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 3egx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVLLTMIARV ADGLPLAASM QEDXXXXXDL QQYQSQAKQL FRKLNEQSPT DATA SEQUENCE RCTLEAGAMT FHYIIEQGVC YLVLCEAAFP KKLAFAYLED LHSEFDEQHG DATA SEQUENCE KKVPTVSRPY SFIEFDTFIQ KTKKLYIDSR XXXXXXXXXX XXXXXXXIMV DATA SEQUENCE ANIEEVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.094 176.300 -0.343 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.727 32.600 0.212 0.000 1.302 2 V N 0.590 120.271 119.914 -0.387 0.000 5.886 2 V HA 0.710 4.830 4.120 0.000 0.000 0.121 2 V C 0.025 175.912 176.094 -0.344 0.000 1.034 2 V CA 0.156 62.273 62.300 -0.304 0.000 1.307 2 V CB 1.244 32.943 31.823 -0.206 0.000 2.430 2 V HN 0.687 nan 8.190 nan 0.000 0.319 3 L N -0.445 120.626 121.223 -0.252 0.000 2.892 3 L HA 0.940 5.280 4.340 0.000 0.000 0.269 3 L C -1.632 175.159 176.870 -0.131 0.000 1.058 3 L CA -1.005 53.716 54.840 -0.198 0.000 0.923 3 L CB 2.215 44.182 42.059 -0.153 0.000 1.518 3 L HN 0.474 nan 8.230 nan 0.000 0.402 4 L N 0.060 121.250 121.223 -0.054 0.000 5.542 4 L HA 0.404 4.744 4.340 0.000 0.000 0.238 4 L C -1.735 175.183 176.870 0.080 0.000 1.193 4 L CA 0.471 55.316 54.840 0.009 0.000 0.868 4 L CB 0.384 42.423 42.059 -0.032 0.000 1.555 4 L HN 0.869 nan 8.230 nan 0.000 0.335 5 T N 6.679 121.317 114.554 0.140 0.000 2.879 5 T HA 0.821 5.171 4.350 0.000 0.000 0.290 5 T C -0.455 174.369 174.700 0.207 0.000 0.993 5 T CA -0.365 61.848 62.100 0.188 0.000 0.975 5 T CB 1.441 70.458 68.868 0.249 0.000 0.981 5 T HN 0.547 nan 8.240 nan 0.000 0.439 6 M N 4.271 124.006 119.600 0.225 0.000 2.327 6 M HA 0.542 5.022 4.480 0.000 0.000 0.298 6 M C -1.292 175.144 176.300 0.228 0.000 1.065 6 M CA -0.966 54.498 55.300 0.274 0.000 0.916 6 M CB 2.340 35.192 32.600 0.419 0.000 1.630 6 M HN 0.287 nan 8.290 nan 0.000 0.442 7 I N 2.590 123.149 120.570 -0.019 0.000 2.355 7 I HA 0.726 4.896 4.170 0.000 0.000 0.288 7 I C -0.289 175.492 176.117 -0.561 0.000 0.999 7 I CA -0.494 60.599 61.300 -0.346 0.000 1.163 7 I CB 1.035 38.677 38.000 -0.595 0.000 1.316 7 I HN 0.791 nan 8.210 nan 0.000 0.454 8 A N 6.510 128.856 122.820 -0.790 0.000 2.414 8 A HA 0.641 4.961 4.320 0.000 0.000 0.306 8 A C -0.157 177.026 177.584 -0.668 0.000 1.054 8 A CA -0.841 50.608 52.037 -0.980 0.000 0.724 8 A CB 1.623 19.420 19.000 -2.005 0.000 1.267 8 A HN 0.710 nan 8.150 nan 0.000 0.418 9 R N 1.944 122.174 120.500 -0.450 0.000 2.449 9 R HA 0.256 4.596 4.340 0.000 0.000 0.296 9 R C 0.737 176.880 176.300 -0.262 0.000 1.047 9 R CA -0.063 55.875 56.100 -0.270 0.000 1.018 9 R CB 0.410 30.613 30.300 -0.162 0.000 0.962 9 R HN 0.565 nan 8.270 nan 0.000 0.428 10 V N 4.880 124.683 119.914 -0.185 0.000 2.332 10 V HA -0.307 3.813 4.120 0.000 0.000 0.248 10 V C 2.331 178.370 176.094 -0.091 0.000 1.055 10 V CA 2.048 64.274 62.300 -0.123 0.000 1.038 10 V CB -1.138 30.642 31.823 -0.071 0.000 0.651 10 V HN 0.978 nan 8.190 nan 0.000 0.450 11 A N 2.237 125.010 122.820 -0.078 0.000 1.885 11 A HA -0.332 3.988 4.320 0.000 0.000 0.215 11 A C 1.962 179.509 177.584 -0.062 0.000 1.255 11 A CA 2.525 54.527 52.037 -0.058 0.000 0.692 11 A CB -1.124 17.847 19.000 -0.050 0.000 0.842 11 A HN 0.708 nan 8.150 nan 0.000 0.465 12 D N -2.041 118.314 120.400 -0.074 0.000 2.323 12 D HA 0.260 4.900 4.640 0.000 0.000 0.209 12 D C 1.201 177.446 176.300 -0.091 0.000 0.973 12 D CA 1.186 55.144 54.000 -0.071 0.000 0.874 12 D CB -0.750 40.010 40.800 -0.067 0.000 0.930 12 D HN 1.344 nan 8.370 nan 0.000 0.521 13 G N 0.406 109.119 108.800 -0.145 0.000 2.149 13 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 13 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 13 G C -0.158 174.574 174.900 -0.281 0.000 1.018 13 G CA 0.019 44.997 45.100 -0.204 0.000 0.728 13 G HN 0.465 nan 8.290 nan 0.000 0.508 14 L N 1.553 122.621 121.223 -0.258 0.000 2.462 14 L HA 0.530 4.870 4.340 0.000 0.000 0.272 14 L C -1.703 174.924 176.870 -0.404 0.000 1.166 14 L CA -1.674 53.013 54.840 -0.255 0.000 0.880 14 L CB 0.248 42.201 42.059 -0.177 0.000 1.142 14 L HN -0.021 nan 8.230 nan 0.000 0.473 15 P HA 0.149 nan 4.420 nan 0.000 0.271 15 P C -0.022 176.872 177.300 -0.677 0.000 1.216 15 P CA 0.049 62.703 63.100 -0.744 0.000 0.776 15 P CB 0.838 31.879 31.700 -1.099 0.000 0.881 16 L N 1.653 122.554 121.223 -0.538 0.000 2.588 16 L HA 0.517 4.857 4.340 0.000 0.000 0.194 16 L C 0.661 177.516 176.870 -0.025 0.000 1.070 16 L CA 0.297 55.025 54.840 -0.186 0.000 0.852 16 L CB -0.032 41.932 42.059 -0.159 0.000 1.199 16 L HN 0.318 nan 8.230 nan 0.000 