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 2vhp_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 L N 1.515 122.708 121.223 -0.050 0.000 2.600 2 L HA 0.751 5.091 4.340 0.000 0.000 0.179 2 L C 1.016 177.811 176.870 -0.124 0.000 1.609 2 L CA 1.188 55.970 54.840 -0.098 0.000 3.107 2 L CB 0.021 42.035 42.059 -0.074 0.000 2.940 2 L HN 0.397 nan 8.230 nan 0.000 0.916 3 S N -2.520 113.115 115.700 -0.109 0.000 4.094 3 S HA 0.566 5.036 4.470 0.000 0.000 0.236 3 S C 0.379 174.943 174.600 -0.060 0.000 1.056 3 S CA 0.445 58.594 58.200 -0.086 0.000 1.564 3 S CB 0.742 63.885 63.200 -0.095 0.000 1.097 3 S HN 0.642 nan 8.310 nan 0.000 0.734 4 T N 0.354 114.877 114.554 -0.052 0.000 3.689 4 T HA 0.217 4.567 4.350 0.000 0.000 0.293 4 T C 1.243 175.917 174.700 -0.043 0.000 0.955 4 T CA 0.265 62.339 62.100 -0.043 0.000 1.130 4 T CB -0.609 68.239 68.868 -0.033 0.000 1.138 4 T HN 0.569 nan 8.240 nan 0.000 0.477 5 E N 1.683 121.859 120.200 -0.040 0.000 2.409 5 E HA 0.093 4.443 4.350 0.000 0.000 0.198 5 E C 1.964 178.536 176.600 -0.047 0.000 1.024 5 E CA 0.942 57.319 56.400 -0.039 0.000 0.861 5 E CB -0.072 29.609 29.700 -0.032 0.000 0.788 5 E HN 0.494 nan 8.360 nan 0.000 0.521 6 A N 0.026 122.813 122.820 -0.054 0.000 1.898 6 A HA -0.078 4.242 4.320 0.000 0.000 0.214 6 A C 2.303 179.846 177.584 -0.068 0.000 1.183 6 A CA 1.465 53.464 52.037 -0.064 0.000 0.622 6 A CB -0.670 18.284 19.000 -0.077 0.000 0.824 6 A HN 0.326 nan 8.150 nan 0.000 0.444 7 T N 0.682 115.199 114.554 -0.062 0.000 2.803 7 T HA -0.055 4.295 4.350 0.000 0.000 0.269 7 T C 1.999 176.661 174.700 -0.064 0.000 1.052 7 T CA 1.453 63.518 62.100 -0.058 0.000 1.136 7 T CB -0.340 68.501 68.868 -0.046 0.000 0.864 7 T HN 0.553 nan 8.240 nan 0.000 0.467 8 A N 1.132 123.916 122.820 -0.058 0.000 2.067 8 A HA 0.069 4.389 4.320 0.000 0.000 0.217 8 A C 2.226 179.768 177.584 -0.070 0.000 1.156 8 A CA 1.244 53.247 52.037 -0.056 0.000 0.683 8 A CB -0.354 18.620 19.000 -0.044 0.000 0.808 8 A HN 0.473 nan 8.150 nan 0.000 0.455 9 K N -0.324 120.028 120.400 -0.081 0.000 2.137 9 K HA 0.100 4.420 4.320 0.000 0.000 0.202 9 K C 1.806 178.312 176.600 -0.156 0.000 1.052 9 K CA 0.960 57.187 56.287 -0.099 0.000 0.961 9 K CB -0.148 32.300 32.500 -0.086 0.000 0.741 9 K HN 0.447 nan 8.250 nan 0.000 0.452 10 I N 0.838 121.305 120.570 -0.172 0.000 2.333 10 I HA -0.156 4.014 4.170 0.000 0.000 0.246 10 I C 1.650 177.611 176.117 -0.261 0.000 1.106 10 I CA 0.745 61.881 61.300 -0.274 0.000 1.411 10 I CB 0.036 37.916 38.000 -0.201 0.000 1.082 10 I HN -0.040 nan 8.210 nan 0.000 0.420 11 V N 0.803 120.631 119.914 -0.142 0.000 2.568 11 V HA -0.211 3.909 4.120 0.000 0.000 0.253 11 V C 1.414 177.452 176.094 -0.094 0.000 1.072 11 V CA 1.595 63.840 62.300 -0.091 0.000 1.084 11 V CB -0.482 31.309 31.823 -0.054 0.000 0.676 11 V HN 0.375 nan 8.190 nan 0.000 0.469 12 S N -0.870 114.759 115.700 -0.119 0.000 2.384 12 S HA 0.256 4.726 4.470 0.000 0.000 0.227 12 S C 1.057 175.551 174.600 -0.177 0.000 1.257 12 S CA -0.377 57.758 58.200 -0.109 0.000 1.249 12 S CB 0.332 63.494 63.200 -0.064 0.000 1.018 12 S HN 0.415 nan 8.310 nan 0.000 0.478 13 E N 0.667 120.658 120.200 -0.348 0.000 2.152 13 E HA 0.214 4.564 4.350 0.000 0.000 0.195 13 E C 0.073 176.388 176.600 -0.475 0.000 0.934 13 E CA 0.918 57.003 56.400 -0.525 0.000 0.869 13 E CB 0.348 29.487 29.700 -0.935 0.000 0.842 13 E HN 0.537 nan 8.360 nan 0.000 0.472 14 F N -0.769 119.179 119.950 -0.003 0.000 3.208 14 F HA 0.639 5.166 4.527 -0.000 0.000 0.286 14 F C 0.575 176.375 175.800 -0.000 0.000 1.532 14 F CA -0.675 57.324 58.000 -0.001 0.000 1.004 14 F CB 0.055 39.054 39.000 -0.001 0.000 1.777 14 F HN -0.018 nan 8.300 nan 0.000 0.384 15 G N 1.294 110.259 108.800 0.276 0.000 2.830 15 G HA2 -0.158 3.802 3.960 0.000 0.000 0.298 15 G HA3 -0.158 3.802 3.960 0.000 0.000 0.298 15 G C 0.352 175.308 174.900 0.094 0.000 1.031 15 G CA 0.004 45.186 45.100 0.137 0.000 1.179 15 G HN 0.820 nan 8.290 nan 0.000 0.527 16 R N 0.665 121.217 120.500 0.087 0.000 2.248 16 R HA -0.226 4.114 4.340 0.000 0.000 0.236 16 R C 0.697 177.026 176.300 0.047 0.000 1.111 16 R CA 2.488 58.626 56.100 0.063 0.000 0.894 16 R CB -0.372 29.959 30.300 0.051 0.000 0.905 16 R HN 0.638 nan 8.270 nan 0.000 0.426 17 D N 0.276 120.699 120.400 0.038 0.000 2.390 17 D HA 0.239 4.879 4.640 0.000 0.000 0.249 17 D C -0.474 175.840 176.300 0.023 0.000 1.144 17 D CA 0.446 54.462 54.000 0.027 0.000 0.880 17 D CB 1.101 41.913 40.800 0.021 0.000 1.182 17 D HN 0.440 nan 8.370 nan 0.000 0.451 18 A N 2.992 125.823 122.820 0.017 0.000 2.587 18 A HA -0.036 4.284 4.320 0.000 0.000 0.235 18 A C 0.530 178.117 177.584 0.004 0.000 1.044 18 A CA -0.184 51.858 52.037 0.009 0.000 0.754 18 A CB -0.563 18.440 19.000 0.005 0.000 0.968 18 A HN 0.687 nan 8.150 nan 0.000 0.509 19 N N 0.469 119.167 118.700 -0.003 0.000 2.700 19 N HA -0.172 4.568 4.740 0.000 0.000 0.265 19 N C -0.735 174.775 175.510 0.000 0.000 0.975 19 N CA 1.457 54.504 53.050 -0.006 0.000 0.800 19 N CB -0.660 37.820 38.487 -0.011 0.000 0.908 19 N HN 0.776 nan 8.380 nan 0.000 0.551 20 D N -1.519 118.886 120.400 0.007 0.000 2.622 20 D HA 0.133 4.773 4.640 0.000 0.000 0.262 20 D C 1.194 177.500 176.300 0.010 0.000 1.189 20 D CA -0.146 53.860 54.000 0.010 0.000 0.985 20 D CB -0.149 40.661 40.800 0.018 0.000 0.994 20 D HN 0.305 nan 8.370 nan 0.000 0.513 21 T N -0.589 113.966 114.554 0.002 0.000 2.564 21 T HA -0.245 4.105 4.350 0.000 0.000 0.264 21 T C 1.941 176.644 174.700 0.005 0.000 1.100 21 T CA 1.540 63.640 62.100 0.000 0.000 1.171 21 T CB -1.104 67.761 68.868 -0.006 0.000 0.863 21 T HN 0.386 nan 8.240 nan 0.000 0.430 22 G N 1.415 110.215 108.800 -0.000 0.000 3.094 22 G HA2 0.269 4.229 3.960 0.000 0.000 0.208 22 G HA3 0.269 4.229 3.960 0.000 0.000 0.208 22 G C 0.506 175.401 174.900 -0.008 0.000 1.189 22 G CA 0.198 45.293 45.100 -0.007 0.000 0.856 22 G HN 0.667 nan 8.290 nan 0.000 0.510 23 S N -0.873 114.833 115.700 0.010 0.000 2.606 23 S HA 0.224 4.694 4.470 0.000 0.000 0.257 23 S C 1.971 176.581 174.600 0.016 0.000 1.327 23 S