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 1raa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 175.982 176.300 -0.531 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 T N 2.601 116.947 114.554 -0.347 0.000 3.066 2 T HA 0.251 4.600 4.350 -0.000 0.000 0.358 2 T C -1.459 173.113 174.700 -0.214 0.000 1.838 2 T CA -0.533 61.303 62.100 -0.440 0.000 1.057 2 T CB 0.404 68.973 68.868 -0.498 0.000 1.814 2 T HN 0.985 nan 8.240 nan 0.000 0.515 3 H N 1.970 121.003 119.070 -0.061 0.000 3.098 3 H HA -0.110 4.446 4.556 -0.000 0.000 0.281 3 H C 0.392 175.712 175.328 -0.012 0.000 0.881 3 H CA 0.850 56.880 56.048 -0.031 0.000 1.368 3 H CB 0.361 30.108 29.762 -0.026 0.000 1.187 3 H HN 0.502 nan 8.280 nan 0.000 0.573 4 D N 1.142 121.606 120.400 0.107 0.000 2.818 4 D HA 0.089 4.729 4.640 -0.000 0.000 0.250 4 D C 0.503 176.835 176.300 0.055 0.000 1.496 4 D CA 1.106 55.146 54.000 0.067 0.000 1.192 4 D CB 0.136 40.962 40.800 0.044 0.000 0.963 4 D HN 0.845 nan 8.370 nan 0.000 0.259 5 N N -0.564 118.158 118.700 0.036 0.000 6.884 5 N HA -0.236 4.504 4.740 -0.000 0.000 0.419 5 N C -0.688 174.832 175.510 0.017 0.000 0.937 5 N CA 1.337 54.399 53.050 0.019 0.000 1.199 5 N CB -0.652 37.839 38.487 0.008 0.000 0.842 5 N HN 0.316 nan 8.380 nan 0.000 0.253 6 K N -1.222 119.185 120.400 0.012 0.000 2.558 6 K HA 0.388 4.708 4.320 -0.000 0.000 0.215 6 K C 1.378 177.984 176.600 0.010 0.000 1.298 6 K CA 0.335 56.629 56.287 0.011 0.000 1.008 6 K CB 0.082 32.587 32.500 0.008 0.000 1.073 6 K HN 0.451 nan 8.250 nan 0.000 0.606 7 L N -0.431 120.798 121.223 0.009 0.000 2.201 7 L HA 0.070 4.410 4.340 -0.000 0.000 0.212 7 L C 0.974 177.853 176.870 0.015 0.000 1.105 7 L CA 1.243 56.089 54.840 0.009 0.000 0.775 7 L CB -0.889 41.174 42.059 0.007 0.000 0.913 7 L HN 0.271 nan 8.230 nan 0.000 0.440 8 Q N 0.586 120.397 119.800 0.018 0.000 3.345 8 Q HA 0.533 4.873 4.340 -0.000 0.000 0.204 8 Q C -0.513 175.503 176.000 0.027 0.000 0.847 8 Q CA -0.391 55.427 55.803 0.025 0.000 0.780 8 Q CB -0.134 nan 28.738 nan 0.000 1.426 8 Q HN 0.116 nan 8.270 nan 0.000 0.460 9 V N 0.781 120.710 119.914 0.025 0.000 3.209 9 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 9 V C 0.725 176.842 176.094 0.039 0.000 1.127 9 V CA 0.733 63.050 62.300 0.029 0.000 1.235 9 V CB 1.399 33.236 31.823 0.024 0.000 0.987 9 V HN 0.945 nan 8.190 nan 0.000 0.499 10 E N 0.918 121.147 120.200 0.048 0.000 2.446 10 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 10 E C -0.294 176.346 176.600 0.066 0.000 0.955 10 E CA -0.667 55.770 56.400 0.061 0.000 0.842 10 E CB 1.796 31.542 29.700 0.076 0.000 1.504 10 E HN 1.062 nan 8.360 nan 0.000 0.438 11 A N 1.920 124.793 122.820 0.088 0.000 1.840 11 A HA -0.133 4.187 4.320 -0.000 0.000 0.341 11 A C 0.356 178.050 177.584 0.184 0.000 0.784 11 A CA 1.205 53.328 52.037 0.144 0.000 1.538 11 A CB -1.836 17.265 19.000 0.170 0.000 0.619 11 A HN 0.441 nan 8.150 nan 0.000 0.209 12 I N -0.096 120.549 120.570 0.124 0.000 2.834 12 I HA 0.709 4.879 4.170 -0.000 0.000 0.305 12 I C 0.181 176.310 176.117 0.020 0.000 1.008 12 I CA -1.006 60.337 61.300 0.071 0.000 1.273 12 I CB 1.370 39.366 38.000 -0.006 0.000 1.432 12 I HN 0.592 nan 8.210 nan 0.000 0.557 13 K N 4.641 124.985 120.400 -0.095 0.000 2.358 13 K HA 0.481 4.801 4.320 -0.000 0.000 0.260 13 K C -0.466 176.007 176.600 -0.212 0.000 0.956 13 K CA -0.697 55.368 56.287 -0.370 0.000 0.834 13 K CB 1.152 33.323 32.500 -0.547 0.000 1.102 13 K HN 0.871 nan 8.250 nan 0.000 0.431 14 R N 2.426 122.811 120.500 -0.192 0.000 1.360 14 R HA -0.147 4.193 4.340 -0.000 0.000 0.404 14 R C -0.708 175.444 176.300 -0.247 0.000 1.330 14 R CA 1.341 57.392 56.100 -0.081 0.000 1.252 14 R CB -1.371 28.930 30.300 0.002 0.000 3.563 14 R HN 1.329 nan 8.270 nan 0.000 0.484 15 G N 1.837 110.339 108.800 -0.496 0.000 2.352 15 G HA2 0.177 4.137 3.960 -0.000 0.000 0.283 15 G HA3 0.177 4.137 3.960 -0.000 0.000 0.283 15 G C -1.346 173.219 174.900 -0.558 0.000 1.308 15 G CA -0.219 44.433 45.100 -0.746 0.000 0.892 15 G HN 0.635 nan 8.290 nan 0.000 0.504 16 T N -0.239 114.090 114.554 -0.375 0.000 2.855 16 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 16 T C -0.655 173.986 174.700 -0.099 0.000 1.007 16 T CA -0.416 61.574 62.100 -0.183 0.000 1.009 16 T CB 1.923 70.702 68.868 -0.148 0.000 0.983 16 T HN 0.849 nan 8.240 nan 0.000 0.455 17 V N 3.912 123.800 119.914 -0.043 0.000 2.409 17 V HA 0.406 4.526 4.120 -0.000 0.000 0.290 17 V C -0.819 175.271 176.094 -0.007 0.000 1.017 17 V CA -0.803 61.484 62.300 -0.020 0.000 0.841 17 V CB 1.217 33.041 31.823 0.001 0.000 1.003 17 V HN 0.732 nan 8.190 nan 0.000 0.426 18 I N 4.640 125.202 120.570 -0.013 0.000 2.297 18 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 18 I C -0.008 176.114 176.117 0.008 0.000 1.033 18 I CA 0.274 61.571 61.300 -0.006 0.000 1.253 18 I CB 0.981 38.965 38.000 -0.025 0.000 1.396 18 I HN 0.599 nan 8.210 nan 0.000 0.476 19 D N 3.080 123.500 120.400 0.032 0.000 2.423 19 D HA 0.456 5.095 4.640 -0.000 0.000 0.235 19 D C -0.214 176.139 176.300 0.088 0.000 1.011 19 D CA -0.467 53.560 54.000 0.045 0.000 0.963 19 D CB 0.743 41.582 40.800 0.066 0.000 1.349 19 D HN 0.505 nan 8.370 nan 0.000 0.508 20 H N 0.091 119.171 119.070 0.018 0.000 2.819 20 H HA -0.122 4.434 4.556 -0.000 0.000 0.315 20 H C -0.564 174.779 175.328 