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 1y1l_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVLFVCIHNT ARSVMAEALF NAMAKSWKAE SAGVEKAERV DETVKRLLAE DATA SEQUENCE RGLKAKEKPR TVDEVNLDDF DLIVTVcEES ScVVLPTDKP VTRWHIENPA DATA SEQUENCE GKDEGTYRRV LAEIEERVKK LVGE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.809 176.600 0.349 0.000 0.988 1 K CA 0.000 56.358 56.287 0.118 0.000 0.838 1 K CB 0.000 32.553 32.500 0.088 0.000 1.064 2 V N 1.872 121.952 119.914 0.278 0.000 2.881 2 V HA 0.678 4.799 4.120 0.001 0.000 0.316 2 V C -1.332 174.599 176.094 -0.272 0.000 1.070 2 V CA -1.053 61.215 62.300 -0.053 0.000 0.976 2 V CB 1.709 33.202 31.823 -0.550 0.000 1.038 2 V HN 0.713 nan 8.190 nan 0.000 0.446 3 L N 4.769 125.638 121.223 -0.591 0.000 2.349 3 L HA 0.588 4.929 4.340 0.001 0.000 0.278 3 L C -1.613 174.814 176.870 -0.739 0.000 0.996 3 L CA -0.516 53.861 54.840 -0.773 0.000 0.825 3 L CB 1.552 42.805 42.059 -1.344 0.000 1.243 3 L HN 0.688 nan 8.230 nan 0.000 0.412 4 F N 5.200 124.922 119.950 -0.380 0.000 2.350 4 F HA 0.405 4.933 4.527 0.002 0.000 0.365 4 F C 0.180 175.815 175.800 -0.274 0.000 1.122 4 F CA -0.507 57.291 58.000 -0.336 0.000 1.139 4 F CB 1.623 40.468 39.000 -0.258 0.000 1.220 4 F HN 0.148 nan 8.300 nan 0.000 0.499 5 V N 5.105 124.930 119.914 -0.148 0.000 2.604 5 V HA 0.797 4.918 4.120 0.001 0.000 0.305 5 V C -0.558 175.489 176.094 -0.078 0.000 1.043 5 V CA -0.594 61.635 62.300 -0.119 0.000 0.888 5 V CB 1.174 32.898 31.823 -0.165 0.000 0.995 5 V HN 1.013 nan 8.190 nan 0.000 0.429 6 C N 5.635 124.914 119.300 -0.036 0.000 3.256 6 C HA 0.641 5.101 4.460 0.001 0.000 0.361 6 C C 1.281 176.291 174.990 0.034 0.000 1.665 6 C CA -0.560 58.461 59.018 0.005 0.000 1.445 6 C CB 0.857 28.615 27.740 0.030 0.000 2.144 6 C HN 0.913 nan 8.230 nan 0.000 0.448 7 I N 1.314 121.942 120.570 0.097 0.000 2.138 7 I HA -0.097 4.074 4.170 0.001 0.000 0.225 7 I C 2.638 178.850 176.117 0.159 0.000 1.057 7 I CA 2.171 63.537 61.300 0.109 0.000 1.343 7 I CB -0.885 37.173 38.000 0.096 0.000 1.118 7 I HN 0.952 nan 8.210 nan 0.000 0.395 8 H N 1.031 120.100 119.070 -0.002 0.000 2.545 8 H HA -0.014 4.543 4.556 0.001 0.000 0.282 8 H C 0.668 175.999 175.328 0.004 0.000 1.020 8 H CA 0.609 56.659 56.048 0.003 0.000 1.243 8 H CB -0.533 29.235 29.762 0.009 0.000 1.377 8 H HN 0.491 nan 8.280 nan 0.000 0.581 9 N N 0.338 118.957 118.700 -0.134 0.000 2.641 9 N HA -0.196 4.545 4.740 0.001 0.000 0.267 9 N C -0.573 174.811 175.510 -0.209 0.000 1.087 9 N CA 0.487 53.445 53.050 -0.155 0.000 0.731 9 N CB -0.418 38.033 38.487 -0.060 0.000 0.886 9 N HN 0.607 nan 8.380 nan 0.000 0.547 10 T N -1.151 113.191 114.554 -0.354 0.000 3.048 10 T HA 0.375 4.725 4.350 0.001 0.000 0.254 10 T C 1.061 175.683 174.700 -0.131 0.000 0.942 10 T CA 0.682 62.646 62.100 -0.228 0.000 0.931 10 T CB 0.394 69.104 68.868 -0.263 0.000 1.220 10 T HN 0.562 nan 8.240 nan 0.000 0.503 11 A N 1.593 124.318 122.820 -0.159 0.000 1.962 11 A HA 0.416 4.737 4.320 0.001 0.000 0.202 11 A C 1.814 179.368 177.584 -0.050 0.000 2.303 11 A CA -0.027 51.985 52.037 -0.041 0.000 1.341 11 A CB -0.214 18.790 19.000 0.007 0.000 1.044 11 A HN 0.125 nan 8.150 nan 0.000 0.583 12 R N 0.883 121.349 120.500 -0.058 0.000 2.133 12 R HA -0.166 4.175 4.340 0.001 0.000 0.245 12 R C 2.384 178.653 176.300 -0.052 0.000 1.137 12 R CA 2.047 58.127 56.100 -0.035 0.000 0.947 12 R CB -0.851 29.449 30.300 0.001 0.000 0.865 12 R HN 0.553 nan 8.270 nan 0.000 0.437 13 S N 0.826 116.494 115.700 -0.053 0.000 2.365 13 S HA -0.140 4.331 4.470 0.001 0.000 0.225 13 S C 2.255 176.800 174.600 -0.092 0.000 1.039 13 S CA 1.782 59.953 58.200 -0.047 0.000 1.033 13 S CB -0.491 62.683 63.200 -0.043 0.000 0.887 13 S HN 0.121 nan 8.310 nan 0.000 0.447 14 V N 1.976 121.843 119.914 -0.078 0.000 2.427 14 V HA -0.164 3.957 4.120 0.001 0.000 0.248 14 V C 2.276 178.316 176.094 -0.090 0.000 1.051 14 V CA 1.652 63.911 62.300 -0.068 0.000 1.048 14 V CB -0.811 30.988 31.823 -0.040 0.000 0.666 14 V HN 0.428 nan 8.190 nan 0.000 0.456 15 M N 0.261 119.810 119.600 -0.085 0.000 2.059 15 M HA -0.157 4.323 4.480 0.001 0.000 0.259 15 M C 2.505 178.709 176.300 -0.161 0.000 1.072 15 M CA 2.323 57.577 55.300 -0.077 0.000 1.117 15 M CB -0.687 31.891 32.600 -0.037 0.000 1.320 15 M HN 0.373 