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 1gtz_1_D DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.011 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.304 30.300 0.007 0.000 0.687 3 S N 0.123 115.827 115.700 0.007 0.000 2.632 3 S HA 0.263 4.732 4.470 -0.002 0.000 0.267 3 S C 1.121 175.726 174.600 0.009 0.000 1.276 3 S CA -0.827 57.379 58.200 0.009 0.000 0.998 3 S CB 0.866 64.072 63.200 0.010 0.000 0.953 3 S HN 0.488 nan 8.310 nan 0.000 0.547 4 L N 1.171 122.403 121.223 0.015 0.000 2.141 4 L HA 0.049 4.387 4.340 -0.002 0.000 0.209 4 L C 2.746 179.627 176.870 0.018 0.000 1.094 4 L CA 1.991 56.844 54.840 0.021 0.000 0.763 4 L CB -1.299 40.782 42.059 0.037 0.000 0.908 4 L HN 0.972 nan 8.230 nan 0.000 0.437 5 A N -0.978 121.853 122.820 0.018 0.000 2.014 5 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 5 A C 2.025 179.608 177.584 -0.001 0.000 1.163 5 A CA 1.728 53.772 52.037 0.012 0.000 0.652 5 A CB -0.594 18.414 19.000 0.013 0.000 0.808 5 A HN 0.589 nan 8.150 nan 0.000 0.449 6 N N -1.269 117.427 118.700 -0.007 0.000 2.325 6 N HA 0.396 5.135 4.740 -0.002 0.000 0.182 6 N C -0.024 175.464 175.510 -0.037 0.000 1.088 6 N CA 0.362 53.402 53.050 -0.017 0.000 0.879 6 N CB 0.408 38.887 38.487 -0.012 0.000 0.983 6 N HN 0.451 nan 8.380 nan 0.000 0.471 7 A N 0.962 123.756 122.820 -0.043 0.000 2.589 7 A HA 0.466 4.785 4.320 -0.002 0.000 0.296 7 A C -2.838 174.695 177.584 -0.087 0.000 1.062 7 A CA -1.166 50.815 52.037 -0.093 0.000 0.686 7 A CB 1.333 20.276 19.000 -0.096 0.000 1.282 7 A HN -0.184 nan 8.150 nan 0.000 0.404 8 P HA 0.448 nan 4.420 nan 0.000 0.277 8 P C -0.563 176.767 177.300 0.049 0.000 1.240 8 P CA -0.131 62.934 63.100 -0.058 0.000 0.798 8 P CB 0.611 32.265 31.700 -0.077 0.000 0.979 9 I N 2.360 122.991 120.570 0.101 0.000 2.471 9 I HA 0.164 4.333 4.170 -0.002 0.000 0.286 9 I C 1.263 177.493 176.117 0.189 0.000 1.079 9 I CA -0.307 61.074 61.300 0.135 0.000 1.398 9 I CB 0.264 38.320 38.000 0.093 0.000 1.403 9 I HN 0.286 nan 8.210 nan 0.000 0.530 10 M N 7.843 127.543 119.600 0.167 0.000 2.185 10 M HA 0.417 4.896 4.480 -0.002 0.000 0.357 10 M C -1.011 175.282 176.300 -0.013 0.000 1.260 10 M CA 0.203 55.512 55.300 0.016 0.000 1.124 10 M CB 0.509 32.961 32.600 -0.248 0.000 1.600 10 M HN 0.465 nan 8.290 nan 0.000 0.467 11 I N 6.996 127.533 120.570 -0.055 0.000 2.382 11 I HA 0.322 4.491 4.170 -0.002 0.000 0.285 11 I C -1.142 174.812 176.117 -0.273 0.000 1.007 11 I CA -0.493 60.738 61.300 -0.116 0.000 1.142 11 I CB 1.208 39.174 38.000 -0.057 0.000 1.289 11 I HN 0.676 nan 8.210 nan 0.000 0.453 12 L N 6.838 127.968 121.223 -0.155 0.000 2.322 12 L HA 0.542 4.881 4.340 -0.002 0.000 0.281 12 L C -0.389 176.433 176.870 -0.081 0.000 1.014 12 L CA -0.598 54.183 54.840 -0.097 0.000 0.815 12 L CB 1.420 43.493 42.059 0.024 0.000 1.247 12 L HN 0.553 nan 8.230 nan 0.000 0.421 13 N N 1.938 120.598 118.700 -0.067 0.000 2.399 13 N HA 0.346 5.084 4.740 -0.002 0.000 0.284 13 N C -0.083 175.446 175.510 0.032 0.000 1.025 13 N CA -0.293 52.744 53.050 -0.021 0.000 0.885 13 N CB 2.673 41.114 38.487 -0.075 0.000 1.339 13 N HN 0.762 nan 8.380 nan 0.000 0.487 14 G N 1.803 110.614 108.800 0.019 0.000 2.525 14 G HA2 0.238 4.197 3.960 -0.002 0.000 0.276 14 G HA3 0.238 4.197 3.960 -0.002 0.000 0.276 14 G C -2.400 172.446 174.900 -0.089 0.000 1.388 14 G CA -0.675 44.423 45.100 -0.004 0.000 1.050 14 G HN 0.278 nan 8.290 nan 0.000 0.520 15 P HA 0.055 nan 4.420 nan 0.000 0.269 15 P C -0.129 177.054 177.300 -0.196 0.000 1.209 15 P CA 0.106 63.053 63.100 -0.255 0.000 0.776 15 P CB 0.919 32.325 31.700 -0.489 0.000 0.876 16 N N 0.045 118.656 118.700 -0.148 0.000 2.946 16 N HA -0.164 4.575 4.740 -0.002 0.000 0.207 16 N C 1.147 176.587 175.510 -0.117 0.000 0.906 16 N CA 1.048 54.023 53.050 -0.126 0.000 1.035 16 N CB -1.728 36.677 38.487 -0.136 0.000 0.998 16 N HN 0.393 nan 8.380 nan 0.000 0.595 17 L N 2.264 123.425 121.223 -0.103 0.000 2.362 17 L HA -0.083 4.256 4.340 -0.002 0.000 0.219 17 L C 2.213 179.068 176.870 -0.025 0.000 1.134 17 L CA 1.277 56.074 54.840 -0.071 0.000 0.807 17 L CB -0.525 41.515 42.059 -0.031 0.000 0.927 17 L HN 0.370 nan 8.230 nan 0.000 0.447 18 N N 1.318 120.008 118.700 -0.015 0.000 2.205 18 N HA -0.221 4.517 4.740 -0.002 0.000 0.186 18 N C 1.451 176.957 175.510 -0.007 0.000 1.015 18 N CA 1.424 54.477 53.050 0.006 0.000 0.862 18 N CB -0.444 38.048 38.487 0.009 0.000 0.986 18 N HN 0.426 nan 8.380 nan 0.000 0.429 19 L N 0.458 121.665 121.223 -0.026 0.000 2.629 19 L HA 0.248 4.587 4.340 -0.002 0.000 0.230 19 L C 0.444 177.301 176.870 -0.023 0.000 1.151 19 L CA -0.637 54.190 54.840 -0.022 0.000 0.924 19 L CB -0.277 41.767 42.059 -0.026 0.000 1.137 19 L HN 0.058 nan 8.230 nan 0.000 0.457 20 L N 1.217 122.422 121.223 -0.029 0.000 2.540 20 L HA 0.210 4.549 4.340 -0.002 0.000 0.276 20 L C 1.250 178.126 176.870 0.011 0.000 1.212 20 L CA 1.498 56.329 54.840 -0.015 0.000 0.893 20 L CB 0.437 42.493 42.059 -0.005 0.000 1.138 20 L HN 0.349 nan 8.230 nan 0.000 0.491 21 G N 2.604 111.426 108.800 0.036 0.000 2.268 21 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.240 21 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.240 21 G C 0.852 