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 2fvh_1_B DATA FIRST_RESID 2 DATA SEQUENCE RLTPHEQERL LLSYAAELAR RRRARGLRLN HPEAIAVIAD HILEGARDGR DATA SEQUENCE TVAELMASGR EVLGRDDVME GVPEMLAEVQ VEATFPDGTK LVTVHQPIA 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 0.000 176.313 176.300 0.022 0.000 0.893 2 R CA 0.000 56.110 56.100 0.017 0.000 0.921 2 R CB 0.000 30.311 30.300 0.019 0.000 0.687 3 L N 2.729 123.962 121.223 0.016 0.000 2.436 3 L HA 0.252 4.592 4.340 0.000 0.000 0.244 3 L C 1.313 178.194 176.870 0.018 0.000 1.396 3 L CA 0.794 55.643 54.840 0.016 0.000 1.217 3 L CB 0.002 42.065 42.059 0.006 0.000 1.420 3 L HN 0.866 nan 8.230 nan 0.000 0.434 4 T N 1.250 115.827 114.554 0.038 0.000 2.900 4 T HA 0.115 4.465 4.350 0.000 0.000 0.307 4 T C -1.191 173.511 174.700 0.002 0.000 1.065 4 T CA -1.196 60.931 62.100 0.045 0.000 1.105 4 T CB 1.041 69.989 68.868 0.133 0.000 0.979 4 T HN 0.268 nan 8.240 nan 0.000 0.544 5 P HA -0.184 nan 4.420 nan 0.000 0.218 5 P C 1.250 178.459 177.300 -0.152 0.000 1.152 5 P CA 1.483 64.499 63.100 -0.140 0.000 0.857 5 P CB -0.051 31.511 31.700 -0.231 0.000 0.787 6 H N -1.066 118.007 119.070 0.005 0.000 2.389 6 H HA -0.044 4.512 4.556 0.000 0.000 0.299 6 H C 1.804 177.134 175.328 0.004 0.000 1.081 6 H CA 1.026 57.078 56.048 0.006 0.000 1.345 6 H CB -0.258 29.508 29.762 0.006 0.000 1.393 6 H HN 0.250 nan 8.280 nan 0.000 0.520 7 E N 1.217 121.487 120.200 0.116 0.000 2.076 7 E HA -0.095 4.255 4.350 0.000 0.000 0.190 7 E C 2.263 178.885 176.600 0.037 0.000 0.979 7 E CA 0.376 56.815 56.400 0.065 0.000 0.807 7 E CB -0.108 29.621 29.700 0.048 0.000 0.761 7 E HN 0.587 nan 8.360 nan 0.000 0.454 8 Q N 0.681 120.494 119.800 0.022 0.000 2.077 8 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 8 Q C 2.176 178.186 176.000 0.017 0.000 0.989 8 Q CA 1.643 57.452 55.803 0.010 0.000 0.853 8 Q CB -0.181 28.554 28.738 -0.005 0.000 0.907 8 Q HN 0.293 nan 8.270 nan 0.000 0.418 9 E N 0.762 120.971 120.200 0.015 0.000 2.110 9 E HA -0.212 4.138 4.350 0.000 0.000 0.193 9 E C 2.059 178.680 176.600 0.034 0.000 0.988 9 E CA 0.875 57.287 56.400 0.020 0.000 0.804 9 E CB 0.062 29.770 29.700 0.013 0.000 0.745 9 E HN 0.154 nan 8.360 nan 0.000 0.458 10 R N 0.044 120.569 120.500 0.041 0.000 2.081 10 R HA -0.119 4.221 4.340 0.000 0.000 0.235 10 R C 2.325 178.644 176.300 0.031 0.000 1.131 10 R CA 1.318 57.438 56.100 0.033 0.000 0.960 10 R CB -0.186 30.132 30.300 0.031 0.000 0.856 10 R HN 0.234 nan 8.270 nan 0.000 0.436 11 L N 0.476 121.720 121.223 0.034 0.000 2.093 11 L HA -0.159 4.181 4.340 0.000 0.000 0.208 11 L C 2.340 179.255 176.870 0.074 0.000 1.085 11 L CA 0.942 55.809 54.840 0.044 0.000 0.755 11 L CB -0.301 41.776 42.059 0.031 0.000 0.904 11 L HN 0.255 nan 8.230 nan 0.000 0.435 12 L N -0.903 120.359 121.223 0.064 0.000 2.046 12 L HA -0.240 4.100 4.340 0.000 0.000 0.208 12 L C 2.515 179.435 176.870 0.083 0.000 1.077 12 L CA 0.815 55.709 54.840 0.089 0.000 0.747 12 L CB -0.484 41.610 42.059 0.060 0.000 0.896 12 L HN 0.222 nan 8.230 nan 0.000 0.432 13 L N -0.835 120.416 121.223 0.047 0.000 2.083 13 L HA -0.195 4.145 4.340 0.000 0.000 0.209 13 L C 2.726 179.603 176.870 0.011 0.000 1.083 13 L CA 1.729 56.582 54.840 0.021 0.000 0.752 13 L CB -0.510 41.557 42.059 0.014 0.000 0.899 13 L HN 0.185 nan 8.230 nan 0.000 0.433 14 S N -1.845 113.874 115.700 0.032 0.000 2.345 14 S HA -0.263 4.207 