0.486 17 A N -0.071 122.705 122.820 -0.073 0.000 2.488 17 A HA 0.829 5.149 4.320 0.000 0.000 0.295 17 A C -1.350 176.376 177.584 0.236 0.000 1.045 17 A CA 0.000 52.158 52.037 0.201 0.000 0.703 17 A CB 1.430 20.567 19.000 0.228 0.000 1.271 17 A HN 0.131 nan 8.150 nan 0.000 0.400 18 A N 0.661 123.703 122.820 0.371 0.000 2.566 18 A HA 0.973 5.294 4.320 0.000 0.000 0.292 18 A C -0.479 177.250 177.584 0.241 0.000 1.112 18 A CA -0.084 52.141 52.037 0.313 0.000 0.707 18 A CB 1.593 20.827 19.000 0.390 0.000 1.302 18 A HN 2.059 nan 8.150 nan 0.000 0.409 19 S N 0.019 115.832 115.700 0.189 0.000 2.548 19 S HA 0.815 5.285 4.470 0.000 0.000 0.276 19 S C -1.139 173.517 174.600 0.093 0.000 1.129 19 S CA -0.436 57.842 58.200 0.130 0.000 0.931 19 S CB 0.578 63.854 63.200 0.127 0.000 1.068 19 S HN 0.659 nan 8.310 nan 0.000 0.480 20 M N 3.200 122.834 119.600 0.057 0.000 2.413 20 M HA 0.429 4.909 4.480 0.000 0.000 0.287 20 M C -1.752 174.555 176.300 0.012 0.000 1.186 20 M CA -0.404 54.916 55.300 0.033 0.000 0.927 20 M CB 2.699 35.325 32.600 0.043 0.000 1.715 20 M HN 0.598 nan 8.290 nan 0.000 0.478 21 Q N 1.757 121.554 119.800 -0.005 0.000 2.275 21 Q HA 0.322 4.662 4.340 0.000 0.000 0.258 21 Q C -0.539 175.448 176.000 -0.021 0.000 0.960 21 Q CA -0.449 55.346 55.803 -0.013 0.000 0.801 21 Q CB 2.937 31.663 28.738 -0.020 0.000 1.302 21 Q HN 0.698 nan 8.270 nan 0.000 0.433 22 E N 1.333 121.524 120.200 -0.015 0.000 2.034 22 E HA -0.012 4.338 4.350 0.000 0.000 0.192 22 E C -0.131 176.457 176.600 -0.020 0.000 0.963 22 E CA 0.376 56.766 56.400 -0.017 0.000 0.831 22 E CB 0.398 30.094 29.700 -0.006 0.000 0.801 22 E HN 0.554 nan 8.360 nan 0.000 0.463 30 L N 1.534 122.824 121.223 0.113 0.000 2.201 30 L HA -0.124 4.216 4.340 0.000 0.000 0.212 30 L C 2.418 179.365 176.870 0.129 0.000 1.105 30 L CA 1.757 56.669 54.840 0.120 0.000 0.775 30 L CB -0.359 41.742 42.059 0.070 0.000 0.913 30 L HN 0.422 nan 8.230 nan 0.000 0.440 31 Q N -0.082 119.773 119.800 0.093 0.000 2.030 31 Q HA -0.328 4.012 4.340 0.000 0.000 0.204 31 Q C 2.051 178.079 176.000 0.047 0.000 0.986 31 Q CA 2.539 58.379 55.803 0.062 0.000 0.843 31 Q CB -0.621 28.140 28.738 0.039 0.000 0.904 31 Q HN 0.773 nan 8.270 nan 0.000 0.420 32 Q N -0.720 119.093 119.800 0.021 0.000 2.049 32 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 32 Q C 1.576 177.498 176.000 -0.131 0.000 0.971 32 Q CA 1.315 57.056 55.803 -0.103 0.000 0.833 32 Q CB -0.101 28.498 28.738 -0.232 0.000 0.896 32 Q HN 0.552 nan 8.270 nan 0.000 0.434 33 Y N 0.298 120.647 120.300 0.081 0.000 2.578 33 Y HA -0.025 4.525 4.550 0.000 0.000 0.297 33 Y C 2.113 178.112 175.900 0.165 0.000 1.176 33 Y CA 0.577 58.762 58.100 0.142 0.000 1.315 33 Y CB 0.174 38.666 38.460 0.053 0.000 1.031 33 Y HN 0.265 nan 8.280 nan 0.000 0.524 34 Q N -0.411 119.512 119.800 0.205 0.000 2.259 34 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 34 Q C 2.450 178.523 176.000 0.122 0.000 0.938 34 Q CA 1.045 56.951 55.803 0.172 0.000 0.872 34 Q CB 0.146 28.966 28.738 0.137 0.000 0.971 34 Q HN 0.520 nan 8.270 nan 0.000 0.494 35 S N 0.433 116.176 115.700 0.072 0.000 2.343 35 S HA -0.222 4.248 4.470 0.000 0.000 0.219 35 S C 1.814 176.408 174.600 -0.011 0.000 1.033 35 S CA 1.200 59.417 58.200 0.028 0.000 1.014 35 S CB -0.526 62.673 63.200 -0.001 0.000 0.915 35 S HN 0.383 nan 8.310 nan 0.000 0.435 36 Q N 1.336 121.121 119.800 -0.025 0.000 2.217 36 Q HA -0.144 4.196 4.340 0.000 0.000 0.209 36 Q C 2.569 178.415 176.000 -0.256 0.000 0.988 36 Q CA 1.587 57.311 55.803 -0.130 0.000 0.878 36 Q CB -0.653 28.031 28.738 -0.089 0.000 0.909 36 Q HN 0.821 nan 8.270 nan 0.000 0.424 37 A N 1.621 124.380 122.820 -0.103 0.000 1.873 37 A HA -0.168 4.152 4.320 0.000 0.000 0.215 37 A C 1.941 179.315 177.584 -0.349 0.000 1.186 37 A CA 1.280 53.169 52.037 -0.247 0.000 0.616 37 A CB -0.223 18.791 19.000 0.023 0.000 0.823 37 A HN 0.179 nan 8.150 nan 0.000 0.442 38 K N -0.495 119.879 120.400 -0.044 0.000 2.211 38 K HA -0.117 4.203 4.320 0.000 0.000 0.203 38 K C 2.221 178.832 176.600 0.019 0.000 1.050 38 K CA 1.098 57.452 56.287 0.112 0.000 0.945 38 K CB -0.111 32.462 32.500 0.122 0.000 0.732 38 K HN 0.446 nan 8.250 nan 0.000 0.451 39 Q N 0.939 120.690 119.800 -0.082 0.000 1.967 39 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 39 Q C 2.280 178.194 176.000 -0.144 0.000 0.985 39 Q CA 1.062 56.805 55.803 -0.101 0.000 0.839 39 Q CB -0.694 27.964 28.738 -0.133 0.000 0.906 39 Q HN 0.204 nan 8.270 nan 0.000 0.423 40 L N 0.631 121.687 121.223 -0.278 0.000 1.976 40 L HA -0.217 