 8.310 nan 0.000 0.469 135 L N 0.312 121.538 121.223 0.005 0.000 2.610 135 L HA 0.125 4.468 4.340 0.005 0.000 0.232 135 L C 2.108 179.002 176.870 0.040 0.000 1.149 135 L CA 0.453 55.310 54.840 0.027 0.000 0.872 135 L CB -0.140 41.924 42.059 0.008 0.000 0.992 135 L HN 0.268 nan 8.230 nan 0.000 0.447 136 K N -0.720 119.661 120.400 -0.032 0.000 2.325 136 K HA 0.116 4.439 4.320 0.005 0.000 0.203 136 K C 1.691 178.108 176.600 -0.305 0.000 1.128 136 K CA 1.306 57.551 56.287 -0.070 0.000 0.931 136 K CB 0.387 32.823 32.500 -0.107 0.000 1.125 136 K HN 0.236 nan 8.250 nan 0.000 0.487 137 T N -3.364 110.922 114.554 -0.446 0.000 3.016 137 T HA 0.231 4.584 4.350 0.005 0.000 0.271 137 T C 1.230 175.486 174.700 -0.741 0.000 0.968 137 T CA 0.503 62.203 62.100 -0.666 0.000 0.891 137 T CB 0.965 69.615 68.868 -0.365 0.000 1.149 137 T HN 0.313 nan 8.240 nan 0.000 0.524 138 G N 2.756 111.197 108.800 -0.598 0.000 2.153 138 G HA2 -0.327 3.635 3.960 0.005 0.000 0.252 138 G HA3 -0.327 3.635 3.960 0.005 0.000 0.252 138 G C 0.362 175.203 174.900 -0.098 0.000 0.994 138 G CA 0.079 45.041 45.100 -0.230 0.000 0.698 138 G HN 0.632 nan 8.290 nan 0.000 0.521 139 N N -2.003 116.624 118.700 -0.122 0.000 2.721 139 N HA -0.290 4.453 4.740 0.005 0.000 0.249 139 N C 1.520 177.005 175.510 -0.041 0.000 1.072 139 N CA 1.490 54.503 53.050 -0.061 0.000 0.710 139 N CB -1.290 37.183 38.487 -0.024 0.000 0.993 139 N HN 1.528 nan 8.380 nan 0.000 0.547 140 A N -0.197 122.568 122.820 -0.093 0.000 2.172 140 A HA 0.348 4.670 4.320 0.005 0.000 0.216 140 A C 1.616 179.210 177.584 0.016 0.000 1.154 140 A CA 1.881 53.863 52.037 -0.091 0.000 0.701 140 A CB -0.260 18.558 19.000 -0.304 0.000 0.789 140 A HN 1.218 nan 8.150 nan 0.000 0.465 141 G N -1.139 107.688 108.800 0.045 0.000 2.553 141 G HA2 -0.150 3.812 3.960 0.005 0.000 0.242 141 G HA3 -0.150 3.812 3.960 0.005 0.000 0.242 141 G C -2.567 172.495 174.900 0.270 0.000 1.277 141 G CA -0.332 44.848 45.100 0.133 0.000 0.910 141 G HN 0.415 nan 8.290 nan 0.000 0.576 142 P HA 0.364 nan 4.420 nan 0.000 0.270 142 P C -0.153 177.230 177.300 0.138 0.000 1.227 142 P CA 0.151 63.344 63.100 0.155 0.000 0.788 142 P CB 0.189 31.939 31.700 0.083 0.000 0.926 143 R N 1.974 122.478 120.500 0.006 0.000 2.505 143 R HA 0.216 4.559 4.340 0.005 0.000 0.284 143 R C -1.602 174.641 176.300 -0.094 0.000 1.324 143 R CA -1.275 54.728 56.100 -0.162 0.000 1.432 143 R CB 0.575 30.768 30.300 -0.177 0.000 1.107 143 R HN 0.448 nan 8.270 nan 0.000 0.587 144 P HA -0.104 nan 4.420 nan 0.000 0.220 144 P C -0.077 177.199 177.300 -0.040 0.000 1.148 144 P CA 