nan 8.290 nan 0.000 0.408 16 A N 0.105 122.753 122.820 -0.286 0.000 1.917 16 A HA -0.275 4.046 4.320 0.001 0.000 0.219 16 A C 1.959 179.051 177.584 -0.820 0.000 1.182 16 A CA 2.289 53.969 52.037 -0.596 0.000 0.633 16 A CB -1.017 17.404 19.000 -0.965 0.000 0.819 16 A HN 0.637 nan 8.150 nan 0.000 0.448 17 E N -0.179 119.608 120.200 -0.688 0.000 2.012 17 E HA -0.168 4.182 4.350 0.001 0.000 0.197 17 E C 2.196 178.781 176.600 -0.025 0.000 1.007 17 E CA 1.398 57.632 56.400 -0.276 0.000 0.816 17 E CB -0.374 29.284 29.700 -0.071 0.000 0.762 17 E HN 0.506 nan 8.360 nan 0.000 0.451 18 A N 0.992 123.792 122.820 -0.033 0.000 1.892 18 A HA -0.193 4.128 4.320 0.001 0.000 0.218 18 A C 2.302 179.912 177.584 0.044 0.000 1.188 18 A CA 1.669 53.719 52.037 0.023 0.000 0.631 18 A CB -0.823 18.179 19.000 0.003 0.000 0.822 18 A HN 0.369 nan 8.150 nan 0.000 0.447 19 L N -2.418 118.813 121.223 0.014 0.000 2.056 19 L HA -0.126 4.215 4.340 0.001 0.000 0.207 19 L C 2.450 179.366 176.870 0.076 0.000 1.078 19 L CA 1.482 56.338 54.840 0.028 0.000 0.749 19 L CB -0.532 41.530 42.059 0.004 0.000 0.901 19 L HN 0.505 nan 8.230 nan 0.000 0.433 20 F N 1.336 121.275 119.950 -0.018 0.000 2.046 20 F HA -0.293 4.235 4.527 0.001 0.000 0.297 20 F C 2.245 178.106 175.800 0.102 0.000 1.123 20 F CA 2.212 60.264 58.000 0.088 0.000 1.199 20 F CB -0.383 38.742 39.000 0.209 0.000 0.972 20 F HN 0.099 nan 8.300 nan 0.000 0.474 21 N N -0.076 118.859 118.700 0.392 0.000 2.192 21 N HA -0.208 4.533 4.740 0.001 0.000 0.188 21 N C 1.695 177.270 175.510 0.109 0.000 1.013 21 N CA 0.917 54.129 53.050 0.271 0.000 0.863 21 N CB -0.355 38.270 38.487 0.229 0.000 0.990 21 N HN 0.392 nan 8.380 nan 0.000 0.430 22 A N -0.008 122.850 122.820 0.064 0.000 2.206 22 A HA 0.062 4.383 4.320 0.001 0.000 0.211 22 A C 1.842 179.416 177.584 -0.016 0.000 1.158 22 A CA 0.775 52.827 52.037 0.024 0.000 0.761 22 A CB -0.053 18.959 19.000 0.019 0.000 0.801 22 A HN 0.224 nan 8.150 nan 0.000 0.473 23 M N -1.397 118.162 119.600 -0.068 0.000 2.470 23 M HA 0.263 4.744 4.480 0.001 0.000 0.262 23 M C 0.933 177.131 176.300 -0.171 0.000 1.211 23 M CA 0.276 55.502 55.300 -0.123 0.000 1.125 23 M CB 0.301 32.806 32.600 -0.159 0.000 1.480 23 M HN 0.274 nan 8.290 nan 0.000 0.541 24 A N 1.286 123.960 122.820 -0.244 0.000 2.354 24 A HA 0.253 4.574 4.320 0.001 0.000 0.269 24 A C 1.006 178.597 177.584 0.012 0.000 1.109 24 A CA -0.216 51.711 52.037 -0.183 0.000 0.800 24 A CB 0.720 19.555 19.000 -0.275 0.000 1.045 24 A HN 0.139 nan 8.150 nan 0.000 0.489 25 K N 1.062 121.494 120.400 0.053 0.000 2.121 25 K HA -0.051 4.270 4.320 0.001 0.000 0.203 25 K C 1.892 178.567 176.600 0.125 0.000 1.041 25 K CA 1.900 58.233 56.287 0.076 0.000 0.969 25 K CB -0.239 32.295 32.500 0.057 0.000 0.799 25 K HN 0.782 nan 8.250 nan 0.000 0.456 26 S N -0.866 114.944 115.700 0.183 0.000 2.427 26 S HA 0.040 4.511 4.470 0.001 0.000 0.224 26 S C 0.766 175.509 174.600 0.238 0.000 1.047 26 S CA -0.455 57.852 58.200 0.178 0.000 0.953 26 S CB -0.493 62.795 63.200 0.147 0.000 0.824 26 S HN 0.215 nan 8.310 nan 0.000 0.502 27 W N 2.835 124.222 121.300 0.146 0.000 2.150 27 W HA 0.550 5.210 4.660 0.001 0.000 0.341 27 W C 0.774 177.496 176.519 0.339 0.000 1.276 27 W CA -0.477 57.019 57.345 0.252 0.000 1.238 27 W CB 0.499 30.206 29.460 0.411 0.000 1.128 27 W HN 0.107 nan 8.180 nan 0.000 0.581 28 K N 1.259 121.976 120.400 0.529 0.000 2.331 28 K HA 0.914 5.235 4.320 0.001 0.000 0.238 28 K C -0.897 175.911 176.600 0.348 0.000 1.058 28 K CA -1.159 55.374 56.287 0.410 0.000 0.871 28 K CB 1.953 34.580 32.500 0.211 0.000 1.292 28 K HN 0.426 nan 8.250 nan 0.000 0.470 29 A N 0.809 123.786 122.820 0.260 0.000 2.556 29 A HA 0.608 4.929 4.320 0.001 0.000 0.294 29 A C -1.485 176.219 177.584 0.199 0.000 1.091 29 A CA -0.620 51.506 52.037 0.148 0.000 0.704 29 A CB 1.574 20.649 19.000 0.125 0.000 1.300 29 A HN 0.670 nan 8.150 nan 0.000 0.406 30 E N -0.372 119.943 120.200 0.193 0.000 2.456 30 E HA 0.700 5.051 4.350 0.001 0.000 0.276 30 E C -1.118 175.533 176.600 0.085 0.000 0.981 30 E CA -0.730 55.769 56.400 0.165 0.000 0.814 30 E CB 2.415 32.286 29.700 0.284 0.000 1.382 30 E HN 0.828 nan 8.360 nan 0.000 0.459 31 S N -0.466 115.256 115.700 0.036 0.000 2.595 31 S HA 0.944 5.415 4.470 0.001 0.000 0.281 31 S