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 1sj3_1_P DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.308 177.300 0.013 0.000 1.155 4 P CA 0.000 63.105 63.100 0.008 0.000 0.800 4 P CB 0.000 31.702 31.700 0.004 0.000 0.726 5 E N 0.230 120.442 120.200 0.021 0.000 2.504 5 E HA 0.408 4.758 4.350 0.000 0.000 0.266 5 E C 0.154 176.779 176.600 0.042 0.000 1.239 5 E CA 0.497 56.918 56.400 0.035 0.000 1.064 5 E CB 0.017 29.743 29.700 0.045 0.000 0.996 5 E HN 0.422 nan 8.360 nan 0.000 0.479 6 T N 1.603 116.203 114.554 0.077 0.000 2.925 6 T HA 0.600 4.950 4.350 0.000 0.000 0.285 6 T C 0.038 174.792 174.700 0.089 0.000 1.021 6 T CA -0.876 61.272 62.100 0.081 0.000 1.042 6 T CB 1.033 69.971 68.868 0.116 0.000 1.037 6 T HN 0.439 nan 8.240 nan 0.000 0.481 7 R N 1.449 121.945 120.500 -0.007 0.000 2.560 7 R HA 0.369 4.709 4.340 0.000 0.000 0.270 7 R C -2.546 173.508 176.300 -0.411 0.000 1.074 7 R CA -2.476 53.550 56.100 -0.123 0.000 1.140 7 R CB -0.420 29.817 30.300 -0.106 0.000 1.073 7 R HN 0.385 nan 8.270 nan 0.000 0.527 8 P HA -0.041 nan 4.420 nan 0.000 0.265 8 P C -0.314 176.527 177.300 -0.765 0.000 1.187 8 P CA 0.626 62.879 63.100 -1.412 0.000 0.766 8 P CB 0.466 31.756 31.700 -0.683 0.000 0.820 9 N N 1.009 119.322 118.700 -0.645 0.000 2.610 9 N HA 0.128 4.868 4.740 0.000 0.000 0.264 9 N C 0.404 175.971 175.510 0.096 0.000 1.348 9 N CA -0.444 52.555 53.050 -0.084 0.000 0.819 9 N CB 0.872 39.399 38.487 0.066 0.000 1.521 9 N HN 0.336 nan 8.380 nan 0.000 0.497 10 H N -0.256 118.868 119.070 0.089 0.000 2.491 10 H HA 0.093 4.649 4.556 0.000 0.000 0.290 10 H C 0.040 175.506 175.328 0.230 0.000 1.050 10 H CA 1.347 57.485 56.048 0.149 0.000 1.309 10 H CB 0.358 30.185 29.762 0.108 0.000 1.392 10 H HN 0.251 nan 8.280 nan 0.000 0.554 11 T N 1.600 116.350 114.554 0.327 0.000 2.823 11 T HA 0.463 4.813 4.350 0.000 0.000 0.279 11 T C 0.056 174.921 174.700 0.275 0.000 0.998 11 T CA -0.771 61.493 62.100 0.274 0.000 0.994 11 T CB 1.392 70.413 68.868 0.255 0.000 0.960 11 T HN 0.184 nan 8.240 nan 0.000 0.448 12 I N 0.620 121.292 120.570 0.170 0.000 2.460 12 I HA 0.672 4.842 4.170 0.000 0.000 0.298 12 I C -1.018 175.095 176.117 -0.006 0.000 0.989 12 I CA -1.319 60.025 61.300 0.073 0.000 1.173 12 I CB 1.281 39.246 38.000 -0.058 0.000 1.338 12 I HN 0.598 nan 8.210 nan 0.000 0.456 13 Y N 6.576 126.771 120.300 -0.175 0.000 2.331 13 Y HA 0.734 5.284 4.550 0.000 0.000 0.338 13 Y C -1.073 174.644 175.900 -0.305 0.000 0.976 13 Y CA -0.698 57.174 58.100 -0.380 0.000 1.137 13 