4.470 0.000 0.000 0.220 14 S C 2.102 176.724 174.600 0.036 0.000 1.031 14 S CA 1.304 59.521 58.200 0.028 0.000 0.996 14 S CB -0.591 62.634 63.200 0.042 0.000 0.882 14 S HN 0.606 nan 8.310 nan 0.000 0.445 15 Y N 2.186 122.482 120.300 -0.007 0.000 2.224 15 Y HA 0.038 4.588 4.550 -0.000 0.000 0.289 15 Y C 2.343 178.240 175.900 -0.005 0.000 1.146 15 Y CA 1.040 59.137 58.100 -0.006 0.000 1.182 15 Y CB -0.966 37.491 38.460 -0.005 0.000 0.983 15 Y HN 0.301 nan 8.280 nan 0.000 0.524 16 A N 0.512 123.227 122.820 -0.175 0.000 1.908 16 A HA -0.141 4.180 4.320 0.000 0.000 0.218 16 A C 2.457 179.904 177.584 -0.229 0.000 1.181 16 A CA 1.986 53.894 52.037 -0.215 0.000 0.627 16 A CB -1.475 17.488 19.000 -0.061 0.000 0.818 16 A HN 0.590 nan 8.150 nan 0.000 0.445 17 A N -0.439 122.287 122.820 -0.155 0.000 1.933 17 A HA -0.181 4.139 4.320 0.000 0.000 0.218 17 A C 2.037 179.526 177.584 -0.159 0.000 1.175 17 A CA 1.783 53.748 52.037 -0.121 0.000 0.628 17 A CB -0.517 18.444 19.000 -0.066 0.000 0.814 17 A HN 0.691 nan 8.150 nan 0.000 0.444 18 E N -0.592 119.475 120.200 -0.222 0.000 2.077 18 E HA -0.198 4.152 4.350 0.000 0.000 0.193 18 E C 1.889 178.324 176.600 -0.275 0.000 0.989 18 E CA 1.361 57.636 56.400 -0.207 0.000 0.800 18 E CB -0.177 29.426 29.700 -0.163 0.000 0.746 18 E HN 0.454 nan 8.360 nan 0.000 0.452 19 L N 0.774 121.708 121.223 -0.482 0.000 2.056 19 L HA -0.015 4.325 4.340 0.000 0.000 0.207 19 L C 2.229 178.989 176.870 -0.184 0.000 1.078 19 L CA 2.103 56.725 54.840 -0.364 0.000 0.749 19 L CB -0.716 41.060 42.059 -0.471 0.000 0.901 19 L HN 0.155 nan 8.230 nan 0.000 0.433 20 A N -0.343 122.378 122.820 -0.165 0.000 1.902 20 A HA -0.194 4.126 4.320 0.000 0.000 0.217 20 A C 2.407 179.945 177.584 -0.077 0.000 1.181 20 A CA 1.614 53.591 52.037 -0.100 0.000 0.623 20 A CB -0.525 18.422 19.000 -0.089 0.000 0.818 20 A HN 0.498 nan 8.150 nan 0.000 0.443 21 R N -0.871 119.579 120.500 -0.083 0.000 2.081 21 R HA -0.148 4.192 4.340 0.000 0.000 0.235 21 R C 2.514 178.786 176.300 -0.046 0.000 1.131 21 R CA 1.553 57.620 56.100 -0.056 0.000 0.960 21 R CB -0.355 29.916 30.300 -0.048 0.000 0.856 21 R HN 0.638 nan 8.270 nan 0.000 0.436 22 R N 1.242 121.709 120.500 -0.055 0.000 2.081 22 R HA -0.136 4.204 4.340 0.000 0.000 0.235 22 R C 2.111 178.393 176.300 -0.029 0.000 1.131 22 R CA 1.516 57.594 56.100 -0.036 0.000 0.960 22 R CB -0.042 30.236 30.300 -0.036 0.000 0.856 22 R HN 0.126 nan 8.270 nan 0.000 0.436 23 R N -0.229 120.249 120.500 -0.037 0.000 2.073 23 R HA -0.119 4.221 4.340 0.000 0.000 0.234 23 R C 2.485 178.772 176.300 -0.022 0.000 1.134 23 R CA 1.708 57.791 56.100 -0.027 0.000 0.952 23 R CB -0.322 29.959 30.300 -0.031 0.000 0.850 23 R HN 0.085 nan 8.270 nan 0.000 0.433 24 R N 1.052 121.536 120.500 -0.026 0.000 2.081 24 R HA -0.067 4.273 4.340 0.000 0.000 0.235 24 R C 1.892 178.182 176.300 -0.017 0.000 1.131 24 R CA 1.825 57.912 56.100 -0.021 0.000 0.960 24 R CB -0.565 29.719 30.300 -0.026 0.000 0.856 24 R HN 0.252 nan 8.270 nan 0.000 0.436 25 A N 0.926 123.736 122.820 -0.017 0.000 2.121 25 A HA -0.120 4.200 4.320 0.000 0.000 0.218 25 A C 1.787 179.366 177.584 -0.008 0.000 1.154 25 A CA 1.379 53.408 52.037 -0.012 0.000 0.679 25 A CB -0.508 18.485 19.000 -0.011 0.000 0.795 25 A HN 0.551 nan 8.150 nan 0.000 0.458 26 R N -2.064 118.431 120.500 -0.009 0.000 2.362 26 R HA 0.393 4.733 4.340 0.000 0.000 0.227 26 R C 0.975 