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 2j03_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 0.954 121.312 120.400 -0.070 0.000 2.137 2 K HA 0.978 5.298 4.320 0.000 0.000 0.251 2 K C -1.354 174.980 176.600 -0.444 0.000 1.048 2 K CA -0.663 55.498 56.287 -0.210 0.000 0.873 2 K CB 1.864 34.280 32.500 -0.140 0.000 1.442 2 K HN 0.727 nan 8.250 nan 0.000 0.467 3 T N -0.178 113.794 114.554 -0.971 0.000 2.770 3 T HA 0.456 4.806 4.350 0.000 0.000 0.323 3 T C -1.931 171.894 174.700 -1.459 0.000 1.683 3 T CA -0.912 60.544 62.100 -1.073 0.000 1.024 3 T CB 0.648 69.279 68.868 -0.395 0.000 1.557 3 T HN 0.511 nan 8.240 nan 0.000 0.494 4 Y N -0.742 119.558 120.300 0.000 0.000 2.632 4 Y HA 0.553 5.103 4.550 0.000 0.000 0.291 4 Y C -0.858 175.044 175.900 0.002 0.000 1.098 4 Y CA -1.138 56.965 58.100 0.006 0.000 1.271 4 Y CB -0.381 38.088 38.460 0.014 0.000 1.120 4 Y HN 0.384 nan 8.280 nan 0.000 0.574 5 V N 3.119 123.074 119.914 0.067 0.000 2.715 5 V HA 0.740 4.860 4.120 0.000 0.000 0.310 5 V C -1.912 174.205 176.094 0.039 0.000 1.054 5 V CA -1.490 60.841 62.300 0.051 0.000 0.928 5 V CB 2.411 34.242 31.823 0.015 0.000 1.007 5 V HN 0.473 nan 8.190 nan 0.000 0.437 6 P HA 0.576 nan 4.420 nan 0.000 0.299 6 P C -0.941 176.372 177.300 0.022 0.000 1.323 6 P CA -0.773 62.348 63.100 0.034 0.000 0.896 6 P CB 2.054 33.782 31.700 0.046 0.000 1.081 7 K N 0.537 120.949 120.400 0.021 0.000 2.583 7 K HA 0.208 4.528 4.320 0.000 0.000 0.266 7 K C 0.455 177.068 176.600 0.022 0.000 1.037 7 K CA -0.661 55.636 56.287 0.017 0.000 0.996 7 K CB 0.245 32.754 32.500 0.015 0.000 1.307 7 K HN 0.427 nan 8.250 nan 0.000 0.502 8 Q N 1.472 121.285 119.800 0.021 0.000 2.276 8 Q HA 0.045 4.385 4.340 0.000 0.000 0.267 8 Q C -0.005 176.014 176.000 0.033 0.000 1.135 8 Q CA -0.379 55.440 55.803 0.027 0.000 0.910 8 Q CB 0.148 28.901 28.738 0.024 0.000 1.271 8 Q HN 0.238 nan 8.270 nan 0.000 0.417 9 V N 1.832 121.770 119.914 0.041 0.000 3.815 9 V HA 0.125 4.245 4.120 0.000 0.000 0.269 9 V C 0.170 176.294 176.094 0.051 0.000 0.928 9 V CA -0.328 62.001 62.300 0.047 0.000 0.912 9 V CB 0.609 32.466 31.823 0.056 0.000 1.227 9 V HN 0.673 nan 8.190 nan 0.000 0.404 10 E N 0.929 121.165 120.200 0.060 0.000 2.343 10 E HA 0.377 4.727 4.350 0.000 0.000 0.260 10 E C -2.694 173.956 176.600 0.083 0.000 0.908 10 E CA -1.878 54.560 56.400 0.063 0.000 0.814 10 E CB 1.078 30.811 29.700 0.055 0.000 1.302 10 E HN 0.511 nan 8.360 nan 0.000 0.408 11 P HA -0.101 nan 4.420 nan 0.000 0.251 11 P C -0.592 176.795 177.300 0.145 0.000 1.154 11 P CA 0.204 63.348 63.100 0.073 0.000 0.805 11 P CB 0.171 31.830 31.700 -0.068 0.000 0.759 12 R N 3.998 124.609 120.500 0.184 0.000 2.391 12 R HA 0.183 4.523 4.340 0.000 0.000 0.310 12 R C 0.156 176.650 176.300 0.323 0.000 1.174 12 R CA -0.685 55.566 56.100 0.253 0.000 1.118 12 R CB 0.002 30.404 30.300 0.171 0.000 1.134 12 R HN 0.270 nan 8.270 nan 0.000 0.524 13 W N 2.778 124.118 121.300 0.066 0.000 1.625 13 W HA 0.141 4.801 4.660 0.000 0.000 0.324 13 W C 0.069 176.644 176.519 0.094 0.000 1.397 13 W CA 0.133 57.554 57.345 0.128 0.000 1.629 13 W CB 0.028 29.545 29.460 0.095 0.000 1.463 13 W HN 0.107 nan 8.180 nan 0.000 0.762 14 V N 1.594 121.750 119.914 0.404 0.000 2.903 14 V HA 0.154 4.274 4.120 0.000 0.000 0.289 14 V C -1.143 175.053 176.094 0.170 0.000 1.355 14 V CA -1.170 61.252 62.300 0.202 0.000 0.953 14 V CB 1.690 33.580 31.823 0.110 0.000 1.102 14 V HN 0.411 nan 8.190 nan 0.000 0.435 15 L N 6.298 127.566 121.223 0.075 0.000 2.309 15 L HA 0.798 5.138 4.340 0.000 0.000 0.282 15 L C -0.851 176.007 176.870 -0.019 0.000 1.036 15 L CA -0.160 54.672 54.840 -0.013 0.000 0.806 15 L CB 1.324 43.294 42.059 -0.149 0.000 1.220 15 L HN 0.834 nan 8.230 nan 0.000 0.429 16 I N 4.442 124.999 120.570 -0.021 0.000 2.908 16 I HA 0.410 4.580 4.170 0.000 0.000 0.300 16 I C -2.245 173.867 176.117 -0.009 0.000 1.385 16 I CA -0.333 60.958 61.300 -0.015 0.000 1.004 16 I CB 2.371 40.365 38.000 -0.010 0.000 1.309 16 I HN 0.754 nan 8.210 nan 0.000 0.449 17 D N 5.529 125.925 120.400 -0.007 0.000 2.633 17 D HA 0.373 5.013 4.640 0.000 0.000 0.198 17 D C -1.771 174.529 176.300 0.001 0.000 1.273 17 D CA -0.173 53.828 54.000 0.001 0.000 0.830 17 D CB 2.070 42.875 40.800 0.009 0.000 1.771 17 D HN 0.689 nan 8.370 nan 0.000 0.547 18 A N 3.760 126.581 122.820 0.002 0.000 3.253 18 A HA 0.344 4.664 4.320 0.000 0.000 0.290 18 A C 0.671 178.259 177.584 0.006 0.000 0.950 18 A CA -0.414 51.624 52.037 0.002 0.000 0.986 18 A CB 0.215 19.214 19.000 -0.002 0.000 1.104 18 A HN 0.483 nan 8.150 nan 0.000 0.481 19 E N -0.410 119.795 120.200 0.009 0.000 2.492 19 E HA -0.081 4.269 4.350 0.000 0.000 