CA 0.476 58.687 58.200 0.019 0.000 0.984 23 S CB 0.694 63.919 63.200 0.042 0.000 0.941 23 S HN 0.279 nan 8.310 nan 0.000 0.576 24 T N 1.651 116.218 114.554 0.021 0.000 3.009 24 T HA 0.082 4.432 4.350 0.000 0.000 0.258 24 T C 1.205 175.929 174.700 0.041 0.000 1.063 24 T CA 0.648 62.756 62.100 0.013 0.000 1.139 24 T CB -0.302 68.587 68.868 0.035 0.000 0.890 24 T HN 0.688 nan 8.240 nan 0.000 0.471 25 E N 0.650 120.882 120.200 0.053 0.000 2.516 25 E HA 0.094 4.444 4.350 0.000 0.000 0.199 25 E C 1.263 177.933 176.600 0.118 0.000 1.069 25 E CA 0.154 56.568 56.400 0.024 0.000 0.876 25 E CB 0.117 29.825 29.700 0.012 0.000 0.843 25 E HN 0.249 nan 8.360 nan 0.000 0.530 26 V N -0.497 119.501 119.914 0.141 0.000 3.368 26 V HA -0.072 4.048 4.120 0.000 0.000 0.255 26 V C 1.707 177.862 176.094 0.102 0.000 1.466 26 V CA 0.093 62.510 62.300 0.196 0.000 1.095 26 V CB 0.423 32.360 31.823 0.190 0.000 0.899 26 V HN 0.091 nan 8.190 nan 0.000 0.440 27 Q N 0.103 119.933 119.800 0.050 0.000 2.248 27 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 27 Q C 2.032 178.052 176.000 0.033 0.000 0.984 27 Q CA 2.013 57.829 55.803 0.022 0.000 0.875 27 Q CB -0.061 28.668 28.738 -0.015 0.000 0.910 27 Q HN 0.585 nan 8.270 nan 0.000 0.433 28 V N 0.596 120.538 119.914 0.046 0.000 2.238 28 V HA -0.276 3.844 4.120 0.000 0.000 0.235 28 V C 2.239 178.376 176.094 0.071 0.000 1.037 28 V CA 1.782 64.110 62.300 0.047 0.000 0.991 28 V CB -1.366 30.476 31.823 0.032 0.000 0.638 28 V HN 0.418 nan 8.190 nan 0.000 0.457 29 A N -0.427 122.466 122.820 0.122 0.000 2.038 29 A HA -0.307 4.013 4.320 0.000 0.000 0.224 29 A C 2.153 179.800 177.584 0.104 0.000 1.190 29 A CA 2.631 54.771 52.037 0.173 0.000 0.668 29 A CB -0.797 18.454 19.000 0.419 0.000 0.820 29 A HN 0.461 nan 8.150 nan 0.000 0.474 30 L N -1.390 119.879 121.223 0.078 0.000 2.005 30 L HA -0.080 4.260 4.340 0.000 0.000 0.207 30 L C 2.220 179.110 176.870 0.034 0.000 1.072 30 L CA 1.662 56.525 54.840 0.039 0.000 0.744 30 L CB -0.590 41.484 42.059 0.025 0.000 0.895 30 L HN 0.320 nan 8.230 nan 0.000 0.433 31 L N -1.307 119.936 121.223 0.034 0.000 2.141 31 L HA -0.120 4.220 4.340 0.000 0.000 0.209 31 L C 2.320 179.213 176.870 0.038 0.000 1.094 31 L CA 1.535 56.393 54.840 0.030 0.000 0.763 31 L CB -1.636 40.437 42.059 0.023 0.000 0.908 31 L HN 0.245 nan 8.230 nan 0.000 0.437 32 T N -0.358 114.223 114.554 0.045 0.000 2.623 32 T HA -0.095 4.255 4.350 0.000 0.000 0.254 32 T C 1.844 176.580 174.700 0.059 0.000 1.075 32 T CA 1.348 63.477 62.100 0.048 0.000 1.177 32 T CB -0.402 68.496 68.868 0.049 0.000 0.869 32 T HN 0.355 nan 8.240 nan 0.000 0.403 33 A N 0.911 123.769 122.820 0.064 0.000 2.234 33 A HA -0.145 4.175 4.320 0.000 0.000 0.216 33 A C 2.091 179.717 177.584 0.071 0.000 1.167 33 A CA 1.923 54.000 52.037 0.066 0.000 0.698 33 A CB -0.668 18.364 19.000 0.052 0.000 0.779 33 A HN 0.567 nan 8.150 nan 0.000 0.475 34 Q N -0.167 119.672 119.800 0.064 0.000 1.984 34 Q HA -0.066 4.274 4.340 0.000 0.000 0.196 34 Q C 1.775 177.857 176.000 0.136 