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 3lno_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXSQEAFE NKLYANLEAV IDPELGVDIV NLGLVYDVTA DENNNAVITX DATA SEQUENCE TXTSIGCPXA GQIVSDVKKV LSTNVPEVNE IEVNVVWNPP WSKERXSRXA DATA SEQUENCE KIALGIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 0.001 0.000 1.055 -2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 -2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 -1 N N 0.812 119.512 118.700 0.000 0.000 2.207 -1 N HA 0.141 4.881 4.740 0.000 0.000 0.182 -1 N C 1.295 176.812 175.510 0.012 0.000 1.020 -1 N CA 1.258 54.308 53.050 0.001 0.000 0.858 -1 N CB -0.801 37.684 38.487 -0.003 0.000 0.991 -1 N HN 0.922 nan 8.380 nan 0.000 0.427 3 Q N 1.449 121.294 119.800 0.075 0.000 2.079 3 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 3 Q C 1.746 177.824 176.000 0.130 0.000 0.974 3 Q CA 1.929 57.803 55.803 0.120 0.000 0.840 3 Q CB -0.202 28.584 28.738 0.080 0.000 0.898 3 Q HN 0.726 nan 8.270 nan 0.000 0.430 4 E N 0.191 120.436 120.200 0.076 0.000 2.152 4 E HA -0.124 4.226 4.350 0.000 0.000 0.192 4 E C 1.891 178.524 176.600 0.055 0.000 0.983 4 E CA 0.726 57.155 56.400 0.048 0.000 0.818 4 E CB -0.043 29.669 29.700 0.020 0.000 0.758 4 E HN 0.326 nan 8.360 nan 0.000 0.467 5 A N 0.804 123.671 122.820 0.078 0.000 1.933 5 A HA -0.175 4.145 4.320 0.000 0.000 0.218 5 A C 1.901 179.572 177.584 0.146 0.000 1.175 5 A CA 0.930 53.020 52.037 0.088 0.000 0.628 5 A CB -0.514 18.536 19.000 0.083 0.000 0.814 5 A HN 0.310 nan 8.150 nan 0.000 0.444 6 F N 0.937 120.895 119.950 0.013 0.000 2.206 6 F HA -0.011 4.516 4.527 0.000 0.000 0.298 6 F C 2.048 177.866 175.800 0.029 0.000 1.090 6 F CA 1.638 59.650 58.000 0.019 0.000 1.323 6 F CB -0.341 38.668 39.000 0.014 0.000 1.028 6 F HN 0.355 nan 8.300 nan 0.000 0.492 7 E N -0.193 119.986 120.200 -0.036 0.000 2.110 7 E HA -0.268 4.082 4.350 0.000 0.000 0.193 7 E C 1.866 178.424 176.600 -0.070 0.000 0.988 7 E CA 1.354 57.690 56.400 -0.107 0.000 0.804 7 E CB -0.395 29.291 29.700 -0.023 0.000 0.745 7 E HN 0.387 nan 8.360 nan 0.000 0.458 8 N N 1.227 119.910 118.700 -0.028 0.000 2.166 8 N HA -0.211 4.529 4.740 0.000 0.000 0.186 8 N C 1.603 177.128 175.510 0.026 0.000 1.019 8 N CA 1.389 54.437 53.050 -0.004 0.000 0.856 8 N CB 0.056 38.544 38.487 0.002 0.000 0.993 8 N HN 0.019 nan 8.380 nan 0.000 0.426 9 K N -0.057 120.328 120.400 -0.025 0.000 2.062 9 K HA 0.006 4.327 4.320 0.000 0.000 0.205 9 K C 1.927 178.467 176.600 -0.099 0.000 1.051 9 K CA 0.702 56.968 56.287 -0.034 0.000 0.941 9 K CB -0.077 32.426 32.500 0.003 0.000 0.719 9 K HN 0.185 nan 8.250 nan 0.000 0.440 10 L N 0.139 121.220 121.223 -0.237 0.000 2.017 10 L HA -0.202 4.138 4.340 0.000 0.000 0.208 10 L C 2.475 179.302 176.870 -0.072 0.000 1.073 10 L CA 1.458 56.162 54.840 -0.227 0.000 0.745 10 L CB -0.604 41.254 42.059 -0.336 0.000 0.894 10 L HN 0.255 nan 8.230 nan 0.000 0.432 11 Y N 0.628 120.849 120.300 -0.131 0.000 2.128 11 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 11 Y C 2.508 178.374 175.900 -0.056 0.000 1.154 11 Y CA 1.545 59.599 58.100 -0.077 0.000 1.149 