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 1fzv_1_A DATA FIRST_RESID 18 DATA SEQUENCE SSEVEVVPFQ EVWGRSYcRA LERLVDVVSE YPSEVEHMFS PSCVSLLRcT DATA SEQUENCE GCcGDENLHc VPVETANVTM QLLKIRSGDR PSYVELTFSQ HVRcEcRPLR 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.603 174.600 0.006 0.000 1.055 18 S CA 0.000 58.203 58.200 0.005 0.000 1.107 18 S CB 0.000 63.203 63.200 0.004 0.000 0.593 19 S N 2.379 118.082 115.700 0.006 0.000 2.671 19 S HA 0.181 4.652 4.470 0.001 0.000 0.220 19 S C 0.253 174.858 174.600 0.007 0.000 0.951 19 S CA 0.270 58.473 58.200 0.006 0.000 0.932 19 S CB -0.272 62.932 63.200 0.006 0.000 0.777 19 S HN 0.610 nan 8.310 nan 0.000 0.508 20 E N 1.181 121.385 120.200 0.007 0.000 2.115 20 E HA 0.371 4.721 4.350 0.001 0.000 0.282 20 E C -0.449 176.156 176.600 0.010 0.000 0.987 20 E CA -0.550 55.855 56.400 0.009 0.000 0.797 20 E CB 1.477 31.182 29.700 0.008 0.000 1.086 20 E HN 0.089 nan 8.360 nan 0.000 0.397 21 V N 2.321 122.242 119.914 0.011 0.000 2.863 21 V HA 0.132 4.253 4.120 0.001 0.000 0.307 21 V C 0.158 176.261 176.094 0.015 0.000 1.061 21 V CA -0.537 61.771 62.300 0.012 0.000 1.024 21 V CB 1.533 33.364 31.823 0.013 0.000 1.049 21 V HN 0.905 nan 8.190 nan 0.000 0.471 22 E N 3.248 123.457 120.200 0.015 0.000 2.373 22 E HA 0.341 4.691 4.350 0.001 0.000 0.267 22 E C -1.359 175.255 176.600 0.023 0.000 1.032 22 E CA -0.411 56.000 56.400 0.018 0.000 0.889 22 E CB 1.387 31.097 29.700 0.017 0.000 0.984 22 E HN 0.548 nan 8.360 nan 0.000 0.425 23 V N 5.046 124.976 119.914 0.027 0.000 2.384 23 V HA 0.156 4.276 4.120 0.001 0.000 0.287 23 V C -0.210 175.909 176.094 0.041 0.000 1.020 23 V CA -0.893 61.428 62.300 0.035 0.000 0.850 23 V CB 1.620 33.465 31.823 0.038 0.000 0.987 23 V HN 0.538 nan 8.190 nan 0.000 0.436 24 V N 7.982 127.923 119.914 0.046 0.000 2.439 24 V HA 0.186 4.306 4.120 0.001 0.000 0.271 24 V C -1.882 174.256 176.094 0.073 0.000 1.040 24 V CA -1.248 61.082 62.300 0.049 0.000 1.002 24 V CB 0.771 32.619 31.823 0.043 0.000 1.000 24 V HN 0.789 nan 8.190 nan 0.000 0.477 25 P HA 0.036 nan 4.420 nan 0.000 0.266 25 P C 0.652 178.043 177.300 0.151 0.000 1.195 25 P CA -0.244 62.921 63.100 0.108 0.000 0.768 25 P CB 0.402 32.150 31.700 0.080 0.000 0.838 26 F N 2.375 122.353 119.950 0.047 0.000 2.085 26 F HA -0.328 4.199 4.527 0.001 0.000 0.299 26 F C 2.029 177.889 175.800 0.100 0.000 1.096 26 F CA 1.967 60.011 58.000 0.073 0.000 1.227 26 F CB -0.500 38.526 39.000 0.043 0.000 0.983 26 F HN 0.316 nan 8.300 nan 0.000 0.482 27 Q N 0.097 119.886 119.800 -0.019 0.000 2.096 27 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 27 Q C 2.313 178.267 176.000 -0.077 0.000 0.982 27 Q CA 2.023 57.744 55.803 -0.136 0.000 0.850 27 Q CB -0.670 28.053 28.738 -0.026 0.000 0.901 27 Q HN 0.650 nan 8.270 nan 0.000 0.422 28 E N 0.043 120.234 120.200 -0.016 0.000 2.047 28 E HA -0.132 4.219 4.350 0.001 0.000 0.191 28 E C 2.164 178.767 176.600 0.004 0.000 0.987 28 E CA 0.953 57.357 56.400 0.006 0.000 0.799 28 E CB 0.240 29.952 29.700 0.020 0.000 0.752 28 E HN 0.090 nan 8.360 nan 0.000 0.449 29 V N 1.340 121.253 119.914 -0.002 0.000 2.231 29 V HA -0.290 3.831 4.120 0.001 0.000 0.248 29 V C 2.121 178.205 176.094 -0.017 0.000 1.054 29 V CA 2.121 64.422 62.300 0.002 0.000 1.015 29 V CB -0.877 30.971 31.823 0.042 0.000 0.638 29 V HN 0.585 nan 8.190 nan 0.000 0.444 30 W N 1.339 122.450 121.300 -0.316 0.000 2.335 30 W HA -0.161 4.500 