0.000 0.975 34 Q CA 1.365 57.215 55.803 0.080 0.000 0.827 34 Q CB -0.310 28.458 28.738 0.051 0.000 0.894 34 Q HN 0.389 nan 8.270 nan 0.000 0.438 35 I N 1.792 122.418 120.570 0.093 0.000 2.113 35 I HA -0.354 3.816 4.170 0.000 0.000 0.242 35 I C 1.834 178.012 176.117 0.102 0.000 1.064 35 I CA 1.895 63.245 61.300 0.082 0.000 1.320 35 I CB -1.665 36.360 38.000 0.041 0.000 1.028 35 I HN 0.447 nan 8.210 nan 0.000 0.406 36 N N -0.647 118.112 118.700 0.098 0.000 2.272 36 N HA -0.259 4.481 4.740 0.000 0.000 0.185 36 N C 1.829 177.416 175.510 0.129 0.000 1.014 36 N CA 1.069 54.176 53.050 0.096 0.000 0.870 36 N CB -0.257 38.279 38.487 0.081 0.000 0.975 36 N HN 0.564 nan 8.380 nan 0.000 0.433 37 H N 0.613 119.721 119.070 0.064 0.000 2.465 37 H HA 0.169 4.725 4.556 0.000 0.000 0.289 37 H C 1.948 177.341 175.328 0.108 0.000 1.022 37 H CA 0.455 56.546 56.048 0.071 0.000 1.340 37 H CB 0.091 29.882 29.762 0.049 0.000 1.437 37 H HN 0.033 nan 8.280 nan 0.000 0.539 38 L N 0.587 121.901 121.223 0.152 0.000 2.275 38 L HA -0.127 4.213 4.340 0.000 0.000 0.215 38 L C 2.322 179.357 176.870 0.274 0.000 1.119 38 L CA 1.339 56.302 54.840 0.205 0.000 0.790 38 L CB -0.784 41.435 42.059 0.266 0.000 0.919 38 L HN 0.456 nan 8.230 nan 0.000 0.443 39 Q N 0.855 120.750 119.800 0.159 0.000 1.956 39 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 39 Q C 2.018 178.117 176.000 0.165 0.000 0.998 39 Q CA 2.325 58.218 55.803 0.151 0.000 0.855 39 Q CB -0.602 28.186 28.738 0.084 0.000 0.928 39 Q HN 0.406 nan 8.270 nan 0.000 0.418 40 G N -1.391 107.457 108.800 0.081 0.000 2.653 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.212 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.212 40 G C 0.901 175.843 174.900 0.071 0.000 1.138 40 G CA 0.904 46.035 45.100 0.051 0.000 0.782 40 G HN 0.538 nan 8.290 nan 0.000 0.535 41 H N 0.126 119.219 119.070 0.038 0.000 2.266 41 H HA 0.088 4.644 4.556 0.000 0.000 0.309 41 H C 1.913 177.236 175.328 -0.009 0.000 1.054 41 H CA 1.086 57.116 56.048 -0.029 0.000 1.328 41 H CB -0.312 29.380 29.762 -0.118 0.000 1.407 41 H HN 0.217 nan 8.280 nan 0.000 0.508 42 F N 0.710 120.681 119.950 0.035 0.000 2.333 42 F HA 0.077 4.604 4.527 0.000 0.000 0.300 42 F C 2.291 178.071 175.800 -0.034 0.000 1.083 42 F CA 0.799 58.795 58.000 -0.007 0.000 1.395 42 F CB -0.607 38.467 39.000 0.123 0.000 1.056 42 F HN 0.293 nan 8.300 nan 0.000 0.529 43 A N 0.051 122.947 122.820 0.126 0.000 2.233 43 A HA 0.138 4.458 4.320 0.000 0.000 0.230 43 A C 0.249 177.805 177.584 -0.048 0.000 1.347 43 A CA 0.574 52.636 52.037 0.043 0.000 1.087 43 A CB -0.911 18.113 19.000 0.040 0.000 0.871 43 A HN 0.401 nan 8.150 nan 0.000 0.519 44 E N -1.299 118.828 120.200 -0.122 0.000 2.537 44 E HA 0.294 4.644 4.350 0.000 0.000 0.301 44 E C -1.134 175.247 176.600 -0.364 0.000 0.990 44 E CA -0.700 55.539 56.400 -0.269 0.000 0.828 44 E CB 0.615 30.149 29.700 -0.277 0.000 1.243 44 E HN 0.553 nan 8.360 nan 0.000 0.414 45 H N 1.674 120.591 119.070 -0.254 0.000 2.819 45 H HA -0.152 4.404 4.556 