11 Y CB -0.233 38.194 38.460 -0.055 0.000 0.976 11 Y HN 0.120 nan 8.280 nan 0.000 0.505 12 A N 0.331 123.224 122.820 0.121 0.000 1.933 12 A HA -0.219 4.101 4.320 0.000 0.000 0.218 12 A C 2.065 179.617 177.584 -0.052 0.000 1.175 12 A CA 1.806 53.868 52.037 0.041 0.000 0.628 12 A CB -0.795 18.246 19.000 0.068 0.000 0.814 12 A HN 0.648 nan 8.150 nan 0.000 0.444 13 N N -0.017 118.648 118.700 -0.059 0.000 2.381 13 N HA -0.052 4.688 4.740 0.000 0.000 0.182 13 N C 1.430 176.877 175.510 -0.106 0.000 1.025 13 N CA 0.949 53.956 53.050 -0.071 0.000 0.888 13 N CB -0.228 38.223 38.487 -0.060 0.000 0.965 13 N HN 0.506 nan 8.380 nan 0.000 0.438 14 L N 1.230 122.354 121.223 -0.165 0.000 2.456 14 L HA -0.070 4.270 4.340 0.000 0.000 0.224 14 L C 1.758 178.515 176.870 -0.187 0.000 1.148 14 L CA 0.651 55.373 54.840 -0.196 0.000 0.825 14 L CB -0.274 41.620 42.059 -0.276 0.000 0.937 14 L HN 0.095 nan 8.230 nan 0.000 0.450 15 E N 0.490 120.588 120.200 -0.170 0.000 2.401 15 E HA -0.165 4.185 4.350 0.000 0.000 0.199 15 E C 1.960 178.510 176.600 -0.083 0.000 1.023 15 E CA 0.800 57.128 56.400 -0.120 0.000 0.859 15 E CB 0.021 29.672 29.700 -0.082 0.000 0.780 15 E HN 0.524 nan 8.360 nan 0.000 0.523 16 A N 0.716 123.489 122.820 -0.079 0.000 2.251 16 A HA 0.088 4.408 4.320 0.000 0.000 0.209 16 A C 0.829 178.375 177.584 -0.064 0.000 1.187 16 A CA -0.007 51.994 52.037 -0.059 0.000 0.823 16 A CB 0.513 19.484 19.000 -0.048 0.000 0.846 16 A HN -0.014 nan 8.150 nan 0.000 0.486 17 V N 2.848 122.713 119.914 -0.082 0.000 2.364 17 V HA 0.275 4.395 4.120 0.000 0.000 0.272 17 V C -0.391 175.654 176.094 -0.081 0.000 1.036 17 V CA -0.435 61.816 62.300 -0.081 0.000 0.880 17 V CB 1.032 32.798 31.823 -0.096 0.000 0.991 17 V HN 0.280 nan 8.190 nan 0.000 0.460 18 I N 3.578 124.107 120.570 -0.067 0.000 2.437 18 I HA 0.363 4.533 4.170 0.000 0.000 0.298 18 I C 0.044 176.119 176.117 -0.071 0.000 0.984 18 I CA -0.524 60.738 61.300 -0.063 0.000 1.214 18 I CB 1.716 39.688 38.000 -0.047 0.000 1.365 18 I HN 0.552 nan 8.210 nan 0.000 0.469 19 D N 8.120 128.472 120.400 -0.079 0.000 2.365 19 D HA 0.242 4.882 4.640 0.000 0.000 0.237 19 D C -1.841 174.420 176.300 -0.065 0.000 1.190 19 D CA -2.047 51.900 54.000 -0.088 0.000 0.867 19 D CB 1.771 42.496 40.800 -0.125 0.000 1.050 19 D HN 0.153 nan 8.370 nan 0.000 0.491 20 P HA -0.097 nan 4.420 nan 0.000 0.218 20 P C 0.907 178.186 177.300 -0.035 0.000 1.149 20 P CA 0.910 63.986 63.100 -0.039 0.000 0.817 20 P CB 0.350 32.029 31.700 -0.035 0.000 0.785 21 E N -0.781 119.395 120.200 -0.042 0.000 2.204 21 E HA -0.089 4.261 4.350 0.000 0.000 0.195 21 E C 1.658 178.241 176.600 -0.028 0.000 0.990 21 E CA 0.881 57.260 56.400 -0.034 0.000 0.821 21 E CB -0.273 29.403 29.700 -0.041 0.000 0.750 21 E HN 0.317 nan 8.360 nan 0.000 0.477 22 L N -1.479 119.722 121.223 -0.036 0.000 2.672 22 L HA 0.231 4.571 4.340 0.000 0.000 0.236 22 L C 1.237 178.099 176.870 -0.013 0.000 1.092 22 L CA 0.273 55.101 54.840 -0.021 0.000 0.887 22 L CB 0.698 42.738 42.059 -0.032 0.000 1.168 22 L HN 0.207 nan 8.230 nan 0.000 0.502 23 G N 1.206 109.993 108.800 -0.022 0.000 