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_B 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 0.000 174.604 174.600 0.006 0.000 1.055 18 S CA 0.000 58.203 58.200 0.006 0.000 1.107 18 S CB 0.000 63.203 63.200 0.006 0.000 0.593 19 S N 0.790 116.493 115.700 0.006 0.000 2.701 19 S HA 0.198 4.669 4.470 0.001 0.000 0.220 19 S C -0.163 174.442 174.600 0.007 0.000 0.954 19 S CA 0.294 58.498 58.200 0.006 0.000 0.936 19 S CB -0.366 62.837 63.200 0.005 0.000 0.777 19 S HN 0.478 nan 8.310 nan 0.000 0.518 20 E N 2.076 122.281 120.200 0.007 0.000 2.360 20 E HA 0.228 4.579 4.350 0.001 0.000 0.269 20 E C 0.250 176.856 176.600 0.010 0.000 1.022 20 E CA -0.138 56.267 56.400 0.009 0.000 0.887 20 E CB 1.593 31.298 29.700 0.009 0.000 0.990 20 E HN 0.401 nan 8.360 nan 0.000 0.426 21 V N -0.263 119.658 119.914 0.011 0.000 2.713 21 V HA 0.366 4.486 4.120 0.001 0.000 0.307 21 V C 0.293 176.396 176.094 0.015 0.000 1.052 21 V CA -0.990 61.317 62.300 0.012 0.000 0.967 21 V CB 1.680 33.511 31.823 0.013 0.000 1.019 21 V HN 0.682 nan 8.190 nan 0.000 0.459 22 E N 2.121 122.330 120.200 0.015 0.000 2.373 22 E HA 0.409 4.759 4.350 0.001 0.000 0.267 22 E C -1.175 175.439 176.600 0.023 0.000 1.032 22 E CA -0.488 55.922 56.400 0.018 0.000 0.889 22 E CB 1.524 31.234 29.700 0.017 0.000 0.984 22 E HN 0.697 nan 8.360 nan 0.000 0.425 23 V N 5.093 125.023 119.914 0.027 0.000 2.384 23 V HA 0.159 4.280 4.120 0.001 0.000 0.287 23 V C -0.197 175.921 176.094 0.041 0.000 1.020 23 V CA -0.898 61.423 62.300 0.035 0.000 0.850 23 V CB 1.628 33.474 31.823 0.038 0.000 0.987 23 V HN 0.534 nan 8.190 nan 0.000 0.436 24 V N 8.405 128.346 119.914 0.045 0.000 2.439 24 V HA 0.196 4.317 4.120 0.001 0.000 0.271 24 V C -1.470 174.666 176.094 0.070 0.000 1.040 24 V CA -1.160 61.169 62.300 0.047 0.000 1.002 24 V CB 0.902 32.749 31.823 0.040 0.000 1.000 24 V HN 0.787 nan 8.190 nan 0.000 0.477 25 P HA -0.013 nan 4.420 nan 0.000 0.269 25 P C 0.818 178.208 177.300 0.150 0.000 1.209 25 P CA -0.191 62.973 63.100 0.108 0.000 0.776 25 P CB 0.757 32.507 31.700 0.084 0.000 0.876 26 F N 2.297 122.276 119.950 0.048 0.000 2.085 26 F HA -0.300 4.227 4.527 0.001 0.000 0.299 26 F C 2.270 178.132 175.800 0.104 0.000 1.096 26 F CA 2.015 60.059 58.000 0.074 0.000 1.227 26 F CB -0.526 38.498 39.000 0.041 0.000 0.983 26 F HN 0.256 nan 8.300 nan 0.000 0.482 27 Q N 0.175 119.993 119.800 0.031 0.000 2.061 27 Q HA -0.287 4.053 4.340 0.001 0.000 0.204 27 Q C 2.280 178.254 176.000 -0.044 0.000 0.984 27 Q CA 2.151 57.910 55.803 -0.073 0.000 0.846 27 Q CB -0.765 27.982 28.738 0.015 0.000 0.902 27 Q HN 0.695 nan 8.270 nan 0.000 0.421 28 E N 0.256 120.456 120.200 -0.000 0.000 2.047 28 E HA -0.139 4.211 4.350 0.001 0.000 0.191 28 E C 2.132 178.735 176.600 0.004 0.000 0.987 28 E CA 1.174 57.581 56.400 0.012 0.000 0.799 28 E CB 0.151 29.864 29.700 0.022 0.000 0.752 28 E HN 0.090 nan 8.360 nan 0.000 0.449 29 V N 1.295 121.204 119.914 -0.009 0.000 2.252 29 V HA -0.284 3.836 4.120 0.001 0.000 0.249 29 V C 2.154 178.226 176.094 -0.037 0.000 1.056 29 V CA 2.147 64.438 62.300 -0.014 0.000 1.022 29 V CB -0.987 30.844 31.823 0.013 0.000 0.641 29 V HN 0.584 nan 8.190 nan 0.000 0.445 30 W N 1.308 122.410 121.300 -0.332 0.000 2.335 30 W HA -0.154 4.506 4.660 0.001 0.000 0.311 30 W C 2.240 178.682 176.519 -0.130 0.000 1.213 30 W CA 2.144 59.298 57.345 -0.318 0.000 1.274 30 W CB -0.760 28.335 29.460 -0.609 0.000 1.148 30 W HN 0.352 nan 8.180 nan 0.000 0.498 31 G N 0.493 109.383 108.800 0.151 0.000 2.408 31 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 31 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 31 G C 1.542 176.475 174.900 0.054 0.000 1.150 31 G CA 1.024 46.198 45.100 0.123 0.000 0.776 31 G HN 0.217 nan 8.290 nan 0.000 0.542 32 R N 1.209 121.715 120.500 0.011 0.000 2.092 32 R HA -0.052 4.289 4.340 0.001 0.000 0.231 32 R C 2.558 178.835 176.300 -0.039 0.000 1.119 32 R CA 1.781 57.876 56.100 -0.008 0.000 0.970 32 R CB -0.222 30.071 30.300 -0.011 0.000 0.864 32 R HN 0.418 nan 8.270 nan 0.000 0.440 33 S N -1.632 114.016 115.700 -0.088 0.000 2.540 33 S HA 0.079 4.549 4.470 0.001 0.000 0.218 33 S C 0.090 174.574 174.600 -0.193 0.000 0.977 33 S CA -0.710 57.408 58.200 -0.137 0.000 0.918 33 S CB -0.247 62.857 63.200 -0.160 0.000 0.806 33 S HN 0.267 nan 8.310 nan 0.000 0.496 34 Y N 2.197 122.318 120.300 -0.298 0.000 2.346 34 Y HA 0.329 4.879 4.550 0.001 0.000 0.330 34 Y C 0.836 176.638 175.900 -0.162 0.000 1.178 34 Y CA -1.585 56.329 58.100 -0.310 0.000 1.331 34 Y CB 0.381 38.692 38.460 -0.247 0.000 1.253 34 Y HN 0.335 nan 8.280 nan 0.000 0.529 35 c N 8.739 126.771 118.600 -0.946 0.000 1.576 35 c HA 0.073 4.644 4.570 0.001 0.000 0.442 35 c C 0.086 173.998 174.090 -0.297 0.000 1.502 35 c CA 0.666 56.620 56.329 -0.624 0.000 1.594 35 c CB -2.207 39.828 42.510 -0.791 0.000 2.922 35 c HN 0.952 nan 8.230 nan 0.000 0.574 36 R N 4.435 124.832 120.500 -0.172 0.000 2.712 36 R HA 0.665 5.006 4.340 0.001 0.000 0.272 36 R C -1.155 175.112 176.300 -0.054 0.000 1.032 36 R CA -0.465 55.587 56.100 -0.079 0.000 0.874 36 R CB 0.872 31.146 30.300 -0.043 0.000 1.256 36 R HN 0.778 nan 8.270 nan 0.000 0.468 37 A N 1.888 124.693 122.820 -0.024 0.000 2.376 37 A HA 0.460 4.781 4.320 0.001 0.000 0.298 37 A C -0.785 176.790 177.584 -0.015 0.000 1.271 37 A CA -0.384 51.653 52.037 0.000 0.000 0.926 37 A CB 0.020 19.029 19.000 0.015 0.000 1.141 37 A HN 0.489 nan 8.150 nan 0.000 0.539 38 L N 2.081 123.289 121.223 -0.026 0.000 2.341 38 L HA 0.403 4.743 4.340 0.001 0.000 0.278 38 L C 0.311 177.152 176.870 -0.048 0.000 1.005 38 L CA -0.427 54.391 54.840 -0.037 0.000 0.818 38 L CB 1.727 43.759 42.059 -0.044 0.000 1.259 38 L HN 0.790 nan 8.230 nan 0.000 0.418 39 E N 5.342 125.514 120.200 -0.047 0.000 2.480 39 E HA 0.055 4.406 4.350 0.001 0.000 0.258 39 E C -0.734 175.827 176.600 -0.065 0.000 0.984 39 E CA 0.216 56.581 56.400 -0.059 0.000 0.930 39 E CB 0.486 30.157 29.700 -0.049 0.000 0.936 39 E HN 0.518 nan 8.360 nan 0.000 0.466 40 R N 4.679 125.129 120.500 -0.084 0.000 2.725 40 R HA 0.342 4.682 4.340 0.001 0.000 0.277 40 R C -1.213 175.028 176.300 -0.098 0.000 0.987 40 R CA -0.790 55.260 56.100 -0.083 0.000 0.901 40 R CB 1.045 31.291 30.300 -0.090 0.000 1.207 40 R HN 0.561 nan 8.270 nan 0.000 0.463 41 L N 4.778 125.951 121.223 -0.083 0.000 2.264 41 L HA 0.425 4.765 4.340 0.001 0.000 0.289 41 L C 0.042 176.858 176.870 -0.090 0.000 1.044 41 L CA -0.885 53.901 54.840 -0.090 0.000 0.807 41 L CB 1.414 43.436 42.059 -0.063 0.000 1.192 41 L HN 0.398 nan 8.230 nan 0.000 0.425 42 V N -0.473 119.368 119.914 -0.121 0.000 2.769 42 V HA 0.460 4.581 4.120 0.001 0.000 0.312 42 V C -0.506 175.537 176.094 -0.085 0.000 1.061 42 V CA -0.934 61.304 62.300 -0.102 0.000 0.931 42 V CB 2.042 33.788 31.823 -0.127 0.000 1.010 42 V HN 0.692 