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 1e7k_1_A DATA FIRST_RESID 4 DATA SEQUENCE ADVNPKAYPL ADAHLTKKLL DLVQQSCNYK QLRKGANEAT KTLNRGISEF DATA SEQUENCE IVMAADAEPL EIILHLPLLC EDKNVPYVFV RSKQALGRAC GVSRPVIACS DATA SEQUENCE VTIKEGSQLK QQIQSIQQSI ERLLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.584 177.584 0.001 0.000 1.274 4 A CA 0.000 52.039 52.037 0.004 0.000 0.836 4 A CB 0.000 19.004 19.000 0.006 0.000 0.831 5 D N -0.050 120.350 120.400 -0.000 0.000 4.161 5 D HA -0.083 4.557 4.640 -0.000 0.000 0.246 5 D C -0.260 176.035 176.300 -0.008 0.000 1.064 5 D CA 0.822 54.820 54.000 -0.004 0.000 1.187 5 D CB -0.851 39.946 40.800 -0.006 0.000 0.871 5 D HN 0.769 nan 8.370 nan 0.000 0.413 6 V N 3.678 123.587 119.914 -0.008 0.000 2.584 6 V HA -0.098 4.021 4.120 -0.000 0.000 0.303 6 V C 1.484 177.557 176.094 -0.035 0.000 1.035 6 V CA 0.294 62.583 62.300 -0.018 0.000 1.172 6 V CB 0.634 32.450 31.823 -0.013 0.000 0.896 6 V HN 0.585 nan 8.190 nan 0.000 0.486 7 N N 6.645 125.315 118.700 -0.050 0.000 2.365 7 N HA -0.025 4.715 4.740 -0.000 0.000 0.265 7 N C -1.501 173.958 175.510 -0.086 0.000 1.288 7 N CA -1.108 51.904 53.050 -0.064 0.000 0.869 7 N CB 1.034 39.477 38.487 -0.073 0.000 1.071 7 N HN 0.390 nan 8.380 nan 0.000 0.480 8 P HA -0.163 nan 4.420 nan 0.000 0.219 8 P C 0.668 177.923 177.300 -0.076 0.000 1.146 8 P CA 1.152 64.214 63.100 -0.063 0.000 0.808 8 P CB 0.193 31.861 31.700 -0.054 0.000 0.779 9 K N -0.417 119.929 120.400 -0.089 0.000 2.442 9 K HA 0.021 4.340 4.320 -0.000 0.000 0.198 9 K C 0.933 177.399 176.600 -0.224 0.000 1.044 9 K CA 0.525 56.757 56.287 -0.092 0.000 0.948 9 K CB -0.424 32.036 32.500 -0.066 0.000 0.762 9 K HN 0.091 nan 8.250 nan 0.000 0.472 10 A N 1.464 124.056 122.820 -0.379 0.000 2.923 10 A HA 0.215 4.535 4.320 -0.000 0.000 0.306 10 A C -1.137 176.170 177.584 -0.462 0.000 1.542 10 A CA -0.251 51.211 52.037 -0.959 0.000 1.225 10 A CB -0.418 18.106 19.000 -0.792 0.000 1.147 10 A HN 0.208 nan 8.150 nan 0.000 0.542 11 Y N 3.357 123.492 120.300 -0.276 0.000 2.457 11 Y HA 0.588 5.137 4.550 -0.000 0.000 0.343 11 Y C -2.670 173.475 175.900 0.408 0.000 0.994 11 Y CA -2.261 55.899 58.100 0.099 0.000 1.031 11 Y CB 2.481 40.972 38.460 0.053 0.000 1.246 11 Y HN 0.445 nan 8.280 nan 0.000 0.449 12 P HA 0.280 nan 4.420 nan 0.000 0.279 12 P C -1.544 175.693 177.300 -0.104 0.000 1.252 12 P CA -0.470 62.146 63.100 -0.805 0.000 0.811 12 P CB 1.936 33.096 31.700 -0.900 0.000 1.035 13 L N 1.877 123.060 121.223 -0.067 0.000 2.287 13 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 13 L C -0.061 176.814 176.870 0.008 0.000 1.022 13 L CA -0.913 53.959 54.840 0.054 0.000 0.814 13 L CB 0.564 42.667 42.059 0.073 0.000 1.217 13 L HN 0.492 nan 8.230 nan 0.000 0.420 14 A N 3.869 126.697 122.820 0.013 0.000 2.511 14 A HA 0.365 4.684 4.320 -0.000 0.000 0.242 14 A C -0.037 177.550 177.584 0.004 0.000 1.069 14 A CA -0.218 51.808 52.037 -0.019 0.000 0.763 14 A CB -0.296 18.686 19.000 -0.031 0.000 1.001 14 A HN 0.797 nan 8.150 nan 0.000 0.498 15 D N 1.877 122.279 120.400 0.003 0.000 2.398 15 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 15 D C 1.251 177.570 176.300 0.031 0.000 1.227 15 D CA 0.116 54.132 54.000 0.025 0.000 0.980 15 D CB 0.561 41.383 40.800 0.036 0.000 1.106 15 D HN 0.455 nan 8.370 nan 0.000 0.493 16 A N 0.275 123.122 122.820 0.045 0.000 1.896 16 A HA -0.341 3.978 4.320 -0.000 0.000 0.220 16 A C 2.191 179.814 177.584 0.064 0.000 1.206 16 A CA 2.700 54.767 52.037 0.049 0.000 0.647 16 A CB -1.507 17.526 19.000 0.054 0.000 0.828 16 A HN 0.871 nan 8.150 nan 0.000 0.455 17 H N -0.676 118.388 119.070 -0.009 0.000 2.270 17 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 17 H C 1.804 177.120 175.328 -0.021 0.000 1.077 17 H CA 1.883 57.923 56.048 -0.014 0.000 1.294 17 H CB -0.477 29.275 29.762 -0.017 0.000 1.371 17 H HN 0.317 nan 8.280 nan 0.000 0.491 18 L N 0.076 121.209 121.223 -0.150 0.000 2.187 18 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 18 L C 2.156 178.923 176.870 -0.172 0.000 1.100 18 L CA 2.131 56.841 54.840 -0.217 0.000 0.765 18 L CB -0.940 41.052 42.059 -0.112 0.000 0.904 18 L HN 0.344 nan 8.230 nan 0.000 0.437 19 T N -0.590 113.904 114.554 -0.099 0.000 2.708 19 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 19 T C 1.893 176.548 174.700 -0.074 0.000 1.037 19 T CA 1.785 63.849 62.100 -0.060 0.000 1.146 19 T