177.272 176.300 -0.005 0.000 0.905 26 R CA 0.803 56.900 56.100 -0.005 0.000 1.067 26 R CB -0.197 30.101 30.300 -0.004 0.000 1.078 26 R HN 0.596 nan 8.270 nan 0.000 0.516 27 G N 0.986 109.782 108.800 -0.007 0.000 2.192 27 G HA2 -0.167 3.793 3.960 0.000 0.000 0.193 27 G HA3 -0.167 3.793 3.960 0.000 0.000 0.193 27 G C -0.093 174.803 174.900 -0.006 0.000 0.999 27 G CA -0.357 44.739 45.100 -0.006 0.000 0.659 27 G HN 0.119 nan 8.290 nan 0.000 0.503 28 L N 1.056 122.274 121.223 -0.008 0.000 2.417 28 L HA 0.496 4.836 4.340 0.000 0.000 0.268 28 L C 1.187 178.052 176.870 -0.009 0.000 1.158 28 L CA -0.639 54.197 54.840 -0.007 0.000 0.819 28 L CB 0.577 42.630 42.059 -0.008 0.000 1.112 28 L HN 0.095 nan 8.230 nan 0.000 0.458 29 R N 2.716 123.212 120.500 -0.006 0.000 2.390 29 R HA 0.421 4.761 4.340 0.000 0.000 0.291 29 R C -0.682 175.614 176.300 -0.006 0.000 1.070 29 R CA -0.567 55.529 56.100 -0.006 0.000 1.014 29 R CB 0.647 30.946 30.300 -0.002 0.000 1.007 29 R HN 0.461 nan 8.270 nan 0.000 0.466 30 L N 3.238 124.455 121.223 -0.010 0.000 2.417 30 L HA 0.120 4.460 4.340 0.000 0.000 0.268 30 L C 0.681 177.552 176.870 0.002 0.000 1.158 30 L CA -0.579 54.254 54.840 -0.012 0.000 0.819 30 L CB 0.340 42.384 42.059 -0.025 0.000 1.112 30 L HN 0.738 nan 8.230 nan 0.000 0.458 31 N N -0.402 118.303 118.700 0.009 0.000 2.418 31 N HA -0.008 4.732 4.740 0.000 0.000 0.283 31 N C 0.708 176.251 175.510 0.056 0.000 1.267 31 N CA -0.243 52.830 53.050 0.038 0.000 0.975 31 N CB 0.160 38.671 38.487 0.040 0.000 1.167 31 N HN 0.557 nan 8.380 nan 0.000 0.581 32 H N -0.689 118.377 119.070 -0.008 0.000 2.293 32 H HA 0.041 4.597 4.556 0.000 0.000 0.300 32 H C -1.039 174.284 175.328 -0.008 0.000 1.082 32 H CA 2.140 58.184 56.048 -0.007 0.000 1.308 32 H CB -0.823 28.937 29.762 -0.004 0.000 1.375 32 H HN 0.553 nan 8.280 nan 0.000 0.495 33 P HA -0.118 nan 4.420 nan 0.000 0.217 33 P C 0.959 178.219 177.300 -0.066 0.000 1.150 33 P CA 1.613 64.698 63.100 -0.025 0.000 0.832 33 P CB 0.094 31.818 31.700 0.040 0.000 0.787 34 E N 0.272 120.445 120.200 -0.045 0.000 2.085 34 E HA -0.144 4.206 4.350 0.000 0.000 0.194 34 E C 2.278 178.832 176.600 -0.078 0.000 0.994 34 E CA 1.391 57.757 56.400 -0.057 0.000 0.801 34 E CB -0.580 29.096 29.700 -0.041 0.000 0.743 34 E HN 0.178 nan 8.360 nan 0.000 0.453 35 A N 1.124 123.888 122.820 -0.095 0.000 1.902 35 A HA -0.178 4.143 4.320 0.000 0.000 0.217 35 A C 2.193 179.700 177.584 -0.129 0.000 1.181 35 A CA 1.101 53.074 52.037 -0.105 0.000 0.623 35 A CB -0.634 18.302 19.000 -0.107 0.000 0.818 35 A HN 0.146 nan 8.150 nan 0.000 0.443 36 I N -0.108 120.346 120.570 -0.194 0.000 2.151 36 I HA -0.351 3.819 4.170 0.000 0.000 0.243 36 I C 3.007 179.070 176.117 -0.091 0.000 1.080 36 I CA 1.279 62.480 61.300 -0.165 0.000 1.339 36 I CB -0.467 37.409 38.000 -0.206 0.000 1.039 36 I HN 0.375 nan 8.210 nan 0.000 0.409 37 A N 0.367 123.139 122.820 -0.080 0.000 1.908 37 A HA -0.170 4.150 4.320 0.000 0.000 0.218 37 A C 2.437 179.994 177.584 -0.046 0.000 1.181 37 A CA 1.977 53.981 52.037 -0.055 0.000 0.627 37 A CB -1.013 17.951 19.000 -0.061 0.000 0.818 37 A HN 0.266 nan 8.150 nan 0.000 0.445 38 V N -0.049 119.834 119.914 -0.052 0.000 2.358 38 V HA -0.241 3.879 4.120 0.000 0.000 0.246 38 V C 2.400 178.489 176.094 -0.008 0.000 1.047 38 V CA 1.999 64.278 62.300 -0.035 0.000 1.035 38 V CB -0.596 31.200 31.823 -0.046 0.000 0.658 