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 1r1u_1_D DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPKE 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.501 175.510 -0.015 0.000 1.280 9 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 9 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 10 T N 1.062 115.609 114.554 -0.013 0.000 2.857 10 T HA -0.068 4.286 4.350 0.005 0.000 0.266 10 T C 1.145 175.835 174.700 -0.016 0.000 1.048 10 T CA 0.996 63.089 62.100 -0.011 0.000 1.139 10 T CB -0.062 68.801 68.868 -0.008 0.000 0.874 10 T HN 0.473 nan 8.240 nan 0.000 0.455 11 D N 1.129 121.516 120.400 -0.021 0.000 2.092 11 D HA -0.098 4.545 4.640 0.005 0.000 0.193 11 D C 2.270 178.547 176.300 -0.038 0.000 0.994 11 D CA 1.411 55.394 54.000 -0.028 0.000 0.828 11 D CB -0.252 40.529 40.800 -0.032 0.000 0.963 11 D HN 0.298 nan 8.370 nan 0.000 0.450 12 T N 1.368 115.897 114.554 -0.041 0.000 2.665 12 T HA -0.140 4.213 4.350 0.005 0.000 0.268 12 T C 2.158 176.829 174.700 -0.048 0.000 1.035 12 T CA 0.800 62.869 62.100 -0.052 0.000 1.151 12 T CB -0.284 68.556 68.868 -0.048 0.000 0.862 12 T HN 0.177 nan 8.240 nan 0.000 0.438 13 L N 0.488 121.693 121.223 -0.029 0.000 2.217 13 L HA -0.002 4.342 4.340 0.005 0.000 0.211 13 L C 2.849 179.711 176.870 -0.014 0.000 1.107 13 L CA 0.849 55.680 54.840 -0.015 0.000 0.783 13 L CB -0.524 41.536 42.059 0.002 0.000 0.919 13 L HN 0.153 nan 8.230 nan 0.000 0.442 14 E N 0.731 120.921 120.200 -0.017 0.000 2.051 14 E HA -0.178 4.175 4.350 0.005 0.000 0.192 14 E C 2.292 178.874 176.600 -0.030 0.000 0.991 14 E CA 1.167 57.558 56.400 -0.015 0.000 0.799 14 E CB -0.127 29.565 29.700 -0.014 0.000 0.748 14 E HN 0.437 nan 8.360 nan 0.000 0.449 15 R N 0.535 121.005 120.500 -0.050 0.000 2.096 15 R HA -0.100 4.244 4.340 0.005 0.000 0.235 15 R C 2.578 178.808 176.300 -0.116 0.000 1.127 15 R CA 1.448 57.503 56.100 -0.075 0.000 0.968 15 R CB -0.478 29.766 30.300 -0.092 0.000 0.861 15 R HN 0.206 nan 8.270 nan 0.000 0.440 16 V N -1.556 118.278 119.914 -0.133 0.000 2.379 16 V HA -0.152 3.972 4.120 0.005 0.000 0.245 16 V C 1.904 177.863 176.094 -0.224 0.000 1.044 16 V CA 2.000 64.148 62.300 -0.253 0.000 1.036 16 V CB -0.930 30.754 31.823 -0.232 0.000 0.664 16 V HN 0.130 nan 8.190 nan 0.000 0.453 17 T N 0.526 115.054 114.554 -0.044 0.000 2.597 17 T HA -0.297 4.056 4.350 0.005 0.000 0.267 17 T C 1.777 176.493 174.700 0.027 0.000 1.053 17 T CA 2.595 64.722 62.100 0.046 0.000 1.165 17 T CB -0.473 68.421 68.868 0.044 0.000 0.863 17 T HN 0.707 nan 8.240 nan 0.000 0.427 18 E N 0.280 120.473 120.200 -0.012 0.000 2.065 18 E HA -0.142 4.212 4.350 0.005 0.000 0.201 18 E C 2.209 178.798 176.600 -0.017 0.000 1.016 18 E CA 1.335 57.731 56.400 -0.006 0.000 0.818 18 E CB -0.347 29.346 29.700 -0.012 0.000 0.749 18 E HN 0.479 nan 8.360 nan 0.000 0.453 19 I N 0.079 120.593 120.570 -0.093 0.000 2.118 19 I HA -0.306 3.868 4.170 0.005 0.000 0.241 19 I C 2.072 178.160 176.117 -0.049 0.000 1.070 19 I CA 1.225 62.442 61.300 -0.138 0.000 1.327 19 I CB -0.327 37.491 38.000 -0.303 0.000 1.034 19 I HN 0.107 nan 8.210 nan 0.000 0.405 20 F N 1.182 121.139 119.950 0.013 0.000 2.186 20 F HA -0.124 4.404 4.527 0.002 0.000 0.299 20 F C 2.443 178.251 175.800 0.013 0.000 1.090 20 F CA 1.093 59.099 58.000 0.011 