CB -0.102 68.755 68.868 -0.017 0.000 0.865 19 T HN 0.263 nan 8.240 nan 0.000 0.435 20 K N 1.130 121.475 120.400 -0.092 0.000 2.001 20 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 20 K C 2.299 178.836 176.600 -0.105 0.000 1.050 20 K CA 1.583 57.821 56.287 -0.081 0.000 0.934 20 K CB -0.081 32.374 32.500 -0.073 0.000 0.718 20 K HN 0.339 nan 8.250 nan 0.000 0.443 21 K N 0.237 120.524 120.400 -0.189 0.000 2.032 21 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 21 K C 2.013 178.554 176.600 -0.098 0.000 1.048 21 K CA 1.176 57.367 56.287 -0.159 0.000 0.927 21 K CB -0.332 32.028 32.500 -0.233 0.000 0.712 21 K HN -0.015 nan 8.250 nan 0.000 0.441 22 L N 1.756 122.917 121.223 -0.105 0.000 1.971 22 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 22 L C 2.234 179.106 176.870 0.003 0.000 1.072 22 L CA 1.631 56.441 54.840 -0.050 0.000 0.758 22 L CB -0.949 41.075 42.059 -0.057 0.000 0.889 22 L HN 0.214 nan 8.230 nan 0.000 0.433 23 L N -0.883 120.333 121.223 -0.011 0.000 2.079 23 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 23 L C 2.230 179.102 176.870 0.003 0.000 1.081 23 L CA 1.688 56.530 54.840 0.004 0.000 0.752 23 L CB -0.612 41.446 42.059 -0.002 0.000 0.896 23 L HN 0.361 nan 8.230 nan 0.000 0.433 24 D N 0.094 120.487 120.400 -0.012 0.000 2.117 24 D HA -0.203 4.436 4.640 -0.000 0.000 0.198 24 D C 2.075 178.373 176.300 -0.004 0.000 0.982 24 D CA 0.716 54.710 54.000 -0.010 0.000 0.828 24 D CB 0.137 40.923 40.800 -0.022 0.000 0.967 24 D HN 0.100 nan 8.370 nan 0.000 0.464 25 L N -0.120 121.106 121.223 0.005 0.000 2.093 25 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 25 L C 2.131 179.014 176.870 0.021 0.000 1.085 25 L CA 1.098 55.947 54.840 0.016 0.000 0.755 25 L CB -0.394 41.709 42.059 0.073 0.000 0.904 25 L HN 0.001 nan 8.230 nan 0.000 0.435 26 V N -0.283 119.655 119.914 0.041 0.000 2.287 26 V HA -0.381 3.739 4.120 -0.000 0.000 0.248 26 V C 2.585 178.683 176.094 0.006 0.000 1.053 26 V CA 2.220 64.532 62.300 0.021 0.000 1.027 26 V CB -0.706 31.135 31.823 0.029 0.000 0.646 26 V HN 0.645 nan 8.190 nan 0.000 0.447 27 Q N -0.736 119.071 119.800 0.011 0.000 2.084 27 Q HA -0.247 4.092 4.340 -0.000 0.000 0.202 27 Q C 2.388 178.403 176.000 0.027 0.000 0.978 27 Q CA 1.802 57.615 55.803 0.017 0.000 0.844 27 Q CB -0.067 28.681 28.738 0.016 0.000 0.898 27 Q HN 0.692 nan 8.270 nan 0.000 0.426 28 Q N -0.138 119.670 119.800 0.014 0.000 2.050 28 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 28 Q C 2.300 178.319 176.000 0.032 0.000 0.980 28 Q CA 1.792 57.606 55.803 0.017 0.000 0.840 28 Q CB -0.136 28.562 28.738 -0.066 0.000 0.898 28 Q HN 0.474 nan 8.270 nan 0.000 0.424 29 S N 0.641 116.324 115.700 -0.028 0.000 2.383 29 S HA -0.214 4.255 4.470 -0.000 0.000 0.229 29 S C 2.256 176.891 174.600 0.059 0.000 1.030 29 S CA 1.154 59.345 58.200 -0.016 0.000 1.002 29 S CB -1.015 62.146 63.200 -0.064 0.000 0.829 29 S HN 0.419 nan 8.310 nan 0.000 0.467 30 C N 3.032 122.356 119.300 0.040 0.000 2.398 30 C HA -0.167 4.292 4.460 -0.000 0.000 0.276 30 C C 2.594 177.627 174.990 0.071 0.000 1.222 30 C CA 1.553 60.595 59.018 0.040 0.000 1.746 30 C CB -2.002 25.754 27.740 0.028 0.000 2.039 30 C HN 0.748 nan 8.230 nan 0.000 0.470 31 N N -1.709 117.062 118.700 0.119 0.000 2.216 31 N HA -0.101 4.638 4.740 -0.000 0.000 0.183 31 N C 0.894 176.484 175.510 0.134 0.000 1.017 31 N CA 1.059 54.182 53.050 0.123 0.000 0.861 31 N CB -0.231 38.347 38.487 0.152 0.000 0.986 31 N HN 0.526 nan 8.380 nan 0.000 0.428 32 Y N 1.287 121.579 120.300 -0.012 0.000 2.477 32 Y HA 0.157 4.707 4.550 -0.000 0.000 0.303 32 Y C 0.124 176.013 175.900 -0.018 0.000 1.202 32 Y CA -0.034 58.058 58.100 -0.013 0.000 1.282 32 Y CB -0.290 38.163 38.460 -0.013 0.000 1.071 32 Y HN -0.121 nan 8.280 nan 0.000 0.510 33 K N 0.699 121.158 120.400 0.098 0.000 3.148 33 K HA -0.300 4.020 4.320 -0.000 0.000 0.267 33 K C 0.048 176.675 176.600 0.044 0.000 0.996 33 K CA 0.742 57.055 56.287 0.044 0.000 0.737 33 K CB -1.401 31.108 32.500 0.015 0.000 1.308 33 K HN 0.547 nan 8.250 nan 0.000 0.470 34 Q N 0.406 120.235 119.800 0.048 0.000 2.217 34 Q HA 0.266 4.606 4.340 -0.000 0.000 0.340 34 Q C -1.238 174.736 176.000 -0.043 0.000 0.893 34 Q CA -0.297 55.510 55.803 0.006 0.000 1.142 34 Q CB 0.601 29.350 28.738 0.019 0.000 1.288 34 Q HN 0.298 nan 8.270 nan 0.000 0.426 35 L N -0.199 121.001 121.223 -0.037 0.000 2.505 35 L HA 0.531 