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 1rgx_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSMPLCPIDE AIDKKIKQDF NSLFPNAIKN IGLNcWTVSS RGKLAScPEG DATA SEQUENCE TAVLScScGS AcGSWDIREE KVcHcQcARI DWTAARccKL QVAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 S N 1.291 116.989 115.700 -0.002 0.000 3.430 2 S HA -0.147 4.317 4.470 -0.009 0.000 0.442 2 S C 0.017 174.616 174.600 -0.002 0.000 0.845 2 S CA 1.366 59.565 58.200 -0.002 0.000 1.357 2 S CB -2.374 60.825 63.200 -0.002 0.000 0.925 2 S HN 1.435 nan 8.310 nan 0.000 0.642 3 M N -0.399 119.201 119.600 -0.001 0.000 2.450 3 M HA -0.128 4.347 4.480 -0.009 0.000 0.192 3 M C -2.095 174.204 176.300 -0.002 0.000 0.753 3 M CA 0.375 55.674 55.300 -0.001 0.000 0.532 3 M CB -2.326 30.273 32.600 -0.001 0.000 1.263 3 M HN 0.456 nan 8.290 nan 0.000 0.885 4 P HA 0.040 nan 4.420 nan 0.000 0.260 4 P C 0.694 177.993 177.300 -0.002 0.000 1.172 4 P CA 0.411 63.510 63.100 -0.002 0.000 0.760 4 P CB 0.604 32.303 31.700 -0.001 0.000 0.773 5 L N 2.194 123.416 121.223 -0.002 0.000 2.209 5 L HA 0.007 4.341 4.340 -0.009 0.000 0.207 5 L C 0.548 177.417 176.870 -0.002 0.000 1.094 5 L CA 0.990 55.829 54.840 -0.002 0.000 0.790 5 L CB 0.058 42.115 42.059 -0.003 0.000 0.932 5 L HN 0.364 nan 8.230 nan 0.000 0.447 6 C N 0.381 119.680 119.300 -0.002 0.000 2.248 6 C HA 0.285 4.739 4.460 -0.009 0.000 0.320 6 C C -1.096 173.894 174.990 -0.001 0.000 1.065 6 C CA -1.286 57.731 59.018 -0.002 0.000 1.558 6 C CB 0.037 27.776 27.740 -0.002 0.000 1.787 6 C HN 0.162 nan 8.230 nan 0.000 0.426 7 P HA -0.120 nan 4.420 nan 0.000 0.215 7 P C 1.642 178.943 177.300 0.001 0.000 1.153 7 P CA 1.396 64.497 63.100 0.001 0.000 0.853 7 P CB 0.119 31.819 31.700 0.001 0.000 0.788 8 I N -0.192 120.379 120.570 0.002 0.000 2.233 8 I HA -0.153 4.011 4.170 -0.009 0.000 0.243 8 I C 1.585 177.703 176.117 0.003 0.000 1.093 8 I CA 1.580 62.882 61.300 0.003 0.000 1.380 8 I CB -1.853 36.149 38.000 0.003 0.000 1.067 8 I HN -0.038 nan 8.210 nan 0.000 0.413 9 D N 1.042 121.443 120.400 0.001 0.000 2.123 9 D HA -0.189 4.445 4.640 -0.009 0.000 0.196 9 D C 2.200 178.500 176.300 -0.000 0.000 0.992 9 D CA 1.283 55.284 54.000 0.000 0.000 0.833 9 D CB -0.053 40.746 40.800 -0.002 0.000 0.954 9 D HN 0.399 nan 8.370 nan 0.000 0.455 10 E N 0.093 120.293 120.200 -0.001 0.000 2.072 10 E HA -0.137 4.207 4.350 -0.009 0.000 0.191 10 E C 2.203 178.804 176.600 0.001 0.000 0.985 10 E CA 0.800 57.199 56.400 -0.001 0.000 0.801 10 E CB -0.101 29.598 29.700 -0.002 0.000 0.750 10 E HN 0.255 nan 8.360 nan 0.000 0.452 11 A N 1.356 124.177 122.820 0.003 0.000 1.908 11 A HA -0.199 4.115 4.320 -0.009 0.000 0.218 11 A C 2.161 179.749 177.584 0.008 0.000 1.181 11 A CA 1.247 53.287 52.037 0.006 0.000 0.627 11 A CB -0.632 18.372 19.000 0.006 0.000 0.818 11 A HN 0.148 nan 8.150 nan 0.000 0.445 12 I N -0.525 120.049 120.570 0.008 0.000 2.252 12 I HA -0.219 3.946 4.170 -0.009 0.000 0.245 12 I C 2.314 178.438 176.117 0.011 0.000 1.102 12 I CA 1.692 62.998 61.300 0.010 0.000 1.385 12 I CB -0.431 37.574 38.000 0.009 0.000 1.064 12 I HN 0.354 nan 8.210 nan 0.000 0.414 13 D N 1.354 121.757 120.400 0.004 0.000 2.116 13 D HA -0.223 4.412 4.640 -0.009 0.000 0.193 13 D C 