4.123 4.340 0.000 0.000 0.223 40 L C 2.296 179.031 176.870 -0.225 0.000 1.081 40 L CA 1.834 56.465 54.840 -0.349 0.000 0.784 40 L CB -1.195 40.511 42.059 -0.589 0.000 0.896 40 L HN 0.196 nan 8.230 nan 0.000 0.438 41 F N -0.408 119.413 119.950 -0.214 0.000 2.085 41 F HA -0.396 4.131 4.527 0.000 0.000 0.299 41 F C 2.831 178.540 175.800 -0.152 0.000 1.096 41 F CA 1.704 59.589 58.000 -0.191 0.000 1.227 41 F CB -0.399 38.510 39.000 -0.152 0.000 0.983 41 F HN 0.205 nan 8.300 nan 0.000 0.482 42 R N 0.910 121.461 120.500 0.086 0.000 2.073 42 R HA -0.171 4.169 4.340 0.000 0.000 0.234 42 R C 2.176 178.466 176.300 -0.016 0.000 1.134 42 R CA 1.438 57.547 56.100 0.015 0.000 0.952 42 R CB -0.096 30.205 30.300 0.002 0.000 0.850 42 R HN 0.085 nan 8.270 nan 0.000 0.433 43 K N 0.740 121.116 120.400 -0.039 0.000 2.057 43 K HA -0.051 4.269 4.320 0.000 0.000 0.206 43 K C 0.978 177.547 176.600 -0.052 0.000 1.050 43 K CA 0.571 56.827 56.287 -0.052 0.000 0.935 43 K CB -0.458 31.996 32.500 -0.076 0.000 0.715 43 K HN 0.263 nan 8.250 nan 0.000 0.439 44 L N 2.792 123.972 121.223 -0.072 0.000 2.514 44 L HA -0.131 4.209 4.340 0.000 0.000 0.280 44 L C 0.589 177.439 176.870 -0.035 0.000 1.223 44 L CA 0.118 54.916 54.840 -0.070 0.000 0.864 44 L CB -0.183 41.803 42.059 -0.121 0.000 1.118 44 L HN 0.358 nan 8.230 nan 0.000 0.494 45 N N 0.200 118.890 118.700 -0.017 0.000 3.574 45 N HA 0.157 4.897 4.740 0.000 0.000 0.340 45 N C -0.194 175.319 175.510 0.005 0.000 1.650 45 N CA -0.845 52.199 53.050 -0.009 0.000 0.762 45 N CB 0.316 38.797 38.487 -0.009 0.000 2.206 45 N HN 0.415 nan 8.380 nan 0.000 0.621 46 E N -0.783 119.419 120.200 0.004 0.000 2.512 46 E HA -0.047 4.303 4.350 0.000 0.000 0.195 46 E C 0.119 176.730 176.600 0.018 0.000 1.083 46 E CA 0.648 57.055 56.400 0.011 0.000 0.873 46 E CB -0.115 29.588 29.700 0.006 0.000 0.897 46 E HN 0.647 nan 8.360 nan 0.000 0.514 47 Q N 0.289 120.101 119.800 0.020 0.000 2.164 47 Q HA 0.173 4.513 4.340 0.000 0.000 0.226 47 Q C -0.127 175.894 176.000 0.036 0.000 0.813 47 Q CA -0.150 55.667 55.803 0.023 0.000 0.978 47 Q CB 1.106 29.854 28.738 0.016 0.000 1.149 47 Q HN -0.005 nan 8.270 nan 0.000 0.489 48 S N 2.194 117.922 115.700 0.048 0.000 2.592 48 S HA 0.250 4.720 4.470 0.000 0.000 0.271 48 S C -2.347 172.320 174.600 0.112 0.000 1.326 48 S CA -0.870 57.378 58.200 0.080 0.000 1.024 48 S CB 0.548 63.797 63.200 0.080 0.000 0.921 48 S HN 0.054 nan 8.310 nan 0.000 0.527 49 P HA 0.114 nan 4.420 nan 0.000 0.265 49 P C 0.700 178.085 177.300 0.142 0.000 1.222 49 P CA -0.093 63.072 63.100 0.108 0.000 0.767 49 P CB 0.102 31.852 31.700 0.083 0.000 0.801 50 T N 1.252 115.862 114.554 0.093 0.000 3.139 50 T HA -0.034 4.316 4.350 0.000 0.000 0.267 50 T C 0.639 175.377 174.700 0.064 0.000 1.164 50 T CA 0.514 62.677 62.100 0.104 0.000 1.075 50 T CB -0.282 68.627 68.868 0.068 0.000 0.904 50 T HN 0.335 nan 8.240 nan 0.000 0.540 51 R N -0.609 119.866 120.500 -0.042 0.000 2.560 51 R HA 0.588 4.928 4.340 0.000 0.000 0.267 51 R C -1.726 174.432 176.300 -0.237 0.000 1.150 51 R CA -0.592 55.439 56.100 -0.114 0.000 0.997 51 R CB 1.352 31.584 30.300 -0.115 0.000 1.250 51 R HN 0.237 nan 8.270 nan 0.000 0.433 52 C N 0.859 119.929 119.300 -0.383 0.000 3.288 52 C HA 0.742 5.202 4.460 0.000 0.000 0.318 52 C C -0.986 173.960 174.990 -0.074 0.000 1.356 52 C CA -0.015 58.818 59.018 -0.309 0.000 1.359 52 C CB 2.664 30.103 27.740 -0.502 0.000 1.688 52 C HN 0.864 nan 8.230 nan 0.000 0.467 53 T N 3.901 118.456 114.554 0.002 0.000 2.879 53 T HA 0.598 4.948 4.350 0.000 0.000 0.290 53 T C -1.069 173.601 174.700 -0.051 0.000 0.993 53 T CA -0.234 61.812 62.100 -0.090 0.000 0.975 53 T CB 1.023 69.893 68.868 0.004 0.000 0.981 53 T HN 0.585 nan 8.240 nan 0.000 0.439 54 L N 2.478 123.683 121.223 -0.030 0.000 2.334 54 L HA 0.576 4.916 4.340 0.000 0.000 0.273 54 L C 0.179 177.103 176.870 0.091 0.000 1.013 54 L CA -0.944 53.935 54.840 0.065 0.000 0.816 54 L CB 1.832 43.953 42.059 0.103 0.000 1.278 54 L HN 0.551 nan 8.230 nan 0.000 0.431 55 E N 1.832 122.088 120.200 0.093 0.000 2.092 55 E HA 0.436 4.786 4.350 0.000 0.000 0.271 55 E C -0.467 176.217 176.600 0.140 0.000 0.919 55 E CA -0.418 56.044 56.400 0.103 0.000 0.760 55 E CB 1.831 31.573 29.700 0.071 0.000 1.106 55 E HN 0.654 nan 8.360 nan 0.000 0.408 56 A N 3.470 126.406 122.820 0.192 0.000 2.911 56 A HA 0.577 4.897 4.320 0.000 0.000 0.304 56 A C 0.887 178.583 177.584 0.187 0.000 1.144 56 A CA 0.243 52.416 52.037 0.227 0.000 0.988 56 A CB -0.271 18.977 19.000 0.414 0.000 1.141 56 A HN 0.860 nan 8.150 