0.000 1.307 20 F CB -0.827 38.176 39.000 0.005 0.000 1.019 20 F HN -0.044 nan 8.300 nan 0.000 0.489 21 K N 0.135 120.644 120.400 0.181 0.000 2.063 21 K HA -0.156 4.167 4.320 0.005 0.000 0.208 21 K C 2.317 178.969 176.600 0.087 0.000 1.048 21 K CA 1.382 57.734 56.287 0.108 0.000 0.928 21 K CB -0.587 31.958 32.500 0.075 0.000 0.713 21 K HN 0.209 nan 8.250 nan 0.000 0.442 22 A N 1.171 124.035 122.820 0.073 0.000 1.978 22 A HA -0.126 4.197 4.320 0.005 0.000 0.220 22 A C 2.004 179.628 177.584 0.067 0.000 1.170 22 A CA 1.330 53.400 52.037 0.056 0.000 0.636 22 A CB -0.453 18.569 19.000 0.035 0.000 0.810 22 A HN 0.190 nan 8.150 nan 0.000 0.448 23 L N -0.742 120.541 121.223 0.099 0.000 2.509 23 L HA 0.103 4.447 4.340 0.005 0.000 0.222 23 L C 1.741 178.665 176.870 0.090 0.000 1.123 23 L CA 0.212 55.113 54.840 0.101 0.000 0.856 23 L CB 0.003 42.155 42.059 0.155 0.000 0.985 23 L HN 0.419 nan 8.230 nan 0.000 0.456 24 G N 0.444 109.298 108.800 0.090 0.000 3.102 24 G HA2 0.165 4.128 3.960 0.005 0.000 0.264 24 G HA3 0.165 4.128 3.960 0.005 0.000 0.264 24 G C -0.912 174.029 174.900 0.069 0.000 0.788 24 G CA 0.194 45.336 45.100 0.071 0.000 2.029 24 G HN 0.274 nan 8.290 nan 0.000 0.608 25 D N -0.607 119.839 120.400 0.076 0.000 2.795 25 D HA 0.077 4.720 4.640 0.005 0.000 0.206 25 D C 0.482 176.855 176.300 0.121 0.000 1.278 25 D CA -0.755 53.302 54.000 0.095 0.000 0.839 25 D CB 0.518 41.365 40.800 0.078 0.000 1.700 25 D HN 0.020 nan 8.370 nan 0.000 0.549 26 Y N 4.204 124.509 120.300 0.007 0.000 2.081 26 Y HA -0.211 4.343 4.550 0.007 0.000 0.280 26 Y C 1.436 177.336 175.900 -0.000 0.000 1.163 26 Y CA 1.928 60.029 58.100 0.002 0.000 1.135 26 Y CB -0.035 38.423 38.460 -0.003 0.000 0.970 26 Y HN 0.449 nan 8.280 nan 0.000 0.498 27 N N 0.226 119.016 118.700 0.151 0.000 2.270 27 N HA -0.098 4.646 4.740 0.005 0.000 0.181 27 N C 1.801 177.293 175.510 -0.030 0.000 1.016 27 N CA 1.202 54.266 53.050 0.023 0.000 0.870 27 N CB -0.302 38.239 38.487 0.088 0.000 0.979 27 N HN 0.467 nan 8.380 nan 0.000 0.431 28 R N 0.310 120.812 120.500 0.003 0.000 2.115 28 R HA 0.026 4.369 4.340 0.005 0.000 0.230 28 R C 1.762 178.042 176.300 -0.033 0.000 1.111 28 R CA 0.612 56.705 56.100 -0.011 0.000 0.976 28 R CB -0.094 30.214 30.300 0.015 0.000 0.870 28 R HN 0.162 nan 8.270 nan 0.000 0.445 29 I N 1.038 121.580 120.570 -0.046 0.000 2.179 29 I HA -0.240 3.933 4.170 0.005 0.000 0.242 29 I C 2.377 178.428 176.117 -0.111 0.000 1.088 29 I CA 1.339 62.600 61.300 -0.065 0.000 1.357 29 I CB -0.998 36.960 38.000 -0.071 0.000 1.051 29 I HN 0.149 nan 8.210 nan 0.000 0.409 30 R N 0.494 120.879 120.500 -0.191 0.000 2.113 30 R HA -0.202 4.141 4.340 0.005 0.000 0.244 30 R C 2.296 178.524 176.300 -0.119 0.000 1.142 30 R CA 1.599 57.584 56.100 -0.192 0.000 0.953 30 R CB -0.562 29.586 30.300 -0.253 0.000 0.860 30 R HN 0.370 nan 8.270 nan 0.000 0.438 31 I N 0.352 120.864 120.570 -0.096 0.000 2.252 31 I HA -0.272 3.901 4.170 0.005 0.000 0.245 31 I C 2.478 178.561 176.117 -0.056 0.000 1.102 31 I CA 1.023 62.275 61.300 -0.080 0.000 1.385 31 I CB -0.193 37.760 38.000 -0.078 0.000 1.064 31 I HN 0.156 nan 8.210 nan 0.000 0.414 32 M N -0.166 119.409 119.600 -0.042 0.000 2.175 32 M HA -0.173 4.310 4.480 0.005 0.000 0.264 32 M C 2.224 178.515 176.300 -0.016 0.000 