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 1g31_1_C DATA FIRST_RESID 5 DATA SEQUENCE QQLPIRAVGE YVILVSEPAQ AGDEEVTESG LIIGKRVQGE VPELCVVHSV DATA SEQUENCE GPDVPEGFCE VGDLTSLPVG QIRNVPHPFV ALGLKQPKEI KQKFVTCHYK DATA SEQUENCE AIPCLYK 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.099 176.000 0.165 0.000 1.003 5 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 5 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 6 Q N 2.109 121.918 119.800 0.015 0.000 2.257 6 Q HA 0.333 4.673 4.340 -0.000 0.000 0.273 6 Q C -0.411 175.676 176.000 0.145 0.000 1.153 6 Q CA 0.741 56.563 55.803 0.032 0.000 0.922 6 Q CB 0.628 29.341 28.738 -0.042 0.000 1.242 6 Q HN 0.284 nan 8.270 nan 0.000 0.409 7 L N 4.504 125.860 121.223 0.222 0.000 2.391 7 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 7 L C -1.859 175.037 176.870 0.043 0.000 1.035 7 L CA -1.772 53.122 54.840 0.090 0.000 0.877 7 L CB 0.738 42.751 42.059 -0.077 0.000 1.504 7 L HN 0.437 nan 8.230 nan 0.000 0.503 8 P HA 0.337 nan 4.420 nan 0.000 0.234 8 P C -1.077 176.153 177.300 -0.116 0.000 1.799 8 P CA 0.252 63.335 63.100 -0.028 0.000 1.118 8 P CB 0.458 32.162 31.700 0.007 0.000 1.827 9 I N 3.351 123.859 120.570 -0.103 0.000 2.702 9 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 9 I C -1.511 174.585 176.117 -0.034 0.000 1.342 9 I CA -0.864 60.336 61.300 -0.167 0.000 1.063 9 I CB 1.972 39.710 38.000 -0.437 0.000 1.331 9 I HN 0.144 nan 8.210 nan 0.000 0.427 10 R N 6.105 126.590 120.500 -0.024 0.000 2.750 10 R HA 0.903 5.243 4.340 -0.000 0.000 0.281 10 R C -0.994 175.318 176.300 0.020 0.000 0.972 10 R CA -0.816 55.302 56.100 0.030 0.000 0.912 10 R CB 1.735 32.049 30.300 0.023 0.000 1.187 10 R HN 0.506 nan 8.270 nan 0.000 0.464 11 A N 2.004 124.858 122.820 0.057 0.000 2.354 11 A HA 0.567 4.887 4.320 -0.000 0.000 0.269 11 A C 0.290 177.910 177.584 0.060 0.000 1.109 11 A CA -0.569 51.508 52.037 0.067 0.000 0.800 11 A CB 0.646 19.711 19.000 0.110 0.000 1.045 11 A HN 0.705 nan 8.150 nan 0.000 0.489 12 V N 0.136 120.094 119.914 0.075 0.000 3.019 12 V HA 0.948 5.068 4.120 -0.000 0.000 0.317 12 V C 0.926 177.110 176.094 0.151 0.000 1.094 12 V CA 0.024 62.371 62.300 0.077 0.000 1.000 12 V CB 0.515 32.365 31.823 0.044 0.000 1.060 12 V HN 2.585 nan 8.190 nan 0.000 0.443 13 G N 1.767 110.630 108.800 0.104 0.000 2.634 13 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.309 13 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.309 13 G C 0.329 175.246 174.900 0.029 0.000 1.265 13 G CA 0.878 46.038 45.100 0.101 0.000 0.998 13 G HN 1.078 nan 8.290 nan 0.000 0.551 14 E N 0.147 120.326 120.200 -0.034 0.000 2.419 14 E HA 0.310 4.660 4.350 -0.000 0.000 0.190 14 E C -0.031 176.326 176.600 -0.406 0.000 1.040 14 E CA -0.238 56.028 56.400 -0.223 0.000 0.900 14 E CB 0.158 29.742 29.700 -0.194 0.000 1.054 14 E HN 0.412 nan 8.360 nan 0.000 0.462 15 Y N -0.088 120.159 120.300 -0.089 0.000 2.334 15 Y HA 0.324 4.874 4.550 -0.000 0.000 0.325 15 Y C 0.389 176.275 175.900 -0.022 0.000 1.308 15 Y CA -0.683 57.385 58.100 -0.053 0.000 1.389 15 Y CB 0.951 39.412 38.460 0.001 0.000 1.328 15 Y HN -0.296 nan 8.280 nan 0.000 0.532 16 V N 2.814 122.851 119.914 0.206 0.000 2.808 16 V HA 0.368 4.488 4.120 -0.000 0.000 0.308 16 V C -0.719 175.481 176.094 0.177 0.000 1.099 16 V CA -1.007 61.389 62.300 0.160 0.000 0.920 16 V CB 2.059 33.973 31.823 0.151 0.000 1.014 16 V HN 0.519 nan 8.190 nan 0.000 0.425 17 I N 5.351 126.023 120.570 0.169 0.000 2.378 17 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 17 I C -0.817 175.409 176.117 0.183 0.000 0.992 17 I CA -0.448 60.954 61.300 0.170 0.000 1.154 17 I CB 1.494 39.593 38.000 0.165 0.000 1.315 