38 V HN 0.570 nan 8.190 nan 0.000 0.452 39 I N 0.280 120.835 120.570 -0.025 0.000 2.286 39 I HA -0.163 4.007 4.170 0.000 0.000 0.245 39 I C 2.667 178.809 176.117 0.041 0.000 1.104 39 I CA 1.304 62.602 61.300 -0.004 0.000 1.397 39 I CB -0.596 37.380 38.000 -0.040 0.000 1.072 39 I HN 0.257 nan 8.210 nan 0.000 0.417 40 A N 0.372 123.195 122.820 0.006 0.000 1.908 40 A HA -0.320 4.000 4.320 0.000 0.000 0.218 40 A C 1.979 179.571 177.584 0.014 0.000 1.181 40 A CA 2.488 54.530 52.037 0.009 0.000 0.627 40 A CB -0.787 18.207 19.000 -0.009 0.000 0.818 40 A HN 0.433 nan 8.150 nan 0.000 0.445 41 D N -1.917 118.491 120.400 0.013 0.000 2.178 41 D HA -0.178 4.462 4.640 0.000 0.000 0.202 41 D C 1.849 178.160 176.300 0.018 0.000 0.974 41 D CA 1.267 55.269 54.000 0.004 0.000 0.841 41 D CB -0.268 40.529 40.800 -0.004 0.000 0.953 41 D HN 0.647 nan 8.370 nan 0.000 0.478 42 H N 0.203 119.252 119.070 -0.036 0.000 2.353 42 H HA -0.099 4.457 4.556 0.000 0.000 0.300 42 H C 2.117 177.427 175.328 -0.031 0.000 1.090 42 H CA 1.309 57.339 56.048 -0.029 0.000 1.327 42 H CB -0.094 29.655 29.762 -0.022 0.000 1.383 42 H HN 0.239 nan 8.280 nan 0.000 0.508 43 I N 0.525 121.100 120.570 0.009 0.000 2.202 43 I HA -0.281 3.889 4.170 0.000 0.000 0.242 43 I C 2.772 178.805 176.117 -0.141 0.000 1.091 43 I CA 0.707 61.980 61.300 -0.044 0.000 1.368 43 I CB -0.258 37.768 38.000 0.043 0.000 1.058 43 I HN 0.189 nan 8.210 nan 0.000 0.410 44 L N 0.246 121.402 121.223 -0.111 0.000 2.012 44 L HA -0.213 4.127 4.340 0.000 0.000 0.210 44 L C 2.709 179.464 176.870 -0.191 0.000 1.073 44 L CA 1.314 56.067 54.840 -0.146 0.000 0.748 44 L CB -0.536 41.472 42.059 -0.085 0.000 0.891 44 L HN 0.235 nan 8.230 nan 0.000 0.431 45 E N -0.014 120.090 120.200 -0.160 0.000 2.107 45 E HA -0.117 4.233 4.350 0.000 0.000 0.191 45 E C 2.173 178.651 176.600 -0.204 0.000 0.982 45 E CA 1.169 57.475 56.400 -0.156 0.000 0.809 45 E CB -0.518 29.115 29.700 -0.111 0.000 0.756 45 E HN 0.488 nan 8.360 nan 0.000 0.459 46 G N 1.375 110.009 108.800 -0.277 0.000 2.440 46 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 46 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 46 G C 1.755 176.513 174.900 -0.235 0.000 1.154 46 G CA 1.454 46.393 45.100 -0.268 0.000 0.767 46 G HN 0.401 nan 8.290 nan 0.000 0.552 47 A N 0.818 123.403 122.820 -0.392 0.000 1.902 47 A HA -0.053 4.267 4.320 0.000 0.000 0.217 47 A C 2.332 179.625 177.584 -0.485 0.000 1.181 47 A CA 2.197 53.756 52.037 -0.797 0.000 0.623 47 A CB -0.418 17.699 19.000 -1.472 0.000 0.818 47 A HN 0.339 nan 8.150 nan 0.000 0.443 48 R N 0.586 120.893 120.500 -0.323 0.000 2.096 48 R HA -0.122 4.218 4.340 0.000 0.000 0.235 48 R C 1.028 177.254 176.300 -0.124 0.000 1.127 48 R CA 1.967 57.952 56.100 -0.191 0.000 0.968 48 R CB -0.626 29.588 30.300 -0.143 0.000 0.861 48 R HN 0.481 nan 8.270 nan 0.000 0.440 49 D N -1.007 119.323 120.400 -0.118 0.000 2.312 49 D HA 0.045 4.685 4.640 0.000 0.000 0.211 49 D C 0.970 177.249 176.300 -0.035 0.000 0.964 49 D CA 1.446 55.405 54.000 -0.068 0.000 0.877 49 D CB 0.074 40.834 40.800 -0.066 0.000 0.924 49 D HN 0.516 nan 8.370 nan 0.000 0.515 50 G N 0.639 109.422 108.800 -0.030 0.000 2.144 50 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 50 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 50 G C 0.343 175.301 174.900 0.096 0.000 0.988 50 G CA -0.441 44.687 45.100 0.046 0.000 0.659 50 