1.063 32 M CA 1.487 56.778 55.300 -0.016 0.000 1.119 32 M CB -1.080 31.519 32.600 -0.001 0.000 1.377 32 M HN 0.254 nan 8.290 nan 0.000 0.415 33 E N 0.474 120.654 120.200 -0.033 0.000 2.107 33 E HA -0.161 4.193 4.350 0.005 0.000 0.191 33 E C 1.999 178.583 176.600 -0.027 0.000 0.982 33 E CA 0.840 57.222 56.400 -0.029 0.000 0.809 33 E CB -0.086 29.585 29.700 -0.048 0.000 0.756 33 E HN 0.320 nan 8.360 nan 0.000 0.459 34 L N 0.757 121.955 121.223 -0.043 0.000 2.056 34 L HA -0.121 4.222 4.340 0.005 0.000 0.207 34 L C 2.164 179.026 176.870 -0.013 0.000 1.078 34 L CA 1.242 56.058 54.840 -0.041 0.000 0.749 34 L CB -0.715 41.295 42.059 -0.082 0.000 0.901 34 L HN 0.114 nan 8.230 nan 0.000 0.433 35 L N -0.260 120.958 121.223 -0.007 0.000 2.275 35 L HA -0.080 4.264 4.340 0.005 0.000 0.215 35 L C 2.727 179.612 176.870 0.025 0.000 1.119 35 L CA 1.735 56.588 54.840 0.021 0.000 0.790 35 L CB -1.165 40.912 42.059 0.031 0.000 0.919 35 L HN 0.604 nan 8.230 nan 0.000 0.443 36 S N -2.450 113.260 115.700 0.015 0.000 2.489 36 S HA -0.038 4.436 4.470 0.005 0.000 0.228 36 S C 1.794 176.404 174.600 0.018 0.000 0.995 36 S CA 0.789 58.999 58.200 0.017 0.000 0.934 36 S CB -0.329 62.880 63.200 0.015 0.000 0.771 36 S HN 0.156 nan 8.310 nan 0.000 0.522 37 V N 0.450 120.376 119.914 0.019 0.000 2.426 37 V HA 0.267 4.390 4.120 0.005 0.000 0.242 37 V C 1.123 177.238 176.094 0.035 0.000 1.036 37 V CA 1.098 63.413 62.300 0.025 0.000 1.044 37 V CB -0.102 31.736 31.823 0.025 0.000 0.688 37 V HN 0.647 nan 8.190 nan 0.000 0.462 38 S N -0.336 115.392 115.700 0.047 0.000 2.570 38 S HA 0.263 4.737 4.470 0.005 0.000 0.286 38 S C -0.737 173.909 174.600 0.076 0.000 1.143 38 S CA -0.850 57.387 58.200 0.061 0.000 0.921 38 S CB 1.293 64.542 63.200 0.082 0.000 1.108 38 S HN 0.625 nan 8.310 nan 0.000 0.456 39 E N 3.112 123.353 120.200 0.069 0.000 2.461 39 E HA 0.492 4.845 4.350 0.005 0.000 0.263 39 E C 0.101 176.776 176.600 0.126 0.000 1.143 39 E CA -0.276 56.174 56.400 0.082 0.000 0.994 39 E CB 0.408 30.141 29.700 0.055 0.000 0.973 39 E HN 1.085 nan 8.360 nan 0.000 0.457 40 A N 1.199 124.109 122.820 0.151 0.000 2.590 40 A HA 0.426 4.749 4.320 0.005 0.000 0.294 40 A C -0.684 177.032 177.584 0.220 0.000 1.046 40 A CA -0.456 51.704 52.037 0.206 0.000 0.684 40 A CB 1.139 20.247 19.000 0.180 0.000 1.279 40 A HN 0.788 nan 8.150 nan 0.000 0.415 41 S N 0.412 116.242 115.700 0.218 0.000 2.617 41 S HA 0.473 4.946 4.470 0.005 0.000 0.269 41 S C 1.286 175.988 174.600 0.169 0.000 1.292 41 S CA -0.044 58.281 58.200 0.207 0.000 1.010 41 S CB 1.099 64.393 63.200 0.157 0.000 0.944 41 S HN 1.347 nan 8.310 nan 0.000 0.536 42 V N 2.379 122.386 119.914 0.155 0.000 2.250 42 V HA -0.219 3.904 4.120 0.005 0.000 0.250 42 V C 2.778 178.904 176.094 0.054 0.000 1.060 42 V CA 2.601 64.929 62.300 0.047 0.000 1.030 42 V CB -1.819 30.034 31.823 0.050 0.000 0.643 42 V HN 1.096 nan 8.190 nan 0.000 0.445 43 G N -1.201 107.653 108.800 0.089 0.000 2.442 43 G HA2 -0.363 3.600 3.960 0.005 0.000 0.219 43 G HA3 -0.363 3.600 3.960 0.005 0.000 0.219 43 G C 1.471 176.460 174.900 0.149 0.000 1.141 43 G CA 1.407 46.566 45.100 0.099 0.000 0.763 43 G HN 0.705 nan 8.290 nan 0.000 0.554 44 H N 0.456 119.567 119.070 0.068 0.000 2.436 44 H HA 0.200 4.759 4.556 0.005 0.000 0.294 44 H C 2.397 