4.870 4.340 -0.000 0.000 0.266 35 L C -1.774 175.066 176.870 -0.049 0.000 0.954 35 L CA -0.313 54.491 54.840 -0.061 0.000 0.852 35 L CB 1.575 43.608 42.059 -0.044 0.000 1.282 35 L HN -0.031 nan 8.230 nan 0.000 0.403 36 R N 4.594 125.055 120.500 -0.064 0.000 2.387 36 R HA 0.536 4.876 4.340 -0.000 0.000 0.314 36 R C -1.087 175.187 176.300 -0.044 0.000 0.958 36 R CA -0.804 55.268 56.100 -0.047 0.000 0.846 36 R CB 1.882 32.153 30.300 -0.048 0.000 1.147 36 R HN 0.610 nan 8.270 nan 0.000 0.447 37 K N 1.168 121.552 120.400 -0.027 0.000 2.164 37 K HA 0.694 5.013 4.320 -0.000 0.000 0.258 37 K C 0.065 176.658 176.600 -0.012 0.000 0.951 37 K CA -0.909 55.366 56.287 -0.020 0.000 0.844 37 K CB 1.990 34.483 32.500 -0.012 0.000 1.099 37 K HN 0.735 nan 8.250 nan 0.000 0.435 38 G N 0.559 109.354 108.800 -0.008 0.000 3.069 38 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 38 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 38 G C 0.492 175.397 174.900 0.009 0.000 1.161 38 G CA -0.446 44.657 45.100 0.004 0.000 0.804 38 G HN 0.640 nan 8.290 nan 0.000 0.608 39 A N 2.127 124.963 122.820 0.027 0.000 1.903 39 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 39 A C 2.406 180.031 177.584 0.069 0.000 1.191 39 A CA 2.606 54.676 52.037 0.055 0.000 0.638 39 A CB -0.472 18.595 19.000 0.113 0.000 0.823 39 A HN 0.880 nan 8.150 nan 0.000 0.451 40 N N -0.128 118.601 118.700 0.048 0.000 2.000 40 N HA -0.180 4.560 4.740 -0.000 0.000 0.198 40 N C 1.708 177.231 175.510 0.022 0.000 1.057 40 N CA 1.826 54.895 53.050 0.032 0.000 0.858 40 N CB -0.726 37.769 38.487 0.013 0.000 1.057 40 N HN 0.677 nan 8.380 nan 0.000 0.423 41 E N 0.646 120.850 120.200 0.008 0.000 2.097 41 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 41 E C 1.964 178.558 176.600 -0.009 0.000 1.000 41 E CA 1.177 57.575 56.400 -0.003 0.000 0.804 41 E CB -0.152 29.542 29.700 -0.010 0.000 0.740 41 E HN 0.379 nan 8.360 nan 0.000 0.454 42 A N 0.806 123.620 122.820 -0.011 0.000 1.869 42 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 42 A C 2.427 180.002 177.584 -0.015 0.000 1.203 42 A CA 2.403 54.423 52.037 -0.028 0.000 0.638 42 A CB -1.278 17.699 19.000 -0.038 0.000 0.831 42 A HN 0.242 nan 8.150 nan 0.000 0.450 43 T N -0.058 114.508 114.554 0.021 0.000 2.653 43 T HA -0.222 4.127 4.350 -0.000 0.000 0.268 43 T C 1.923 176.635 174.700 0.020 0.000 1.035 43 T CA 2.137 64.264 62.100 0.046 0.000 1.154 43 T CB -0.328 68.611 68.868 0.119 0.000 0.862 43 T HN 0.603 nan 8.240 nan 0.000 0.441 44 K N 0.715 121.122 120.400 0.012 0.000 2.063 44 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 44 K C 2.721 179.317 176.600 -0.006 0.000 1.048 44 K CA 1.793 58.081 56.287 0.002 0.000 0.928 44 K CB -0.600 31.898 32.500 -0.002 0.000 0.713 44 K HN 0.568 nan 8.250 nan 0.000 0.442 45 T N 0.106 114.650 114.554 -0.016 0.000 2.737 45 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 45 T C 1.875 176.562 174.700 -0.021 0.000 1.040 45 T CA 1.224 63.309 62.100 -0.026 0.000 1.142 45 T CB -0.457 68.383 68.868 -0.045 0.000 0.861 45 T HN 0.081 nan 8.240 nan 0.000 0.456 46 L N 1.087 122.300 121.223 -0.016 0.000 1.988 46 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 46 L C 2.847 179.717 176.870 -0.001 0.000 1.071 46 L CA 1.931 56.766 54.840 -0.009 0.000 0.744 46 L CB -0.757 41.296 42.059 -0.009 0.000 0.893 46 L HN 0.315 nan 8.230 nan 0.000 0.433 47 N N -0.269 118.433 118.700 0.003 0.000 2.137 47 N HA -0.203 4.536 4.740 -0.000 0.000 0.190 47 N C 1.797 177.309 175.510 0.002 0.000 1.017 47 N CA 1.027 54.080 53.050 0.005 0.000 0.859 47 N CB -0.090 38.401 38.487 0.007 0.000 1.002 47 N HN 0.180 nan 8.380 nan 0.000 0.428 48 R N 0.005 120.504 120.500 -0.002 0.000 2.307 48 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 48 R C 0.605 176.902 176.300 -0.004 0.000 1.000 48 R CA 0.371 56.469 56.100 -0.004 0.000 1.023 48 R CB 0.123 30.419 30.300 -0.007 0.000 0.908 48 R HN 0.228 nan 8.270 nan 0.000 0.473 49 G N 1.755 110.553 108.800 -0.003 0.000 2.295 49 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.287 49 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.287 49 G C 0.371 175.268 174.900 -0.006 0.000 1.055 49 G CA 0.646 45.745 45.100 -0.002 0.000 0.922 49 G HN 0.517 nan 8.290 nan 0.000 0.503 50 I N -2.343 118.218 120.570 -0.014 0.000 3.947 50 I HA 0.529 4.699 4.170 -0.000 0.000 0.327 50 I C 0.658 176.752 176.117 -0.038 0.000 