17 I HN 0.269 nan 8.210 nan 0.000 0.448 18 L N 6.467 127.768 121.223 0.129 0.000 2.256 18 L HA 0.663 5.003 4.340 -0.000 0.000 0.261 18 L C -0.425 176.404 176.870 -0.070 0.000 1.022 18 L CA -1.044 53.839 54.840 0.072 0.000 0.828 18 L CB 2.000 44.097 42.059 0.063 0.000 1.374 18 L HN 0.175 nan 8.230 nan 0.000 0.436 19 V N 0.069 119.896 119.914 -0.145 0.000 2.483 19 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 19 V C 0.222 176.213 176.094 -0.172 0.000 1.027 19 V CA -0.555 61.538 62.300 -0.345 0.000 0.855 19 V CB 1.860 33.391 31.823 -0.487 0.000 0.995 19 V HN 0.823 nan 8.190 nan 0.000 0.424 20 S N 3.661 119.272 115.700 -0.149 0.000 2.560 20 S HA 0.188 4.658 4.470 -0.000 0.000 0.284 20 S C 0.135 174.693 174.600 -0.071 0.000 1.327 20 S CA -0.351 57.804 58.200 -0.075 0.000 1.055 20 S CB 0.388 63.559 63.200 -0.048 0.000 0.868 20 S HN 0.672 nan 8.310 nan 0.000 0.506 21 E N 2.650 122.824 120.200 -0.044 0.000 2.331 21 E HA 0.160 4.510 4.350 -0.000 0.000 0.272 21 E C -1.487 175.093 176.600 -0.033 0.000 1.036 21 E CA -2.128 54.249 56.400 -0.039 0.000 0.864 21 E CB 0.213 29.892 29.700 -0.035 0.000 1.035 21 E HN 0.283 nan 8.360 nan 0.000 0.408 22 P HA -0.150 nan 4.420 nan 0.000 0.215 22 P C -0.371 176.917 177.300 -0.020 0.000 1.157 22 P CA 1.576 64.662 63.100 -0.023 0.000 0.874 22 P CB 0.331 32.019 31.700 -0.020 0.000 0.790 23 A N -0.671 122.135 122.820 -0.024 0.000 2.330 23 A HA 0.552 4.872 4.320 -0.000 0.000 0.327 23 A C -0.109 177.460 177.584 -0.025 0.000 1.155 23 A CA -0.341 51.683 52.037 -0.023 0.000 0.803 23 A CB 0.950 19.936 19.000 -0.024 0.000 1.208 23 A HN -0.110 nan 8.150 nan 0.000 0.477 24 Q N 0.060 119.848 119.800 -0.020 0.000 2.892 24 Q HA 0.575 4.915 4.340 -0.000 0.000 0.307 24 Q C 1.174 177.165 176.000 -0.015 0.000 1.039 24 Q CA -0.117 55.676 55.803 -0.018 0.000 0.792 24 Q CB 1.561 30.293 28.738 -0.010 0.000 1.504 24 Q HN 0.820 nan 8.270 nan 0.000 0.487 25 A N 0.413 123.226 122.820 -0.011 0.000 1.948 25 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 25 A C 1.805 179.386 177.584 -0.005 0.000 1.177 25 A CA 2.519 54.552 52.037 -0.008 0.000 0.636 25 A CB -1.327 17.672 19.000 -0.002 0.000 0.815 25 A HN 0.857 nan 8.150 nan 0.000 0.449 26 G N 0.382 109.180 108.800 -0.003 0.000 2.606 26 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.223 26 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.223 26 G C 1.010 175.908 174.900 -0.003 0.000 1.106 26 G CA 1.418 46.517 45.100 -0.002 0.000 0.745 26 G HN 0.556 nan 8.290 nan 0.000 0.597 27 D N 1.038 121.435 120.400 -0.006 0.000 2.239 27 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 27 D C 1.417 177.714 176.300 -0.005 0.000 0.993 27 D CA 0.767 54.763 54.000 -0.006 0.000 0.874 27 D CB -0.273 40.521 40.800 -0.009 0.000 0.922 27 D HN 0.495 nan 8.370 nan 0.000 0.464 28 E N 1.319 121.517 120.200 -0.005 0.000 2.467 28 E HA 0.048 4.398 4.350 -0.000 0.000 0.321 28 E C -0.422 176.177 176.600 -0.002 0.000 1.388 28 E CA 0.021 56.419 56.400 -0.003 0.000 1.508 28 E CB -0.479 29.219 29.700 -0.003 0.000 1.250 28 E HN 0.359 nan 8.360 nan 0.000 0.500 29 E N 1.227 121.426 120.200 -0.002 0.000 1.856 29 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 29 E C 0.154 176.753 176.600 -0.001 0.000 1.137 29 E CA -0.135 56.265 56.400 -0.001 0.000 1.007 29 E CB 1.006 30.706 29.700 -0.001 0.000 1.117 29 E HN 0.089 nan 8.360 nan 0.000 0.438 30 V N 2.355 122.269 119.914 -0.000 0.000 3.398 30 V HA 0.012 4.132 4.120 -0.000 0.000 0.298 30 V C 0.206 176.300 176.094 0.000 0.000 1.496 30 V CA 0.303 62.602 62.300 -0.000 0.000 1.044 30 V CB 0.908 32.731 31.823 -0.001 0.000 0.880 30 V HN 0.493 nan 8.190 nan 0.000 0.443 31 T N 1.068 115.622 