4.660 0.001 0.000 0.311 30 W C 2.250 178.689 176.519 -0.133 0.000 1.213 30 W CA 2.208 59.371 57.345 -0.303 0.000 1.274 30 W CB -0.837 28.256 29.460 -0.612 0.000 1.148 30 W HN 0.350 nan 8.180 nan 0.000 0.498 31 G N 0.504 109.410 108.800 0.176 0.000 2.408 31 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 31 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 31 G C 1.557 176.499 174.900 0.070 0.000 1.150 31 G CA 1.097 46.282 45.100 0.142 0.000 0.776 31 G HN 0.235 nan 8.290 nan 0.000 0.542 32 R N 1.228 121.742 120.500 0.024 0.000 2.092 32 R HA -0.050 4.290 4.340 0.001 0.000 0.231 32 R C 2.545 178.830 176.300 -0.025 0.000 1.119 32 R CA 1.819 57.920 56.100 0.003 0.000 0.970 32 R CB -0.245 30.053 30.300 -0.003 0.000 0.864 32 R HN 0.411 nan 8.270 nan 0.000 0.440 33 S N -1.615 114.044 115.700 -0.067 0.000 2.577 33 S HA 0.078 4.548 4.470 0.001 0.000 0.219 33 S C 0.033 174.531 174.600 -0.170 0.000 0.962 33 S CA -0.696 57.434 58.200 -0.117 0.000 0.921 33 S CB -0.235 62.882 63.200 -0.138 0.000 0.789 33 S HN 0.275 nan 8.310 nan 0.000 0.497 34 Y N 2.203 122.336 120.300 -0.278 0.000 2.319 34 Y HA 0.344 4.894 4.550 0.001 0.000 0.328 34 Y C 0.808 176.616 175.900 -0.152 0.000 1.133 34 Y CA -1.569 56.352 58.100 -0.298 0.000 1.265 34 Y CB 0.398 38.714 38.460 -0.241 0.000 1.218 34 Y HN 0.342 nan 8.280 nan 0.000 0.508 35 c N 8.545 126.687 118.600 -0.764 0.000 1.028 35 c HA 0.019 4.589 4.570 0.001 0.000 0.505 35 c C 0.110 174.057 174.090 -0.239 0.000 1.348 35 c CA 0.965 56.978 56.329 -0.526 0.000 1.848 35 c CB -2.172 39.910 42.510 -0.714 0.000 3.319 35 c HN 0.999 nan 8.230 nan 0.000 0.566 36 R N 4.170 124.583 120.500 -0.146 0.000 2.728 36 R HA 0.676 5.017 4.340 0.001 0.000 0.274 36 R C -1.052 175.219 176.300 -0.047 0.000 1.030 36 R CA -0.370 55.689 56.100 -0.067 0.000 0.876 36 R CB 0.706 30.988 30.300 -0.031 0.000 1.259 36 R HN 0.887 nan 8.270 nan 0.000 0.468 37 A N 1.555 124.363 122.820 -0.020 0.000 2.376 37 A HA 0.476 4.796 4.320 0.001 0.000 0.298 37 A C -0.836 176.738 177.584 -0.017 0.000 1.271 37 A CA -0.298 51.739 52.037 -0.001 0.000 0.926 37 A CB -0.103 18.905 19.000 0.013 0.000 1.141 37 A HN 0.479 nan 8.150 nan 0.000 0.539 38 L N 2.034 123.239 121.223 -0.028 0.000 2.341 38 L HA 0.391 4.732 4.340 0.001 0.000 0.278 38 L C 0.347 177.187 176.870 -0.051 0.000 1.005 38 L CA -0.403 54.414 54.840 -0.038 0.000 0.818 38 L CB 1.715 43.748 42.059 -0.044 0.000 1.259 38 L HN 0.783 nan 8.230 nan 0.000 0.418 39 E N 5.357 125.528 120.200 -0.049 0.000 2.417 39 E HA 0.097 4.447 4.350 0.001 0.000 0.261 39 E C -0.719 175.842 176.600 -0.066 0.000 1.000 39 E CA 0.092 56.455 56.400 -0.061 0.000 0.919 39 E CB 0.523 30.193 29.700 -0.051 0.000 0.955 39 E HN 0.541 nan 8.360 nan 0.000 0.455 40 R N 4.552 125.001 120.500 -0.085 0.000 2.725 40 R HA 0.367 4.708 4.340 0.001 0.000 0.277 40 R C -1.221 175.019 176.300 -0.099 0.000 0.987 40 R CA -0.775 55.275 56.100 -0.083 0.000 0.901 40 R CB 1.059 31.306 30.300 -0.088 0.000 1.207 40 R HN 0.534 nan 8.270 nan 0.000 0.463 41 L N 4.904 126.077 121.223 -0.084 0.000 2.257 41 L HA 0.442 4.782 4.340 0.001 0.000 0.290 41 L C -0.042 176.772 176.870 -0.092 0.000 1.044 41 L CA -0.961 53.824 54.840 -0.093 0.000 0.810 41 L CB 1.375 43.395 42.059 -0.066 0.000 1.193 41 L HN 0.422 nan 8.230 nan 0.000 0.425 42 V N -0.642 119.196 119.914 -0.126 0.000 2.715 42 V HA 0.475 4.596 4.120 0.001 0.000 0.310 42 V C -0.495 175.543 176.094 -0.093 0.000 1.054 42 V CA -0.939 61.297 62.300 -0.106 0.000 0.928 42 V CB 2.131 33.878 31.823 -0.127 0.000 1.007 42 V HN 0.681 nan 8.190 nan 0.000 0.437 43 D N 2.278 122.651 120.400 -0.044 0.000 2.383 43 D HA 0.255 4.895 4.640 0.001 0.000 0.252 43 D C 0.975 177.272 176.300 -0.004 0.000 1.166 43 D CA 0.235 54.225 54.000 -0.015 0.000 0.879 43 D CB 1.726 42.530 40.800 0.008 0.000 1.164 43 D HN 0.417 nan 8.370 nan 0.000 0.462 44 V N 4.025 123.943 119.914 0.007 0.000 2.255 44 V HA -0.259 3.861 4.120 0.001 0.000 0.247 44 V C 2.340 178.519 176.094 0.141 0.000 1.051 44 V CA 1.437 63.782 62.300 0.075 0.000 1.018 44 V CB -0.414 31.405 31.823 -0.006 0.000 0.641 44 V HN 0.603 nan 8.190 nan 0.000 0.445 45 V N -0.287 119.659 119.914 0.052 0.000 2.392 45 V HA -0.266 3.855 4.120 0.001 0.000 0.249 45 V C 2.530 178.668 176.094 0.073 0.000 1.059 45 V CA 2.322 64.620 62.300 -0.003 0.000 1.051 45 V CB -0.717 30.904 31.823 -0.336 0.000 0.658 45 V HN 0.558 nan 8.190 nan 0.000 0.455 46 S N -0.727 114.998 115.700 0.041 0.000 2.442 46 S HA -0.155 4.316 4.470 0.001 0.000 0.236 46 S C 1.837 176.489 174.600 0.087 0.000 1.007 46 S CA 0.908 59.140 58.200 0.055 0.000 0.965 46 S CB -0.260 62.958 63.200 0.029 0.000 0.773 46 S HN 0.590 nan 8.310 nan 0.000 0.504 47 E N -0.053 120.222 120.200 0.126 0.000 2.427 47 E HA 0.070 4.421 4.350 0.001 0.000 0.196 47 E C -0.462 176.158 176.600 0.034 0.000 1.028 47 E CA 0.245 56.700 56.400 0.092 0.000 0.864 47 E CB 0.008 29.809 29.700 0.169 0.000 0.813 47 E HN 0.540 nan 8.360 nan 0.000 0.514 48 Y N 0.777 121.071 120.300 -0.010 0.000 2.299 48 Y HA 0.099 4.650 4.550 0.001 0.000 0.326 48 Y C -1.086 174.812 175.900 -0.005 0.000 1.164 48 Y CA -1.998 56.091 58.100 -0.018 0.000 1.234 48 Y CB 0.526 38.980 38.460 -0.010 0.000 1.219 48 Y HN -0.078 nan 8.280 nan 0.000 0.497 49 P HA -0.165 nan 4.420 nan 0.000 0.214 49 P C -0.178 177.176 177.300 0.089 0.000 1.169 49 P CA 1.742 64.886 63.100 0.074 0.000 0.908 49 P CB 0.138 31.868 31.700 0.050 0.000 0.791 50 S N -2.400 113.367 115.700 0.112 0.000 2.767 50 S HA 0.605 5.075 4.470 0.001 0.000 0.300 50 S C 0.132 174.779 174.600 0.079 0.000 1.123 50 S CA -0.684 57.566 58.200 0.082 0.000 0.992 50 S CB 0.022 63.261 63.200 0.066 0.000 1.138 50 S HN 0.218 nan 8.310 nan 0.000 0.550 51 E N -0.724 119.508 120.200 0.052 0.000 2.481 51 E HA 0.462 4.813 4.350 0.001 0.000 0.263 51 E C -0.379 176.226 176.600 0.009 0.000 0.992 51 E CA -0.198 56.226 56.400 0.040 0.000 0.938 51 E CB 0.030 29.756 29.700 0.042 0.000 0.933 51 E HN 1.302 nan 8.360 nan 0.000 0.453 52 V N 1.135 121.033 119.914 -0.027 0.000 2.789 52 V HA 0.607 4.728 4.120 0.001 0.000 0.300 52 V C 0.019 176.078 176.094 -0.059 0.000 1.184 52 V CA 0.106 62.341 62.300 -0.108 0.000 0.930 52 V CB 1.338 32.969 31.823 -0.320 0.000 1.041 52 V HN 1.346 nan 8.190 nan 0.000 0.430 53 E N 3.195 123.381 120.200 -0.025 0.000 2.442 53 E HA 0.137 4.487 4.350 0.001 0.000 0.262 53 E C -0.236 176.403 176.600 0.065 0.000 1.004 53 E CA 0.068 56.510 56.400 0.070 0.000 0.928 53 E CB -0.012 29.681 29.700 -0.012 0.000 0.937 53 E HN 0.904 nan 8.360 nan 0.000 0.446 54 H N 1.518 120.562 119.070 -0.042 0.000 3.460 54 H HA 0.294 4.850 4.556 0.000 0.000 0.238 54 H C 0.243 175.524 175.328 -0.078 0.000 1.752 54 H CA 0.210 56.256 56.048 -0.003 0.000 1.503 54 H CB -0.916 28.855 29.762 0.015 0.000 1.830 54 H HN 0.588 nan 8.280 nan 0.000 0.614 55 M N -0.621 118.884 119.600 -0.159 