Y CB 1.101 39.367 38.460 -0.324 0.000 1.172 13 Y HN 0.530 nan 8.280 nan 0.000 0.478 14 I N 7.446 127.539 120.570 -0.795 0.000 2.530 14 I HA 0.411 4.581 4.170 0.000 0.000 0.297 14 I C -0.782 174.884 176.117 -0.752 0.000 1.011 14 I CA -0.852 60.107 61.300 -0.568 0.000 1.107 14 I CB 1.776 39.571 38.000 -0.342 0.000 1.285 14 I HN 0.763 nan 8.210 nan 0.000 0.436 15 N N 4.232 122.662 118.700 -0.450 0.000 3.278 15 N HA 0.279 5.019 4.740 0.000 0.000 0.307 15 N C -0.257 175.191 175.510 -0.104 0.000 1.551 15 N CA -0.853 52.009 53.050 -0.314 0.000 0.794 15 N CB 1.121 39.440 38.487 -0.280 0.000 1.770 15 N HN 0.747 nan 8.380 nan 0.000 0.612 16 N N -1.211 117.463 118.700 -0.043 0.000 2.776 16 N HA -0.158 4.582 4.740 0.000 0.000 0.250 16 N C -1.206 174.329 175.510 0.042 0.000 1.112 16 N CA 0.087 53.142 53.050 0.008 0.000 0.733 16 N CB -0.927 37.572 38.487 0.021 0.000 1.097 16 N HN 0.485 nan 8.380 nan 0.000 0.558 17 L N 0.788 122.034 121.223 0.038 0.000 2.399 17 L HA 0.254 4.594 4.340 0.000 0.000 0.266 17 L C 1.120 178.028 176.870 0.064 0.000 1.114 17 L CA -0.668 54.236 54.840 0.107 0.000 0.804 17 L CB 0.690 42.815 42.059 0.109 0.000 1.146 17 L HN 0.163 nan 8.230 nan 0.000 0.451 18 N N 1.662 120.402 118.700 0.067 0.000 2.434 18 N HA -0.063 4.677 4.740 0.000 0.000 0.268 18 N C 0.523 175.989 175.510 -0.073 0.000 1.256 18 N CA 0.429 53.467 53.050 -0.020 0.000 0.914 18 N CB 0.828 39.274 38.487 -0.068 0.000 1.088 18 N HN 0.589 nan 8.380 nan 0.000 0.478 19 E N 2.905 123.076 120.200 -0.048 0.000 2.427 19 E HA -0.094 4.256 4.350 0.000 0.000 0.196 19 E C 1.458 178.015 176.600 -0.071 0.000 1.028 19 E CA 0.697 57.069 56.400 -0.048 0.000 0.864 19 E CB 0.128 29.815 29.700 -0.022 0.000 0.813 19 E HN 0.721 nan 8.360 nan 0.000 0.514 20 K N 0.935 121.278 120.400 -0.095 0.000 2.486 20 K HA 0.016 4.336 4.320 0.000 0.000 0.194 20 K C 0.753 177.264 176.600 -0.149 0.000 1.033 20 K CA 0.558 56.785 56.287 -0.099 0.000 1.004 20 K CB -0.287 32.164 32.500 -0.082 0.000 0.798 20 K HN -0.030 nan 8.250 nan 0.000 0.495 21 I N 2.400 122.831 120.570 -0.233 0.000 2.371 21 I HA 0.192 4.363 4.170 0.000 0.000 0.290 21 I C 0.323 176.344 176.117 -0.159 0.000 1.028 21 I CA -1.120 59.998 61.300 -0.303 0.000 1.345 21 I CB 0.960 38.587 38.000 -0.622 0.000 1.407 21 I HN 0.251 nan 8.210 nan 0.000 0.501 22 K N 4.792 125.128 120.400 -0.107 0.000 2.380 22 K HA -0.012 4.308 4.320 0.000 0.000 0.267 22 K C 1.202 177.785 176.600 -0.029 0.000 0.990 22 K CA -0.188 56.069 56.287 -0.051 0.000 0.946 22 K CB 1.146 33.629 