0.204 19 E C 1.176 177.782 176.600 0.011 0.000 1.073 19 E CA 1.254 57.661 56.400 0.012 0.000 0.887 19 E CB -0.666 29.043 29.700 0.015 0.000 0.813 19 E HN 0.435 nan 8.360 nan 0.000 0.562 20 G N -0.226 108.579 108.800 0.008 0.000 3.042 20 G HA2 -0.015 3.945 3.960 0.000 0.000 0.212 20 G HA3 -0.015 3.945 3.960 0.000 0.000 0.212 20 G C 0.317 175.221 174.900 0.007 0.000 1.166 20 G CA -0.413 44.692 45.100 0.007 0.000 0.767 20 G HN -0.044 nan 8.290 nan 0.000 0.546 21 K N 0.511 120.916 120.400 0.007 0.000 2.177 21 K HA 0.435 4.755 4.320 0.000 0.000 0.238 21 K C -0.329 176.277 176.600 0.011 0.000 1.015 21 K CA -0.345 55.946 56.287 0.007 0.000 0.922 21 K CB 0.595 33.097 32.500 0.004 0.000 1.127 21 K HN -0.063 nan 8.250 nan 0.000 0.469 22 T N 1.832 116.392 114.554 0.012 0.000 2.743 22 T HA 0.282 4.632 4.350 0.000 0.000 0.293 22 T C 0.624 175.336 174.700 0.020 0.000 0.945 22 T CA -0.817 61.293 62.100 0.017 0.000 1.030 22 T CB -0.000 68.876 68.868 0.015 0.000 0.912 22 T HN 0.472 nan 8.240 nan 0.000 0.483 23 L N 1.511 122.751 121.223 0.028 0.000 2.506 23 L HA 0.497 4.837 4.340 0.000 0.000 0.281 23 L C 1.068 177.958 176.870 0.033 0.000 1.228 23 L CA 0.329 55.189 54.840 0.034 0.000 0.850 23 L CB -0.398 41.692 42.059 0.051 0.000 1.110 23 L HN 0.845 nan 8.230 nan 0.000 0.496 24 G N 2.197 111.014 108.800 0.028 0.000 4.391 24 G HA2 -0.269 3.691 3.960 0.000 0.000 0.210 24 G HA3 -0.269 3.691 3.960 0.000 0.000 0.210 24 G C 1.163 176.070 174.900 0.011 0.000 1.547 24 G CA 0.172 45.285 45.100 0.023 0.000 1.103 24 G HN 0.653 nan 8.290 nan 0.000 0.637 25 R N 0.554 121.059 120.500 0.009 0.000 2.170 25 R HA -0.009 4.331 4.340 0.000 0.000 0.242 25 R C 2.567 178.866 176.300 -0.002 0.000 1.145 25 R CA 1.980 58.081 56.100 0.003 0.000 0.984 25 R CB -0.589 29.713 30.300 0.003 0.000 0.869 25 R HN 0.623 nan 8.270 nan 0.000 0.455 26 L N -0.420 120.804 121.223 0.001 0.000 2.187 26 L HA 0.196 4.536 4.340 0.000 0.000 0.197 26 L C 2.201 179.067 176.870 -0.007 0.000 1.090 26 L CA 1.873 56.711 54.840 -0.004 0.000 0.781 26 L CB -1.120 40.939 42.059 -0.001 0.000 0.956 26 L HN 0.034 nan 8.230 nan 0.000 0.463 27 A N -0.500 122.322 122.820 0.003 0.000 1.909 27 A HA -0.398 3.922 4.320 0.000 0.000 0.221 27 A C 2.423 180.006 177.584 -0.003 0.000 1.223 27 A CA 3.368 55.408 52.037 0.005 0.000 0.658 27 A CB -1.816 17.199 19.000 0.025 0.000 0.831 27 A HN 0.684 nan 8.150 nan 0.000 0.462 28 T N -0.861 113.692 114.554 -0.002 0.000 2.516 28 T HA -0.287 4.064 4.350 0.000 0.000 0.261 28 T C 1.855 176.541 174.700 -0.023 0.000 1.130 28 T CA 2.416 64.510 62.100 -0.009 0.000 1.193 28 T CB -0.462 68.401 68.868 -0.009 0.000 0.864 28 T HN 0.603 nan 8.240 nan 0.000 0.410 29 K N 0.377 120.759 120.400 -0.030 0.000 2.163 29 K HA -0.164 4.156 4.320 0.000 0.000 0.210 29 K C 2.266 178.829 176.600 -0.062 0.000 1.048 29 K CA 2.155 58.413 56.287 -0.048 0.000 0.928 29 K CB -0.553 31.921 32.500 -0.044 0.000 0.716 29 K HN 0.540 nan 8.250 nan 0.000 0.459 30 I N 0.709 121.250 120.570 -0.048 0.000 2.142 30 I HA -0.276 3.894 4.170 0.000 0.000 0.240 30 I C 2.639 178.724 176.117 -0.055 0.000 1.078 30 I CA 1.216 62.482 61.300 -0.056 0.000 1.343 30 I CB -0.609 37.362 38.000 -0.048 0.000 1.046 30 I HN 0.161 nan 8.210 nan 0.000 0.405 31 A N 1.073 123.874 122.820 -0.032 0.000 1.865 31 A HA -0.235 4.085 4.320 0.000 0.000 0.217 31 A C 2.413 179.985 177.584 -0.021 0.000 1.191 31 A CA 2.762 54.791 52.037 -0.015 0.000 0.623 31 A CB -1.369 17.635 19.000 0.007 0.000 0.826 31 A HN 0.450 nan 8.150 nan 0.000 0.444 32 T N 0.136 114.670 114.554 -0.034 0.000 2.680 32 T HA -0.241 4.109 4.350 0.000 0.000 0.268 32 T C 1.772 176.448 174.700 -0.040 0.000 1.033 32 T CA 1.735 63.809 62.100 -0.044 0.000 1.152 32 T CB -0.475 68.358 68.868 -0.058 0.000 0.859 32 T HN 0.255 nan 8.240 nan 0.000 0.452 33 L N 0.614 121.781 121.223 -0.094 0.000 1.976 33 L HA -0.011 4.329 4.340 0.000 0.000 0.209 33 L C 2.207 179.070 176.870 -0.011 0.000 1.071 33 L CA 1.400 56.140 54.840 -0.167 0.000 0.746 33 L CB -0.956 40.988 42.059 -0.193 0.000 0.890 33 L HN 0.143 nan 8.230 nan 0.000 0.432 34 L N 0.065 121.273 121.223 -0.026 0.000 2.071 34 L HA -0.273 4.067 4.340 0.000 0.000 0.244 34 L C 1.327 178.227 176.870 0.050 0.000 1.107 34 L CA 1.997 56.827 54.840 -0.018 0.000 0.838 34 L CB -1.568 40.473 42.059 -0.031 0.000 0.936 34 L HN 0.502 nan 8.230 nan 0.000 0.445 35 R N 0.268 120.812 120.500 0.074 0.000 2.537 35 R HA 0.286 4.626 4.340 0.000 0.000 0.280 35 R C 0.605 176.977 176.300 0.120 0.000 1.058 35 R CA 0.338 56.529 56.100 0.153 0.000 1.057 35 R CB -0.318 30.106 30.300 0.206 0.000 0.973 35 R HN 0.362 nan 8.270 nan 0.000 0.438 36 G N 2.459 111.366 108.800 