nan 8.190 nan 0.000 0.433 43 D N 2.764 123.144 120.400 -0.034 0.000 2.417 43 D HA 0.218 4.858 4.640 0.001 0.000 0.250 43 D C 1.010 177.316 176.300 0.010 0.000 1.166 43 D CA 0.347 54.348 54.000 0.001 0.000 0.881 43 D CB 1.720 42.537 40.800 0.028 0.000 1.164 43 D HN 0.427 nan 8.370 nan 0.000 0.467 44 V N 4.094 124.023 119.914 0.025 0.000 2.255 44 V HA -0.257 3.863 4.120 0.001 0.000 0.247 44 V C 2.387 178.562 176.094 0.134 0.000 1.051 44 V CA 1.397 63.744 62.300 0.078 0.000 1.018 44 V CB -0.444 31.376 31.823 -0.006 0.000 0.641 44 V HN 0.597 nan 8.190 nan 0.000 0.445 45 V N 1.101 121.057 119.914 0.071 0.000 2.392 45 V HA -0.246 3.874 4.120 0.001 0.000 0.249 45 V C 2.626 178.777 176.094 0.095 0.000 1.059 45 V CA 2.361 64.680 62.300 0.032 0.000 1.051 45 V CB -0.803 30.837 31.823 -0.305 0.000 0.658 45 V HN 0.797 nan 8.190 nan 0.000 0.455 46 S N -0.843 114.890 115.700 0.055 0.000 2.555 46 S HA -0.092 4.379 4.470 0.001 0.000 0.230 46 S C 1.557 176.204 174.600 0.079 0.000 0.978 46 S CA 0.782 59.019 58.200 0.062 0.000 0.934 46 S CB -0.248 62.974 63.200 0.037 0.000 0.766 46 S HN 0.615 nan 8.310 nan 0.000 0.533 47 E N 0.225 120.492 120.200 0.112 0.000 2.478 47 E HA 0.178 4.529 4.350 0.001 0.000 0.194 47 E C -0.710 175.885 176.600 -0.007 0.000 1.045 47 E CA 0.100 56.539 56.400 0.065 0.000 0.868 47 E CB -0.028 29.756 29.700 0.139 0.000 0.885 47 E HN 0.653 nan 8.360 nan 0.000 0.505 48 Y N 0.761 121.048 120.300 -0.022 0.000 2.299 48 Y HA 0.123 4.673 4.550 0.001 0.000 0.326 48 Y C -1.137 174.756 175.900 -0.012 0.000 1.164 48 Y CA -2.028 56.055 58.100 -0.029 0.000 1.234 48 Y CB 0.667 39.116 38.460 -0.018 0.000 1.219 48 Y HN -0.074 nan 8.280 nan 0.000 0.497 49 P HA -0.147 nan 4.420 nan 0.000 0.208 49 P C -0.136 177.218 177.300 0.091 0.000 1.189 49 P CA 1.579 64.721 63.100 0.070 0.000 0.931 49 P CB 0.047 31.775 31.700 0.047 0.000 0.783 50 S N -1.547 114.217 115.700 0.108 0.000 2.713 50 S HA 0.525 4.996 4.470 0.001 0.000 0.277 50 S C 0.294 174.939 174.600 0.075 0.000 1.168 50 S CA -0.659 57.589 58.200 0.079 0.000 0.994 50 S CB -0.452 62.785 63.200 0.063 0.000 1.054 50 S HN 0.287 nan 8.310 nan 0.000 0.555 51 E N -0.542 119.685 120.200 0.045 0.000 2.415 51 E HA 0.509 4.859 4.350 0.001 0.000 0.263 51 E C -0.587 176.009 176.600 -0.008 0.000 0.995 51 E CA -0.574 55.843 56.400 0.028 0.000 0.915 51 E CB 0.007 29.726 29.700 0.032 0.000 0.951 51 E HN 0.631 nan 8.360 nan 0.000 0.449 52 V N 3.071 122.954 119.914 -0.051 0.000 2.925 52 V HA 0.339 4.460 4.120 0.001 0.000 0.311 52 V C -0.053 175.990 176.094 -0.084 0.000 1.104 52 V CA -0.968 61.255 62.300 -0.129 0.000 0.954 52 V CB 2.117 33.731 31.823 -0.348 0.000 1.022 52 V HN 0.958 nan 8.190 nan 0.000 0.427 53 E N 2.123 122.277 120.200 -0.075 0.000 2.384 53 E HA 0.158 4.508 4.350 0.001 0.000 0.266 53 E C -0.846 175.737 176.600 -0.028 0.000 1.012 53 E CA -0.420 55.979 56.400 -0.001 0.000 0.901 53 E CB 0.322 29.987 29.700 -0.059 0.000 0.967 53 E HN 0.672 nan 8.360 nan 0.000 0.435 54 H N 3.336 122.365 119.070 -0.069 0.000 3.629 54 H HA 0.001 4.558 4.556 0.001 0.000 0.245 54 H C 0.404 175.643 175.328 -0.150 0.000 1.599 54 H CA 0.301 56.330 56.048 -0.032 0.000 1.557 54 H CB -0.626 29.139 29.762 0.005 0.000 1.823 54 H HN 0.542 nan 8.280 nan 0.000 0.614 55 M N -0.854 118.546 119.600 -0.334 0.000 2.576 55 M HA 0.350 4.831 4.480 0.001 0.000 0.322 55 M C -1.180 174.700 176.300 -0.700 0.000 1.184 