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 1zvp_1_C DATA FIRST_RESID 0 DATA SEQUENCE GMSGIKSLEL LLQSMSPELM AGDYVFCTVN GALSDYLSLE PIATFREPEG DATA SEQUENCE LTLVLEAEKA QQAGLESSAL FSLITLTVXX SLEAVGLTAA FATKLAEHGI DATA SEQUENCE SANVIAGYYH DHIFVQKEKA QQALQALGEF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.897 174.900 -0.006 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 1 M N 1.917 121.513 119.600 -0.005 0.000 2.504 1 M HA 0.328 4.807 4.480 -0.000 0.000 0.370 1 M C 1.563 177.859 176.300 -0.006 0.000 1.110 1 M CA 0.164 55.461 55.300 -0.005 0.000 0.938 1 M CB 0.714 33.312 32.600 -0.004 0.000 1.460 1 M HN 0.143 nan 8.290 nan 0.000 0.535 2 S N 0.672 116.368 115.700 -0.008 0.000 2.402 2 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 2 S C 1.978 176.571 174.600 -0.012 0.000 1.021 2 S CA 1.554 59.748 58.200 -0.010 0.000 0.974 2 S CB -0.214 62.979 63.200 -0.011 0.000 0.800 2 S HN 0.689 nan 8.310 nan 0.000 0.484 3 G N 2.431 111.224 108.800 -0.012 0.000 2.421 3 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 3 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 3 G C 1.254 176.147 174.900 -0.012 0.000 1.171 3 G CA 0.690 45.782 45.100 -0.014 0.000 0.775 3 G HN 0.407 nan 8.290 nan 0.000 0.543 4 I N 0.526 121.090 120.570 -0.009 0.000 2.315 4 I HA -0.038 4.132 4.170 -0.000 0.000 0.248 4 I C 2.581 178.694 176.117 -0.006 0.000 1.117 4 I CA 1.039 62.334 61.300 -0.007 0.000 1.404 4 I CB -0.815 37.182 38.000 -0.005 0.000 1.071 4 I HN 0.044 nan 8.210 nan 0.000 0.419 5 K N 1.138 121.534 120.400 -0.006 0.000 2.063 5 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 5 K C 2.380 178.976 176.600 -0.007 0.000 1.048 5 K CA 1.307 57.591 56.287 -0.005 0.000 0.928 5 K CB -0.484 32.012 32.500 -0.005 0.000 0.713 5 K HN 0.116 nan 8.250 nan 0.000 0.442 6 S N 0.460 116.153 115.700 -0.012 0.000 2.387 6 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 6 S C 1.663 176.254 174.600 -0.015 0.000 1.026 6 S CA 0.864 59.054 58.200 -0.016 0.000 0.972 6 S CB -0.232 62.954 63.200 -0.023 0.000 0.814 6 S HN 0.256 nan 8.310 nan 0.000 0.477 7 L N 2.167 123.382 121.223 -0.013 0.000 2.046 7 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 7 L C 1.896 178.763 176.870 -0.006 0.000 1.077 7 L CA 1.843 56.676 54.840 -0.012 0.000 0.747 7 L CB -0.588 41.464 42.059 -0.011 0.000 0.896 7 L HN 0.211 nan 8.230 nan 0.000 0.432 8 E N -0.790 119.408 120.200 -0.003 0.000 2.204 8 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 8 E C 2.028 178.631 176.600 0.006 0.000 0.989 8 E CA 1.080 57.482 56.400 0.002 0.000 0.824 8 E CB -0.183 29.519 29.700 0.004 0.000 0.756 8 E HN 0.389 nan 8.360 nan 0.000 0.477 9 L N 0.607 121.833 121.223 0.005 0.000 2.072 9 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 9 L C 2.022 178.901 176.870 0.014 0.000 1.079 9 L CA 1.154 56.001 54.840 0.011 0.000 0.752 9 L CB -0.436 41.627 42.059 0.007 0.000 0.906 9 L HN 0.144 nan 8.230 nan 0.000 0.436 10 L N -0.548 120.677 121.223 0.004 0.000 2.079 10 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 10 L C 2.087 178.960 176.870 0.006 0.000 1.081 10 L CA 1.771 56.613 54.840 0.004 0.000 0.752 10 L CB -0.600 41.455 42.059 -0.008 0.000 0.896 10 L HN 0.272 nan 8.230 nan 0.000 0.433 11 L N -0.525 120.698 121.223 -0.000 0.000 2.622 11 L HA -0.032 4.308 4.340 -0.000 0.000 0.233 11 L C 0.640 177.506 176.870 -0.007 0.000 1.156 11 L CA -0.158 54.677 54.840 -0.009 0.000 0.866 11 L CB -0.596 41.457 42.059 -0.010 0.000 0.980 11 L HN 0.301 nan 8.230 nan 0.000 0.448 12 Q N 0.192 119.998 119.800 0.011 0.000 2.227 12 Q HA 0.208 4.547 4.340 -0.000 0.000 0.245 12 Q C 0.065 176.078 176.000 0.022 0.000 0.926 12 Q CA -0.105 55.712 55.803 0.023 0.000 0.895 12 Q CB 1.612 30.370 28.738 0.034 0.000 1.230 12 Q HN -0.032 nan 8.270 nan 0.000 0.450 13 S N 1.285 117.003 115.700 0.030 0.000 2.562 13 S HA 0.104 4.574 4.470 -0.000 0.000 0.281 13 S C 1.012 175.634 174.600 0.036 0.000 1.333 13 S CA -0.372 57.846 58.200 0.031 0.000 1.052 13 S CB 0.279 63.511 63.200 0.053 0.000 0.884 13 S HN 0.486 nan 8.310 nan 0.000 0.506 14 M N 2.719 122.338 119.600 0.032 0.000 2.561 14 M HA 0.123 4.603 4.480 -0.000 0.000 0.238 14 M C 0.767 177.060 176.300 -0.012 0.000 1.131 14 M CA 0.280 55.595 55.300 0.025 0.000 1.046 14 M CB -1.452 31.170 32.600 0.036 0.000 1.532 14 M HN 0.741 nan 8.290 nan 0.000 0.497 15 S N 1.552 117.249 115.700 -0.004 0.000 3.484 15 S HA -0.066 4.403 4.470 -0.000 0.000 0.384 15 S C -2.252 172.313 174.600 -0.058 0.000 0.932 15 S CA -0.089 58.099 58.200 -0.019 0.000 1.293 15 S CB -1.439 61.751 63.200 -0.016 0.000 0.919 15 S HN 0.364 nan 8.310 nan 0.000 0.540 16 P HA 0.279 nan 4.420 nan 0.000 0.272 16 P C -0.240 177.014 177.300 -0.077 0.000 1.223 16 P CA -0.064 62.986 63.100 -0.084 0.000 0.784 16 P CB 0.542 32.202 31.700 -0.066 0.000 0.923 17 E N 1.274 121.417 120.200 -0.094 0.000 2.292 17 E HA 0.485 4.834 4.350 -0.000 0.000 0.272 17 E C -1.375 175.185 176.600 -0.066 0.000 0.881 17 E CA -1.261 55.096 56.400 -0.072 0.000 0.754 17 E CB 1.414 31.066 29.700 -0.080 0.000 1.201 17 E HN 0.128 nan 8.360 nan 0.000 0.425 18 L N 3.754 124.953 121.223 -0.040 0.000 2.260 18 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 18 L C -0.679 176.185 176.870 -0.009 0.000 1.057 18 L CA -0.354 54.471 54.840 -0.025 0.000 0.811 18 L CB 0.885 42.940 42.059 -0.006 0.000 1.184 18 L HN 0.655 nan 8.230 nan 0.000 0.429 19 M N 3.850 123.446 119.600 -0.006 0.000 2.291 19 M HA 0.448 4.928 4.480 -0.000 0.000 0.324 19 M C 0.497 176.847 176.300 0.082 0.000 1.148 19 M CA -0.473 54.844 55.300 0.028 0.000 1.104 19 M CB 0.529 33.137 32.600 0.013 0.000 1.483 19 M HN 0.682 nan 8.290 nan 0.000 0.467 20 A N 0.838 123.712 122.820 0.090 0.000 2.445 20 A HA 0.582 4.901 4.320 -0.000 0.000 0.242 20 A C 0.716 178.398 177.584 0.165 0.000 1.075 20 A CA 0.543 52.638 52.037 0.096 0.000 0.777 20 A CB -0.455 18.583 19.000 0.064 0.000 1.013 20 A HN 1.275 nan 8.150 nan 0.000 0.493 21 G N 1.487 110.341 108.800 0.090 0.000 2.674 21 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 21 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 21 G C -1.338 173.544 174.900 -0.030 0.000 1.195 21 G CA -0.468 44.605 45.100 -0.044 0.000 0.776 21 G HN 0.858 nan 8.290 nan 0.000 0.654 22 D N 0.488 120.782 120.400 -0.177 0.000 2.193 22 D HA 0.616 5.255 4.640 -0.000 0.000 0.244 22 D C -0.268 175.907 176.300 -0.209 0.000 1.064 22 D CA 0.312 54.288 54.000 -0.039 0.000 0.845 22 D CB 0.954 41.748 40.800 -0.009 0.000 1.148 22 D HN 0.362 nan 8.370 nan 0.000 0.464 23 Y N -0.061 120.401 120.300 0.271 0.000 2.468 23 Y HA 0.515 5.065 4.550 -0.000 0.000 0.342 23 Y C 0.305 176.417 175.900 0.354 0.000 1.021 23 Y CA -1.123 57.145 58.100 0.279 0.000 1.079 23 Y CB 1.923 40.616 38.460 0.388 0.000 1.226 23 Y HN 0.148 nan 8.280 nan 0.000 0.460 24 V N -0.837 119.291 119.914 0.357 0.000 2.876 24 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 24 V C -1.223 175.008 176.094 0.229 0.000 1.085 24 V CA -1.368 61.163 62.300 0.384 0.000 0.945 24 V CB 1.900 33.850 31.823 0.212 0.000 1.017 24 V HN 0.610 nan 8.190 nan 0.000 0.428 25 F N 1.661 121.662 119.950 0.085 0.000 2.408 25 F HA 0.735 5.262 4.527 -0.000 0.000 0.344 25 F C 0.421 176.215 175.800 -0.010 0.000 1.112 25 F CA -0.196 57.773 58.000 -0.052 0.000 1.096 25 F CB 1.492 40.414 39.000 -0.130 0.000 1.129 25 F HN 0.669 nan 8.300 nan 0.000 0.486 26 C N 1.408 120.745 119.300 0.061 0.000 2.802 26 C HA 0.687 5.147 4.460 -0.000 0.000 0.307 26 C C 0.030 175.014 174.990 -0.010 0.000 1.222 26 C CA -0.855 58.177 59.018 0.023 0.000 1.580 26 C CB 1.840 29.559 27.740 -0.035 0.000 2.119 26 C HN 0.796 nan 8.230 nan 0.000 0.479 27 T N 1.283 115.830 114.554 -0.011 0.000 2.856 27 T HA 0.800 5.149 4.350 -0.000 0.000 0.283 27 T C -0.746 173.915 174.700 -0.066 0.000 1.008 27 T CA -0.267 61.814 62.100 -0.032 0.000 0.997 27 T CB 0.926 69.796 68.868 0.004 0.000 0.992 27 T HN 1.171 nan 8.240 nan 0.000 0.454 28 V N 2.203 122.051 119.914 -0.110 0.000 3.159 28 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 28 V C -0.894 175.173 176.094 -0.045 0.000 1.190 28 V CA -1.265 60.961 62.300 -0.124 0.000 1.037 28 V CB 2.101 33.680 31.823 -0.407 0.000 1.060 28 V HN 0.779 nan 8.190 nan 0.000 0.437 29 N N 0.567 119.292 118.700 0.042 0.000 2.466 29 N HA 0.901 5.641 4.740 -0.000 0.000 0.294 29 N C 0.128 175.748 175.510 0.183 0.000 1.129 29 N CA 1.040 54.139 53.050 0.083 0.000 0.931 29 N CB 1.627 40.156 38.487 0.071 0.000 1.193 29 N HN 1.669 nan 8.380 nan 0.000 0.500 30 G N -0.772 108.119 108.800 0.152 0.000 2.479 30 G HA2 0.356 4.316 3.960 -0.000 0.000 0.686 30 G HA3 0.356 4.316 3.960 -0.000 0.000 0.686 30 G C -1.097 173.915 174.900 0.186 0.000 1.295 30 G CA -0.468 44.745 45.100 0.188 0.000 0.922 30 G HN 0.690 nan 8.290 nan 0.000 0.582 31 A N -0.599 122.305 122.820 0.141 0.000 2.304 31 A HA 0.708 5.028 4.320 -0.000 0.000 0.271 31 A C 1.637 179.331 177.584 0.183 0.000 1.091 31 A CA 0.537 52.639 52.037 