2.147 23 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 23 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 23 G C -0.143 174.749 174.900 -0.015 0.000 1.005 23 G CA 0.269 45.359 45.100 -0.016 0.000 0.713 23 G HN 0.130 nan 8.290 nan 0.000 0.515 24 V N 0.478 120.379 119.914 -0.022 0.000 2.876 24 V HA 0.576 4.696 4.120 0.000 0.000 0.312 24 V C 0.069 176.141 176.094 -0.037 0.000 1.085 24 V CA -0.484 61.806 62.300 -0.016 0.000 0.945 24 V CB 2.157 33.983 31.823 0.005 0.000 1.017 24 V HN 0.533 nan 8.190 nan 0.000 0.428 25 D N 2.242 122.620 120.400 -0.037 0.000 2.344 25 D HA 0.212 4.852 4.640 0.000 0.000 0.244 25 D C 1.271 177.527 176.300 -0.074 0.000 1.134 25 D CA -0.377 53.586 54.000 -0.061 0.000 0.930 25 D CB 0.853 41.614 40.800 -0.065 0.000 1.175 25 D HN 0.584 nan 8.370 nan 0.000 0.437 26 I N -1.014 119.492 120.570 -0.106 0.000 2.493 26 I HA -0.184 3.986 4.170 0.000 0.000 0.254 26 I C 1.328 177.382 176.117 -0.105 0.000 1.160 26 I CA 0.461 61.688 61.300 -0.123 0.000 1.445 26 I CB -0.304 37.605 38.000 -0.151 0.000 1.086 26 I HN 0.247 nan 8.210 nan 0.000 0.433 27 V N 2.483 122.307 119.914 -0.149 0.000 2.270 27 V HA -0.266 3.854 4.120 0.000 0.000 0.245 27 V C 2.191 178.283 176.094 -0.004 0.000 1.043 27 V CA 2.669 64.864 62.300 -0.175 0.000 1.014 27 V CB -1.165 30.460 31.823 -0.331 0.000 0.645 27 V HN 0.472 nan 8.190 nan 0.000 0.447 28 N N -0.223 118.480 118.700 0.004 0.000 2.381 28 N HA -0.039 4.701 4.740 0.000 0.000 0.182 28 N C 1.638 177.213 175.510 0.108 0.000 1.025 28 N CA 0.709 53.795 53.050 0.060 0.000 0.888 28 N CB -0.137 38.373 38.487 0.039 0.000 0.965 28 N HN 0.368 nan 8.380 nan 0.000 0.438 29 L N -0.772 120.509 121.223 0.097 0.000 2.376 29 L HA 0.053 4.393 4.340 0.000 0.000 0.219 29 L C 1.072 178.170 176.870 0.381 0.000 1.133 29 L CA 0.479 55.432 54.840 0.187 0.000 0.816 29 L CB -0.266 41.806 42.059 0.022 0.000 0.933 29 L HN 0.354 nan 8.230 nan 0.000 0.449 30 G N -0.431 108.539 108.800 0.283 0.000 2.132 30 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 30 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 30 G C 0.682 175.839 174.900 0.428 0.000 1.000 30 G CA 0.192 45.523 45.100 0.386 0.000 0.693 30 G HN 0.305 nan 8.290 nan 0.000 0.515 31 L N -0.368 120.948 121.223 0.155 0.000 2.418 31 L HA 0.166 4.506 4.340 0.000 0.000 0.218 31 L C 1.087 177.877 176.870 -0.133 0.000 1.125 31 L CA 0.412 55.212 54.840 -0.067 0.000 0.835 31 L CB 0.176 42.089 42.059 -0.243 0.000 0.953 31 L HN 0.174 nan 8.230 nan 0.000 0.454 32 V N -0.045 119.899 119.914 0.051 0.000 2.368 32 V HA 0.061 4.181 4.120 0.000 0.000 0.266 32 V C 0.589 176.887 176.094 0.341 0.000 1.045 32 V CA -0.325 62.028 62.300 0.087 0.000 0.899 32 V CB 0.613 32.476 31.823 0.067 0.000 1.006 32 V HN 0.135 nan 8.190 nan 0.000 0.470 33 Y N 1.270 121.612 120.300 0.069 0.000 2.436 33 Y HA 0.294 4.845 4.550 0.000 0.000 0.288 33 Y C 0.958 176.887 175.900 0.048 0.000 1.112 33 Y CA 0.011 58.146 58.100 0.060 0.000 1.220 33 Y CB 0.351 38.826 38.460 0.025 0.000 1.073 33 Y HN 0.606 nan 8.280 nan 0.000 0.552 34 D N -1.476 119.046 120.400 0.205 0.000 2.837 34 