55 M CA -0.158 54.837 55.300 -0.508 0.000 0.967 55 M CB 0.301 32.544 32.600 -0.595 0.000 1.372 55 M HN -0.046 nan 8.290 nan 0.000 0.509 56 F N 0.423 120.376 119.950 0.005 0.000 2.522 56 F HA 0.697 5.225 4.527 0.001 0.000 0.324 56 F C 0.200 176.016 175.800 0.026 0.000 1.077 56 F CA -1.034 56.978 58.000 0.021 0.000 0.944 56 F CB 2.000 41.035 39.000 0.058 0.000 1.175 56 F HN 0.076 nan 8.300 nan 0.000 0.468 57 S N 4.068 119.891 115.700 0.204 0.000 2.672 57 S HA 0.569 5.040 4.470 0.001 0.000 0.291 57 S C -2.933 171.750 174.600 0.138 0.000 1.145 57 S CA -1.546 56.729 58.200 0.125 0.000 1.013 57 S CB 1.249 64.479 63.200 0.051 0.000 1.017 57 S HN 0.324 nan 8.310 nan 0.000 0.487 58 P HA 0.160 nan 4.420 nan 0.000 0.272 58 P C 0.680 178.052 177.300 0.120 0.000 1.240 58 P CA -0.296 62.858 63.100 0.090 0.000 0.791 58 P CB 0.661 32.392 31.700 0.053 0.000 0.978 59 S N -0.434 115.329 115.700 0.104 0.000 2.496 59 S HA 0.028 4.499 4.470 0.001 0.000 0.224 59 S C 1.018 175.666 174.600 0.080 0.000 0.996 59 S CA 0.043 58.323 58.200 0.134 0.000 0.927 59 S CB -1.112 62.165 63.200 0.129 0.000 0.774 59 S HN 0.732 nan 8.310 nan 0.000 0.524 60 C N 0.898 120.214 119.300 0.027 0.000 2.626 60 C HA 0.945 5.406 4.460 0.001 0.000 0.310 60 C C -0.366 174.567 174.990 -0.096 0.000 1.191 60 C CA -0.822 58.174 59.018 -0.035 0.000 1.517 60 C CB 1.081 28.807 27.740 -0.024 0.000 2.102 60 C HN 0.485 nan 8.230 nan 0.000 0.479 61 V N 0.890 120.683 119.914 -0.201 0.000 2.960 61 V HA 0.828 4.948 4.120 0.001 0.000 0.315 61 V C -0.022 175.917 176.094 -0.258 0.000 1.087 61 V CA -0.279 61.852 62.300 -0.283 0.000 0.982 61 V CB 1.478 32.954 31.823 -0.578 0.000 1.039 61 V HN 1.257 nan 8.190 nan 0.000 0.437 62 S N 2.819 118.389 115.700 -0.216 0.000 2.411 62 S HA 0.713 5.184 4.470 0.001 0.000 0.294 62 S C -0.683 173.801 174.600 -0.194 0.000 1.115 62 S CA -0.480 57.620 58.200 -0.166 0.000 1.071 62 S CB -0.789 62.346 63.200 -0.110 0.000 0.967 62 S HN 0.663 nan 8.310 nan 0.000 0.488 63 L N 4.277 125.385 121.223 -0.192 0.000 2.333 63 L HA 0.576 4.917 4.340 0.001 0.000 0.263 63 L C -0.604 176.180 176.870 -0.144 0.000 1.014 63 L CA -1.101 53.629 54.840 -0.184 0.000 0.820 63 L CB 1.817 43.735 42.059 -0.234 0.000 1.352 63 L HN 0.472 nan 8.230 nan 0.000 0.421 64 L N 2.972 124.125 121.223 -0.117 0.000 2.281 64 L HA 0.431 4.772 4.340 0.001 0.000 0.285 64 L C -0.237 176.545 176.870 -0.146 0.000 1.074 64 L CA -0.345 54.445 54.840 -0.083 0.000 0.817 64 L CB 0.434 42.478 42.059 -0.025 0.000 1.168 64 L HN 0.450 nan 8.230 nan 0.000 0.434 65 R N 1.966 122.390 120.500 -0.126 0.000 2.628 65 R HA 0.340 4.681 4.340 0.001 0.000 0.288 65 R C -1.141 175.189 176.300 0.051 0.000 0.980 65 R CA -0.685 55.319 56.100 -0.159 0.000 0.891 65 R CB 1.889 32.069 30.300 -0.199 0.000 1.188 65 R HN 0.579 nan 8.270 nan 0.000 0.450 66 c N 2.437 121.206 118.600 0.282 0.000 2.633 66 c HA 0.310 4.881 4.570 0.001 0.000 0.415 66 c C 0.581 174.665 174.090 -0.009 0.000 1.393 66 c CA 0.425 56.801 56.329 0.079 0.000 1.700 66 c CB -0.568 41.943 42.510 0.003 0.000 2.541 66 c HN 0.572 nan 8.230 nan 0.000 0.603 67 T N 2.032 116.547 114.554 -0.065 0.000 2.923 67 T HA 0.803 5.153 4.350 0.001 0.000 0.311 67 T C -0.189 174.428 174.700 -0.137 0.000 1.183 67 T CA -0.064 61.984 62.100 -0.087 0.000 1.020 67 T CB 1.986 70.812 68.868 -0.069 0.000 1.165 67 T HN 1.287 nan 8.240 nan 0.000 0.482 68 G N 0.386 109.093 108.800 -0.155 0.000 2.345 68 G HA2 0.415 4.376 3.960 0.001 0.000 0.310 68 G HA3 0.415 4.376 3.960 0.001 0.000 0.310 68 G C -0.673 174.090 174.900 -0.228 0.000 1.476 68 G CA -0.404 44.565 45.100 -0.218 0.000 0.978 68 G HN 1.227 nan 8.290 nan 0.000 0.656 69 C N -1.198 117.943 119.300 -0.264 0.000 2.349 69 C HA 0.779 5.239 4.460 0.001 0.000 0.361 69 C C 1.321 176.138 174.990 -0.287 0.000 1.189 69 C CA -0.404 58.479 59.018 -0.225 0.000 2.155 69 C CB 0.801 28.419 27.740 -0.204 0.000 2.336 69 C HN 0.988 nan 8.230 nan 0.000 0.540 70 c N 0.502 119.015 118.600 -0.145 0.000 3.255 70 c HA 0.571 5.142 4.570 0.001 0.000 0.282 70 c C 1.888 176.083 174.090 0.176 0.000 1.441 70 c CA 0.443 56.773 56.329 0.001 0.000 1.785 70 c CB -1.263 41.264 42.510 0.030 0.000 2.583 70 c HN 1.469 nan 8.230 nan 0.000 0.615 71 G N 1.878 110.721 108.800 0.072 0.000 2.189 71 G HA2 -0.247 3.714 3.960 0.001 0.000 0.267 71 G HA3 -0.247 3.714 3.960 0.001 0.000 0.267 71 G C -0.361 174.696 174.900 0.262 0.000 0.975 71 G CA 0.976 46.289 45.100 0.355 0.000 0.644 71 G HN 0.578 nan 8.290 nan 0.000 0.537 72 D N -1.608 118.889 120.400 0.161 0.000 2.970 72 D HA 0.605 5.246 4.640 0.001 0.000 0.230 72 D C 0.935 177.277 176.300 0.070 0.000 1.276 72 D CA 1.021 55.091 54.000 0.117 0.000 0.910 72 D CB 0.714 41.586 40.800 0.119 0.000 1.590 72 D HN 0.315 nan 8.370 nan 0.000 0.551 73 E N 2.261 122.493 120.200 0.053 0.000 2.209 73 E HA -0.213 4.138 4.350 0.001 0.000 0.196 73 E C 1.638 178.243 176.600 0.009 0.000 0.993 73 E CA 2.064 58.480 56.400 0.028 0.000 0.819 73 E CB -1.377 28.337 29.700 0.024 0.000 0.745 73 E HN 0.682 nan 8.360 nan 0.000 0.477 74 N N -0.010 118.698 118.700 0.013 0.000 2.354 74 N HA 0.263 5.004 4.740 0.001 0.000 0.179 74 N C 1.170 176.663 175.510 -0.028 0.000 1.021 74 N CA 1.000 54.042 53.050 -0.013 0.000 0.887 74 N CB -0.171 38.318 38.487 0.002 0.000 0.974 74 N HN 0.451 nan 8.380 nan 0.000 0.437 75 L N 0.695 121.931 121.223 0.022 0.000 2.343 75 L HA 0.458 4.799 4.340 0.001 0.000 0.275 75 L C -0.093 176.844 176.870 0.113 0.000 1.056 75 L CA -1.019 53.858 54.840 0.062 0.000 0.804 75 L CB 1.581 43.698 42.059 0.097 0.000 1.203 75 L HN 0.685 nan 8.230 nan 0.000 0.440 76 H N -0.730 118.324 119.070 -0.026 0.000 2.895 76 H HA 0.360 4.917 4.556 0.001 0.000 0.373 76 H C -1.174 174.107 175.328 -0.077 0.000 1.174 76 H CA -1.072 54.945 56.048 -0.052 0.000 1.144 76 H CB 1.693 31.432 29.762 -0.038 0.000 1.793 76 H HN 0.584 nan 8.280 nan 0.000 0.551 77 c N 3.776 122.291 118.600 -0.143 0.000 2.566 77 c HA 0.494 5.065 4.570 0.001 0.000 0.393 77 c C 0.421 174.307 174.090 -0.339 0.000 1.309 77 c CA 0.177 56.362 56.329 -0.240 0.000 1.801 77 c CB -1.532 40.842 42.510 -0.227 0.000 2.493 77 c HN 0.579 nan 8.230 nan 0.000 0.575 78 V N 4.947 124.676 119.914 -0.309 0.000 3.102 78 V HA 0.827 4.948 4.120 0.001 0.000 0.312 78 V C -2.751 173.194 176.094 -0.248 0.000 1.135 78 V CA -2.113 59.995 62.300 -0.320 0.000 1.022 78 V CB 1.980 33.598 31.823 -0.342 0.000 1.056 78 V HN 0.717 nan 8.190 nan 0.000 0.436 79 P HA 0.342 nan 4.420 nan 0.000 0.282 79 P C 0.307 177.490 177.300 -0.195 0.000 1.249 79 P CA -0.049 62.861 63.100 -0.317 0.000 0.806 79 P CB 1.816 33.150 31.700 -0.611 0.000 0.984 80 V N -1.804 118.030 119.914 -0.134 0.000 3.477 80 V HA 0.420 4.540 4.120 0.001 0.000 0.297 80 V C 0.386 176.438 176.094 -0.070 0.000 1.433 80 V CA 0.321 62.571 62.300 -0.083 0.000 1.052 80 V