0.000 2.959 55 M HA 0.385 4.866 4.480 0.001 0.000 0.337 55 M C -1.150 174.803 176.300 -0.579 0.000 1.220 55 M CA -0.187 54.910 55.300 -0.338 0.000 0.893 55 M CB 0.063 32.419 32.600 -0.407 0.000 1.322 55 M HN -0.082 nan 8.290 nan 0.000 0.519 56 F N -0.258 119.695 119.950 0.006 0.000 2.532 56 F HA 0.787 5.314 4.527 0.000 0.000 0.321 56 F C 0.158 175.974 175.800 0.028 0.000 1.089 56 F CA -1.083 56.930 58.000 0.021 0.000 0.926 56 F CB 2.191 41.223 39.000 0.053 0.000 1.168 56 F HN 0.129 nan 8.300 nan 0.000 0.459 57 S N 4.608 120.445 115.700 0.228 0.000 2.672 57 S HA 0.593 5.063 4.470 0.001 0.000 0.291 57 S C -2.931 171.763 174.600 0.158 0.000 1.145 57 S CA -1.584 56.701 58.200 0.142 0.000 1.013 57 S CB 1.311 64.552 63.200 0.068 0.000 1.017 57 S HN 0.308 nan 8.310 nan 0.000 0.487 58 P HA 0.157 nan 4.420 nan 0.000 0.272 58 P C 0.664 178.034 177.300 0.116 0.000 1.240 58 P CA -0.309 62.846 63.100 0.092 0.000 0.791 58 P CB 0.653 32.384 31.700 0.052 0.000 0.978 59 S N -0.621 115.138 115.700 0.098 0.000 2.522 59 S HA 0.027 4.498 4.470 0.001 0.000 0.227 59 S C 1.007 175.643 174.600 0.061 0.000 0.986 59 S CA 0.033 58.303 58.200 0.117 0.000 0.929 59 S CB -1.149 62.117 63.200 0.109 0.000 0.769 59 S HN 0.728 nan 8.310 nan 0.000 0.529 60 C N 0.733 120.041 119.300 0.014 0.000 2.712 60 C HA 0.946 5.406 4.460 0.001 0.000 0.308 60 C C -0.409 174.520 174.990 -0.102 0.000 1.201 60 C CA -0.738 58.252 59.018 -0.046 0.000 1.554 60 C CB 1.120 28.840 27.740 -0.033 0.000 2.117 60 C HN 0.504 nan 8.230 nan 0.000 0.480 61 V N 0.670 120.461 119.914 -0.204 0.000 3.074 61 V HA 0.831 4.952 4.120 0.001 0.000 0.314 61 V C -0.079 175.862 176.094 -0.256 0.000 1.117 61 V CA -0.307 61.826 62.300 -0.278 0.000 1.014 61 V CB 1.450 32.939 31.823 -0.556 0.000 1.057 61 V HN 1.244 nan 8.190 nan 0.000 0.438 62 S N 2.286 117.857 115.700 -0.215 0.000 2.410 62 S HA 0.744 5.214 4.470 0.001 0.000 0.304 62 S C -0.720 173.765 174.600 -0.192 0.000 1.095 62 S CA -0.471 57.630 58.200 -0.167 0.000 1.089 62 S CB -0.699 62.435 63.200 -0.110 0.000 0.968 62 S HN 0.653 nan 8.310 nan 0.000 0.480 63 L N 4.379 125.487 121.223 -0.191 0.000 2.333 63 L HA 0.587 4.927 4.340 0.001 0.000 0.263 63 L C -0.710 176.072 176.870 -0.147 0.000 1.014 63 L CA -1.059 53.671 54.840 -0.183 0.000 0.820 63 L CB 1.848 43.767 42.059 -0.234 0.000 1.352 63 L HN 0.470 nan 8.230 nan 0.000 0.421 64 L N 3.006 124.154 121.223 -0.125 0.000 2.281 64 L HA 0.485 4.825 4.340 0.001 0.000 0.285 64 L C -0.273 176.502 176.870 -0.158 0.000 1.074 64 L CA -0.419 54.365 54.840 -0.094 0.000 0.817 64 L CB 0.515 42.551 42.059 -0.038 0.000 1.168 64 L HN 0.456 nan 8.230 nan 0.000 0.434 65 R N 1.895 122.312 120.500 -0.137 0.000 2.628 65 R HA 0.342 4.682 4.340 0.001 0.000 0.288 65 R C -1.140 175.178 176.300 0.030 0.000 0.980 65 R CA -0.704 55.295 56.100 -0.168 0.000 0.891 65 R CB 1.931 32.106 30.300 -0.207 0.000 1.188 65 R HN 0.581 nan 8.270 nan 0.000 0.450 66 c N 2.587 121.328 118.600 0.235 0.000 2.638 66 c HA 0.267 4.838 4.570 0.001 0.000 0.410 66 c C 0.636 174.718 174.090 -0.014 0.000 1.404 66 c CA 0.411 56.782 56.329 0.070 0.000 1.651 66 c CB -0.804 41.714 42.510 0.013 0.000 2.495 66 c HN 0.584 nan 8.230 nan 0.000 0.606 67 T N 1.928 116.443 114.554 -0.065 0.000 2.894 67 T HA 0.837 5.188 4.350 0.001 0.000 0.309 67 T C -0.180 174.440 174.700 -0.134 0.000 1.208 67 T CA -0.033 62.015 62.100 -0.086 0.000 1.016 67 T CB 2.025 70.853 68.868 -0.067 0.000 1.192 67 T HN 1.329 nan 8.240 nan 0.000 0.491 68 G N 0.163 108.873 108.800 -0.149 0.000 2.333 68 G HA2 0.392 4.353 3.960 0.001 0.000 0.330 68 G HA3 0.392 4.353 3.960 0.001 0.000 0.330 68 G C -0.541 174.223 174.900 -0.226 0.000 1.465 68 G CA -0.441 44.534 45.100 -0.208 0.000 0.996 68 G HN 1.309 nan 8.290 nan 0.000 0.655 69 C N -1.208 117.936 119.300 -0.259 0.000 2.345 69 C HA 0.818 5.278 4.460 0.001 0.000 0.370 69 C C 1.471 176.275 174.990 -0.310 0.000 1.209 69 C CA -0.148 58.734 59.018 -0.226 0.000 2.133 69 C CB 0.860 28.484 27.740 -0.194 0.000 2.293 69 C HN 1.033 nan 8.230 nan 0.000 0.544 70 c N -0.217 118.277 118.600 -0.176 0.000 3.559 70 c HA 0.570 5.141 4.570 0.001 0.000 0.314 70 c C 2.079 176.259 174.090 0.150 0.000 1.419 70 c CA 0.703 57.001 56.329 -0.052 0.000 1.775 70 c CB -1.008 41.497 42.510 -0.007 0.000 2.430 70 c HN 1.473 nan 8.230 nan 0.000 0.686 71 G N 1.112 109.940 108.800 0.046 0.000 2.417 71 G HA2 -0.227 3.733 3.960 0.001 0.000 0.233 71 G HA3 -0.227 3.733 3.960 0.001 0.000 0.233 71 G C -0.081 174.972 174.900 0.255 0.000 1.103 71 G CA 0.564 45.830 45.100 0.276 0.000 0.647 71 G HN 0.496 nan 8.290 nan 0.000 0.512 72 D N 1.774 122.297 120.400 0.206 0.000 2.359 72 D HA 0.556 5.196 4.640 0.001 0.000 0.230 72 D C 1.556 177.913 176.300 0.095 0.000 1.118 72 D CA 0.985 55.074 54.000 0.148 0.000 0.844 72 D CB 0.943 41.830 40.800 0.146 0.000 1.059 72 D HN 0.534 nan 8.370 nan 0.000 0.493 73 E N 3.057 123.302 120.200 0.075 0.000 2.086 73 E HA -0.348 4.003 4.350 0.001 0.000 0.205 73 E C 1.708 178.323 176.600 0.024 0.000 1.027 73 E CA 2.331 58.758 56.400 0.045 0.000 0.830 73 E CB -1.636 28.086 29.700 0.037 0.000 0.751 73 E HN 0.743 nan 8.360 nan 0.000 0.456 74 N N -0.058 118.656 118.700 0.024 0.000 2.575 74 N HA 0.392 5.132 4.740 0.001 0.000 0.192 74 N C 0.718 176.230 175.510 0.003 0.000 1.200 74 N CA 0.972 54.021 53.050 -0.001 0.000 0.897 74 N CB -0.337 38.153 38.487 0.005 0.000 0.990 74 N HN 0.478 nan 8.380 nan 0.000 0.449 75 L N 0.267 121.516 121.223 0.043 0.000 2.334 75 L HA 0.547 4.888 4.340 0.001 0.000 0.273 75 L C -0.145 176.807 176.870 0.136 0.000 1.013 75 L CA -1.159 53.737 54.840 0.092 0.000 0.816 75 L CB 1.893 44.015 42.059 0.106 0.000 1.278 75 L HN 0.659 nan 8.230 nan 0.000 0.431 76 H N -0.867 118.182 119.070 -0.035 0.000 2.985 76 H HA 0.374 4.931 4.556 0.001 0.000 0.360 76 H C -1.283 173.992 175.328 -0.089 0.000 1.221 76 H CA -1.006 55.004 56.048 -0.064 0.000 1.121 76 H CB 1.647 31.381 29.762 -0.046 0.000 1.854 76 H HN 0.574 nan 8.280 nan 0.000 0.551 77 c N 3.403 121.862 118.600 -0.235 0.000 2.482 77 c HA 0.538 5.109 4.570 0.001 0.000 0.378 77 c C 0.275 174.120 174.090 -0.408 0.000 1.284 77 c CA 0.206 56.351 56.329 -0.306 0.000 1.826 77 c CB -1.492 40.868 42.510 -0.250 0.000 2.473 77 c HN 0.571 nan 8.230 nan 0.000 0.562 78 V N 5.087 124.790 119.914 -0.350 0.000 2.962 78 V HA 0.810 4.931 4.120 0.001 0.000 0.313 78 V C -2.720 173.229 176.094 -0.242 0.000 1.099 78 V CA -2.137 59.965 62.300 -0.329 0.000 0.971 78 V CB 1.987 33.614 31.823 -0.327 0.000 1.028 78 V HN 0.729 nan 8.190 nan 0.000 0.430 79 P HA 0.275 nan 4.420 nan 0.000 0.279 79 P C 0.368 177.559 177.300 -0.183 0.000 1.239 79 P CA 0.049 62.974 63.100 -0.290 0.000 0.789 79 P CB 1.739 33.102 31.700 -0.562 0.000 0.933 80 V N -1.210 118.630 119.914 -0.123 0.000 3.477 80 V HA 0.410 4.531 4.120 0.001 0.000 0.297 80 V C 0.434 176.489 176.094 -0.064 