0.000 0.000 0.323 45 H C 0.383 175.612 175.328 -0.164 0.000 1.243 45 H CA 1.241 57.140 56.048 -0.247 0.000 1.163 45 H CB -0.987 28.542 29.762 -0.388 0.000 1.493 45 H HN 0.469 nan 8.280 nan 0.000 0.434 46 K N 1.026 121.418 120.400 -0.014 0.000 2.633 46 K HA -0.075 4.245 4.320 0.000 0.000 0.193 46 K C 0.535 177.207 176.600 0.120 0.000 1.033 46 K CA 1.235 57.566 56.287 0.074 0.000 0.980 46 K CB 0.076 32.604 32.500 0.047 0.000 0.800 46 K HN 0.338 nan 8.250 nan 0.000 0.493 47 K N 0.134 120.548 120.400 0.023 0.000 3.365 47 K HA 0.105 4.425 4.320 0.000 0.000 0.187 47 K C -1.025 175.368 176.600 -0.345 0.000 1.062 47 K CA -0.506 55.645 56.287 -0.226 0.000 0.882 47 K CB -0.136 32.217 32.500 -0.246 0.000 0.750 47 K HN -0.074 nan 8.250 nan 0.000 0.479 48 D N 1.077 121.454 120.400 -0.039 0.000 2.896 48 D HA 0.065 4.705 4.640 0.000 0.000 0.240 48 D C 0.372 176.821 176.300 0.249 0.000 1.193 48 D CA -0.117 53.905 54.000 0.036 0.000 0.983 48 D CB 0.095 40.902 40.800 0.011 0.000 1.074 48 D HN 0.231 nan 8.370 nan 0.000 0.496 49 H N 0.857 120.101 119.070 0.291 0.000 2.265 49 H HA -0.154 4.402 4.556 0.000 0.000 0.295 49 H C 1.314 176.792 175.328 0.250 0.000 1.084 49 H CA 1.623 57.825 56.048 0.258 0.000 1.261 49 H CB -0.535 29.324 29.762 0.162 0.000 1.360 49 H HN 0.506 nan 8.280 nan 0.000 0.487 50 H N 0.135 119.341 119.070 0.226 0.000 2.394 50 H HA -0.111 4.445 4.556 0.000 0.000 0.297 50 H C 2.509 177.929 175.328 0.152 0.000 1.113 50 H CA 1.477 57.612 56.048 0.145 0.000 1.277 50 H CB -0.494 29.324 29.762 0.094 0.000 1.370 50 H HN 0.160 nan 8.280 nan 0.000 0.506 51 S N 0.029 115.926 115.700 0.329 0.000 2.370 51 S HA -0.193 4.277 4.470 0.000 0.000 0.226 51 S C 2.113 176.953 174.600 0.400 0.000 1.033 51 S CA 1.609 59.993 58.200 0.307 0.000 1.011 51 S CB -0.117 63.237 63.200 0.257 0.000 0.852 51 S HN 0.678 nan 8.310 nan 0.000 0.457 52 R N 1.161 121.937 120.500 0.460 0.000 2.193 52 R HA 0.156 4.496 4.340 0.000 0.000 0.213 52 R C 2.138 178.456 176.300 0.030 0.000 1.055 52 R CA 0.561 56.741 56.100 0.134 0.000 0.995 52 R CB -0.251 30.064 30.300 0.026 0.000 0.893 52 R HN 0.171 nan 8.270 nan 0.000 0.459 53 R N 0.790 121.338 120.500 0.081 0.000 2.148 53 R HA -0.137 4.203 4.340 0.000 0.000 0.230 53 R C 2.289 178.594 176.300 0.008 0.000 1.120 53 R CA 2.188 58.299 56.100 0.019 0.000 0.902 53 R CB -1.076 29.234 30.300 0.017 0.000 0.839 53 R HN 0.497 nan 8.270 nan 0.000 0.431 54 G N 0.754 109.574 108.800 0.034 0.000 2.615 54 G HA2 -0.193 3.767 3.960 0.000 0.000 0.213 54 G HA3 -0.193 3.767 3.960 0.000 0.000 0.213 54 G C 1.195 176.102 174.900 0.012 0.000 1.135 54 G CA 0.361 45.476 45.100 0.024 0.000 0.772 54 G HN 0.270 nan 8.290 nan 0.000 0.542 55 L N -0.625 120.593 121.223 -0.008 0.000 2.168 55 L HA 0.328 4.668 4.340 0.000 0.000 0.203 55 L C 2.401 179.217 176.870 -0.090 0.000 1.078 55 L CA 1.070 55.868 54.840 -0.068 0.000 0.780 55 L CB -0.282 41.649 42.059 -0.212 0.000 0.939 55 L HN 0.111 nan 8.230 nan 0.000 0.451 56 L N -0.089 121.082 121.223 -0.087 0.000 1.937 56 L HA -0.103 4.237 4.340 0.000 0.000 0.213 56 L C 2.714 179.561 176.870 -0.040 0.000 1.077 56 L CA 1.766 56.564 54.840 -0.069 0.000 0.758 56 L CB -1.262 40.758 42.059 -0.064 0.000 0.888 56 L HN 0.222 nan 8.230 nan 0.000 0.433 57 R N 0.245 120.728 120.500 -0.028 0.000 2.294 57 R HA -0.248 4.092 4.340 0.000 0.000 0.250 57 R C 2.057 178.351 176.300 -0.010 0.000 1.181 57 R CA 1.926 58.017 56.100 -0.016 0.000 1.016 57 R CB -0.495 29.799 30.300 -0.010 0.000 0.869 57 R HN 0.425 nan 8.270 nan 0.000 0.476 58 M N -0.035 119.557 119.600 -0.012 0.000 2.062 58 M HA -0.182 4.298 4.480 0.000 0.000 0.259 58 M C 2.283 178.581 176.300 -0.004 0.000 1.076 58 M CA 2.123 57.420 55.300 -0.005 0.000 1.122 58 M CB -0.168 32.431 32.600 -0.002 0.000 1.312 58 M HN -0.000 nan 8.290 nan 0.000 0.412 59 V N -2.050 117.857 119.914 -0.012 0.000 2.287 59 V HA -0.209 3.911 4.120 0.000 0.000 0.248 59 V C 2.132 178.225 176.094 -0.001 0.000 1.053 59 V CA 2.168 64.465 62.300 -0.006 0.000 1.027 59 V CB -1.776 30.038 31.823 -0.015 0.000 0.646 59 V HN 0.605 nan 8.190 nan 0.000 0.447 60 S N 1.379 117.075 115.700 -0.008 0.000 2.435 60 S HA -0.432 4.038 4.470 0.000 0.000 0.250 60 S C 2.053 176.656 174.600 0.005 0.000 1.065 60 S CA 3.042 61.240 58.200 -0.004 0.000 1.243 60 S CB -0.659 62.536 63.200 -0.009 0.000 1.158 60 S HN 0.994 nan 8.310 nan 0.000 0.430 61 Q N 0.689 120.491 119.800 0.003 0.000 2.436 61 Q HA 0.024 4.364 4.340 0.000 0.000 0.209 61 Q C 1.988 177.995 176.000 0.011 0.000 0.965 61 Q CA 1.071 56.877 55.803 0.005 0.000 0.910 61 Q CB -0.270 28.466 28.738 -0.002 0.000 0.980 61 Q HN 0.489 nan 8.270 nan 0.000 0.491 62 R N 0.580 121.088 120.500 0.014 0.000 2.105 62 R HA -0.099 4.241 4.340 0.000 0.000 0.239 62 R C 2.078 178.401 176.300 0.039 0.000 1.135 62 R CA 1.227 57.340 56.100 0.022 0.000 0.967 62 R CB 0.085 30.398 30.300 0.021 0.000 0.861 62 R HN 0.142 nan 8.270 nan 0.000 0.442 63 R N 0.665 121.189 120.500 0.040 0.000 2.093 63 R HA 0.001 4.341 4.340 0.000 0.000 0.224 63 R C 2.025 178.363 176.300 0.063 0.000 1.101 63 R CA 1.118 57.253 56.100 0.058 0.000 0.979 63 R CB -0.182 30.144 30.300 0.045 0.000 0.877 63 R HN 0.249 nan 8.270 nan 0.000 0.441 64 K N 0.349 120.777 120.400 0.047 0.000 2.160 64 K HA -0.100 4.220 4.320 0.000 0.000 0.206 64 K C 1.726 178.377 176.600 0.085 0.000 1.047 64 K CA 0.878 57.198 56.287 0.055 0.000 0.930 64 K CB 0.009 32.529 32.500 0.033 0.000 0.720 64 K HN 0.023 nan 8.250 nan 0.000 0.450 65 L N 0.441 121.702 121.223 0.064 0.000 2.446 65 L HA 0.015 4.355 4.340 0.000 0.000 0.219 65 L C 1.799 178.756 176.870 0.145 0.000 1.116 65 L CA 1.136 56.013 54.840 0.060 0.000 0.844 65 L CB -0.442 41.619 42.059 0.004 0.000 0.970 65 L HN 0.244 nan 8.230 nan 0.000 0.457 66 L N -1.124 120.194 121.223 0.158 0.000 2.168 66 L HA -0.089 4.251 4.340 0.000 0.000 0.203 66 L C 2.058 179.017 176.870 0.149 0.000 1.078 66 L CA 0.559 55.550 54.840 0.252 0.000 0.780 66 L CB -0.301 41.958 42.059 0.333 0.000 0.939 66 L HN 0.154 nan 8.230 nan 0.000 0.451 67 D N -0.135 120.319 120.400 