2.132 178.434 176.300 0.003 0.000 0.998 13 D CA 1.668 55.667 54.000 -0.001 0.000 0.836 13 D CB 0.036 40.831 40.800 -0.008 0.000 0.951 13 D HN 0.158 nan 8.370 nan 0.000 0.449 14 K N -0.164 120.239 120.400 0.006 0.000 2.148 14 K HA -0.118 4.196 4.320 -0.009 0.000 0.204 14 K C 2.202 178.814 176.600 0.021 0.000 1.050 14 K CA 0.763 57.056 56.287 0.010 0.000 0.942 14 K CB -0.036 32.469 32.500 0.008 0.000 0.724 14 K HN 0.107 nan 8.250 nan 0.000 0.446 15 K N 1.310 121.723 120.400 0.023 0.000 2.057 15 K HA -0.094 4.220 4.320 -0.009 0.000 0.206 15 K C 2.033 178.661 176.600 0.047 0.000 1.050 15 K CA 1.011 57.317 56.287 0.032 0.000 0.935 15 K CB -0.021 32.495 32.500 0.026 0.000 0.715 15 K HN 0.025 nan 8.250 nan 0.000 0.439 16 I N 1.209 121.805 120.570 0.045 0.000 2.127 16 I HA -0.336 3.829 4.170 -0.009 0.000 0.241 16 I C 2.273 178.447 176.117 0.096 0.000 1.075 16 I CA 1.544 62.883 61.300 0.065 0.000 1.334 16 I CB -0.174 37.849 38.000 0.039 0.000 1.040 16 I HN 0.153 nan 8.210 nan 0.000 0.405 17 K N 0.338 120.772 120.400 0.056 0.000 2.026 17 K HA -0.246 4.068 4.320 -0.009 0.000 0.208 17 K C 2.583 179.250 176.600 0.111 0.000 1.048 17 K CA 1.939 58.262 56.287 0.059 0.000 0.929 17 K CB -0.555 31.948 32.500 0.005 0.000 0.713 17 K HN 0.409 nan 8.250 nan 0.000 0.439 18 Q N 1.778 121.624 119.800 0.078 0.000 2.077 18 Q HA -0.261 4.073 4.340 -0.009 0.000 0.206 18 Q C 1.766 177.824 176.000 0.095 0.000 0.989 18 Q CA 2.362 58.210 55.803 0.075 0.000 0.853 18 Q CB -0.949 27.818 28.738 0.049 0.000 0.907 18 Q HN 0.337 nan 8.270 nan 0.000 0.418 19 D N -0.822 119.639 120.400 0.101 0.000 2.097 19 D HA -0.078 4.556 4.640 -0.009 0.000 0.195 19 D C 1.553 177.930 176.300 0.129 0.000 0.989 19 D CA 1.214 55.272 54.000 0.095 0.000 0.827 19 D CB -0.568 40.284 40.800 0.086 0.000 0.966 19 D HN 0.543 nan 8.370 nan 0.000 0.456 20 F N 1.640 121.617 119.950 0.044 0.000 2.161 20 F HA -0.205 4.316 4.527 -0.010 0.000 0.300 20 F C 1.745 177.599 175.800 0.090 0.000 1.089 20 F CA 1.160 59.202 58.000 0.070 0.000 1.282 20 F CB -0.108 38.917 39.000 0.041 0.000 1.010 20 F HN -0.119 nan 8.300 nan 0.000 0.485 21 N N -0.295 118.557 118.700 0.253 0.000 2.453 21 N HA -0.117 4.618 4.740 -0.009 0.000 0.183 21 N C 1.931 177.490 175.510 0.083 0.000 1.041 21 N CA 1.303 54.454 53.050 0.169 0.000 0.900 21 N CB -0.341 38.227 38.487 0.134 0.000 0.961 21 N HN 0.477 nan 8.380 nan 0.000 0.443 22 S N -0.920 114.809 115.700 0.048 0.000 2.502 22 S HA 0.140 4.605 4.470 -0.009 0.000 0.228 22 S C 1.710 176.294 174.600 -0.027 0.000 1.061 22 S CA -0.131 58.078 58.200 0.016 0.000 0.935 22 S CB -0.098 63.113 63.200 0.018 0.000 0.809 22 S HN -0.055 nan 8.310 nan 0.000 0.510 23 L N 1.055 122.241 121.223 -0.062 0.000 2.046 23 L HA 0.173 4.508 4.340 -0.009 0.000 0.208 23 L C 2.186 178.936 176.870 -0.200 0.000 1.077 23 L CA 1.460 56.228 54.840 -0.121 0.000 0.747 23 L CB -1.688 40.298 42.059 -0.121 0.000 0.896 23 L HN 0.361 nan 8.230 nan 0.000 0.432 24 F N 1.444 121.114 119.950 -0.466 0.000 2.051 24 F HA -0.139 4.381 4.527 -0.010 0.000 0.296 24 F C -0.305 175.363 175.800 -0.219 0.000 1.122 24 F CA 1.595 59.301 58.000 -0.491 0.000 1.201 24 F CB -1.458 37.106 39.000 -0.726 0.000 0.978 24 F HN 0.111 nan 8.300 nan 