32.500 -0.029 0.000 0.937 22 K HN 0.454 nan 8.250 nan 0.000 0.491 23 K N 1.876 122.273 120.400 -0.006 0.000 2.044 23 K HA -0.274 4.047 4.320 0.000 0.000 0.210 23 K C 1.448 178.069 176.600 0.035 0.000 1.049 23 K CA 2.397 58.694 56.287 0.017 0.000 0.927 23 K CB -0.098 32.413 32.500 0.019 0.000 0.713 23 K HN 0.611 nan 8.250 nan 0.000 0.443 24 D N 0.154 120.570 120.400 0.028 0.000 2.097 24 D HA -0.201 4.439 4.640 0.000 0.000 0.195 24 D C 1.930 178.265 176.300 0.058 0.000 0.989 24 D CA 1.508 55.531 54.000 0.037 0.000 0.827 24 D CB 0.056 40.871 40.800 0.025 0.000 0.966 24 D HN 0.354 nan 8.370 nan 0.000 0.456 25 E N -0.698 119.535 120.200 0.054 0.000 2.051 25 E HA -0.185 4.165 4.350 0.000 0.000 0.192 25 E C 2.139 178.829 176.600 0.149 0.000 0.991 25 E CA 0.586 57.039 56.400 0.088 0.000 0.799 25 E CB -0.180 29.558 29.700 0.063 0.000 0.748 25 E HN 0.265 nan 8.360 nan 0.000 0.449 26 L N 1.698 122.988 121.223 0.112 0.000 2.013 26 L HA -0.220 4.120 4.340 0.000 0.000 0.212 26 L C 2.032 179.057 176.870 0.258 0.000 1.073 26 L CA 2.002 56.958 54.840 0.193 0.000 0.753 26 L CB -0.386 41.734 42.059 0.101 0.000 0.890 26 L HN 0.014 nan 8.230 nan 0.000 0.432 27 K N -0.829 119.674 120.400 0.173 0.000 2.057 27 K HA -0.161 4.159 4.320 0.000 0.000 0.207 27 K C 2.071 178.795 176.600 0.206 0.000 1.049 27 K CA 1.308 57.695 56.287 0.167 0.000 0.931 27 K CB -0.189 32.374 32.500 0.105 0.000 0.714 27 K HN 0.244 nan 8.250 nan 0.000 0.440 28 K N 0.776 121.283 120.400 0.179 0.000 2.002 28 K HA -0.059 4.261 4.320 0.000 0.000 0.209 28 K C 2.345 179.098 176.600 0.255 0.000 1.048 28 K CA 1.414 57.806 56.287 0.175 0.000 0.930 28 K CB -0.466 32.107 32.500 0.122 0.000 0.714 28 K HN 0.007 nan 8.250 nan 0.000 0.438 29 S N 1.827 117.708 115.700 0.301 0.000 2.383 29 S HA -0.086 4.384 4.470 0.000 0.000 0.229 29 S C 2.133 177.021 174.600 0.480 0.000 1.030 29 S CA 0.987 59.416 58.200 0.381 0.000 1.002 29 S CB -0.268 63.198 63.200 0.442 0.000 0.829 29 S HN 0.187 nan 8.310 nan 0.000 0.467 30 L N 0.174 121.689 121.223 0.487 0.000 2.093 30 L HA -0.136 4.205 4.340 0.000 0.000 0.208 30 L C 2.453 179.528 176.870 0.341 0.000 1.085 30 L CA 1.501 56.571 54.840 0.384 0.000 0.755 30 L CB -0.474 41.772 42.059 0.312 0.000 0.904 30 L HN 0.376 nan 8.230 nan 0.000 0.435 31 H N -0.267 118.930 119.070 0.211 0.000 2.389 31 H HA -0.113 4.443 4.556 0.000 0.000 0.299 31 H C 2.151 177.556 175.328 0.129 0.000 1.081 31 H CA 1.310 57.453 56.048 0.159 0.000 1.345 31 H CB 0.183 30.008 29.762 0.105 0.000 1.393 31 H HN 0.304 nan 