1.042 64.120 63.100 -0.036 0.000 0.803 144 P CB 0.498 32.188 31.700 -0.017 0.000 0.782 145 A N -1.196 121.587 122.820 -0.061 0.000 2.606 145 A HA 0.661 4.983 4.320 0.005 0.000 0.293 145 A C -0.888 176.661 177.584 -0.058 0.000 1.082 145 A CA -0.203 51.809 52.037 -0.040 0.000 0.685 145 A CB 1.090 20.082 19.000 -0.012 0.000 1.284 145 A HN 0.347 nan 8.150 nan 0.000 0.408 146 c N -1.193 117.387 118.600 -0.033 0.000 3.306 146 c HA 1.017 5.590 4.570 0.005 0.000 0.335 146 c C -0.040 174.051 174.090 0.001 0.000 1.382 146 c CA -0.142 56.166 56.329 -0.035 0.000 1.254 146 c CB 1.199 43.658 42.510 -0.085 0.000 1.555 146 c HN 2.394 nan 8.230 nan 0.000 0.463 147 G N 0.167 108.977 108.800 0.017 0.000 2.759 147 G HA2 0.615 4.578 3.960 0.005 0.000 0.297 147 G HA3 0.615 4.578 3.960 0.005 0.000 0.297 147 G C -1.431 173.487 174.900 0.029 0.000 1.434 147 G CA -0.480 44.640 45.100 0.032 0.000 0.980 147 G HN 1.242 nan 8.290 nan 0.000 0.531 148 V N 2.200 122.125 119.914 0.019 0.000 2.614 148 V HA 0.233 4.355 4.120 0.005 0.000 0.291 148 V C 0.598 176.694 176.094 0.002 0.000 1.049 148 V CA -0.177 62.124 62.300 0.002 0.000 1.038 148 V CB 1.171 32.994 31.823 -0.001 0.000 0.980 148 V HN 0.550 nan 8.190 nan 0.000 0.481 149 I N 4.600 125.146 120.570 -0.041 0.000 2.363 149 I HA 0.439 4.611 4.170 0.005 0.000 0.292 149 I C 0.953 177.029 176.117 -0.069 0.000 1.075 149 I CA 0.518 61.776 61.300 -0.070 0.000 1.333 149 I CB 0.525 38.376 38.000 -0.249 0.000 1.415 149 I HN 0.732 nan 8.210 nan 0.000 0.502 150 G N 6.304 115.092 108.800 -0.019 0.000 2.489 150 G HA2 0.675 4.638 3.960 0.005 0.000 0.327 150 G HA3 0.675 4.638 3.960 0.005 0.000 0.327 150 G C -0.717 174.179 174.900 -0.008 0.000 1.189 150 G CA -0.820 44.269 45.100 -0.018 0.000 0.962 150 G HN 0.388 nan 8.290 nan 0.000 0.486 151 L N 0.428 121.644 121.223 -0.012 0.000 2.397 151 L HA 0.511 4.853 4.340 0.005 0.000 0.271 151 L C 0.905 177.782 176.870 0.012 0.000 1.148 151 L CA 0.036 54.874 54.840 -0.003 0.000 0.825 151 L CB 1.593 43.647 42.059 -0.009 0.000 1.117 151 L HN 0.609 nan 8.230 nan 0.000 0.456 152 T N 2.276 116.844 114.554 0.022 0.000 2.654 152 T HA 0.497 4.850 4.350 0.005 0.000 0.289 152 T C -1.335 173.378 174.700 0.021 0.000 1.062 152 T CA -0.627 61.488 62.100 0.024 0.000 1.041 152 T CB 1.700 70.588 68.868 0.033 0.000 1.417 152 T HN 0.911 nan 8.240 nan 0.000 0.510 153 N N 0.000 118.711 118.700 0.019 0.000 1.763 153 N HA 0.000 4.743 4.740 0.005 0.000 0.220 153 N CA 0.000 53.059 53.050 0.016 0.000 0.885 153 N CB 0.000 38.494 38.487 0.011 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667