1.519 50 I CA -0.019 61.268 61.300 -0.021 0.000 1.122 50 I CB 0.949 38.936 38.000 -0.022 0.000 1.146 50 I HN 0.165 nan 8.210 nan 0.000 0.442 51 S N 1.316 116.993 115.700 -0.039 0.000 2.480 51 S HA 0.339 4.808 4.470 -0.000 0.000 0.286 51 S C 0.982 175.551 174.600 -0.051 0.000 1.180 51 S CA -0.409 57.751 58.200 -0.067 0.000 1.075 51 S CB 1.152 64.318 63.200 -0.058 0.000 0.996 51 S HN 0.262 nan 8.310 nan 0.000 0.487 52 E N 3.083 123.220 120.200 -0.106 0.000 2.051 52 E HA 0.119 4.468 4.350 -0.000 0.000 0.189 52 E C 0.008 176.683 176.600 0.125 0.000 0.979 52 E CA 0.966 57.357 56.400 -0.016 0.000 0.803 52 E CB 0.072 29.738 29.700 -0.056 0.000 0.761 52 E HN 0.751 nan 8.360 nan 0.000 0.451 53 F N -1.394 118.541 119.950 -0.025 0.000 2.741 53 F HA 0.511 5.038 4.527 -0.000 0.000 0.311 53 F C -1.225 174.557 175.800 -0.031 0.000 1.149 53 F CA -1.381 56.604 58.000 -0.025 0.000 0.930 53 F CB 0.914 39.888 39.000 -0.042 0.000 1.312 53 F HN -0.361 nan 8.300 nan 0.000 0.450 54 I N 2.796 123.506 120.570 0.234 0.000 2.530 54 I HA 0.648 4.818 4.170 -0.000 0.000 0.297 54 I C -0.773 175.417 176.117 0.122 0.000 1.011 54 I CA -1.086 60.259 61.300 0.075 0.000 1.107 54 I CB 1.741 39.738 38.000 -0.005 0.000 1.285 54 I HN 0.562 nan 8.210 nan 0.000 0.436 55 V N 6.136 126.070 119.914 0.033 0.000 2.604 55 V HA 0.599 4.719 4.120 -0.000 0.000 0.305 55 V C 0.002 176.031 176.094 -0.108 0.000 1.043 55 V CA -0.570 61.729 62.300 -0.002 0.000 0.888 55 V CB 2.018 33.887 31.823 0.076 0.000 0.995 55 V HN 0.681 nan 8.190 nan 0.000 0.429 56 M N 2.760 122.229 119.600 -0.218 0.000 2.619 56 M HA 0.811 5.290 4.480 -0.000 0.000 0.297 56 M C -0.512 175.803 176.300 0.025 0.000 1.229 56 M CA -0.710 54.472 55.300 -0.195 0.000 0.860 56 M CB 2.503 34.809 32.600 -0.490 0.000 1.741 56 M HN 0.650 nan 8.290 nan 0.000 0.462 57 A N 0.764 123.665 122.820 0.135 0.000 2.249 57 A HA 0.715 5.035 4.320 -0.000 0.000 0.314 57 A C 0.833 178.578 177.584 0.268 0.000 1.290 57 A CA -0.343 51.805 52.037 0.186 0.000 0.893 57 A CB 0.536 19.598 19.000 0.103 0.000 1.165 57 A HN 1.022 nan 8.150 nan 0.000 0.530 58 A N 2.410 125.394 122.820 0.274 0.000 2.024 58 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 58 A C 1.253 178.878 177.584 0.067 0.000 1.164 58 A CA 1.902 54.016 52.037 0.127 0.000 0.643 58 A CB -0.378 18.650 19.000 0.048 0.000 0.806 58 A HN 0.831 nan 8.150 nan 0.000 0.451 59 D N -0.172 120.273 120.400 0.076 0.000 2.370 59 D HA 0.410 5.050 4.640 -0.000 0.000 0.230 59 D C 0.505 176.837 176.300 0.053 0.000 1.143 59 D CA 0.325 54.355 54.000 0.050 0.000 0.834 59 D CB -0.747 40.078 40.800 0.042 0.000 0.944 59 D HN 0.385 nan 8.370 nan 0.000 0.504 60 A N 0.298 123.162 122.820 0.074 0.000 2.425 60 A HA 0.397 4.716 4.320 -0.000 0.000 0.242 60 A C 0.041 177.655 177.584 0.051 0.000 1.077 60 A CA -0.193 51.885 52.037 0.069 0.000 0.781 60 A CB 0.249 19.306 19.000 0.095 0.000 1.020 60 A HN 0.236 nan 8.150 nan 0.000 0.494 61 E N 1.367 121.593 120.200 0.042 0.000 2.281 61 E HA 0.552 4.902 4.350 -0.000 0.000 0.266 61 E C -2.836 173.782 176.600 0.031 0.000 0.893 61 E CA -1.347 55.073 56.400 0.032 0.000 0.798 61 E CB 1.202 30.917 29.700 0.025 0.000 1.245 61 E HN 0.495 nan 8.360 nan 0.000 0.410 62 P HA 0.148 nan 4.420 nan 0.000 0.279 62 P C 0.848 178.173 177.300 0.041 0.000 1.239 62 P CA -0.620 62.498 63.100 0.029 0.000 0.789 62 P CB 0.914 32.628 31.700 0.024 0.000 0.933 63 L N 1.859 123.105 121.223 0.037 0.000 2.064 63 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 63 L C 1.886 178.799 176.870 0.071 0.000 1.077 63 L CA 1.967 56.838 54.840 0.052 0.000 0.766 63 L CB -0.379 41.692 42.059 0.020 0.000 0.890 63 L HN 0.531 nan 8.230 nan 0.000 0.435 64 E N -0.066 120.168 120.200 0.058 0.000 2.339 64 E HA -0.269 4.081 4.350 -0.000 0.000 0.201 64 E C 1.934 178.597 176.600 0.105 0.000 1.015 64 E CA 1.060 57.503 56.400 0.072 0.000 0.841 64 E CB -0.539 29.191 29.700 0.051 0.000 0.754 64 E HN 0.531 nan 8.360 nan 0.000 0.508 65 I N 1.281 121.909 120.570 0.097 0.000 2.530 65 I HA -0.196 3.974 4.170 -0.000 0.000 0.257 65 I C 2.362 178.593 176.117 0.190 0.000 1.179 65 I CA 1.108 62.476 61.300 0.114 0.000 1.440 65 I CB -0.908 37.142 38.000 0.083 0.000 1.087 65 I HN 0.244 nan 8.210 nan 0.000 0.440 66 I N -3.706 116.955 120.570 0.151 0.000 4.526 66 I HA 0.119 4.289 4.170 -0.000 0.000 0.330 66 I C 1.671 177.750 176.117 -0.064 0.000 1.323 66 I CA 0.013 