114.554 0.001 0.000 2.766 31 T HA 0.161 4.511 4.350 -0.000 0.000 0.295 31 T C 0.090 174.791 174.700 0.001 0.000 1.024 31 T CA -0.168 61.932 62.100 0.001 0.000 1.018 31 T CB 0.903 69.772 68.868 0.002 0.000 1.002 31 T HN 0.490 nan 8.240 nan 0.000 0.532 32 E N 0.863 121.064 120.200 0.001 0.000 2.366 32 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 32 E C -0.412 176.189 176.600 0.001 0.000 1.015 32 E CA -0.339 56.061 56.400 0.001 0.000 0.906 32 E CB 0.401 30.102 29.700 0.001 0.000 0.979 32 E HN 0.503 nan 8.360 nan 0.000 0.443 33 S N 2.420 118.121 115.700 0.001 0.000 2.585 33 S HA 0.368 4.838 4.470 -0.000 0.000 0.273 33 S C 0.826 175.427 174.600 0.002 0.000 1.339 33 S CA 0.144 58.345 58.200 0.002 0.000 1.028 33 S CB 1.268 64.469 63.200 0.001 0.000 0.906 33 S HN 0.874 nan 8.310 nan 0.000 0.528 34 G N 1.019 109.820 108.800 0.002 0.000 2.147 34 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 34 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 34 G C -0.159 174.742 174.900 0.002 0.000 1.005 34 G CA -0.208 44.893 45.100 0.002 0.000 0.713 34 G HN 0.537 nan 8.290 nan 0.000 0.515 35 L N 0.264 121.488 121.223 0.002 0.000 2.334 35 L HA 0.547 4.887 4.340 -0.000 0.000 0.277 35 L C 0.947 177.819 176.870 0.003 0.000 1.075 35 L CA -0.964 53.878 54.840 0.002 0.000 0.804 35 L CB 1.381 43.441 42.059 0.002 0.000 1.174 35 L HN 0.039 nan 8.230 nan 0.000 0.438 36 I N 3.848 124.420 120.570 0.003 0.000 2.337 36 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 36 I C -0.294 175.825 176.117 0.003 0.000 1.046 36 I CA -0.360 60.942 61.300 0.003 0.000 1.324 36 I CB 1.043 39.044 38.000 0.003 0.000 1.409 36 I HN 0.342 nan 8.210 nan 0.000 0.494 37 I N 6.298 126.870 120.570 0.004 0.000 2.325 37 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 37 I C 1.052 177.172 176.117 0.005 0.000 1.019 37 I CA 0.144 61.446 61.300 0.004 0.000 1.302 37 I CB 1.074 39.076 38.000 0.005 0.000 1.401 37 I HN 0.529 nan 8.210 nan 0.000 0.485 38 G N 4.866 113.669 108.800 0.005 0.000 2.667 38 G HA2 0.151 4.111 3.960 -0.000 0.000 0.250 38 G HA3 0.151 4.111 3.960 -0.000 0.000 0.250 38 G C 0.703 175.607 174.900 0.006 0.000 1.212 38 G CA -0.463 44.640 45.100 0.005 0.000 0.874 38 G HN 0.699 nan 8.290 nan 0.000 0.561 39 K N -0.286 120.117 120.400 0.006 0.000 2.155 39 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 39 K C 2.493 179.097 176.600 0.007 0.000 1.052 39 K CA 0.836 57.127 56.287 0.007 0.000 0.948 39 K CB 0.043 32.547 32.500 0.006 0.000 0.728 39 K HN 0.495 nan 8.250 nan 0.000 0.448 40 R N 1.283 121.787 120.500 0.006 0.000 2.073 40 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 40 R C 2.079 178.383 176.300 0.008 0.000 1.134 40 R CA 1.187 57.291 56.100 0.006 0.000 0.952 40 R CB -0.239 30.064 30.300 0.005 0.000 0.850 40 R HN -0.042 nan 8.270 nan 0.000 0.433 41 V N 1.483 121.401 119.914 0.007 0.000 2.255 41 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 41 V C 2.401 178.500 176.094 0.009 0.000 1.051 41 V CA 2.125 64.429 62.300 0.008 0.000 1.018 41 V CB -0.618 31.209 31.823 0.007 0.000 0.641 41 V HN 0.473 nan 8.190 nan 0.000 0.445 42 Q N 0.002 119.808 119.800 0.009 0.000 2.135 42 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 42 Q C 2.289 178.296 176.000 0.013 0.000 0.981 42 Q CA 1.673 57.482 55.803 0.010 0.000 0.856 42 Q CB -0.557 28.187 28.738 0.010 0.000 0.902 42 Q HN 0.732 nan 8.270 nan 0.000 0.425 43 G N 0.538 109.345 108.800 0.013 0.000 2.534 43 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 43 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 43 G C 1.166 176.076 174.900 0.017 0.000 1.128 43 G CA 0.319 45.428 45.100 0.015 0.000 0.784 43 G HN 0.179 nan 8.290 