0.179 0.000 2.843 36 G HA2 -0.092 3.868 3.960 0.000 0.000 0.275 36 G HA3 -0.092 3.868 3.960 0.000 0.000 0.275 36 G C 0.527 175.168 174.900 -0.431 0.000 0.709 36 G CA -0.350 44.737 45.100 -0.021 0.000 2.089 36 G HN 0.731 nan 8.290 nan 0.000 0.571 37 K N 0.707 120.891 120.400 -0.360 0.000 2.356 37 K HA -0.011 4.309 4.320 0.000 0.000 0.195 37 K C 1.874 178.281 176.600 -0.322 0.000 1.037 37 K CA 0.973 56.906 56.287 -0.590 0.000 1.014 37 K CB -0.026 32.253 32.500 -0.367 0.000 0.815 37 K HN 0.575 nan 8.250 nan 0.000 0.507 38 H N -1.227 117.705 119.070 -0.230 0.000 2.439 38 H HA 0.164 4.720 4.556 0.000 0.000 0.299 38 H C 0.309 175.579 175.328 -0.097 0.000 1.033 38 H CA -0.020 55.944 56.048 -0.139 0.000 1.348 38 H CB -0.552 29.159 29.762 -0.085 0.000 1.449 38 H HN -0.076 nan 8.280 nan 0.000 0.544 39 R N 4.385 124.355 120.500 -0.883 0.000 2.402 39 R HA 0.036 4.376 4.340 0.000 0.000 0.331 39 R C -1.891 174.283 176.300 -0.210 0.000 1.040 39 R CA -1.407 54.419 56.100 -0.456 0.000 0.980 39 R CB -0.118 29.886 30.300 -0.493 0.000 0.967 39 R HN 0.209 nan 8.270 nan 0.000 0.440 40 P HA -0.029 nan 4.420 nan 0.000 0.310 40 P C -1.130 176.193 177.300 0.038 0.000 1.512 40 P CA 0.347 63.430 63.100 -0.029 0.000 0.753 40 P CB -0.114 31.577 31.700 -0.016 0.000 1.608 41 D N -0.749 119.690 120.400 0.066 0.000 2.749 41 D HA 0.099 4.739 4.640 0.000 0.000 0.338 41 D C -0.231 176.200 176.300 0.218 0.000 1.236 41 D CA -0.335 53.732 54.000 0.112 0.000 0.845 41 D CB -0.318 40.526 40.800 0.074 0.000 1.080 41 D HN 0.279 nan 8.370 nan 0.000 0.497 42 W N 1.010 122.290 121.300 -0.033 0.000 2.137 42 W HA 0.297 4.957 4.660 0.000 0.000 0.344 42 W C -0.518 175.994 176.519 -0.012 0.000 1.286 42 W CA 0.136 57.462 57.345 -0.032 0.000 1.240 42 W CB 0.910 30.348 29.460 -0.037 0.000 1.141 42 W HN -0.061 nan 8.180 nan 0.000 0.579 43 T N 5.062 119.284 114.554 -0.554 0.000 3.746 43 T HA 0.012 4.362 4.350 0.000 0.000 0.254 43 T C -1.510 172.515 174.700 -1.126 0.000 0.628 43 T CA -0.594 61.101 62.100 -0.675 0.000 1.163 43 T CB 0.832 69.546 68.868 -0.256 0.000 1.083 43 T HN 0.333 nan 8.240 nan 0.000 0.521 44 P HA -0.152 nan 4.420 nan 0.000 0.222 44 P C 0.825 177.842 177.300 -0.472 0.000 1.142 44 P CA 1.337 63.784 63.100 -1.089 0.000 0.788 44 P CB 0.081 31.393 31.700 -0.647 0.000 0.767 45 N N -1.173 117.300 118.700 -0.377 0.000 2.299 45 N HA -0.027 4.713 4.740 0.000 0.000 0.187 45 N C 1.445 176.864 175.510 -0.151 0.000 1.099 45 N CA -0.117 52.812 53.050 -0.203 0.000 0.867 45 N CB -0.887 37.507 38.487 -0.154 0.000 0.974 45 N HN -0.058 nan 8.380 nan 0.000 0.477 46 V N 0.234 120.040 119.914 -0.179 0.000 2.249 46 V HA 0.323 4.443 4.120 0.000 0.000 0.239 46 V C 0.719 176.784 176.094 -0.048 0.000 1.038 46 V CA 1.733 63.975 62.300 -0.095 0.000 1.005 46 V CB -0.724 31.051 31.823 -0.080 0.000 0.646 46 V HN 0.586 nan 8.190 nan 0.000 0.455 47 A N -0.233 122.570 122.820 -0.029 0.000 4.559 47 A HA 0.056 4.376 4.320 0.000 0.000 0.180 47 A C -0.177 177.434 177.584 0.045 0.000 1.163 47 A CA 0.482 52.526 52.037 0.013 0.000 0.913 47 A CB -2.343 16.657 19.000 -0.000 0.000 0.871 47 A HN 1.394 nan 8.150 nan 0.000 0.503 48 M N -1.022 118.629 119.600 0.085 0.000 2.321 48 M HA 0.920 5.400 4.480 0.000 0.000 0.315 48 M C 0.210 176.596 176.300 0.142 0.000 1.052 48 M CA -0.811 54.552 55.300 0.105 0.000 0.936 48 M CB 1.420 34.078 32.600 0.096 0.000 1.639 48 M HN 1.955 nan 8.290 nan 0.000 0.433 49 G N 0.985 109.858 108.800 0.122 0.000 2.328 49 G HA2 0.414 4.374 3.960 0.000 0.000 0.295 49 G HA3 0.414 4.374 3.960 0.000 0.000 0.295 49 G C -2.034 172.948 174.900 0.135 0.000 1.413 49 G CA -1.072 44.114 45.100 0.143 0.000 0.817 49 G HN 0.770 nan 8.290 nan 0.000 0.546 50 D N -0.800 119.700 120.400 0.166 0.000 2.449 50 D HA 0.268 4.909 4.640 0.000 0.000 0.236 50 D C 0.148 176.468 176.300 0.032 0.000 1.149 50 D CA 0.562 54.640 54.000 0.130 0.000 0.878 50 D CB 0.755 41.617 40.800 0.102 0.000 1.198 50 D HN 0.167 nan 8.370 nan 0.000 0.446 51 F N 1.461 121.267 119.950 -0.239 0.000 2.798 51 F HA 0.144 4.671 4.527 0.000 0.000 0.291 51 F C -0.009 175.680 175.800 -0.185 0.000 1.174 51 F CA -0.412 57.300 58.000 -0.482 0.000 1.392 51 F CB -0.062 38.075 39.000 -1.438 0.000 0.966 51 F HN 0.066 nan 8.300 nan 0.000 0.509 52 V N 1.466 121.403 119.914 0.039 0.000 3.023 52 V HA -0.211 3.909 4.120 0.000 0.000 0.274 52 V C 0.189 176.335 176.094 0.087 0.000 1.534 52 V CA 0.342 62.676 62.300 0.056 0.000 1.504 52 V CB -0.661 31.141 31.823 -0.035 0.000 0.849 52 V HN -0.015 nan 8.190 nan 0.000 0.493 53 V N 5.636 125.636 119.914 0.144 0.000 2.525 53 V HA 0.473 4.593 4.120 0.000 0.000 0.299 53 V C -0.256 175.884 176.094 0.076 0.000 1.034 53 