D HA 0.458 5.099 4.640 0.000 0.000 0.220 34 D C -1.614 174.743 176.300 0.094 0.000 1.236 34 D CA -0.212 53.856 54.000 0.114 0.000 0.838 34 D CB 2.482 43.331 40.800 0.082 0.000 1.647 34 D HN -0.299 nan 8.370 nan 0.000 0.486 35 V N 2.273 122.229 119.914 0.069 0.000 2.525 35 V HA 0.703 4.823 4.120 0.000 0.000 0.299 35 V C -0.168 175.938 176.094 0.022 0.000 1.034 35 V CA -0.551 61.778 62.300 0.049 0.000 0.863 35 V CB 1.748 33.617 31.823 0.076 0.000 0.999 35 V HN 0.761 nan 8.190 nan 0.000 0.423 36 T N 1.660 116.226 114.554 0.021 0.000 2.900 36 T HA 0.936 5.286 4.350 0.000 0.000 0.295 36 T C -0.585 174.147 174.700 0.052 0.000 1.044 36 T CA -0.564 61.555 62.100 0.031 0.000 0.995 36 T CB 2.269 71.156 68.868 0.031 0.000 1.072 36 T HN 1.143 nan 8.240 nan 0.000 0.473 37 A N 2.022 124.897 122.820 0.092 0.000 2.435 37 A HA 0.813 5.133 4.320 0.000 0.000 0.304 37 A C -0.637 177.024 177.584 0.128 0.000 1.064 37 A CA -0.875 51.259 52.037 0.163 0.000 0.727 37 A CB 1.397 20.610 19.000 0.356 0.000 1.284 37 A HN 1.018 nan 8.150 nan 0.000 0.415 38 D N -0.030 120.434 120.400 0.106 0.000 2.567 38 D HA 0.289 4.929 4.640 0.000 0.000 0.275 38 D C 0.538 176.860 176.300 0.036 0.000 1.195 38 D CA -0.268 53.768 54.000 0.059 0.000 1.087 38 D CB 0.098 40.922 40.800 0.040 0.000 1.165 38 D HN 0.513 nan 8.370 nan 0.000 0.609 39 E N -0.965 119.241 120.200 0.010 0.000 2.204 39 E HA -0.086 4.265 4.350 0.000 0.000 0.194 39 E C 0.605 177.180 176.600 -0.042 0.000 0.989 39 E CA 0.692 57.082 56.400 -0.017 0.000 0.824 39 E CB -0.239 29.453 29.700 -0.014 0.000 0.756 39 E HN 0.345 nan 8.360 nan 0.000 0.477 40 N N 1.200 119.885 118.700 -0.025 0.000 2.276 40 N HA 0.017 4.757 4.740 0.000 0.000 0.212 40 N C -0.388 175.096 175.510 -0.044 0.000 1.127 40 N CA 0.049 53.078 53.050 -0.036 0.000 0.834 40 N CB 0.504 38.983 38.487 -0.013 0.000 1.014 40 N HN 0.025 nan 8.380 nan 0.000 0.491 41 N N 1.099 119.765 118.700 -0.057 0.000 2.725 41 N HA -0.154 4.586 4.740 0.000 0.000 0.249 41 N C -1.069 174.536 175.510 0.158 0.000 1.103 41 N CA 0.595 53.630 53.050 -0.026 0.000 0.707 41 N CB -1.592 36.720 38.487 -0.291 0.000 1.043 41 N HN 0.405 nan 8.380 nan 0.000 0.553 42 N N 0.472 119.241 118.700 0.116 0.000 2.499 42 N HA 0.494 5.234 4.740 0.000 0.000 0.281 42 N C 0.112 175.700 175.510 0.129 0.000 1.098 42 N CA 0.078 53.193 53.050 0.108 0.000 0.979 42 N CB 1.353 39.876 38.487 0.060 0.000 1.121 42 N HN 0.298 nan 8.380 nan 0.000 0.466 43 A N 1.774 124.656 122.820 0.104 0.000 2.330 43 A HA 0.599 4.919 4.320 0.000 0.000 0.327 43 A C -0.378 177.224 177.584 0.031 0.000 1.155 43 A CA -0.648 51.429 52.037 0.066 0.000 0.803 43 A CB 0.947 19.960 19.000 0.023 0.000 1.208 43 A HN 0.392 nan 8.150 nan 0.000 0.477 44 V N 3.802 123.730 119.914 0.022 0.000 2.417 44 V HA 0.385 4.505 4.120 0.000 0.000 0.291 44 V C -0.686 175.409 176.094 0.001 0.000 1.024 44 V CA -0.477 61.828 62.300 0.008 0.000 0.861 44 V CB 1.319 33.150 31.823 0.012 0.000 0.985 44 V HN 0.682 nan 8.190 nan 0.000 0.436 45 I N 4.158 124.720 120.570 -0.014 0.000 2.354 45 I HA 0.436 4.607 4.170 0.000 0.000 0.286 45 I C 0.573 176.669 