G HN 0.102 nan 8.290 nan 0.000 0.522 51 R N 1.006 121.552 120.500 0.076 0.000 2.784 51 R HA 0.405 4.745 4.340 0.000 0.000 0.266 51 R C 1.213 177.667 176.300 0.257 0.000 1.044 51 R CA 0.798 56.966 56.100 0.114 0.000 1.151 51 R CB -0.179 30.159 30.300 0.063 0.000 1.037 51 R HN 0.638 nan 8.270 nan 0.000 0.478 52 T N -3.254 111.400 114.554 0.167 0.000 2.902 52 T HA 0.184 4.534 4.350 0.000 0.000 0.280 52 T C 1.622 176.364 174.700 0.071 0.000 0.992 52 T CA -0.952 61.197 62.100 0.082 0.000 1.015 52 T CB 1.040 69.908 68.868 0.000 0.000 1.044 52 T HN 0.150 nan 8.240 nan 0.000 0.520 53 V N 1.581 121.382 119.914 -0.189 0.000 2.324 53 V HA -0.171 3.950 4.120 0.000 0.000 0.250 53 V C 3.086 179.181 176.094 0.001 0.000 1.060 53 V CA 2.461 64.688 62.300 -0.122 0.000 1.042 53 V CB -1.631 30.031 31.823 -0.267 0.000 0.650 53 V HN 1.076 nan 8.190 nan 0.000 0.450 54 A N -0.646 122.165 122.820 -0.015 0.000 1.898 54 A HA -0.219 4.101 4.320 0.000 0.000 0.216 54 A C 2.181 179.791 177.584 0.043 0.000 1.181 54 A CA 1.717 53.763 52.037 0.014 0.000 0.620 54 A CB -0.441 18.559 19.000 0.000 0.000 0.819 54 A HN 0.621 nan 8.150 nan 0.000 0.442 55 E N -0.121 120.110 120.200 0.053 0.000 2.058 55 E HA -0.172 4.178 4.350 0.000 0.000 0.194 55 E C 1.917 178.579 176.600 0.103 0.000 0.997 55 E CA 1.314 57.757 56.400 0.071 0.000 0.801 55 E CB -0.307 29.436 29.700 0.072 0.000 0.746 55 E HN 0.638 nan 8.360 nan 0.000 0.450 56 L N 0.108 121.405 121.223 0.123 0.000 2.156 56 L HA -0.127 4.213 4.340 0.000 0.000 0.208 56 L C 2.532 179.489 176.870 0.145 0.000 1.095 56 L CA 0.702 55.637 54.840 0.158 0.000 0.770 56 L CB -0.269 41.892 42.059 0.170 0.000 0.914 56 L HN 0.197 nan 8.230 nan 0.000 0.439 57 M N -0.549 119.114 119.600 0.105 0.000 2.159 57 M HA -0.189 4.291 4.480 0.000 0.000 0.263 57 M C 2.411 178.761 176.300 0.084 0.000 1.063 57 M CA 1.925 57.277 55.300 0.088 0.000 1.110 57 M CB -0.354 32.297 32.600 0.084 0.000 1.374 57 M HN 0.339 nan 8.290 nan 0.000 0.411 58 A N -0.225 122.642 122.820 0.079 0.000 1.878 58 A HA -0.089 4.232 4.320 0.000 0.000 0.213 58 A C 2.237 179.855 177.584 0.057 0.000 1.192 58 A CA 1.548 53.622 52.037 0.061 0.000 0.619 58 A CB -0.765 18.265 19.000 0.051 0.000 0.837 58 A HN 0.527 nan 8.150 nan 0.000 0.446 59 S N -0.304 115.455 115.700 0.099 0.000 2.428 59 S HA 0.043 4.514 4.470 0.000 0.000 0.230 59 S C 1.950 176.520 174.600 -0.050 0.000 1.014 59 S CA 1.150 59.407 58.200 0.095 0.000 0.957 59 S CB -0.958 62.393 63.200 0.250 0.000 0.784 59 S HN 0.652 nan 8.310 nan 0.000 0.499 60 G N 1.667 110.494 108.800 0.044 0.000 2.498 60 G HA2 -0.117 3.844 3.960 0.000 0.000 0.219 60 G HA3 -0.117 3.844 3.960 0.000 0.000 0.219 60 G C 1.610 176.450 174.900 -0.100 0.000 1.119 60 G CA 0.169 45.229 45.100 -0.067 0.000 0.766 60 G HN 0.562 nan 8.290 nan 0.000 0.552 61 R N 0.066 120.537 120.500 -0.049 0.000 2.313 61 R HA 0.109 4.449 4.340 0.000 0.000 0.199 61 R C 1.119 177.384 176.300 -0.059 0.000 0.958 61 R CA 0.457 56.536 56.100 -0.035 0.000 1.047 61 R CB 0.237 30.539 30.300 0.004 0.000 0.955 61 R HN 0.429 nan 8.270 nan 0.000 0.481 62 E N -0.022 120.118 120.200 -0.100 0.000 2.548 62 E HA 0.053 4.403 4.350 0.000 0.000 0.206 62 E C 0.972 177.494 176.600 -0.129 0.000 1.005 62 E CA -0.081 56.265 56.400 -0.090 0.000 0.951 62 E CB 0.948 30.612 29.700 -0.061 0.000 1.035 62 E HN 0.024 nan 8.360 nan 0.000 0.470 63 V N 0.673 120.473 119.914 -0.189 