CB -0.405 31.387 31.823 -0.051 0.000 0.895 80 V HN 0.556 nan 8.190 nan 0.000 0.438 81 E N 0.967 121.115 120.200 -0.086 0.000 2.388 81 E HA 0.517 4.868 4.350 0.001 0.000 0.289 81 E C -0.973 175.592 176.600 -0.058 0.000 0.944 81 E CA 0.069 56.435 56.400 -0.057 0.000 0.792 81 E CB 2.317 31.998 29.700 -0.031 0.000 1.239 81 E HN 0.525 nan 8.360 nan 0.000 0.412 82 T N 0.222 114.756 114.554 -0.034 0.000 2.926 82 T HA 0.995 5.346 4.350 0.001 0.000 0.289 82 T C -0.242 174.472 174.700 0.023 0.000 1.054 82 T CA -0.112 61.996 62.100 0.013 0.000 1.015 82 T CB 1.973 70.853 68.868 0.022 0.000 1.167 82 T HN 0.533 nan 8.240 nan 0.000 0.526 83 A N 0.924 123.771 122.820 0.044 0.000 2.765 83 A HA 0.827 5.148 4.320 0.001 0.000 0.305 83 A C -1.378 176.226 177.584 0.033 0.000 1.229 83 A CA -1.026 51.028 52.037 0.028 0.000 0.653 83 A CB 0.728 19.742 19.000 0.023 0.000 1.375 83 A HN 0.852 nan 8.150 nan 0.000 0.540 84 N N -1.221 117.494 118.700 0.025 0.000 2.262 84 N HA 0.578 5.318 4.740 0.001 0.000 0.295 84 N C -2.035 173.497 175.510 0.037 0.000 1.161 84 N CA -0.282 52.785 53.050 0.028 0.000 0.767 84 N CB 2.330 40.821 38.487 0.008 0.000 1.499 84 N HN 0.687 nan 8.380 nan 0.000 0.476 85 V N 0.902 120.855 119.914 0.064 0.000 2.668 85 V HA 0.432 4.552 4.120 0.001 0.000 0.304 85 V C -0.963 175.202 176.094 0.119 0.000 1.071 85 V CA -0.188 62.157 62.300 0.075 0.000 0.894 85 V CB 1.872 33.734 31.823 0.066 0.000 1.008 85 V HN 0.681 nan 8.190 nan 0.000 0.425 86 T N 8.735 123.336 114.554 0.079 0.000 2.767 86 T HA 0.620 4.970 4.350 0.001 0.000 0.284 86 T C -0.278 174.486 174.700 0.107 0.000 0.973 86 T CA -0.159 61.985 62.100 0.073 0.000 0.996 86 T CB 0.914 69.797 68.868 0.025 0.000 0.927 86 T HN 0.658 nan 8.240 nan 0.000 0.456 87 M N 2.528 122.230 119.600 0.171 0.000 2.535 87 M HA 0.390 4.870 4.480 0.001 0.000 0.314 87 M C -0.240 176.157 176.300 0.161 0.000 1.153 87 M CA -0.807 54.598 55.300 0.175 0.000 0.924 87 M CB 2.615 35.362 32.600 0.245 0.000 1.710 87 M HN 0.460 nan 8.290 nan 0.000 0.451 88 Q N 2.911 122.792 119.800 0.135 0.000 2.360 88 Q HA 0.525 4.866 4.340 0.001 0.000 0.254 88 Q C -1.888 174.247 176.000 0.226 0.000 0.975 88 Q CA -0.430 55.470 55.803 0.161 0.000 0.912 88 Q CB 0.753 29.557 28.738 0.110 0.000 1.212 88 Q HN 0.552 nan 8.270 nan 0.000 0.452 89 L N 3.045 124.425 121.223 0.262 0.000 2.286 89 L HA 0.511 4.852 4.340 0.001 0.000 0.265 89 L C -0.926 176.097 176.870 0.255 0.000 1.012 89 L CA -0.846 54.159 54.840 0.276 0.000 0.818 89 L CB 1.422 43.654 42.059 0.288 0.000 1.337 89 L HN 0.599 nan 8.230 nan 0.000 0.438 90 L N 1.706 123.004 121.223 0.126 0.000 2.272 90 L HA 0.439 4.780 4.340 0.001 0.000 0.289 90 L C -0.280 176.554 176.870 -0.059 0.000 1.032 90 L CA -0.164 54.570 54.840 -0.176 0.000 0.810 90 L CB 0.622 42.506 42.059 -0.292 0.000 1.205 90 L HN 0.522 nan 8.230 nan 0.000 0.422 91 K N 5.966 126.301 120.400 -0.108 0.000 2.227 91 K HA 0.557 4.878 4.320 0.001 0.000 0.280 91 K C -1.249 175.230 176.600 -0.201 0.000 1.041 91 K CA -0.294 55.897 56.287 -0.160 0.000 0.905 91 K CB 0.563 32.997 32.500 -0.109 0.000 1.068 91 K HN 0.709 nan 8.250 nan 0.000 0.470 92 I N 5.614 126.046 120.570 -0.231 0.000 2.466 92 I HA 0.331 4.502 4.170 0.001 0.000 0.279 92 I C -0.333 175.678 176.117 -0.177 0.000 1.033 92 I CA -0.723 60.473 61.300 -0.173 0.000 1.123 92 I CB 1.434 39.356 38.000 -0.130 0.000 1.237 92 I HN 0.460 nan 8.210 nan 0.000 0.460 