177.776 175.328 0.085 0.000 1.048 44 H CA 0.791 56.893 56.048 0.089 0.000 1.353 44 H CB -0.199 29.605 29.762 0.070 0.000 1.414 44 H HN 0.336 nan 8.280 nan 0.000 0.536 45 I N -0.476 120.004 120.570 -0.151 0.000 2.179 45 I HA -0.285 3.888 4.170 0.005 0.000 0.242 45 I C 2.711 178.763 176.117 -0.108 0.000 1.088 45 I CA 1.521 62.706 61.300 -0.191 0.000 1.357 45 I CB -0.550 37.374 38.000 -0.126 0.000 1.051 45 I HN 0.310 nan 8.210 nan 0.000 0.409 46 S N 0.028 115.709 115.700 -0.031 0.000 2.359 46 S HA -0.333 4.141 4.470 0.005 0.000 0.224 46 S C 2.203 176.819 174.600 0.027 0.000 1.035 46 S CA 2.102 60.304 58.200 0.003 0.000 1.018 46 S CB -0.410 62.809 63.200 0.032 0.000 0.876 46 S HN 0.589 nan 8.310 nan 0.000 0.448 47 H N 0.611 119.675 119.070 -0.009 0.000 2.293 47 H HA 0.009 4.568 4.556 0.005 0.000 0.300 47 H C 2.272 177.599 175.328 -0.003 0.000 1.082 47 H CA 2.433 58.492 56.048 0.018 0.000 1.308 47 H CB -0.781 29.027 29.762 0.077 0.000 1.375 47 H HN 0.444 nan 8.280 nan 0.000 0.495 48 Q N 0.066 119.760 119.800 -0.178 0.000 2.124 48 Q HA -0.029 4.314 4.340 0.005 0.000 0.202 48 Q C 1.851 177.736 176.000 -0.192 0.000 0.977 48 Q CA 1.826 57.487 55.803 -0.235 0.000 0.850 48 Q CB -0.103 28.496 28.738 -0.232 0.000 0.901 48 Q HN 0.628 nan 8.270 nan 0.000 0.429 49 L N -0.465 120.671 121.223 -0.146 0.000 2.616 49 L HA 0.208 4.552 4.340 0.005 0.000 0.229 49 L C 0.308 177.136 176.870 -0.069 0.000 1.110 49 L CA 0.086 54.864 54.840 -0.102 0.000 0.884 49 L CB -0.184 41.820 42.059 -0.092 0.000 1.115 49 L HN 0.394 nan 8.230 nan 0.000 0.481 50 N N 1.298 119.953 118.700 -0.075 0.000 2.708 50 N HA -0.176 4.568 4.740 0.005 0.000 0.255 50 N C -0.892 174.610 175.510 -0.014 0.000 1.046 50 N CA -0.099 52.928 53.050 -0.037 0.000 0.715 50 N CB -0.572 37.896 38.487 -0.031 0.000 0.895 50 N HN 0.233 nan 8.380 nan 0.000 0.545 51 L N 0.878 122.093 121.223 -0.014 0.000 2.370 51 L HA 0.461 4.804 4.340 0.005 0.000 0.266 51 L C 0.723 177.594 176.870 0.001 0.000 1.002 51 L CA -0.892 53.945 54.840 -0.005 0.000 0.818 51 L CB 1.860 43.912 42.059 -0.012 0.000 1.325 51 L HN 0.246 nan 8.230 nan 0.000 0.418 52 S N 0.591 116.294 115.700 0.005 0.000 2.584 52 S HA 0.115 4.588 4.470 0.005 0.000 0.270 52 S C 0.572 175.177 174.600 0.008 0.000 1.346 52 S CA -0.324 57.882 58.200 0.009 0.000 1.018 52 S CB 1.130 64.334 63.200 0.007 0.000 0.899 52 S HN 0.737 nan 8.310 nan 0.000 0.542 53 Q N 1.054 120.862 119.800 0.014 0.000 2.172 53 Q HA -0.075 4.268 4.340 0.005 0.000 0.200 53 Q C 2.506 178.513 176.000 0.012 0.000 0.964 53 Q CA 1.377 57.187 55.803 0.012 0.000 0.855 53 Q CB -0.315 28.436 28.738 0.022 0.000 0.918 53 Q HN 1.000 nan 8.270 nan 0.000 0.444 54 S N 0.999 116.709 115.700 0.017 0.000 2.383 54 S HA -0.189 4.285 4.470 0.005 0.000 0.227 54 S C 1.742 176.366 174.600 0.040 0.000 1.026 54 S CA 1.351 59.567 58.200 0.027 0.000 0.981 54 S CB -0.314 62.898 63.200 0.020 0.000 0.818 54 S HN 0.278 nan 8.310 nan 0.000 0.472 55 N N 1.965 120.678 118.700 0.022 0.000 2.039 55 N HA -0.084 4.659 4.740 0.005 0.000 0.193 55 N C 1.677 177.212 175.510 0.040 0.000 1.044 55 N CA 1.910 54.978 53.050 0.030 0.000 0.847 55 N CB -1.072 37.418 38.487 0.006 0.000 1.030 55 N HN 0.278 nan 8.380 nan 0.000 0.422 56 V N 0.570 120.482 119.914 -0.003 0.000 2.236 56 V HA -0.328 