V CA -0.644 61.750 62.300 0.156 0.000 0.863 53 V CB 1.878 33.882 31.823 0.303 0.000 0.999 53 V HN 0.583 nan 8.190 nan 0.000 0.423 54 V N 5.603 125.547 119.914 0.051 0.000 2.417 54 V HA 0.612 4.732 4.120 0.000 0.000 0.291 54 V C 0.064 176.223 176.094 0.108 0.000 1.024 54 V CA -0.324 61.999 62.300 0.039 0.000 0.861 54 V CB 1.863 33.683 31.823 -0.005 0.000 0.985 54 V HN 0.667 nan 8.190 nan 0.000 0.436 55 V N 3.096 123.059 119.914 0.083 0.000 3.284 55 V HA 0.475 4.595 4.120 0.000 0.000 0.309 55 V C 0.731 176.871 176.094 0.076 0.000 1.190 55 V CA -1.043 61.326 62.300 0.115 0.000 1.038 55 V CB 1.439 33.306 31.823 0.073 0.000 1.198 55 V HN 1.034 nan 8.190 nan 0.000 0.465 56 N N 0.315 119.061 118.700 0.076 0.000 2.669 56 N HA -0.194 4.546 4.740 0.000 0.000 0.266 56 N C 0.338 175.877 175.510 0.048 0.000 1.024 56 N CA 0.142 53.224 53.050 0.054 0.000 0.766 56 N CB -0.305 38.204 38.487 0.037 0.000 0.898 56 N HN 0.972 nan 8.380 nan 0.000 0.548 57 A N 1.744 124.600 122.820 0.059 0.000 2.297 57 A HA 0.098 4.418 4.320 0.000 0.000 0.279 57 A C 1.097 178.700 177.584 0.032 0.000 1.219 57 A CA 0.708 52.771 52.037 0.042 0.000 0.827 57 A CB -0.010 19.016 19.000 0.044 0.000 1.129 57 A HN 0.858 nan 8.150 nan 0.000 0.511 58 D N -1.779 118.636 120.400 0.024 0.000 3.294 58 D HA -0.352 4.288 4.640 0.000 0.000 0.201 58 D C 0.145 176.457 176.300 0.020 0.000 1.509 58 D CA 1.678 55.691 54.000 0.021 0.000 0.998 58 D CB -0.713 40.099 40.800 0.020 0.000 0.630 58 D HN 0.813 nan 8.370 nan 0.000 0.696 59 K N -1.789 118.622 120.400 0.018 0.000 3.495 59 K HA -0.212 4.108 4.320 0.000 0.000 0.315 59 K C 0.269 176.878 176.600 0.016 0.000 1.301 59 K CA 1.452 57.748 56.287 0.016 0.000 0.985 59 K CB -2.220 30.290 32.500 0.017 0.000 1.244 59 K HN 0.602 nan 8.250 nan 0.000 0.433 60 I N 2.750 123.331 120.570 0.017 0.000 2.533 60 I HA 0.010 4.180 4.170 0.000 0.000 0.284 60 I C 1.370 177.498 176.117 0.018 0.000 1.109 60 I CA -0.250 61.061 61.300 0.018 0.000 1.412 60 I CB 0.395 38.408 38.000 0.022 0.000 1.396 60 I HN -0.096 nan 8.210 nan 0.000 0.543 61 R N 4.184 124.695 120.500 0.017 0.000 2.738 61 R HA 0.407 4.747 4.340 0.000 0.000 0.275 61 R C -0.109 176.204 176.300 0.021 0.000 1.121 61 R CA -0.435 55.675 56.100 0.017 0.000 1.207 61 R CB 0.855 31.163 30.300 0.014 0.000 1.141 61 R HN 0.496 nan 8.270 nan 0.000 0.571 62 V N 1.481 121.408 119.914 0.022 0.000 4.682 62 V HA 0.030 4.150 4.120 0.000 0.000 0.552 62 V C -0.246 175.863 176.094 0.025 0.000 1.694 62 V CA 0.641 62.958 62.300 0.028 0.000 2.718 62 V CB -0.187 31.658 31.823 0.037 0.000 0.661 62 V HN 1.035 nan 8.190 nan 0.000 0.548 63 T N 0.364 114.930 114.554 0.019 0.000 2.963 63 T HA -0.260 4.090 4.350 0.000 0.000 0.498 63 T C 1.254 175.964 174.700 0.016 0.000 0.982 63 T CA 0.940 63.050 62.100 0.016 0.000 1.949 63 T CB -1.571 67.306 68.868 0.015 0.000 1.296 63 T HN 1.968 nan 8.240 nan 0.000 0.458 64 G N 0.981 109.789 108.800 0.015 0.000 2.641 64 G HA2 0.278 4.238 3.960 0.000 0.000 0.310 64 G HA3 0.278 4.238 3.960 0.000 0.000 0.310 64 G C -0.056 174.855 174.900 0.017 0.000 1.291 64 G CA -0.237 44.872 45.100 0.014 0.000 1.133 64 G HN 0.786 nan 8.290 nan 0.000 0.660 65 K N 0.632 121.041 120.400 0.016 0.000 2.258 65 K HA 0.220 4.540 4.320 0.000 0.000 0.284 65 K C 0.034 176.649 176.600 0.024 0.000 1.051 65 K CA -0.332 55.966 56.287 0.018 0.000 0.923 65 K CB 1.454 33.963 32.500 0.015 0.000 1.046 65 K HN 0.327 nan 8.250 nan 0.000 0.474 66 K N 3.936 124.354 120.400 0.029 0.000 3.135 66 K HA 0.240 4.560 4.320 0.000 0.000 0.210 66 K C 0.201 176.820 176.600 0.031 0.000 1.176 66 K CA -0.221 56.090 56.287 0.040 0.000 1.064 66 K CB 0.093 32.626 32.500 0.055 0.000 1.009 66 K HN 0.376 nan 8.250 nan 0.000 0.472 67 L N 1.677 122.914 121.223 0.023 0.000 2.423 67 L HA 0.119 4.459 4.340 0.000 0.000 0.249 67 L C -0.019 176.862 176.870 0.018 0.000 1.276 67 L CA 0.191 55.041 54.840 0.016 0.000 1.199 67 L CB -0.635 41.432 42.059 0.012 0.000 1.407 67 L HN 0.446 nan 8.230 nan 0.000 0.410 68 E N -1.086 119.129 120.200 0.024 0.000 4.047 68 E HA -0.225 4.125 4.350 0.000 0.000 0.340 68 E C 0.992 177.615 176.600 0.038 0.000 0.720 68 E CA 0.392 56.809 56.400 0.029 0.000 1.320 68 E CB -0.581 29.131 29.700 0.019 0.000 1.685 68 E HN 0.619 nan 8.360 nan 0.000 0.416 69 Q N 0.425 120.249 119.800 0.040 0.000 2.302 69 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 69 Q C 0.869 176.903 176.000 0.057 0.000 0.936 69 Q CA 0.827 56.653 55.803 0.039 0.000 0.886 69 Q CB 0.150 28.907 28.738 0.031 0.000 0.986 69 Q HN 0.050 nan 8.270 nan 0.000 0.487 70 K N 1.337 121.789 120.400 0.086 0.000 2.292 70 K HA 0.336 4.656 4.320 0.000 0.000 0.270 70 K C -0.897 175.835 