0.026 0.000 1.242 20 H CA 0.208 56.269 56.048 0.021 0.000 1.157 20 H CB -1.002 28.771 29.762 0.019 0.000 1.451 20 H HN 0.219 nan 8.280 nan 0.000 0.430 21 I N 0.408 120.918 120.570 -0.100 0.000 2.529 21 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 21 I C -0.780 175.301 176.117 -0.060 0.000 1.082 21 I CA -1.972 59.311 61.300 -0.029 0.000 1.406 21 I CB 0.646 38.637 38.000 -0.015 0.000 1.405 21 I HN 0.116 nan 8.210 nan 0.000 0.548 22 P HA -0.149 nan 4.420 nan 0.000 0.214 22 P C -0.426 176.871 177.300 -0.006 0.000 1.169 22 P CA 2.059 65.172 63.100 0.022 0.000 0.908 22 P CB 0.290 32.028 31.700 0.063 0.000 0.791 23 A N -3.196 119.630 122.820 0.010 0.000 1.772 23 A HA 0.179 4.498 4.320 -0.000 0.000 0.252 23 A C -0.351 177.253 177.584 0.033 0.000 0.832 23 A CA -0.386 51.654 52.037 0.006 0.000 0.593 23 A CB -0.485 18.518 19.000 0.005 0.000 0.879 23 A HN 0.125 nan 8.150 nan 0.000 0.329 24 Q N 0.035 119.858 119.800 0.038 0.000 2.348 24 Q HA -0.235 4.105 4.340 -0.000 0.000 0.221 24 Q C 0.899 176.952 176.000 0.089 0.000 0.735 24 Q CA 1.762 57.601 55.803 0.060 0.000 1.351 24 Q CB -1.537 27.229 28.738 0.046 0.000 1.640 24 Q HN 1.022 nan 8.270 nan 0.000 0.667 25 I N -1.359 119.260 120.570 0.081 0.000 3.427 25 I HA 0.011 4.181 4.170 -0.000 0.000 0.288 25 I C 2.331 178.488 176.117 0.068 0.000 1.249 25 I CA 1.307 62.660 61.300 0.090 0.000 1.421 25 I CB -1.022 37.040 38.000 0.103 0.000 1.086 25 I HN 0.217 nan 8.210 nan 0.000 0.448 26 G N 1.333 110.176 108.800 0.072 0.000 2.511 26 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 26 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 26 G C 1.634 176.579 174.900 0.076 0.000 1.218 26 G CA 0.609 45.747 45.100 0.063 0.000 0.788 26 G HN 0.291 nan 8.290 nan 0.000 0.560 27 F N 1.797 121.742 119.950 -0.007 0.000 2.126 27 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 27 F C 2.728 178.514 175.800 -0.022 0.000 1.096 27 F CA 1.864 59.857 58.000 -0.012 0.000 1.255 27 F CB -0.127 38.865 39.000 -0.013 0.000 0.997 27 F HN 0.054 nan 8.300 nan 0.000 0.479 28 K N 0.185 120.549 120.400 -0.059 0.000 2.044 28 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 28 K C 2.109 178.566 176.600 -0.238 0.000 1.049 28 K CA 2.044 58.225 56.287 -0.177 0.000 0.927 28 K CB -0.573 31.872 32.500 -0.092 0.000 0.713 28 K HN 0.350 nan 8.250 nan 0.000 0.443 29 L N 0.662 121.819 121.223 -0.110 0.000 2.083 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 29 L C 2.275 179.154 176.870 0.014 0.000 1.083 29 L CA 0.530 55.395 54.840 0.043 0.000 0.752 29 L CB -0.406 41.669 42.059 0.027 0.000 0.899 29 L HN 0.170 nan 8.230 nan 0.000 0.433 30 L N -0.558 120.587 121.223 -0.131 0.000 2.017 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 30 L C 2.701 179.428 176.870 -0.238 0.000 1.073 30 L CA 1.582 56.325 54.840 -0.161 0.000 0.745 30 L CB -1.383 40.554 42.059 -0.204 0.000 0.894 30 L HN 0.188 nan 8.230 nan 0.000 0.432 31 S N -0.143 115.291 115.700 -0.443 0.000 2.349 31 S HA -0.159 4.311 4.470 -0.000 0.000 0.216 31 S C 1.919 176.345 174.600 -0.291 0.000 1.033 31 S CA 0.916 58.865 58.200 -0.418 0.000 1.021 31 S CB -0.471 62.398 63.200 -0.551 0.000 0.968 31 S HN 0.199 nan 8.310 nan 0.000 0.426 32 L N 0.338 121.340 121.223 -0.368 0.000 2.079 32 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 32 L C 1.440 177.943 176.870 -0.612 0.000 1.081 32 L CA 1.699 56.202 54.840 -0.562 0.000 0.752 32 L CB -0.852 40.665 42.059 -0.903 0.000 0.896 32 L HN 0.274 nan 8.230 nan 0.000 0.433 33 F N -0.747 119.111 119.950 -0.153 0.000 2.664 33 F HA 0.180 4.707 4.527 -0.000 0.000 0.303 33 F C 0.857 176.608 175.800 -0.082 0.000 1.092 33 F CA -0.672 57.268 58.000 -0.099 0.000 1.305 33 F CB -0.129 38.813 39.000 -0.097 0.000 1.054 33 F HN -0.154 nan 8.300 nan 0.000 0.565 34 K N 1.067 121.478 120.400 0.018 0.000 3.177 34 K HA -0.226 4.094 4.320 -0.000 0.000 0.266 34 K C 0.809 177.415 176.600 0.011 0.000 0.937 34 K CA 0.324 56.604 56.287 -0.011 0.000 0.702 34 K CB -2.027 30.465 32.500 -0.014 0.000 1.365 34 K HN 0.463 nan 8.250 nan 0.000 0.466 35 L N -0.100 121.131 121.223 0.014 0.000 2.465 35 L HA -0.107 4.233 4.340 -0.000 0.000 0.224 35 L C 2.279 179.142 176.870 -0.012 0.000 1.145 35 L CA 1.630 56.472 54.840 0.003 0.000 0.834 35 L CB -0.498 41.558 42.059 -0.005 0.000 0.944 35 L HN 0.404 nan 8.230 nan 0.000 0.451 36 T N -4.359 110.184 114.554 -0.017 0.000 3.067 36 T HA -0.086 4.264 4.350 -0.000 0.000 0.261 36 T C 1.220 175.914 174.700 -0.009 0.000 1.110 36 T CA 0.156 62.247 62.100 -0.015 0.000 1.113 36 T CB -0.081 68.774 68.868 -0.022 0.000 0.917 36 T HN 0.058 nan 8.240 nan 0.000 0.499 37 E N 1.978 122.173 120.200 -0.009 0.000 2.545 37 E HA 0.199 4.548 4.350 -0.000 0.000 0.271 37 E C -0.679 175.919 176.600 -0.003 0.000 1.508 37 E CA -0.041 56.356 56.400 -0.005 0.000 1.774 37 E CB -0.530 29.167 29.700 -0.004 0.000 1.460 37 E HN 0.429 nan 8.360 nan 0.000 0.449 38 T N -0.823 113.727 114.554 -0.006 0.000 2.906 38 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 38 T C 0.098 174.793 174.700 -0.007 0.000 1.061 38 T CA -0.794 61.302 62.100 -0.008 0.000 1.000 38 T CB 1.514 70.373 68.868 -0.015 0.000 1.103 38 T HN -0.089 nan 8.240 nan 0.000 0.486 39 D N 0.609 121.005 120.400 -0.007 0.000 2.350 39 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 39 D C 0.602 176.896 