0.108 0.000 0.812 31 A CB 0.921 19.951 19.000 0.050 0.000 1.056 31 A HN 2.114 nan 8.150 nan 0.000 0.489 32 L N 2.172 123.471 121.223 0.127 0.000 2.127 32 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 32 L C 2.540 179.488 176.870 0.131 0.000 1.089 32 L CA 2.993 57.918 54.840 0.143 0.000 0.757 32 L CB -0.895 41.197 42.059 0.055 0.000 0.899 32 L HN 0.837 nan 8.230 nan 0.000 0.434 33 S N -1.752 113.985 115.700 0.062 0.000 2.419 33 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 33 S C 1.587 176.169 174.600 -0.031 0.000 1.019 33 S CA 1.184 59.393 58.200 0.016 0.000 0.982 33 S CB -0.742 62.457 63.200 -0.002 0.000 0.789 33 S HN 0.537 nan 8.310 nan 0.000 0.490 34 D N 0.237 120.589 120.400 -0.081 0.000 2.348 34 D HA 0.026 4.666 4.640 -0.000 0.000 0.216 34 D C 0.389 176.375 176.300 -0.523 0.000 0.970 34 D CA 0.863 54.663 54.000 -0.332 0.000 0.889 34 D CB -0.116 40.388 40.800 -0.494 0.000 0.912 34 D HN 0.622 nan 8.370 nan 0.000 0.524 35 Y N -0.345 119.952 120.300 -0.005 0.000 2.588 35 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 35 Y C 1.921 177.817 175.900 -0.006 0.000 1.157 35 Y CA -0.269 57.827 58.100 -0.005 0.000 1.215 35 Y CB 0.066 38.522 38.460 -0.006 0.000 1.245 35 Y HN -0.175 nan 8.280 nan 0.000 0.534 36 L N -0.128 121.144 121.223 0.083 0.000 2.043 36 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 36 L C 2.479 179.374 176.870 0.041 0.000 1.075 36 L CA 2.028 56.899 54.840 0.051 0.000 0.752 36 L CB -0.702 41.370 42.059 0.021 0.000 0.891 36 L HN 0.333 nan 8.230 nan 0.000 0.432 37 S N 0.123 115.838 115.700 0.025 0.000 2.400 37 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 37 S C 1.816 176.437 174.600 0.034 0.000 1.025 37 S CA 1.036 59.246 58.200 0.018 0.000 0.993 37 S CB -0.744 62.455 63.200 -0.002 0.000 0.808 37 S HN 0.431 nan 8.310 nan 0.000 0.478 38 L N 0.818 122.078 121.223 0.062 0.000 2.551 38 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 38 L C 0.336 177.237 176.870 0.052 0.000 1.153 38 L CA 0.350 55.230 54.840 0.066 0.000 0.851 38 L CB -1.086 41.038 42.059 0.109 0.000 0.959 38 L HN 0.277 nan 8.230 nan 0.000 0.451 39 E N -0.276 119.953 120.200 0.049 0.000 2.197 39 E HA -0.173 4.177 4.350 -0.000 0.000 0.184 39 E C -2.070 174.557 176.600 0.046 0.000 1.439 39 E CA -0.379 56.047 56.400 0.042 0.000 0.688 39 E CB -1.156 28.566 29.700 0.037 0.000 1.090 39 E HN 0.355 nan 8.360 nan 0.000 0.341 40 P HA -0.056 nan 4.420 nan 0.000 0.265 40 P C 0.646 177.959 177.300 0.023 0.000 1.193 40 P CA 0.327 63.438 63.100 0.018 0.000 0.765 40 P CB 0.812 32.502 31.700 -0.016 0.000 0.823 41 I N 1.290 121.886 120.570 0.043 0.000 2.439 41 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 41 I C 0.746 176.840 176.117 -0.039 0.000 1.139 41 I CA 0.982 62.298 61.300 0.027 0.000 1.438 41 I CB 0.073 38.117 38.000 0.073 0.000 1.085 41 I HN 0.432 nan 8.210 nan 0.000 0.427 42 A N -0.998 121.769 122.820 -0.089 0.000 2.566 42 A HA 0.753 5.073 4.320 -0.000 0.000 0.292 42 A C -0.673 176.847 177.584 -0.106 0.000 1.112 42 A CA -0.347 51.629 52.037 -0.101 0.000 0.707 42 A CB 1.715 20.618 19.000 -0.162 0.000 1.302 42 A HN 0.030 nan 8.150 nan 0.000 0.409 43 T N 0.505 115.031 114.554 -0.047 0.000 3.105 43 T HA 0.567 4.917 4.350 -0.000 0.000 0.321 43 T C -2.022 172.712 174.700 0.057 0.000 1.135 43 T CA -0.084 62.001 62.100 -0.026 0.000 1.053 43 T CB 0.647 69.493 68.868 -0.038 0.000 1.133 43 T HN 0.698 nan 8.240 nan 0.000 0.463 44 F N 3.048 122.959 119.950 -0.065 0.000 2.617 44 F HA 0.501 5.028 4.527 -0.000 0.000 0.325 44 F C -0.007 175.776 175.800 -0.028 0.000 1.179 44 F CA -0.880 57.101 58.000 -0.032 0.000 0.965 44 F CB 1.345 40.336 39.000 -0.015 0.000 1.232 44 F HN 0.340 nan 8.300 nan 0.000 0.461 45 R N 5.880 126.266 120.500 -0.191 0.000 2.429 45 R HA 0.162 4.502 4.340 -0.000 0.000 0.302 45 R C -0.453 175.937 176.300 0.150 0.000 1.268 45 R CA 0.031 56.107 56.100 -0.039 0.000 1.090 45 R CB 0.145 30.371 30.300 -0.124 0.000 1.102 45 R HN 0.731 nan 8.270 nan 0.000 0.522 46 E N 4.121 124.498 120.200 0.296 0.000 2.349 46 E HA 0.075 4.425 4.350 -0.000 0.000 0.265 46 E C -1.737 174.942 176.600 0.131 0.000 1.064 46 E CA -1.932 54.629 56.400 0.269 0.000 0.886 46 E CB 0.972 30.778 29.700 0.176 0.000 1.036 46 E HN 0.374 nan 8.360 nan 0.000 0.413 47 P HA -0.167 nan 4.420 nan 0.000 0.219 47 P C 0.322 177.651 177.300 0.048 0.000 1.146 47 P CA 1.210 64.348 63.100 0.063 0.000 0.808 47 P CB 0.253 31.986 31.700 0.055 0.000 0.779 48 E N -1.034 119.195 