0.000 2.426 63 V HA 0.027 4.147 4.120 0.000 0.000 0.242 63 V C 0.880 176.908 176.094 -0.109 0.000 1.036 63 V CA 1.028 63.206 62.300 -0.202 0.000 1.044 63 V CB 0.129 31.770 31.823 -0.302 0.000 0.688 63 V HN 0.176 nan 8.190 nan 0.000 0.462 64 L N -0.566 120.603 121.223 -0.088 0.000 2.386 64 L HA 0.777 5.117 4.340 0.000 0.000 0.271 64 L C 0.154 176.999 176.870 -0.043 0.000 0.993 64 L CA -0.222 54.583 54.840 -0.057 0.000 0.819 64 L CB 1.820 43.847 42.059 -0.054 0.000 1.294 64 L HN 0.208 nan 8.230 nan 0.000 0.414 65 G N 0.690 109.472 108.800 -0.031 0.000 2.667 65 G HA2 0.439 4.399 3.960 0.000 0.000 0.310 65 G HA3 0.439 4.399 3.960 0.000 0.000 0.310 65 G C 0.408 175.300 174.900 -0.014 0.000 1.259 65 G CA -0.606 44.482 45.100 -0.021 0.000 1.019 65 G HN 0.654 nan 8.290 nan 0.000 0.496 66 R N -0.616 119.879 120.500 -0.008 0.000 2.105 66 R HA -0.093 4.247 4.340 0.000 0.000 0.239 66 R C 1.411 177.709 176.300 -0.004 0.000 1.135 66 R CA 1.626 57.724 56.100 -0.003 0.000 0.967 66 R CB -0.072 30.228 30.300 -0.000 0.000 0.861 66 R HN 0.429 nan 8.270 nan 0.000 0.442 67 D N 0.346 120.742 120.400 -0.006 0.000 2.310 67 D HA -0.093 4.547 4.640 0.000 0.000 0.212 67 D C 0.960 177.256 176.300 -0.008 0.000 0.965 67 D CA 0.988 54.984 54.000 -0.006 0.000 0.879 67 D CB -0.088 40.708 40.800 -0.007 0.000 0.921 67 D HN 0.186 nan 8.370 nan 0.000 0.510 68 D N -0.225 120.168 120.400 -0.011 0.000 2.354 68 D HA 0.006 4.647 4.640 0.000 0.000 0.209 68 D C 0.750 177.043 176.300 -0.012 0.000 1.015 68 D CA 0.283 54.275 54.000 -0.014 0.000 0.867 68 D CB 0.946 41.733 40.800 -0.022 0.000 0.933 68 D HN 0.156 nan 8.370 nan 0.000 0.520 69 V N -2.475 117.435 119.914 -0.007 0.000 3.001 69 V HA 0.493 4.613 4.120 0.000 0.000 0.314 69 V C 0.167 176.265 176.094 0.006 0.000 1.099 69 V CA -1.221 61.078 62.300 -0.001 0.000 0.989 69 V CB 2.190 34.013 31.823 0.001 0.000 1.040 69 V HN -0.225 nan 8.190 nan 0.000 0.434 70 M N 1.293 120.900 119.600 0.012 0.000 2.240 70 M HA 0.252 4.732 4.480 0.000 0.000 0.317 70 M C 0.565 176.874 176.300 0.016 0.000 1.087 70 M CA 0.306 55.614 55.300 0.013 0.000 1.176 70 M CB 0.073 32.683 32.600 0.017 0.000 1.439 70 M HN 0.793 nan 8.290 nan 0.000 0.452 71 E N 0.454 120.661 120.200 0.011 0.000 2.502 71 E HA -0.008 4.342 4.350 0.000 0.000 0.261 71 E C 0.936 177.544 176.600 0.014 0.000 0.974 71 E CA 1.168 57.575 56.400 0.010 0.000 0.936 71 E CB 0.301 30.005 29.700 0.006 0.000 0.926 71 E HN 0.885 nan 8.360 nan 0.000 0.459 72 G N 2.072 110.880 108.800 0.014 0.000 2.284 72 G HA2 -0.340 3.620 3.960 0.000 0.000 0.247 72 G HA3 -0.340 3.620 3.960 0.000 0.000 0.247 72 G C 1.020 175.939 174.900 0.031 0.000 1.012 72 G CA 0.309 45.418 45.100 0.015 0.000 0.618 72 G HN 0.460 nan 8.290 nan 0.000 0.521 73 V N 2.095 122.037 119.914 0.047 0.000 2.295 73 V HA -0.099 4.022 4.120 0.000 0.000 0.246 73 V C 0.684 176.829 176.094 0.085 0.000 1.049 73 V CA 2.769 65.123 62.300 0.090 0.000 1.024 73 V CB -1.092 30.779 31.823 0.080 0.000 0.648 73 V HN 0.423 nan 8.190 nan 0.000 0.447 74 P HA -0.114 nan 4.420 nan 0.000 0.218 74 P C 1.380 178.707 177.300 0.046 0.000 1.149 74 P CA 1.170 64.293 63.100 0.039 0.000 0.817 74 P CB 0.043 31.756 31.700 0.022 0.000 0.785 75 E N -1.181 119.042 120.200 0.039 0.000 2.152 75 E HA -0.045 4.305 4.350 0.000 0.000 0.192 75 E C 1.936 178.559 176.600 0.039 0.000 0.983 75 E CA 1.156 57.575 56.400 0.032 0.000 0.818 75 E