C -0.993 173.575 174.600 -0.054 0.000 1.117 31 S CA -0.744 57.452 58.200 -0.006 0.000 0.873 31 S CB 2.140 65.355 63.200 0.026 0.000 1.108 31 S HN 0.692 nan 8.310 nan 0.000 0.477 32 A N 0.229 123.000 122.820 -0.083 0.000 2.609 32 A HA 0.975 5.296 4.320 0.001 0.000 0.291 32 A C -0.267 177.281 177.584 -0.059 0.000 1.096 32 A CA -0.447 51.546 52.037 -0.072 0.000 0.684 32 A CB 1.131 20.068 19.000 -0.106 0.000 1.282 32 A HN 1.722 nan 8.150 nan 0.000 0.412 33 G N -1.120 107.659 108.800 -0.036 0.000 2.605 33 G HA2 0.530 4.490 3.960 0.001 0.000 0.296 33 G HA3 0.530 4.490 3.960 0.001 0.000 0.296 33 G C 0.240 175.135 174.900 -0.008 0.000 1.304 33 G CA 0.031 45.122 45.100 -0.016 0.000 0.941 33 G HN 0.949 nan 8.290 nan 0.000 0.475 34 V N -0.394 119.523 119.914 0.005 0.000 2.591 34 V HA 0.090 4.211 4.120 0.001 0.000 0.249 34 V C 1.078 177.181 176.094 0.015 0.000 1.053 34 V CA 1.674 63.976 62.300 0.004 0.000 1.068 34 V CB -0.205 31.621 31.823 0.006 0.000 0.689 34 V HN 0.704 nan 8.190 nan 0.000 0.462 35 E N 0.349 120.568 120.200 0.032 0.000 2.343 35 E HA 0.411 4.762 4.350 0.001 0.000 0.270 35 E C -0.624 176.002 176.600 0.043 0.000 0.895 35 E CA -0.947 55.474 56.400 0.034 0.000 0.767 35 E CB 1.844 31.566 29.700 0.036 0.000 1.248 35 E HN 0.383 nan 8.360 nan 0.000 0.440 36 K N 0.993 121.413 120.400 0.033 0.000 2.469 36 K HA 0.444 4.765 4.320 0.001 0.000 0.274 36 K C -1.053 175.574 176.600 0.046 0.000 0.983 36 K CA -0.045 56.261 56.287 0.032 0.000 0.974 36 K CB 1.075 33.590 32.500 0.024 0.000 0.913 36 K HN 0.394 nan 8.250 nan 0.000 0.493 37 A N 2.249 125.092 122.820 0.037 0.000 2.517 37 A HA 0.271 4.592 4.320 0.001 0.000 0.297 37 A C 0.007 177.606 177.584 0.026 0.000 1.050 37 A CA -0.899 51.163 52.037 0.043 0.000 0.694 37 A CB 1.241 20.268 19.000 0.046 0.000 1.277 37 A HN 0.791 nan 8.150 nan 0.000 0.400 38 E N 0.823 121.039 120.200 0.027 0.000 2.051 38 E HA -0.044 4.307 4.350 0.001 0.000 0.189 38 E C 0.331 176.939 176.600 0.014 0.000 0.979 38 E CA 1.049 57.460 56.400 0.019 0.000 0.803 38 E CB -0.141 29.571 29.700 0.019 0.000 0.761 38 E HN 0.700 nan 8.360 nan 0.000 0.451 39 R N 0.188 120.697 120.500 0.016 0.000 2.778 39 R HA 0.548 4.889 4.340 0.001 0.000 0.277 39 R C -0.552 175.750 176.300 0.004 0.000 0.977 39 R CA -0.926 55.180 56.100 0.010 0.000 0.950 39 R CB 0.803 31.110 30.300 0.012 0.000 1.165 39 R HN -0.234 nan 8.270 nan 0.000 0.474 40 V N 2.415 122.328 119.914 -0.001 0.000 2.583 40 V HA 0.080 4.200 4.120 0.001 0.000 0.287 40 V C 0.389 176.485 176.094 0.004 0.000 1.051 40 V CA -0.353 61.942 62.300 -0.008 0.000 1.010 40 V CB 1.216 33.034 31.823 -0.008 0.000 0.988 40 V HN 0.811 nan 8.190 nan 0.000 0.478 41 D N 3.520 123.929 120.400 0.015 0.000 2.571 41 D HA -0.063 4.577 4.640 0.001 0.000 0.231 41 D C 0.901 177.203 176.300 0.004 0.000 1.133 41 D CA 0.069 54.092 54.000 0.038 0.000 0.862 41 D CB 0.991 41.866 40.800 0.126 0.000 1.179 41 D HN 0.555 nan 8.370 nan 0.000 0.474 42 E N 2.056 122.239 120.200 -0.028 0.000 2.216 42 E HA -0.079 4.272 4.350 0.001 0.000 0.192 42 E C 1.870 178.415 176.600 -0.092 0.000 0.988 42 E CA 0.740 57.110 56.400 -0.050 0.000 0.834 42 E CB -0.173 29.496 29.700 -0.050 0.000 0.772 42 E HN 0.525 nan 8.360 nan 0.000 0.479 43 T N 1.235 115.679 114.554 -0.183 0.000 2.777 43 T HA -0.073 4.278 4.350 0.001 0.000 0.266 43 T C 2.196 176.820 174.700 -0.127 0.000 1.040 43 T CA 1.066 62.982 62.100 -0.307 0.000 1.141 43 T CB -0.172 68.148 68.868 -0.914 0.000 0.868 43 T HN -0.035 nan 8.240 nan 0.000 0.444 44 V N 2.867 122.777 119.914 -0.006 0.000 2.270 44 V HA -0.215 3.906 4.120 0.001 0.000 0.245 44 V C 2.552 178.662 176.094 0.027 0.000 1.043 44 V CA 1.982 64.329 62.300 0.079 0.000 1.014 44 V CB -0.680 31.209 31.823 0.110 0.000 0.645 44 V HN 0.634 nan 8.190 nan 0.000 0.447 45 K N 0.988 121.392 120.400 0.007 0.000 2.209 45 K HA -0.230 4.090 4.320 0.001 0.000 0.204 45 K C 2.242 178.839 176.600 -0.005 0.000 1.048 45 K CA 1.774 58.062 56.287 0.001 0.000 0.940 45 K CB -0.335 32.163 32.500 -0.003 0.000 0.729 45 K HN 0.386 nan 8.250 nan 0.000 0.451 46 R N 0.862 121.351 120.500 -0.018 0.000 2.057 46 R HA -0.080 4.260 4.340 0.001 0.000 0.229 46 R C 2.095 178.389 176.300 -0.011 0.000 1.136 46 R CA 0.956 57.042 56.100 -0.022 0.000 0.952 46 R CB -0.259 30.015 30.300 -0.044 0.000 0.848 46 R HN 0.144 nan 8.270 nan 0.000 0.430 47 L N 1.336 122.556 121.223 -0.005 0.000 2.079 47 L HA -0.160 4.180 4.340 0.001 0.000 0.210 47 L C 2.341 179.220 176.870 0.015 0.000 1.081 47 L CA 1.556 56.404 54.840 0.013 0.000 0.752 47 L CB -0.644 41.441 42.059 0.043 0.000 0.896 47 L HN 0.277 nan 8.230 nan 0.000 0.433 48 L N -1.677 119.555 121.223 0.015 0.000 2.131 48 L HA -0.090 4.251 4.340 0.001 0.000 0.206 48 L C 2.526 179.401 176.870 0.008 0.000 1.087 48 L CA 0.935 55.782 54.840 0.012 0.000 0.767 48 L CB -0.675 41.391 42.059 0.012 0.000 0.917 48 L HN 0.228 nan 8.230 nan 0.000 0.441 49 A N -0.384 122.439 122.820 0.005 0.000 2.015 49 A HA -0.220 4.101 4.320 0.001 0.000 0.219 49 A C 2.197 179.783 177.584 0.002 0.000 1.163 49 A CA 1.416 53.455 52.037 0.003 0.000 0.646 49 A CB -0.398 18.602 19.000 0.000 0.000 0.806 49 A HN 0.454 nan 8.150 nan 0.000 0.448 50 E N -0.614 119.588 120.200 0.002 0.000 2.347 50 E HA -0.075 4.276 4.350 0.001 0.000 0.196 50 E C 1.803 178.405 176.600 0.003 0.000 1.008 50 E CA 0.454 56.855 56.400 0.001 0.000 0.852 50 E CB -0.011 29.690 29.700 0.001 0.000 0.783 50 E HN 0.554 nan 8.360 nan 0.000 0.505 51 R N -0.950 119.553 120.500 0.005 0.000 2.509 51 R HA 0.112 4.453 4.340 0.001 0.000 0.300 51 R C 0.398 176.702 176.300 0.006 0.000 0.985 51 R CA 0.654 56.757 56.100 0.005 0.000 1.092 51 R CB 0.471 30.775 30.300 0.007 0.000 1.237 51 R HN 0.210 nan 8.270 nan 0.000 0.546 52 G N 1.586 110.389 108.800 0.006 0.000 2.198 52 G HA2 -0.246 3.715 3.960 0.001 0.000 0.257 52 G HA3 -0.246 3.715 3.960 0.001 0.000 0.257 52 G C -0.376 174.530 174.900 0.010 0.000 1.042 52 G CA 0.258 45.362 45.100 0.007 0.000 0.791 52 G HN 0.235 nan 8.290 nan 0.000 0.502 53 L N -0.853 120.376 121.223 0.010 0.000 2.365 53 L HA 0.626 4.967 4.340 0.001 0.000 0.273 53 L C -0.204 176.674 176.870 0.012 0.000 1.000 53 L CA -1.256 53.592 54.840 0.014 0.000 0.819 53 L CB 2.079 44.146 42.059 0.014 0.000 1.284 53 L HN 0.014 nan 8.230 nan 0.000 0.418 54 K N 2.206 122.615 120.400 0.015 0.000 2.240 54 K HA 0.655 4.976 4.320 0.001 0.000 0.271 54 K C -0.069 176.539 176.600 0.014 0.000 1.018 54 K CA -0.238 56.057 56.287 0.014 0.000 0.874 54 K CB 1.766 34.275 32.500 0.015 0.000 1.098 54 K HN 0.598 nan 8.250 nan 0.000 0.458 55 A N 2.635 125.461 122.820 0.010 0.000 2.310 55 A HA 0.180 4.501 4.320 0.001 0.000 0.260 55 A C -0.048 177.542 177.584 0.009 0.000 1.112 55 A CA -0.339 51.702 52.037 0.007 0.000 0.804 55 A CB 0.151 19.154 19.000 0.004 0.000 1.081 55 A HN 0.762 nan 8.150 nan 0.000 0.499 56 K N -0.539 119.865 120.400 0.007 0.000 2.414 56 K HA 0.060 4.381 4.320 0.001 0.000 0.272 56 K C 0.536 177.141 176.600 0.008 0.000 0.993 56 K CA 0.360 56.654 56.287 0.011 0.000 0.964 56 K CB 0.380 32.885 32.500 0.009 0.000 0.925 56 K HN 0.645 nan 8.250 nan 0.000 0.487 57 E N 2.487 122.694 120.200 0.012 0.000 2.051 57 E HA -0.183 4.167 4.350 0.001 0.000 0.192 57 E C -0.379 176.225 176.600 0.007 0.000 0.991 57 E CA 1.584 57.990 56.400 0.010 0.000 0.799 57 E CB -0.109 29.598 29.700 0.012 0.000 0.748 57 E HN 0.591 nan 8.360 nan 0.000 0.449 58 K N -0.990 119.414 120.400 0.007 0.000 2.542 58 K HA 0.447 4.768 4.320 0.001 0.000 0.259 58 K C -3.166 173.435 176.600 0.002 0.000 0.932 58 K CA -2.259 54.031 56.287 0.005 0.000 0.820 58 K CB 1.944 34.448 32.500 0.008 0.000 1.345 58 K HN -0.304 nan 8.250 nan 0.000 0.432 59 P HA -0.043 nan 4.420 nan 0.000 0.264 59 P C -1.146 176.154 177.300 -0.001 0.000 1.193 59 P CA 0.019 63.113 63.100 -0.010 0.000 0.763 59 P CB 0.352 32.043 31.700 -0.016 0.000 0.810 60 R N 1.397 121.897 120.500 -0.001 0.000 2.360 60 R HA 0.516 4.857 4.340 0.001 0.000 0.318 60 R C -0.713 175.587 176.300 0.000 0.000 0.950 60 R CA -0.613 55.490 56.100 0.006 0.000 0.837 60 R CB 0.258 30.568 30.300 0.017 0.000 1.165 60 R HN 0.201 nan 8.270 nan 0.000 0.458 61 T N 2.231 116.787 114.554 0.004 0.000 2.932 61 T HA -0.068 4.283 4.350 0.001 0.000 0.312 61 T C 1.336 176.034 174.700 -0.004 0.000 1.071 61 T CA -0.388 61.712 62.100 0.001 0.000 1.128 61 T CB 1.534 70.406 68.868 0.007 0.000 0.984 61 T HN 0.547 nan 8.240 nan 0.000 0.549 62 V N 1.265 121.169 119.914 -0.016 0.000 3.078 62 V HA -0.102 4.018 4.120 0.001 0.000 0.265 62 V C 1.892 177.983 176.094 -0.005 0.000 1.122 62 V CA 1.830 64.115 