120.200 0.049 0.000 2.427 48 E HA 0.289 4.639 4.350 -0.000 0.000 0.196 48 E C 1.112 177.733 176.600 0.034 0.000 1.028 48 E CA 0.579 57.001 56.400 0.036 0.000 0.864 48 E CB -0.307 29.410 29.700 0.029 0.000 0.813 48 E HN 0.212 nan 8.360 nan 0.000 0.514 49 G N -0.544 108.282 108.800 0.043 0.000 2.351 49 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.353 49 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.353 49 G C -1.531 173.388 174.900 0.033 0.000 1.358 49 G CA -1.063 44.055 45.100 0.030 0.000 0.995 49 G HN 0.062 nan 8.290 nan 0.000 0.611 50 L N 1.320 122.542 121.223 -0.002 0.000 2.418 50 L HA 0.389 4.729 4.340 -0.000 0.000 0.274 50 L C 0.672 177.516 176.870 -0.044 0.000 1.135 50 L CA -0.100 54.726 54.840 -0.024 0.000 0.870 50 L CB 0.497 42.507 42.059 -0.082 0.000 1.154 50 L HN 0.649 nan 8.230 nan 0.000 0.462 51 T N 6.444 121.010 114.554 0.020 0.000 2.832 51 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 51 T C -0.008 174.640 174.700 -0.087 0.000 0.968 51 T CA -0.199 61.899 62.100 -0.004 0.000 1.107 51 T CB 0.618 69.532 68.868 0.076 0.000 0.916 51 T HN 0.377 nan 8.240 nan 0.000 0.517 52 L N 3.515 124.644 121.223 -0.157 0.000 2.362 52 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 52 L C -0.610 176.082 176.870 -0.297 0.000 0.998 52 L CA -1.159 53.562 54.840 -0.198 0.000 0.820 52 L CB 1.986 43.924 42.059 -0.202 0.000 1.270 52 L HN 0.331 nan 8.230 nan 0.000 0.415 53 V N 5.095 124.783 119.914 -0.375 0.000 2.347 53 V HA 0.515 4.635 4.120 -0.000 0.000 0.280 53 V C -0.008 175.983 176.094 -0.173 0.000 1.021 53 V CA -0.305 61.668 62.300 -0.546 0.000 0.847 53 V CB 1.494 32.728 31.823 -0.983 0.000 0.990 53 V HN 0.522 nan 8.190 nan 0.000 0.444 54 L N 3.007 124.205 121.223 -0.043 0.000 2.327 54 L HA 0.609 4.949 4.340 -0.000 0.000 0.258 54 L C 0.219 177.131 176.870 0.070 0.000 1.024 54 L CA -0.888 53.984 54.840 0.053 0.000 0.825 54 L CB 1.968 44.029 42.059 0.003 0.000 1.386 54 L HN 0.477 nan 8.230 nan 0.000 0.417 55 E N 0.136 120.296 120.200 -0.066 0.000 2.408 55 E HA 0.104 4.454 4.350 -0.000 0.000 0.259 55 E C 0.548 177.083 176.600 -0.109 0.000 1.110 55 E CA 0.300 56.544 56.400 -0.260 0.000 0.929 55 E CB 1.075 30.627 29.700 -0.246 0.000 0.971 55 E HN 0.716 nan 8.360 nan 0.000 0.438 56 A N 2.842 125.596 122.820 -0.109 0.000 1.877 56 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 56 A C 1.832 179.403 177.584 -0.023 0.000 1.186 56 A CA 1.592 53.610 52.037 -0.032 0.000 0.620 56 A CB -0.378 18.608 19.000 -0.023 0.000 0.822 56 A HN 0.709 nan 8.150 nan 0.000 0.443 57 E N -0.551 119.626 120.200 -0.037 0.000 2.106 57 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 57 E C 2.060 178.654 176.600 -0.011 0.000 0.984 57 E CA 1.238 57.626 56.400 -0.021 0.000 0.806 57 E CB -0.113 29.572 29.700 -0.025 0.000 0.750 57 E HN 0.541 nan 8.360 nan 0.000 0.458 58 K N 0.663 121.053 120.400 -0.017 0.000 2.097 58 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 58 K C 1.984 178.594 176.600 0.016 0.000 1.050 58 K CA 1.129 57.416 56.287 0.000 0.000 0.938 58 K CB -0.054 32.446 32.500 -0.000 0.000 0.718 58 K HN 0.061 nan 8.250 nan 0.000 0.442 59 A N 0.857 123.685 122.820 0.013 0.000 1.872 59 A HA -0.201 4.118 4.320 -0.000 0.000 0.214 59 A C 2.165 179.766 177.584 0.027 0.000 1.187 59 A CA 1.380 53.432 52.037 0.026 0.000 0.614 59 A CB -0.533 18.483 19.000 0.026 0.000 0.826 59 A HN 0.315 nan 8.150 nan 0.000 0.442 60 Q N 0.112 119.923 119.800 0.019 0.000 2.020 60 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 60 Q C 1.616 177.626 176.000 0.017 0.000 0.982 60 Q CA 1.823 57.637 55.803 0.018 0.000 0.838 60 Q CB -0.373 28.372 28.738 0.011 0.000 0.899 60 Q HN 0.745 nan 8.270 nan 0.000 0.423 61 Q N -0.195 119.613 119.800 0.014 0.000 2.600 61 Q HA 0.165 4.505 4.340 -0.000 0.000 0.276 61 Q C -0.433 175.579 176.000 0.020 0.000 1.006 61 Q CA 0.580 56.391 55.803 0.013 0.000 0.942 61 Q CB -0.043 28.700 28.738 0.007 0.000 1.383 61 Q HN 0.398 nan 8.270 nan 0.000 0.414 62 A N -0.624 122.212 122.820 0.028 0.000 2.654 62 A HA 0.403 4.723 4.320 -0.000 0.000 0.203 62 A C 0.960 178.571 177.584 0.045 0.000 1.306 62 A CA 0.315 52.376 52.037 0.040 0.000 1.041 62 A CB 0.023 19.057 19.000 0.057 0.000 1.217 62 A HN 0.726 nan 8.150 nan 0.000 0.510 63 G N -0.232 108.590 108.800 0.035 0.000 2.198 63 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.257 63 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.257 63 G C -0.183 174.741 174.900 0.040 0.000 