0.000 1.433 80 V CA 0.324 62.577 62.300 -0.079 0.000 1.052 80 V CB -0.416 31.377 31.823 -0.050 0.000 0.895 80 V HN 0.561 nan 8.190 nan 0.000 0.438 81 E N 1.016 121.171 120.200 -0.075 0.000 2.388 81 E HA 0.510 4.860 4.350 0.001 0.000 0.289 81 E C -1.039 175.536 176.600 -0.041 0.000 0.944 81 E CA 0.074 56.446 56.400 -0.046 0.000 0.792 81 E CB 2.369 32.054 29.700 -0.024 0.000 1.239 81 E HN 0.517 nan 8.360 nan 0.000 0.412 82 T N 0.226 114.766 114.554 -0.022 0.000 2.916 82 T HA 0.989 5.340 4.350 0.001 0.000 0.292 82 T C -0.240 174.477 174.700 0.027 0.000 1.064 82 T CA -0.079 62.034 62.100 0.022 0.000 1.011 82 T CB 1.992 70.878 68.868 0.030 0.000 1.152 82 T HN 0.525 nan 8.240 nan 0.000 0.510 83 A N 1.001 123.849 122.820 0.046 0.000 3.065 83 A HA 0.856 5.177 4.320 0.001 0.000 0.293 83 A C -1.342 176.262 177.584 0.033 0.000 1.213 83 A CA -0.979 51.075 52.037 0.028 0.000 0.667 83 A CB 0.676 19.689 19.000 0.022 0.000 1.412 83 A HN 0.856 nan 8.150 nan 0.000 0.601 84 N N -1.382 117.333 118.700 0.024 0.000 2.329 84 N HA 0.559 5.300 4.740 0.001 0.000 0.282 84 N C -2.088 173.442 175.510 0.033 0.000 1.198 84 N CA -0.253 52.813 53.050 0.027 0.000 0.790 84 N CB 2.307 40.798 38.487 0.008 0.000 1.579 84 N HN 0.730 nan 8.380 nan 0.000 0.475 85 V N 0.812 120.761 119.914 0.058 0.000 2.668 85 V HA 0.471 4.591 4.120 0.001 0.000 0.304 85 V C -1.011 175.148 176.094 0.109 0.000 1.071 85 V CA -0.170 62.171 62.300 0.069 0.000 0.894 85 V CB 1.911 33.770 31.823 0.060 0.000 1.008 85 V HN 0.697 nan 8.190 nan 0.000 0.425 86 T N 8.765 123.363 114.554 0.073 0.000 2.758 86 T HA 0.620 4.971 4.350 0.001 0.000 0.285 86 T C -0.273 174.487 174.700 0.100 0.000 0.981 86 T CA -0.186 61.955 62.100 0.068 0.000 0.965 86 T CB 0.875 69.756 68.868 0.022 0.000 0.927 86 T HN 0.658 nan 8.240 nan 0.000 0.448 87 M N 2.529 122.226 119.600 0.162 0.000 2.535 87 M HA 0.411 4.892 4.480 0.001 0.000 0.314 87 M C -0.215 176.177 176.300 0.152 0.000 1.153 87 M CA -0.849 54.548 55.300 0.162 0.000 0.924 87 M CB 2.540 35.275 32.600 0.225 0.000 1.710 87 M HN 0.444 nan 8.290 nan 0.000 0.451 88 Q N 2.733 122.609 119.800 0.126 0.000 2.331 88 Q HA 0.574 4.914 4.340 0.001 0.000 0.257 88 Q C -1.932 174.200 176.000 0.220 0.000 0.957 88 Q CA -0.423 55.471 55.803 0.152 0.000 0.923 88 Q CB 0.841 29.633 28.738 0.090 0.000 1.212 88 Q HN 0.568 nan 8.270 nan 0.000 0.443 89 L N 2.864 124.255 121.223 0.280 0.000 2.279 89 L HA 0.510 4.850 4.340 0.001 0.000 0.262 89 L C -0.991 176.072 176.870 0.322 0.000 1.019 89 L CA -0.872 54.154 54.840 0.310 0.000 0.823 89 L CB 1.258 43.505 42.059 0.314 0.000 1.358 89 L HN 0.566 nan 8.230 nan 0.000 0.432 90 L N 1.770 123.108 121.223 0.193 0.000 2.264 90 L HA 0.428 4.769 4.340 0.001 0.000 0.289 90 L C -0.232 176.620 176.870 -0.030 0.000 1.044 90 L CA -0.065 54.707 54.840 -0.113 0.000 0.807 90 L CB 0.549 42.485 42.059 -0.205 0.000 1.192 90 L HN 0.505 nan 8.230 nan 0.000 0.425 91 K N 6.076 126.408 120.400 -0.112 0.000 2.234 91 K HA 0.438 4.759 4.320 0.001 0.000 0.277 91 K C -1.118 175.337 176.600 -0.241 0.000 1.038 91 K CA -0.552 55.603 56.287 -0.220 0.000 0.888 91 K CB 0.670 33.069 32.500 -0.169 0.000 1.091 91 K HN 0.577 nan 8.250 nan 0.000 0.467 92 I N 5.508 125.917 120.570 -0.268 0.000 2.621 92 I HA 0.242 4.413 4.170 0.001 0.000 0.276 92 I C -0.071 175.934 176.117 -0.186 0.000 1.118 92 I CA -0.482 60.704 61.300 -0.189 0.000 1.159 92 I CB 0.532 38.449 38.000 -0.138 0.000 