62.300 -0.027 0.000 1.141 62 V CB -0.453 31.340 31.823 -0.050 0.000 0.735 62 V HN 0.876 nan 8.190 nan 0.000 0.498 63 D N 0.299 120.700 120.400 0.001 0.000 2.149 63 D HA -0.126 4.514 4.640 0.001 0.000 0.201 63 D C 1.915 178.225 176.300 0.015 0.000 0.972 63 D CA 1.089 55.093 54.000 0.007 0.000 0.835 63 D CB -0.069 40.735 40.800 0.006 0.000 0.966 63 D HN 0.619 nan 8.370 nan 0.000 0.476 64 E N -0.591 119.619 120.200 0.018 0.000 2.485 64 E HA 0.081 4.431 4.350 0.001 0.000 0.194 64 E C -0.506 176.117 176.600 0.039 0.000 1.098 64 E CA -0.019 56.395 56.400 0.024 0.000 0.878 64 E CB 0.829 30.542 29.700 0.021 0.000 0.939 64 E HN 0.073 nan 8.360 nan 0.000 0.503 65 V N 1.249 121.192 119.914 0.049 0.000 2.577 65 V HA 0.147 4.268 4.120 0.001 0.000 0.303 65 V C -0.655 175.502 176.094 0.105 0.000 1.042 65 V CA -1.096 61.260 62.300 0.093 0.000 0.872 65 V CB 1.857 33.752 31.823 0.120 0.000 0.998 65 V HN 0.077 nan 8.190 nan 0.000 0.423 66 N N 3.967 122.733 118.700 0.110 0.000 2.482 66 N HA 0.350 5.091 4.740 0.001 0.000 0.242 66 N C 1.227 176.836 175.510 0.164 0.000 1.100 66 N CA -0.335 52.767 53.050 0.087 0.000 0.946 66 N CB 0.849 39.354 38.487 0.030 0.000 1.227 66 N HN 0.648 nan 8.380 nan 0.000 0.508 67 L N 1.030 122.361 121.223 0.179 0.000 2.064 67 L HA -0.301 4.040 4.340 0.001 0.000 0.216 67 L C 1.301 178.326 176.870 0.258 0.000 1.077 67 L CA 1.283 56.277 54.840 0.257 0.000 0.766 67 L CB -0.222 41.894 42.059 0.095 0.000 0.890 67 L HN 0.569 nan 8.230 nan 0.000 0.435 68 D N -0.090 120.370 120.400 0.100 0.000 2.315 68 D HA -0.193 4.448 4.640 0.001 0.000 0.211 68 D C 1.607 177.891 176.300 -0.028 0.000 0.977 68 D CA 1.126 55.149 54.000 0.038 0.000 0.894 68 D CB -0.296 40.506 40.800 0.004 0.000 0.910 68 D HN 0.423 nan 8.370 nan 0.000 0.490 69 D N -0.219 120.112 120.400 -0.115 0.000 2.178 69 D HA -0.089 4.552 4.640 0.001 0.000 0.201 69 D C 0.725 176.724 176.300 -0.501 0.000 0.980 69 D CA 0.514 54.289 54.000 -0.375 0.000 0.842 69 D CB -0.096 40.334 40.800 -0.616 0.000 0.948 69 D HN 0.222 nan 8.370 nan 0.000 0.472 70 F N 0.682 120.595 119.950 -0.062 0.000 2.378 70 F HA 0.206 4.734 4.527 0.001 0.000 0.319 70 F C 1.678 177.446 175.800 -0.054 0.000 1.155 70 F CA -0.313 57.648 58.000 -0.066 0.000 1.157 70 F CB 0.701 39.656 39.000 -0.075 0.000 1.252 70 F HN -0.241 nan 8.300 nan 0.000 0.550 71 D N 0.634 121.129 120.400 0.158 0.000 2.500 71 D HA 0.140 4.781 4.640 0.001 0.000 0.217 71 D C -0.605 175.821 176.300 0.209 0.000 1.159 71 D CA 0.553 54.625 54.000 0.121 0.000 0.828 71 D CB 1.561 42.364 40.800 0.005 0.000 1.039 71 D HN 0.133 nan 8.370 nan 0.000 0.512 72 L N 2.083 123.418 121.223 0.187 0.000 2.973 72 L HA 0.253 4.594 4.340 0.001 0.000 0.254 72 L C -2.097 174.700 176.870 -0.121 0.000 0.947 72 L CA -0.307 54.567 54.840 0.056 0.000 1.064 72 L CB 1.938 44.044 42.059 0.080 0.000 1.534 72 L HN -0.159 nan 8.230 nan 0.000 0.504 73 I N 6.434 126.896 120.570 -0.180 0.000 2.306 73 I HA 0.241 4.412 4.170 0.001 0.000 0.288 73 I C -0.836 175.043 176.117 -0.396 0.000 1.036 73 I CA -0.229 60.872 61.300 -0.332 0.000 1.221 73 I CB 1.761 39.594 38.000 -0.278 0.000 1.385 73 I HN 0.469 nan 8.210 nan 0.000 0.472 74 V N 8.132 127.681 119.914 -0.608 0.000 2.488 74 V HA 0.409 4.529 4.120 0.001 0.000 0.277 74 V C 0.005 175.742 176.094 -0.594 0.000 1.046 74 V CA 0.245 62.114 62.300 -0.717 0.000 0.986 74 V CB 1.324 32.460 31.823 -1.145 0.000 0.989 74 V HN 0.856 nan 8.190 nan 0.000 0.475 75 T N 6.540 120.813 114.554 -0.468 0.000 2.756 75 T HA 0.378 4.729 4.350 0.001 0.000 0.290 75 T C -0.223 174.321 174.700 -0.259 0.000 0.985 75 T CA -0.207 61.712 62.100 -0.301 0.000 0.955 75 T CB 1.182 69.930 68.868 -0.201 0.000 0.930 75 T HN 0.608 nan 8.240 nan 0.000 0.451 76 V N 4.951 124.772 119.914 -0.155 0.000 2.338 76 V HA 0.124 4.245 4.120 0.001 0.000 0.255 76 V C 0.713 176.805 176.094 -0.003 0.000 1.082 76 V CA -0.685 61.601 62.300 -0.024 0.000 0.951 76 V CB -1.013 30.840 31.823 0.051 0.000 1.102 76 V HN 1.039 nan 8.190 nan 0.000 0.489 77 c N 4.162 122.746 118.600 -0.027 0.000 2.500 77 c HA 0.449 5.020 4.570 0.001 0.000 0.367 77 c C 0.987 175.147 174.090 0.116 0.000 1.283 77 c CA -1.006 55.332 56.329 0.015 0.000 2.456 77 c CB 0.269 42.758 42.510 -0.035 0.000 2.457 77 c HN 0.727 nan 8.230 nan 0.000 0.632 78 E N 