176.117 -0.035 0.000 1.007 45 I CA 0.093 61.382 61.300 -0.019 0.000 1.167 45 I CB 1.276 39.251 38.000 -0.042 0.000 1.320 45 I HN 0.563 nan 8.210 nan 0.000 0.458 51 S N 0.410 116.166 115.700 0.093 0.000 2.588 51 S HA 0.741 5.211 4.470 0.000 0.000 0.269 51 S C -1.130 173.498 174.600 0.047 0.000 1.157 51 S CA -1.188 57.084 58.200 0.120 0.000 0.824 51 S CB 0.989 64.225 63.200 0.060 0.000 1.126 51 S HN 0.439 nan 8.310 nan 0.000 0.464 52 I N 1.823 122.257 120.570 -0.225 0.000 2.556 52 I HA 0.457 4.627 4.170 0.000 0.000 0.284 52 I C 1.502 177.468 176.117 -0.251 0.000 1.114 52 I CA 1.011 61.956 61.300 -0.592 0.000 1.418 52 I CB 0.411 37.894 38.000 -0.861 0.000 1.394 52 I HN 1.273 nan 8.210 nan 0.000 0.552 53 G N 4.069 112.775 108.800 -0.157 0.000 2.157 53 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 53 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 53 G C 0.443 175.328 174.900 -0.026 0.000 0.979 53 G CA -0.089 44.967 45.100 -0.074 0.000 0.650 53 G HN 0.773 nan 8.290 nan 0.000 0.529 54 C N 2.710 122.011 119.300 0.002 0.000 2.519 54 C HA 0.474 4.934 4.460 0.000 0.000 0.402 54 C C 0.025 175.016 174.990 0.001 0.000 1.475 54 C CA -0.870 58.150 59.018 0.002 0.000 1.504 54 C CB -0.573 27.172 27.740 0.008 0.000 2.454 54 C HN 0.489 nan 8.230 nan 0.000 0.615 58 G N 0.162 108.960 108.800 -0.003 0.000 2.418 58 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 58 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 58 G C 1.461 176.348 174.900 -0.021 0.000 1.158 58 G CA 1.613 46.708 45.100 -0.009 0.000 0.771 58 G HN 0.650 nan 8.290 nan 0.000 0.545 59 Q N -0.108 119.678 119.800 -0.023 0.000 2.096 59 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 59 Q C 2.553 178.529 176.000 -0.040 0.000 0.982 59 Q CA 1.197 56.983 55.803 -0.029 0.000 0.850 59 Q CB -0.209 28.512 28.738 -0.028 0.000 0.901 59 Q HN 0.567 nan 8.270 nan 0.000 0.422 60 I N -0.044 120.496 120.570 -0.049 0.000 2.202 60 I HA -0.267 3.903 4.170 0.000 0.000 0.242 60 I C 2.323 178.398 176.117 -0.069 0.000 1.091 60 I CA 0.753 62.013 61.300 -0.067 0.000 1.368 60 I CB -0.223 37.725 38.000 -0.086 0.000 1.058 60 I HN 0.074 nan 8.210 nan 0.000 0.410 61 V N 0.764 120.640 119.914 -0.065 0.000 2.282 61 V HA -0.337 3.783 4.120 0.000 0.000 0.249 61 V C 2.698 178.762 176.094 -0.050 0.000 1.057 61 V CA 2.432 64.694 62.300 -0.063 0.000 1.032 61 V CB -0.894 30.897 31.823 -0.053 0.000 0.645 61 V HN 0.644 nan 8.190 nan 0.000 0.447 62 S N -0.323 115.354 115.700 -0.039 0.000 2.402 62 S HA -0.237 4.234 4.470 0.000 0.000 0.229 62 S C 1.675 176.254 174.600 -0.035 0.000 1.021 62 S CA 1.638 59.819 58.200 -0.032 0.000 0.974 62 S CB -0.524 62.661 63.200 -0.024 0.000 0.800 62 S HN 0.590 nan 8.310 nan 0.000 0.484 63 D N 1.431 121.806 120.400 -0.041 0.000 2.117 63 D HA -0.048 4.592 4.640 0.000 0.000 0.197 63 D C 2.114 178.383 176.300 -0.051 0.000 0.987 63 D CA 1.134 55.107 54.000 -0.044 0.000 0.829 63 D CB -0.666 40.104 40.800 -0.051 0.000 0.961 63 D HN 0.339 nan 8.370 nan 0.000 0.460 64 V N 0.968 120.846 119.914 -0.060 0.000 2.332 64 V HA -0.269 3.851 4.120 0.000 0.000 0.248 64 V C 