nan 0.000 0.552 57 G N 0.456 109.331 108.800 0.124 0.000 2.728 57 G HA2 -0.042 3.918 3.960 0.000 0.000 0.269 57 G HA3 -0.042 3.918 3.960 0.000 0.000 0.269 57 G C 1.456 176.407 174.900 0.085 0.000 1.334 57 G CA 0.573 45.733 45.100 0.100 0.000 0.974 57 G HN 1.571 nan 8.290 nan 0.000 0.550 58 A N -0.138 122.733 122.820 0.085 0.000 2.119 58 A HA 0.498 4.818 4.320 0.000 0.000 0.217 58 A C 1.483 179.070 177.584 0.005 0.000 1.153 58 A CA 2.089 54.151 52.037 0.043 0.000 0.692 58 A CB -0.284 18.737 19.000 0.035 0.000 0.799 58 A HN 0.561 nan 8.150 nan 0.000 0.458 59 M N -1.322 118.287 119.600 0.015 0.000 2.753 59 M HA 0.495 4.975 4.480 0.000 0.000 0.299 59 M C -0.889 175.413 176.300 0.004 0.000 1.219 59 M CA 0.080 55.336 55.300 -0.074 0.000 0.900 59 M CB 0.989 33.449 32.600 -0.233 0.000 1.628 59 M HN -0.061 nan 8.290 nan 0.000 0.502 60 T N 1.010 115.528 114.554 -0.059 0.000 3.548 60 T HA 0.459 4.809 4.350 0.000 0.000 0.329 60 T C -0.930 173.735 174.700 -0.057 0.000 0.960 60 T CA -0.484 61.624 62.100 0.014 0.000 1.041 60 T CB 0.527 69.461 68.868 0.109 0.000 1.065 60 T HN 0.248 nan 8.240 nan 0.000 0.459 61 F N 2.590 122.500 119.950 -0.067 0.000 2.406 61 F HA 0.430 4.957 4.527 0.000 0.000 0.327 61 F C 1.363 176.983 175.800 -0.300 0.000 1.153 61 F CA -0.011 57.957 58.000 -0.052 0.000 1.218 61 F CB 0.684 39.686 39.000 0.003 0.000 1.215 61 F HN 0.463 nan 8.300 nan 0.000 0.570 62 H N 2.057 121.224 119.070 0.162 0.000 3.181 62 H HA 0.199 4.755 4.556 0.000 0.000 0.331 62 H C -1.535 173.804 175.328 0.018 0.000 0.988 62 H CA -0.640 55.354 56.048 -0.091 0.000 1.449 62 H CB 1.498 31.001 29.762 -0.432 0.000 1.749 62 H HN 0.653 nan 8.280 nan 0.000 0.501 63 Y N 2.574 122.956 120.300 0.137 0.000 2.545 63 Y HA 0.723 5.273 4.550 0.000 0.000 0.348 63 Y C -1.069 174.986 175.900 0.259 0.000 1.002 63 Y CA -1.386 56.812 58.100 0.163 0.000 1.039 63 Y CB 1.656 40.178 38.460 0.103 0.000 1.271 63 Y HN 0.479 nan 8.280 nan 0.000 0.467 64 I N 1.646 122.479 120.570 0.438 0.000 2.769 64 I HA 0.767 4.937 4.170 0.000 0.000 0.298 64 I C -1.863 174.510 176.117 0.427 0.000 1.128 64 I CA -1.262 60.251 61.300 0.354 0.000 1.031 64 I CB 2.559 40.739 38.000 0.301 0.000 1.235 64 I HN 0.699 nan 8.210 nan 0.000 0.423 65 I N 4.022 124.777 120.570 0.309 0.000 2.509 65 I HA 0.577 4.747 4.170 0.000 0.000 0.293 65 I C -0.761 175.422 176.117 0.109 0.000 1.020 65 I CA -0.508 60.916 61.300 0.206 0.000 1.088 65 I CB 1.927 40.040 38.000 0.188 0.000 1.267 65 I HN 0.573 nan 8.210 nan 0.000 0.430 66 E N 4.948 125.181 120.200 0.054 0.000 2.311 66 E HA 0.192 4.542 4.350 0.000 0.000 0.281 66 E C -1.067 175.533 176.600 -0.001 0.000 0.905 66 E CA -0.689 55.687 56.400 -0.041 0.000 0.778 66 E CB 2.051 31.505 29.700 -0.410 0.000 1.240 66 E HN 0.513 nan 8.360 nan 0.000 0.410 67 Q N 0.748 120.563 119.800 0.024 0.000 2.475 67 Q HA -0.237 4.103 4.340 0.000 0.000 0.280 67 Q C 0.632 176.639 176.000 0.012 0.000 1.234 67 Q CA 1.499 57.322 55.803 0.033 0.000 0.873 67 Q CB -1.715 27.060 28.738 0.063 0.000 1.256 67 Q HN 1.127 nan 8.270 nan 0.000 0.475 68 G N -2.260 106.539 108.800 -0.002 0.000 2.203 68 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 68 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 68 G C -0.037 174.817 174.900 -0.076 0.000 1.012 68 G CA 0.201 45.284 45.100 -0.028 0.000 0.749 68 G HN 0.707 nan 8.290 nan 0.000 0.512 69 V N 0.173 120.024 119.914 -0.105 0.000 2.444 69 V HA 0.525 4.645 4.120 0.000 0.000 0.294 69 V C 0.617 176.444 176.094 -0.446 0.000 1.022 69 V CA -0.703 61.434 62.300 -0.273 0.000 0.850 69 V CB 1.599 33.288 31.823 -0.224 0.000 0.992 69 V HN 0.565 nan 8.190 nan 0.000 0.426 70 C N 6.719 125.756 119.300 -0.439 0.000 2.369 70 C HA 0.664 5.124 4.460 0.000 0.000 0.358 70 C C -0.521 174.214 174.990 -0.426 0.000 1.274 70 C CA -0.486 58.380 59.018 -0.254 0.000 1.935 70 C CB -0.513 27.274 27.740 0.078 0.000 2.431 70 C HN 0.766 nan 8.230 nan 0.000 0.545 71 Y N 6.105 126.478 120.300 0.122 0.000 2.356 71 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 71 Y C 0.031 176.035 175.900 0.175 0.000 0.958 71 Y CA -0.607 57.541 58.100 0.080 0.000 1.196 71 Y CB 0.894 39.358 38.460 0.007 0.000 1.137 71 Y HN 0.637 nan 8.280 nan 0.000 0.485 72 L N 4.304 125.687 121.223 0.267 0.000 2.334 72 L HA 0.904 5.244 4.340 0.000 0.000 0.273 72 L C -1.337 175.645 176.870 0.187 0.000 1.013 72 L CA -0.838 54.142 54.840 0.232 0.000 0.816 72 L CB 1.871 43.966 42.059 0.060 0.000 1.278 72 L HN 0.464 nan 8.230 nan 0.000 0.431 73 V N 5.202 125.232 119.914 0.192 0.000 2.971 73 V HA 