1.357 92 I HN 0.580 nan 8.210 nan 0.000 0.513 93 R N 2.961 123.356 120.500 -0.175 0.000 2.357 93 R HA 0.489 4.829 4.340 0.001 0.000 0.296 93 R C 0.431 176.671 176.300 -0.100 0.000 1.052 93 R CA -0.057 55.955 56.100 -0.148 0.000 0.988 93 R CB 1.496 31.710 30.300 -0.145 0.000 1.025 93 R HN 0.686 nan 8.270 nan 0.000 0.469 94 S N 1.363 117.013 115.700 -0.083 0.000 2.670 94 S HA 0.319 4.789 4.470 0.001 0.000 0.328 94 S C 1.006 175.573 174.600 -0.054 0.000 1.179 94 S CA 0.619 58.782 58.200 -0.062 0.000 1.194 94 S CB -0.217 62.952 63.200 -0.052 0.000 1.359 94 S HN 0.758 nan 8.310 nan 0.000 0.555 95 G N 2.047 110.816 108.800 -0.052 0.000 2.935 95 G HA2 0.012 3.972 3.960 0.001 0.000 0.213 95 G HA3 0.012 3.972 3.960 0.001 0.000 0.213 95 G C -0.507 174.367 174.900 -0.043 0.000 0.984 95 G CA -0.041 45.033 45.100 -0.043 0.000 0.790 95 G HN 0.601 nan 8.290 nan 0.000 0.538 96 D N -0.003 120.365 120.400 -0.054 0.000 2.493 96 D HA 0.533 5.174 4.640 0.001 0.000 0.239 96 D C 0.257 176.523 176.300 -0.056 0.000 1.049 96 D CA -0.697 53.272 54.000 -0.052 0.000 1.008 96 D CB 1.272 42.037 40.800 -0.059 0.000 1.398 96 D HN 0.530 nan 8.370 nan 0.000 0.513 97 R N -0.407 120.064 120.500 -0.049 0.000 2.441 97 R HA 0.547 4.887 4.340 0.001 0.000 0.284 97 R C -2.519 173.736 176.300 -0.075 0.000 1.070 97 R CA -1.178 54.892 56.100 -0.051 0.000 1.047 97 R CB -0.390 29.889 30.300 -0.035 0.000 1.016 97 R HN -0.025 nan 8.270 nan 0.000 0.477 98 P HA -0.042 nan 4.420 nan 0.000 0.266 98 P C -0.950 176.252 177.300 -0.163 0.000 1.186 98 P CA 0.240 63.252 63.100 -0.146 0.000 0.767 98 P CB 0.822 32.431 31.700 -0.152 0.000 0.820 99 S N 1.483 117.050 115.700 -0.221 0.000 2.533 99 S HA 0.455 4.925 4.470 0.001 0.000 0.271 99 S C -1.524 172.937 174.600 -0.232 0.000 1.143 99 S CA -0.631 57.468 58.200 -0.169 0.000 0.891 99 S CB 0.303 63.466 63.200 -0.061 0.000 1.105 99 S HN 0.178 nan 8.310 nan 0.000 0.468 100 Y N 2.310 122.633 120.300 0.039 0.000 2.309 100 Y HA 0.506 5.057 4.550 0.001 0.000 0.327 100 Y C 0.715 176.656 175.900 0.070 0.000 1.172 100 Y CA -0.089 58.047 58.100 0.060 0.000 1.280 100 Y CB 1.137 39.627 38.460 0.051 0.000 1.234 100 Y HN 0.509 nan 8.280 nan 0.000 0.512 101 V N -0.768 119.293 119.914 0.246 0.000 3.040 101 V HA 0.619 4.739 4.120 0.001 0.000 0.312 101 V C -1.010 175.187 176.094 0.173 0.000 1.115 101 V CA -1.292 61.121 62.300 0.187 0.000 0.998 101 V CB 2.221 34.164 31.823 0.200 0.000 1.042 101 V HN 0.736 nan 8.190 nan 0.000 0.433 102 E N 2.874 123.140 120.200 0.110 0.000 2.133 102 E HA 0.654 5.004 4.350 0.001 0.000 0.274 102 E C -1.339 175.265 176.600 0.006 0.000 0.930 102 E CA -0.488 55.953 56.400 0.069 0.000 0.770 102 E CB 2.104 31.831 29.700 0.046 0.000 1.104 102 E HN 0.610 nan 8.360 nan 0.000 0.403 103 L N 2.321 123.520 121.223 -0.041 0.000 2.346 103 L HA 0.434 4.775 4.340 0.001 0.000 0.276 103 L C -0.084 176.576 176.870 -0.351 0.000 1.006 103 L CA -0.790 53.887 54.840 -0.271 0.000 0.817 103 L CB 2.056 43.823 42.059 -0.487 0.000 1.272 103 L HN 0.421 nan 8.230 nan 0.000 0.421 104 T N 2.544 116.860 114.554 -0.396 0.000 2.767 104 T HA 0.573 4.924 4.350 0.001 0.000 0.288 104 T C -0.561 173.872 174.700 -0.444 0.000 0.963 104 T CA -0.089 61.852 62.100 -0.264 0.000 1.019 104 T CB 0.433 69.210 68.868 -0.152 0.000 0.923 104 T HN 0.103 nan 8.240 nan 0.000 0.468 105 F N 1.063 120.952 119.950 -0.102 0.000 2.523 105 F HA 0.553 5.081 4.527 0.001 0.000 0.329 105 F