0.000 0.472 25 P HA -0.212 nan 4.420 nan 0.000 0.215 25 P C 1.279 178.515 177.300 -0.106 0.000 1.153 25 P CA 1.797 64.893 63.100 -0.006 0.000 0.853 25 P CB -0.315 31.423 31.700 0.063 0.000 0.788 26 N N -0.181 118.458 118.700 -0.102 0.000 2.244 26 N HA -0.130 4.605 4.740 -0.009 0.000 0.183 26 N C 1.527 176.952 175.510 -0.142 0.000 1.016 26 N CA 1.430 54.421 53.050 -0.099 0.000 0.866 26 N CB -0.252 38.192 38.487 -0.072 0.000 0.980 26 N HN -0.008 nan 8.380 nan 0.000 0.430 27 A N 1.078 123.767 122.820 -0.218 0.000 1.929 27 A HA 0.027 4.341 4.320 -0.009 0.000 0.216 27 A C 2.094 179.510 177.584 -0.280 0.000 1.176 27 A CA 0.477 52.367 52.037 -0.245 0.000 0.628 27 A CB -0.282 18.538 19.000 -0.300 0.000 0.816 27 A HN 0.261 nan 8.150 nan 0.000 0.444 28 I N 0.932 121.272 120.570 -0.383 0.000 2.614 28 I HA -0.207 3.957 4.170 -0.009 0.000 0.258 28 I C 2.395 178.414 176.117 -0.164 0.000 1.189 28 I CA 1.758 62.861 61.300 -0.328 0.000 1.462 28 I CB -0.943 36.818 38.000 -0.398 0.000 1.092 28 I HN 0.611 nan 8.210 nan 0.000 0.442 29 K N 0.959 121.282 120.400 -0.129 0.000 2.147 29 K HA -0.156 4.158 4.320 -0.009 0.000 0.205 29 K C 1.076 177.635 176.600 -0.069 0.000 1.049 29 K CA 1.375 57.615 56.287 -0.077 0.000 0.936 29 K CB -0.274 32.190 32.500 -0.061 0.000 0.722 29 K HN 0.267 nan 8.250 nan 0.000 0.446 30 N N 1.561 120.209 118.700 -0.086 0.000 2.362 30 N HA 0.098 4.832 4.740 -0.009 0.000 0.204 30 N C 0.085 175.559 175.510 -0.060 0.000 1.166 30 N CA 0.377 53.387 53.050 -0.067 0.000 0.831 30 N CB 0.116 38.561 38.487 -0.070 0.000 1.008 30 N HN 0.495 nan 8.380 nan 0.000 0.472 31 I N -3.106 117.425 120.570 -0.065 0.000 2.509 31 I HA 0.798 4.962 4.170 -0.009 0.000 0.293 31 I C -0.004 176.098 176.117 -0.026 0.000 1.020 31 I CA -0.832 60.441 61.300 -0.046 0.000 1.088 31 I CB 2.176 40.139 38.000 -0.061 0.000 1.267 31 I HN -0.195 nan 8.210 nan 0.000 0.430 32 G N 5.615 114.410 108.800 -0.007 0.000 2.870 32 G HA2 0.597 4.551 3.960 -0.009 0.000 0.299 32 G HA3 0.597 4.551 3.960 -0.009 0.000 0.299 32 G C -1.580 173.330 174.900 0.017 0.000 1.324 32 G CA -1.082 44.020 45.100 0.003 0.000 0.808 32 G HN 0.622 nan 8.290 nan 0.000 0.535 33 L N 1.346 122.582 121.223 0.021 0.000 2.265 33 L HA 0.382 4.716 4.340 -0.009 0.000 0.289 33 L C 0.115 177.017 176.870 0.053 0.000 1.033 33 L CA -0.498 54.358 54.840 0.028 0.000 0.814 33 L CB 1.458 43.525 42.059 0.014 0.000 1.203 33 L HN 0.549 nan 8.230 nan 0.000 0.423 34 N N 3.198 121.951 118.700 0.088 0.000 2.462 34 N HA 0.360 5.094 4.740 -0.009 0.000 0.242 34 N C -1.231 174.403 175.510 0.208 0.000 1.010 34 N CA -0.507 52.648 53.050 0.175 0.000 0.939 34 N CB 0.719 39.345 38.487 0.231 0.000 1.127 34 N HN 0.542 nan 8.380 nan 0.000 0.509 35 c N 3.417 122.132 118.600 0.191 0.000 2.561 35 c HA 0.722 5.286 4.570 -0.009 0.000 0.319 35 c C -0.756 173.500 174.090 0.277 0.000 1.198 35 c CA -0.699 55.670 56.329 0.066 0.000 1.665 35 c CB -0.096 42.406 42.510 -0.014 0.000 2.258 35 c HN 0.978 nan 8.230 nan 0.000 0.493 36 W N 0.143 121.429 121.300 -0.023 0.000 2.959 36 W HA 0.692 5.349 4.660 -0.006 0.000 0.358 36 W C -1.265 175.234 176.519 -0.034 0.000 1.228 36 W CA -0.630 56.698 57.345 -0.028 0.000 1.183 36 W CB 0.309 29.753 29.460 -0.026 0.000 