nan 0.000 0.542 44 E N 0.329 120.538 120.200 0.015 0.000 2.299 44 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 44 E C 1.158 177.769 176.600 0.019 0.000 0.998 44 E CA -0.162 56.248 56.400 0.016 0.000 0.851 44 E CB -0.231 29.477 29.700 0.014 0.000 0.795 44 E HN 0.186 nan 8.360 nan 0.000 0.492 45 V N 4.728 124.652 119.914 0.017 0.000 2.584 45 V HA -0.059 4.061 4.120 -0.000 0.000 0.303 45 V C -2.114 173.994 176.094 0.023 0.000 1.035 45 V CA -0.417 61.894 62.300 0.018 0.000 1.172 45 V CB -0.199 31.633 31.823 0.014 0.000 0.896 45 V HN 0.025 nan 8.190 nan 0.000 0.486 46 P HA 0.370 nan 4.420 nan 0.000 0.274 46 P C -0.792 176.527 177.300 0.031 0.000 1.231 46 P CA -0.410 62.712 63.100 0.036 0.000 0.790 46 P CB 0.753 32.480 31.700 0.044 0.000 0.951 47 E N 1.520 121.743 120.200 0.039 0.000 2.244 47 E HA 0.366 4.716 4.350 -0.000 0.000 0.260 47 E C -1.412 175.212 176.600 0.040 0.000 0.884 47 E CA -0.393 56.026 56.400 0.031 0.000 0.777 47 E CB 0.361 30.080 29.700 0.032 0.000 1.197 47 E HN 0.250 nan 8.360 nan 0.000 0.416 48 L N 4.497 125.733 121.223 0.021 0.000 2.319 48 L HA 0.491 4.831 4.340 -0.000 0.000 0.280 48 L C -0.621 176.260 176.870 0.017 0.000 1.099 48 L CA -0.526 54.326 54.840 0.020 0.000 0.828 48 L CB 0.453 42.495 42.059 -0.028 0.000 1.150 48 L HN 0.656 nan 8.230 nan 0.000 0.442 49 C N 2.410 121.735 119.300 0.041 0.000 3.171 49 C HA 0.713 5.173 4.460 -0.000 0.000 0.308 49 C C -0.204 174.809 174.990 0.038 0.000 1.334 49 C CA -0.884 58.148 59.018 0.024 0.000 1.473 49 C CB 2.031 29.791 27.740 0.034 0.000 1.866 49 C HN 0.460 nan 8.230 nan 0.000 0.465 50 V N 1.713 121.637 119.914 0.017 0.000 2.540 50 V HA 0.400 4.520 4.120 -0.000 0.000 0.302 50 V C -0.163 175.964 176.094 0.054 0.000 1.035 50 V CA -0.482 61.837 62.300 0.032 0.000 0.873 50 V CB 1.756 33.586 31.823 0.011 0.000 0.992 50 V HN 0.727 nan 8.190 nan 0.000 0.428 51 V N 4.108 124.065 119.914 0.072 0.000 2.540 51 V HA 0.012 4.131 4.120 -0.000 0.000 0.297 51 V C 1.023 177.188 176.094 0.118 0.000 1.024 51 V CA 0.644 63.005 62.300 0.101 0.000 1.105 51 V CB 0.199 32.074 31.823 0.087 0.000 0.938 51 V HN 1.074 nan 8.190 nan 0.000 0.482 52 H N 2.732 121.833 119.070 0.052 0.000 2.594 52 H HA 0.336 4.892 4.556 -0.000 0.000 0.274 52 H C 0.895 176.270 175.328 0.079 0.000 0.982 52 H CA 0.848 56.937 56.048 0.068 0.000 1.228 52 H CB 0.814 30.641 29.762 0.108 0.000 1.447 52 H HN 0.652 nan 8.280 nan 0.000 0.485 53 S N 0.239 116.090 115.700 0.253 0.000 2.543 53 S HA 0.481 4.951 4.470 -0.000 0.000 0.273 53 S C -1.965 172.714 174.600 0.132 0.000 1.152 53 S CA -0.726 57.577 58.200 0.172 0.000 0.910 53 S CB 1.400 64.755 63.200 0.259 0.000 1.105 53 S HN 0.078 nan 8.310 nan 0.000 0.465 54 V N 3.818 123.783 119.914 0.085 0.000 2.409 54 V HA 0.644 4.764 4.120 -0.000 0.000 0.291 54 V C 1.240 177.354 176.094 0.033 0.000 1.020 54 V CA -0.328 62.011 62.300 0.066 0.000 0.848 54 V CB 1.174 33.032 31.823 0.058 0.000 0.990 54 V HN 1.066 nan 8.190 nan 0.000 0.430 55 G N 5.627 114.443 108.800 0.027 0.000 2.391 55 G HA2 0.193 4.153 3.960 -0.000 0.000 0.234 55 G HA3 0.193 4.153 3.960 -0.000 0.000 0.234 55 G C -0.858 174.021 174.900 -0.035 0.000 1.284 55 G CA -0.573 44.536 45.100 0.014 0.000 0.873 55 G HN 0.625 nan 8.290 nan 0.000 0.549 56 P HA -0.055 nan 4.420 nan 0.000 0.228 56 P C 0.324 177.585 177.300 -0.065 0.000 1.151 56 P CA 0.961 64.040 63.100 -0.034 0.000 0.770 56 P CB 0.447 32.139 31.700 -0.013 0.000 0.786 57 D N -0.968 119.379 120.400 -0.087 0.000 2.369 57 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 57 D C 0.470 176.606 176.300 -0.272 0.000 1.077 57 D CA 0.027 53.954 54.000 -0.121 0.000 0.842 57 D CB 0.214 40.977 40.800 -0.063 