176.300 -0.010 0.000 1.031 39 D CA 0.405 54.401 54.000 -0.006 0.000 0.861 39 D CB 0.467 41.265 40.800 -0.003 0.000 0.926 39 D HN 0.306 nan 8.370 nan 0.000 0.520 40 Q N 0.489 120.279 119.800 -0.016 0.000 2.443 40 Q HA 0.173 4.513 4.340 -0.000 0.000 0.232 40 Q C 0.466 176.453 176.000 -0.021 0.000 1.026 40 Q CA 0.086 55.876 55.803 -0.023 0.000 0.924 40 Q CB 0.692 29.407 28.738 -0.039 0.000 1.256 40 Q HN 0.093 nan 8.270 nan 0.000 0.519 41 R N 0.864 121.352 120.500 -0.020 0.000 2.537 41 R HA 0.311 4.651 4.340 -0.000 0.000 0.280 41 R C -0.091 176.197 176.300 -0.021 0.000 1.058 41 R CA 0.117 56.208 56.100 -0.015 0.000 1.057 41 R CB 0.226 30.520 30.300 -0.010 0.000 0.973 41 R HN 0.446 nan 8.270 nan 0.000 0.438 42 I N 1.278 121.840 120.570 -0.014 0.000 2.569 42 I HA 0.284 4.454 4.170 -0.000 0.000 0.296 42 I C -0.140 175.973 176.117 -0.005 0.000 1.028 42 I CA -0.577 60.713 61.300 -0.016 0.000 1.082 42 I CB 2.477 40.470 38.000 -0.012 0.000 1.264 42 I HN 0.494 nan 8.210 nan 0.000 0.429 43 T N 6.098 120.649 114.554 -0.005 0.000 2.856 43 T HA 0.725 5.075 4.350 -0.000 0.000 0.283 43 T C -0.407 174.297 174.700 0.006 0.000 1.008 43 T CA -0.470 61.633 62.100 0.004 0.000 0.997 43 T CB 1.576 70.448 68.868 0.006 0.000 0.992 43 T HN 0.272 nan 8.240 nan 0.000 0.454 44 I N 1.165 121.743 120.570 0.013 0.000 2.619 44 I HA 0.630 4.800 4.170 -0.000 0.000 0.292 44 I C 0.175 176.302 176.117 0.017 0.000 1.100 44 I CA -1.069 60.242 61.300 0.017 0.000 1.043 44 I CB 2.433 40.452 38.000 0.032 0.000 1.239 44 I HN 0.789 nan 8.210 nan 0.000 0.420 45 G N 5.987 114.794 108.800 0.012 0.000 2.502 45 G HA2 0.701 4.661 3.960 -0.000 0.000 0.311 45 G HA3 0.701 4.661 3.960 -0.000 0.000 0.311 45 G C -1.341 173.563 174.900 0.006 0.000 1.270 45 G CA -0.307 44.798 45.100 0.008 0.000 0.948 45 G HN 0.267 nan 8.290 nan 0.000 0.487 46 L N 2.235 123.462 121.223 0.007 0.000 2.322 46 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 46 L C 0.127 176.995 176.870 -0.003 0.000 1.014 46 L CA -0.715 54.130 54.840 0.007 0.000 0.815 46 L CB 1.489 43.557 42.059 0.016 0.000 1.247 46 L HN 0.593 nan 8.230 nan 0.000 0.421 47 N N 2.880 121.575 118.700 -0.008 0.000 2.699 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.257 47 N C -1.061 174.442 175.510 -0.012 0.000 1.077 47 N CA 0.614 53.657 53.050 -0.011 0.000 0.702 47 N CB -0.877 37.605 38.487 -0.008 0.000 0.886 47 N HN 0.447 nan 8.380 nan 0.000 0.549 48 L N 1.046 122.258 121.223 -0.018 0.000 2.360 48 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 48 L C -1.539 175.327 176.870 -0.007 0.000 1.057 48 L CA -1.712 53.121 54.840 -0.012 0.000 0.803 48 L CB 1.372 43.423 42.059 -0.013 0.000 1.207 48 L HN -0.031 nan 8.230 nan 0.000 0.445 49 P HA 0.162 nan 4.420 nan 0.000 0.268 49 P C -0.909 176.404 177.300 0.021 0.000 1.541 49 P CA 0.060 63.166 63.100 0.010 0.000 1.093 49 P CB 0.913 32.619 31.700 0.009 0.000 1.551 50 S N 1.426 117.146 115.700 0.033 0.000 2.685 50 S HA 0.657 5.127 4.470 -0.000 0.000 0.282 50 S C 0.098 174.756 174.600 0.098 0.000 1.159 50 S CA -0.594 57.644 58.200 0.064 0.000 0.833 50 S CB 1.333 64.578 63.200 0.075 0.000 1.151 50 S HN 0.446 nan 8.310 nan 0.000 0.485 51 G N 1.819 110.684 108.800 0.108 0.000 2.097 51 G HA2 0.223 4.183 3.960 -0.000 0.000 0.256 51 G HA3 0.223 4.183 3.960 -0.000 0.000 0.256 51 G C -0.356 174.616 174.900 0.120 0.000 1.082 51 G CA 0.269 45.423 45.100 0.089 0.000 0.956 51 G HN 0.632 nan 8.290 nan 0.000 0.420 52 E N 1.393 121.636 120.200 0.072 0.000 2.216 52 E HA -0.267 4.083 4.350 -0.000 0.000 0.162 52 E C 0.685 177.354 176.600 0.114 0.000 1.642 52 E CA 1.297 57.732 56.400 0.059 0.000 0.599 52 E CB -1.075 28.628 29.700 0.005 0.000 1.045 52 E HN 0.863 nan 8.360 nan 0.000 0.308 53 M N -2.281 117.399 119.600 0.133 0.000 2.412 53 M HA -0.057 4.423 4.480 -0.000 0.000 0.414 53 M C 1.178 177.527 176.300 0.083 0.000 1.204 53 M CA 0.893 56.277 55.300 0.140 0.000 1.087 53 M CB -0.350 32.406 32.600 0.261 0.000 2.281 53 M HN 0.582 nan 8.290 nan 0.000 0.907 54 G N 2.167 111.014 108.800 0.080 0.000 2.640 54 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.226 54 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.226 54 G C 0.209 175.125 174.900 0.028 0.000 1.222 54 G CA 0.669 45.797 45.100 0.046 0.000 0.729 54 G HN 0.468 nan 8.290 nan 0.000 0.516 55 R N 0.825 121.333 120.500 0.013 0.000 2.515 55 R HA 0.583 4.923 4.340 -0.000 0.000 0.291 55 R C -0.232 176.043 176.300 -0.043 0.000 1.046 55 R CA -0.262 55.832 56.100 -0.009 0.000 0.914 55 R CB 1.041 31.340 30.300 -0.001 0.000 1.191 55 R HN 0.679 nan 8.270 nan 0.000 0.435 56 K N 1.567 121.917 120.400 -0.084 0.000 2.263 56 K HA 0.575 4.895 4.320 -0.000 0.000 0.249 56 K C -1.195 175.343 176.600 -0.104 0.000 1.076 56 K CA -1.062 55.127 56.287 -0.164 0.000 0.884 56 K CB 1.600 33.854 32.500 -0.409 0.000 1.394 56 K HN 0.215 nan 8.250 nan 0.000 0.476 57 D N -0.060 120.281 120.400 -0.099 0.000 2.450 57 D HA 0.586 5.226 4.640 -0.000 0.000 0.238 57 D C -1.057 175.215 176.300 -0.048 0.000 1.020 57 D CA -0.528 53.445 54.000 -0.045 0.000 1.010 57 D CB 1.929 42.723 40.800 -0.009 0.000 1.342 57 D HN 0.529 nan 8.370 nan 0.000 0.530 58 L N -0.006 121.206 121.223 -0.019 0.000 2.556 58 L HA 0.561 4.901 4.340 -0.000 0.000 0.257 58 L C -1.882 174.986 176.870 -0.003 0.000 0.955 58 L CA -0.539 54.294 54.840 -0.012 0.000 0.850 58 L CB 1.795 43.849 42.059 -0.009 0.000 1.398 58 L HN 0.365 nan 8.230 nan 0.000 0.412 59 I N 3.643 124.209 120.570 -0.006 0.000 2.499 59 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 59 I C -0.960 175.146 176.117 -0.018 0.000 1.048 59 I CA -0.591 60.703 61.300 -0.009 0.000 1.062 59 I CB 2.156 40.148 38.000 -0.014 0.000 1.238 59 I HN 0.506 nan 8.210 nan 0.000 0.426 60 K N 7.528 127.916 120.400 -0.020 0.000 2.394 60 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 60 K C -1.033 175.538 176.600 -0.048 0.000 0.967 60 K CA -0.463 55.804 56.287 -0.033 0.000 0.855 60 K CB 2.041 34.530 32.500 -0.019 0.000 1.101 60 K HN 0.464 nan 8.250 nan 0.000 0.433 61 I N 3.936 124.459 120.570 -0.078 0.000 2.359 61 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 61 I C 0.408 176.441 176.117 -0.140 0.000 1.018 61 I CA -0.671 60.575 61.300 -0.091 0.000 1.173 61 I CB 1.034 38.979 38.000 -0.092 0.000 1.326 61 I HN 0.575 nan 8.210 nan 0.000 0.462 62 E N 5.450 125.579 120.200 -0.119 0.000 2.318 62 E HA 0.334 4.683 4.350 -0.000 0.000 0.265 62 E C -0.061 176.437 176.600 -0.171 0.000 1.069 62 E CA -0.694 55.612 56.400 -0.157 0.000 0.893 62 E CB 0.727 30.366 29.700 -0.101 0.000 1.076 62 E HN 0.636 nan 8.360 nan 0.000 0.414 63 N N -0.529 118.038 118.700 -0.223 0.000 2.863 63 N HA -0.146 4.594 4.740 -0.000 0.000 0.245 63 N C -0.950 174.448 175.510 -0.188 0.000 1.001 63 N CA 1.163 54.110 53.050 -0.171 0.000 0.901 63 N CB -0.760 37.683 38.487 -0.072 0.000 1.124 63 N HN 0.594 nan 8.380 nan 0.000 0.582 64 T N 0.517 114.884 114.554 -0.312 0.000 2.841 64 T HA 0.614 4.963 4.350 -0.000 0.000 0.283 64 T C -0.655 173.789 174.700 -0.427 0.000 1.000 64 T CA -0.300 61.671 62.100 -0.215 0.000 0.977 64 T CB 1.243 70.034 68.868 -0.128 0.000 0.979 64 T HN 0.062 nan 8.240 nan 0.000 0.446 65 F N 3.395 123.334 119.950 -0.019 0.000 2.477 65 F HA 0.600 5.127 4.527 -0.000 0.000 0.335 65 F C -0.468 175.320 175.800 -0.019 0.000 1.130 65 F CA -1.298 56.690 58.000 -0.020 0.000 0.948 65 F CB 1.407 40.395 39.000 -0.020 0.000 1.154 65 F HN 0.350 nan 8.300 nan 0.000 0.439 66 L N 0.842 122.136 121.223 0.118 0.000 2.342 66 L HA 0.978 5.318 4.340 -0.000 0.000 0.271 66 L C -0.190 176.719 176.870 0.066 0.000 1.008 66 L CA -0.693 54.184 54.840 0.062 0.000 0.818 66 L CB 1.588 43.648 42.059 0.001 0.000 1.296 66 L HN 0.481 nan 8.230 nan 0.000 0.427 67 S N -0.417 115.308 115.700 0.042 0.000 2.669 67 S HA 0.540 5.009 4.470 -0.000 0.000 0.266 67 S C -0.407 174.202 174.600 0.014 0.000 1.149 67 S CA 0.262 58.478 58.200 0.027 0.000 0.842 67 S CB 0.932 64.156 63.200 0.041 0.000 1.160 67 S HN 0.856 nan 8.310 nan 0.000 0.487 68 E N 0.711 120.917 120.200 0.009 0.000 3.867 68 E HA -0.283 4.067 4.350 -0.000 0.000 0.227 68 E C 0.427 177.029 176.600 0.004 0.000 1.216 68 E CA 2.831 59.235 56.400 0.006 0.000 2.109 68 E CB -1.552 28.152 29.700 0.007 0.000 1.809 68 E HN 0.828 nan 8.360 nan 0.000 0.324 69 D N 0.155 120.560 120.400 0.007 0.000 2.271 69 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 69 D C 1.772 178.071 176.300 -0.003 0.000 0.967 69 D CA 0.883 54.889 54.000 0.010 0.000 0.867 69 D CB -0.206 40.607 40.800 0.021 0.000 0.960 69 D HN 0.336 nan 8.370 nan 0.000 0.509 70 Q N 0.540 120.331 119.800 -0.014 0.000 2.096 70 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 70 Q C 2.180 178.114 176.000 -0.111 0.000 0.982 70 Q CA 1.209 56.978 55.803 -0.057 0.000 0.850 70 Q CB -0.070 28.642 28.738 -0.045 0.000 0.901 70 Q HN 0.241 nan 8.270 nan 0.000 0.422 71 V N 1.404 121.279 119.914 -0.066 0.000 2.392 71 V HA -0.248 3.871 4.120 -0.000 0.000 0.249 71 V C 1.390 177.449 176.094 -0.058 0.000 1.059 71 V CA 1.894 64.156 62.300 -0.063 0.000 1.051 71 V CB -0.369 31.439 31.823 -0.024 0.000 0.658 71 V HN 0.339 nan 8.190 nan 0.000 0.455 72 D N -0.968 119.413 120.400 -0.033 0.000 2.234 72 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 72 D C 2.196 178.503 176.300 0.012 0.000 0.962 72 D CA 0.610 54.607 54.000 -0.005 0.000 0.855 72 D CB -0.076 40.731 40.800 0.012 0.000 0.951 72 D HN 0.338 nan 8.370 nan 0.000 0.500 73 Q N 0.157 119.948 119.800 -0.016 0.000 2.291 73 Q HA 0.027 4.367 4.340 -0.000 0.000 0.205 73 Q C 1.969 177.970 176.000 0.002 0.000 0.970 73 Q CA 0.540 56.372 55.803 0.048 0.000 0.876 73 Q CB -0.124 28.631 28.738 0.029 0.000 0.935 73 Q HN 0.331 nan 8.270 nan 0.000 0.455 74 L N -1.227 119.914 121.223 -0.138 0.000 2.395 74 L HA 0.066 4.406 4.340 -0.000 0.000 0.218 74 L C 2.117 179.051 176.870 0.107 0.000 1.130 74 L CA 0.577 55.379 54.840 -0.063 0.000 0.826 74 L CB -0.634 41.347 42.059 -0.129 0.000 0.941 74 L HN 0.123 nan 8.230 nan 0.000 0.451 75 A N 0.584 123.450 122.820 0.077 0.000 1.972 75 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 75 A C 2.299 179.914 177.584 0.053 0.000 1.169 75 A CA 1.257 53.330 52.037 0.060 0.000 0.635 75 A CB -0.533 18.485 19.000 0.030 0.000 0.810 75 A HN 0.387 nan 8.150 nan 0.000 0.446 76 L N -2.145 119.099 121.223 0.035 0.000 2.201 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 76 L C 2.091 178.838 176.870 -0.206 0.000 1.105 76 L CA 1.306 56.063 54.840 -0.137 0.000 0.775 76 L CB -0.234 41.620 42.059 -0.342 0.000 0.913 76 L HN 0.598 nan 8.230 nan 0.000 0.440 77 Y N -1.535 118.824 120.300 0.099 0.000 2.558 77 Y HA 0.309 4.859 4.550 -0.000 0.000 0.273 77 