93 R N 4.123 124.533 120.500 -0.149 0.000 2.445 93 R HA 0.543 4.884 4.340 0.001 0.000 0.308 93 R C 0.204 176.450 176.300 -0.089 0.000 0.961 93 R CA -0.604 55.418 56.100 -0.129 0.000 0.862 93 R CB 1.918 32.143 30.300 -0.126 0.000 1.144 93 R HN 0.748 nan 8.270 nan 0.000 0.447 94 S N 1.072 116.726 115.700 -0.076 0.000 2.519 94 S HA 0.346 4.816 4.470 0.001 0.000 0.320 94 S C 1.108 175.678 174.600 -0.051 0.000 1.179 94 S CA 0.693 58.858 58.200 -0.057 0.000 1.173 94 S CB -0.256 62.914 63.200 -0.050 0.000 1.224 94 S HN 0.817 nan 8.310 nan 0.000 0.542 95 G N 2.638 111.410 108.800 -0.047 0.000 3.033 95 G HA2 -0.011 3.950 3.960 0.001 0.000 0.208 95 G HA3 -0.011 3.950 3.960 0.001 0.000 0.208 95 G C -0.393 174.484 174.900 -0.039 0.000 1.006 95 G CA -0.006 45.070 45.100 -0.040 0.000 0.808 95 G HN 0.649 nan 8.290 nan 0.000 0.499 96 D N -0.041 120.330 120.400 -0.049 0.000 2.374 96 D HA 0.631 5.271 4.640 0.001 0.000 0.239 96 D C 0.406 176.677 176.300 -0.049 0.000 0.991 96 D CA -0.839 53.133 54.000 -0.046 0.000 0.960 96 D CB 0.920 41.688 40.800 -0.053 0.000 1.284 96 D HN 0.534 nan 8.370 nan 0.000 0.512 97 R N -0.165 120.310 120.500 -0.041 0.000 2.441 97 R HA 0.524 4.865 4.340 0.001 0.000 0.284 97 R C -2.528 173.735 176.300 -0.062 0.000 1.070 97 R CA -1.493 54.582 56.100 -0.042 0.000 1.047 97 R CB -0.331 29.954 30.300 -0.026 0.000 1.016 97 R HN 0.088 nan 8.270 nan 0.000 0.477 98 P HA -0.038 nan 4.420 nan 0.000 0.266 98 P C -0.904 176.312 177.300 -0.140 0.000 1.186 98 P CA 0.219 63.242 63.100 -0.129 0.000 0.767 98 P CB 0.797 32.414 31.700 -0.139 0.000 0.820 99 S N 1.350 116.933 115.700 -0.194 0.000 2.543 99 S HA 0.444 4.915 4.470 0.001 0.000 0.271 99 S C -1.503 172.980 174.600 -0.197 0.000 1.148 99 S CA -0.584 57.534 58.200 -0.136 0.000 0.914 99 S CB 0.277 63.451 63.200 -0.043 0.000 1.096 99 S HN 0.172 nan 8.310 nan 0.000 0.471 100 Y N 2.435 122.759 120.300 0.041 0.000 2.309 100 Y HA 0.495 5.046 4.550 0.001 0.000 0.327 100 Y C 0.661 176.602 175.900 0.067 0.000 1.172 100 Y CA -0.134 58.001 58.100 0.059 0.000 1.280 100 Y CB 1.044 39.533 38.460 0.048 0.000 1.234 100 Y HN 0.470 nan 8.280 nan 0.000 0.512 101 V N -0.670 119.381 119.914 0.228 0.000 2.962 101 V HA 0.584 4.705 4.120 0.001 0.000 0.313 101 V C -0.920 175.269 176.094 0.159 0.000 1.099 101 V CA -1.392 61.012 62.300 0.173 0.000 0.971 101 V CB 2.130 34.056 31.823 0.172 0.000 1.028 101 V HN 0.707 nan 8.190 nan 0.000 0.430 102 E N 2.773 123.034 120.200 0.102 0.000 2.134 102 E HA 0.632 4.982 4.350 0.001 0.000 0.278 102 E C -1.276 175.327 176.600 0.004 0.000 0.959 102 E CA -0.410 56.030 56.400 0.066 0.000 0.783 102 E CB 1.915 31.641 29.700 0.043 0.000 1.095 102 E HN 0.580 nan 8.360 nan 0.000 0.399 103 L N 2.623 123.826 121.223 -0.033 0.000 2.341 103 L HA 0.397 4.738 4.340 0.001 0.000 0.278 103 L C -0.152 176.508 176.870 -0.351 0.000 1.005 103 L CA -0.687 53.993 54.840 -0.267 0.000 0.818 103 L CB 2.075 43.867 42.059 -0.444 0.000 1.259 103 L HN 0.446 nan 8.230 nan 0.000 0.418 104 T N 2.947 117.245 114.554 -0.427 0.000 2.767 104 T HA 0.568 4.919 4.350 0.001 0.000 0.288 104 T C -0.555 173.854 174.700 -0.485 0.000 0.963 104 T CA -0.102 61.824 62.100 -0.289 0.000 1.019 104 T CB 0.379 69.147 68.868 -0.167 0.000 0.923 104 T HN 0.103 nan 8.240 nan 0.000 0.468 105 F N 1.041 120.928 119.950 -0.105 0.000 2.523 105 F HA 0.551 5.078 4.527 0.001 0.000 0.329 105 F C 0.943 176.688 175.800 -0.091 0.000 1.061 105 F CA -1.062 56.864 58.000 -0.122 0.000 0.967 105 F CB 1.482 40.409 39.000 -0.121 0.000 1.218 105 F HN 0.406 nan 8.300 nan 0.000 0.480 106 S N 1.443 117.209 115.700 0.111 0.000 2.548 106 S HA 0.315 4.786 4.470 0.001 0.000 0.277 106 S C -0.638 173.986 174.600 0.041 0.000 1.315 106 S CA -0.331 57.905 58.200 0.060 0.000 1.050 106 S CB 0.790 64.019 63.200 0.049 0.000 0.918 106 S HN 0.598 nan 8.310 nan 0.000 0.497 107 Q N 2.401 122.240 119.800 0.064 0.000 2.353 107 Q HA 0.384 4.724 4.340 0.001 0.000 0.268 107 Q C -1.416 174.687 176.000 0.171 0.000 1.045 107 Q CA -0.343 55.487 55.803 0.044 0.000 0.811 107 Q CB 1.342 30.102 28.738 0.036 0.000 1.305 107 Q HN 0.902 nan 8.270 nan 0.000 0.447 108 H N 2.844 121.898 119.070 -0.028 0.000 2.597 108 H HA 0.255 4.812 4.556 0.001 0.000 0.303 108 H C 0.409 175.717 175.328 -0.033 0.000 1.057 108 H CA -0.650 55.377 56.048 -0.035 0.000 1.261 108 H CB 1.230 30.963 29.762 -0.048 0.000 1.397 108 H HN 0.436 nan 8.280 nan 0.000 0.461 109 V N 3.760 123.715 119.914 0.069 0.000 2.500 109 V HA 0.017 4.138 4.120 0.001 0.000 0.243 109 V C 1.009 177.109 176.094 0.009 0.000 1.039 109 V CA 1.214 63.531 62.300 0.028 0.000 1.053 109 V CB -0.089 31.742 31.823 0.013 0.000 0.695 109 V HN 0.654 nan 8.190 nan 0.000 0.463 110 R N -1.544 118.948 120.500 -0.014 0.000 2.725 110 R HA 0.657 4.997 4.340 0.001 0.000 0.277 110 R C -1.705 174.563 176.300 -0.054 0.000 0.987 110 R CA -0.457 55.629 56.100 -0.023 0.000 0.901 110 R CB 2.152 32.442 30.300 -0.017 0.000 1.207 110 R HN 0.258 nan 8.270 nan 0.000 0.463 111 c N 0.564 119.132 118.600 -0.053 0.000 2.889 111 c HA 0.631 5.202 4.570 0.001 0.000 0.307 111 c C -0.578 173.467 174.090 -0.075 0.000 1.251 111 c CA -0.720 55.556 56.329 -0.089 0.000 1.593 111 c CB 2.054 44.504 42.510 -0.100 0.000 2.104 111 c HN 0.775 nan 8.230 nan 0.000 0.476 112 E N -0.417 119.725 120.200 -0.097 0.000 2.392 112 E HA 0.332 4.683 4.350 0.001 0.000 0.279 112 E C -1.542 175.007 176.600 -0.086 0.000 0.964 112 E CA -0.502 55.863 56.400 -0.059 0.000 0.777 112 E CB 1.852 31.547 29.700 -0.009 0.000 1.249 112 E HN 0.670 nan 8.360 nan 0.000 0.449 113 c N 2.216 120.790 118.600 -0.044 0.000 2.527 113 c HA 0.522 5.092 4.570 0.001 0.000 0.396 113 c C 0.075 174.201 174.090 0.060 0.000 1.289 113 c CA -0.356 55.965 56.329 -0.013 0.000 2.047 113 c CB -0.659 41.874 42.510 0.039 0.000 2.568 113 c HN 0.432 nan 8.230 nan 0.000 0.573 114 R N 2.223 122.791 120.500 0.114 0.000 2.764 114 R HA 0.465 4.805 4.340 0.001 0.000 0.270 114 R C -3.084 173.331 176.300 0.192 0.000 1.014 114 R CA -2.501 53.681 56.100 0.137 0.000 0.904 114 R CB 0.320 30.686 30.300 0.110 0.000 1.236 114 R HN 0.249 nan 8.270 nan 0.000 0.466 115 P HA -0.005 nan 4.420 nan 0.000 0.265 115 P C -0.167 177.048 177.300 -0.142 0.000 1.193 115 P CA -0.344 62.756 63.100 -0.001 0.000 0.765 115 P CB 0.372 32.075 31.700 0.005 0.000 0.823 116 L N 5.645 126.679 121.223 -0.314 0.000 2.540 116 L HA 0.051 4.392 4.340 0.001 0.000 0.276 116 L C 0.778 177.464 176.870 -0.307 0.000 1.212 116 L CA 0.691 55.171 54.840 -0.600 0.000 0.893 116 L CB -0.812 41.030 42.059 -0.362 0.000 1.138 116 L HN 0.484 nan 8.230 nan 0.000 0.491 117 R N 0.000 120.341 120.500 -0.264 0.000 2.786 117 R HA 0.000 4.341 4.340 0.001 0.000 0.208 117 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 117 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535