176.600 0.220 0.000 1.062 70 K CA 0.007 56.383 56.287 0.148 0.000 0.916 70 K CB -0.007 32.610 32.500 0.195 0.000 1.166 70 K HN -0.105 nan 8.250 nan 0.000 0.458 71 I N 4.104 124.786 120.570 0.186 0.000 2.525 71 I HA 0.267 4.437 4.170 0.000 0.000 0.301 71 I C -0.630 175.657 176.117 0.283 0.000 0.992 71 I CA -1.183 60.248 61.300 0.218 0.000 1.162 71 I CB 1.142 39.202 38.000 0.100 0.000 1.332 71 I HN 0.494 nan 8.210 nan 0.000 0.458 72 Y N 3.871 124.177 120.300 0.010 0.000 2.919 72 Y HA 0.208 4.758 4.550 0.000 0.000 0.341 72 Y C 1.397 177.325 175.900 0.047 0.000 1.045 72 Y CA -0.807 57.293 58.100 -0.000 0.000 1.218 72 Y CB 0.816 39.287 38.460 0.018 0.000 1.137 72 Y HN 0.565 nan 8.280 nan 0.000 0.577 73 T N 1.094 115.686 114.554 0.063 0.000 2.684 73 T HA -0.191 4.159 4.350 0.000 0.000 0.267 73 T C 1.895 176.634 174.700 0.065 0.000 1.036 73 T CA 1.312 63.446 62.100 0.058 0.000 1.148 73 T CB 0.024 68.885 68.868 -0.012 0.000 0.863 73 T HN 0.477 nan 8.240 nan 0.000 0.436 74 R N 0.142 120.590 120.500 -0.087 0.000 2.751 74 R HA -0.216 4.124 4.340 0.000 0.000 0.149 74 R C 0.099 176.193 176.300 -0.343 0.000 0.571 74 R CA 1.786 57.713 56.100 -0.288 0.000 0.555 74 R CB -1.828 28.177 30.300 -0.492 0.000 0.622 74 R HN 0.515 nan 8.270 nan 0.000 0.382 75 Y N -0.114 120.181 120.300 -0.008 0.000 2.350 75 Y HA 0.383 4.933 4.550 0.000 0.000 0.340 75 Y C 0.495 176.392 175.900 -0.006 0.000 1.006 75 Y CA -0.514 57.587 58.100 0.001 0.000 1.166 75 Y CB 1.590 40.058 38.460 0.014 0.000 1.168 75 Y HN -0.110 nan 8.280 nan 0.000 0.502 76 S N 2.678 118.437 115.700 0.098 0.000 2.664 76 S HA 0.440 4.910 4.470 0.000 0.000 0.262 76 S C 0.962 175.602 174.600 0.067 0.000 1.229 76 S CA -0.189 58.049 58.200 0.064 0.000 1.151 76 S CB -0.070 63.151 63.200 0.034 0.000 1.054 76 S HN 0.986 nan 8.310 nan 0.000 0.483 77 G N 3.186 112.004 108.800 0.030 0.000 2.771 77 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 77 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 77 G C 0.622 175.559 174.900 0.062 0.000 1.331 77 G CA 2.160 47.228 45.100 -0.053 0.000 0.812 77 G HN 1.302 nan 8.290 nan 0.000 0.628 78 Y N -2.780 117.537 120.300 0.028 0.000 2.846 78 Y HA 0.135 4.685 4.550 0.000 0.000 0.338 78 Y C -0.481 175.427 175.900 0.014 0.000 0.883 78 Y CA 0.250 58.361 58.100 0.018 0.000 0.870 78 Y CB -1.178 37.292 38.460 0.017 0.000 1.371 78 Y HN 0.350 nan 8.280 nan 0.000 0.532 79 P HA 0.511 nan 4.420 nan 0.000 0.220 79 P C 1.211 178.589 177.300 0.130 0.000 1.154 79 P CA 1.917 65.210 63.100 0.322 0.000 0.830 79 P CB 0.325 32.193 31.700 0.280 0.000 0.803 80 G N -1.509 107.331 108.800 0.067 0.000 4.225 80 G HA2 0.270 4.230 3.960 0.000 0.000 0.177 80 G HA3 0.270 4.230 3.960 0.000 0.000 0.177 80 G C 0.211 175.121 174.900 0.017 0.000 0.949 80 G CA 0.210 45.333 45.100 0.039 0.000 0.796 80 G HN 0.618 nan 8.290 nan 0.000 0.504 81 G N 0.990 109.789 108.800 -0.001 0.000 2.478 81 G HA2 0.607 4.567 3.960 0.000 0.000 0.317 81 G HA3 0.607 4.567 3.960 0.000 0.000 0.317 81 G C -0.263 174.640 174.900 0.004 0.000 1.259 81 G CA -0.688 44.408 45.100 -0.007 0.000 0.933 81 G HN 0.702 nan 8.290 nan 0.000 0.478 82 L N 0.889 122.123 121.223 0.018 0.000 2.828 82 L HA 0.457 4.797 4.340 0.000 0.000 0.233 82 L C 0.761 177.661 176.870 0.050 0.000 1.250 82 L CA -1.762 53.100 54.840 0.036 0.000 1.125 82 L CB -0.054 42.022 42.059 0.029 0.000 1.432 82 L HN 0.556 nan 8.230 nan 0.000 0.444 83 K N 2.564 122.994 120.400 0.050 0.000 2.434 83 K HA -0.094 4.226 4.320 0.000 0.000 0.266 83 K C -0.461 176.193 176.600 0.090 0.000 1.096 83 K CA 0.806 57.120 56.287 0.045 0.000 1.182 83 K CB 0.338 32.844 32.500 0.010 0.000 0.813 83 K HN 0.673 nan 8.250 nan 0.000 0.490 84 K N 5.059 125.497 120.400 0.063 0.000 2.118 84 K HA 0.535 4.855 4.320 0.000 0.000 0.254 84 K C -0.245 176.402 176.600 0.078 0.000 0.961 84 K CA -0.791 55.550 56.287 0.089 0.000 0.876 84 K CB 1.302 33.840 32.500 0.063 0.000 1.077 84 K HN 0.435 nan 8.250 nan 0.000 0.440 85 I N 2.524 123.169 120.570 0.125 0.000 2.571 85 I HA 0.289 4.459 4.170 0.000 0.000 0.289 85 I C -2.490 173.683 176.117 0.093 0.000 1.115 85 I CA -2.425 58.923 61.300 0.079 0.000 1.045 85 I CB 2.504 40.536 38.000 0.054 0.000 1.238 85 I HN 0.446 nan 8.210 nan 0.000 0.424 86 P HA 0.243 nan 4.420 nan 0.000 0.278 86 P C 0.787 178.044 177.300 -0.071 0.000 1.258 86 P CA -0.512 62.606 63.100 0.030 0.000 0.811 86 P CB 1.928 33.641 31.700 0.021 0.000 1.063 87 L N 0.975 122.155 121.223 -0.073 0.000 1.951 87 L HA -0.274 4.066 4.340 0.000 0.000 0.222 87 L C 2.578 179.383 176.870 -0.108 0.000 1.078 87 L CA 2.070 56.819 54.840 -0.152 0.000 0.778 87 L CB -0.821 41.211 42.059 -0.044 0.000 0.893 87 L HN 