1.467 36 W HN 0.424 nan 8.180 nan 0.000 0.578 37 T N 1.811 116.478 114.554 0.187 0.000 2.823 37 T HA 0.571 4.915 4.350 -0.009 0.000 0.279 37 T C -1.133 173.662 174.700 0.159 0.000 0.998 37 T CA -0.557 61.575 62.100 0.053 0.000 0.994 37 T CB 1.607 70.485 68.868 0.015 0.000 0.960 37 T HN 0.400 nan 8.240 nan 0.000 0.448 38 V N 3.181 123.138 119.914 0.072 0.000 2.357 38 V HA 0.487 4.601 4.120 -0.009 0.000 0.284 38 V C -0.040 176.080 176.094 0.043 0.000 1.018 38 V CA -0.593 61.766 62.300 0.098 0.000 0.841 38 V CB 1.559 33.445 31.823 0.105 0.000 0.991 38 V HN 0.970 nan 8.190 nan 0.000 0.437 39 S N 3.023 118.742 115.700 0.031 0.000 2.537 39 S HA 0.794 5.258 4.470 -0.009 0.000 0.301 39 S C -0.296 174.330 174.600 0.045 0.000 1.092 39 S CA -0.557 57.655 58.200 0.020 0.000 1.048 39 S CB 1.871 65.022 63.200 -0.080 0.000 1.053 39 S HN 0.759 nan 8.310 nan 0.000 0.501 40 S N 0.902 116.659 115.700 0.095 0.000 2.537 40 S HA 0.478 4.943 4.470 -0.009 0.000 0.270 40 S C -1.153 173.540 174.600 0.155 0.000 1.142 40 S CA -0.883 57.375 58.200 0.097 0.000 0.870 40 S CB 0.745 63.996 63.200 0.086 0.000 1.112 40 S HN 0.557 nan 8.310 nan 0.000 0.466 41 R N 1.620 122.194 120.500 0.123 0.000 2.694 41 R HA 0.549 4.883 4.340 -0.009 0.000 0.268 41 R C 1.170 177.539 176.300 0.114 0.000 1.061 41 R CA 1.148 57.334 56.100 0.142 0.000 1.133 41 R CB -0.173 30.186 30.300 0.099 0.000 1.020 41 R HN 1.223 nan 8.270 nan 0.000 0.475 42 G N 1.383 110.245 108.800 0.104 0.000 2.615 42 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.218 42 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.218 42 G C 0.029 174.967 174.900 0.063 0.000 1.339 42 G CA -0.034 45.109 45.100 0.071 0.000 0.884 42 G HN 0.552 nan 8.290 nan 0.000 0.559 43 K N -0.483 119.956 120.400 0.065 0.000 2.374 43 K HA 0.375 4.689 4.320 -0.009 0.000 0.196 43 K C 0.503 177.169 176.600 0.110 0.000 1.023 43 K CA 0.275 56.598 56.287 0.060 0.000 1.103 43 K CB 0.294 32.851 32.500 0.094 0.000 0.848 43 K HN 0.352 nan 8.250 nan 0.000 0.528 44 L N 0.556 121.844 121.223 0.109 0.000 2.386 44 L HA 0.616 4.951 4.340 -0.009 0.000 0.271 44 L C -1.025 175.893 176.870 0.080 0.000 0.993 44 L CA -1.027 53.879 54.840 0.108 0.000 0.819 44 L CB 2.130 44.249 42.059 0.101 0.000 1.294 44 L HN -0.159 nan 8.230 nan 0.000 0.414 45 A N 1.536 124.394 122.820 0.063 0.000 2.408 45 A HA 0.773 5.087 4.320 -0.009 0.000 0.295 45 A C -0.612 176.987 177.584 0.025 0.000 1.040 45 A CA -0.494 51.571 52.037 0.047 0.000 0.707 45 A CB 1.798 20.826 19.000 0.047 0.000 1.235 45 A HN 0.644 nan 8.150 nan 0.000 0.418 46 S N 0.390 116.107 115.700 0.029 0.000 2.578 46 S HA 0.702 5.167 4.470 -0.009 0.000 0.301 46 S C -0.121 174.486 174.600 0.013 0.000 1.091 46 S CA -0.668 57.542 58.200 0.018 0.000 1.032 46 S CB 1.162 64.379 63.200 0.029 0.000 1.064 46 S HN 0.823 nan 8.310 nan 0.000 0.508 47 c N 3.708 122.300 118.600 -0.013 0.000 2.405 47 c HA 0.651 5.216 4.570 -0.009 0.000 0.365 47 c C -1.856 172.253 174.090 0.032 0.000 1.233 47 c CA -1.105 55.209 56.329 -0.025 0.000 2.230 47 c CB 0.496 42.937 42.510 -0.115 0.000 2.443 47 c HN 0.732 nan 8.230 nan 0.000 0.556 48 P HA 0.129 nan 4.420 nan 0.000 0.274 48 P C -0.424 176.928 177.300 0.087 0.000 1.246 48 P CA -0.032 63.139 63.100 0.119 0.000 0.795 48 P CB 0.434 32.259 31.700 0.209 0.000 1.006 49 E N 0.140 120.384 120.200 0.073 0.000 2.437 49 E HA 0.164 4.509 4.350 -0.009 0.000 0.263 49 E C 1.436 178.078 176.600 0.071 0.000 1.030 49 E CA 1.147 57.580 56.400 0.055 0.000 0.934 49 E CB -0.342 29.385 29.700 0.045 0.000 0.943 49 E HN 0.843 nan 8.360 nan 0.000 0.444 50 G N 2.056 110.888 108.800 0.053 0.000 2.179 50 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.260 50 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.260 50 G C 0.431 175.363 174.900 0.054 0.000 0.977 50 G CA 0.766 45.901 45.100 0.059 0.000 0.641 50 G HN 0.765 nan 8.290 nan 0.000 0.533 51 T N -2.260 112.309 114.554 0.025 0.000 2.916 51 T HA 0.899 5.244 4.350 -0.009 0.000 0.292 51 T C -0.090 174.564 174.700 -0.075 0.000 1.055 51 T CA 0.360 62.428 62.100 -0.052 0.000 1.009 51 T CB 2.383 71.155 68.868 -0.160 0.000 1.118 51 T HN 1.725 nan 8.240 nan 0.000 0.497 52 A N 1.331 124.086 122.820 -0.109 0.000 2.306 52 A HA 0.737 5.051 4.320 -0.009 0.000 0.330 52 A C -0.217 177.285 177.584 -0.137 0.000 1.146 52 A CA -0.856 51.127 52.037 -0.089 0.000 0.827 52 A CB 1.024 19.987 19.000 -0.060 0.000 1.178 52 A HN 0.905 nan 8.150 nan 0.000 0.490 53 V N 3.303 123.157 119.914 -0.100 0.000 2.406 53 V HA 0.156 4.270 4.120 -0.009 0.000 0.272 53 V C 0.642 176.679 176.094 -0.094 0.000 1.043 53 V CA -0.311 61.916 62.300 -0.122 0.000 0.915 53 V CB 0.957 32.728 31.823 -0.086 0.000 0.988 53 V HN 0.836 nan 8.190 nan 0.000 0.466 54 L N 3.397 124.543 121.223 -0.129 0.000 2.470 54 L HA 0.291 4.625 4.340 -0.009 0.000 0.219 54 L C 0.923 177.750 176.870 -0.072 0.000 1.071 54 L CA 0.907 55.702 54.840 -0.076 0.000 0.850 54 L CB 0.206 42.215 42.059 -0.083 0.000 1.040 54 L HN 0.916 nan 8.230 nan 0.000 0.475 55 S N -2.177 113.388 115.700 -0.226 0.000 2.636 55 S HA 0.536 5.000 4.470 -0.009 0.000 0.266 55 S C -1.021 173.112 174.600 -0.777 0.000 1.147 55 S CA -0.974 56.961 58.200 -0.441 0.000 0.815 55 S CB 1.969 65.063 63.200 -0.176 0.000 1.119 55 S HN 0.018 nan 8.310 nan 0.000 0.470 56 c N 0.867 118.637 118.600 -1.383 0.000 2.994 56 c HA 0.962 5.526 4.570 -0.009 0.000 0.304 56 c C 0.074 173.711 174.090 -0.755 0.000 1.273 56 c CA -0.569 55.087 56.329 -1.122 0.000 1.537 56 c CB 1.592 43.244 42.510 -1.430 0.000 2.001 56 c HN 0.987 nan 8.230 nan 0.000 0.471 57 S N -0.248 115.267 115.700 -0.309 0.000 2.570 57 S HA 0.850 5.315 4.470 -0.009 0.000 0.286 57 S C -1.025 173.517 174.600 -0.096 0.000 1.099 57 S CA -0.275 57.888 58.200 -0.062 0.000 0.913 57 S CB 0.901 64.203 63.200 0.171 0.000 1.085 57 S HN 0.902 nan 8.310 nan 0.000 0.480 58 c N 2.271 120.705 118.600 -0.276 0.000 2.634 58 c HA 0.851 5.415 4.570 -0.009 0.000 0.313 58 c C 1.214 174.590 174.090 -1.191 0.000 1.198 58 c CA -0.846 55.101 56.329 -0.637 0.000 1.605 58 c CB 0.780 43.100 42.510 -0.316 0.000 2.196 58 c HN 1.048 nan 8.230 nan 0.000 0.486 59 G N 0.577 108.256 108.800 -1.869 0.000 2.653 59 G HA2 0.433 4.387 3.960 -0.009 0.000 0.265 59 G HA3 0.433 4.387 3.960 -0.009 0.000 0.265 59 G C 0.357 174.919 174.900 -0.563 0.000 1.237 59 G CA 0.453 44.683 45.100 -1.450 0.000 0.946 59 G HN 1.498 nan 8.290 nan 0.000 0.522 60 S N -1.836 113.693 115.700 -0.286 