3.795 4.120 0.005 0.000 0.255 56 V C 2.380 178.423 176.094 -0.085 0.000 1.068 56 V CA 2.367 64.635 62.300 -0.053 0.000 1.044 56 V CB -1.092 30.689 31.823 -0.070 0.000 0.653 56 V HN 0.382 nan 8.190 nan 0.000 0.448 57 S N -1.520 114.146 115.700 -0.055 0.000 2.382 57 S HA -0.259 4.215 4.470 0.005 0.000 0.228 57 S C 1.866 176.441 174.600 -0.042 0.000 1.027 57 S CA 1.801 59.959 58.200 -0.070 0.000 0.991 57 S CB -0.519 62.676 63.200 -0.008 0.000 0.823 57 S HN 0.842 nan 8.310 nan 0.000 0.469 58 H N 1.512 120.551 119.070 -0.052 0.000 2.321 58 H HA -0.025 4.534 4.556 0.006 0.000 0.300 58 H C 2.234 177.535 175.328 -0.045 0.000 1.087 58 H CA 1.658 57.685 56.048 -0.035 0.000 1.319 58 H CB -0.016 29.733 29.762 -0.021 0.000 1.379 58 H HN 0.155 nan 8.280 nan 0.000 0.501 59 Q N 0.190 120.003 119.800 0.021 0.000 2.172 59 Q HA -0.062 4.281 4.340 0.005 0.000 0.200 59 Q C 2.638 178.573 176.000 -0.108 0.000 0.964 59 Q CA 0.891 56.684 55.803 -0.017 0.000 0.855 59 Q CB -0.183 28.560 28.738 0.009 0.000 0.918 59 Q HN 0.527 nan 8.270 nan 0.000 0.444 60 L N 0.569 121.692 121.223 -0.167 0.000 2.156 60 L HA -0.124 4.219 4.340 0.005 0.000 0.208 60 L C 2.530 179.319 176.870 -0.135 0.000 1.095 60 L CA 1.026 55.727 54.840 -0.233 0.000 0.770 60 L CB -0.292 41.438 42.059 -0.549 0.000 0.914 60 L HN 0.186 nan 8.230 nan 0.000 0.439 61 K N 0.373 120.689 120.400 -0.140 0.000 2.097 61 K HA -0.221 4.102 4.320 0.005 0.000 0.205 61 K C 2.159 178.685 176.600 -0.124 0.000 1.050 61 K CA 1.160 57.381 56.287 -0.110 0.000 0.938 61 K CB -0.031 32.385 32.500 -0.140 0.000 0.718 61 K HN 0.085 nan 8.250 nan 0.000 0.442 62 L N 1.615 122.735 121.223 -0.171 0.000 2.046 62 L HA -0.103 4.240 4.340 0.005 0.000 0.208 62 L C 1.900 178.736 176.870 -0.056 0.000 1.077 62 L CA 1.547 56.317 54.840 -0.117 0.000 0.747 62 L CB -0.464 41.528 42.059 -0.112 0.000 0.896 62 L HN 0.232 nan 8.230 nan 0.000 0.432 63 L N -0.434 120.759 121.223 -0.050 0.000 2.093 63 L HA -0.214 4.129 4.340 0.005 0.000 0.208 63 L C 2.617 179.480 176.870 -0.013 0.000 1.085 63 L CA 1.657 56.486 54.840 -0.019 0.000 0.755 63 L CB -0.549 41.498 42.059 -0.019 0.000 0.904 63 L HN 0.322 nan 8.230 nan 0.000 0.435 64 K N 0.120 120.506 120.400 -0.023 0.000 2.211 64 K HA -0.154 4.170 4.320 0.005 0.000 0.203 64 K C 2.231 178.753 176.600 -0.130 0.000 1.050 64 K CA 1.358 57.610 56.287 -0.057 0.000 0.945 64 K CB 0.028 32.521 32.500 -0.011 0.000 0.732 64 K HN 0.325 nan 8.250 nan 0.000 0.451 65 S N -0.092 115.566 115.700 -0.070 0.000 2.481 65 S HA -0.069 4.405 4.470 0.005 0.000 0.231 65 S C 1.373 176.004 174.600 0.051 0.000 0.996 65 S CA 0.755 58.930 58.200 -0.042 0.000 0.942 65 S CB -0.010 63.175 63.200 -0.026 0.000 0.768 65 S HN 0.204 nan 8.310 nan 0.000 0.520 66 V N -2.584 117.376 119.914 0.077 0.000 3.006 66 V HA 0.452 4.575 4.120 0.005 0.000 0.357 66 V C 0.145 176.387 176.094 0.247 0.000 1.377 66 V CA -0.653 61.749 62.300 0.170 0.000 1.198 66 V CB -1.930 29.929 31.823 0.060 0.000 1.216 66 V HN 0.605 nan 8.190 nan 0.000 0.520 67 H N -0.134 118.931 119.070 -0.008 0.000 2.713 67 H HA -0.165 4.394 4.556 0.005 0.000 0.311 67 H C 0.826 176.155 175.328 0.003 0.000 1.175 67 H CA 1.041 57.089 56.048 -0.000 0.000 1.143 67 H CB -1.269 28.489 29.762 -0.005 0.000 1.434 67 H HN 0.496 nan 8.280 nan 0.000 0.418 