0.497 nan 8.230 nan 0.000 0.436 88 E N -0.562 119.609 120.200 -0.048 0.000 2.217 88 E HA -0.356 3.994 4.350 0.000 0.000 0.219 88 E C 2.145 178.724 176.600 -0.035 0.000 1.070 88 E CA 1.789 58.171 56.400 -0.030 0.000 0.889 88 E CB -0.218 29.473 29.700 -0.016 0.000 0.768 88 E HN 0.333 nan 8.360 nan 0.000 0.465 89 K N 0.455 120.829 120.400 -0.044 0.000 1.971 89 K HA -0.150 4.170 4.320 0.000 0.000 0.221 89 K C 2.228 178.816 176.600 -0.020 0.000 1.050 89 K CA 1.695 57.963 56.287 -0.032 0.000 0.967 89 K CB -0.572 31.905 32.500 -0.038 0.000 0.733 89 K HN 0.210 nan 8.250 nan 0.000 0.445 90 M N 0.933 120.497 119.600 -0.060 0.000 2.116 90 M HA -0.255 4.225 4.480 0.000 0.000 0.255 90 M C 2.350 178.651 176.300 0.001 0.000 1.075 90 M CA 1.654 56.934 55.300 -0.033 0.000 1.087 90 M CB -0.711 31.794 32.600 -0.158 0.000 1.340 90 M HN 0.112 nan 8.290 nan 0.000 0.402 91 L N -0.086 121.120 121.223 -0.029 0.000 1.956 91 L HA -0.242 4.098 4.340 0.000 0.000 0.216 91 L C 2.898 179.780 176.870 0.019 0.000 1.073 91 L CA 1.639 56.476 54.840 -0.006 0.000 0.762 91 L CB -1.077 40.974 42.059 -0.013 0.000 0.889 91 L HN 0.352 nan 8.230 nan 0.000 0.433 92 A N -0.865 121.963 122.820 0.012 0.000 1.821 92 A HA -0.176 4.144 4.320 0.000 0.000 0.215 92 A C 1.563 179.166 177.584 0.031 0.000 1.216 92 A CA 1.700 53.746 52.037 0.014 0.000 0.615 92 A CB -0.993 18.007 19.000 0.000 0.000 0.862 92 A HN 0.345 nan 8.150 nan 0.000 0.450 93 T N 1.453 116.025 114.554 0.031 0.000 2.765 93 T HA 0.263 4.613 4.350 0.000 0.000 0.284 93 T C 0.344 175.193 174.700 0.248 0.000 0.946 93 T CA 0.479 62.595 62.100 0.026 0.000 1.185 93 T CB -1.337 67.516 68.868 -0.026 0.000 0.887 93 T HN 0.751 nan 8.240 nan 0.000 0.532 94 H N 4.276 123.341 119.070 -0.007 0.000 1.787 94 H HA -0.136 4.420 4.556 0.000 0.000 0.291 94 H C -2.419 172.908 175.328 -0.000 0.000 0.727 94 H CA -0.660 55.389 56.048 0.002 0.000 0.990 94 H CB -0.498 29.270 29.762 0.009 0.000 1.419 94 H HN 0.453 nan 8.280 nan 0.000 0.230 95 P HA -0.154 nan 4.420 nan 0.000 0.239 95 P C 1.075 178.351 177.300 -0.039 0.000 1.215 95 P CA 1.220 64.323 63.100 0.004 0.000 0.654 95 P CB 0.289 32.000 31.700 0.019 0.000 1.146 96 E N -0.385 119.804 120.200 -0.019 0.000 4.538 96 E HA -0.379 3.971 4.350 0.000 0.000 0.191 96 E C 1.621 178.187 176.600 -0.057 0.000 1.340 96 E CA 2.054 58.428 56.400 -0.042 0.000 2.244 96 E CB -2.463 27.198 29.700 -0.064 0.000 1.902 96 E HN 0.273 nan 8.360 nan 0.000 0.316 97 R N 1.381 121.829 120.500 -0.087 0.000 2.133 97 R HA -0.169 4.171 4.340 0.000 0.000 0.245 97 R C 2.767 179.094 176.300 0.044 0.000 1.137 97 R CA 2.896 58.943 56.100 -0.089 0.000 0.947 97 R CB -0.931 29.322 30.300 -0.079 0.000 0.865 97 R HN 0.345 nan 8.270 nan 0.000 0.437 98 V N 1.494 121.452 119.914 0.075 0.000 2.265 98 V HA -0.364 3.756 4.120 0.000 0.000 0.259 98 V C 2.301 178.494 176.094 0.165 0.000 1.084 98 V CA 2.292 64.668 62.300 0.127 0.000 1.076 98 V CB -0.798 31.047 31.823 0.037 0.000 0.680 98 V HN 0.383 nan 8.190 nan 0.000 0.452 99 L N -0.379 120.892 121.223 0.079 0.000 2.068 99 L HA -0.076 4.264 4.340 0.000 0.000 0.204 99 L C 2.584 179.492 176.870 0.065 0.000 1.076 99 L CA 1.925 56.801 54.840 0.061 0.000 0.753 99 L CB -0.920 41.147 42.059 0.013 0.000 0.910 99 L HN 0.491 nan 8.230 nan 0.000 0.439 100 E N -0.661 119.548 120.200 0.017 0.000 2.055 100 E HA -0.305 4.045 4.350 0.000 0.000 0.209 100 E C 2.045 178.749 176.600 0.174 0.000 1.036 100 E CA 1.882 58.305 56.400 0.037 0.000 0.849 100 E CB -0.282 29.395 29.700 -0.038 0.000 0.767 100 E HN 0.545 nan 8.360 nan 0.000 0.461 101 H N -0.141 119.042 119.070 0.187 0.000 2.319 101 H HA -0.142 4.414 4.556 0.000 0.000 0.297 101 H C 2.176 177.560 175.328 0.094 0.000 1.097 101 H CA 1.508 57.630 56.048 0.123 0.000 1.285 101 H CB -0.578 29.268 29.762 0.141 0.000 1.368 101 H HN 0.264 nan 8.280 nan 0.000 0.495 102 A N 0.648 123.605 122.820 0.229 0.000 2.032 102 A HA -0.143 4.177 4.320 0.000 0.000 0.221 102 A C 2.815 180.465 177.584 0.110 0.000 1.165 102 A CA 1.942 54.059 52.037 0.134 0.000 0.645 102 A CB -0.692 18.375 19.000 0.112 0.000 0.807 102 A HN 0.252 nan 8.150 nan 0.000 0.453 103 V N -0.767 119.234 119.914 0.146 0.000 2.446 103 V HA -0.148 3.972 4.120 0.000 0.000 0.244 103 V C 2.312 178.527 176.094 0.200 0.000 1.039 103 V CA 1.878 64.265 62.300 0.145 0.000 1.045 103 V CB -0.705 31.183 31.823 0.109 0.000 0.681 103 V HN 0.515 nan 8.190 nan 0.000 0.459 104 K N 0.914 121.477 120.400 0.271 0.000 2.015 104 K HA -0.177 4.143 4.320 0.000 0.000 0.216 104 K C 1.824 178.436 176.600 0.019 0.000 1.052 104 K CA 1.762 58.090 56.287 0.069 0.000 0.937 104 K CB -0.742 31.622 32.500 -0.225 0.000 0.719 104 K HN 0.543 nan 