175.772 174.900 0.033 0.000 1.010 21 G CA 0.587 45.709 45.100 0.036 0.000 0.618 21 G HN 0.635 nan 8.290 nan 0.000 0.516 22 Q N -0.084 119.732 119.800 0.026 0.000 2.349 22 Q HA 0.610 4.949 4.340 -0.002 0.000 0.209 22 Q C 1.254 177.275 176.000 0.034 0.000 0.920 22 Q CA 0.886 56.703 55.803 0.023 0.000 0.901 22 Q CB 0.652 29.398 28.738 0.013 0.000 1.021 22 Q HN 0.885 nan 8.270 nan 0.000 0.519 23 A N 0.884 123.731 122.820 0.044 0.000 2.337 23 A HA 0.343 4.662 4.320 -0.002 0.000 0.329 23 A C -0.671 176.987 177.584 0.123 0.000 1.146 23 A CA -0.491 51.584 52.037 0.063 0.000 0.800 23 A CB 0.837 19.861 19.000 0.040 0.000 1.220 23 A HN 0.266 nan 8.150 nan 0.000 0.472 24 Q N 0.343 120.216 119.800 0.123 0.000 2.437 24 Q HA -0.158 4.180 4.340 -0.002 0.000 0.354 24 Q C -1.648 174.445 176.000 0.155 0.000 1.402 24 Q CA 0.613 56.506 55.803 0.150 0.000 1.020 24 Q CB -1.040 27.844 28.738 0.243 0.000 1.220 24 Q HN 0.702 nan 8.270 nan 0.000 0.368 25 P HA -0.188 nan 4.420 nan 0.000 0.225 25 P C 1.110 178.435 177.300 0.041 0.000 1.156 25 P CA 1.291 64.439 63.100 0.080 0.000 0.787 25 P CB 0.099 31.831 31.700 0.054 0.000 0.802 26 E N 0.255 120.464 120.200 0.015 0.000 2.418 26 E HA -0.054 4.295 4.350 -0.002 0.000 0.197 26 E C 1.730 178.289 176.600 -0.070 0.000 1.026 26 E CA 0.692 57.082 56.400 -0.017 0.000 0.862 26 E CB -0.730 28.960 29.700 -0.017 0.000 0.799 26 E HN 0.332 nan 8.360 nan 0.000 0.518 27 I N -1.177 119.316 120.570 -0.128 0.000 3.194 27 I HA -0.013 4.155 4.170 -0.002 0.000 0.271 27 I C 1.317 177.194 176.117 -0.401 0.000 1.150 27 I CA 0.265 61.356 61.300 -0.349 0.000 1.440 27 I CB 0.137 37.761 38.000 -0.627 0.000 1.276 27 I HN -0.093 nan 8.210 nan 0.000 0.457 28 Y N 1.255 121.573 120.300 0.030 0.000 2.458 28 Y HA 0.469 5.017 4.550 -0.003 0.000 0.256 28 Y C 1.191 177.114 175.900 0.039 0.000 1.159 28 Y CA 0.217 58.342 58.100 0.042 0.000 1.261 28 Y CB 0.417 38.906 38.460 0.049 0.000 1.119 28 Y HN 0.190 nan 8.280 nan 0.000 0.524 29 G N -0.038 108.842 108.800 0.134 0.000 2.712 29 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.683 29 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.683 29 G C 0.268 175.217 174.900 0.082 0.000 1.320 29 G CA -0.218 44.936 45.100 0.091 0.000 0.847 29 G HN 0.064 nan 8.290 nan 0.000 0.553 30 S N 0.090 115.821 115.700 0.052 0.000 2.539 30 S HA 0.243 4.712 4.470 -0.002 0.000 0.221 30 S C 0.269 174.884 174.600 0.024 0.000 0.987 30 S CA 0.142 58.364 58.200 0.036 0.000 0.929 30 S CB 0.289 63.504 63.200 0.024 0.000 0.832 30 S HN 0.616 nan 8.310 nan 0.000 0.492 31 D N 3.426 123.841 120.400 0.025 0.000 2.302 31 D HA 0.250 4.888 4.640 -0.002 0.000 0.248 31 D C 0.670 176.970 176.300 0.000 0.000 1.094 31 D CA 0.264 54.266 54.000 0.003 0.000 0.897 31 D CB 1.390 42.187 40.800 -0.004 0.000 1.200 31 D HN 0.280 nan 8.370 nan 0.000 0.429 32 T N -1.002 113.539 114.554 -0.021 0.000 2.824 32 T HA 0.136 4.485 4.350 -0.002 0.000 0.277 32 T C 1.299 175.970 174.700 -0.049 0.000 0.975 32 T CA -0.760 61.324 62.100 -0.026 0.000 0.966 32 T CB 0.872 69.721 68.868 -0.032 0.000 1.054 32 T HN 0.083 nan 8.240 nan 0.000 0.533 33 L N 1.182 122.386 121.223 -0.032 0.000 2.083 33 L HA 0.122 4.460 4.340 -0.002 0.000 0.209 33 L C 2.847 179.628 176.870 -0.148 0.000 1.083 33 L CA 2.254 57.082 54.840 -0.020 0.000 0.752 33 L CB -1.573 40.531 42.059 0.076 0.000 0.899 33 L HN 0.955 nan 8.230 nan 0.000 0.433 34 A N -0.952 121.780 122.820 -0.146 0.000 1.902 34 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 34 A C 1.990 179.431 177.584 -0.239 0.000 1.181 34 A CA 1.848 53.756 52.037 -0.216 0.000 0.623 34 A CB -0.727 18.197 19.000 -0.127 0.000 0.818 34 A HN 0.483 nan 8.150 nan 0.000 0.443 35 D N -0.144 120.157 120.400 -0.165 0.000 2.123 35 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 35 D C 2.077 178.264 176.300 -0.189 0.000 0.992 35 D CA 1.566 55.481 54.000 -0.142 0.000 0.833 35 D CB -0.495 40.252 40.800 -0.089 0.000 0.954 35 D HN 0.241 nan 8.370 nan 0.000 0.455 36 V N 1.034 120.810 119.914 -0.231 0.000 2.343 36 V HA -0.218 3.900 4.120 -0.002 0.000 0.247 36 V C 2.481 178.335 176.094 -0.400 0.000 1.051 36 V CA 1.751 63.879 62.300 -0.287 0.000 1.036 36 V CB -0.497 31.106 31.823 -0.366 0.000 0.654 36 V HN 0.220 nan 8.190 nan 0.000 0.451 37 E N 0.482 120.212 120.200 -0.783 0.000 2.085 37 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 37 E C 2.220 178.558 176.600 -0.437 0.000 0.994 37 E CA 1.567 57.329 56.400 -1.062 0.000 0.801 37 E CB -0.262 28.619 29.700 -1.364 0.000 0.743 37 E HN 0.564 nan 8.360 nan 0.000 0.453 38 A N 0.917 123.555 122.820 -0.303 0.000 1.940 38 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 38 A C 2.207 179.724 177.584 -0.112 0.000 1.176 38 A CA 1.234 53.169 52.037 -0.171 0.000 0.631 38 A CB -0.650 18.268 19.000 -0.137 0.000 0.814 38 A HN 0.329 nan 8.150 nan 0.000 0.446 39 L N -0.940 120.217 121.223 -0.111 0.000 2.046 39 L HA -0.259 4.080 4.340 -0.002 0.000 0.208 39 L C 2.732 179.594 176.870 -0.013 0.000 1.077 39 L CA 1.388 56.197 54.840 -0.053 0.000 0.747 39 L CB -0.663 41.366 42.059 -0.050 0.000 0.896 39 L HN 0.498 nan 8.230 nan 0.000 0.432 40 C N -1.251 118.039 119.300 -0.017 0.000 2.446 40 C HA -0.110 4.348 4.460 -0.002 0.000 0.277 40 C C 2.819 177.838 174.990 0.048 0.000 1.275 40 C CA 0.318 59.372 59.018 0.059 0.000 1.727 40 C CB -0.453 27.370 27.740 0.139 0.000 2.010 40 C HN 0.334 nan 8.230 nan 0.000 0.486 41 V N 1.296 121.209 119.914 -0.002 0.000 2.332 41 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 41 V C 2.522 178.624 176.094 0.013 0.000 1.055 41 V CA 2.273 64.573 62.300 0.001 0.000 1.038 41 V CB -0.640 31.158 31.823 -0.042 0.000 0.651 41 V HN 0.612 nan 8.190 nan 0.000 0.450 42 K N 0.149 120.552 120.400 0.004 0.000 2.062 42 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 42 K C 2.206 178.830 176.600 0.041 0.000 1.051 42 K CA 1.402 57.696 56.287 0.012 0.000 0.941 42 K CB -0.330 32.169 32.500 -0.002 0.000 0.719 42 K HN 0.389 nan 8.250 nan 0.000 0.440 43 A N 1.161 124.021 122.820 0.068 0.000 1.877 43 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 43 A C 2.355 180.051 177.584 0.187 0.000 1.186 43 A CA 1.973 54.085 52.037 0.125 0.000 0.620 43 A CB -0.907 18.173 19.000 0.134 0.000 0.822 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 A N -0.361 122.546 122.820 0.144 0.000 1.930 44 A HA 0.235 4.554 4.320 -0.002 0.000 0.217 44 A C 2.470 180.134 177.584 0.134 0.000 1.175 44 A CA 1.848 53.979 52.037 0.157 0.000 0.627 44 A CB -0.918 18.143 19.000 0.101 0.000 0.815 44 A HN 1.045 nan 8.150 nan 0.000 0.443 45 A N 0.040 122.905 122.820 0.075 0.000 1.933 45 A HA 0.155 4.474 4.320 -0.002 0.000 0.218 45 A C 2.457 180.048 177.584 0.012 0.000 1.175 45 A CA 1.914 53.974 52.037 0.038 0.000 0.628 45 A CB -0.977 18.032 19.000 0.016 0.000 0.814 45 A HN 1.097 nan 8.150 nan 0.000 0.444 46 A N -1.161 121.650 122.820 -0.015 0.000 1.986 46 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 46 A C 1.790 179.220 177.584 -0.256 0.000 1.171 46 A CA 1.599 53.553 52.037 -0.138 0.000 0.640 46 A CB -0.803 18.094 19.000 -0.172 0.000 0.811 46 A HN 0.701 nan 8.150 nan 0.000 0.451 47 H N -1.553 117.530 119.070 0.021 0.000 2.517 47 H HA 0.281 4.836 4.556 -0.002 0.000 0.282 47 H C 1.497 176.834 175.328 0.016 0.000 1.023 47 H CA 0.449 56.509 56.048 0.021 0.000 1.169 47 H CB -0.036 29.742 29.762 0.027 0.000 1.454 47 H HN 0.634 nan 8.280 nan 0.000 0.556 48 G N 1.084 109.928 108.800 0.074 0.000 2.176 48 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 48 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 48 G C 0.609 175.543 174.900 0.057 0.000 1.024 48 G CA 0.341 45.471 45.100 0.050 0.000 0.755 48 G HN 0.708 nan 8.290 nan 0.000 0.507 49 G N -1.515 107.332 108.800 0.078 0.000 2.932 49 G HA2 0.995 4.954 3.960 -0.002 0.000 0.283 49 G HA3 0.995 4.954 3.960 -0.002 0.000 0.283 49 G C -0.107 174.822 174.900 0.048 0.000 1.336 49 G CA 0.506 45.643 45.100 0.061 0.000 1.056 49 G HN 1.357 nan 8.290 nan 0.000 0.522 50 T N -3.017 111.559 114.554 0.037 0.000 2.883 50 T HA 0.718 5.067 4.350 -0.002 0.000 0.296 50 T C -0.403 174.327 174.700 0.050 0.000 1.117 50 T CA -0.371 61.749 62.100 0.033 0.000 1.006 50 T CB 1.332 70.207 68.868 0.011 0.000 1.191 50 T HN 1.503 nan 8.240 nan 0.000 0.508 51 V N -1.495 118.455 119.914 0.060 0.000 2.960 51 V HA 0.850 4.969 4.120 -0.002 0.000 0.315 51 V C -1.396 174.758 176.094 0.101 0.000 1.087 51 V CA -0.845 61.514 62.300 0.099 0.000 0.982 51 V CB 1.929 33.831 31.823 0.132 0.000 1.039 51 V HN 1.026 nan 8.190 nan 0.000 0.437 52 D N 2.091 122.571 120.400 0.133 0.000 2.408 52 D HA 0.336 4.974 4.640 -0.002 0.000 0.261 52 D C -1.416 174.933 176.300 0.082 0.000 1.190 52 D CA -0.281 53.783 54.000 0.107 0.000 0.910 52 D CB 0.960 41.865 40.800 0.175 0.000 1.097 52 D HN 0.575 nan 8.370 nan 0.000 0.522 53 F N 4.001 123.911 119.950 -0.066 0.000 2.405 53 F HA 0.498 5.024 4.527 -0.001 0.000 0.355 53 F C -0.003 175.724 175.800 -0.121 0.000 1.121 53 F CA -0.417 57.538 58.000 -0.075 0.000 1.112 53 F CB 0.546 39.510 39.000 -0.061 0.000 1.126 53 F HN 0.139 nan 8.300 nan 0.000 0.481 54 R N 4.351 124.679 120.500 -0.287 0.000 2.808 54 R HA 0.469 4.807 4.340 -0.002 0.000 0.272 54 R C -1.544 174.699 176.300 -0.095 0.000 0.995 54 R CA -1.234 54.726 56.100 -0.234 0.000 0.917 54 R CB 2.265 32.164 30.300 -0.669 0.000 1.217 54 R HN 0.503 nan 8.270 nan 0.000 0.471 55 Q N 1.387 121.280 119.800 0.157 0.000 2.315 55 Q HA 0.442 4.781 4.340 -0.002 0.000 0.273 55 Q C -1.804 174.403 176.000 0.346 0.000 1.053 55 Q CA -0.282 55.647 55.803 0.210 0.000 0.817 55 Q CB 2.759 31.566 28.738 0.115 0.000 1.326 55 Q HN 0.644 nan 8.270 nan 0.000 0.423 56 S N 2.658 118.489 115.700 0.218 0.000 2.536 56 S HA 0.456 4.925 4.470 -0.002 0.000 0.271 56 S C -0.310 174.273 174.600 -0.028 0.000 1.134 56 S CA -0.482 57.759 58.200 0.069 0.000 0.897 56 S CB 1.008 64.116 63.200 -0.152 0.000 1.094 56 S HN 0.670 nan 8.310 nan 0.000 0.473 57 N N 1.889 120.492 118.700 -0.162 0.000 2.461 57 N HA 0.073 4.811 4.740 -0.002 0.000 0.188 57 N C -0.486 174.908 175.510 -0.194 0.000 1.134 57 N CA 0.529 53.429 53.050 -0.250 0.000 0.878 57 N CB -0.080 38.193 38.487 -0.358 0.000 0.972 57 N HN 0.600 nan 8.380 nan 0.000 0.456 58 H N 0.275 119.381 119.070 0.060 0.000 2.504 58 H HA 0.111 4.665 4.556 -0.003 0.000 0.322 58 H C 0.911 176.174 175.328 -0.108 0.000 1.055 58 H CA -0.280 55.767 56.048 -0.001 0.000 1.231 58 