8.280 nan 0.000 0.520 32 A N 0.743 123.691 122.820 0.213 0.000 1.978 32 A HA -0.122 4.198 4.320 0.000 0.000 0.220 32 A C 2.289 179.865 177.584 -0.014 0.000 1.170 32 A CA 1.770 53.877 52.037 0.118 0.000 0.636 32 A CB -0.747 18.336 19.000 0.138 0.000 0.810 32 A HN 0.712 nan 8.150 nan 0.000 0.448 33 I N -7.040 113.486 120.570 -0.074 0.000 3.854 33 I HA 0.305 4.475 4.170 0.000 0.000 0.312 33 I C 1.522 177.384 176.117 -0.426 0.000 1.273 33 I CA 0.392 61.504 61.300 -0.313 0.000 1.298 33 I CB 0.065 37.771 38.000 -0.491 0.000 1.071 33 I HN 0.035 nan 8.210 nan 0.000 0.428 34 F N 2.023 121.950 119.950 -0.038 0.000 2.731 34 F HA 0.127 4.655 4.527 0.000 0.000 0.298 34 F C 2.712 178.577 175.800 0.110 0.000 1.106 34 F CA 0.696 58.791 58.000 0.158 0.000 1.329 34 F CB 0.048 39.149 39.000 0.168 0.000 1.100 34 F HN 0.111 nan 8.300 nan 0.000 0.592 35 S N 1.080 116.766 115.700 -0.024 0.000 2.442 35 S HA -0.254 4.216 4.470 0.000 0.000 0.236 35 S C 2.002 176.581 174.600 -0.035 0.000 1.007 35 S CA 1.125 59.261 58.200 -0.107 0.000 0.965 35 S CB -0.737 62.277 63.200 -0.310 0.000 0.773 35 S HN 0.581 nan 8.310 nan 0.000 0.504 36 R N -0.013 120.375 120.500 -0.186 0.000 2.237 36 R HA 0.138 4.478 4.340 0.000 0.000 0.219 36 R C 1.094 177.182 176.300 -0.353 0.000 1.080 36 R CA 1.055 56.965 56.100 -0.317 0.000 0.995 36 R CB -0.831 29.163 30.300 -0.511 0.000 0.875 36 R HN 0.432 nan 8.270 nan 0.000 0.462 37 F N 0.795 120.765 119.950 0.033 0.000 2.780 37 F HA 0.373 4.900 4.527 0.000 0.000 0.299 37 F C 1.217 176.955 175.800 -0.105 0.000 1.146 37 F CA 0.740 58.694 58.000 -0.076 0.000 1.428 37 F CB 0.460 39.357 39.000 -0.172 0.000 1.115 37 F HN 0.376 nan 8.300 nan 0.000 0.583 38 G N -0.440 108.469 108.800 0.183 0.000 2.359 38 G HA2 0.002 3.962 3.960 0.000 0.000 0.314 38 G HA3 0.002 3.962 3.960 0.000 0.000 0.314 38 G C -1.472 173.612 174.900 0.307 0.000 1.364 38 G CA -1.163 44.047 45.100 0.184 0.000 0.978 38 G HN -0.050 nan 8.290 nan 0.000 0.615 39 Q N -0.489 119.455 119.800 0.239 0.000 2.300 39 Q HA 0.373 4.713 4.340 0.000 0.000 0.280 39 Q C -0.214 175.944 176.000 0.263 0.000 1.033 39 Q CA 0.265 56.196 55.803 0.213 0.000 0.903 39 Q CB 0.314 29.146 28.738 0.157 0.000 1.195 39 Q HN 0.412 nan 8.270 nan 0.000 0.386 40 I N 5.432 126.097 120.570 0.158 0.000 2.354 40 I HA 0.040 4.210 4.170 0.000 0.000 0.292 40 I C 0.763 176.915 176.117 0.058 0.000 0.989 40 I CA -0.333 60.976 61.300 0.016 0.000 1.188 40 I CB 1.361 39.310 38.000 -0.085 0.000 1.342 40 I HN 0.723 nan 8.210 nan 0.000 0.457 41 L N 3.952 