61.339 61.300 0.044 0.000 1.218 66 I CB -0.300 37.712 38.000 0.020 0.000 1.233 66 I HN -0.156 nan 8.210 nan 0.000 0.430 67 L N 3.231 124.498 121.223 0.073 0.000 2.661 67 L HA -0.171 4.169 4.340 -0.000 0.000 0.236 67 L C 2.636 179.511 176.870 0.007 0.000 1.176 67 L CA 1.227 56.099 54.840 0.054 0.000 0.836 67 L CB -1.098 41.007 42.059 0.076 0.000 0.960 67 L HN 0.616 nan 8.230 nan 0.000 0.455 68 H N -1.357 117.711 119.070 -0.005 0.000 2.544 68 H HA 0.032 4.587 4.556 -0.000 0.000 0.269 68 H C 2.037 177.329 175.328 -0.060 0.000 0.970 68 H CA 0.178 56.211 56.048 -0.025 0.000 1.219 68 H CB -0.115 29.637 29.762 -0.017 0.000 1.421 68 H HN 0.354 nan 8.280 nan 0.000 0.555 69 L N 0.822 121.633 121.223 -0.686 0.000 2.027 69 L HA -0.025 4.314 4.340 -0.000 0.000 0.206 69 L C -0.315 176.295 176.870 -0.433 0.000 1.074 69 L CA 0.933 55.447 54.840 -0.543 0.000 0.745 69 L CB -1.342 40.389 42.059 -0.546 0.000 0.898 69 L HN 0.274 nan 8.230 nan 0.000 0.433 70 P HA -0.179 nan 4.420 nan 0.000 0.215 70 P C 1.862 178.930 177.300 -0.387 0.000 1.153 70 P CA 1.384 63.971 63.100 -0.854 0.000 0.853 70 P CB 0.018 31.325 31.700 -0.654 0.000 0.788 71 L N -1.325 119.788 121.223 -0.183 0.000 1.994 71 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 71 L C 2.542 179.386 176.870 -0.044 0.000 1.071 71 L CA 1.426 56.230 54.840 -0.061 0.000 0.745 71 L CB -1.325 40.727 42.059 -0.012 0.000 0.892 71 L HN -0.010 nan 8.230 nan 0.000 0.431 72 L N -0.605 120.585 121.223 -0.056 0.000 2.191 72 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 72 L C 2.592 179.446 176.870 -0.026 0.000 1.103 72 L CA 1.152 55.978 54.840 -0.023 0.000 0.769 72 L CB -0.159 41.895 42.059 -0.008 0.000 0.908 72 L HN 0.481 nan 8.230 nan 0.000 0.438 73 C N -0.301 118.957 119.300 -0.070 0.000 2.476 73 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 73 C C 2.622 177.657 174.990 0.076 0.000 1.274 73 C CA 0.289 59.308 59.018 0.003 0.000 1.713 73 C CB -0.480 27.244 27.740 -0.027 0.000 2.039 73 C HN 0.506 nan 8.230 nan 0.000 0.484 74 E N 0.741 120.985 120.200 0.074 0.000 2.077 74 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 74 E C 1.560 178.198 176.600 0.064 0.000 0.989 74 E CA 1.637 58.101 56.400 0.106 0.000 0.800 74 E CB -0.650 29.112 29.700 0.103 0.000 0.746 74 E HN 0.684 nan 8.360 nan 0.000 0.452 75 D N 0.189 120.613 120.400 0.040 0.000 2.264 75 D HA -0.101 4.538 4.640 -0.000 0.000 0.208 75 D C 1.445 177.763 176.300 0.030 0.000 0.966 75 D CA 0.933 54.952 54.000 0.032 0.000 0.864 75 D CB 0.261 41.074 40.800 0.023 0.000 0.933 75 D HN -0.086 nan 8.370 nan 0.000 0.499 76 K N -0.265 120.156 120.400 0.034 0.000 2.355 76 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 76 K C 0.123 176.747 176.600 0.040 0.000 1.039 76 K CA -0.027 56.278 56.287 0.031 0.000 1.075 76 K CB 0.277 32.791 32.500 0.024 0.000 0.870 76 K HN 0.197 nan 8.250 nan 0.000 0.540 77 N N 0.884 119.617 118.700 0.055 0.000 2.783 77 N HA -0.149 4.590 4.740 -0.000 0.000 0.247 77 N C -1.392 174.157 175.510 0.066 0.000 1.089 77 N CA -0.148 52.938 53.050 0.060 0.000 0.690 77 N CB -0.538 37.974 38.487 0.041 0.000 0.991 77 N HN -0.162 nan 8.380 nan 0.000 0.552 78 V N 2.035 122.004 119.914 0.091 0.000 2.384 78 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 78 V C -1.788 174.398 176.094 0.154 0.000 1.020 78 V CA -1.145 61.217 62.300 0.103 0.000 0.850 78 V CB 1.607 33.480 31.823 0.084 0.000 0.987 78 V HN 0.093 nan 8.190 nan 0.000 0.436 79 P HA 0.165 nan 4.420 nan 0.000 0.268 79 P C -1.396 175.978 177.300 0.123 0.000 1.205 79 P CA 0.247 63.368 63.100 0.035 0.000 0.771 79 P CB 0.240 31.913 31.700 -0.045 0.000 0.858 80 Y N 0.595 120.872 120.300 -0.038 0.000 2.553 80 Y HA 0.759 5.308 4.550 -0.000 0.000 0.347 80 Y C -0.911 174.897 175.900 -0.152 0.000 1.019 80 Y CA -1.539 56.509 58.100 -0.087 0.000 1.032 80 Y CB 1.256 39.632 38.460 -0.140 0.000 1.284 80 Y HN 0.313 nan 8.280 nan 0.000 0.466 81 V N -0.593 119.268 119.914 -0.088 0.000 3.147 81 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 81 V C -1.516 174.459 176.094 -0.199 0.000 1.209 81 V CA -1.354 60.866 62.300 -0.133 0.000 1.023 81 V CB 2.074 33.822 31.823 -0.126 0.000 1.059 81 V HN 0.764 nan 8.190 nan 0.000 0.435 82 F N 1.418 121.377 119.950 0.015 0.000 2.469 82 F HA 0.818 5.344 4.527 -0.000 0.000 0.332 82 F C 0.303 176.107 175.800 0.007 0.000 1.103 82 F CA -0.730 57.289 58.000 0.031 0.000 0.979 82 F