H CB 2.055 31.745 29.762 -0.120 0.000 1.417 58 H HN 0.186 nan 8.280 nan 0.000 0.472 59 E N 3.277 123.391 120.200 -0.143 0.000 2.058 59 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 59 E C 1.956 178.367 176.600 -0.315 0.000 0.997 59 E CA 1.402 57.504 56.400 -0.497 0.000 0.801 59 E CB -0.124 29.064 29.700 -0.854 0.000 0.746 59 E HN 0.890 nan 8.360 nan 0.000 0.450 60 G N 0.532 109.186 108.800 -0.242 0.000 2.408 60 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 60 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 60 G C 1.427 176.141 174.900 -0.310 0.000 1.150 60 G CA 0.817 45.774 45.100 -0.239 0.000 0.776 60 G HN 0.394 nan 8.290 nan 0.000 0.542 61 E N -0.047 119.932 120.200 -0.370 0.000 2.072 61 E HA -0.031 4.318 4.350 -0.002 0.000 0.191 61 E C 2.486 178.560 176.600 -0.876 0.000 0.985 61 E CA 0.384 56.389 56.400 -0.659 0.000 0.801 61 E CB -0.167 29.114 29.700 -0.698 0.000 0.750 61 E HN 0.448 nan 8.360 nan 0.000 0.452 62 L N 0.176 121.073 121.223 -0.544 0.000 2.083 62 L HA -0.184 4.154 4.340 -0.002 0.000 0.209 62 L C 2.471 179.199 176.870 -0.236 0.000 1.083 62 L CA 0.679 55.340 54.840 -0.297 0.000 0.752 62 L CB -0.348 41.642 42.059 -0.114 0.000 0.899 62 L HN 0.092 nan 8.230 nan 0.000 0.433 63 V N -0.349 119.382 119.914 -0.305 0.000 2.427 63 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 63 V C 2.113 177.885 176.094 -0.538 0.000 1.051 63 V CA 1.779 63.853 62.300 -0.377 0.000 1.048 63 V CB -0.486 31.122 31.823 -0.359 0.000 0.666 63 V HN 0.431 nan 8.190 nan 0.000 0.456 64 D N -0.932 119.228 120.400 -0.400 0.000 2.117 64 D HA -0.183 4.455 4.640 -0.002 0.000 0.197 64 D C 1.946 178.264 176.300 0.029 0.000 0.987 64 D CA 1.192 55.055 54.000 -0.228 0.000 0.829 64 D CB -0.217 40.492 40.800 -0.153 0.000 0.961 64 D HN 0.515 nan 8.370 nan 0.000 0.460 65 W N 1.109 122.332 121.300 -0.128 0.000 2.388 65 W HA 0.070 4.729 4.660 -0.001 0.000 0.294 65 W C 2.370 178.816 176.519 -0.122 0.000 1.212 65 W CA -0.153 57.127 57.345 -0.107 0.000 1.271 65 W CB -1.114 28.285 29.460 -0.102 0.000 1.126 65 W HN 0.005 nan 8.180 nan 0.000 0.535 66 I N -0.793 119.827 120.570 0.084 0.000 2.226 66 I HA -0.339 3.830 4.170 -0.002 0.000 0.245 66 I C 2.309 178.492 176.117 0.111 0.000 1.100 66 I CA 1.648 62.968 61.300 0.035 0.000 1.374 66 I CB -0.726 37.267 38.000 -0.011 0.000 1.057 66 I HN 0.048 nan 8.210 nan 0.000 0.413 67 H N -0.266 118.831 119.070 0.044 0.000 2.387 67 H HA -0.215 4.339 4.556 -0.004 0.000 0.299 67 H C 2.213 177.573 175.328 0.052 0.000 1.090 67 H CA 1.276 57.348 56.048 0.039 0.000 1.332 67 H CB 0.059 29.841 29.762 0.032 0.000 1.386 67 H HN 0.396 nan 8.280 nan 0.000 0.516 68 E N 0.975 121.290 120.200 0.193 0.000 2.077 68 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 68 E C 2.374 179.047 176.600 0.122 0.000 0.989 68 E CA 0.775 57.259 56.400 0.141 0.000 0.800 68 E CB -0.026 29.748 29.700 0.125 0.000 0.746 68 E HN 0.464 nan 8.360 nan 0.000 0.452 69 A N 1.482 124.315 122.820 0.022 0.000 1.969 69 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 69 A C 2.159 179.821 177.584 0.130 0.000 1.169 69 A CA 1.324 53.358 52.037 -0.005 0.000 0.635 69 A CB -0.542 18.368 19.000 -0.151 0.000 0.810 69 A HN 0.248 nan 8.150 nan 0.000 0.445 70 R N -0.296 120.266 120.500 0.103 0.000 2.105 70 R HA -0.106 4.232 4.340 -0.002 0.000 0.239 70 R C 1.537 177.889 176.300 0.087 0.000 1.135 70 R CA 1.852 58.005 56.100 0.088 0.000 0.967 70 R CB -0.294 30.057 30.300 0.085 0.000 0.861 70 R HN 0.533 nan 8.270 nan 0.000 0.442 71 L N -0.610 120.675 121.223 0.102 0.000 2.357 71 L HA 0.104 4.443 4.340 -0.002 0.000 0.211 71 L C 1.292 178.218 176.870 0.094 0.000 1.075 71 L CA 0.404 55.294 54.840 0.083 0.000 0.830 71 L CB 0.012 42.115 42.059 0.074 0.000 0.996 71 L HN 0.170 nan 8.230 nan 0.000 0.467 72 N N -1.959 116.843 118.700 0.169 0.000 2.171 72 N HA 0.112 4.850 4.740 -0.002 0.000 0.212 72 N C -0.270 175.213 175.510 -0.045 0.000 1.184 72 N CA 0.087 53.194 53.050 0.095 0.000 0.888 72 N CB 0.917 39.487 38.487 0.139 0.000 1.038 72 N HN 0.281 nan 8.380 nan 0.000 0.517 73 H N -0.831 118.248 119.070 0.014 0.000 2.731 73 H HA 0.233 4.788 4.556 -0.002 0.000 0.368 73 H C 1.078 176.414 175.328 0.013 0.000 1.168 73 H CA -0.928 55.127 56.048 0.011 0.000 1.181 73 H CB 1.533 31.300 29.762 0.010 0.000 1.743 73 H HN 0.058 nan 8.280 nan 0.000 0.547 74 C N -0.397 118.965 119.300 0.103 0.000 2.673 74 C HA 0.706 5.164 4.460 -0.002 0.000 0.264 74 C C 0.980 176.009 174.990 0.065 0.000 1.304 74 C CA 0.466 59.521 59.018 0.062 0.000 1.727 74 C CB -1.102 26.657 27.740 0.031 0.000 1.932 74 C HN 0.883 nan 8.230 nan 0.000 0.563 75 G N -0.167 108.686 108.800 0.089 0.000 2.349 75 G HA2 0.550 4.509 3.960 -0.002 0.000 0.294 75 G HA3 0.550 4.509 3.960 -0.002 0.000 0.294 75 G C -1.982 172.953 174.900 0.059 0.000 1.380 75 G CA -0.680 44.455 45.100 0.059 0.000 0.811 75 G HN 0.272 nan 8.290 nan 0.000 0.519 76 I N 0.363 120.951 120.570 0.030 0.000 2.478 76 I HA 0.412 4.580 4.170 -0.002 0.000 0.287 76 I C -0.507 175.612 176.117 0.003 0.000 1.042 76 I CA -1.046 60.259 61.300 0.010 0.000 1.067 76 I CB 2.351 40.348 38.000 -0.004 0.000 1.233 76 I HN 0.223 nan 8.210 nan 0.000 0.431 77 V N 7.221 127.138 119.914 