1.042 63 G CA 0.512 45.632 45.100 0.034 0.000 0.791 63 G HN 0.617 nan 8.290 nan 0.000 0.502 64 L N 0.578 121.826 121.223 0.042 0.000 2.399 64 L HA 0.443 4.783 4.340 -0.000 0.000 0.265 64 L C 0.906 177.797 176.870 0.035 0.000 1.089 64 L CA -1.063 53.802 54.840 0.041 0.000 0.802 64 L CB 0.778 42.861 42.059 0.040 0.000 1.180 64 L HN 0.234 nan 8.230 nan 0.000 0.454 65 E N 1.013 121.234 120.200 0.034 0.000 2.491 65 E HA 0.001 4.350 4.350 -0.000 0.000 0.250 65 E C -0.162 176.464 176.600 0.042 0.000 1.061 65 E CA 0.000 56.421 56.400 0.035 0.000 0.942 65 E CB -0.115 29.606 29.700 0.035 0.000 0.957 65 E HN 0.493 nan 8.360 nan 0.000 0.480 66 S N 2.113 117.836 115.700 0.037 0.000 2.465 66 S HA 0.079 4.548 4.470 -0.000 0.000 0.307 66 S C 0.518 175.149 174.600 0.051 0.000 1.187 66 S CA -0.635 57.590 58.200 0.042 0.000 1.141 66 S CB 0.728 63.945 63.200 0.028 0.000 1.108 66 S HN 0.445 nan 8.310 nan 0.000 0.525 67 S N 3.334 119.085 115.700 0.084 0.000 2.617 67 S HA 0.557 5.027 4.470 -0.000 0.000 0.259 67 S C 0.661 175.296 174.600 0.058 0.000 1.301 67 S CA -0.276 57.989 58.200 0.109 0.000 0.984 67 S CB 0.186 63.517 63.200 0.220 0.000 0.954 67 S HN 1.269 nan 8.310 nan 0.000 0.572 68 A N 1.662 124.482 122.820 0.001 0.000 2.498 68 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 68 A C 0.244 177.690 177.584 -0.231 0.000 1.068 68 A CA -0.354 51.590 52.037 -0.155 0.000 0.766 68 A CB -0.447 18.383 19.000 -0.283 0.000 1.003 68 A HN 0.838 nan 8.150 nan 0.000 0.497 69 L N 1.896 123.001 121.223 -0.197 0.000 2.410 69 L HA 0.263 4.603 4.340 -0.000 0.000 0.273 69 L C -0.763 175.969 176.870 -0.230 0.000 1.152 69 L CA 0.196 54.981 54.840 -0.091 0.000 0.855 69 L CB 0.046 42.091 42.059 -0.024 0.000 1.129 69 L HN 0.602 nan 8.230 nan 0.000 0.463 70 F N 0.729 120.827 119.950 0.245 0.000 2.492 70 F HA 0.372 4.899 4.527 -0.000 0.000 0.327 70 F C 0.639 176.655 175.800 0.360 0.000 1.079 70 F CA -0.352 57.844 58.000 0.328 0.000 0.967 70 F CB 1.959 41.263 39.000 0.506 0.000 1.169 70 F HN 0.335 nan 8.300 nan 0.000 0.472 71 S N 2.329 118.301 115.700 0.454 0.000 2.617 71 S HA 0.592 5.062 4.470 -0.000 0.000 0.283 71 S C -1.187 173.529 174.600 0.194 0.000 1.189 71 S CA -0.528 57.861 58.200 0.314 0.000 1.036 71 S CB 1.477 64.779 63.200 0.170 0.000 1.014 71 S HN 0.456 nan 8.310 nan 0.000 0.522 72 L N 3.615 124.853 121.223 0.025 0.000 2.287 72 L HA 0.643 4.982 4.340 -0.000 0.000 0.287 72 L C -1.298 175.434 176.870 -0.229 0.000 1.022 72 L CA -0.072 54.539 54.840 -0.382 0.000 0.814 72 L CB 0.405 42.102 42.059 -0.604 0.000 1.217 72 L HN 0.585 nan 8.230 nan 0.000 0.420 73 I N 4.315 124.724 120.570 -0.268 0.000 2.436 73 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 73 I C -0.254 175.740 176.117 -0.206 0.000 1.010 73 I CA -0.359 60.836 61.300 -0.175 0.000 1.098 73 I CB 2.112 40.035 38.000 -0.127 0.000 1.266 73 I HN 0.548 nan 8.210 nan 0.000 0.434 74 T N 6.524 120.979 114.554 -0.164 0.000 2.859 74 T HA 0.498 4.848 4.350 -0.000 0.000 0.281 74 T C -0.436 174.108 174.700 -0.260 0.000 1.005 74 T CA -0.504 61.475 62.100 -0.202 0.000 1.025 74 T CB 1.342 70.148 68.868 -0.104 0.000 0.977 74 T HN 0.076 nan 8.240 nan 0.000 0.458 75 L N 3.510 124.539 121.223 -0.322 0.000 2.264 75 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 75 L C 1.800 178.504 176.870 -0.277 0.000 1.044 75 L CA 0.083 54.767 54.840 -0.259 0.000 0.807 75 L CB 1.005 42.903 42.059 -0.268 0.000 1.192 75 L HN 0.931 nan 8.230 nan 0.000 0.425 76 T N -0.227 114.183 114.554 -0.239 0.000 3.100 76 T HA 0.088 4.438 4.350 -0.000 0.000 0.253 76 T C 0.879 175.553 174.700 -0.043 0.000 1.118 76 T CA 0.288 62.222 62.100 -0.276 0.000 1.058 76 T CB -0.355 68.386 68.868 -0.211 0.000 0.953 76 T HN 0.253 nan 8.240 nan 0.000 0.515 81 L N 3.444 124.558 121.223 -0.182 0.000 2.395 81 L HA 0.329 4.669 4.340 -0.000 0.000 0.218 81 L C 1.475 178.293 176.870 -0.087 0.000 1.130 81 L CA 1.729 56.478 54.840 -0.151 0.000 0.826 81 L CB -0.691 41.230 42.059 -0.230 0.000 0.941 81 L HN 0.739 nan 8.230 nan 0.000 0.451 82 E N -1.214 118.939 120.200 -0.078 0.000 2.538 82 E HA 0.304 4.654 4.350 -0.000 0.000 0.207 82 E C 0.467 177.047 176.600 -0.033 0.000 1.002 82 E CA 0.068 56.439 56.400 -0.049 0.000 0.952 82 E CB 0.404 30.076 29.700 -0.047 0.000 1.031 82 E HN 0.206 nan 8.360 nan 0.000 0.476 83 A N 1.445 124.247 122.820 -0.030 0.000 2.582 83 A HA 0.331 4.651 4.320 -0.000 0.000 0.336 83 A C 0.167 177.744 177.584 -0.011 0.000 1.445 83 A CA -0.553 51.474 