CB 2.200 41.227 39.000 0.044 0.000 1.137 82 F HN 0.627 nan 8.300 nan 0.000 0.463 83 V N 1.078 121.105 119.914 0.189 0.000 2.994 83 V HA 0.570 4.690 4.120 -0.000 0.000 0.318 83 V C 0.798 176.967 176.094 0.125 0.000 1.085 83 V CA -0.974 61.393 62.300 0.111 0.000 0.998 83 V CB 1.899 33.760 31.823 0.062 0.000 1.063 83 V HN 0.815 nan 8.190 nan 0.000 0.447 84 R N 0.618 121.167 120.500 0.081 0.000 2.115 84 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 84 R C 0.947 177.283 176.300 0.060 0.000 1.100 84 R CA 1.302 57.442 56.100 0.068 0.000 0.980 84 R CB 0.109 30.436 30.300 0.046 0.000 0.875 84 R HN 0.831 nan 8.270 nan 0.000 0.445 85 S N 0.243 115.975 115.700 0.054 0.000 2.502 85 S HA 0.191 4.661 4.470 -0.000 0.000 0.304 85 S C 0.518 175.145 174.600 0.045 0.000 1.097 85 S CA -0.964 57.263 58.200 0.045 0.000 1.045 85 S CB 1.760 64.980 63.200 0.033 0.000 1.019 85 S HN 0.198 nan 8.310 nan 0.000 0.481 86 K N 3.037 123.464 120.400 0.044 0.000 2.365 86 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 86 K C 1.370 177.987 176.600 0.029 0.000 1.045 86 K CA 0.775 57.086 56.287 0.040 0.000 0.962 86 K CB -0.124 32.400 32.500 0.040 0.000 0.759 86 K HN 0.418 nan 8.250 nan 0.000 0.469 87 Q N 1.464 121.280 119.800 0.026 0.000 1.994 87 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 87 Q C 2.391 178.402 176.000 0.020 0.000 0.976 87 Q CA 1.941 57.757 55.803 0.021 0.000 0.828 87 Q CB -0.626 28.124 28.738 0.019 0.000 0.894 87 Q HN 0.412 nan 8.270 nan 0.000 0.432 88 A N 0.516 123.349 122.820 0.021 0.000 1.892 88 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 88 A C 2.047 179.642 177.584 0.019 0.000 1.188 88 A CA 1.708 53.756 52.037 0.019 0.000 0.631 88 A CB -0.937 18.075 19.000 0.020 0.000 0.822 88 A HN 0.368 nan 8.150 nan 0.000 0.447 89 L N 0.034 121.270 121.223 0.022 0.000 2.131 89 L HA -0.035 4.304 4.340 -0.000 0.000 0.210 89 L C 2.368 179.247 176.870 0.016 0.000 1.092 89 L CA 2.008 56.860 54.840 0.021 0.000 0.759 89 L CB -0.977 41.097 42.059 0.025 0.000 0.903 89 L HN 0.339 nan 8.230 nan 0.000 0.435 90 G N 0.127 108.937 108.800 0.017 0.000 2.453 90 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.215 90 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.215 90 G C 1.559 176.466 174.900 0.012 0.000 1.201 90 G CA 0.829 45.937 45.100 0.014 0.000 0.784 90 G HN 0.583 nan 8.290 nan 0.000 0.545 91 R N 0.460 120.968 120.500 0.012 0.000 2.237 91 R HA 0.394 4.733 4.340 -0.000 0.000 0.219 91 R C 2.493 178.800 176.300 0.011 0.000 1.080 91 R CA 1.192 57.299 56.100 0.011 0.000 0.995 91 R CB -0.379 29.927 30.300 0.012 0.000 0.875 91 R HN 0.255 nan 8.270 nan 0.000 0.462 92 A N 0.999 123.826 122.820 0.012 0.000 1.930 92 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 92 A C 1.883 179.473 177.584 0.010 0.000 1.175 92 A CA 1.051 53.095 52.037 0.012 0.000 0.627 92 A CB -0.482 18.526 19.000 0.013 0.000 0.815 92 A HN 0.541 nan 8.150 nan 0.000 0.443 93 C N -0.617 118.688 119.300 0.008 0.000 2.573 93 C HA 0.432 4.891 4.460 -0.000 0.000 0.273 93 C C 1.809 176.803 174.990 0.007 0.000 1.346 93 C CA 0.046 59.066 59.018 0.005 0.000 1.702 93 C CB -1.423 26.318 27.740 0.001 0.000 1.751 93 C HN 1.037 nan 8.230 nan 0.000 0.583 94 G N 1.060 109.865 108.800 0.009 0.000 2.221 94 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.265 94 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.265 94 G C -0.144 174.761 174.900 0.008 0.000 1.041 94 G CA 0.403 45.508 45.100 0.009 0.000 0.807 94 G HN 0.430 nan 8.290 nan 0.000 0.502 95 V N 0.518 120.437 119.914 0.008 0.000 2.495 95 V HA 0.482 4.601 4.120 -0.000 0.000 0.298 95 V C 1.358 177.457 176.094 0.008 0.000 1.031 95 V CA 0.275 62.579 62.300 0.007 0.000 0.871 95 V CB 1.836 33.663 31.823 0.007 0.000 0.988 95 V HN 0.504 nan 8.190 nan 0.000 0.432 96 S N 4.053 119.758 115.700 0.008 0.000 2.603 96 S HA 0.150 4.620 4.470 -0.000 0.000 0.229 96 S C 0.724 175.330 174.600 0.009 0.000 0.972 96 S CA 0.123 58.328 58.200 0.008 0.000 0.935 96 S CB -0.167 63.037 63.200 0.007 0.000 0.769 96 S HN 0.612 nan 8.310 nan 0.000 0.536 97 R N 1.432 121.938 120.500 0.009 0.000 2.787 97 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 97 R C -3.176 173.132 176.300 0.013 0.000 0.993 97 R CA -2.570 53.536 56.100 0.011 0.000 0.993 97 R CB -0.101 30.205 30.300 0.010 0.000 1.155 97 R HN 0.031 nan 8.270 nan 0.000 0.486 98 P HA 0.135 nan 4.420 nan 0.000 0.271 