0.000 3.561 60 S HA -0.098 4.366 4.470 -0.009 0.000 0.318 60 S C 1.445 175.976 174.600 -0.115 0.000 1.181 60 S CA 1.335 59.446 58.200 -0.147 0.000 0.916 60 S CB -1.855 61.257 63.200 -0.146 0.000 0.966 60 S HN 2.652 nan 8.310 nan 0.000 0.550 61 A N -2.478 120.280 122.820 -0.104 0.000 3.132 61 A HA -0.305 4.009 4.320 -0.009 0.000 0.266 61 A C 1.077 178.621 177.584 -0.067 0.000 1.216 61 A CA 1.022 53.023 52.037 -0.060 0.000 0.985 61 A CB -2.566 16.417 19.000 -0.029 0.000 1.102 61 A HN 1.966 nan 8.150 nan 0.000 0.833 62 c N 0.914 119.447 118.600 -0.111 0.000 2.624 62 c HA 0.510 5.075 4.570 -0.009 0.000 0.397 62 c C 1.866 175.940 174.090 -0.027 0.000 1.331 62 c CA 0.517 56.796 56.329 -0.083 0.000 1.716 62 c CB -0.639 41.799 42.510 -0.120 0.000 2.452 62 c HN 1.133 nan 8.230 nan 0.000 0.586 63 G N 4.114 112.912 108.800 -0.004 0.000 3.042 63 G HA2 0.132 4.086 3.960 -0.009 0.000 0.212 63 G HA3 0.132 4.086 3.960 -0.009 0.000 0.212 63 G C 0.484 175.376 174.900 -0.013 0.000 1.166 63 G CA 0.095 45.221 45.100 0.044 0.000 0.767 63 G HN 0.694 nan 8.290 nan 0.000 0.546 64 S N 2.035 117.709 115.700 -0.042 0.000 2.404 64 S HA 0.488 4.952 4.470 -0.009 0.000 0.309 64 S C -0.605 173.976 174.600 -0.031 0.000 1.076 64 S CA -0.841 57.285 58.200 -0.123 0.000 1.095 64 S CB 0.235 63.375 63.200 -0.101 0.000 0.972 64 S HN 0.484 nan 8.310 nan 0.000 0.484 65 W N 2.606 123.860 121.300 -0.077 0.000 3.029 65 W HA 0.702 5.362 4.660 -0.001 0.000 0.339 65 W C -1.323 175.187 176.519 -0.015 0.000 1.198 65 W CA -0.988 56.309 57.345 -0.079 0.000 1.148 65 W CB 0.955 30.372 29.460 -0.070 0.000 1.451 65 W HN 0.522 nan 8.180 nan 0.000 0.564 66 D N 0.127 120.783 120.400 0.426 0.000 2.661 66 D HA 0.543 5.178 4.640 -0.009 0.000 0.228 66 D C -1.294 175.252 176.300 0.410 0.000 1.183 66 D CA -0.620 53.593 54.000 0.355 0.000 0.844 66 D CB 2.600 43.518 40.800 0.198 0.000 1.555 66 D HN 0.333 nan 8.370 nan 0.000 0.453 67 I N 0.941 121.710 120.570 0.331 0.000 2.315 67 I HA 0.277 4.441 4.170 -0.009 0.000 0.291 67 I C 0.418 176.613 176.117 0.130 0.000 1.006 67 I CA -0.638 60.789 61.300 0.212 0.000 1.265 67 I CB 1.089 39.203 38.000 0.190 0.000 1.387 67 I HN 0.039 nan 8.210 nan 0.000 0.475 68 R N 6.025 126.582 120.500 0.096 0.000 2.265 68 R HA 0.281 4.615 4.340 -0.009 0.000 0.319 68 R C -0.090 176.231 176.300 0.036 0.000 1.006 68 R CA -0.537 55.593 56.100 0.050 0.000 0.880 68 R CB 0.803 31.117 30.300 0.023 0.000 1.077 68 R HN 0.514 nan 8.270 nan 0.000 0.454 69 E N 2.633 122.850 120.200 0.027 0.000 2.586 69 E HA -0.247 4.098 4.350 -0.009 0.000 0.259 69 E C -0.509 176.104 176.600 0.021 0.000 1.107 69 E CA 0.954 57.365 56.400 0.020 0.000 0.754 69 E CB -1.022 28.686 29.700 0.014 0.000 1.335 69 E HN 0.822 nan 8.360 nan 0.000 0.411 70 E N -1.450 118.767 120.200 0.029 0.000 2.660 70 E HA -0.280 4.065 4.350 -0.009 0.000 0.260 70 E C 0.934 177.540 176.600 0.010 0.000 1.122 70 E CA 1.799 58.213 56.400 0.023 0.000 0.755 70 E CB -1.187 28.524 29.700 0.018 0.000 1.345 70 E HN 0.703 nan 8.360 nan 0.000 0.421 71 K N -0.721 119.687 120.400 0.013 0.000 2.658 71 K HA 0.119 4.433 4.320 -0.009 0.000 0.202 71 K C -0.116 176.486 176.600 0.004 0.000 1.563 71 K CA 0.480 56.769 56.287 0.003 0.000 1.129 71 K