52.037 -0.016 0.000 0.997 83 A CB 0.015 19.009 19.000 -0.010 0.000 1.148 83 A HN 0.165 nan 8.150 nan 0.000 0.514 84 V N 3.634 123.540 119.914 -0.014 0.000 2.681 84 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 84 V C 1.199 177.282 176.094 -0.018 0.000 1.077 84 V CA 2.238 64.527 62.300 -0.018 0.000 1.224 84 V CB 0.333 32.144 31.823 -0.019 0.000 0.879 84 V HN 2.073 nan 8.190 nan 0.000 0.494 85 G N 3.980 112.763 108.800 -0.029 0.000 2.336 85 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.194 85 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.194 85 G C 0.401 175.273 174.900 -0.047 0.000 0.999 85 G CA 0.365 45.442 45.100 -0.037 0.000 0.669 85 G HN 1.165 nan 8.290 nan 0.000 0.482 86 L N 1.653 122.862 121.223 -0.022 0.000 2.095 86 L HA 0.259 4.599 4.340 -0.000 0.000 0.204 86 L C 2.792 179.589 176.870 -0.121 0.000 1.080 86 L CA 3.247 58.099 54.840 0.020 0.000 0.759 86 L CB -0.769 41.359 42.059 0.115 0.000 0.914 86 L HN 0.236 nan 8.230 nan 0.000 0.439 87 T N -0.077 114.334 114.554 -0.239 0.000 2.746 87 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 87 T C 1.927 176.172 174.700 -0.757 0.000 1.039 87 T CA 1.325 62.996 62.100 -0.715 0.000 1.142 87 T CB -0.567 68.110 68.868 -0.320 0.000 0.866 87 T HN 0.490 nan 8.240 nan 0.000 0.444 88 A N 1.547 124.148 122.820 -0.364 0.000 1.908 88 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 88 A C 2.638 180.081 177.584 -0.236 0.000 1.181 88 A CA 1.983 53.867 52.037 -0.256 0.000 0.627 88 A CB -1.168 17.745 19.000 -0.145 0.000 0.818 88 A HN 0.524 nan 8.150 nan 0.000 0.445 89 A N 0.066 122.769 122.820 -0.194 0.000 1.845 89 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 89 A C 2.041 179.601 177.584 -0.040 0.000 1.195 89 A CA 1.805 53.793 52.037 -0.081 0.000 0.616 89 A CB -1.030 17.967 19.000 -0.006 0.000 0.832 89 A HN 1.068 nan 8.150 nan 0.000 0.443 90 F N 0.018 119.970 119.950 0.002 0.000 2.186 90 F HA 0.172 4.699 4.527 -0.000 0.000 0.299 90 F C 2.281 178.089 175.800 0.013 0.000 1.090 90 F CA 0.617 58.621 58.000 0.006 0.000 1.307 90 F CB -1.140 37.860 39.000 0.000 0.000 1.019 90 F HN 0.194 nan 8.300 nan 0.000 0.489 91 A N 0.684 123.338 122.820 -0.276 0.000 1.902 91 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 91 A C 2.199 179.761 177.584 -0.038 0.000 1.181 91 A CA 2.190 54.157 52.037 -0.115 0.000 0.623 91 A CB -1.538 17.290 19.000 -0.286 0.000 0.818 91 A HN 0.477 nan 8.150 nan 0.000 0.443 92 T N 0.168 114.679 114.554 -0.071 0.000 2.720 92 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 92 T C 1.911 176.620 174.700 0.016 0.000 1.037 92 T CA 1.917 63.997 62.100 -0.033 0.000 1.144 92 T CB -0.225 68.615 68.868 -0.047 0.000 0.864 92 T HN 0.586 nan 8.240 nan 0.000 0.444 93 K N 0.578 121.016 120.400 0.063 0.000 2.057 93 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 93 K C 2.245 178.957 176.600 0.187 0.000 1.050 93 K CA 0.943 57.305 56.287 0.126 0.000 0.935 93 K CB -0.305 32.276 32.500 0.135 0.000 0.715 93 K HN 0.270 nan 8.250 nan 0.000 0.439 94 L N 0.519 121.837 121.223 0.157 0.000 2.005 94 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 94 L C 2.636 179.577 176.870 0.119 0.000 1.072 94 L CA 1.266 56.198 54.840 0.154 0.000 0.744 94 L CB -0.644 41.506 42.059 0.152 0.000 0.895 94 L HN 0.195 nan 8.230 nan 0.000 0.433 95 A N -0.324 122.537 122.820 0.068 0.000 1.908 95 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 95 A C 2.171 179.748 177.584 -0.012 0.000 1.181 95 A CA 1.855 53.908 52.037 0.027 0.000 0.627 95 A CB -0.614 18.387 19.000 0.003 0.000 0.818 95 A HN 0.458 nan 8.150 nan 0.000 0.445 96 E N -1.128 119.040 120.200 -0.053 0.000 2.187 96 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 96 E C 0.813 177.215 176.600 -0.331 0.000 1.004 96 E CA 1.310 57.589 56.400 -0.202 0.000 0.813 96 E CB -0.154 29.371 29.700 -0.292 0.000 0.736 96 E HN 0.761 nan 8.360 nan 0.000 0.468 97 H N -1.596 117.481 119.070 0.010 0.000 2.505 97 H HA 0.194 4.750 4.556 -0.000 0.000 0.286 97 H C 0.830 176.167 175.328 0.014 0.000 1.072 97 H CA 0.606 56.660 56.048 0.011 0.000 1.141 97 H CB 1.026 30.796 29.762 0.013 0.000 1.550 97 H HN 0.264 nan 8.280 nan 0.000 0.547 98 G N 1.828 110.671 108.800 0.071 0.000 2.221 98 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 98 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 98 G C 0.037 174.976 174.900 0.066 0.000 1.041 98 G CA 0.100 45.231 45.100 0.052 0.000 0.807 98 G HN 0.375 nan 8.290 nan 0.000 0.502 99 I N 1.202 