98 P C -0.657 176.654 177.300 0.018 0.000 1.218 98 P CA -0.280 62.831 63.100 0.018 0.000 0.780 98 P CB 0.625 32.338 31.700 0.021 0.000 0.901 99 V N 4.547 124.473 119.914 0.020 0.000 2.407 99 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 99 V C 1.460 177.569 176.094 0.024 0.000 1.018 99 V CA -0.244 62.066 62.300 0.017 0.000 0.842 99 V CB 1.386 33.215 31.823 0.010 0.000 0.996 99 V HN 0.642 nan 8.190 nan 0.000 0.426 100 I N 3.302 123.888 120.570 0.027 0.000 2.546 100 I HA 0.176 4.346 4.170 -0.000 0.000 0.255 100 I C 0.853 176.984 176.117 0.023 0.000 1.163 100 I CA 1.221 62.543 61.300 0.038 0.000 1.457 100 I CB 0.444 38.470 38.000 0.044 0.000 1.092 100 I HN 0.778 nan 8.210 nan 0.000 0.434 101 A N -0.823 121.998 122.820 0.002 0.000 2.590 101 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 101 A C -1.044 176.521 177.584 -0.032 0.000 1.050 101 A CA -0.410 51.609 52.037 -0.030 0.000 0.697 101 A CB 0.486 19.453 19.000 -0.055 0.000 1.277 101 A HN 0.324 nan 8.150 nan 0.000 0.411 102 C N -0.408 118.863 119.300 -0.047 0.000 3.291 102 C HA 0.973 5.433 4.460 -0.000 0.000 0.316 102 C C -0.304 174.632 174.990 -0.090 0.000 1.391 102 C CA -0.397 58.587 59.018 -0.056 0.000 1.394 102 C CB 1.201 28.913 27.740 -0.046 0.000 1.744 102 C HN 1.959 nan 8.230 nan 0.000 0.461 103 S N 0.466 116.094 115.700 -0.120 0.000 2.672 103 S HA 0.624 5.093 4.470 -0.000 0.000 0.291 103 S C -1.071 173.373 174.600 -0.261 0.000 1.145 103 S CA -0.276 57.814 58.200 -0.183 0.000 1.013 103 S CB 1.159 64.284 63.200 -0.126 0.000 1.017 103 S HN 1.043 nan 8.310 nan 0.000 0.487 104 V N 5.463 125.083 119.914 -0.491 0.000 2.427 104 V HA 0.257 4.377 4.120 -0.000 0.000 0.268 104 V C 1.154 177.037 176.094 -0.352 0.000 1.046 104 V CA 0.061 62.060 62.300 -0.501 0.000 0.970 104 V CB 0.972 32.268 31.823 -0.880 0.000 1.001 104 V HN 0.986 nan 8.190 nan 0.000 0.476 105 T N 6.116 120.550 114.554 -0.199 0.000 2.748 105 T HA 0.340 4.690 4.350 -0.000 0.000 0.304 105 T C 0.148 174.792 174.700 -0.094 0.000 1.041 105 T CA 0.085 62.112 62.100 -0.121 0.000 1.033 105 T CB 0.307 69.132 68.868 -0.072 0.000 0.995 105 T HN 0.409 nan 8.240 nan 0.000 0.536 106 I N 2.537 123.074 120.570 -0.056 0.000 2.307 106 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 106 I C 0.176 176.285 176.117 -0.013 0.000 1.021 106 I CA -0.244 61.038 61.300 -0.030 0.000 1.224 106 I CB 0.936 38.924 38.000 -0.019 0.000 1.376 106 I HN 0.343 nan 8.210 nan 0.000 0.470 107 K N 6.077 126.477 120.400 -0.001 0.000 2.376 107 K HA 0.316 4.636 4.320 -0.000 0.000 0.257 107 K C -0.495 176.118 176.600 0.022 0.000 0.939 107 K CA -0.625 55.672 56.287 0.016 0.000 0.809 107 K CB 1.439 33.962 32.500 0.039 0.000 1.121 107 K HN 0.437 nan 8.250 nan 0.000 0.425 108 E N 2.018 122.229 120.200 0.019 0.000 2.324 108 E HA 0.143 4.492 4.350 -0.000 0.000 0.271 108 E C 0.515 177.132 176.600 0.028 0.000 1.028 108 E CA 1.161 57.572 56.400 0.019 0.000 0.890 108 E CB 0.503 30.211 29.700 0.014 0.000 1.004 108 E HN 0.878 nan 8.360 nan 0.000 0.431 109 G N 3.110 111.927 108.800 0.030 0.000 2.217 109 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.246 109 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.246 109 G C 0.409 175.344 174.900 0.059 0.000 0.990 109 G CA 0.290 45.412 45.100 0.037 0.000 0.627 109 G HN 0.681 nan 8.290 nan 0.000 0.522 110 S N 0.830 116.571 115.700 0.069 0.000 2.558 110 S HA 0.253 4.723 4.470 -0.000 0.000 0.291 110 S C 1.774 176.415 174.600 0.069 0.000 1.306 110 S CA 1.075 59.339 58.200 0.107 0.000 1.056 110 S CB 0.641 63.881 63.200 0.068 0.000 0.836 110 S HN 0.612 nan 8.310 nan 0.000 0.504 111 Q N 3.280 123.141 119.800 0.101 0.000 2.424 111 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 111 Q C 1.300 177.267 176.000 -0.056 0.000 0.933 111 Q CA 0.180 56.009 55.803 0.043 0.000 0.929 111 Q CB -0.316 28.486 28.738 0.106 0.000 1.037 111 Q HN 0.631 nan 8.270 nan 0.000 0.511 112 L N 1.423 122.551 121.223 -0.159 0.000 2.549 112 L HA -0.056 4.284 4.340 -0.000 0.000 0.229 112 L C 2.141 178.962 176.870 -0.082 0.000 1.158 112 L CA 1.155 55.873 54.840 -0.203 0.000 0.842 112 L CB -0.609 41.259 42.059 -0.318 0.000 0.952 112 L HN 0.026 nan 8.230 nan 0.000 0.452 113 K N -0.240 120.135 120.400 -0.041 0.000 2.020 113 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 113 K C 1.989 178.584 176.600 -0.008 0.000 1.050 113 K CA 1.428 57.709 56.287 -0.011 0.000 