125.190 121.223 0.025 0.000 2.209 41 L HA 0.169 4.509 4.340 0.000 0.000 0.207 41 L C 0.237 177.119 176.870 0.019 0.000 1.094 41 L CA 0.908 55.770 54.840 0.036 0.000 0.790 41 L CB -0.110 41.971 42.059 0.035 0.000 0.932 41 L HN 0.641 nan 8.230 nan 0.000 0.447 42 D N -1.812 118.584 120.400 -0.007 0.000 2.742 42 D HA 0.414 5.054 4.640 0.000 0.000 0.262 42 D C -1.542 174.749 176.300 -0.015 0.000 1.240 42 D CA -0.429 53.572 54.000 0.002 0.000 0.752 42 D CB 1.641 42.442 40.800 0.001 0.000 1.290 42 D HN -0.160 nan 8.370 nan 0.000 0.420 43 I N 1.827 122.406 120.570 0.015 0.000 2.512 43 I HA 0.328 4.498 4.170 0.000 0.000 0.287 43 I C -1.077 175.074 176.117 0.056 0.000 1.069 43 I CA -0.811 60.503 61.300 0.023 0.000 1.056 43 I CB 1.635 39.661 38.000 0.043 0.000 1.229 43 I HN 0.164 nan 8.210 nan 0.000 0.429 44 L N 7.500 128.782 121.223 0.097 0.000 2.296 44 L HA 0.630 4.970 4.340 0.000 0.000 0.286 44 L C -0.294 176.675 176.870 0.164 0.000 1.023 44 L CA -0.615 54.290 54.840 0.109 0.000 0.812 44 L CB 1.730 43.832 42.059 0.073 0.000 1.223 44 L HN 0.239 nan 8.230 nan 0.000 0.421 45 V N 1.891 121.873 119.914 0.114 0.000 2.760 45 V HA 0.731 4.851 4.120 0.000 0.000 0.309 45 V C -0.642 175.503 176.094 0.084 0.000 1.077 45 V CA -0.508 61.857 62.300 0.109 0.000 0.910 45 V CB 2.344 34.215 31.823 0.080 0.000 1.008 45 V HN 0.747 nan 8.190 nan 0.000 0.424 46 S N 3.789 119.542 115.700 0.090 0.000 2.547 46 S HA 0.537 5.007 4.470 0.000 0.000 0.281 46 S C 0.193 174.825 174.600 0.053 0.000 1.118 46 S CA -0.749 57.490 58.200 0.065 0.000 0.947 46 S CB 1.754 64.997 63.200 0.071 0.000 1.053 46 S HN 0.681 nan 8.310 nan 0.000 0.482 47 R N 1.872 122.392 120.500 0.034 0.000 2.388 47 R HA 0.135 4.475 4.340 0.000 0.000 0.247 47 R C 0.779 177.094 176.300 0.024 0.000 0.931 47 R CA 0.061 56.175 56.100 0.023 0.000 1.082 47 R CB -0.008 30.298 30.300 0.010 0.000 1.135 47 R HN 0.775 nan 8.270 nan 0.000 0.525 48 S N 0.377 116.096 115.700 0.031 0.000 2.580 48 S HA -0.039 4.431 4.470 0.000 0.000 0.266 48 S C 1.442 176.061 174.600 0.032 0.000 1.354 48 S CA -0.598 57.620 58.200 0.029 0.000 1.008 48 S CB 0.914 64.133 63.200 0.032 0.000 0.898 48 S HN 0.194 nan 8.310 nan 0.000 0.555 49 L N 1.042 122.281 121.223 0.027 0.000 2.051 49 L HA -0.129 4.211 4.340 0.000 0.000 0.214 49 L C 2.371 179.263 176.870 0.037 0.000 1.076 49 L CA 2.229 57.086 54.840 0.027 0.000 0.758 49 L CB -0.875 41.197 42.059 0.022 0.000 0.890 49 L HN 0.950 nan 8.230 nan 0.000 0.433 50 K N -1.822 118.605 120.400 0.044 0.000 2.186 50 K HA -0.026 4.294 4.320 0.000 0.000 0.202 50 K C 1.507 178.158 176.600 0.085 0.000 1.052 50 K CA 0.879 57.202 56.287 0.059 0.000 0.965 50 K CB 0.104 32.638 32.500 0.056 0.000 0.746 50 K HN 0.299 nan 8.250 nan 0.000 0.457 51 M N 1.749 121.401 119.600 0.087 0.000 2.371 51 M HA 0.077 4.557 4.480 0.000 0.000 0.246 51 M C 0.128 176.480 176.300 0.087 0.000 1.103 51 M CA 0.094 55.466 55.300 0.119 0.000 1.010 51 M CB 0.116 32.800 32.600 0.139 0.000 1.457 51 M HN 0.069 nan 8.290 nan 0.000 0.486 52 R N -0.057 120.477 120.500 0.055 0.000 2.738 52 R HA 0.382 4.722 4.340 0.000 0.000 0.268 52 R C 1.004 177.316 176.300 0.020 0.000 1.062 52 R CA 0.819 56.938 56.100 0.032 0.000 1.158 52 R CB -0.223 30.089 30.300 0.020 0.000 1.046 52 R HN 0.292 nan 8.270 nan 0.000 0.493 53 G N 0.211 109.013 108.800 0.003 0.000 2.189 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 53 G C -0.312 174.552 174.900 -0.060 0.000 0.975 53 G CA 0.858 45.951 45.100 -0.012 0.000 0.644 53 G HN 0.684 nan 8.290 nan 0.000 0.537 54 Q N -0.920 118.832 119.800 -0.079 0.000 2.484 54 Q HA 0.850 5.190 4.340 0.000 0.000 0.285 54 Q C -0.256 175.626 176.000 -0.197 0.000 1.097 54 Q CA -0.254 55.404 55.803 -0.242 0.000 0.802 54 Q CB 2.413 30.999 28.738 -0.253 0.000 1.444 54 Q HN 1.175 nan 8.270 nan 0.000 0.429 55 A N 0.709 123.293 122.820 -0.394 0.000 2.604 55 A HA 0.785 5.106 4.320 0.000 0.000 0.295 55 A C -1.977 175.355 177.584 -0.419 0.000 1.067 55 A CA -0.584 51.330 52.037 -0.205 0.000 0.683 55 A CB 1.073 20.012 19.000 -0.102 0.000 1.281 55 A HN 0.517 nan 8.150 nan 0.000 0.407 56 F N 0.966 120.876 119.950 -0.067 0.000 2.460 56 F HA 0.539 5.066 4.527 0.000 0.000 0.341 56 F C -0.023 175.706 175.800 -0.119 0.000 1.130 56 F CA -0.643 57.330 58.000 -0.045 0.000 0.962 56 F CB 2.255 41.270 39.000 0.025 0.000 1.171 56 F HN 0.278 nan 8.300 nan 0.000 0.436 57 V N 5.406 125.260 119.914 -0.100 0.000 2.370 57 V HA 0.399 4.519 4.120 0.000 0.000 0.283 57 V C 0.067 176.001 176.094 -0.266 0.000 1.023 57 V CA -0.658 61.466 62.300 -0.293 0.000 0.857 57 V CB 1.542 32.991 31.823 -0.623 0.000 0.985 57 V HN 0.518 nan 8.190 nan 0.000 0.443 58 I N 5.750 126.182 120.570 -0.230 0.000 2.330 58 I HA 0.399 4.569 4.170 0.000 0.000 0.286 58 I C -0.558 175.476 176.117 -0.139 0.000 1.025 58 I CA -0.119 61.126 61.300 -0.090 0.000 1.197 58 I CB 0.633 38.632 38.000 -0.002 0.000 1.358 58 I HN 0.374 nan 8.210 nan 0.000 0.467 59 F N 5.035 125.049 119.950 0.108 0.000 2.377 59 F HA 0.286 4.813 4.527 0.000 0.000 0.328 59 F C 1.558 177.474 175.800 