121.822 120.570 0.084 0.000 2.354 99 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 99 I C 0.626 176.794 176.117 0.086 0.000 1.007 99 I CA -0.482 60.870 61.300 0.087 0.000 1.167 99 I CB 1.751 39.810 38.000 0.099 0.000 1.320 99 I HN 0.068 nan 8.210 nan 0.000 0.458 100 S N 4.413 120.162 115.700 0.081 0.000 2.584 100 S HA 0.764 5.234 4.470 -0.000 0.000 0.273 100 S C -0.071 174.602 174.600 0.121 0.000 1.311 100 S CA -0.495 57.755 58.200 0.083 0.000 1.034 100 S CB 1.258 64.497 63.200 0.065 0.000 0.939 100 S HN 0.707 nan 8.310 nan 0.000 0.513 101 A N 3.082 125.966 122.820 0.108 0.000 2.515 101 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 101 A C -1.014 176.603 177.584 0.056 0.000 1.059 101 A CA -0.980 51.133 52.037 0.127 0.000 0.698 101 A CB 0.918 20.010 19.000 0.155 0.000 1.289 101 A HN 0.830 nan 8.150 nan 0.000 0.404 102 N N 0.429 119.128 118.700 -0.001 0.000 2.457 102 N HA 0.428 5.168 4.740 -0.000 0.000 0.250 102 N C -0.564 175.042 175.510 0.160 0.000 0.982 102 N CA -0.374 52.627 53.050 -0.081 0.000 0.941 102 N CB 2.087 40.249 38.487 -0.542 0.000 1.120 102 N HN 0.591 nan 8.380 nan 0.000 0.505 103 V N 3.747 123.759 119.914 0.164 0.000 2.439 103 V HA 0.536 4.656 4.120 -0.000 0.000 0.282 103 V C -0.447 175.786 176.094 0.232 0.000 1.039 103 V CA -0.432 62.007 62.300 0.231 0.000 0.913 103 V CB 0.527 32.538 31.823 0.313 0.000 0.983 103 V HN 0.540 nan 8.190 nan 0.000 0.460 104 I N 6.697 127.438 120.570 0.284 0.000 2.411 104 I HA 0.539 4.709 4.170 -0.000 0.000 0.284 104 I C 0.527 176.798 176.117 0.257 0.000 1.012 104 I CA -0.718 60.743 61.300 0.268 0.000 1.119 104 I CB 1.626 39.812 38.000 0.310 0.000 1.261 104 I HN 0.803 nan 8.210 nan 0.000 0.448 105 A N 5.387 128.326 122.820 0.199 0.000 2.395 105 A HA 0.599 4.919 4.320 -0.000 0.000 0.286 105 A C 0.604 178.299 177.584 0.184 0.000 1.193 105 A CA -0.066 52.066 52.037 0.159 0.000 0.852 105 A CB -0.088 18.983 19.000 0.117 0.000 1.118 105 A HN 0.845 nan 8.150 nan 0.000 0.524 106 G N 0.331 109.273 108.800 0.236 0.000 2.522 106 G HA2 0.366 4.326 3.960 -0.000 0.000 0.304 106 G HA3 0.366 4.326 3.960 -0.000 0.000 0.304 106 G C 0.534 175.510 174.900 0.126 0.000 1.210 106 G CA -0.335 44.925 45.100 0.266 0.000 0.960 106 G HN 0.727 nan 8.290 nan 0.000 0.497 107 Y N -0.446 119.835 120.300 -0.031 0.000 2.128 107 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 107 Y C 2.275 177.945 175.900 -0.383 0.000 1.154 107 Y CA 2.140 60.090 58.100 -0.249 0.000 1.149 107 Y CB -0.031 38.185 38.460 -0.407 0.000 0.976 107 Y HN 0.498 nan 8.280 nan 0.000 0.505 108 Y N -2.225 118.116 120.300 0.068 0.000 2.396 108 Y HA 0.107 4.656 4.550 -0.000 0.000 0.292 108 Y C 0.765 176.322 175.900 -0.572 0.000 1.128 108 Y CA 0.676 58.626 58.100 -0.250 0.000 1.194 108 Y CB 0.022 38.322 38.460 -0.266 0.000 1.124 108 Y HN -0.023 nan 8.280 nan 0.000 0.543 109 H N -0.797 118.328 119.070 0.092 0.000 2.894 109 H HA 0.257 4.813 4.556 -0.000 0.000 0.368 109 H C -1.075 174.019 175.328 -0.390 0.000 1.181 109 H CA -1.004 54.942 56.048 -0.171 0.000 1.146 109 H CB 1.258 30.866 29.762 -0.257 0.000 1.839 109 H HN -0.023 nan 8.280 nan 0.000 0.557 110 D N 1.097 121.337 120.400 -0.266 0.000 2.256 110 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 110 D C -0.378 175.556 176.300 -0.610 0.000 1.093 110 D CA -0.050 53.745 54.000 -0.342 0.000 0.882 110 D CB 1.050 41.668 40.800 -0.303 0.000 1.185 110 D HN 0.445 nan 8.370 nan 0.000 0.437 111 H N 0.790 119.795 119.070 -0.108 0.000 2.505 111 H HA 0.484 5.040 4.556 -0.000 0.000 0.338 111 H C -0.314 174.885 175.328 -0.214 0.000 1.057 111 H CA -0.526 55.406 56.048 -0.194 0.000 1.202 111 H CB 1.448 31.122 29.762 -0.147 0.000 1.466 111 H HN 0.163 nan 8.280 nan 0.000 0.499 112 I N 3.675 124.101 120.570 -0.241 0.000 2.406 112 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 112 I C -0.852 175.126 176.117 -0.232 0.000 0.999 112 I CA -0.518 60.693 61.300 -0.149 0.000 1.124 112 I CB 1.047 38.943 38.000 -0.174 0.000 1.289 112 I HN 0.426 nan 8.210 nan 0.000 0.441 113 F N 6.599 126.572 119.950 0.038 0.000 2.361 113 F HA 0.486 5.013 4.527 -0.000 0.000 0.364 113 F C 0.276 176.187 175.800 0.185 0.000 1.120 113 F CA -0.783 57.267 58.000 0.084 0.000 1.102 113 F CB 1.439 40.424 39.000 -0.025 0.000 1.183 113 F HN 0.155 nan 8.300 nan 0.000 0.476 114 V N 0.612 120.782 119.914 0.427 0.000 2.919 114 V HA 0.545 4.665 4.120 -0.000 0.000 0.316 114 V C -0.279 176.073 176.094 0.431 0.000 1.077 114 V CA -1.293 61.241 