0.659 4.779 4.120 0.000 0.000 0.309 73 V C -1.648 174.481 176.094 0.059 0.000 1.130 73 V CA -0.580 61.802 62.300 0.137 0.000 0.964 73 V CB 2.250 34.159 31.823 0.143 0.000 1.029 73 V HN 0.833 nan 8.190 nan 0.000 0.427 74 L N 6.581 127.753 121.223 -0.086 0.000 2.370 74 L HA 1.041 5.381 4.340 0.000 0.000 0.266 74 L C -0.530 176.180 176.870 -0.267 0.000 1.002 74 L CA 0.137 54.770 54.840 -0.346 0.000 0.818 74 L CB 1.598 43.345 42.059 -0.520 0.000 1.325 74 L HN 1.142 nan 8.230 nan 0.000 0.418 75 C N 0.013 119.146 119.300 -0.278 0.000 3.211 75 C HA 0.481 4.941 4.460 0.000 0.000 0.350 75 C C -0.720 174.167 174.990 -0.172 0.000 1.413 75 C CA -1.189 57.677 59.018 -0.253 0.000 1.203 75 C CB 1.060 28.621 27.740 -0.298 0.000 1.506 75 C HN 0.857 nan 8.230 nan 0.000 0.448 76 E N 0.524 120.655 120.200 -0.116 0.000 2.373 76 E HA 0.401 4.751 4.350 0.000 0.000 0.267 76 E C 1.177 177.813 176.600 0.060 0.000 1.032 76 E CA 0.419 56.791 56.400 -0.046 0.000 0.889 76 E CB 1.365 31.047 29.700 -0.029 0.000 0.984 76 E HN 0.836 nan 8.360 nan 0.000 0.425 77 A N 3.438 126.290 122.820 0.052 0.000 1.958 77 A HA -0.294 4.026 4.320 0.000 0.000 0.221 77 A C 2.179 179.831 177.584 0.113 0.000 1.178 77 A CA 2.261 54.357 52.037 0.098 0.000 0.642 77 A CB -0.671 18.372 19.000 0.071 0.000 0.816 77 A HN 0.731 nan 8.150 nan 0.000 0.453 78 A N -1.292 121.583 122.820 0.091 0.000 1.978 78 A HA 0.060 4.380 4.320 0.000 0.000 0.220 78 A C 0.957 178.601 177.584 0.100 0.000 1.170 78 A CA 0.585 52.669 52.037 0.079 0.000 0.636 78 A CB -0.609 18.428 19.000 0.063 0.000 0.810 78 A HN 0.551 nan 8.150 nan 0.000 0.448 79 F N 1.004 120.944 119.950 -0.016 0.000 2.623 79 F HA 0.250 4.777 4.527 0.000 0.000 0.383 79 F C -2.127 173.652 175.800 -0.035 0.000 1.077 79 F CA -2.260 55.717 58.000 -0.038 0.000 1.268 79 F CB 0.197 39.153 39.000 -0.074 0.000 1.053 79 F HN -0.028 nan 8.300 nan 0.000 0.571 80 P HA -0.119 nan 4.420 nan 0.000 0.247 80 P C 0.489 177.540 177.300 -0.414 0.000 1.147 80 P CA 0.506 63.270 63.100 -0.560 0.000 0.964 80 P CB 0.174 31.486 31.700 -0.647 0.000 0.944 81 K N 5.500 125.814 120.400 -0.144 0.000 2.228 81 K HA -0.240 4.080 4.320 0.000 0.000 0.205 81 K C 1.395 178.052 176.600 0.095 0.000 1.045 81 K CA 1.626 57.910 56.287 -0.005 0.000 0.931 81 K CB 0.109 32.748 32.500 0.231 0.000 0.727 81 K HN 0.365 nan 8.250 nan 0.000 0.458 82 K N 0.320 120.736 120.400 0.027 0.000 2.057 82 K HA -0.118 4.202 4.320 0.000 0.000 0.206 82 K C 2.158 178.805 176.600 0.078 0.000 1.050 82 K CA 1.226 57.561 56.287 0.079 0.000 0.935 82 K CB -0.306 32.202 32.500 0.012 0.000 0.715 82 K HN 0.171 nan 8.250 nan 0.000 0.439 83 L N 1.007 122.190 121.223 -0.067 0.000 2.240 83 L HA 0.034 4.375 4.340 0.000 0.000 0.211 83 L C 2.769 179.690 176.870 0.085 0.000 1.106 83 L CA 0.644 55.496 54.840 0.020 0.000 0.793 83 L CB -0.495 41.471 42.059 -0.155 0.000 0.927 83 L HN 0.265 nan 8.230 nan 0.000 0.446 84 A N 0.172 122.967 122.820 -0.041 0.000 1.933 84 A HA -0.177 4.143 4.320 0.000 0.000 0.218 84 A C 2.000 179.461 177.584 -0.204 0.000 1.175 84 A CA 1.487 53.454 52.037 -0.118 0.000 0.628 84 A CB -0.655 17.920 19.000 -0.710 0.000 0.814 84 A HN 0.331 nan 8.150 nan 0.000 0.444 85 F N -0.308 119.647 119.950 0.008 0.000 2.293 85 F HA 0.089 4.616 4.527 0.000 0.000 0.297 85 F C 2.682 178.498 175.800 0.028 0.000 1.089 85 F CA 0.748 58.768 58.000 0.033 0.000 1.377 85 F CB -0.145 38.879 39.000 0.040 0.000 1.051 85 F HN 0.240 nan 8.300 nan 0.000 0.511 86 A N -0.759 122.187 122.820 0.210 0.000 2.015 86 A HA -0.217 4.103 4.320 0.000 0.000 0.219 86 A C 1.950 179.558 177.584 0.041 0.000 1.163 86 A CA 1.178 53.324 52.037 0.182 0.000 0.646 86 A CB -1.143 18.031 19.000 0.290 0.000 0.806 86 A HN 0.509 nan 8.150 nan 0.000 0.448 87 Y N 0.701 120.792 120.300 -0.348 0.000 2.184 87 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 87 Y C 1.804 177.570 175.900 -0.222 0.000 1.129 87 Y CA 1.479 59.191 58.100 -0.646 0.000 1.144 87 Y CB -0.561 37.498 38.460 -0.670 0.000 0.995 87 Y HN 0.211 nan 8.280 nan 0.000 0.513 88 L N -0.137 120.887 121.223 -0.333 0.000 2.027 88 L HA -0.160 4.180 4.340 0.000 0.000 0.206 88 L C 2.572 179.343 176.870 -0.165 0.000 1.074 88 L CA 1.526 56.182 54.840 -0.307 0.000 0.745 88 L CB -0.702 41.303 42.059 -0.091 0.000 0.898 88 L HN 0.106 nan 8.230 nan 0.000 0.433 89 E N 0.546 120.732 120.200 -0.023 0.000 2.097 89 E HA -0.261 4.089 4.350 0.000 0.000 0.196 89 E C 1.746 178.358 176.600 0.020 0.000 1.000 89 E CA 1.718 58.138 56.400 0.033 0.000 0.804 89 E CB -0.234 29.521 29.700 0.093 0.000 0.740 89 