Y C 1.200 177.143 175.900 0.072 0.000 1.100 77 Y CA 0.271 58.429 58.100 0.097 0.000 1.276 77 Y CB 0.330 38.875 38.460 0.142 0.000 1.196 77 Y HN -0.029 nan 8.280 nan 0.000 0.527 78 A N 0.790 123.744 122.820 0.224 0.000 3.410 78 A HA 0.360 4.680 4.320 -0.000 0.000 0.276 78 A C -2.127 175.513 177.584 0.092 0.000 0.995 78 A CA -0.863 51.255 52.037 0.135 0.000 0.934 78 A CB 0.004 19.067 19.000 0.106 0.000 1.191 78 A HN 0.023 nan 8.150 nan 0.000 0.511 79 P HA -0.102 nan 4.420 nan 0.000 0.225 79 P C 0.491 177.820 177.300 0.049 0.000 1.156 79 P CA 1.087 64.220 63.100 0.054 0.000 0.787 79 P CB 0.334 32.059 31.700 0.041 0.000 0.802 80 Q N -0.417 119.424 119.800 0.068 0.000 2.241 80 Q HA 0.469 4.809 4.340 -0.000 0.000 0.296 80 Q C -0.020 176.045 176.000 0.108 0.000 0.889 80 Q CA -0.518 55.328 55.803 0.072 0.000 1.089 80 Q CB 0.804 29.588 28.738 0.077 0.000 1.195 80 Q HN 0.131 nan 8.270 nan 0.000 0.451 81 A N 0.072 122.947 122.820 0.091 0.000 2.269 81 A HA 0.790 5.110 4.320 -0.000 0.000 0.327 81 A C -0.097 177.529 177.584 0.070 0.000 1.112 81 A CA -0.308 51.791 52.037 0.103 0.000 0.865 81 A CB 1.180 20.221 19.000 0.068 0.000 1.227 81 A HN 0.135 nan 8.150 nan 0.000 0.498 82 T N 0.122 114.718 114.554 0.070 0.000 2.887 82 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 82 T C -0.967 173.754 174.700 0.035 0.000 1.021 82 T CA -0.357 61.770 62.100 0.045 0.000 1.000 82 T CB 1.531 70.428 68.868 0.048 0.000 1.034 82 T HN 0.478 nan 8.240 nan 0.000 0.467 83 V N 3.740 123.669 119.914 0.026 0.000 2.357 83 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 83 V C -0.350 175.765 176.094 0.034 0.000 1.015 83 V CA -1.039 61.273 62.300 0.021 0.000 0.827 83 V CB 1.114 32.943 31.823 0.010 0.000 1.018 83 V HN 0.775 nan 8.190 nan 0.000 0.432 84 N N 4.330 123.051 118.700 0.035 0.000 2.472 84 N HA 0.384 5.124 4.740 -0.000 0.000 0.277 84 N C -0.257 175.292 175.510 0.065 0.000 1.081 84 N CA -0.394 52.685 53.050 0.048 0.000 0.973 84 N CB 2.162 40.673 38.487 0.041 0.000 1.105 84 N HN 0.610 nan 8.380 nan 0.000 0.470 85 R N 2.717 123.283 120.500 0.110 0.000 2.445 85 R HA 0.549 4.889 4.340 -0.000 0.000 0.308 85 R C -1.231 175.198 176.300 0.214 0.000 0.961 85 R CA -0.457 55.781 56.100 0.230 0.000 0.862 85 R CB 0.661 31.111 30.300 0.250 0.000 1.144 85 R HN 0.471 nan 8.270 nan 0.000 0.447 86 I N 2.845 123.584 120.570 0.282 0.000 2.533 86 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 86 I C -1.261 174.990 176.117 0.222 0.000 1.056 86 I CA -0.489 60.907 61.300 0.160 0.000 1.057 86 I CB 2.419 40.447 38.000 0.047 0.000 1.240 86 I HN 0.642 nan 8.210 nan 0.000 0.423 87 D N 4.999 125.466 120.400 0.113 0.000 2.936 87 D HA 0.275 4.915 4.640 -0.000 0.000 0.238 87 D C -0.332 175.950 176.300 -0.030 0.000 1.248 87 D CA -0.131 53.913 54.000 0.073 0.000 0.903 87 D CB 1.197 42.027 40.800 0.049 0.000 1.544 87 D HN 0.490 nan 8.370 nan 0.000 0.543 88 N N 3.952 122.573 118.700 -0.131 0.000 2.667 88 N HA -0.292 4.448 4.740 -0.000 0.000 0.263 88 N C -0.507 174.892 175.510 -0.186 0.000 1.038 88 N CA 0.557 53.476 53.050 -0.219 0.000 0.749 88 N CB -0.545 37.904 38.487 -0.063 0.000 0.892 88 N HN 0.640 nan 8.380 nan 0.000 0.546 89 Y N -2.815 117.500 120.300 0.026 0.000 4.787 89 Y HA -0.291 4.259 4.550 -0.000 0.000 0.224 89 Y C 0.441 176.355 175.900 0.023 0.000 1.017 89 Y CA 1.490 59.601 58.100 0.017 0.000 1.949 89 Y CB -1.424 37.038 38.460 0.003 0.000 1.605 89 Y HN 0.375 nan 8.280 nan 0.000 0.587 90 E N -0.487 119.764 120.200 0.085 0.000 2.248 90 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 90 E C -0.401 176.233 176.600 0.057 0.000 0.877 90 E CA -0.938 55.506 56.400 0.073 0.000 0.759 90 E CB 2.321 32.057 29.700 0.061 0.000 1.182 90 E HN -0.121 nan 8.360 nan 0.000 0.418 91 V N 3.580 123.529 119.914 0.058 0.000 2.304 91 V HA -0.057 4.063 4.120 -0.000 0.000 0.239 91 V C 1.385 177.508 176.094 0.048 0.000 1.201 91 V CA 0.408 62.743 62.300 0.057 0.000 1.254 91 V CB 0.117 31.971 31.823 0.051 0.000 1.335 91 V HN 0.493 nan 8.190 nan 0.000 0.491 92 V N 4.288 124.231 119.914 0.048 0.000 3.510 92 V HA 0.357 4.477 4.120 -0.000 0.000 0.270 92 V C 1.025 177.129 176.094 0.017 0.000 1.201 92 V CA 1.304 63.618 62.300 0.023 0.000 1.166 92 V CB -0.388 31.437 31.823 0.004 0.000 0.825 92 V HN 0.849 nan 8.190 nan 0.000 0.484 93 G N 0.140 108.961 108.800 0.036 0.000 2.752 93 G HA2 0.477 4.437 3.960 -0.000 0.000 0.298 93 G HA3 0.477 4.437 3.960 -0.000 0.000 0.298 93 G C -1.399 173.526 174.900 0.041 0.000 1.434 93 G CA -0.691 44.427 45.100 0.030 0.000 1.004 93 G HN 0.106 nan 8.290 nan 0.000 0.560 94 K N 1.583 122.000 120.400 0.029 0.000 2.690 94 K HA 0.577 4.897 4.320 -0.000 0.000 0.243 94 K C -0.686 175.927 176.600 0.022 0.000 0.982 94 K CA -0.451 55.853 56.287 0.029 0.000 0.955 94 K CB 1.239 33.754 32.500 0.025 0.000 1.185 94 K HN 0.459 nan 8.250 nan 0.000 0.467 95 S N 2.449 118.163 115.700 0.023 0.000 2.638 95 S HA 0.585 5.055 4.470 -0.000 0.000 0.298 95 S C -0.722 173.887 174.600 0.015 0.000 1.111 95 S CA -0.947 57.263 58.200 0.016 0.000 1.027 95 S CB 1.206 64.415 63.200 0.015 0.000 1.064 95 S HN 0.486 nan 8.310 nan 0.000 0.525 96 R N 0.772 121.278 120.500 0.011 0.000 2.803 96 R HA 0.534 4.874 4.340 -0.000 0.000 0.276 96 R C -2.914 173.392 176.300 0.009 0.000 0.978 96 R CA -2.103 54.004 56.100 0.013 0.000 0.939 96 R CB 