0.000 0.947 57 D HN 0.010 nan 8.370 nan 0.000 0.509 58 V N 4.198 123.892 119.914 -0.366 0.000 2.572 58 V HA 0.101 4.221 4.120 -0.000 0.000 0.291 58 V C -1.806 173.985 176.094 -0.505 0.000 1.039 58 V CA -1.236 60.618 62.300 -0.745 0.000 1.055 58 V CB 0.558 32.049 31.823 -0.553 0.000 0.969 58 V HN 0.047 nan 8.190 nan 0.000 0.482 59 P HA -0.032 nan 4.420 nan 0.000 0.264 59 P C -0.029 177.213 177.300 -0.097 0.000 1.183 59 P CA 0.073 63.027 63.100 -0.243 0.000 0.763 59 P CB 0.515 32.111 31.700 -0.173 0.000 0.807 60 E N 2.057 122.226 120.200 -0.052 0.000 2.452 60 E HA 0.123 4.473 4.350 -0.000 0.000 0.261 60 E C 1.105 177.717 176.600 0.020 0.000 0.987 60 E CA 0.693 57.084 56.400 -0.015 0.000 0.926 60 E CB -0.498 29.192 29.700 -0.017 0.000 0.934 60 E HN 0.800 nan 8.360 nan 0.000 0.452 61 G N 3.982 112.798 108.800 0.026 0.000 2.143 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 61 G C 0.187 175.106 174.900 0.032 0.000 0.991 61 G CA 0.323 45.434 45.100 0.017 0.000 0.689 61 G HN 0.647 nan 8.290 nan 0.000 0.522 62 F N 0.964 120.879 119.950 -0.058 0.000 2.098 62 F HA 0.267 4.794 4.527 -0.000 0.000 0.294 62 F C 1.764 177.553 175.800 -0.018 0.000 1.107 62 F CA 1.897 59.873 58.000 -0.041 0.000 1.234 62 F CB -0.029 38.920 39.000 -0.086 0.000 1.002 62 F HN 0.879 nan 8.300 nan 0.000 0.472 63 C N -1.355 117.896 119.300 -0.082 0.000 3.314 63 C HA 0.701 5.161 4.460 -0.000 0.000 0.344 63 C C -1.209 173.772 174.990 -0.015 0.000 1.461 63 C CA -1.157 57.780 59.018 -0.135 0.000 1.249 63 C CB 1.339 29.008 27.740 -0.118 0.000 1.632 63 C HN 0.400 nan 8.230 nan 0.000 0.452 64 E N 0.176 120.365 120.200 -0.018 0.000 2.367 64 E HA 0.552 4.902 4.350 -0.000 0.000 0.273 64 E C -1.079 175.526 176.600 0.008 0.000 0.903 64 E CA -0.738 55.661 56.400 -0.002 0.000 0.764 64 E CB 2.372 32.062 29.700 -0.016 0.000 1.252 64 E HN 0.596 nan 8.360 nan 0.000 0.446 65 V N 1.595 121.512 119.914 0.005 0.000 2.694 65 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 65 V C 1.373 177.463 176.094 -0.007 0.000 1.054 65 V CA 1.965 64.263 62.300 -0.003 0.000 1.161 65 V CB 0.415 32.216 31.823 -0.036 0.000 0.916 65 V HN 1.114 nan 8.190 nan 0.000 0.490 66 G N 3.418 112.219 108.800 0.002 0.000 2.258 66 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.233 66 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.233 66 G C -0.026 174.884 174.900 0.015 0.000 1.006 66 G CA 0.015 45.117 45.100 0.003 0.000 0.620 66 G HN 0.670 nan 8.290 nan 0.000 0.511 67 D N 0.749 121.160 120.400 0.018 0.000 2.424 67 D HA 0.429 5.069 4.640 -0.000 0.000 0.244 67 D C 0.473 176.804 176.300 0.051 0.000 1.134 67 D CA -0.016 53.999 54.000 0.024 0.000 0.881 67 D CB 1.644 42.444 40.800 0.000 0.000 1.191 67 D HN 0.369 nan 8.370 nan 0.000 0.445 68 L N 2.233 123.504 121.223 0.081 0.000 2.334 68 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 68 L C 0.110 177.111 176.870 0.218 0.000 1.075 68 L CA 0.348 55.265 54.840 0.129 0.000 0.804 68 L CB 1.720 43.855 42.059 0.127 0.000 1.174 68 L HN 0.355 nan 8.230 nan 0.000 0.438 69 T N 2.038 116.725 114.554 0.221 0.000 2.754 69 T HA 0.600 4.950 4.350 -0.000 0.000 0.296 69 T C -1.564 173.292 174.700 0.261 0.000 1.205 69 T CA -0.442 61.794 62.100 0.226 0.000 1.009 69 T CB 1.478 70.403 68.868 0.095 0.000 1.368 69 T HN 0.674 nan 8.240 nan 0.000 0.509 70 S N 0.825 116.659 115.700 0.223 0.000 2.557 70 S HA 0.817 5.287 4.470 -0.000 0.000 0.291 70 S C -1.639 173.028 174.600 0.111 0.000 1.116 70 S CA -0.620 57.691 58.200 0.185 0.000 0.992 70 S CB 0.349 63.703 63.200 0.257 0.000 1.028 70 S HN 0.584 nan 8.310 nan 0.000 0.484 71 L N 4.743 126.018 121.223 0.088 0.000 2.401 71 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 