68 L N -0.076 121.195 121.223 0.080 0.000 2.463 68 L HA 0.128 4.471 4.340 0.005 0.000 0.219 68 L C 1.126 178.027 176.870 0.053 0.000 1.088 68 L CA 0.585 55.460 54.840 0.058 0.000 0.849 68 L CB 0.778 42.860 42.059 0.038 0.000 1.012 68 L HN 0.216 nan 8.230 nan 0.000 0.468 69 V N -2.443 117.501 119.914 0.050 0.000 3.007 69 V HA 0.575 4.699 4.120 0.005 0.000 0.311 69 V C -0.940 175.191 176.094 0.062 0.000 1.120 69 V CA -0.845 61.501 62.300 0.078 0.000 0.980 69 V CB 2.023 33.921 31.823 0.125 0.000 1.033 69 V HN 0.234 nan 8.190 nan 0.000 0.429 70 K N 2.828 123.259 120.400 0.051 0.000 2.378 70 K HA 1.013 5.336 4.320 0.005 0.000 0.244 70 K C -0.799 175.719 176.600 -0.136 0.000 1.039 70 K CA -0.609 55.661 56.287 -0.027 0.000 0.863 70 K CB 2.533 35.009 32.500 -0.040 0.000 1.326 70 K HN 1.550 nan 8.250 nan 0.000 0.460 71 A N 0.844 123.501 122.820 -0.272 0.000 2.486 71 A HA 0.619 4.942 4.320 0.005 0.000 0.300 71 A C -1.614 175.789 177.584 -0.301 0.000 1.048 71 A CA -0.780 50.936 52.037 -0.536 0.000 0.696 71 A CB 1.786 20.233 19.000 -0.921 0.000 1.278 71 A HN 0.729 nan 8.150 nan 0.000 0.405 72 K N 1.520 121.762 120.400 -0.264 0.000 2.513 72 K HA 0.398 4.722 4.320 0.005 0.000 0.251 72 K C -0.750 175.778 176.600 -0.121 0.000 0.939 72 K CA -0.601 55.597 56.287 -0.148 0.000 0.793 72 K CB 1.646 34.085 32.500 -0.101 0.000 1.241 72 K HN 0.758 nan 8.250 nan 0.000 0.431 73 R N 3.563 124.011 120.500 -0.087 0.000 2.399 73 R HA 0.035 4.378 4.340 0.005 0.000 0.324 73 R C -0.736 175.540 176.300 -0.040 0.000 1.030 73 R CA 0.539 56.605 56.100 -0.057 0.000 0.984 73 R CB 0.453 30.728 30.300 -0.042 0.000 0.961 73 R HN 0.574 nan 8.270 nan 0.000 0.433 74 Q N 3.622 123.403 119.800 -0.031 0.000 2.464 74 Q HA 0.267 4.611 4.340 0.005 0.000 0.256 74 Q C 0.407 176.400 176.000 -0.011 0.000 1.020 74 Q CA -0.181 55.610 55.803 -0.020 0.000 0.716 74 Q CB 2.011 30.738 28.738 -0.017 0.000 1.230 74 Q HN 0.970 nan 8.270 nan 0.000 0.494 75 G N 2.279 111.073 108.800 -0.011 0.000 2.523 75 G HA2 -0.412 3.551 3.960 0.005 0.000 0.271 75 G HA3 -0.412 3.551 3.960 0.005 0.000 0.271 75 G C 0.641 175.538 174.900 -0.005 0.000 1.146 75 G CA 0.589 45.684 45.100 -0.007 0.000 0.961 75 G HN 0.548 nan 8.290 nan 0.000 0.549 76 Q N 0.442 120.242 119.800 -0.000 0.000 1.857 76 Q HA 0.110 4.453 4.340 0.005 0.000 0.237 76 Q C 2.402 178.406 176.000 0.005 0.000 1.004 76 Q CA 2.439 58.245 55.803 0.004 0.000 0.881 76 Q CB -0.323 28.420 28.738 0.008 0.000 0.946 76 Q HN 0.958 nan 8.270 nan 0.000 0.421 77 S N -1.132 114.577 115.700 0.013 0.000 2.713 77 S HA 0.518 4.991 4.470 0.005 0.000 0.296 77 S C -0.072 174.535 174.600 0.011 0.000 1.114 77 S CA -0.977 57.236 58.200 0.022 0.000 0.997 77 S CB 0.939 64.166 63.200 0.045 0.000 1.249 77 S HN 0.137 nan 8.310 nan 0.000 0.534 78 M N 1.425 121.037 119.600 0.020 0.000 2.318 78 M HA 0.487 4.970 4.480 0.005 0.000 0.347 78 M C -0.871 175.408 176.300 -0.034 0.000 1.175 78 M CA -0.403 54.863 55.300 -0.057 0.000 1.075 78 M CB 0.936 33.471 32.600 -0.108 0.000 1.614 78 M HN 0.569 nan 8.290 nan 0.000 0.456 79 I N 3.063 123.560 120.570 -0.121 0.000 2.389 79 I HA 0.312 4.485 4.170 0.005 0.000 0.288 79 I C -0.895 175.123 176.117 -0.164 0.000 0.999 79 I CA -0.597 60.681 61.300 -0.038 0.000 1.129 79 I CB 1.269 39.267 38.000 -0.003 0.000 