CB -0.740 28.971 29.700 0.018 0.000 0.758 75 E HN 0.266 nan 8.360 nan 0.000 0.467 76 M N -0.318 119.312 119.600 0.050 0.000 2.419 76 M HA 0.016 4.497 4.480 0.000 0.000 0.264 76 M C 0.251 176.646 176.300 0.158 0.000 1.082 76 M CA 0.255 55.577 55.300 0.036 0.000 1.119 76 M CB 0.301 32.865 32.600 -0.059 0.000 1.398 76 M HN 0.015 nan 8.290 nan 0.000 0.453 77 L N 1.063 122.402 121.223 0.193 0.000 2.389 77 L HA 0.341 4.681 4.340 0.000 0.000 0.265 77 L C 1.065 177.991 176.870 0.093 0.000 1.167 77 L CA -0.226 54.721 54.840 0.178 0.000 1.045 77 L CB -0.201 41.902 42.059 0.074 0.000 1.351 77 L HN 0.049 nan 8.230 nan 0.000 0.419 78 A N 3.753 126.629 122.820 0.094 0.000 1.969 78 A HA 0.022 4.343 4.320 0.000 0.000 0.218 78 A C 0.648 178.272 177.584 0.067 0.000 1.169 78 A CA 1.331 53.412 52.037 0.074 0.000 0.635 78 A CB -0.149 18.893 19.000 0.071 0.000 0.810 78 A HN 0.715 nan 8.150 nan 0.000 0.445 79 E N -2.960 117.263 120.200 0.037 0.000 2.409 79 E HA 0.547 4.898 4.350 0.000 0.000 0.280 79 E C -1.814 174.764 176.600 -0.038 0.000 1.079 79 E CA -0.978 55.408 56.400 -0.023 0.000 0.840 79 E CB 1.190 30.847 29.700 -0.071 0.000 1.309 79 E HN -0.068 nan 8.360 nan 0.000 0.447 80 V N 1.170 121.042 119.914 -0.070 0.000 2.540 80 V HA 0.371 4.492 4.120 0.000 0.000 0.302 80 V C -0.731 175.326 176.094 -0.063 0.000 1.035 80 V CA -0.611 61.657 62.300 -0.054 0.000 0.873 80 V CB 1.641 33.434 31.823 -0.048 0.000 0.992 80 V HN 0.581 nan 8.190 nan 0.000 0.428 81 Q N 3.191 122.968 119.800 -0.039 0.000 2.330 81 Q HA 0.754 5.094 4.340 0.000 0.000 0.269 81 Q C -1.226 174.772 176.000 -0.003 0.000 1.022 81 Q CA -0.570 55.216 55.803 -0.030 0.000 0.796 81 Q CB 2.674 31.398 28.738 -0.024 0.000 1.271 81 Q HN 0.751 nan 8.270 nan 0.000 0.450 82 V N -0.421 119.499 119.914 0.010 0.000 2.888 82 V HA 0.483 4.604 4.120 0.000 0.000 0.309 82 V C -0.772 175.347 176.094 0.041 0.000 1.114 82 V CA -1.121 61.193 62.300 0.022 0.000 0.940 82 V CB 2.112 33.945 31.823 0.016 0.000 1.021 82 V HN 0.697 nan 8.190 nan 0.000 0.426 83 E N 2.358 122.580 120.200 0.037 0.000 2.129 83 E HA 0.641 4.991 4.350 0.000 0.000 0.283 83 E C 0.087 176.712 176.600 0.041 0.000 1.080 83 E CA -0.000 56.428 56.400 0.048 0.000 0.867 83 E CB 1.411 31.125 29.700 0.024 0.000 1.056 83 E HN 1.086 nan 8.360 nan 0.000 0.404 84 A N 3.176 126.046 122.820 0.084 0.000 2.330 84 A HA 0.522 4.843 4.320 0.000 0.000 0.329 84 A C -0.221 177.339 177.584 -0.041 0.000 1.135 84 A CA -0.683 51.330 52.037 -0.040 0.000 0.817 84 A CB 1.498 20.399 19.000 -0.164 0.000 1.269 84 A HN 0.488 nan 8.150 nan 0.000 0.469 85 T N 2.062 116.507 114.554 -0.182 0.000 2.733 85 T HA 0.524 4.875 4.350 0.000 0.000 0.294 85 T C -0.665 173.871 174.700 -0.273 0.000 0.956 85 T CA 0.458 62.492 62.100 -0.109 0.000 0.987 85 T CB -0.421 68.401 68.868 -0.077 0.000 0.920 85 T HN 0.341 nan 8.240 nan 0.000 0.470 86 F N 3.058 122.997 119.950 -0.018 0.000 2.461 86 F HA 0.376 4.903 4.527 0.000 0.000 0.332 86 F C -1.149 174.642 175.800 -0.015 0.000 1.073 86 F CA -2.381 55.608 58.000 -0.018 0.000 1.017 86 F CB 0.466 39.456 39.000 -0.016 0.000 1.301 86 F HN 0.350 nan 8.300 nan 0.000 0.492 87 P HA -0.192 nan 4.420 nan 0.000 0.215 87 P C 0.275 177.627 177.300 0.088 0.000 1.163 87 P CA 1.666 64.823 63.100 0.095 0.000 0.894 87 P CB -0.100 31.652 31.700 0.086 0.000 0.791 88 D N -0.949 119.514 120.400 0.105 0.000 2.676 88 D HA 0.275 4.915 