CB 1.177 33.683 32.500 0.010 0.000 1.507 71 K HN -0.033 nan 8.250 nan 0.000 0.581 72 V N 2.120 122.047 119.914 0.022 0.000 2.378 72 V HA 0.299 4.413 4.120 -0.009 0.000 0.288 72 V C -0.247 175.882 176.094 0.058 0.000 1.016 72 V CA -1.063 61.257 62.300 0.034 0.000 0.840 72 V CB 1.095 32.943 31.823 0.041 0.000 0.994 72 V HN 0.215 nan 8.190 nan 0.000 0.431 73 c N 5.304 123.921 118.600 0.029 0.000 2.629 73 c HA 0.270 4.835 4.570 -0.009 0.000 0.410 73 c C 0.439 174.605 174.090 0.128 0.000 1.339 73 c CA -0.093 56.255 56.329 0.032 0.000 1.810 73 c CB -1.019 41.430 42.510 -0.100 0.000 2.549 73 c HN 0.946 nan 8.230 nan 0.000 0.589 74 H N 3.234 122.355 119.070 0.085 0.000 2.727 74 H HA 0.335 4.884 4.556 -0.011 0.000 0.330 74 H C -0.980 174.423 175.328 0.124 0.000 0.986 74 H CA -0.549 55.550 56.048 0.085 0.000 1.251 74 H CB 0.962 30.771 29.762 0.078 0.000 1.493 74 H HN 0.686 nan 8.280 nan 0.000 0.515 75 c N 4.882 123.284 118.600 -0.330 0.000 2.499 75 c HA 0.098 4.662 4.570 -0.009 0.000 0.386 75 c C 1.629 175.374 174.090 -0.576 0.000 1.293 75 c CA -0.285 55.853 56.329 -0.317 0.000 1.884 75 c CB 0.550 42.944 42.510 -0.193 0.000 2.509 75 c HN 0.864 nan 8.230 nan 0.000 0.566 76 Q N 0.806 120.382 119.800 -0.373 0.000 2.376 76 Q HA 0.044 4.378 4.340 -0.009 0.000 0.206 76 Q C 0.754 176.682 176.000 -0.121 0.000 0.921 76 Q CA 0.311 55.952 55.803 -0.271 0.000 0.911 76 Q CB 0.216 28.889 28.738 -0.109 0.000 1.032 76 Q HN 0.817 nan 8.270 nan 0.000 0.510 77 c N 0.808 119.339 118.600 -0.116 0.000 2.689 77 c HA 0.206 4.771 4.570 -0.009 0.000 0.409 77 c C 2.106 176.160 174.090 -0.060 0.000 1.293 77 c CA -0.025 56.258 56.329 -0.076 0.000 2.136 77 c CB 0.468 42.929 42.510 -0.082 0.000 2.719 77 c HN 0.562 nan 8.230 nan 0.000 0.644 78 A N 2.171 124.968 122.820 -0.038 0.000 1.873 78 A HA -0.140 4.175 4.320 -0.009 0.000 0.218 78 A C 1.321 178.889 177.584 -0.026 0.000 1.193 78 A CA 1.590 53.614 52.037 -0.021 0.000 0.629 78 A CB -0.173 18.818 19.000 -0.016 0.000 0.826 78 A HN 0.869 nan 8.150 nan 0.000 0.447 79 R N -0.541 119.935 120.500 -0.039 0.000 2.445 79 R HA 0.555 4.890 4.340 -0.009 0.000 0.308 79 R C -1.618 174.635 176.300 -0.079 0.000 0.961 79 R CA -0.493 55.581 56.100 -0.044 0.000 0.862 79 R CB 0.885 31.167 30.300 -0.031 0.000 1.144 79 R HN 0.245 nan 8.270 nan 0.000 0.447 80 I N 3.947 124.466 120.570 -0.085 0.000 2.512 80 I HA 0.145 4.309 4.170 -0.009 0.000 0.287 80 I C -0.085 175.966 176.117 -0.111 0.000 1.069 80 I CA -0.595 60.617 61.300 -0.148 0.000 1.056 80 I CB 1.937 39.847 38.000 -0.150 0.000 1.229 80 I HN 0.726 nan 8.210 nan 0.000 0.429 81 D N 5.808 126.112 120.400 -0.159 0.000 2.097 81 D HA -0.052 4.582 4.640 -0.009 0.000 0.195 81 D C 0.195 176.563 176.300 0.113 0.000 0.989 81 D CA 1.912 55.906 54.000 -0.011 0.000 0.827 81 D CB 0.356 41.200 40.800 0.073 0.000 0.966 81 D HN 0.617 nan 8.370 nan 0.000 0.456 82 W N -1.708 119.591 121.300 -0.001 0.000 3.005 82 W HA 0.546 5.200 4.660 -0.009 0.000 0.343 82 W C -1.464 175.047 176.519 -0.013 0.000 1.243 82 W CA -0.755 56.588 57.345 -0.004 0.000 1.186 82 W CB 0.474 29.931 29.460 -0.005 0.000 1.453 82 W HN -0.423 nan 8.180 nan 0.000 0.575 83 T N 1.464 116.255 114.554 0.394 0.000 2.912 83 T HA 0.702 5.047 