8.250 nan 0.000 0.446 105 G N -0.079 108.732 108.800 0.017 0.000 3.229 105 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 105 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 105 G C 0.827 175.733 174.900 0.009 0.000 1.256 105 G CA 0.192 45.288 45.100 -0.006 0.000 1.042 105 G HN 0.195 nan 8.290 nan 0.000 0.497 106 M N -1.014 118.604 119.600 0.030 0.000 2.180 106 M HA 0.302 4.782 4.480 0.000 0.000 0.289 106 M C 0.458 176.781 176.300 0.037 0.000 1.089 106 M CA 0.228 55.545 55.300 0.029 0.000 1.120 106 M CB 0.335 32.955 32.600 0.034 0.000 1.864 106 M HN -0.025 nan 8.290 nan 0.000 0.636 107 L N 4.163 125.419 121.223 0.055 0.000 2.326 107 L HA 0.315 4.655 4.340 0.000 0.000 0.278 107 L C -1.712 175.181 176.870 0.039 0.000 1.092 107 L CA -1.618 53.259 54.840 0.062 0.000 0.810 107 L CB 0.531 42.653 42.059 0.105 0.000 1.153 107 L HN -0.057 nan 8.230 nan 0.000 0.439 108 P HA -0.069 nan 4.420 nan 0.000 0.267 108 P C -0.094 177.211 177.300 0.008 0.000 1.195 108 P CA -0.103 63.014 63.100 0.029 0.000 0.773 108 P CB 0.452 32.180 31.700 0.047 0.000 0.837 109 K N 1.205 121.602 120.400 -0.006 0.000 2.283 109 K HA 0.008 4.328 4.320 0.000 0.000 0.202 109 K C 1.253 177.840 176.600 -0.022 0.000 1.048 109 K CA 0.581 56.854 56.287 -0.022 0.000 0.948 109 K CB -0.717 31.769 32.500 -0.024 0.000 0.742 109 K HN 0.491 nan 8.250 nan 0.000 0.458 110 G N 2.044 110.837 108.800 -0.012 0.000 2.631 110 G HA2 0.095 4.055 3.960 0.000 0.000 0.271 110 G HA3 0.095 4.055 3.960 0.000 0.000 0.271 110 G C -1.850 173.042 174.900 -0.013 0.000 1.302 110 G CA -1.153 43.939 45.100 -0.013 0.000 1.002 110 G HN -0.046 nan 8.290 nan 0.000 0.519 111 P HA -0.028 nan 4.420 nan 0.000 0.228 111 P C 1.695 178.993 177.300 -0.004 0.000 1.151 111 P CA 0.139 63.233 63.100 -0.010 0.000 0.770 111 P CB 0.186 31.880 31.700 -0.010 0.000 0.786 112 L N -0.331 120.890 121.223 -0.004 0.000 2.062 112 L HA 0.168 4.508 4.340 0.000 0.000 0.202 112 L C 2.392 179.272 176.870 0.016 0.000 1.079 112 L CA 2.118 56.959 54.840 0.002 0.000 0.755 112 L CB -1.646 40.411 42.059 -0.003 0.000 0.913 112 L HN -0.057 nan 8.230 nan 0.000 0.445 113 G N -0.814 108.000 108.800 0.023 0.000 2.485 113 G HA2 -0.334 3.626 3.960 0.000 0.000 0.221 113 G HA3 -0.334 3.626 3.960 0.000 0.000 0.221 113 G C 1.804 176.733 174.900 0.049 0.000 1.115 113 G CA 0.995 46.119 45.100 0.040 0.000 0.751 113 G HN 0.378 nan 8.290 nan 0.000 0.567 114 R N -0.061 120.451 120.500 0.021 0.000 2.073 114 R HA 0.085 4.425 4.340 0.000 0.000 0.229 114 R C 2.600 178.934 176.300 0.056 0.000 1.120 114 R CA 1.027 57.138 56.100 0.018 0.000 0.967 114 R CB -0.256 30.038 30.300 -0.010 0.000 0.862 114 R HN 0.308 nan 8.270 nan 0.000 0.436 115 R N 0.366 120.881 120.500 0.025 0.000 2.092 115 R HA -0.062 4.278 4.340 0.000 0.000 0.231 115 R C 2.228 178.515 176.300 -0.021 0.000 1.119 115 R CA 1.210 57.312 56.100 0.003 0.000 0.970 115 R CB -0.176 30.119 30.300 -0.009 0.000 0.864 115 R HN 0.255 nan 8.270 nan 0.000 0.440 116 L N -0.373 120.850 121.223 -0.000 0.000 2.083 116 L HA -0.170 4.170 4.340 0.000 0.000 0.209 116 L C 2.211 179.060 176.870 -0.036 0.000 1.083 116 L CA 1.046 55.866 54.840 -0.034 0.000 0.752 116 L CB -0.414 41.654 42.059 0.015 0.000 0.899 116 L HN 0.222 nan 8.230 nan 0.000 0.433 117 F N 1.029 120.917 119.950 -0.104 0.000 2.365 117 F HA -0.162 4.365 4.527 0.000 0.000 0.300 117 F C 2.247 177.963 175.800 -0.139 0.000 1.090 117 F CA 1.260 59.195 58.000 -0.110 0.000 1.408 117 F CB -0.122 38.828 39.000 -0.083 0.000 1.060 117 F HN -0.100 nan 8.300 nan 0.000 0.534 118 K N -0.350 120.034 120.400 -0.028 0.000 2.365 118 K HA -0.078 4.242 4.320 0.000 0.000 0.199 118 K C 2.037 178.452 176.600 -0.308 0.000 1.045 118 K CA 0.335 56.551 56.287 -0.117 0.000 0.962 118 K CB 0.029 32.492 32.500 -0.061 0.000 0.759 118 K HN 0.161 nan 8.250 nan 0.000 0.469 119 R N 0.768 121.011 120.500 -0.427 0.000 2.055 119 R HA 0.036 4.376 4.340 0.000 0.000 0.226 119 R C 1.044 177.033 176.300 -0.518 0.000 1.135 119 R CA 0.157 55.841 56.100 -0.693 0.000 0.959 119 R CB -0.904 28.970 30.300 -0.711 0.000 0.854 119 R HN 0.136 nan 8.270 nan 0.000 0.431 120 L N 2.785 123.736 121.223 -0.454 0.000 2.653 120 L HA -0.123 4.217 4.340 0.000 0.000 0.288 120 L C -0.088 176.553 176.870 -0.383 0.000 1.243 120 L CA 0.955 55.550 54.840 -0.409 0.000 0.906 120 L CB -0.029 41.692 42.059 -0.563 0.000 1.154 120 L HN 0.018 nan 8.230 nan 0.000 0.498 121 K N 4.119 124.359 120.400 -0.266 0.000 2.723 121 K HA 0.412 4.732 4.320 0.000 0.000 0.229 121 K C -1.443 174.928 176.600 -0.382 0.000 1.022 121 K CA -0.358 55.731 56.287 -0.329 0.000 1.045 121 K CB 0.900 33.285 32.500 -0.193 0.000 1.227 121 K HN 0.340 