1.288 79 I HN 0.576 nan 8.210 nan 0.000 0.444 80 Y N 3.947 124.254 120.300 0.012 0.000 2.352 80 Y HA 0.446 4.999 4.550 0.004 0.000 0.326 80 Y C 0.782 176.684 175.900 0.004 0.000 1.166 80 Y CA 0.016 58.117 58.100 0.002 0.000 1.182 80 Y CB 1.845 40.304 38.460 -0.002 0.000 1.216 80 Y HN 0.611 nan 8.280 nan 0.000 0.474 81 S N 1.596 117.367 115.700 0.118 0.000 2.579 81 S HA 0.505 4.979 4.470 0.005 0.000 0.272 81 S C -1.577 173.065 174.600 0.071 0.000 1.141 81 S CA -1.058 57.187 58.200 0.075 0.000 0.843 81 S CB 1.206 64.422 63.200 0.027 0.000 1.122 81 S HN 0.380 nan 8.310 nan 0.000 0.468 82 L N 2.426 123.679 121.223 0.051 0.000 2.559 82 L HA 0.136 4.479 4.340 0.005 0.000 0.282 82 L C 1.666 178.556 176.870 0.033 0.000 1.232 82 L CA 0.630 55.495 54.840 0.041 0.000 0.885 82 L CB -0.273 41.803 42.059 0.029 0.000 1.131 82 L HN 1.043 nan 8.230 nan 0.000 0.498 83 D N 0.611 121.035 120.400 0.040 0.000 2.104 83 D HA -0.126 4.517 4.640 0.005 0.000 0.194 83 D C 0.165 176.479 176.300 0.023 0.000 0.994 83 D CA 2.047 56.071 54.000 0.040 0.000 0.830 83 D CB 0.352 41.194 40.800 0.069 0.000 0.959 83 D HN 0.807 nan 8.370 nan 0.000 0.452 84 D N -2.559 117.846 120.400 0.009 0.000 2.779 84 D HA -0.013 4.631 4.640 0.005 0.000 0.331 84 D C 0.673 176.914 176.300 -0.098 0.000 1.331 84 D CA -0.679 53.294 54.000 -0.046 0.000 0.866 84 D CB -0.251 40.523 40.800 -0.044 0.000 1.409 84 D HN 0.047 nan 8.370 nan 0.000 0.486 85 I N -0.066 120.375 120.570 -0.214 0.000 2.361 85 I HA -0.249 3.924 4.170 0.005 0.000 0.251 85 I C 1.633 177.630 176.117 -0.200 0.000 1.133 85 I CA 1.319 62.488 61.300 -0.217 0.000 1.413 85 I CB -0.139 37.705 38.000 -0.260 0.000 1.073 85 I HN 0.377 nan 8.210 nan 0.000 0.424 86 H N -0.892 118.185 119.070 0.013 0.000 2.353 86 H HA -0.150 4.406 4.556 0.001 0.000 0.300 86 H C 2.225 177.563 175.328 0.017 0.000 1.090 86 H CA 1.697 57.752 56.048 0.012 0.000 1.327 86 H CB -0.230 29.533 29.762 0.002 0.000 1.383 86 H HN 0.205 nan 8.280 nan 0.000 0.508 87 V N 0.825 120.804 119.914 0.109 0.000 2.323 87 V HA -0.218 3.905 4.120 0.005 0.000 0.244 87 V C 2.637 178.765 176.094 0.056 0.000 1.041 87 V CA 1.480 63.825 62.300 0.074 0.000 1.025 87 V CB -0.920 30.938 31.823 0.058 0.000 0.656 87 V HN 0.576 nan 8.190 nan 0.000 0.451 88 A N 0.025 122.863 122.820 0.030 0.000 1.883 88 A HA -0.251 4.072 4.320 0.005 0.000 0.217 88 A C 2.406 180.012 177.584 0.035 0.000 1.186 88 A CA 2.720 54.771 52.037 0.023 0.000 0.624 88 A CB -1.056 17.944 19.000 0.001 0.000 0.822 88 A HN 0.506 nan 8.150 nan 0.000 0.444 89 T N -0.265 114.313 114.554 0.039 0.000 2.674 89 T HA -0.195 4.159 4.350 0.005 0.000 0.265 89 T C 1.943 176.688 174.700 0.076 0.000 1.039 89 T CA 1.596 63.728 62.100 0.054 0.000 1.150 89 T CB -0.365 68.540 68.868 0.061 0.000 0.864 89 T HN 0.515 nan 8.240 nan 0.000 0.427 90 M N 0.458 120.114 119.600 0.095 0.000 2.113 90 M HA -0.206 4.277 4.480 0.005 0.000 0.255 90 M C 2.229 178.591 176.300 0.105 0.000 1.073 90 M CA 1.922 57.291 55.300 0.115 0.000 1.091 90 M CB -0.388 32.292 32.600 0.133 0.000 1.309 90 M HN 0.252 nan 8.290 nan 0.000 0.407 91 L N 0.583 121.859 121.223 0.088 0.000 1.994 91 L HA -0.193 4.150 4.340 0.005 0.000 0.208 91 L C 2.239 179.152 176.870 0.071 0.000 1.071 91 L CA 2.009 56.894 54.840 0.075 0.000 0.745 91 L CB -0.550 