2.292 178.356 176.094 -0.051 0.000 1.055 64 V CA 1.716 63.977 62.300 -0.066 0.000 1.038 64 V CB -0.304 31.473 31.823 -0.077 0.000 0.651 64 V HN 0.211 nan 8.190 nan 0.000 0.450 65 K N -0.119 120.257 120.400 -0.041 0.000 2.062 65 K HA -0.179 4.141 4.320 0.000 0.000 0.205 65 K C 2.278 178.864 176.600 -0.022 0.000 1.051 65 K CA 1.392 57.662 56.287 -0.028 0.000 0.941 65 K CB -0.202 32.284 32.500 -0.023 0.000 0.719 65 K HN 0.373 nan 8.250 nan 0.000 0.440 66 K N 1.150 121.535 120.400 -0.024 0.000 2.026 66 K HA -0.130 4.190 4.320 0.000 0.000 0.208 66 K C 1.997 178.585 176.600 -0.020 0.000 1.048 66 K CA 1.249 57.524 56.287 -0.019 0.000 0.929 66 K CB -0.013 32.474 32.500 -0.021 0.000 0.713 66 K HN -0.089 nan 8.250 nan 0.000 0.439 67 V N 1.776 121.673 119.914 -0.029 0.000 2.358 67 V HA -0.232 3.888 4.120 0.000 0.000 0.246 67 V C 2.340 178.418 176.094 -0.028 0.000 1.047 67 V CA 1.537 63.818 62.300 -0.031 0.000 1.035 67 V CB -0.293 31.503 31.823 -0.045 0.000 0.658 67 V HN 0.338 nan 8.190 nan 0.000 0.452 68 L N 0.581 121.785 121.223 -0.033 0.000 2.056 68 L HA -0.137 4.203 4.340 0.000 0.000 0.207 68 L C 2.706 179.575 176.870 -0.002 0.000 1.078 68 L CA 1.914 56.737 54.840 -0.028 0.000 0.749 68 L CB -0.801 41.234 42.059 -0.040 0.000 0.901 68 L HN 0.555 nan 8.230 nan 0.000 0.433 69 S N -1.749 113.952 115.700 0.001 0.000 2.423 69 S HA -0.127 4.343 4.470 0.000 0.000 0.231 69 S C 1.840 176.448 174.600 0.014 0.000 1.014 69 S CA 1.405 59.614 58.200 0.014 0.000 0.965 69 S CB -0.523 62.683 63.200 0.010 0.000 0.785 69 S HN 0.351 nan 8.310 nan 0.000 0.495 70 T N 2.737 117.294 114.554 0.004 0.000 2.770 70 T HA 0.093 4.444 4.350 0.000 0.000 0.258 70 T C 1.516 176.222 174.700 0.009 0.000 1.039 70 T CA 1.199 63.301 62.100 0.004 0.000 1.143 70 T CB -0.380 68.486 68.868 -0.003 0.000 0.866 70 T HN 0.414 nan 8.240 nan 0.000 0.428 71 N N 0.872 119.575 118.700 0.004 0.000 2.422 71 N HA 0.079 4.819 4.740 0.000 0.000 0.181 71 N C -0.136 175.386 175.510 0.021 0.000 1.080 71 N CA 0.247 53.301 53.050 0.007 0.000 0.893 71 N CB 0.458 38.942 38.487 -0.006 0.000 0.973 71 N HN 0.201 nan 8.380 nan 0.000 0.456 72 V N 2.240 122.173 119.914 0.032 0.000 2.315 72 V HA 0.232 4.353 4.120 0.000 0.000 0.265 72 V C -1.830 174.319 176.094 0.092 0.000 1.019 72 V CA -1.142 61.200 62.300 0.070 0.000 0.824 72 V CB 1.849 33.711 31.823 0.066 0.000 1.072 72 V HN -0.117 nan 8.190 nan 0.000 0.448 73 P HA -0.145 nan 4.420 nan 0.000 0.220 73 P C 1.535 178.875 177.300 0.066 0.000 1.148 73 P CA 0.977 64.110 63.100 0.055 0.000 0.803 73 P CB 0.325 32.048 31.700 0.037 0.000 0.782 74 E N 0.241 120.496 120.200 0.092 0.000 2.427 74 E HA -0.030 4.320 4.350 0.000 0.000 0.196 74 E C 0.568 177.225 176.600 0.094 0.000 1.028 74 E CA 0.383 56.816 56.400 0.055 0.000 0.864 74 E CB -1.132 28.564 29.700 -0.006 0.000 0.813 74 E HN 0.091 nan 8.360 nan 0.000 0.514 75 V N 1.043 121.100 119.914 0.239 0.000 2.843 75 V HA 0.080 4.200 4.120 0.000 0.000 0.305 75 V C 0.824 176.992 176.094 0.123 0.000 1.065 75 V CA -0.555 61.911 62.300 0.277 0.000 1.116 75 V CB 0.459 32.419 31.823 0.229 0.000 0.968 75 V HN 0.004 