0.501 120.781 120.200 0.134 0.000 3.218 78 E HA 0.060 4.410 4.350 0.001 0.000 0.265 78 E C 1.079 177.784 176.600 0.175 0.000 1.393 78 E CA -0.378 56.095 56.400 0.123 0.000 1.160 78 E CB 0.113 29.853 29.700 0.067 0.000 1.272 78 E HN 0.783 nan 8.360 nan 0.000 0.720 79 E N 0.192 120.441 120.200 0.083 0.000 2.153 79 E HA -0.144 4.206 4.350 0.001 0.000 0.194 79 E C 0.055 176.641 176.600 -0.023 0.000 0.988 79 E CA 1.189 57.602 56.400 0.022 0.000 0.811 79 E CB 0.214 29.913 29.700 -0.002 0.000 0.746 79 E HN 0.357 nan 8.360 nan 0.000 0.466 80 S N -0.671 115.043 115.700 0.024 0.000 2.584 80 S HA 0.173 4.644 4.470 0.001 0.000 0.189 80 S C -0.664 173.962 174.600 0.044 0.000 0.869 80 S CA -0.312 57.896 58.200 0.013 0.000 1.097 80 S CB 0.275 63.465 63.200 -0.016 0.000 1.677 80 S HN 0.114 nan 8.310 nan 0.000 0.460 81 S N -0.540 115.209 115.700 0.081 0.000 2.849 81 S HA 0.251 4.722 4.470 0.001 0.000 0.141 81 S C -0.406 174.233 174.600 0.065 0.000 1.109 81 S CA -0.565 57.670 58.200 0.059 0.000 1.106 81 S CB -0.523 62.698 63.200 0.034 0.000 1.637 81 S HN 0.572 nan 8.310 nan 0.000 0.457 82 c N 2.730 121.378 118.600 0.081 0.000 2.555 82 c HA 0.553 5.123 4.570 0.001 0.000 0.385 82 c C 1.121 175.219 174.090 0.013 0.000 1.296 82 c CA 0.052 56.407 56.329 0.043 0.000 1.757 82 c CB -0.623 41.913 42.510 0.044 0.000 2.445 82 c HN 0.792 nan 8.230 nan 0.000 0.571 83 V N 7.782 127.694 119.914 -0.005 0.000 2.715 83 V HA 0.387 4.508 4.120 0.001 0.000 0.299 83 V C 0.152 176.229 176.094 -0.028 0.000 1.054 83 V CA 0.278 62.571 62.300 -0.013 0.000 1.077 83 V CB 1.522 33.336 31.823 -0.016 0.000 0.972 83 V HN 0.730 nan 8.190 nan 0.000 0.484 84 V N 7.522 127.423 119.914 -0.022 0.000 2.532 84 V HA 0.581 4.702 4.120 0.001 0.000 0.295 84 V C -0.307 175.767 176.094 -0.032 0.000 1.041 84 V CA -0.535 61.748 62.300 -0.028 0.000 0.926 84 V CB 1.738 33.551 31.823 -0.017 0.000 0.992 84 V HN 0.856 nan 8.190 nan 0.000 0.457 85 L N 7.053 128.251 121.223 -0.041 0.000 2.322 85 L HA 0.598 4.939 4.340 0.001 0.000 0.269 85 L C -1.953 174.901 176.870 -0.027 0.000 1.012 85 L CA -1.524 53.292 54.840 -0.040 0.000 0.815 85 L CB 1.554 43.577 42.059 -0.060 0.000 1.295 85 L HN 0.513 nan 8.230 nan 0.000 0.438 86 P HA 0.070 nan 4.420 nan 0.000 0.235 86 P C -0.587 176.709 177.300 -0.007 0.000 1.765 86 P CA 0.141 63.235 63.100 -0.010 0.000 1.034 86 P CB 0.005 31.702 31.700 -0.006 0.000 1.984 87 T N 0.238 114.786 114.554 -0.010 0.000 3.295 87 T HA 0.114 4.465 4.350 0.001 0.000 0.331 87 T C 0.200 174.896 174.700 -0.006 0.000 1.142 87 T CA -0.477 61.620 62.100 -0.005 0.000 1.078 87 T CB 0.963 69.830 68.868 -0.002 0.000 1.150 87 T HN 0.009 nan 8.240 nan 0.000 0.465 88 D N 2.712 123.111 120.400 -0.001 0.000 2.352 88 D HA 0.048 4.688 4.640 0.001 0.000 0.232 88 D C 0.862 177.164 176.300 0.002 0.000 1.055 88 D CA 0.309 54.309 54.000 -0.000 0.000 0.891 88 D CB 0.495 41.295 40.800 0.001 0.000 0.897 88 D HN 0.254 nan 8.370 nan 0.000 0.529 89 K N 1.440 121.842 120.400 0.003 0.000 2.132 89 K HA 0.214 4.534 4.320 0.001 0.000 0.240 89 K C -2.142 174.459 176.600 0.001 0.000 1.036 89 K CA -1.208 55.083 56.287 0.008 0.000 0.888 89 K CB -0.010 32.500 32.500 0.017 0.000 1.071 89 K HN -0.002 nan 8.250 nan 0.000 0.502 90 P HA 0.155 nan 4.420 nan 0.000 0.286 90 P C -0.878 176.401 177.300 -0.035 0.000 1.269 90 P CA -0.344 62.755 63.100 -0.002 0.000 0.787 90 P CB 1.019 32.733 31.700 0.023 0.000 0.920 91 V N 2.190 122.072 119.914 -0.054 0.000 2.851 91 V HA 0.572 4.692 4.120 0.001 0.000 0.307 91 V C -0.721 175.314 176.094 -0.099 0.000 1.129 91 V CA -0.230 62.007 62.300 -0.104 0.000 0.932 91 V CB 2.198 33.953 31.823 -0.112 0.000 1.024 91 V HN 0.589 nan 8.190 nan 0.000 0.426 92 T N 5.383 119.846 114.554 -0.152 0.000 2.922 92 T HA 0.725 5.076 4.350 0.001 0.000 0.281 92 T C -0.584 174.013 174.700 -0.171 0.000 1.005 92 T CA -0.851 61.184 62.100 -0.108 0.000 0.982 92 T CB 1.203 70.041 68.868 -0.050 0.000 1.158 92 T HN 0.842 nan 8.240 nan 0.000 0.566 93 R N -0.173 120.279 120.500 -0.080 0.000 2.514 93 R HA 0.329 4.670 4.340 0.001 0.000 0.296 93 R C -1.793 174.537 176.300 0.050 0.000 1.012 93 R CA -0.653 55.368 56.100 -0.132 0.000 0.897 93 R CB 1.529 31.732 30.300 -0.161 0.000 1.184 93 R HN 0.470 nan 8.270 nan 0.000 0.440 94 W N 3.402 124.558 121.300 -0.240 0.000 2.411 94 W HA 0.301 4.961 4.660 0.001 0.000 0.317 94 W C -0.009 176.379 176.519 -0.219 0.000 1.030 94 W CA -0.849 56.389 57.345 -0.179 0.000 1.239 94 W CB 0.807 30.240 29.460 -0.045 0.000 1.304 94 W HN 0.406 nan 8.180 nan 0.000 0.437 95 H N 5.120 124.317 119.070 0.211 0.000 3.004 95 H HA 0.337 4.893 4.556 0.001 0.000 0.267 95 H C -0.110 175.276 175.328 0.096 0.000 1.165 95 H CA 0.198 56.317 56.048 0.118 0.000 1.450 95 H CB 0.532 30.336 29.762 0.070 0.000 1.488 95 H HN 0.223 nan 8.280 nan 0.000 0.478 96 I N 2.228 122.906 120.570 0.180 0.000 2.436 96 I HA 0.079 4.250 4.170 0.001 0.000 0.289 96 I C 0.700 176.862 176.117 0.075 0.000 1.010 96 I CA -0.795 60.575 61.300 0.117 0.000 1.098 96 I CB 2.367 40.446 38.000 0.131 0.000 1.266 96 I HN 0.453 nan 8.210 nan 0.000 0.434 97 E N 5.469 125.693 120.200 0.040 0.000 2.529 97 E HA -0.134 4.217 4.350 0.001 0.000 0.259 97 E C -0.169 176.422 176.600 -0.015 0.000 0.966 97 E CA -0.058 56.348 56.400 0.010 0.000 0.937 97 E CB 0.538 30.233 29.700 -0.008 0.000 0.923 97 E HN 0.430 nan 8.360 nan 0.000 0.468 98 N N 6.188 124.881 118.700 -0.011 0.000 2.399 98 N HA 0.056 4.796 4.740 0.001 0.000 0.259 98 N C -1.724 173.732 175.510 -0.089 0.000 1.160 98 N CA -1.941 51.095 53.050 -0.023 0.000 0.946 98 N CB 1.141 39.629 38.487 0.002 0.000 1.156 98 N HN 0.410 nan 8.380 nan 0.000 0.489 99 P HA -0.029 nan 4.420 nan 0.000 0.225 99 P C -0.140 176.985 177.300 -0.291 0.000 1.156 99 P CA 0.208 63.037 63.100 -0.452 0.000 0.787 99 P CB 0.035 31.096 31.700 -1.066 0.000 0.802 100 A N 0.464 123.228 122.820 -0.093 0.000 2.581 100 A HA 0.275 4.596 4.320 0.001 0.000 0.257 100 A C 1.643 179.314 177.584 0.145 0.000 1.022 100 A CA 1.035 53.155 52.037 0.138 0.000 0.812 100 A CB -1.433 17.668 19.000 0.169 0.000 0.918 100 A HN 0.465 nan 8.150 nan 0.000 0.516 101 G N 2.542 111.477 108.800 0.224 0.000 2.900 101 G HA2 -0.338 3.622 3.960 0.001 0.000 0.223 101 G HA3 -0.338 3.622 3.960 0.001 0.000 0.223 101 G C 1.298 176.292 174.900 0.156 0.000 1.293 101 G CA 0.603 45.791 45.100 0.148 0.000 0.792 101 G HN 0.742 nan 8.290 nan 0.000 0.527 102 K N 0.929 121.419 120.400 0.151 0.000 2.173 102 K HA -0.144 4.177 4.320 0.001 0.000 0.207 102 K C 1.422 178.137 176.600 0.192 0.000 1.046 102 K CA 1.464 57.829 56.287 0.130 0.000 0.929 102 K CB -0.455 32.094 32.500 0.083 0.000 0.720 102 K HN 0.653 nan 8.250 nan 0.000 0.453 103 D N 0.086 120.706 120.400 0.366 0.000 3.750 103 D HA -0.331 4.310 4.640 0.001 0.000 0.149 103 D C 0.782 177.212 176.300 0.216 0.000 0.867 103 D CA 2.668 56.818 54.000 0.251 0.000 1.010 103 D CB -0.859 39.956 40.800 0.026 0.000 0.462 103 D HN 0.537 nan 8.370 nan 0.000 0.436 104 E N -1.831 118.413 120.200 0.072 0.000 3.556 104 E HA -0.306 4.045 4.350 0.001 0.000 0.346 104 E C 1.339 177.990 176.600 0.085 0.000 1.552 104 E CA 1.881 58.316 56.400 0.059 0.000 1.969 104 E CB -1.603 28.133 29.700 0.060 0.000 1.833 104 E HN 0.639 nan 8.360 nan 0.000 0.447 105 G N -1.274 107.574 108.800 0.079 0.000 2.777 105 G HA2 0.003 3.963 3.960 0.001 0.000 0.211 105 G HA3 0.003 3.963 3.960 0.001 0.000 0.211 105 G C 1.332 176.295 174.900 0.105 0.000 1.149 105 G CA 0.896 46.043 45.100 0.079 0.000 0.785 105 G HN 0.469 nan 8.290 nan 0.000 0.536 106 T N 0.550 115.175 114.554 0.118 0.000 2.778 106 T HA -0.205 4.145 4.350 0.001 0.000 0.269 106 T C 1.920 176.665 174.700 0.074 0.000 1.050 106 T CA 1.200 63.349 62.100 0.082 0.000 1.137 106 T CB -0.311 68.598 68.868 0.067 0.000 0.860 106 T HN 0.373 nan 8.240 nan 0.000 0.468 107 Y N 1.280 121.587 120.300 0.012 0.000 2.145 107 Y HA -0.068 4.483 4.550 0.002 0.000 0.286 107 Y C 2.668 178.572 175.900 0.007 0.000 1.145 107 Y CA 1.133 59.240 58.100 0.012 0.000 1.148 107 Y CB -0.180 38.286 38.460 0.010 0.000 0.981 107 Y HN 0.068 nan 8.280 nan 0.000 0.507 108 R N -0.461 120.139 120.500 0.167 0.000 2.081 108 R HA -0.181 4.160 4.340 0.001 0.000 0.235 108 R C 2.451 178.778 176.300 0.045 0.000 1.131 108 R CA 1.262 57.414 56.100 0.087 0.000 0.960 108 R CB -0.310 30.028 30.300 0.064 0.000 0.856 108 R HN 0.213 nan 8.270 nan 0.000 0.436 109 R N 0.945 121.467 120.500 0.036 0.000 2.083 109 R HA -0.130 4.211 4.340 0.001 0.000 0.237 109 R C 2.022 178.320 176.300 -0.004 0.000 1.137 109 R CA 1.600 57.707 56.100 0.011 0.000 0.951 109 R