71 L C -2.534 174.370 176.870 0.057 0.000 0.991 71 L CA -2.487 52.395 54.840 0.071 0.000 0.818 71 L CB 2.691 44.794 42.059 0.074 0.000 1.321 71 L HN 0.447 nan 8.230 nan 0.000 0.413 72 P HA 0.084 nan 4.420 nan 0.000 0.275 72 P C 0.872 178.194 177.300 0.037 0.000 1.227 72 P CA -0.379 62.743 63.100 0.038 0.000 0.781 72 P CB 1.005 32.724 31.700 0.031 0.000 0.906 73 V N 3.212 123.145 119.914 0.031 0.000 2.370 73 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 73 V C 2.400 178.512 176.094 0.030 0.000 1.068 73 V CA 2.771 65.089 62.300 0.030 0.000 1.061 73 V CB -1.610 30.227 31.823 0.023 0.000 0.656 73 V HN 0.859 nan 8.190 nan 0.000 0.455 74 G N -1.593 107.223 108.800 0.027 0.000 2.598 74 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 74 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 74 G C 1.399 176.317 174.900 0.030 0.000 1.131 74 G CA 0.173 45.288 45.100 0.025 0.000 0.785 74 G HN 0.489 nan 8.290 nan 0.000 0.539 75 Q N -0.141 119.681 119.800 0.036 0.000 2.402 75 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 75 Q C 1.325 177.363 176.000 0.063 0.000 0.919 75 Q CA 0.129 55.958 55.803 0.044 0.000 0.923 75 Q CB 0.490 29.254 28.738 0.043 0.000 1.048 75 Q HN 0.746 nan 8.270 nan 0.000 0.515 76 I N -2.424 118.183 120.570 0.061 0.000 2.750 76 I HA 0.581 4.751 4.170 -0.000 0.000 0.308 76 I C -0.361 175.793 176.117 0.062 0.000 1.016 76 I CA -1.259 60.085 61.300 0.073 0.000 1.098 76 I CB 1.990 40.031 38.000 0.068 0.000 1.279 76 I HN -0.256 nan 8.210 nan 0.000 0.454 77 R N 2.735 123.276 120.500 0.068 0.000 2.561 77 R HA 0.401 4.740 4.340 -0.000 0.000 0.297 77 R C -0.985 175.342 176.300 0.045 0.000 0.969 77 R CA -0.760 55.370 56.100 0.049 0.000 0.879 77 R CB 1.393 31.721 30.300 0.045 0.000 1.178 77 R HN 0.699 nan 8.270 nan 0.000 0.445 78 N N 1.596 120.319 118.700 0.038 0.000 2.492 78 N HA 0.100 4.840 4.740 -0.000 0.000 0.262 78 N C -0.926 174.603 175.510 0.032 0.000 1.202 78 N CA 0.143 53.219 53.050 0.043 0.000 0.926 78 N CB 1.316 39.827 38.487 0.039 0.000 1.078 78 N HN 0.209 nan 8.380 nan 0.000 0.454 79 V N 4.061 124.002 119.914 0.045 0.000 2.495 79 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 79 V C -2.027 174.068 176.094 0.002 0.000 1.031 79 V CA -1.743 60.559 62.300 0.003 0.000 0.871 79 V CB 1.965 33.781 31.823 -0.011 0.000 0.988 79 V HN 0.576 nan 8.190 nan 0.000 0.432 80 P HA 0.087 nan 4.420 nan 0.000 0.265 80 P C -0.407 176.847 177.300 -0.077 0.000 1.193 80 P CA 0.061 63.153 63.100 -0.013 0.000 0.765 80 P CB 0.130 31.815 31.700 -0.025 0.000 0.823 81 H N 6.083 125.101 119.070 -0.086 0.000 2.928 81 H HA 0.001 4.557 4.556 -0.000 0.000 0.338 81 H C -0.976 174.190 175.328 -0.269 0.000 1.047 81 H CA -0.710 55.220 56.048 -0.197 0.000 1.435 81 H CB 0.540 30.260 29.762 -0.070 0.000 1.428 81 H HN 0.370 nan 8.280 nan 0.000 0.590 82 P HA -0.246 nan 4.420 nan 0.000 0.217 82 P C 0.983 178.294 177.300 0.017 0.000 1.148 82 P CA 1.306 64.171 63.100 -0.390 0.000 0.834 82 P CB 0.071 31.432 31.700 -0.564 0.000 0.783 83 F N -0.571 119.504 119.950 0.208 0.000 2.325 83 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 83 F C 2.472 178.321 175.800 0.082 0.000 1.090 83 F CA 0.132 58.226 58.000 0.157 0.000 1.392 83 F CB -1.659 37.444 39.000 0.172 0.000 1.053 83 F HN -0.215 nan 8.300 nan 0.000 0.521 84 V N -0.335 119.733 119.914 0.257 0.000 2.446 84 V HA -0.125 3.995 4.120 -0.000 0.000 0.244 84 V C 2.607 178.753 176.094 0.086 0.000 1.039 84 V CA 1.353 63.737 62.300 0.140 0.000 1.045 84 V CB -1.280 30.609 31.823 0.109 0.000 0.681 84 V HN 0.263 nan 8.190 nan 0.000 0.459 85 A N 0.144 122.997 122.820 0.056 0.000 1.902 85 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 