0.005 0.000 2.350 77 V HA 0.441 4.559 4.120 -0.002 0.000 0.276 77 V C -0.146 175.928 176.094 -0.033 0.000 1.028 77 V CA -0.433 61.865 62.300 -0.004 0.000 0.860 77 V CB 1.696 33.544 31.823 0.041 0.000 0.990 77 V HN 0.529 nan 8.190 nan 0.000 0.453 78 I N 4.771 125.298 120.570 -0.072 0.000 2.465 78 I HA 0.532 4.700 4.170 -0.002 0.000 0.291 78 I C -0.636 175.387 176.117 -0.158 0.000 1.014 78 I CA -0.513 60.738 61.300 -0.081 0.000 1.093 78 I CB 1.828 39.798 38.000 -0.049 0.000 1.267 78 I HN 0.594 nan 8.210 nan 0.000 0.431 79 N N 9.048 127.674 118.700 -0.124 0.000 2.546 79 N HA 0.431 5.170 4.740 -0.002 0.000 0.238 79 N C -2.291 173.189 175.510 -0.050 0.000 0.984 79 N CA -2.471 50.487 53.050 -0.154 0.000 0.935 79 N CB 1.598 40.019 38.487 -0.111 0.000 1.122 79 N HN 0.303 nan 8.380 nan 0.000 0.510 80 P HA 0.086 nan 4.420 nan 0.000 0.233 80 P C 0.470 177.776 177.300 0.011 0.000 1.167 80 P CA 0.686 63.801 63.100 0.025 0.000 0.770 80 P CB 0.170 31.896 31.700 0.043 0.000 0.837 81 A N 0.487 123.310 122.820 0.005 0.000 5.483 81 A HA -0.305 4.013 4.320 -0.002 0.000 0.309 81 A C 2.030 179.583 177.584 -0.050 0.000 1.898 81 A CA 1.758 53.788 52.037 -0.012 0.000 0.716 81 A CB -2.152 16.794 19.000 -0.089 0.000 1.309 81 A HN 0.280 nan 8.150 nan 0.000 0.380 82 A N -2.344 120.417 122.820 -0.099 0.000 1.978 82 A HA -0.002 4.317 4.320 -0.002 0.000 0.220 82 A C 1.845 179.441 177.584 0.021 0.000 1.170 82 A CA 2.318 54.355 52.037 -0.001 0.000 0.636 82 A CB -0.910 18.045 19.000 -0.075 0.000 0.810 82 A HN 1.044 nan 8.150 nan 0.000 0.448 83 Y N 0.532 120.831 120.300 -0.002 0.000 2.384 83 Y HA -0.224 4.326 4.550 -0.001 0.000 0.289 83 Y C 2.886 178.765 175.900 -0.035 0.000 1.152 83 Y CA 0.480 58.576 58.100 -0.007 0.000 1.258 83 Y CB -0.260 38.187 38.460 -0.021 0.000 0.979 83 Y HN 0.320 nan 8.280 nan 0.000 0.549 84 S N -0.691 114.977 115.700 -0.053 0.000 2.359 84 S HA -0.213 4.255 4.470 -0.002 0.000 0.224 84 S C 1.413 175.941 174.600 -0.119 0.000 1.035 84 S CA 1.461 59.563 58.200 -0.162 0.000 1.018 84 S CB -0.392 62.589 63.200 -0.366 0.000 0.876 84 S HN 0.582 nan 8.310 nan 0.000 0.448 85 H N 0.406 119.594 119.070 0.196 0.000 2.547 85 H HA 0.130 4.684 4.556 -0.003 0.000 0.272 85 H C 2.062 177.599 175.328 0.349 0.000 0.989 85 H CA 1.560 57.734 56.048 0.210 0.000 1.214 85 H CB -0.261 29.628 29.762 0.211 0.000 1.389 85 H HN 0.633 nan 8.280 nan 0.000 0.577 86 T N -3.792 111.017 114.554 0.425 0.000 2.969 86 T HA 0.107 4.456 4.350 -0.002 0.000 0.258 86 T C 0.854 175.679 174.700 0.208 0.000 0.962 86 T CA -0.212 62.113 62.100 0.375 0.000 0.903 86 T CB 0.038 69.067 68.868 0.268 0.000 1.177 86 T HN 0.042 nan 8.240 nan 0.000 0.511 87 S N 1.570 117.357 115.700 0.145 0.000 2.466 87 S HA 0.463 4.931 4.470 -0.002 0.000 0.313 87 S C 1.152 175.625 174.600 -0.211 0.000 1.078 87 S CA -0.592 57.560 58.200 -0.081 0.000 1.115 87 S CB 0.380 63.519 63.200 -0.102 0.000 1.006 87 S HN 0.253 nan 8.310 nan 0.000 0.487 88 V N 5.105 124.755 119.914 -0.441 0.000 2.515 88 V HA -0.108 4.010 4.120 -0.002 0.000 0.250 88 V C 2.649 178.613 176.094 -0.216 0.000 1.058 88 V CA 2.031 64.052 62.300 -0.465 0.000 1.064 88 V CB -1.028 30.503 31.823 -0.488 0.000 0.675 88 V HN 0.887 nan 8.190 nan 0.000 0.461 89 A N -0.265 122.443 122.820 -0.187 0.000 2.015 89 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 89 A C 2.160 179.671 177.584 -0.122 0.000 1.163 89 A CA 1.485 53.437 52.037 -0.142 0.000 0.646 89 A CB -0.404 18.497 19.000 -0.166 0.000 0.806 89 A HN 0.521 nan 8.150 nan 0.000 0.448 90 I N -1.002 119.496 120.570 -0.121 0.000 2.480 90 I HA -0.126 4.043 4.170 -0.002 0.000 0.251 90 I C 2.341 178.439 176.117 -0.032 0.000 1.124 90 I CA 0.629 61.880 61.300 -0.083 0.000 1.444 90 I CB -0.130 37.830 38.000 -0.066 0.000 1.098 90 I HN 0.413 nan 8.210 nan 0.000 0.428 91 L N 0.987 122.198 121.223 -0.020 0.000 1.989 91 L HA -0.251 4.088 4.340 -0.002 0.000 0.211 91 L C 1.964 178.841 176.870 0.011 0.000 1.071 91 L CA 2.111 56.963 54.840 0.020 0.000 0.749 91 L CB -0.880 41.207 42.059 0.046 0.000 0.890 91 L HN 0.154 nan 8.230 nan 0.000 0.431 92 D N 0.040 120.432 120.400 -0.012 0.000 2.123 92 D HA -0.185 4.454 4.640 -0.002 0.000 0.196 92 D C 2.202 178.524 176.300 0.036 0.000 0.992 92 D CA 1.668 55.671 54.000 0.005 0.000 0.833 92 D CB -0.302 40.493 40.800 -0.010 0.000 0.954 92 D HN 0.541 nan 8.370 nan 0.000 0.455 93 A N 0.799 123.641 122.820 0.036 0.000 1.883 93 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 93 A C 2.433 180.067 177.584 0.084 0.000 1.186 93 A CA 1.187 53.277 52.037 0.089 0.000 0.624 93 A CB -0.916 18.063 19.000 -0.034 0.000 0.822 93 A HN 0.252 nan 8.150 nan 0.000 0.444 94 L N -0.517 120.731 121.223 0.042 0.000 2.127 94 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 94 L C 2.115 179.011 176.870 0.043 0.000 1.089 94 L CA 1.660 56.524 54.840 0.041 0.000 0.757 94 L CB -0.705 41.371 42.059 0.028 0.000 0.899 94 L HN 0.492 nan 8.230 nan 0.000 0.434 95 N N -0.904 117.820 118.700 0.041 0.000 2.459 95 N HA -0.138 4.600 4.740 -0.002 0.000 0.181 95 N C 1.692 177.221 175.510 0.033 0.000 1.046 95 N CA 1.297 54.368 53.050 0.035 0.000 0.904 95 N CB 0.018 38.524 38.487 0.031 0.000 0.964 95 N HN 0.458 nan 8.380 