E HN 0.505 nan 8.360 nan 0.000 0.454 90 D N -0.012 120.428 120.400 0.066 0.000 2.144 90 D HA -0.079 4.561 4.640 0.000 0.000 0.200 90 D C 2.094 178.535 176.300 0.235 0.000 0.978 90 D CA 0.535 54.635 54.000 0.167 0.000 0.833 90 D CB -0.062 40.892 40.800 0.255 0.000 0.961 90 D HN 0.099 nan 8.370 nan 0.000 0.470 91 L N -0.203 121.111 121.223 0.152 0.000 1.976 91 L HA -0.185 4.155 4.340 0.000 0.000 0.209 91 L C 2.353 179.291 176.870 0.114 0.000 1.071 91 L CA 1.438 56.447 54.840 0.282 0.000 0.746 91 L CB -0.690 41.437 42.059 0.113 0.000 0.890 91 L HN 0.303 nan 8.230 nan 0.000 0.432 92 H N 0.440 119.210 119.070 -0.500 0.000 2.371 92 H HA -0.310 4.246 4.556 0.000 0.000 0.292 92 H C 2.482 177.731 175.328 -0.132 0.000 1.066 92 H CA 2.373 58.014 56.048 -0.679 0.000 1.153 92 H CB -0.061 29.318 29.762 -0.637 0.000 1.375 92 H HN 0.413 nan 8.280 nan 0.000 0.558 93 S N 0.124 115.631 115.700 -0.322 0.000 2.408 93 S HA -0.351 4.119 4.470 0.000 0.000 0.241 93 S C 2.070 176.597 174.600 -0.122 0.000 1.080 93 S CA 2.104 60.119 58.200 -0.308 0.000 1.109 93 S CB -0.697 62.396 63.200 -0.178 0.000 0.966 93 S HN 0.676 nan 8.310 nan 0.000 0.449 94 E N 0.826 121.005 120.200 -0.035 0.000 2.015 94 E HA -0.035 4.316 4.350 0.000 0.000 0.191 94 E C 1.730 178.335 176.600 0.010 0.000 0.991 94 E CA 1.186 57.511 56.400 -0.124 0.000 0.802 94 E CB -0.773 28.614 29.700 -0.522 0.000 0.759 94 E HN 0.495 nan 8.360 nan 0.000 0.447 95 F N 1.554 121.517 119.950 0.021 0.000 2.065 95 F HA -0.216 4.311 4.527 0.000 0.000 0.298 95 F C 1.997 177.713 175.800 -0.139 0.000 1.112 95 F CA 2.368 60.270 58.000 -0.163 0.000 1.212 95 F CB -0.727 38.122 39.000 -0.251 0.000 0.975 95 F HN 0.191 nan 8.300 nan 0.000 0.476 96 D N -0.261 120.150 120.400 0.019 0.000 2.178 96 D HA -0.237 4.403 4.640 0.000 0.000 0.201 96 D C 2.086 178.278 176.300 -0.180 0.000 0.980 96 D CA 1.476 55.435 54.000 -0.069 0.000 0.842 96 D CB -0.360 40.537 40.800 0.162 0.000 0.948 96 D HN 0.580 nan 8.370 nan 0.000 0.472 97 E N -1.235 118.860 120.200 -0.174 0.000 2.208 97 E HA -0.148 4.202 4.350 0.000 0.000 0.193 97 E C 1.651 178.098 176.600 -0.255 0.000 0.988 97 E CA 0.656 56.947 56.400 -0.180 0.000 0.828 97 E CB 0.191 29.802 29.700 -0.150 0.000 0.763 97 E HN 0.244 nan 8.360 nan 0.000 0.478 98 Q N -0.786 118.774 119.800 -0.399 0.000 2.388 98 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 98 Q C 1.221 176.753 176.000 -0.781 0.000 0.946 98 Q CA 0.930 56.368 55.803 -0.609 0.000 0.880 98 Q CB 0.372 28.643 28.738 -0.778 0.000 0.997 98 Q HN 0.481 nan 8.270 nan 0.000 0.552 99 H N -1.219 117.500 119.070 -0.585 0.000 2.923 99 H HA 0.312 4.868 4.556 0.000 0.000 0.268 99 H C 1.554 176.442 175.328 -0.734 0.000 1.148 99 H CA 0.498 56.124 56.048 -0.704 0.000 1.146 99 H CB 0.348 29.373 29.762 -1.227 0.000 1.607 99 H HN 0.254 nan 8.280 nan 0.000 0.566 100 G N 1.767 110.248 108.800 -0.532 0.000 2.475 100 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 100 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 100 G C 1.616 176.420 174.900 -0.161 0.000 1.125 100 G CA 0.473 45.382 45.100 -0.318 0.000 0.755 100 G HN 0.146 nan 8.290 nan 0.000 0.565 101 K N -0.043 120.282 120.400 -0.125 0.000 2.404 101 K HA 0.167 4.487 4.320 0.000 0.000 0.194 101 K C 1.656 178.247 176.600 -0.016 0.000 1.023 101 K CA 0.211 56.465 56.287 -0.055 0.000 1.094 101 K CB 0.630 33.103 32.500 -0.044 0.000 0.841 101 K HN 0.382 nan 8.250 nan 0.000 0.523 102 K N 0.560 120.960 120.400 -0.000 0.000 2.391 102 K HA 0.079 4.399 4.320 0.000 0.000 0.197 102 K C 1.532 178.213 176.600 0.134 0.000 1.087 102 K CA 0.131 56.468 56.287 0.083 0.000 1.012 102 K CB 0.589 33.187 32.500 0.162 0.000 0.925 102 K HN -0.238 nan 8.250 nan 0.000 0.547 103 V N 3.046 123.014 119.914 0.090 0.000 2.317 103 V HA -0.193 3.927 4.120 0.000 0.000 0.251 103 V C -0.993 175.157 176.094 0.093 0.000 1.065 103 V CA 2.097 64.478 62.300 0.135 0.000 1.049 103 V CB -1.056 30.789 31.823 0.037 0.000 0.651 103 V HN 0.380 nan 8.190 nan 0.000 0.450 104 P HA -0.032 nan 4.420 nan 0.000 0.245 104 P C 1.202 178.513 177.300 0.019 0.000 1.212 104 P CA 1.569 64.682 63.100 0.022 0.000 0.774 104 P CB -0.041 31.665 31.700 0.010 0.000 0.999 105 T N -3.573 111.000 114.554 0.032 0.000 3.000 105 T HA 0.121 4.471 4.350 0.000 0.000 0.248 105 T C 1.038 175.741 174.700 0.005 0.000 1.034 105 T CA 0.104 62.213 62.100 0.016 0.000 1.060 105 T CB -0.957 67.922 68.868 0.018 0.000 0.983 105 T HN -0.045 nan 8.240 nan 0.000 0.482 106 V N 1.707 121.628 119.914 0.013 0.000 3.432 106 V HA 0.603 4.723 4.120 0.000 