85 A C 1.975 179.578 177.584 0.031 0.000 1.181 85 A CA 1.576 53.621 52.037 0.014 0.000 0.623 85 A CB -0.548 18.427 19.000 -0.042 0.000 0.818 85 A HN 0.522 nan 8.150 nan 0.000 0.443 86 L N -0.209 121.055 121.223 0.068 0.000 2.660 86 L HA 0.210 4.550 4.340 -0.000 0.000 0.238 86 L C 1.284 178.190 176.870 0.060 0.000 1.161 86 L CA 0.218 55.098 54.840 0.067 0.000 0.937 86 L CB -0.718 41.403 42.059 0.103 0.000 1.122 86 L HN 0.532 nan 8.230 nan 0.000 0.435 87 G N 0.881 109.717 108.800 0.059 0.000 2.372 87 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.297 87 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.297 87 G C 0.377 175.295 174.900 0.030 0.000 1.005 87 G CA 0.465 45.590 45.100 0.041 0.000 1.173 87 G HN 0.445 nan 8.290 nan 0.000 0.511 88 L N -1.696 119.553 121.223 0.044 0.000 2.806 88 L HA 0.406 4.746 4.340 -0.000 0.000 0.242 88 L C 1.214 178.083 176.870 -0.003 0.000 1.068 88 L CA 0.474 55.309 54.840 -0.008 0.000 0.923 88 L CB 0.349 42.361 42.059 -0.079 0.000 1.364 88 L HN 0.177 nan 8.230 nan 0.000 0.511 89 K N 0.375 120.805 120.400 0.050 0.000 2.435 89 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 89 K C -1.111 175.521 176.600 0.053 0.000 0.954 89 K CA -0.647 55.668 56.287 0.047 0.000 0.820 89 K CB 2.317 34.862 32.500 0.075 0.000 1.292 89 K HN -0.124 nan 8.250 nan 0.000 0.436 90 Q N 2.491 122.310 119.800 0.032 0.000 2.288 90 Q HA 0.123 4.463 4.340 -0.000 0.000 0.254 90 Q C -1.598 174.420 176.000 0.030 0.000 0.932 90 Q CA -1.907 53.913 55.803 0.029 0.000 0.902 90 Q CB 0.679 29.427 28.738 0.017 0.000 1.203 90 Q HN 0.286 nan 8.270 nan 0.000 0.415 91 P HA -0.276 nan 4.420 nan 0.000 0.218 91 P C 0.260 177.570 177.300 0.017 0.000 1.150 91 P CA 1.541 64.661 63.100 0.032 0.000 0.841 91 P CB 0.258 31.980 31.700 0.037 0.000 0.784 92 K N 0.223 120.632 120.400 0.014 0.000 2.152 92 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 92 K C 1.791 178.393 176.600 0.003 0.000 1.048 92 K CA 1.490 57.782 56.287 0.009 0.000 0.933 92 K CB -0.295 32.210 32.500 0.008 0.000 0.721 92 K HN 0.477 nan 8.250 nan 0.000 0.447 93 E N 0.747 120.949 120.200 0.003 0.000 2.368 93 E HA 0.074 4.423 4.350 -0.000 0.000 0.188 93 E C -0.218 176.372 176.600 -0.016 0.000 1.061 93 E CA -0.059 56.341 56.400 -0.001 0.000 0.933 93 E CB 0.204 29.906 29.700 0.004 0.000 1.091 93 E HN 0.025 nan 8.360 nan 0.000 0.458 94 I N 1.149 121.698 120.570 -0.034 0.000 2.404 94 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 94 I C 0.946 177.028 176.117 -0.058 0.000 0.992 94 I CA -0.384 60.854 61.300 -0.104 0.000 1.149 94 I CB 1.391 39.291 38.000 -0.166 0.000 1.315 94 I HN 0.171 nan 8.210 nan 0.000 0.446 95 K N 4.338 124.703 120.400 -0.058 0.000 2.329 95 K HA 0.184 4.504 4.320 -0.000 0.000 0.198 95 K C 0.921 177.522 176.600 0.002 0.000 1.085 95 K CA 0.202 56.479 56.287 -0.016 0.000 0.961 95 K CB -0.025 32.471 32.500 -0.007 0.000 0.971 95 K HN 0.648 nan 8.250 nan 0.000 0.502 96 Q N 0.996 120.808 119.800 0.020 0.000 2.297 96 Q HA 0.119 4.459 4.340 -0.000 0.000 0.267 96 Q C -0.806 175.271 176.000 0.129 0.000 1.006 96 Q CA 0.047 55.884 55.803 0.056 0.000 0.896 96 Q CB 0.790 29.646 28.738 0.196 0.000 1.186 96 Q HN 0.382 nan 8.270 nan 0.000 0.392 97 K N 4.098 124.490 120.400 -0.014 0.000 2.339 97 K HA 0.287 4.607 4.320 -0.000 0.000 0.264 97 K C -1.446 175.099 176.600 -0.092 0.000 0.986 97 K CA -0.431 55.879 56.287 0.038 0.000 0.866 97 K CB 0.585 33.093 32.500 0.014 0.000 1.103 97 K HN 0.335 nan 8.250 nan 0.000 0.441 98 F N 3.575 123.506 119.950 -0.031 0.000 2.399 98 F HA 0.357 4.884 4.527 -0.000 0.000 0.334 98 F C 0.281 176.051 175.800 -0.050 0.000 1.097 98 F CA -0.449 57.498 58.000 -0.089 0.000 