41.542 42.059 0.057 0.000 0.892 91 L HN 0.267 nan 8.230 nan 0.000 0.431 92 K N -1.142 119.298 120.400 0.065 0.000 2.147 92 K HA -0.160 4.163 4.320 0.005 0.000 0.205 92 K C 2.087 178.751 176.600 0.106 0.000 1.049 92 K CA 1.149 57.478 56.287 0.070 0.000 0.936 92 K CB -0.148 32.380 32.500 0.046 0.000 0.722 92 K HN 0.418 nan 8.250 nan 0.000 0.446 93 Q N 0.227 120.090 119.800 0.106 0.000 2.083 93 Q HA -0.051 4.292 4.340 0.005 0.000 0.198 93 Q C 2.326 178.421 176.000 0.158 0.000 0.969 93 Q CA 1.331 57.219 55.803 0.143 0.000 0.838 93 Q CB -0.225 28.581 28.738 0.113 0.000 0.900 93 Q HN 0.316 nan 8.270 nan 0.000 0.436 94 A N 1.629 124.511 122.820 0.103 0.000 1.865 94 A HA -0.193 4.130 4.320 0.005 0.000 0.217 94 A C 2.062 179.699 177.584 0.089 0.000 1.191 94 A CA 1.419 53.501 52.037 0.073 0.000 0.623 94 A CB -0.615 18.413 19.000 0.046 0.000 0.826 94 A HN 0.256 nan 8.150 nan 0.000 0.444 95 I N -0.469 120.152 120.570 0.084 0.000 2.208 95 I HA -0.238 3.935 4.170 0.005 0.000 0.245 95 I C 2.302 178.464 176.117 0.076 0.000 1.097 95 I CA 2.216 63.556 61.300 0.066 0.000 1.363 95 I CB -1.795 36.244 38.000 0.065 0.000 1.051 95 I HN 0.580 nan 8.210 nan 0.000 0.413 96 H N 0.139 119.239 119.070 0.051 0.000 2.321 96 H HA -0.222 4.342 4.556 0.013 0.000 0.300 96 H C 2.463 177.814 175.328 0.037 0.000 1.087 96 H CA 2.403 58.489 56.048 0.064 0.000 1.319 96 H CB -0.334 29.486 29.762 0.097 0.000 1.379 96 H HN 0.402 nan 8.280 nan 0.000 0.501 97 H N -0.253 118.733 119.070 -0.139 0.000 2.319 97 H HA -0.092 4.466 4.556 0.003 0.000 0.299 97 H C 2.115 177.160 175.328 -0.472 0.000 1.092 97 H CA 2.030 57.854 56.048 -0.374 0.000 1.302 97 H CB -0.473 29.180 29.762 -0.181 0.000 1.373 97 H HN 0.448 nan 8.280 nan 0.000 0.497 98 A N -0.112 122.612 122.820 -0.160 0.000 2.125 98 A HA -0.153 4.170 4.320 0.005 0.000 0.219 98 A C 2.121 179.582 177.584 -0.204 0.000 1.156 98 A CA 1.479 53.420 52.037 -0.160 0.000 0.671 98 A CB -0.280 18.694 19.000 -0.042 0.000 0.794 98 A HN 0.501 nan 8.150 nan 0.000 0.459 99 N N -0.397 118.160 118.700 -0.238 0.000 2.305 99 N HA -0.014 4.729 4.740 0.005 0.000 0.179 99 N C 0.798 176.185 175.510 -0.205 0.000 1.019 99 N CA 0.995 53.936 53.050 -0.183 0.000 0.869 99 N CB -0.326 38.089 38.487 -0.120 0.000 1.000 99 N HN 0.830 nan 8.380 nan 0.000 0.431 100 H N 0.592 119.464 119.070 -0.331 0.000 2.671 100 H HA 0.398 4.957 4.556 0.004 0.000 0.372 100 H C -2.490 172.711 175.328 -0.212 0.000 1.227 100 H CA -1.874 54.004 56.048 -0.284 0.000 1.426 100 H CB -0.747 28.803 29.762 -0.354 0.000 1.480 100 H HN -0.026 nan 8.280 nan 0.000 0.611 101 P HA 0.339 nan 4.420 nan 0.000 0.288 101 P C -1.490 175.880 177.300 0.116 0.000 1.267 101 P CA -0.859 62.288 63.100 0.079 0.000 0.815 101 P CB 0.925 32.636 31.700 0.018 0.000 0.989 102 K N 0.943 121.370 120.400 0.046 0.000 2.707 102 K HA 0.267 4.591 4.320 0.005 0.000 0.283 102 K C -0.184 176.425 176.600 0.015 0.000 1.105 102 K CA -0.716 55.596 56.287 0.042 0.000 1.018 102 K CB 1.655 34.183 32.500 0.046 0.000 1.315 102 K HN 0.387 nan 8.250 nan 0.000 0.495 103 E N 0.000 120.207 120.200 0.012 0.000 2.725 103 E HA 0.000 4.353 4.350 0.005 0.000 0.291 103 E CA 0.000 56.403 56.400 0.006 0.000 0.976 103 E CB 0.000 29.701 29.700 0.002 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440