4.350 -0.009 0.000 0.299 83 T C -0.979 173.928 174.700 0.346 0.000 1.052 83 T CA -0.300 61.942 62.100 0.237 0.000 0.996 83 T CB 1.866 70.785 68.868 0.085 0.000 1.070 83 T HN 0.731 nan 8.240 nan 0.000 0.465 84 A N 1.596 124.574 122.820 0.264 0.000 2.449 84 A HA 0.924 5.238 4.320 -0.009 0.000 0.302 84 A C -0.833 176.733 177.584 -0.031 0.000 1.048 84 A CA -0.840 51.279 52.037 0.138 0.000 0.708 84 A CB 1.395 20.502 19.000 0.178 0.000 1.274 84 A HN 1.103 nan 8.150 nan 0.000 0.410 85 A N 1.437 124.216 122.820 -0.068 0.000 2.330 85 A HA 0.776 5.090 4.320 -0.009 0.000 0.327 85 A C -0.176 177.301 177.584 -0.178 0.000 1.155 85 A CA -0.709 51.233 52.037 -0.158 0.000 0.803 85 A CB 0.829 19.753 19.000 -0.128 0.000 1.208 85 A HN 0.805 nan 8.150 nan 0.000 0.477 86 R N 1.304 121.667 120.500 -0.228 0.000 2.202 86 R HA 0.530 4.865 4.340 -0.009 0.000 0.334 86 R C -1.362 174.749 176.300 -0.315 0.000 1.036 86 R CA -0.060 55.898 56.100 -0.236 0.000 0.878 86 R CB -0.052 30.137 30.300 -0.185 0.000 1.067 86 R HN 0.709 nan 8.270 nan 0.000 0.457 87 c N 4.059 122.356 118.600 -0.504 0.000 2.379 87 c HA 0.704 5.268 4.570 -0.009 0.000 0.323 87 c C -0.395 173.218 174.090 -0.794 0.000 1.262 87 c CA -0.784 55.130 56.329 -0.692 0.000 1.581 87 c CB 0.254 42.157 42.510 -1.011 0.000 2.221 87 c HN 0.809 nan 8.230 nan 0.000 0.497 88 c N 2.563 120.857 118.600 -0.510 0.000 2.994 88 c HA 0.911 5.475 4.570 -0.009 0.000 0.304 88 c C -0.615 173.357 174.090 -0.196 0.000 1.273 88 c CA -0.859 55.269 56.329 -0.336 0.000 1.537 88 c CB 1.828 44.239 42.510 -0.167 0.000 2.001 88 c HN 1.026 nan 8.230 nan 0.000 0.471 89 K N 0.795 121.160 120.400 -0.058 0.000 2.536 89 K HA 0.755 5.069 4.320 -0.009 0.000 0.269 89 K C -1.610 175.015 176.600 0.041 0.000 0.965 89 K CA -0.693 55.603 56.287 0.015 0.000 0.860 89 K CB 1.011 33.559 32.500 0.080 0.000 1.423 89 K HN 0.573 nan 8.250 nan 0.000 0.438 90 L N 1.409 122.652 121.223 0.034 0.000 2.439 90 L HA 0.275 4.609 4.340 -0.009 0.000 0.269 90 L C -0.158 176.738 176.870 0.043 0.000 1.179 90 L CA 0.008 54.867 54.840 0.033 0.000 0.828 90 L CB 0.877 42.952 42.059 0.026 0.000 1.106 90 L HN 0.716 nan 8.230 nan 0.000 0.467 91 Q N 1.031 120.851 119.800 0.034 0.000 2.352 91 Q HA 0.358 4.692 4.340 -0.009 0.000 0.270 91 Q C -1.608 174.399 176.000 0.011 0.000 1.006 91 Q CA -0.625 55.197 55.803 0.033 0.000 0.880 91 Q CB 2.578 31.347 28.738 0.052 0.000 1.392 91 Q HN 0.356 nan 8.270 nan 0.000 0.401 92 V N 2.532 122.447 119.914 0.002 0.000 2.508 92 V HA 0.351 4.465 4.120 -0.009 0.000 0.281 92 V C 0.286 176.373 176.094 -0.012 0.000 1.041 92 V CA -0.001 62.291 62.300 -0.015 0.000 1.016 92 V CB 0.938 32.750 31.823 -0.019 0.000 0.984 92 V HN 0.868 nan 8.190 nan 0.000 0.478 93 A N 4.701 127.510 122.820 -0.019 0.000 2.526 93 A HA 0.351 4.666 4.320 -0.009 0.000 0.267 93 A C 0.694 178.266 177.584 -0.019 0.000 1.095 93 A CA 0.562 52.589 52.037 -0.017 0.000 0.775 93 A CB -0.054 18.933 19.000 -0.022 0.000 1.036 93 A HN 0.857 nan 8.150 nan 0.000 0.510 94 S N 0.000 115.691 115.700 -0.015 0.000 2.498 94 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 94 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 94 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517