1.076 98 F CB 1.725 40.609 39.000 -0.194 0.000 1.162 98 F HN 0.258 nan 8.300 nan 0.000 0.495 99 V N -0.685 119.300 119.914 0.118 0.000 3.130 99 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 99 V C -0.793 175.360 176.094 0.099 0.000 1.158 99 V CA -0.575 61.778 62.300 0.088 0.000 1.029 99 V CB 1.619 33.477 31.823 0.059 0.000 1.057 99 V HN 0.750 nan 8.190 nan 0.000 0.436 100 T N 0.552 115.162 114.554 0.094 0.000 2.883 100 T HA 0.848 5.198 4.350 -0.000 0.000 0.296 100 T C -0.852 173.948 174.700 0.167 0.000 1.117 100 T CA 0.276 62.452 62.100 0.126 0.000 1.006 100 T CB 1.304 70.219 68.868 0.079 0.000 1.191 100 T HN 2.373 nan 8.240 nan 0.000 0.508 101 C N 1.881 121.327 119.300 0.243 0.000 3.292 101 C HA 0.711 5.171 4.460 -0.000 0.000 0.338 101 C C -0.638 174.490 174.990 0.229 0.000 1.323 101 C CA -1.006 58.158 59.018 0.245 0.000 1.232 101 C CB -0.107 27.723 27.740 0.150 0.000 1.517 101 C HN 1.182 nan 8.230 nan 0.000 0.470 102 H N 0.609 119.674 119.070 -0.009 0.000 2.707 102 H HA 0.334 4.890 4.556 -0.000 0.000 0.359 102 H C 1.055 176.271 175.328 -0.187 0.000 1.113 102 H CA 0.958 56.834 56.048 -0.286 0.000 1.422 102 H CB 0.736 30.272 29.762 -0.378 0.000 1.443 102 H HN 0.795 nan 8.280 nan 0.000 0.591 103 Y N 2.404 122.307 120.300 -0.661 0.000 2.333 103 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 103 Y C 1.483 177.208 175.900 -0.293 0.000 1.144 103 Y CA 1.131 58.929 58.100 -0.504 0.000 1.228 103 Y CB -0.246 37.698 38.460 -0.861 0.000 0.985 103 Y HN 0.470 nan 8.280 nan 0.000 0.542 104 K N 0.664 120.650 120.400 -0.689 0.000 2.515 104 K HA 0.106 4.425 4.320 -0.000 0.000 0.196 104 K C 1.935 178.461 176.600 -0.124 0.000 1.038 104 K CA 0.610 56.641 56.287 -0.427 0.000 0.967 104 K CB -0.099 32.151 32.500 -0.417 0.000 0.780 104 K HN 0.524 nan 8.250 nan 0.000 0.483 105 A N 0.892 123.688 122.820 -0.040 0.000 2.218 105 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 105 A C 0.777 178.402 177.584 0.069 0.000 1.168 105 A CA -0.013 52.033 52.037 0.014 0.000 0.804 105 A CB -0.009 19.011 19.000 0.034 0.000 0.834 105 A HN 0.107 nan 8.150 nan 0.000 0.482 106 I N 1.514 122.166 120.570 0.136 0.000 2.312 106 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 106 I C -1.224 175.013 176.117 0.200 0.000 1.031 106 I CA -1.409 60.018 61.300 0.212 0.000 1.293 106 I CB 1.546 39.774 38.000 0.380 0.000 1.403 106 I HN 0.143 nan 8.210 nan 0.000 0.484 107 P HA 0.098 nan 4.420 nan 0.000 0.232 107 P C -0.013 177.270 177.300 -0.028 0.000 1.170 107 P CA 0.418 63.543 63.100 0.042 0.000 0.824 107 P CB 0.498 32.208 31.700 0.017 0.000 0.896 108 C N -1.528 117.723 119.300 -0.082 0.000 3.318 108 C HA 0.795 5.255 4.460 -0.000 0.000 0.322 108 C C -1.570 173.270 174.990 -0.250 0.000 1.398 108 C CA -1.220 57.679 59.018 -0.197 0.000 1.339 108 C CB 0.956 28.526 27.740 -0.282 0.000 1.668 108 C HN 0.025 nan 8.230 nan 0.000 0.462 109 L N 0.514 121.551 121.223 -0.310 0.000 2.408 109 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 109 L C -1.332 175.348 176.870 -0.317 0.000 0.986 109 L CA -0.453 54.240 54.840 -0.245 0.000 0.820 109 L CB 1.898 43.857 42.059 -0.167 0.000 1.303 109 L HN 0.767 nan 8.230 nan 0.000 0.411 110 Y N 2.810 123.094 120.300 -0.027 0.000 2.736 110 Y HA 0.248 4.798 4.550 0.000 0.000 0.339 110 Y C 0.398 176.284 175.900 -0.024 0.000 1.301 110 Y CA -0.414 57.673 58.100 -0.021 0.000 1.676 110 Y CB -0.112 38.340 38.460 -0.014 0.000 1.725 110 Y HN 0.442 nan 8.280 nan 0.000 0.466 111 K N 0.000 120.426 120.400 0.043 0.000 2.780 111 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 111 K CA 0.000 56.300 56.287 0.022 0.000 0.838 111 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543