0.821 31.127 30.300 0.010 0.000 1.179 96 R HN 0.371 nan 8.270 nan 0.000 0.472 97 P HA 0.242 nan 4.420 nan 0.000 0.276 97 P C -0.738 176.567 177.300 0.008 0.000 1.252 97 P CA -0.300 62.804 63.100 0.006 0.000 0.802 97 P CB 0.897 32.601 31.700 0.007 0.000 1.035 98 S N 0.492 116.196 115.700 0.007 0.000 2.548 98 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 98 S C -0.988 173.617 174.600 0.007 0.000 1.098 98 S CA -0.593 57.610 58.200 0.005 0.000 0.930 98 S CB 0.445 63.647 63.200 0.004 0.000 1.070 98 S HN 0.221 nan 8.310 nan 0.000 0.480 99 L N 5.323 126.546 121.223 0.001 0.000 2.534 99 L HA 0.244 4.583 4.340 -0.000 0.000 0.271 99 L C -1.481 175.396 176.870 0.012 0.000 1.178 99 L CA -0.749 54.092 54.840 0.002 0.000 0.907 99 L CB -0.312 41.737 42.059 -0.017 0.000 1.164 99 L HN 0.545 nan 8.230 nan 0.000 0.482 100 P HA 0.137 nan 4.420 nan 0.000 0.289 100 P C 0.100 177.419 177.300 0.033 0.000 1.299 100 P CA -0.349 62.771 63.100 0.033 0.000 0.766 100 P CB 0.633 32.364 31.700 0.051 0.000 1.226 101 E N -1.032 119.189 120.200 0.034 0.000 2.452 101 E HA 0.128 4.478 4.350 -0.000 0.000 0.197 101 E C 0.702 177.330 176.600 0.047 0.000 1.022 101 E CA -0.125 56.294 56.400 0.032 0.000 0.890 101 E CB 0.580 30.292 29.700 0.020 0.000 0.918 101 E HN 0.259 nan 8.360 nan 0.000 0.496 102 R N 0.806 121.344 120.500 0.064 0.000 2.535 102 R HA 0.425 4.765 4.340 -0.000 0.000 0.274 102 R C -1.753 174.617 176.300 0.117 0.000 1.090 102 R CA -0.509 55.641 56.100 0.084 0.000 0.930 102 R CB 1.592 31.924 30.300 0.053 0.000 1.223 102 R HN 0.051 nan 8.270 nan 0.000 0.441 103 I N 3.838 124.510 120.570 0.171 0.000 2.428 103 I HA 0.237 4.407 4.170 -0.000 0.000 0.279 103 I C -0.682 175.566 176.117 0.218 0.000 1.040 103 I CA -0.669 60.750 61.300 0.199 0.000 1.171 103 I CB 1.539 39.666 38.000 0.212 0.000 1.312 103 I HN 0.525 nan 8.210 nan 0.000 0.470 104 D N 4.780 125.286 120.400 0.176 0.000 2.354 104 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 104 D C 0.929 177.325 176.300 0.159 0.000 1.138 104 D CA 0.120 54.215 54.000 0.159 0.000 0.958 104 D CB 0.543 41.412 40.800 0.114 0.000 1.144 104 D HN 0.449 nan 8.370 nan 0.000 0.458 105 N N -0.467 118.317 118.700 0.141 0.000 2.804 105 N HA -0.222 4.518 4.740 -0.000 0.000 0.220 105 N C 1.004 176.547 175.510 0.054 0.000 0.878 105 N CA 1.084 54.190 53.050 0.093 0.000 1.387 105 N CB -0.736 37.786 38.487 0.060 0.000 0.940 105 N HN 0.241 nan 8.380 nan 0.000 0.592 106 V N 1.094 121.035 119.914 0.045 0.000 3.506 106 V HA 0.176 4.296 4.120 -0.000 0.000 0.263 106 V C 1.148 177.242 176.094 0.001 0.000 1.203 106 V CA 0.687 62.953 62.300 -0.056 0.000 1.133 106 V CB 0.023 31.754 31.823 -0.153 0.000 0.802 106 V HN 0.118 nan 8.190 nan 0.000 0.459 107 L N -1.167 120.096 121.223 0.067 0.000 2.335 107 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 107 L C -0.762 176.153 176.870 0.074 0.000 1.016 107 L CA -0.636 54.207 54.840 0.005 0.000 0.805 107 L CB 2.014 43.977 42.059 -0.161 0.000 1.311 107 L HN -0.238 nan 8.230 nan 0.000 0.456 108 V N 0.018 119.940 119.914 0.013 0.000 2.638 108 V HA 0.182 4.302 4.120 -0.000 0.000 0.306 108 V C -0.569 175.600 176.094 0.125 0.000 1.052 108 V CA -0.850 61.526 62.300 0.127 0.000 0.885 108 V CB 1.931 33.806 31.823 0.087 0.000 0.999 108 V HN 0.866 nan 8.190 nan 0.000 0.424 109 C N 8.596 128.092 119.300 0.328 0.000 2.651 109 C HA 0.230 4.690 4.460 -0.000 0.000 0.410 109 C C -0.100 174.960 174.990 0.117 0.000 1.372 109 C CA -0.769 58.457 59.018 0.347 0.000 1.707 109 C CB 0.281 28.191 27.740 0.283 0.000 2.501 109 C HN 0.827 nan 8.230 nan 0.000 0.598 110 P HA -0.076 nan 4.420 nan 0.000 0.233 110 P C 0.027 177.208 177.300 -0.198 0.000 1.167 110 P CA 0.766 63.659 63.100 -0.345 0.000 0.770 110 P CB -0.168 31.149 31.700 -0.638 0.000 0.837 111 N N 1.211 119.886 118.700 -0.042 0.000 2.401 111 N HA 0.019 4.759 4.740 -0.000 0.000 0.255 111 N C 1.073 176.731 175.510 0.247 0.000 1.110 111 N CA 0.056 53.218 53.050 0.187 0.000 0.949 111 N CB 0.404 39.133 38.487 0.403 0.000 1.110 111 N HN -0.116 nan 8.380 nan 0.000 0.490 112 S N 2.573 118.358 115.700 0.143 0.000 2.507 112 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 112 S C 1.208 175.901 174.600 0.155 0.000 0.988 112 S CA 0.527 58.789 58.200 0.102 0.000 0.944 112 S CB -0.196 63.005 63.200 0.000 0.000 0.762 112 S HN 0.619 nan 8.310 nan 0.000 0.526 113 N N 0.456 119.245 118.700 0.149 0.000 2.280 113 N HA 0.154 4.894 4.740 -0.000 0.000 0.192 113 N C 0.158 175.736 175.510 0.114 0.000 1.109 113 N CA -0.290 52.829 53.050 0.115 0.000 0.855 113 N CB -0.005 38.532 38.487 0.084 0.000 0.974 113 N HN 0.515 nan 8.380 nan 0.000 0.482 114 C N 0.278 119.659 119.300 0.135 0.000 2.679 114 C HA 0.104 4.564 4.460 -0.000 0.000 0.417 114 C C 2.160 177.114 174.990 -0.060 0.000 1.302 114 C CA -0.609 58.418 59.018 0.015 0.000 1.973 114 C CB -0.736 26.980 27.740 -0.040 0.000 2.715 114 C HN 0.371 nan 8.230 nan 0.000 0.628 115 I N 4.095 124.597 120.570 -0.114 0.000 2.617 115 I HA -0.053 4.117 4.170 -0.000 0.000 0.256 115 I C 2.496 178.446 176.117 -0.278 0.000 1.167 115 I CA 1.914 63.128 61.300 -0.142 0.000 1.469 115 I CB -0.624 37.313 38.000 -0.104 0.000 1.098 115 I HN 0.969 nan 8.210 nan 0.000 0.436 116 S N -0.629 114.798 115.700 -0.454 0.000 2.419 116 S HA -0.246 4.224 4.470 -0.000 0.000 0.235 116 S C 1.841 