nan 0.000 0.444 96 T N -2.356 112.224 114.554 0.043 0.000 3.055 96 T HA 0.029 4.377 4.350 -0.002 0.000 0.265 96 T C 0.970 175.686 174.700 0.027 0.000 1.111 96 T CA 0.220 62.336 62.100 0.026 0.000 1.118 96 T CB -0.440 68.439 68.868 0.017 0.000 0.909 96 T HN 0.091 nan 8.240 nan 0.000 0.501 97 C N 3.700 123.024 119.300 0.040 0.000 2.298 97 C HA 0.361 4.819 4.460 -0.002 0.000 0.451 97 C C 0.506 175.514 174.990 0.029 0.000 1.028 97 C CA -1.584 57.457 59.018 0.039 0.000 1.324 97 C CB -2.196 25.572 27.740 0.047 0.000 1.534 97 C HN 0.478 nan 8.230 nan 0.000 0.528 98 D N 1.188 121.602 120.400 0.022 0.000 2.451 98 D HA 0.311 4.950 4.640 -0.002 0.000 0.254 98 D C 1.406 177.718 176.300 0.019 0.000 1.204 98 D CA 2.011 56.022 54.000 0.018 0.000 0.896 98 D CB 0.228 41.035 40.800 0.013 0.000 1.136 98 D HN 0.842 nan 8.370 nan 0.000 0.499 99 G N 3.032 111.844 108.800 0.019 0.000 2.205 99 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.261 99 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.261 99 G C 0.328 175.240 174.900 0.020 0.000 0.980 99 G CA 0.350 45.461 45.100 0.017 0.000 0.632 99 G HN 0.600 nan 8.290 nan 0.000 0.533 100 L N 2.838 124.076 121.223 0.025 0.000 2.410 100 L HA 0.577 4.916 4.340 -0.002 0.000 0.273 100 L C -1.724 175.160 176.870 0.024 0.000 1.152 100 L CA -2.038 52.819 54.840 0.029 0.000 0.855 100 L CB 0.344 42.425 42.059 0.037 0.000 1.129 100 L HN -0.047 nan 8.230 nan 0.000 0.463 101 P HA 0.194 nan 4.420 nan 0.000 0.276 101 P C -1.317 175.992 177.300 0.015 0.000 1.235 101 P CA -0.074 63.035 63.100 0.015 0.000 0.772 101 P CB 0.946 32.653 31.700 0.012 0.000 0.871 102 V N 4.513 124.433 119.914 0.010 0.000 2.531 102 V HA 0.355 4.474 4.120 -0.002 0.000 0.301 102 V C -0.150 175.940 176.094 -0.006 0.000 1.034 102 V CA -0.660 61.642 62.300 0.003 0.000 0.865 102 V CB 2.407 34.233 31.823 0.005 0.000 0.995 102 V HN 0.201 nan 8.190 nan 0.000 0.424 103 V N 3.748 123.652 119.914 -0.016 0.000 2.444 103 V HA 0.436 4.555 4.120 -0.002 0.000 0.294 103 V C -0.085 175.966 176.094 -0.072 0.000 1.022 103 V CA -0.633 61.649 62.300 -0.030 0.000 0.850 103 V CB 1.814 33.627 31.823 -0.017 0.000 0.992 103 V HN 0.959 nan 8.190 nan 0.000 0.426 104 E N 3.636 123.779 120.200 -0.095 0.000 2.227 104 E HA 0.584 4.932 4.350 -0.002 0.000 0.282 104 E C -1.456 174.974 176.600 -0.283 0.000 1.015 104 E CA -0.363 55.927 56.400 -0.183 0.000 0.823 104 E CB 1.682 31.288 29.700 -0.156 0.000 1.081 104 E HN 0.499 nan 8.360 nan 0.000 0.396 105 V N 5.426 125.080 119.914 -0.434 0.000 2.540 105 V HA 0.287 4.406 4.120 -0.002 0.000 0.302 105 V C -0.792 174.929 176.094 -0.622 0.000 1.035 105 V CA -0.849 61.159 62.300 -0.486 0.000 0.873 105 V CB 1.676 33.124 31.823 -0.624 0.000 0.992 105 V HN 0.686 nan 8.190 nan 0.000 0.428 106 H N 4.926 123.930 119.070 -0.109 0.000 2.646 106 H HA 0.479 5.033 4.556 -0.003 0.000 0.328 106 H C 0.781 176.111 175.328 0.002 0.000 0.998 106 H CA -0.554 55.473 56.048 -0.035 0.000 1.225 106 H CB 2.205 31.964 29.762 -0.004 0.000 1.457 106 H HN 0.509 nan 8.280 nan 0.000 0.505 107 I N 1.375 122.044 120.570 0.164 0.000 2.179 107 I HA -0.219 3.949 4.170 -0.002 0.000 0.242 107 I C 1.424 177.641 176.117 0.168 0.000 1.088 107 I CA 1.142 62.557 61.300 0.191 0.000 1.357 107 I CB 0.056 38.243 38.000 0.312 0.000 1.051 107 I HN 0.408 nan 8.210 nan 0.000 0.409 108 S N 0.721 116.533 115.700 0.187 0.000 2.693 108 S HA 0.166 4.634 4.470 -0.002 0.000 0.276 108 S C 0.183 174.801 174.600 0.029 0.000 1.192 108 S CA -0.764 57.458 58.200 0.037 0.000 0.994 108 S CB 1.167 64.313 63.200 -0.089 0.000 1.012 108 S HN 0.210 nan 8.310 nan 0.000 0.550 109 N N 1.421 120.112 118.700 -0.015 0.000 2.605 109 N HA 0.089 4.828 4.740 -0.002 0.000 0.258 109 N C 1.220 176.654 175.510 -0.126 0.000 1.156 109 N CA -0.646 52.391 53.050 -0.022 0.000 1.008 109 N CB -0.662 37.834 38.487 0.014 0.000 1.354 109 N HN 0.757 nan 8.380 nan 0.000 0.509 110 I N 0.115 120.534 120.570 -0.252 0.000 2.399 110 I HA -0.250 3.919 4.170 -0.002 0.000 0.254 110 I C 0.962 176.836 176.117 -0.405 0.000 1.146 110 I CA 1.294 62.385 61.300 -0.350 0.000 1.412 110 I CB -0.338 37.388 38.000 -0.458 0.000 1.076 110 I HN 0.352 nan 8.210 nan 0.000 0.432 111 H N 1.463 120.433 119.070 -0.166 0.000 2.546 111 H HA 0.021 4.576 4.556 -0.003 0.000 0.277 111 H C 1.363 176.521 175.328 -0.284 0.000 1.004 111 H CA 1.033 56.864 56.048 -0.363 0.000 1.231 111 H CB -0.141 29.459 29.762 -0.270 0.000 1.382 111 H HN 0.675 nan 8.280 nan 0.000 0.580 112 Q N 0.291 120.049 119.800 -0.069 0.000 2.319 112 Q HA 0.157 4.495 4.340 -0.002 0.000 0.202 112 Q C 0.741 176.735 176.000 -0.011 0.000 0.896 112 Q CA -0.065 55.721 55.803 -0.028 0.000 0.942 112 Q CB 1.058 29.779 28.738 -0.030 0.000 1.083 112 Q HN 0.326 nan 8.270 nan 0.000 0.510 113 R N 0.459 120.955 120.500 -0.007 0.000 2.917 113 R HA 0.284 4.622 4.340 -0.002 0.000 0.220 113 R C -0.264 175.965 176.300 -0.119 0.000 1.485 113 R CA -0.864 55.188 56.100 -0.080 0.000 1.037 113 R CB 0.451 30.653 30.300 -0.164 0.000 1.929 113 R HN -0.021 nan 8.270 nan 0.000 0.526 114 E N 1.369 121.349 120.200 -0.367 0.000 2.418 114 E HA -0.011 4.338 4.350 -0.002 0.000 0.261 114 E C -1.865 174.244 176.600 -0.818 0.000 1.070 114 