nan 8.190 nan 0.000 0.487 76 N N 1.638 120.399 118.700 0.102 0.000 1.931 76 N HA 0.183 4.923 4.740 0.000 0.000 0.220 76 N C 0.310 175.852 175.510 0.054 0.000 1.173 76 N CA -0.238 52.846 53.050 0.056 0.000 1.066 76 N CB -0.101 38.406 38.487 0.033 0.000 1.410 76 N HN 0.814 nan 8.380 nan 0.000 0.465 77 E N 0.709 120.937 120.200 0.046 0.000 2.398 77 E HA 0.263 4.613 4.350 0.000 0.000 0.263 77 E C -0.459 176.164 176.600 0.040 0.000 1.046 77 E CA 0.305 56.726 56.400 0.035 0.000 0.908 77 E CB 0.841 30.558 29.700 0.027 0.000 0.963 77 E HN 0.295 nan 8.360 nan 0.000 0.431 78 I N 2.309 122.893 120.570 0.023 0.000 2.468 78 I HA 0.169 4.340 4.170 0.000 0.000 0.284 78 I C -0.394 175.724 176.117 0.001 0.000 1.038 78 I CA -0.344 60.963 61.300 0.013 0.000 1.083 78 I CB 1.673 39.676 38.000 0.004 0.000 1.223 78 I HN 0.456 nan 8.210 nan 0.000 0.443 79 E N 6.139 126.339 120.200 -0.000 0.000 2.166 79 E HA 0.569 4.919 4.350 0.000 0.000 0.275 79 E C -1.543 175.044 176.600 -0.022 0.000 0.941 79 E CA -0.642 55.753 56.400 -0.008 0.000 0.784 79 E CB 1.935 31.634 29.700 -0.002 0.000 1.115 79 E HN 0.342 nan 8.360 nan 0.000 0.399 80 V N 4.787 124.680 119.914 -0.034 0.000 2.378 80 V HA 0.238 4.358 4.120 0.000 0.000 0.288 80 V C -0.421 175.634 176.094 -0.066 0.000 1.016 80 V CA -0.926 61.341 62.300 -0.055 0.000 0.840 80 V CB 1.196 32.981 31.823 -0.065 0.000 0.994 80 V HN 0.633 nan 8.190 nan 0.000 0.431 81 N N 4.497 123.151 118.700 -0.078 0.000 2.469 81 N HA 0.425 5.165 4.740 0.000 0.000 0.253 81 N C -0.917 174.495 175.510 -0.164 0.000 0.970 81 N CA -0.296 52.699 53.050 -0.091 0.000 0.940 81 N CB 1.628 40.080 38.487 -0.058 0.000 1.128 81 N HN 0.380 nan 8.380 nan 0.000 0.503 82 V N 4.148 123.932 119.914 -0.217 0.000 2.461 82 V HA 0.414 4.535 4.120 0.000 0.000 0.275 82 V C 0.389 176.160 176.094 -0.537 0.000 1.047 82 V CA -0.571 61.483 62.300 -0.411 0.000 0.955 82 V CB 0.807 32.377 31.823 -0.422 0.000 0.988 82 V HN 0.537 nan 8.190 nan 0.000 0.471 83 V N 1.528 121.039 119.914 -0.671 0.000 3.074 83 V HA 0.634 4.754 4.120 0.000 0.000 0.314 83 V C -0.653 174.978 176.094 -0.772 0.000 1.117 83 V CA -0.855 61.112 62.300 -0.556 0.000 1.014 83 V CB 2.207 33.934 31.823 -0.160 0.000 1.057 83 V HN 0.842 nan 8.190 nan 0.000 0.438 84 W N -0.312 121.028 121.300 0.067 0.000 2.714 84 W HA 0.481 5.141 4.660 0.000 0.000 0.353 84 W C 0.562 177.162 176.519 0.135 0.000 0.999 84 W CA -0.227 57.168 57.345 0.084 0.000 1.629 84 W CB 0.625 30.118 29.460 0.055 0.000 1.106 84 W HN 0.538 nan 8.180 nan 0.000 0.545 85 N N 1.808 120.679 118.700 0.286 0.000 2.295 85 N HA 0.251 4.991 4.740 0.000 0.000 0.293 85 N C -2.598 173.055 175.510 0.238 0.000 1.040 85 N CA -1.108 52.086 53.050 0.241 0.000 0.840 85 N CB 2.484 41.072 38.487 0.167 0.000 1.468 85 N HN -0.334 nan 8.380 nan 0.000 0.478 86 P HA 0.277 nan 4.420 nan 0.000 0.272 86 P C -2.765 174.709 177.300 0.290 0.000 1.223 86 P CA -0.866 62.322 63.100 0.146 0.000 0.784 86 P CB -0.230 31.475 31.700 0.008 0.000 0.923 87 P HA 0.046 nan 4.420 nan 0.000 0.271 87 P C -0.440 177.065 177.300 0.342 0.000 1.216 87 P CA -0.176 63.108 63.100 