0.192 0.000 1.094 59 F CA -0.406 57.664 58.000 0.117 0.000 1.093 59 F CB 1.103 40.154 39.000 0.085 0.000 1.214 59 F HN 0.408 nan 8.300 nan 0.000 0.518 60 K N 0.524 121.151 120.400 0.380 0.000 2.103 60 K HA -0.022 4.298 4.320 0.000 0.000 0.204 60 K C -0.306 176.510 176.600 0.359 0.000 1.052 60 K CA 1.231 57.704 56.287 0.311 0.000 0.945 60 K CB 0.161 32.782 32.500 0.203 0.000 0.722 60 K HN 0.648 nan 8.250 nan 0.000 0.443 61 E N 0.183 120.510 120.200 0.211 0.000 2.187 61 E HA 0.082 4.432 4.350 0.000 0.000 0.268 61 E C 0.620 177.136 176.600 -0.140 0.000 0.896 61 E CA -0.454 55.956 56.400 0.017 0.000 0.766 61 E CB 2.284 31.997 29.700 0.021 0.000 1.142 61 E HN -0.164 nan 8.360 nan 0.000 0.408 62 V N 2.113 121.796 119.914 -0.385 0.000 2.453 62 V HA -0.305 3.815 4.120 0.000 0.000 0.252 62 V C 2.235 178.235 176.094 -0.157 0.000 1.068 62 V CA 2.521 64.631 62.300 -0.317 0.000 1.070 62 V CB -0.749 30.860 31.823 -0.357 0.000 0.664 62 V HN 0.764 nan 8.190 nan 0.000 0.461 63 S N -0.433 115.187 115.700 -0.134 0.000 2.399 63 S HA -0.188 4.282 4.470 0.000 0.000 0.231 63 S C 2.022 176.526 174.600 -0.160 0.000 1.022 63 S CA 1.554 59.691 58.200 -0.104 0.000 0.983 63 S CB -0.459 62.699 63.200 -0.070 0.000 0.803 63 S HN 0.551 nan 8.310 nan 0.000 0.480 64 S N 2.553 118.111 115.700 -0.237 0.000 2.355 64 S HA 0.118 4.588 4.470 0.000 0.000 0.222 64 S C 2.410 176.537 174.600 -0.788 0.000 1.031 64 S CA 0.964 58.879 58.200 -0.475 0.000 0.993 64 S CB -0.886 61.980 63.200 -0.555 0.000 0.859 64 S HN 0.765 nan 8.310 nan 0.000 0.453 65 A N 1.499 123.969 122.820 -0.584 0.000 1.883 65 A HA -0.147 4.173 4.320 0.000 0.000 0.217 65 A C 2.336 179.802 177.584 -0.196 0.000 1.186 65 A CA 2.185 54.061 52.037 -0.269 0.000 0.624 65 A CB -1.450 17.652 19.000 0.170 0.000 0.822 65 A HN 0.478 nan 8.150 nan 0.000 0.444 66 T N 0.175 114.687 114.554 -0.071 0.000 2.746 66 T HA -0.138 4.212 4.350 0.000 0.000 0.267 66 T C 1.851 176.431 174.700 -0.199 0.000 1.039 66 T CA 1.750 63.831 62.100 -0.033 0.000 1.142 66 T CB -0.451 68.451 68.868 0.056 0.000 0.866 66 T HN 0.592 nan 8.240 nan 0.000 0.444 67 N N 1.115 119.660 118.700 -0.259 0.000 2.084 67 N HA 0.025 4.765 4.740 0.000 0.000 0.190 67 N C 2.071 177.155 175.510 -0.709 0.000 1.030 67 N CA 1.282 54.149 53.050 -0.306 0.000 0.849 67 N CB -0.464 37.948 38.487 -0.126 0.000 1.012 67 N HN 0.380 nan 8.380 nan 0.000 0.423 68 A N 0.612 122.806 122.820 -1.043 0.000 1.892 68 A HA -0.149 4.171 4.320 0.000 0.000 0.218 68 A C 2.086 179.324 177.584 -0.575 0.000 1.188 68 