E CA -0.916 55.166 56.400 -0.531 0.000 0.931 114 E CB 0.093 29.310 29.700 -0.804 0.000 0.954 114 E HN 0.241 nan 8.360 nan 0.000 0.439 115 P HA -0.155 nan 4.420 nan 0.000 0.218 115 P C 0.716 177.606 177.300 -0.684 0.000 1.148 115 P CA 1.017 63.462 63.100 -1.091 0.000 0.822 115 P CB -0.026 31.406 31.700 -0.447 0.000 0.784 116 F N -1.039 118.703 119.950 -0.346 0.000 2.546 116 F HA 0.037 4.563 4.527 -0.002 0.000 0.298 116 F C 1.561 177.138 175.800 -0.372 0.000 1.120 116 F CA 0.622 58.475 58.000 -0.246 0.000 1.456 116 F CB -1.142 37.760 39.000 -0.164 0.000 1.088 116 F HN -0.207 nan 8.300 nan 0.000 0.572 117 R N -0.506 119.530 120.500 -0.773 0.000 2.312 117 R HA 0.117 4.456 4.340 -0.002 0.000 0.205 117 R C 1.483 177.618 176.300 -0.276 0.000 0.904 117 R CA 0.371 55.967 56.100 -0.839 0.000 1.052 117 R CB -0.545 29.321 30.300 -0.724 0.000 1.014 117 R HN 0.528 nan 8.270 nan 0.000 0.503 118 H N -0.889 118.040 119.070 -0.236 0.000 2.457 118 H HA -0.046 4.509 4.556 -0.002 0.000 0.294 118 H C 0.605 175.965 175.328 0.054 0.000 1.064 118 H CA 0.452 56.454 56.048 -0.076 0.000 1.330 118 H CB 0.236 29.997 29.762 -0.003 0.000 1.395 118 H HN 0.121 nan 8.280 nan 0.000 0.541 119 H N 0.596 119.740 119.070 0.125 0.000 2.458 119 H HA 0.279 4.833 4.556 -0.002 0.000 0.330 119 H C -0.926 174.482 175.328 0.134 0.000 1.111 119 H CA -0.258 55.838 56.048 0.080 0.000 1.245 119 H CB 1.773 31.523 29.762 -0.021 0.000 1.456 119 H HN 0.046 nan 8.280 nan 0.000 0.488 120 S N 4.380 119.658 115.700 -0.703 0.000 2.561 120 S HA 0.184 4.653 4.470 -0.002 0.000 0.303 120 S C 0.228 174.412 174.600 -0.692 0.000 1.110 120 S CA -0.656 57.234 58.200 -0.517 0.000 1.034 120 S CB 0.580 63.704 63.200 -0.126 0.000 1.010 120 S HN 0.634 nan 8.310 nan 0.000 0.482 121 Y N 3.190 123.307 120.300 -0.305 0.000 2.207 121 Y HA -0.141 4.409 4.550 -0.001 0.000 0.287 121 Y C 2.400 178.272 175.900 -0.047 0.000 1.156 121 Y CA 1.579 59.632 58.100 -0.079 0.000 1.182 121 Y CB -0.199 38.290 38.460 0.048 0.000 0.979 121 Y HN 0.586 nan 8.280 nan 0.000 0.521 122 V N -0.271 119.695 119.914 0.088 0.000 2.407 122 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 122 V C 2.355 178.469 176.094 0.034 0.000 1.055 122 V CA 1.971 64.305 62.300 0.056 0.000 1.049 122 V CB -0.941 30.901 31.823 0.032 0.000 0.662 122 V HN 0.589 nan 8.190 nan 0.000 0.455 123 S N 0.735 116.442 115.700 0.013 0.000 2.469 123 S HA -0.280 4.189 4.470 -0.002 0.000 0.238 123 S C 1.734 176.353 174.600 0.032 0.000 0.998 123 S CA 1.534 59.746 58.200 0.021 0.000 0.957 123 S CB -0.505 62.709 63.200 0.023 0.000 0.764 123 S HN 0.803 nan 8.310 nan 0.000 0.514 124 Q N 0.047 119.876 119.800 0.049 0.000 2.378 124 Q HA 0.151 4.490 4.340 -0.002 0.000 0.205 124 Q C 2.076 178.111 176.000 0.058 0.000 0.954 124 Q CA 0.882 56.726 55.803 0.067 0.000 0.901 124 Q CB -0.143 28.658 28.738 0.104 0.000 0.981 124 Q HN 0.526 nan 8.270 nan 0.000 0.483 125 R N 1.257 121.788 120.500 0.051 0.000 2.191 125 R HA 0.250 4.589 4.340 -0.002 0.000 0.196 125 R C 0.129 176.446 176.300 0.028 0.000 0.991 125 R CA 0.681 56.806 56.100 0.040 0.000 1.075 125 R CB -0.166 30.159 30.300 0.042 0.000 1.040 125 R HN 0.121 nan 8.270 nan 0.000 0.526 126 A N 1.425 124.259 122.820 0.022 0.000 2.531 126 A HA 0.027 4.346 4.320 -0.002 0.000 0.236 126 A C 0.249 177.840 177.584 0.011 0.000 1.062 126 A CA 0.369 52.412 52.037 0.010 0.000 0.760 126 A CB 0.093 19.092 19.000 -0.002 0.000 0.995 126 A HN 0.492 nan 8.150 nan 0.000 0.501 127 D N 1.614 122.019 120.400 0.008 0.000 2.097 127 D HA 0.002 4.640 4.640 -0.002 0.000 0.197 127 D C 1.054 177.357 176.300 0.005 0.000 0.984 127 D CA 1.964 55.969 54.000 0.007 0.000 0.826 127 D CB 0.053 40.856 40.800 0.005 0.000 0.973 127 D HN 0.678 nan 8.370 nan 0.000 0.460 128 G N -0.568 108.232 108.800 0.001 0.000 2.569 128 G HA2 0.530 4.489 3.960 -0.002 0.000 0.300 128 G HA3 0.530 4.489 3.960 -0.002 0.000 0.300 128 G C -1.344 173.555 174.900 -0.001 0.000 1.269 128 G CA -0.352 44.748 45.100 0.001 0.000 0.959 128 G HN -0.025 nan 8.290 nan 0.000 0.478 129 V N 0.258 120.178 119.914 0.010 0.000 2.655 129 V HA 0.482 4.601 4.120 -0.002 0.000 0.301 129 V C -0.601 175.516 176.094 0.039 0.000 1.082 129 V CA -0.627 61.682 62.300 0.015 0.000 0.899 129 V CB 1.634 33.492 31.823 0.058 0.000 1.014 129 V HN 0.635 nan 8.190 nan 0.000 0.429 130 V N 3.155 123.081 119.914 0.020 0.000 2.555 130 V HA 0.972 5.090 4.120 -0.002 0.000 0.302 130 V C 0.118 176.262 176.094 0.083 0.000 1.038 130 V CA -0.363 61.977 62.300 0.068 0.000 0.887 130 V CB 1.861 33.738 31.823 0.089 0.000 0.991 130 V HN 1.098 nan 8.190 nan 0.000 0.434 131 A N 2.567 125.470 122.820 0.139 0.000 2.459 131 A HA 0.742 5.061 4.320 -0.002 0.000 0.296 131 A C 0.550 178.213 177.584 0.132 0.000 1.039 131 A CA 0.075 52.212 52.037 0.167 0.000 0.698 131 A CB 1.460 20.590 19.000 0.217 0.000 1.261 131 A HN 2.097 nan 8.150 nan 0.000 0.405 132 G N -0.023 108.842 108.800 0.108 0.000 2.143 132 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.249 132 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.249 132 G C 0.683 175.634 174.900 0.085 0.000 0.981 132 G CA 0.490 45.639 45.100 0.081 0.000 0.665 132 G HN 1.415 nan 8.290 nan 0.000 0.528 133 C