0.089 0.000 2.106 67 D HA -0.273 4.367 4.640 0.000 0.000 0.191 67 D C 1.764 178.078 176.300 0.023 0.000 0.997 67 D CA 1.564 55.570 54.000 0.010 0.000 0.834 67 D CB -0.403 40.414 40.800 0.028 0.000 0.956 67 D HN 0.231 nan 8.370 nan 0.000 0.448 68 Y N 1.086 121.373 120.300 -0.023 0.000 1.979 68 Y HA -0.291 4.259 4.550 -0.000 0.000 0.262 68 Y C 2.280 178.170 175.900 -0.017 0.000 1.142 68 Y CA 1.413 59.503 58.100 -0.016 0.000 1.096 68 Y CB -0.571 37.890 38.460 0.002 0.000 0.958 68 Y HN -0.061 nan 8.280 nan 0.000 0.484 69 L N 1.371 122.851 121.223 0.428 0.000 2.082 69 L HA -0.353 3.987 4.340 0.000 0.000 0.223 69 L C 2.353 179.264 176.870 0.068 0.000 1.086 69 L CA 2.727 57.742 54.840 0.292 0.000 0.793 69 L CB -1.341 40.901 42.059 0.305 0.000 0.896 69 L HN 0.529 nan 8.230 nan 0.000 0.441 70 K N -0.818 119.535 120.400 -0.078 0.000 2.103 70 K HA -0.203 4.117 4.320 0.000 0.000 0.204 70 K C 2.241 178.705 176.600 -0.227 0.000 1.052 70 K CA 1.099 57.196 56.287 -0.316 0.000 0.945 70 K CB -0.036 31.985 32.500 -0.797 0.000 0.722 70 K HN 0.186 nan 8.250 nan 0.000 0.443 71 R N 0.750 121.123 120.500 -0.212 0.000 2.091 71 R HA -0.051 4.289 4.340 0.000 0.000 0.238 71 R C 0.331 176.503 176.300 -0.213 0.000 1.136 71 R CA 1.343 57.319 56.100 -0.207 0.000 0.959 71 R CB 0.211 30.380 30.300 -0.218 0.000 0.856 71 R HN -0.112 nan 8.270 nan 0.000 0.437 72 K N 1.717 121.954 120.400 -0.271 0.000 2.598 72 K HA 0.109 4.429 4.320 0.000 0.000 0.226 72 K C -1.372 175.168 176.600 -0.100 0.000 1.156 72 K CA -0.144 56.017 56.287 -0.210 0.000 1.122 72 K CB 0.538 32.852 32.500 -0.310 0.000 1.739 72 K HN 0.240 nan 8.250 nan 0.000 0.472 73 D N -0.401 119.956 120.400 -0.071 0.000 9.639 73 D HA -0.149 4.491 4.640 0.000 0.000 0.269 73 D C -0.050 176.256 176.300 0.010 0.000 2.691 73 D CA 0.044 54.032 54.000 -0.020 0.000 2.599 73 D CB -0.220 40.584 40.800 0.006 0.000 0.991 73 D HN 0.034 nan 8.370 nan 0.000 0.701 74 V N 3.612 123.537 119.914 0.019 0.000 2.795 74 V HA 0.179 4.299 4.120 0.000 0.000 0.243 74 V C 2.508 178.666 176.094 0.108 0.000 1.069 74 V CA 1.776 64.120 62.300 0.073 0.000 1.089 74 V CB -0.377 31.468 31.823 0.035 0.000 0.756 74 V HN 0.772 nan 8.190 nan 0.000 0.471 75 A N 0.384 123.237 122.820 0.055 0.000 1.903 75 A HA -0.308 4.012 4.320 0.000 0.000 0.219 75 A C 2.312 179.918 177.584 0.037 0.000 1.191 75 A CA 2.319 54.379 52.037 0.038 0.000 0.638 75 A CB -0.555 18.457 19.000 0.021 0.000 0.823 75 A HN 0.487 nan 8.150 nan 0.000 0.451 76 R N -2.604 117.925 120.500 0.047 0.000 2.075 76 R HA -0.119 4.221 4.340 0.000 0.000 0.232 76 R C 2.188 178.512 176.300 0.039 0.000 1.126 76 R CA 1.533 57.651 56.100 0.031 0.000 0.963 76 R CB -0.572 29.755 30.300 0.044 0.000 0.858 76 R HN 0.713 nan 8.270 nan 0.000 0.435 77 Y N 1.901 122.184 120.300 -0.029 0.000 2.053 77 Y HA -0.259 4.291 4.550 0.000 0.000 0.277 77 Y C 2.312 178.187 175.900 -0.041 0.000 1.159 77 Y CA 2.163 60.245 58.100 -0.029 0.000 1.125 77 Y CB -0.499 37.951 38.460 -0.017 0.000 0.969 77 Y HN 0.072 nan 8.280 nan 0.000 0.492 