0.000 0.304 106 V C 0.969 177.039 176.094 -0.040 0.000 1.107 106 V CA 0.281 62.562 62.300 -0.033 0.000 1.153 106 V CB 1.018 32.798 31.823 -0.072 0.000 1.072 106 V HN 0.551 nan 8.190 nan 0.000 0.485 107 S N -0.354 115.308 115.700 -0.062 0.000 2.560 107 S HA 0.318 4.788 4.470 0.000 0.000 0.281 107 S C 0.548 175.112 174.600 -0.060 0.000 1.075 107 S CA -0.583 57.585 58.200 -0.053 0.000 1.295 107 S CB -0.034 63.142 63.200 -0.040 0.000 1.156 107 S HN 0.789 nan 8.310 nan 0.000 0.627 108 R N 2.293 122.748 120.500 -0.076 0.000 2.441 108 R HA 0.520 4.860 4.340 0.000 0.000 0.284 108 R C -2.887 173.376 176.300 -0.061 0.000 1.070 108 R CA -1.837 54.227 56.100 -0.061 0.000 1.047 108 R CB -0.141 30.120 30.300 -0.066 0.000 1.016 108 R HN 0.159 nan 8.270 nan 0.000 0.477 109 P HA -0.089 nan 4.420 nan 0.000 0.269 109 P C -0.885 176.471 177.300 0.093 0.000 1.217 109 P CA 0.055 63.168 63.100 0.022 0.000 0.783 109 P CB 0.196 31.994 31.700 0.163 0.000 0.898 110 Y N -0.579 119.694 120.300 -0.045 0.000 2.968 110 Y HA -0.245 4.305 4.550 0.000 0.000 0.215 110 Y C 1.624 177.471 175.900 -0.089 0.000 1.150 110 Y CA 0.772 58.860 58.100 -0.021 0.000 1.044 110 Y CB -2.805 35.660 38.460 0.008 0.000 1.216 110 Y HN 0.242 nan 8.280 nan 0.000 0.537 111 S N -1.105 114.495 115.700 -0.167 0.000 2.528 111 S HA -0.074 4.396 4.470 0.000 0.000 0.244 111 S C 0.394 174.550 174.600 -0.740 0.000 0.982 111 S CA 0.884 58.787 58.200 -0.495 0.000 0.953 111 S CB -0.276 62.470 63.200 -0.757 0.000 0.754 111 S HN 0.452 nan 8.310 nan 0.000 0.529 112 F N 0.190 120.159 119.950 0.030 0.000 2.564 112 F HA 0.388 4.915 4.527 0.000 0.000 0.329 112 F C 1.013 176.918 175.800 0.175 0.000 1.458 112 F CA -0.804 57.213 58.000 0.028 0.000 1.117 112 F CB -0.206 38.793 39.000 -0.001 0.000 1.383 112 F HN 0.034 nan 8.300 nan 0.000 0.571 113 I N -2.805 117.923 120.570 0.264 0.000 2.617 113 I HA -0.027 4.143 4.170 0.000 0.000 0.256 113 I C 1.475 177.756 176.117 0.274 0.000 1.167 113 I CA 1.157 62.617 61.300 0.268 0.000 1.469 113 I CB -0.271 37.825 38.000 0.159 0.000 1.098 113 I HN 0.235 nan 8.210 nan 0.000 0.436 114 E N 0.800 121.155 120.200 0.260 0.000 2.510 114 E HA -0.174 4.176 4.350 0.000 0.000 0.202 114 E C 1.434 178.242 176.600 0.346 0.000 1.072 114 E CA 0.798 57.349 56.400 0.252 0.000 0.883 114 E CB -0.262 29.571 29.700 0.221 0.000 0.818 114 E HN 0.602 nan 8.360 nan 0.000 0.548 115 F N 1.348 121.469 119.950 0.284 0.000 2.780 115 F HA -0.002 4.525 4.527 0.000 0.000 0.299 115 F C 1.493 177.465 175.800 0.287 0.000 1.146 115 F CA 0.398 58.599 58.000 0.336 0.000 1.428 115 F CB 0.160 39.392 39.000 0.387 0.000 1.115 115 F HN -0.114 nan 8.300 nan 0.000 0.583 116 D N -0.146 120.424 120.400 0.284 0.000 2.133 116 D HA -0.216 4.424 4.640 0.000 0.000 0.192 116 D C 2.059 178.411 176.300 0.087 0.000 1.001 116 D CA 2.211 56.318 54.000 0.179 0.000 0.844 116 D CB -0.116 40.774 40.800 0.150 0.000 0.944 116 D HN 0.241 nan 8.370 nan 0.000 0.447 117 T N -0.426 114.178 114.554 0.083 0.000 2.486 117 T HA -0.255 4.095 4.350 0.000 0.000 0.257 117 T C 1.637 176.341 174.700 0.006 0.000 1.175 117 T CA 1.582 63.713 62.100 0.053 0.000 1.207 117 T CB -1.063 67.858 68.868 0.088 0.000 0.864 117 T HN 0.250 nan 8.240 nan 0.000 0.405 118 F N 1.489 121.321 119.950 -0.197 0.000 2.176 118 F HA -0.172 4.355 4.527 0.000 0.000 0.301 118 F C 2.059 177.722 175.800 -0.228 0.000 1.071 118 F CA 1.082 58.921 58.000 -0.267 0.000 1.289 118 F CB -0.532 38.171 39.000 -0.496 0.000 1.028 118 F HN 0.183 nan 8.300 nan 0.000 0.494 119 I N -0.338 120.122 120.570 -0.182 0.000 2.286 119 I HA -0.311 3.859 4.170 0.000 0.000 0.248 119 I C 2.161 178.252 176.117 -0.044 0.000 1.115 119 I CA 1.493 62.764 61.300 -0.048 0.000 1.392 119 I CB -0.582 37.485 38.000 0.112 0.000 1.065 119 I HN 0.249 nan 8.210 nan 0.000 0.418 120 Q N 0.742 120.509 119.800 -0.056 0.000 2.331 120 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 120 Q C 2.038 177.984 176.000 -0.090 0.000 0.944 120 Q CA 0.732 56.504 55.803 -0.051 0.000 0.892 120 Q CB 0.093 28.820 28.738 -0.019 0.000 0.983 120 Q HN 0.549 nan 8.270 nan 0.000 0.482 121 K N -0.626 119.688 120.400 -0.143 0.000 2.361 121 K HA 0.100 4.420 4.320 0.000 0.000 0.196 121 K C 1.393 177.878 176.600 -0.191 0.000 1.039 121 K CA 1.102 57.303 56.287 -0.144 0.000 1.001 121 K CB 0.293 32.715 32.500 -0.130 0.000 0.795 121 K HN -0.141 nan 8.250 nan 0.000 0.495 122 T N 1.140 115.530 114.554 -0.272 0.000 3.021 122 T HA -0.005 4.345 4.350 0.000 0.000 0.245 122 T C 1.567 176.259 174.700 -0.013 0.000 1.028 122 T CA 0.698 