C 0.897 176.643 175.800 -0.090 0.000 1.061 105 F CA -1.007 56.922 58.000 -0.119 0.000 0.967 105 F CB 1.577 40.507 39.000 -0.117 0.000 1.218 105 F HN 0.412 nan 8.300 nan 0.000 0.480 106 S N 1.742 117.515 115.700 0.122 0.000 2.545 106 S HA 0.315 4.786 4.470 0.001 0.000 0.275 106 S C -0.673 173.944 174.600 0.027 0.000 1.299 106 S CA -0.654 57.584 58.200 0.063 0.000 1.048 106 S CB 0.382 63.617 63.200 0.058 0.000 0.938 106 S HN 0.505 nan 8.310 nan 0.000 0.496 107 Q N 3.021 122.852 119.800 0.052 0.000 2.337 107 Q HA 0.299 4.640 4.340 0.001 0.000 0.266 107 Q C -1.013 175.084 176.000 0.163 0.000 1.023 107 Q CA -0.353 55.467 55.803 0.028 0.000 0.829 107 Q CB 1.597 30.352 28.738 0.028 0.000 1.306 107 Q HN 0.831 nan 8.270 nan 0.000 0.449 108 H N 1.197 120.251 119.070 -0.027 0.000 2.685 108 H HA 0.208 4.765 4.556 0.001 0.000 0.286 108 H C 0.981 176.290 175.328 -0.032 0.000 1.102 108 H CA -0.550 55.478 56.048 -0.034 0.000 1.254 108 H CB 1.113 30.847 29.762 -0.046 0.000 1.397 108 H HN 0.289 nan 8.280 nan 0.000 0.473 109 V N 3.549 123.511 119.914 0.080 0.000 2.488 109 V HA -0.037 4.083 4.120 0.001 0.000 0.246 109 V C 1.029 177.133 176.094 0.016 0.000 1.046 109 V CA 1.348 63.669 62.300 0.034 0.000 1.053 109 V CB -0.238 31.597 31.823 0.019 0.000 0.679 109 V HN 0.665 nan 8.190 nan 0.000 0.458 110 R N -1.615 118.885 120.500 -0.001 0.000 2.626 110 R HA 0.606 4.947 4.340 0.001 0.000 0.274 110 R C -1.711 174.564 176.300 -0.042 0.000 1.031 110 R CA -0.466 55.625 56.100 -0.014 0.000 0.898 110 R CB 2.105 32.398 30.300 -0.012 0.000 1.222 110 R HN 0.245 nan 8.270 nan 0.000 0.455 111 c N 0.759 119.332 118.600 -0.045 0.000 2.779 111 c HA 0.660 5.231 4.570 0.001 0.000 0.314 111 c C -0.519 173.527 174.090 -0.072 0.000 1.231 111 c CA -0.769 55.511 56.329 -0.082 0.000 1.652 111 c CB 2.005 44.459 42.510 -0.095 0.000 2.198 111 c HN 0.766 nan 8.230 nan 0.000 0.483 112 E N -0.541 119.600 120.200 -0.099 0.000 2.392 112 E HA 0.314 4.664 4.350 0.001 0.000 0.279 112 E C -1.589 174.949 176.600 -0.104 0.000 0.964 112 E CA -0.509 55.852 56.400 -0.066 0.000 0.777 112 E CB 1.821 31.511 29.700 -0.016 0.000 1.249 112 E HN 0.653 nan 8.360 nan 0.000 0.449 113 c N 2.267 120.826 118.600 -0.068 0.000 2.514 113 c HA 0.490 5.060 4.570 0.001 0.000 0.392 113 c C 0.203 174.311 174.090 0.029 0.000 1.294 113 c CA -0.363 55.937 56.329 -0.048 0.000 1.957 113 c CB -0.821 41.692 42.510 0.004 0.000 2.541 113 c HN 0.417 nan 8.230 nan 0.000 0.569 114 R N 2.518 123.053 120.500 0.060 0.000 2.817 114 R HA 0.456 4.797 4.340 0.001 0.000 0.268 114 R C -3.085 173.322 176.300 0.178 0.000 1.027 114 R CA -2.711 53.447 56.100 0.097 0.000 0.928 114 R CB -0.022 30.314 30.300 0.060 0.000 1.228 114 R HN 0.190 nan 8.270 nan 0.000 0.469 115 P HA 0.011 nan 4.420 nan 0.000 0.259 115 P C -0.180 177.122 177.300 0.004 0.000 1.211 115 P CA 0.036 63.169 63.100 0.054 0.000 0.810 115 P CB -0.029 31.691 31.700 0.034 0.000 0.815 116 L N 2.321 123.446 121.223 -0.164 0.000 2.394 116 L HA 0.691 5.032 4.340 0.001 0.000 0.229 116 L C 0.933 177.700 176.870 -0.171 0.000 1.225 116 L CA 0.045 54.633 54.840 -0.420 0.000 0.829 116 L CB -1.046 40.614 42.059 -0.665 0.000 1.195 116 L HN 0.317 nan 8.230 nan 0.000 0.548 117 R N 0.000 120.406 120.500 -0.157 0.000 2.786 117 R HA 0.000 4.341 4.340 0.001 0.000 0.208 117 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 117 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535