78 T N -1.372 113.173 114.554 -0.014 0.000 3.317 78 T HA 0.154 4.504 4.350 0.000 0.000 0.250 78 T C 1.488 176.127 174.700 -0.102 0.000 1.106 78 T CA 0.006 62.047 62.100 -0.099 0.000 0.986 78 T CB -0.163 68.721 68.868 0.028 0.000 1.010 78 T HN 0.294 nan 8.240 nan 0.000 0.560 79 R N -0.659 119.770 120.500 -0.119 0.000 2.287 79 R HA 0.406 4.746 4.340 0.000 0.000 0.197 79 R C 1.917 178.098 176.300 -0.197 0.000 0.900 79 R CA 0.059 56.087 56.100 -0.120 0.000 1.052 79 R CB -0.184 30.066 30.300 -0.084 0.000 1.117 79 R HN 0.396 nan 8.270 nan 0.000 0.568 80 L N 1.495 122.568 121.223 -0.251 0.000 2.095 80 L HA 0.011 4.351 4.340 0.000 0.000 0.204 80 L C 2.205 178.897 176.870 -0.296 0.000 1.080 80 L CA 1.190 55.829 54.840 -0.335 0.000 0.759 80 L CB 0.008 41.889 42.059 -0.296 0.000 0.914 80 L HN 0.065 nan 8.230 nan 0.000 0.439 81 I N -3.417 116.968 120.570 -0.309 0.000 2.716 81 I HA -0.097 4.073 4.170 0.000 0.000 0.259 81 I C 2.253 178.273 176.117 -0.162 0.000 1.172 81 I CA 0.904 62.055 61.300 -0.248 0.000 1.478 81 I CB -0.708 37.094 38.000 -0.331 0.000 1.104 81 I HN 0.194 nan 8.210 nan 0.000 0.439 82 E N 2.479 122.588 120.200 -0.152 0.000 2.147 82 E HA -0.259 4.091 4.350 0.000 0.000 0.199 82 E C 2.167 178.726 176.600 -0.069 0.000 1.005 82 E CA 2.044 58.389 56.400 -0.092 0.000 0.810 82 E CB -0.084 29.569 29.700 -0.078 0.000 0.736 82 E HN 0.576 nan 8.360 nan 0.000 0.460 83 R N -0.914 119.534 120.500 -0.086 0.000 2.087 83 R HA 0.160 4.500 4.340 0.000 0.000 0.216 83 R C 2.432 178.721 176.300 -0.019 0.000 1.114 83 R CA 0.800 56.876 56.100 -0.040 0.000 1.002 83 R CB -0.406 29.871 30.300 -0.039 0.000 0.903 83 R HN 0.109 nan 8.270 nan 0.000 0.445 84 L N 0.535 121.724 121.223 -0.056 0.000 2.353 84 L HA 0.040 4.380 4.340 0.000 0.000 0.220 84 L C 1.427 178.285 176.870 -0.020 0.000 1.133 84 L CA 1.736 56.565 54.840 -0.018 0.000 0.798 84 L CB -0.418 41.612 42.059 -0.048 0.000 0.922 84 L HN 0.624 nan 8.230 nan 0.000 0.445 85 G N -1.878 106.897 108.800 -0.042 0.000 2.189 85 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 85 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 85 G C 0.529 175.409 174.900 -0.032 0.000 0.975 85 G CA 0.646 45.728 45.100 -0.030 0.000 0.644 85 G HN 0.230 nan 8.290 nan 0.000 0.537 86 L N -1.194 120.002 121.223 -0.045 0.000 2.615 86 L HA 0.642 4.982 4.340 0.000 0.000 0.155 86 L C 1.931 178.779 176.870 -0.038 0.000 1.194 86 L CA 0.851 55.671 54.840 -0.033 0.000 1.826 86 L CB -0.410 41.629 42.059 -0.033 0.000 2.324 86 L HN 0.389 nan 8.230 nan 0.000 0.520 87 R N 0.106 120.592 120.500 -0.023 0.000 3.416 87 R HA -0.219 4.121 4.340 0.000 0.000 0.263 87 R C -0.668 175.638 176.300 0.009 0.000 1.053 87 R CA 0.644 56.747 56.100 0.005 0.000 0.705 87 R CB -0.998 29.295 30.300 -0.012 0.000 1.124 87 R HN 0.540 nan 8.270 nan 0.000 0.444 88 R N 0.000 120.505 120.500 0.008 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.104 56.100 0.007 0.000 0.921 88 R CB 0.000 30.307 30.300 0.011 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535