0.929 113 K CB -0.247 32.254 32.500 0.000 0.000 0.714 113 K HN 0.413 nan 8.250 nan 0.000 0.443 114 Q N 0.347 120.138 119.800 -0.014 0.000 2.152 114 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 114 Q C 2.075 178.064 176.000 -0.019 0.000 0.985 114 Q CA 1.579 57.373 55.803 -0.014 0.000 0.863 114 Q CB 0.069 28.799 28.738 -0.013 0.000 0.904 114 Q HN 0.502 nan 8.270 nan 0.000 0.422 115 Q N -0.330 119.453 119.800 -0.027 0.000 2.096 115 Q HA -0.061 4.278 4.340 -0.000 0.000 0.197 115 Q C 2.178 178.175 176.000 -0.006 0.000 0.964 115 Q CA 0.755 56.541 55.803 -0.028 0.000 0.838 115 Q CB -0.098 28.614 28.738 -0.044 0.000 0.906 115 Q HN 0.390 nan 8.270 nan 0.000 0.444 116 I N 1.365 121.954 120.570 0.031 0.000 2.286 116 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 116 I C 2.439 178.590 176.117 0.056 0.000 1.115 116 I CA 1.319 62.695 61.300 0.127 0.000 1.392 116 I CB -0.209 37.870 38.000 0.132 0.000 1.065 116 I HN 0.261 nan 8.210 nan 0.000 0.418 117 Q N -0.151 119.657 119.800 0.013 0.000 2.167 117 Q HA -0.127 4.212 4.340 -0.000 0.000 0.202 117 Q C 2.384 178.353 176.000 -0.052 0.000 0.970 117 Q CA 1.434 57.229 55.803 -0.013 0.000 0.855 117 Q CB -0.051 28.682 28.738 -0.008 0.000 0.911 117 Q HN 0.422 nan 8.270 nan 0.000 0.438 118 S N 0.492 116.158 115.700 -0.058 0.000 2.402 118 S HA -0.074 4.395 4.470 -0.000 0.000 0.229 118 S C 1.818 176.339 174.600 -0.131 0.000 1.021 118 S CA 0.610 58.764 58.200 -0.076 0.000 0.974 118 S CB 0.051 63.216 63.200 -0.058 0.000 0.800 118 S HN 0.242 nan 8.310 nan 0.000 0.484 119 I N 2.068 122.520 120.570 -0.197 0.000 2.235 119 I HA -0.090 4.080 4.170 -0.000 0.000 0.241 119 I C 2.442 178.339 176.117 -0.366 0.000 1.085 119 I CA 1.204 62.295 61.300 -0.348 0.000 1.378 119 I CB -1.566 36.059 38.000 -0.624 0.000 1.076 119 I HN 0.335 nan 8.210 nan 0.000 0.415 120 Q N 0.282 119.880 119.800 -0.336 0.000 2.062 120 Q HA -0.290 4.049 4.340 -0.000 0.000 0.209 120 Q C 2.193 178.094 176.000 -0.164 0.000 0.996 120 Q CA 1.968 57.633 55.803 -0.230 0.000 0.859 120 Q CB -0.317 28.363 28.738 -0.098 0.000 0.920 120 Q HN 0.591 nan 8.270 nan 0.000 0.415 121 Q N -0.148 119.577 119.800 -0.124 0.000 2.084 121 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 121 Q C 2.327 178.264 176.000 -0.104 0.000 0.978 121 Q CA 1.316 57.064 55.803 -0.092 0.000 0.844 121 Q CB -0.070 28.628 28.738 -0.066 0.000 0.898 121 Q HN 0.202 nan 8.270 nan 0.000 0.426 122 S N 0.550 116.173 115.700 -0.128 0.000 2.370 122 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 122 S C 1.881 176.396 174.600 -0.142 0.000 1.033 122 S CA 0.860 58.987 58.200 -0.121 0.000 1.011 122 S CB -0.160 62.956 63.200 -0.140 0.000 0.852 122 S HN 0.301 nan 8.310 nan 0.000 0.457 123 I N 0.851 121.306 120.570 -0.192 0.000 2.286 123 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 123 I C 2.514 178.523 176.117 -0.181 0.000 1.115 123 I CA 1.218 62.387 61.300 -0.218 0.000 1.392 123 I CB -0.489 37.348 38.000 -0.272 0.000 1.065 123 I HN 0.294 nan 8.210 nan 0.000 0.418 124 E N 1.213 121.329 120.200 -0.140 0.000 2.023 124 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 124 E C 2.262 178.812 176.600 -0.083 0.000 1.003 124 E CA 1.413 57.751 56.400 -0.102 0.000 0.809 124 E CB -0.085 29.571 29.700 -0.073 0.000 0.755 124 E HN 0.216 nan 8.360 nan 0.000 0.449 125 R N -0.097 120.361 120.500 -0.071 0.000 2.204 125 R HA -0.197 4.142 4.340 -0.000 0.000 0.253 125 R C 2.335 178.606 176.300 -0.048 0.000 1.172 125 R CA 1.117 57.188 56.100 -0.049 0.000 0.994 125 R CB -0.431 29.842 30.300 -0.044 0.000 0.874 125 R HN 0.270 nan 8.270 nan 0.000 0.462 126 L N 0.358 121.531 121.223 -0.083 0.000 2.291 126 L HA -0.101 4.238 4.340 -0.000 0.000 0.214 126 L C 1.750 178.582 176.870 -0.062 0.000 1.120 126 L CA 0.730 55.516 54.840 -0.091 0.000 0.799 126 L CB 0.009 41.964 42.059 -0.173 0.000 0.925 126 L HN 0.218 nan 8.230 nan 0.000 0.446 127 L N -1.382 119.806 121.223 -0.060 0.000 2.591 127 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 127 L C 1.396 178.300 176.870 0.057 0.000 1.133 127 L CA -0.435 54.412 54.840 0.011 0.000 0.880 127 L CB -0.302 41.738 42.059 -0.032 0.000 1.033 127 L HN 0.011 nan 8.230 nan 0.000 0.450 128 V N 0.000 119.932 119.914 0.031 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.317 62.300 0.028 0.000 1.235 128 V CB 0.000 31.840 31.823 0.028 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556