176.236 174.600 -0.341 0.000 1.019 116 S CA 1.172 59.045 58.200 -0.545 0.000 0.982 116 S CB -0.886 62.002 63.200 -0.519 0.000 0.789 116 S HN 0.572 nan 8.310 nan 0.000 0.490 117 H N 1.920 120.933 119.070 -0.095 0.000 2.293 117 H HA 0.184 4.740 4.556 -0.000 0.000 0.300 117 H C 2.432 177.725 175.328 -0.058 0.000 1.082 117 H CA 1.265 57.281 56.048 -0.053 0.000 1.308 117 H CB -0.345 29.398 29.762 -0.032 0.000 1.375 117 H HN 0.581 nan 8.280 nan 0.000 0.495 118 A N 0.509 123.355 122.820 0.044 0.000 2.239 118 A HA -0.009 4.311 4.320 -0.000 0.000 0.209 118 A C 0.249 177.815 177.584 -0.029 0.000 1.171 118 A CA 0.605 52.647 52.037 0.009 0.000 0.768 118 A CB 0.091 19.093 19.000 0.004 0.000 0.790 118 A HN 0.305 nan 8.150 nan 0.000 0.478 119 E N -0.630 119.531 120.200 -0.066 0.000 2.416 119 E HA 0.281 4.631 4.350 -0.000 0.000 0.273 119 E C -2.646 173.918 176.600 -0.060 0.000 0.935 119 E CA -1.955 54.403 56.400 -0.071 0.000 0.784 119 E CB 0.982 30.615 29.700 -0.112 0.000 1.301 119 E HN -0.049 nan 8.360 nan 0.000 0.454 120 P HA 0.011 nan 4.420 nan 0.000 0.271 120 P C 0.109 177.400 177.300 -0.014 0.000 1.601 120 P CA 0.286 63.374 63.100 -0.020 0.000 0.856 120 P CB -0.560 31.135 31.700 -0.008 0.000 1.820 121 V N -3.496 116.395 119.914 -0.038 0.000 2.815 121 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 121 V C 0.099 176.201 176.094 0.013 0.000 1.064 121 V CA -0.940 61.358 62.300 -0.003 0.000 0.952 121 V CB 1.904 33.686 31.823 -0.067 0.000 1.020 121 V HN -0.062 nan 8.190 nan 0.000 0.439 122 S N 2.564 118.307 115.700 0.070 0.000 2.562 122 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 122 S C 0.469 175.149 174.600 0.133 0.000 1.281 122 S CA -0.265 57.984 58.200 0.081 0.000 1.045 122 S CB 1.099 64.347 63.200 0.080 0.000 0.962 122 S HN 1.292 nan 8.310 nan 0.000 0.503 123 S N 2.223 118.002 115.700 0.131 0.000 2.579 123 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 123 S C 0.034 174.736 174.600 0.169 0.000 1.345 123 S CA -0.601 57.708 58.200 0.181 0.000 1.031 123 S CB 0.945 64.301 63.200 0.260 0.000 0.892 123 S HN 0.545 nan 8.310 nan 0.000 0.529 124 S N 0.546 116.270 115.700 0.040 0.000 2.543 124 S HA 0.659 5.129 4.470 -0.000 0.000 0.273 124 S C -2.002 172.402 174.600 -0.326 0.000 1.152 124 S CA -0.737 57.460 58.200 -0.005 0.000 0.910 124 S CB 0.425 63.593 63.200 -0.054 0.000 1.105 124 S HN 0.578 nan 8.310 nan 0.000 0.465 125 F N 2.424 122.412 119.950 0.063 0.000 2.536 125 F HA 0.658 5.185 4.527 -0.000 0.000 0.322 125 F C 0.491 176.315 175.800 0.040 0.000 1.144 125 F CA -0.594 57.445 58.000 0.065 0.000 0.924 125 F CB 1.837 40.892 39.000 0.091 0.000 1.181 125 F HN 0.716 nan 8.300 nan 0.000 0.438 126 A N 3.277 126.153 122.820 0.093 0.000 2.450 126 A HA 0.596 4.916 4.320 -0.000 0.000 0.255 126 A C -0.411 177.242 177.584 0.117 0.000 1.096 126 A CA -0.341 51.741 52.037 0.075 0.000 0.778 126 A CB 0.142 19.156 19.000 0.023 0.000 1.031 126 A HN 0.545 nan 8.150 nan 0.000 0.494 127 V N 3.449 123.416 119.914 0.088 0.000 2.617 127 V HA 0.768 4.888 4.120 -0.000 0.000 0.298 127 V C 0.393 176.507 176.094 0.034 0.000 1.048 127 V CA -0.455 61.886 62.300 0.070 0.000 0.964 127 V CB 1.227 33.081 31.823 0.050 0.000 1.004 127 V HN 1.170 nan 8.190 nan 0.000 0.466 128 R N 1.907 122.415 120.500 0.014 0.000 2.716 128 R HA 0.624 4.964 4.340 -0.000 0.000 0.271 128 R C -0.853 175.433 176.300 -0.023 0.000 1.028 128 R CA -1.144 54.955 56.100 -0.002 0.000 0.883 128 R CB 1.179 31.482 30.300 0.004 0.000 1.250 128 R HN 0.446 nan 8.270 nan 0.000 0.465 129 K N 1.705 122.092 120.400 -0.022 0.000 4.278 129 K HA -0.132 4.187 4.320 -0.000 0.000 0.306 129 K C -0.804 175.769 176.600 -0.044 0.000 1.041 129 K CA 0.186 56.456 56.287 -0.027 0.000 0.957 129 K CB -0.305 32.182 32.500 -0.021 0.000 1.522 129 K HN 0.646 nan 8.250 nan 0.000 0.437 130 R N 1.044 121.521 120.500 -0.040 0.000 2.523 130 R HA -0.092 4.247 4.340 -0.000 0.000 0.281 130 R C 1.555 177.829 176.300 -0.043 0.000 0.969 130 R CA 1.049 57.121 56.100 -0.046 0.000 1.093 130 R CB 0.139 30.421 30.300 -0.030 0.000 0.917 130 R HN 0.739 nan 8.270 nan 0.000 0.408 131 A N 3.243 126.029 122.820 -0.058 0.000 4.555 131 A HA -0.416 3.904 4.320 -0.000 0.000 0.259 131 A C 1.444 179.013 177.584 -0.025 0.000 0.748 131 A CA 2.339 54.350 52.037 -0.043 0.000 1.049 131 A CB -1.637 17.350 19.000 -0.021 0.000 1.015 131 A HN 0.976 nan 8.150 nan 0.000 0.674 132 N N -0.478 118.210 118.700 -0.021 0.000 2.381 132 N HA 0.281 5.020 4.740 -0.000 0.000 0.182 132 N C -0.315 175.196 175.510 0.002 0.000 1.025 132 N CA 1.197 54.244 53.050 -0.005 0.000 0.888 132 N CB -0.134 38.350 38.487 -0.004 0.000 0.965 132 N HN 0.609 nan 8.380 nan 0.000 0.438 133 D N -0.945 119.439 120.400 -0.026 0.000 5.187 133 D HA -0.043 4.597 4.640 -0.000 0.000 0.222 133 D C -0.865 175.388 176.300 -0.078 0.000 1.603 133 D CA -0.183 53.786 54.000 -0.052 0.000 1.323 133 D CB -0.470 40.383 40.800 0.088 0.000 0.652 133 D HN 0.040 nan 8.370 nan 0.000 0.252 134 I N 0.562 120.969 120.570 -0.271 0.000 3.184 134 I HA 0.116 4.286 4.170 -0.000 0.000 0.333 134 I C 1.244 177.325 176.117 -0.061 0.000 1.214 134 I CA 0.879 62.019 61.300 -0.267 0.000 1.465 134 I CB -1.228 36.461 38.000 -0.519 0.000 1.308 134 I HN 0.496 nan 8.210 nan 0.000 0.525 135 A N 8.106 130.927 122.820 0.001 0.000 2.340 135 A HA 0.871 5.191 