62.300 0.390 0.000 0.977 114 V CB 1.547 33.484 31.823 0.190 0.000 1.039 114 V HN 0.681 nan 8.190 nan 0.000 0.441 115 Q N 1.461 121.385 119.800 0.207 0.000 2.283 115 Q HA 0.029 4.369 4.340 -0.000 0.000 0.301 115 Q C 1.198 177.208 176.000 0.018 0.000 1.063 115 Q CA 0.666 56.438 55.803 -0.052 0.000 0.952 115 Q CB 0.570 29.260 28.738 -0.081 0.000 1.166 115 Q HN 0.829 nan 8.270 nan 0.000 0.381 116 K N 2.525 122.915 120.400 -0.016 0.000 2.160 116 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 116 K C 0.716 177.330 176.600 0.023 0.000 1.047 116 K CA 1.795 58.105 56.287 0.038 0.000 0.930 116 K CB 0.278 32.792 32.500 0.024 0.000 0.720 116 K HN 0.528 nan 8.250 nan 0.000 0.450 117 E N 0.156 120.354 120.200 -0.002 0.000 2.358 117 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 117 E C 0.886 177.492 176.600 0.010 0.000 1.010 117 E CA 0.902 57.302 56.400 -0.000 0.000 0.856 117 E CB 0.250 29.943 29.700 -0.013 0.000 0.795 117 E HN 0.203 nan 8.360 nan 0.000 0.504 118 K N -0.218 120.195 120.400 0.021 0.000 2.397 118 K HA 0.306 4.626 4.320 -0.000 0.000 0.202 118 K C 1.432 178.053 176.600 0.035 0.000 1.022 118 K CA 0.254 56.559 56.287 0.029 0.000 1.141 118 K CB 0.697 33.221 32.500 0.041 0.000 0.857 118 K HN 0.050 nan 8.250 nan 0.000 0.514 119 A N 1.209 124.053 122.820 0.038 0.000 1.883 119 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 119 A C 1.996 179.590 177.584 0.016 0.000 1.186 119 A CA 1.317 53.377 52.037 0.038 0.000 0.624 119 A CB -0.144 18.884 19.000 0.046 0.000 0.822 119 A HN 0.174 nan 8.150 nan 0.000 0.444 120 Q N -0.734 119.071 119.800 0.009 0.000 2.172 120 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 120 Q C 2.116 178.105 176.000 -0.018 0.000 0.964 120 Q CA 1.577 57.377 55.803 -0.004 0.000 0.855 120 Q CB -0.370 28.367 28.738 -0.003 0.000 0.918 120 Q HN 0.756 nan 8.270 nan 0.000 0.444 121 Q N 0.333 120.124 119.800 -0.015 0.000 2.123 121 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 121 Q C 1.950 177.921 176.000 -0.048 0.000 0.966 121 Q CA 1.486 57.267 55.803 -0.037 0.000 0.845 121 Q CB -0.499 28.230 28.738 -0.015 0.000 0.907 121 Q HN 0.386 nan 8.270 nan 0.000 0.439 122 A N 0.174 122.987 122.820 -0.011 0.000 1.873 122 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 122 A C 1.865 179.437 177.584 -0.020 0.000 1.186 122 A CA 1.083 53.121 52.037 0.002 0.000 0.616 122 A CB -0.655 18.362 19.000 0.028 0.000 0.823 122 A HN 0.304 nan 8.150 nan 0.000 0.442 123 L N -0.009 121.200 121.223 -0.023 0.000 2.013 123 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 123 L C 2.681 179.526 176.870 -0.041 0.000 1.073 123 L CA 2.267 57.089 54.840 -0.030 0.000 0.753 123 L CB -1.111 40.934 42.059 -0.023 0.000 0.890 123 L HN 0.513 nan 8.230 nan 0.000 0.432 124 Q N -1.820 117.943 119.800 -0.062 0.000 2.119 124 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 124 Q C 2.262 178.175 176.000 -0.146 0.000 0.972 124 Q CA 1.366 57.112 55.803 -0.094 0.000 0.847 124 Q CB -0.235 28.436 28.738 -0.112 0.000 0.903 124 Q HN 0.581 nan 8.270 nan 0.000 0.433 125 A N 0.606 123.318 122.820 -0.179 0.000 1.930 125 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 125 A C 1.960 179.538 177.584 -0.011 0.000 1.175 125 A CA 1.043 52.977 52.037 -0.170 0.000 0.627 125 A CB -0.421 18.532 19.000 -0.078 0.000 0.815 125 A HN 0.279 nan 8.150 nan 0.000 0.443 126 L N -0.781 120.441 121.223 -0.003 0.000 2.270 126 L HA 0.122 4.462 4.340 -0.000 0.000 0.210 126 L C 1.878 178.751 176.870 0.004 0.000 1.104 126 L CA 0.124 54.977 54.840 0.022 0.000 0.804 126 L CB -0.579 41.485 42.059 0.008 0.000 0.937 126 L HN 0.441 nan 8.230 nan 0.000 0.450 127 G N -0.732 108.059 108.800 -0.015 0.000 2.611 127 G HA2 0.078 4.037 3.960 -0.000 0.000 0.273 127 G HA3 0.078 4.037 3.960 -0.000 0.000 0.273 127 G C 0.385 175.269 174.900 -0.027 0.000 1.305 127 G CA -0.079 45.016 45.100 -0.008 0.000 1.010 127 G HN 0.192 nan 8.290 nan 0.000 0.509 128 E N -1.562 118.623 120.200 -0.025 0.000 2.592 128 E HA 0.218 4.568 4.350 -0.000 0.000 0.184 128 E C 0.035 176.488 176.600 -0.246 0.000 1.056 128 E CA -0.511 55.795 56.400 -0.158 0.000 1.151 128 E CB 0.201 29.795 29.700 -0.177 0.000 1.435 128 E HN 0.335 nan 8.360 nan 0.000 0.496 129 F N 0.000 119.949 119.950 -0.002 0.000 2.286 129 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 129 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 129 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 129 F HN 0.000 nan 8.300 nan 0.000 0.574