CB -0.379 29.927 30.300 0.009 0.000 0.851 109 R HN 0.108 nan 8.270 nan 0.000 0.434 110 V N 1.665 121.568 119.914 -0.017 0.000 2.407 110 V HA -0.244 3.877 4.120 0.001 0.000 0.248 110 V C 2.408 178.493 176.094 -0.016 0.000 1.055 110 V CA 1.455 63.733 62.300 -0.037 0.000 1.049 110 V CB -0.525 31.235 31.823 -0.105 0.000 0.662 110 V HN 0.296 nan 8.190 nan 0.000 0.455 111 L N 0.902 122.127 121.223 0.004 0.000 2.017 111 L HA -0.076 4.265 4.340 0.001 0.000 0.208 111 L C 2.461 179.331 176.870 -0.000 0.000 1.073 111 L CA 2.381 57.228 54.840 0.012 0.000 0.745 111 L CB -0.969 41.111 42.059 0.034 0.000 0.894 111 L HN 0.213 nan 8.230 nan 0.000 0.432 112 A N -0.788 122.030 122.820 -0.003 0.000 1.883 112 A HA -0.238 4.083 4.320 0.001 0.000 0.217 112 A C 2.193 179.757 177.584 -0.033 0.000 1.186 112 A CA 1.886 53.914 52.037 -0.015 0.000 0.624 112 A CB -0.730 18.263 19.000 -0.012 0.000 0.822 112 A HN 0.599 nan 8.150 nan 0.000 0.444 113 E N -0.385 119.793 120.200 -0.037 0.000 2.058 113 E HA -0.195 4.156 4.350 0.001 0.000 0.194 113 E C 1.951 178.498 176.600 -0.088 0.000 0.997 113 E CA 1.416 57.778 56.400 -0.064 0.000 0.801 113 E CB -0.351 29.318 29.700 -0.051 0.000 0.746 113 E HN 0.712 nan 8.360 nan 0.000 0.450 114 I N 0.939 121.487 120.570 -0.038 0.000 2.264 114 I HA -0.277 3.894 4.170 0.001 0.000 0.248 114 I C 2.605 178.709 176.117 -0.022 0.000 1.111 114 I CA 1.169 62.469 61.300 0.001 0.000 1.382 114 I CB -0.275 37.754 38.000 0.049 0.000 1.060 114 I HN 0.162 nan 8.210 nan 0.000 0.418 115 E N 1.029 121.212 120.200 -0.029 0.000 2.072 115 E HA -0.273 4.078 4.350 0.001 0.000 0.191 115 E C 2.187 178.755 176.600 -0.054 0.000 0.985 115 E CA 1.136 57.520 56.400 -0.027 0.000 0.801 115 E CB -0.010 29.677 29.700 -0.022 0.000 0.750 115 E HN 0.405 nan 8.360 nan 0.000 0.452 116 E N 0.476 120.627 120.200 -0.080 0.000 2.110 116 E HA -0.231 4.120 4.350 0.001 0.000 0.193 116 E C 2.082 178.590 176.600 -0.153 0.000 0.988 116 E CA 0.992 57.332 56.400 -0.101 0.000 0.804 116 E CB 0.081 29.719 29.700 -0.103 0.000 0.745 116 E HN 0.204 nan 8.360 nan 0.000 0.458 117 R N -0.133 120.220 120.500 -0.244 0.000 2.093 117 R HA -0.024 4.317 4.340 0.001 0.000 0.224 117 R C 2.518 178.676 176.300 -0.237 0.000 1.101 117 R CA 0.984 56.816 56.100 -0.447 0.000 0.979 117 R CB -0.055 29.645 30.300 -1.000 0.000 0.877 117 R HN 0.072 nan 8.270 nan 0.000 0.441 118 V N 1.729 121.629 119.914 -0.023 0.000 2.307 118 V HA -0.255 3.865 4.120 0.001 0.000 0.245 118 V C 2.405 178.536 176.094 0.061 0.000 1.045 118 V CA 1.720 64.150 62.300 0.216 0.000 1.024 118 V CB -0.451 31.515 31.823 0.238 0.000 0.651 118 V HN 0.294 nan 8.190 nan 0.000 0.449 119 K N 0.572 120.960 120.400 -0.020 0.000 2.020 119 K HA -0.294 4.026 4.320 0.001 0.000 0.212 119 K C 2.315 178.880 176.600 -0.057 0.000 1.050 119 K CA 2.268 58.522 56.287 -0.055 0.000 0.929 119 K CB -0.261 32.206 32.500 -0.055 0.000 0.714 119 K HN 0.364 nan 8.250 nan 0.000 0.443 120 K N 0.421 120.785 120.400 -0.059 0.000 2.009 120 K HA -0.185 4.136 4.320 0.001 0.000 0.210 120 K C 2.230 178.813 176.600 -0.028 0.000 1.049 120 K CA 1.518 57.771 56.287 -0.056 0.000 0.929 120 K CB -0.250 32.198 32.500 -0.087 0.000 0.714 120 K HN 0.188 nan 8.250 nan 0.000 0.440 121 L N 1.275 122.512 121.223 0.023 0.000 2.127 121 L HA -0.113 4.228 4.340 0.001 0.000 0.211 121 L C 1.593 178.466 176.870 0.005 0.000 1.089 121 L CA 1.439 56.338 54.840 0.099 0.000 0.757 121 L CB -0.262 42.005 42.059 0.347 0.000 0.899 121 L HN -0.009 nan 8.230 nan 0.000 0.434 122 V N 0.594 120.469 119.914 -0.065 0.000 3.590 122 V HA -0.043 4.078 4.120 0.001 0.000 0.272 122 V C 2.386 178.388 176.094 -0.153 0.000 1.233 122 V CA 0.969 63.141 62.300 -0.214 0.000 1.182 122 V CB -1.504 30.116 31.823 -0.338 0.000 0.901 122 V HN 0.632 nan 8.190 nan 0.000 0.485 123 G N 0.269 109.013 108.800 -0.094 0.000 2.443 123 G HA2 -0.096 3.865 3.960 0.001 0.000 0.219 123 G HA3 -0.096 3.865 3.960 0.001 0.000 0.219 123 G C 0.611 175.472 174.900 -0.065 0.000 1.131 123 G CA 0.618 45.679 45.100 -0.064 0.000 0.775 123 G HN 0.565 nan 8.290 nan 0.000 0.547 124 E N 0.000 120.133 120.200 -0.111 0.000 2.725 124 E HA 0.000 4.351 4.350 0.001 0.000 0.291 124 E CA 0.000 56.334 56.400 -0.111 0.000 0.976 124 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440