nan 8.250 nan 0.000 0.516 122 V N 5.055 124.678 119.914 -0.486 0.000 2.539 122 V HA 0.555 4.675 4.120 0.000 0.000 0.292 122 V C -0.765 174.994 176.094 -0.558 0.000 1.045 122 V CA -0.421 61.661 62.300 -0.364 0.000 0.945 122 V CB 0.930 32.619 31.823 -0.224 0.000 0.993 122 V HN 0.598 nan 8.190 nan 0.000 0.464 123 Y N 1.263 121.542 120.300 -0.035 0.000 2.609 123 Y HA 0.663 5.213 4.550 0.000 0.000 0.342 123 Y C 0.316 176.216 175.900 0.000 0.000 1.058 123 Y CA -0.994 57.098 58.100 -0.013 0.000 1.055 123 Y CB 1.957 40.421 38.460 0.006 0.000 1.292 123 Y HN 0.537 nan 8.280 nan 0.000 0.476 124 A N 1.333 124.268 122.820 0.191 0.000 3.094 124 A HA 0.566 4.886 4.320 0.000 0.000 0.288 124 A C 0.593 178.242 177.584 0.107 0.000 1.519 124 A CA 0.314 52.418 52.037 0.112 0.000 1.227 124 A CB -1.197 17.854 19.000 0.085 0.000 1.175 124 A HN 0.907 nan 8.150 nan 0.000 0.568 125 G N 1.340 110.207 108.800 0.112 0.000 2.783 125 G HA2 0.516 4.476 3.960 0.000 0.000 0.182 125 G HA3 0.516 4.476 3.960 0.000 0.000 0.182 125 G C -2.054 172.877 174.900 0.052 0.000 1.516 125 G CA -1.034 44.111 45.100 0.075 0.000 1.079 125 G HN 0.456 nan 8.290 nan 0.000 0.573 126 P HA 0.158 nan 4.420 nan 0.000 0.271 126 P C -1.009 176.314 177.300 0.039 0.000 1.233 126 P CA 0.665 63.794 63.100 0.049 0.000 0.795 126 P CB 0.423 32.147 31.700 0.039 0.000 0.936 127 D N -1.240 119.196 120.400 0.059 0.000 5.347 127 D HA -0.069 4.571 4.640 0.000 0.000 0.225 127 D C -0.478 175.770 176.300 -0.086 0.000 1.639 127 D CA 0.179 54.181 54.000 0.004 0.000 1.342 127 D CB -1.329 39.441 40.800 -0.050 0.000 0.508 127 D HN 0.629 nan 8.370 nan 0.000 0.247 128 H N 1.187 120.119 119.070 -0.230 0.000 2.351 128 H HA 0.389 4.945 4.556 0.000 0.000 0.232 128 H C -2.668 172.478 175.328 -0.305 0.000 1.452 128 H CA -1.984 53.798 56.048 -0.444 0.000 1.236 128 H CB -0.034 29.631 29.762 -0.161 0.000 1.579 128 H HN 0.103 nan 8.280 nan 0.000 0.535 129 P HA -0.033 nan 4.420 nan 0.000 0.254 129 P C 0.414 177.646 177.300 -0.115 0.000 1.467 129 P CA 1.014 63.936 63.100 -0.297 0.000 1.281 129 P CB -0.408 31.172 31.700 -0.201 0.000 1.754 130 H N 1.099 120.025 119.070 -0.241 0.000 2.358 130 H HA 0.108 4.664 4.556 0.000 0.000 0.165 130 H C -0.979 174.320 175.328 -0.049 0.000 1.039 130 H CA -0.064 55.953 56.048 -0.051 0.000 0.690 130 H CB 0.075 29.906 29.762 0.115 0.000 1.125 130 H HN 0.287 nan 8.280 nan 0.000 0.480 131 Q N 0.135 119.873 119.800 -0.104 0.000 2.297 131 Q HA 0.739 5.079 4.340 0.000 0.000 0.268 131 Q C -0.066 175.787 176.000 -0.245 0.000 1.045 131 Q CA 0.035 55.722 55.803 -0.193 0.000 0.861 131 Q CB 2.310 31.152 28.738 0.173 0.000 1.344 131 Q HN 0.327 nan 8.270 nan 0.000 0.452 132 A N 1.385 123.998 122.820 -0.346 0.000 2.427 132 A HA 0.108 4.428 4.320 0.000 0.000 0.225 132 A C 0.220 177.654 177.584 -0.251 0.000 1.257 132 A CA 0.154 52.032 52.037 -0.266 0.000 0.985 132 A CB 0.728 19.560 19.000 -0.280 0.000 1.136 132 A HN 0.606 nan 8.150 nan 0.000 0.538 133 Q N 0.944 120.544 119.800 -0.333 0.000 3.825 133 Q HA 0.181 4.521 4.340 0.000 0.000 0.218 133 Q C -1.015 174.873 176.000 -0.186 0.000 0.882 133 Q CA -0.409 55.244 55.803 -0.251 0.000 0.766 133 Q CB 0.435 28.996 28.738 -0.294 0.000 1.497 133 Q HN 0.594 nan 8.270 nan 0.000 0.428 134 R N 1.606 122.064 120.500 -0.070 0.000 2.248 134 R HA 0.345 4.685 4.340 0.000 0.000 0.337 134 R C -2.187 174.110 176.300 -0.006 0.000 1.085 134 R CA -1.049 55.038 56.100 -0.021 0.000 0.934 134 R CB 0.415 30.696 30.300 -0.032 0.000 1.034 134 R HN 0.112 nan 8.270 nan 0.000 0.465 135 P HA 0.080 nan 4.420 nan 0.000 0.221 135 P C -0.768 176.548 177.300 0.026 0.000 1.854 135 P CA -0.458 62.662 63.100 0.033 0.000 0.985 135 P CB 0.253 31.992 31.700 0.065 0.000 1.711 136 E N 1.729 121.930 120.200 0.002 0.000 3.691 136 E HA -0.199 4.151 4.350 0.000 0.000 0.274 136 E C -0.275 176.326 176.600 0.002 0.000 0.807 136 E CA 0.773 57.168 56.400 -0.008 0.000 0.979 136 E CB 0.208 29.897 29.700 -0.019 0.000 0.904 136 E HN 0.239 nan 8.360 nan 0.000 0.568 137 K N 4.046 124.447 120.400 0.001 0.000 2.118 137 K HA 0.331 4.651 4.320 0.000 0.000 0.254 137 K C -0.300 176.294 176.600 -0.010 0.000 0.961 137 K CA -0.659 55.626 56.287 -0.003 0.000 0.876 137 K CB 0.745 33.239 32.500 -0.011 0.000 1.077 137 K HN 0.494 nan 8.250 nan 0.000 0.440 138 L N 3.085 124.301 121.223 -0.010 0.000 2.843 138 L HA 0.382 4.722 4.340 0.000 0.000 0.234 138 L C -0.125 176.736 176.870 -0.015 0.000 1.264 138 L CA -0.151 54.683 54.840 -0.010 0.000 1.052 138 L CB 0.483 42.539 42.059 -0.006 0.000 1.372 138 L HN 0.883 nan 8.230 nan 0.000 0.466 139 E N 0.000 120.187 120.200 -0.021 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440