62.679 62.100 -0.198 0.000 1.139 122 T CB 0.038 68.659 68.868 -0.413 0.000 0.884 122 T HN 0.295 nan 8.240 nan 0.000 0.457 123 K N 1.587 121.942 120.400 -0.075 0.000 2.089 123 K HA -0.182 4.138 4.320 0.000 0.000 0.210 123 K C 2.014 178.525 176.600 -0.148 0.000 1.048 123 K CA 1.445 57.593 56.287 -0.231 0.000 0.926 123 K CB -0.026 32.364 32.500 -0.184 0.000 0.714 123 K HN 0.193 nan 8.250 nan 0.000 0.448 124 K N 0.463 120.810 120.400 -0.089 0.000 2.148 124 K HA -0.080 4.240 4.320 0.000 0.000 0.204 124 K C 1.994 178.562 176.600 -0.053 0.000 1.050 124 K CA 1.131 57.375 56.287 -0.072 0.000 0.942 124 K CB -0.095 32.365 32.500 -0.067 0.000 0.724 124 K HN 0.238 nan 8.250 nan 0.000 0.446 125 L N -0.156 121.042 121.223 -0.041 0.000 2.450 125 L HA -0.152 4.188 4.340 0.000 0.000 0.224 125 L C 1.323 178.041 176.870 -0.254 0.000 1.149 125 L CA 1.047 55.807 54.840 -0.133 0.000 0.816 125 L CB -0.288 41.681 42.059 -0.151 0.000 0.932 125 L HN 0.190 nan 8.230 nan 0.000 0.449 126 Y N -1.716 118.526 120.300 -0.098 0.000 2.483 126 Y HA 0.208 4.758 4.550 0.000 0.000 0.258 126 Y C 1.495 177.401 175.900 0.010 0.000 1.083 126 Y CA -0.294 57.782 58.100 -0.040 0.000 1.283 126 Y CB 0.683 39.093 38.460 -0.084 0.000 1.178 126 Y HN -0.048 nan 8.280 nan 0.000 0.515 127 I N 1.211 121.806 120.570 0.042 0.000 3.764 127 I HA 0.140 4.310 4.170 0.000 0.000 0.336 127 I C -0.628 175.488 176.117 -0.002 0.000 1.465 127 I CA 0.527 61.822 61.300 -0.008 0.000 1.221 127 I CB -0.715 37.206 38.000 -0.132 0.000 1.348 127 I HN 0.108 nan 8.210 nan 0.000 0.432 128 D N 0.158 120.567 120.400 0.014 0.000 2.333 128 D HA 0.076 4.716 4.640 0.000 0.000 0.225 128 D C 0.996 177.287 176.300 -0.015 0.000 1.345 128 D CA 0.022 54.016 54.000 -0.010 0.000 0.971 128 D CB 1.407 42.187 40.800 -0.034 0.000 1.451 128 D HN 0.115 nan 8.370 nan 0.000 0.561 129 S N 2.021 117.720 115.700 -0.002 0.000 2.559 129 S HA -0.149 4.321 4.470 0.000 0.000 0.250 129 S C 1.032 175.614 174.600 -0.031 0.000 0.977 129 S CA 0.470 58.661 58.200 -0.015 0.000 0.958 129 S CB -0.282 62.914 63.200 -0.007 0.000 0.751 129 S HN 0.559 nan 8.310 nan 0.000 0.534 149 M N 3.571 123.136 119.600 -0.058 0.000 2.520 149 M HA 0.714 5.194 4.480 0.000 0.000 0.280 149 M C -2.284 174.019 176.300 0.005 0.000 1.232 149 M CA -0.621 54.666 55.300 -0.021 0.000 0.892 149 M CB 2.594 35.185 32.600 -0.016 0.000 1.728 149 M HN 0.320 nan 8.290 nan 0.000 0.475 150 V N 2.328 122.251 119.914 0.015 0.000 2.588 150 V HA 0.996 5.116 4.120 0.000 0.000 0.304 150 V C -0.730 175.379 176.094 0.026 0.000 1.042 150 V CA -0.432 61.884 62.300 0.027 0.000 0.877 150 V CB 1.513 33.358 31.823 0.036 0.000 0.996 150 V HN 0.956 nan 8.190 nan 0.000 0.425 151 A N 3.388 126.226 122.820 0.030 0.000 2.612 151 A HA 0.552 4.872 4.320 0.000 0.000 0.293 151 A C -0.759 176.846 177.584 0.034 0.000 1.075 151 A CA -0.742 51.313 52.037 0.029 0.000 0.680 151 A CB 1.338 20.355 19.000 0.028 0.000 1.279 151 A HN 0.787 nan 8.150 nan 0.000 0.411 152 N N 1.772 120.490 118.700 0.030 0.000 2.399 152 N HA 0.070 4.810 4.740 0.000 0.000 0.259 152 N C 1.123 176.648 175.510 0.024 0.000 1.160 152 N CA -0.168 52.903 53.050 0.035 0.000 0.946 152 N CB 0.333 38.837 38.487 0.029 0.000 1.156 152 N HN 0.694 nan 8.380 nan 0.000 0.489 153 I N 3.648 124.237 120.570 0.032 0.000 2.229 153 I HA -0.336 3.834 4.170 0.000 0.000 0.250 153 I C 1.559 177.655 176.117 -0.035 0.000 1.096 153 I CA 1.528 62.817 61.300 -0.019 0.000 1.358 153 I CB 0.103 38.080 38.000 -0.038 0.000 1.047 153 I HN 0.633 nan 8.210 nan 0.000 0.422 154 E N 0.612 120.808 120.200 -0.006 0.000 2.147 154 E HA -0.331 4.019 4.350 0.000 0.000 0.199 154 E C 1.787 178.374 176.600 -0.022 0.000 1.005 154 E CA 1.777 58.168 56.400 -0.015 0.000 0.810 154 E CB -0.415 29.286 29.700 0.002 0.000 0.736 154 E HN 0.725 nan 8.360 nan 0.000 0.460 155 E N 0.699 120.891 120.200 -0.014 0.000 1.999 155 E HA -0.138 4.212 4.350 0.000 0.000 0.194 155 E C 2.206 178.792 176.600 -0.023 0.000 0.995 155 E CA 1.410 57.802 56.400 -0.013 0.000 0.825 155 E CB 0.055 29.754 29.700 -0.002 0.000 0.777 155 E HN 0.020 nan 8.360 nan 0.000 0.459 156 V N 2.025 121.924 119.914 -0.026 0.000 2.428 156 V HA -0.260 3.860 4.120 0.000 0.000 0.255 156 V C 1.902 177.963 176.094 -0.054 0.000 1.080 156 V CA 1.366 63.645 62.300 -0.035 0.000 1.083 156 V CB -0.832 30.967 31.823 -0.041 0.000 0.665 156 V HN 0.211 nan 8.190 nan 0.000 0.461 157 L N 0.000 121.182 121.223 -0.068 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 157 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502