N 1.220 120.576 119.300 0.094 0.000 2.614 133 C HA 0.619 5.078 4.460 -0.002 0.000 0.299 133 C C 2.061 177.064 174.990 0.022 0.000 1.293 133 C CA 0.153 59.223 59.018 0.087 0.000 1.713 133 C CB -1.449 26.399 27.740 0.180 0.000 1.890 133 C HN 1.956 nan 8.230 nan 0.000 0.602 134 G N 1.500 110.331 108.800 0.051 0.000 2.601 134 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.252 134 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.252 134 G C 0.726 175.683 174.900 0.095 0.000 1.294 134 G CA 0.554 45.694 45.100 0.066 0.000 0.912 134 G HN 1.014 nan 8.290 nan 0.000 0.574 135 V N -1.773 118.209 119.914 0.114 0.000 2.970 135 V HA 0.057 4.175 4.120 -0.002 0.000 0.260 135 V C 2.423 178.577 176.094 0.099 0.000 1.100 135 V CA 2.751 65.169 62.300 0.197 0.000 1.122 135 V CB -0.364 31.525 31.823 0.110 0.000 0.721 135 V HN 0.854 nan 8.190 nan 0.000 0.483 136 Q N 1.367 121.125 119.800 -0.070 0.000 2.234 136 Q HA -0.117 4.222 4.340 -0.002 0.000 0.206 136 Q C 2.154 177.818 176.000 -0.561 0.000 0.980 136 Q CA 1.954 57.569 55.803 -0.314 0.000 0.869 136 Q CB -0.629 27.884 28.738 -0.375 0.000 0.912 136 Q HN 0.739 nan 8.270 nan 0.000 0.436 137 G N -0.633 107.980 108.800 -0.313 0.000 2.462 137 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.220 137 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.220 137 G C 0.721 175.545 174.900 -0.127 0.000 1.121 137 G CA 0.778 45.745 45.100 -0.221 0.000 0.758 137 G HN 0.417 nan 8.290 nan 0.000 0.559 138 Y N 0.239 120.488 120.300 -0.085 0.000 2.242 138 Y HA -0.050 4.498 4.550 -0.002 0.000 0.291 138 Y C 2.940 178.840 175.900 -0.000 0.000 1.137 138 Y CA 0.717 58.810 58.100 -0.011 0.000 1.181 138 Y CB -0.335 38.147 38.460 0.036 0.000 0.989 138 Y HN 0.063 nan 8.280 nan 0.000 0.527 139 V N -0.355 119.608 119.914 0.081 0.000 2.358 139 V HA -0.298 3.820 4.120 -0.002 0.000 0.246 139 V C 2.072 178.269 176.094 0.171 0.000 1.047 139 V CA 1.705 64.046 62.300 0.068 0.000 1.035 139 V CB -0.856 30.955 31.823 -0.021 0.000 0.658 139 V HN 0.390 nan 8.190 nan 0.000 0.452 140 F N 0.925 120.917 119.950 0.069 0.000 2.043 140 F HA -0.198 4.327 4.527 -0.003 0.000 0.297 140 F C 2.605 178.415 175.800 0.017 0.000 1.121 140 F CA 1.127 59.148 58.000 0.035 0.000 1.199 140 F CB -1.121 37.891 39.000 0.021 0.000 0.968 140 F HN 0.297 nan 8.300 nan 0.000 0.478 141 G N 0.500 109.412 108.800 0.186 0.000 2.529 141 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 141 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 141 G C 1.641 176.590 174.900 0.082 0.000 1.177 141 G CA 1.472 46.626 45.100 0.091 0.000 0.773 141 G HN 0.233 nan 8.290 nan 0.000 0.573 142 V N 0.798 120.776 119.914 0.106 0.000 2.332 142 V HA -0.205 3.913 4.120 -0.002 0.000 0.248 142 V C 2.692 178.793 176.094 0.012 0.000 1.055 142 V CA 2.392 64.738 62.300 0.075 0.000 1.038 142 V CB -0.601 31.287 31.823 0.109 0.000 0.651 142 V HN 0.505 nan 8.190 nan 0.000 0.450 143 E N -0.331 119.898 120.200 0.048 0.000 2.153 143 E HA -0.264 4.084 4.350 -0.002 0.000 0.194 143 E C 2.393 178.953 176.600 -0.068 0.000 0.988 143 E CA 1.134 57.513 56.400 -0.035 0.000 0.811 143 E CB -0.149 29.616 29.700 0.108 0.000 0.746 143 E HN 0.312 nan 8.360 nan 0.000 0.466 144 R N 1.002 121.500 120.500 -0.004 0.000 2.073 144 R HA -0.078 4.261 4.340 -0.002 0.000 0.229 144 R C 1.995 178.275 176.300 -0.034 0.000 1.120 144 R CA 1.034 57.124 56.100 -0.017 0.000 0.967 144 R CB -0.338 29.965 30.300 0.004 0.000 0.862 144 R HN 0.111 nan 8.270 nan 0.000 0.436 145 I N 0.734 121.288 120.570 -0.027 0.000 2.226 145 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 145 I C 2.192 178.273 176.117 -0.060 0.000 1.100 145 I CA 1.489 62.774 61.300 -0.025 0.000 1.374 145 I CB -1.517 36.482 38.000 -0.003 0.000 1.057 145 I HN 0.244 nan 8.210 nan 0.000 0.413 146 A N 1.093 123.836 122.820 -0.129 0.000 1.917 146 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 146 A C 2.584 180.086 177.584 -0.137 0.000 1.182 146 A CA 2.370 54.282 52.037 -0.209 0.000 0.633 146 A CB -0.811 17.828 19.000 -0.602 0.000 0.819 146 A HN 0.434 nan 8.150 nan 0.000 0.448 147 A N -0.562 122.189 122.820 -0.115 0.000 1.898 147 A HA 0.027 4.345 4.320 -0.002 0.000 0.216 147 A C 2.140 179.707 177.584 -0.030 0.000 1.181 147 A CA 1.464 53.469 52.037 -0.053 0.000 0.620 147 A CB -0.530 18.447 19.000 -0.038 0.000 0.819 147 A HN 0.473 nan 8.150 nan 0.000 0.442 148 L N -1.126 120.081 121.223 -0.027 0.000 2.240 148 L HA -0.021 4.318 4.340 -0.002 0.000 0.211 148 L C 2.535 179.401 176.870 -0.006 0.000 1.106 148 L CA 0.761 55.593 54.840 -0.012 0.000 0.793 148 L CB -0.249 41.806 42.059 -0.008 0.000 0.927 148 L HN 0.404 nan 8.230 nan 0.000 0.446 149 A N -0.192 122.622 122.820 -0.010 0.000 2.307 149 A HA 0.407 4.726 4.320 -0.002 0.000 0.218 149 A C 0.989 178.574 177.584 0.002 0.000 1.228 149 A CA 0.473 52.510 52.037 -0.001 0.000 0.857 149 A CB -0.451 18.550 19.000 0.001 0.000 0.897 149 A HN 0.323 nan 8.150 nan 0.000 0.495 150 G N 0.000 108.801 108.800 0.001 0.000 5.446 150 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 150 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 150 G CA 0.000 45.105 45.100 0.009 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925