0.307 0.000 0.776 87 P CB 0.308 32.131 31.700 0.205 0.000 0.881 88 W N 3.688 125.128 121.300 0.234 0.000 2.158 88 W HA 0.341 5.001 4.660 0.000 0.000 0.339 88 W C -0.085 176.515 176.519 0.135 0.000 1.294 88 W CA 0.974 58.440 57.345 0.202 0.000 1.231 88 W CB 0.509 30.059 29.460 0.150 0.000 1.143 88 W HN 0.502 nan 8.180 nan 0.000 0.571 89 S N 3.223 118.398 115.700 -0.875 0.000 2.651 89 S HA 0.321 4.791 4.470 0.000 0.000 0.279 89 S C 0.329 173.912 174.600 -1.696 0.000 1.148 89 S CA -0.583 56.996 58.200 -1.036 0.000 0.837 89 S CB 1.792 64.734 63.200 -0.430 0.000 1.138 89 S HN 0.675 nan 8.310 nan 0.000 0.478 90 K N 0.021 119.764 120.400 -1.095 0.000 2.362 90 K HA 0.032 4.352 4.320 0.000 0.000 0.200 90 K C 0.716 177.104 176.600 -0.353 0.000 1.046 90 K CA 1.044 56.941 56.287 -0.651 0.000 0.952 90 K CB -0.199 32.182 32.500 -0.199 0.000 0.753 90 K HN 0.487 nan 8.250 nan 0.000 0.466 91 E N 1.348 121.343 120.200 -0.341 0.000 2.409 91 E HA -0.023 4.327 4.350 0.000 0.000 0.198 91 E C 0.471 176.974 176.600 -0.162 0.000 1.024 91 E CA 0.596 56.881 56.400 -0.191 0.000 0.861 91 E CB 0.020 29.627 29.700 -0.155 0.000 0.788 91 E HN 0.400 nan 8.360 nan 0.000 0.521 98 K N 0.590 121.020 120.400 0.051 0.000 2.057 98 K HA 0.095 4.415 4.320 0.000 0.000 0.207 98 K C 1.667 178.286 176.600 0.032 0.000 1.049 98 K CA 1.734 58.045 56.287 0.040 0.000 0.931 98 K CB -0.238 32.278 32.500 0.028 0.000 0.714 98 K HN 0.588 nan 8.250 nan 0.000 0.440 99 I N 0.951 121.538 120.570 0.028 0.000 2.179 99 I HA -0.297 3.874 4.170 0.000 0.000 0.242 99 I C 2.511 178.641 176.117 0.023 0.000 1.088 99 I CA 1.157 62.470 61.300 0.022 0.000 1.357 99 I CB -0.358 37.654 38.000 0.020 0.000 1.051 99 I HN 0.174 nan 8.210 nan 0.000 0.409 100 A N 0.870 123.705 122.820 0.026 0.000 1.858 100 A HA -0.157 4.163 4.320 0.000 0.000 0.216 100 A C 2.232 179.833 177.584 0.027 0.000 1.190 100 A CA 1.421 53.473 52.037 0.025 0.000 0.617 100 A CB -0.918 18.097 19.000 0.025 0.000 0.827 100 A HN 0.398 nan 8.150 nan 0.000 0.443 101 L N -0.516 120.728 121.223 0.036 0.000 2.376 101 L HA -0.049 4.292 4.340 0.000 0.000 0.219 101 L C 2.581 179.470 176.870 0.033 0.000 1.133 101 L CA 0.591 55.454 54.840 0.039 0.000 0.816 101 L CB -0.558 41.536 42.059 0.058 0.000 0.933 101 L HN 0.508 nan 8.230 nan 0.000 0.449 102 G N -0.049 108.768 108.800 0.028 0.000 2.509 102 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 102 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 102 G C 1.479 176.390 174.900 0.018 0.000 1.124 102 G CA 0.502 45.615 45.100 0.022 0.000 0.776 102 G HN 0.369 nan 8.290 nan 0.000 0.547 103 I N -0.950 119.631 120.570 0.018 0.000 4.244 103 I HA 0.254 4.424 4.170 0.000 0.000 0.318 103 I C 1.233 177.358 176.117 0.014 0.000 1.282 103 I CA -0.100 61.208 61.300 0.014 0.000 1.276 103 I CB 0.494 38.502 38.000 0.013 0.000 1.183 103 I HN 0.070 nan 8.210 nan 0.000 0.431 104 R N 0.000 120.510 120.500 0.016 0.000 2.786 104 R HA 0.000 4.340 4.340 0.000 0.000 0.208 104 R CA 0.000 56.109 56.100 0.015 0.000 0.921 104 R CB 0.000 30.308 30.300 0.013 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535