4.320 -0.000 0.000 0.331 135 A C -0.500 177.139 177.584 0.093 0.000 1.140 135 A CA -0.653 51.426 52.037 0.069 0.000 0.801 135 A CB 1.351 20.380 19.000 0.047 0.000 1.234 135 A HN 0.667 nan 8.150 nan 0.000 0.469 136 L N 1.581 122.903 121.223 0.165 0.000 2.381 136 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 136 L C -0.165 176.946 176.870 0.402 0.000 0.988 136 L CA -0.453 54.548 54.840 0.269 0.000 0.824 136 L CB 2.129 44.298 42.059 0.183 0.000 1.263 136 L HN 0.793 nan 8.230 nan 0.000 0.410 137 K N 2.786 123.394 120.400 0.347 0.000 2.307 137 K HA 0.387 4.707 4.320 -0.000 0.000 0.263 137 K C -0.727 175.890 176.600 0.029 0.000 0.973 137 K CA -0.520 55.876 56.287 0.180 0.000 0.846 137 K CB 1.678 34.204 32.500 0.043 0.000 1.100 137 K HN 0.686 nan 8.250 nan 0.000 0.438 138 C N 4.944 124.195 119.300 -0.082 0.000 2.653 138 C HA 0.088 4.548 4.460 -0.000 0.000 0.421 138 C C 1.899 176.696 174.990 -0.321 0.000 1.334 138 C CA -0.051 58.644 59.018 -0.538 0.000 1.885 138 C CB -0.064 27.560 27.740 -0.193 0.000 2.645 138 C HN 1.162 nan 8.230 nan 0.000 0.601 139 K N 3.041 123.187 120.400 -0.422 0.000 2.063 139 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 139 K C 1.002 177.355 176.600 -0.412 0.000 1.048 139 K CA 2.276 58.322 56.287 -0.401 0.000 0.928 139 K CB -0.213 31.965 32.500 -0.537 0.000 0.713 139 K HN 0.893 nan 8.250 nan 0.000 0.442 140 Y N 0.083 120.284 120.300 -0.165 0.000 2.190 140 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 140 Y C 2.759 178.614 175.900 -0.074 0.000 1.115 140 Y CA 1.022 59.059 58.100 -0.106 0.000 1.107 140 Y CB -0.554 37.842 38.460 -0.106 0.000 1.033 140 Y HN 0.371 nan 8.280 nan 0.000 0.502 141 C N -0.083 119.281 119.300 0.108 0.000 2.562 141 C HA 0.179 4.639 4.460 -0.000 0.000 0.266 141 C C 0.785 175.790 174.990 0.025 0.000 1.382 141 C CA -0.147 58.915 59.018 0.073 0.000 1.742 141 C CB -1.461 26.345 27.740 0.110 0.000 1.812 141 C HN 0.650 nan 8.230 nan 0.000 0.559 142 E N 0.332 120.524 120.200 -0.014 0.000 2.539 142 E HA -0.174 4.176 4.350 -0.000 0.000 0.253 142 E C -0.539 176.021 176.600 -0.066 0.000 1.145 142 E CA 0.593 56.965 56.400 -0.047 0.000 0.738 142 E CB -0.798 28.874 29.700 -0.046 0.000 1.308 142 E HN 0.695 nan 8.360 nan 0.000 0.409 143 K N 1.067 121.420 120.400 -0.078 0.000 2.156 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.271 143 K C -0.039 176.298 176.600 -0.437 0.000 0.995 143 K CA -0.342 55.784 56.287 -0.269 0.000 0.890 143 K CB 1.466 33.784 32.500 -0.304 0.000 1.073 143 K HN 0.152 nan 8.250 nan 0.000 0.454 144 E N 2.658 122.562 120.200 -0.493 0.000 2.151 144 E HA 0.365 4.715 4.350 -0.000 0.000 0.275 144 E C -1.136 175.157 176.600 -0.512 0.000 0.936 144 E CA -0.434 55.767 56.400 -0.333 0.000 0.777 144 E CB 0.592 30.204 29.700 -0.147 0.000 1.108 144 E HN 0.245 nan 8.360 nan 0.000 0.401 145 F N 1.130 121.149 119.950 0.115 0.000 2.618 145 F HA 0.363 4.891 4.527 0.000 0.000 0.332 145 F C 0.541 176.382 175.800 0.069 0.000 1.061 145 F CA -0.995 57.052 58.000 0.080 0.000 0.974 145 F CB 1.717 40.761 39.000 0.073 0.000 1.310 145 F HN 0.252 nan 8.300 nan 0.000 0.491 146 S N 0.436 116.288 115.700 0.253 0.000 2.565 146 S HA 0.111 4.581 4.470 -0.000 0.000 0.274 146 S C 1.293 175.994 174.600 0.169 0.000 1.309 146 S CA -0.578 57.736 58.200 0.192 0.000 1.043 146 S CB 0.221 63.499 63.200 0.129 0.000 0.939 146 S HN 0.767 nan 8.310 nan 0.000 0.504 147 H N 5.818 124.897 119.070 0.014 0.000 2.353 147 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 147 H C 1.615 176.905 175.328 -0.063 0.000 1.103 147 H CA 2.236 58.257 56.048 -0.045 0.000 1.293 147 H CB -1.108 28.614 29.762 -0.065 0.000 1.372 147 H HN 0.803 nan 8.280 nan 0.000 0.501 148 N N 1.535 119.817 118.700 -0.697 0.000 2.149 148 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 148 N C 1.975 177.355 175.510 -0.217 0.000 1.019 148 N CA 1.583 54.340 53.050 -0.490 0.000 0.857 148 N CB -0.709 37.537 38.487 -0.403 0.000 0.997 148 N HN 0.266 nan 8.380 nan 0.000 0.426 149 V N 1.457 121.296 119.914 -0.125 0.000 2.358 149 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 149 V C 2.682 178.698 176.094 -0.131 0.000 1.047 149 V CA 1.051 63.300 62.300 -0.085 0.000 1.035 149 V CB -0.333 31.486 31.823 -0.005 0.000 0.658 149 V HN 0.118 nan 8.190 nan 0.000 0.452 150 V N -0.473 119.352 119.914 -0.148 0.000 2.490 150 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 150 V C 2.059 178.048 176.094 -0.176 0.000 1.061 150 V CA 1.564 63.731 62.300 -0.222 0.000 1.064 150 V CB -0.460 31.179 31.823 -0.306 0.000 0.670 150 V HN 0.449 nan 8.190 nan 0.000 0.461 151 L N -0.300 120.832 121.223 -0.152 0.000 2.599 151 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 151 L C 2.083 178.904 176.870 -0.081 0.000 1.141 151 L CA 0.744 55.517 54.840 -0.112 0.000 0.877 151 L CB -0.238 41.732 42.059 -0.148 0.000 1.009 151 L HN 0.311 nan 8.230 nan 0.000 0.447 152 A N -0.994 121.773 122.820 -0.089 0.000 2.085 152 A HA 0.215 4.534 4.320 -0.000 0.000 0.208 152 A C 0.582 178.133 177.584 -0.055 0.000 1.191 152 A CA 0.469 52.468 52.037 -0.063 0.000 0.799 152 A CB 0.079 19.039 19.000 -0.066 0.000 0.877 152 A HN 0.497 nan 8.150 nan 0.000 0.473 153 N N 0.000 118.656 118.700 -0.073 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 153 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667