4.640 0.000 0.000 0.239 88 D C 0.897 177.237 176.300 0.066 0.000 1.213 88 D CA 0.060 54.097 54.000 0.060 0.000 0.835 88 D CB -0.744 40.071 40.800 0.025 0.000 1.009 88 D HN 0.232 nan 8.370 nan 0.000 0.479 89 G N -0.299 108.556 108.800 0.092 0.000 2.631 89 G HA2 -0.151 3.809 3.960 0.000 0.000 0.504 89 G HA3 -0.151 3.809 3.960 0.000 0.000 0.504 89 G C -0.461 174.524 174.900 0.142 0.000 1.306 89 G CA -0.595 44.554 45.100 0.082 0.000 0.897 89 G HN 0.256 nan 8.290 nan 0.000 0.520 90 T N 1.877 116.490 114.554 0.098 0.000 2.856 90 T HA 0.580 4.931 4.350 0.000 0.000 0.292 90 T C 0.271 175.043 174.700 0.121 0.000 0.980 90 T CA 0.112 62.286 62.100 0.123 0.000 1.091 90 T CB 0.784 69.680 68.868 0.047 0.000 0.936 90 T HN 0.624 nan 8.240 nan 0.000 0.503 91 K N 1.923 122.442 120.400 0.198 0.000 2.469 91 K HA 0.491 4.811 4.320 0.000 0.000 0.254 91 K C -1.247 175.427 176.600 0.123 0.000 0.939 91 K CA -1.099 55.247 56.287 0.099 0.000 0.812 91 K CB 2.299 34.769 32.500 -0.049 0.000 1.301 91 K HN 0.285 nan 8.250 nan 0.000 0.433 92 L N 2.484 123.740 121.223 0.054 0.000 2.313 92 L HA 0.213 4.554 4.340 0.000 0.000 0.282 92 L C -1.020 175.878 176.870 0.048 0.000 1.092 92 L CA -0.119 54.751 54.840 0.049 0.000 0.831 92 L CB 1.007 43.079 42.059 0.022 0.000 1.159 92 L HN 0.352 nan 8.230 nan 0.000 0.442 93 V N 4.216 124.173 119.914 0.072 0.000 2.435 93 V HA 0.482 4.602 4.120 0.000 0.000 0.290 93 V C 0.088 176.183 176.094 0.002 0.000 1.030 93 V CA -0.532 61.805 62.300 0.060 0.000 0.881 93 V CB 1.653 33.556 31.823 0.134 0.000 0.983 93 V HN 0.822 nan 8.190 nan 0.000 0.445 94 T N 4.322 118.848 114.554 -0.048 0.000 2.772 94 T HA 0.463 4.813 4.350 0.000 0.000 0.288 94 T C -0.296 174.273 174.700 -0.218 0.000 0.994 94 T CA -0.326 61.667 62.100 -0.177 0.000 0.951 94 T CB 1.373 70.070 68.868 -0.285 0.000 0.933 94 T HN 0.339 nan 8.240 nan 0.000 0.447 95 V N 5.590 125.399 119.914 -0.175 0.000 2.364 95 V HA 0.257 4.377 4.120 0.000 0.000 0.272 95 V C 0.235 176.224 176.094 -0.175 0.000 1.036 95 V CA -0.808 61.429 62.300 -0.104 0.000 0.880 95 V CB 0.316 32.126 31.823 -0.022 0.000 0.991 95 V HN 0.815 nan 8.190 nan 0.000 0.460 96 H N 4.781 123.862 119.070 0.018 0.000 2.502 96 H HA 0.217 4.773 4.556 0.000 0.000 0.327 96 H C 0.572 175.906 175.328 0.010 0.000 1.099 96 H CA -0.160 55.897 56.048 0.014 0.000 1.323 96 H CB 1.083 30.853 29.762 0.013 0.000 1.450 96 H HN 0.772 nan 8.280 nan 0.000 0.502 97 Q N 2.101 121.974 119.800 0.122 0.000 2.431 97 Q HA -0.130 4.210 4.340 0.000 0.000 0.344 97 Q C -1.615 174.410 176.000 0.042 0.000 1.384 97 Q CA -0.162 55.685 55.803 0.073 0.000 0.984 97 Q CB -0.253 28.529 28.738 0.072 0.000 1.204 97 Q HN 0.545 nan 8.270 nan 0.000 0.392 98 P HA -0.137 nan 4.420 nan 0.000 0.222 98 P C 0.857 178.149 177.300 -0.013 0.000 1.147 98 P CA 1.178 64.275 63.100 -0.004 0.000 0.790 98 P CB 0.163 31.847 31.700 -0.025 0.000 0.780 99 I N -1.104 119.464 120.570 -0.004 0.000 2.900 99 I HA 0.114 4.285 4.170 0.000 0.000 0.251 99 I C 1.624 177.741 176.117 0.001 0.000 1.102 99 I CA 0.009 61.305 61.300 -0.007 0.000 1.457 99 I CB -0.791 37.206 38.000 -0.005 0.000 1.285 99 I HN -0.180 nan 8.210 nan 0.000 0.459 100 A N 0.000 122.826 122.820 0.010 0.000 2.254 100 A HA 0.000 4.320 4.320 0.000 0.000 0.244 100 A CA 0.000 52.043 52.037 0.011 0.000 0.836 100 A CB 0.000 19.009 19.000 0.015 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486