A CA 1.287 52.545 52.037 -1.297 0.000 0.631 68 A CB -0.943 17.726 19.000 -0.551 0.000 0.822 68 A HN 0.306 nan 8.150 nan 0.000 0.447 69 L N -0.087 120.893 121.223 -0.404 0.000 1.989 69 L HA -0.155 4.185 4.340 0.000 0.000 0.211 69 L C 2.412 179.133 176.870 -0.248 0.000 1.071 69 L CA 2.191 56.843 54.840 -0.314 0.000 0.749 69 L CB -0.887 40.893 42.059 -0.464 0.000 0.890 69 L HN 0.396 nan 8.230 nan 0.000 0.431 70 R N -1.019 119.334 120.500 -0.244 0.000 2.066 70 R HA -0.064 4.276 4.340 0.000 0.000 0.232 70 R C 2.223 178.448 176.300 -0.125 0.000 1.131 70 R CA 1.515 57.523 56.100 -0.153 0.000 0.955 70 R CB -0.500 29.731 30.300 -0.115 0.000 0.851 70 R HN 0.386 nan 8.270 nan 0.000 0.432 71 S N 0.365 115.958 115.700 -0.179 0.000 2.383 71 S HA -0.013 4.457 4.470 0.000 0.000 0.227 71 S C 1.541 176.111 174.600 -0.051 0.000 1.026 71 S CA 1.022 59.175 58.200 -0.078 0.000 0.981 71 S CB 0.123 63.342 63.200 0.031 0.000 0.818 71 S HN 0.202 nan 8.310 nan 0.000 0.472 72 M N 0.936 120.471 119.600 -0.109 0.000 2.383 72 M HA 0.298 4.778 4.480 0.000 0.000 0.247 72 M C 0.330 176.660 176.300 0.049 0.000 1.117 72 M CA -0.069 55.200 55.300 -0.052 0.000 0.995 72 M CB -0.987 31.530 32.600 -0.139 0.000 1.480 72 M HN 0.150 nan 8.290 nan 0.000 0.485 73 Q N 1.798 121.605 119.800 0.012 0.000 2.255 73 Q HA 0.347 4.687 4.340 0.000 0.000 0.280 73 Q C 1.135 177.175 176.000 0.066 0.000 1.068 73 Q CA 1.684 57.500 55.803 0.022 0.000 0.911 73 Q CB 0.042 28.769 28.738 -0.019 0.000 1.157 73 Q HN 0.688 nan 8.270 nan 0.000 0.380 74 G N 3.774 112.622 108.800 0.078 0.000 2.179 74 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 74 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 74 G C -0.161 174.809 174.900 0.117 0.000 0.977 74 G CA 0.011 45.158 45.100 0.079 0.000 0.641 74 G HN 0.676 nan 8.290 nan 0.000 0.533 75 F N 2.909 122.862 119.950 0.006 0.000 2.571 75 F HA 0.507 5.034 4.527 0.000 0.000 0.384 75 F C -1.692 174.145 175.800 0.062 0.000 1.058 75 F CA -2.039 55.968 58.000 0.011 0.000 1.200 75 F CB 0.749 39.727 39.000 -0.036 0.000 1.077 75 F HN -0.049 nan 8.300 nan 0.000 0.558 76 P HA 0.049 nan 4.420 nan 0.000 0.266 76 P C -1.336 175.745 177.300 -0.364 0.000 1.215 76 P CA 0.468 63.342 63.100 -0.377 0.000 0.763 76 P CB 0.124 31.593 31.700 -0.386 0.000 0.806 77 F N 5.059 124.899 119.950 -0.183 0.000 2.617 77 F HA 0.321 4.848 4.527 0.000 0.000 0.325 77 F C -0.596 175.254 175.800 0.083 0.000 1.179 77 F CA -0.795 57.182 58.000 -0.039 0.000 0.965 77 F CB 0.723 39.830 39.000 0.177 0.000 1.232 77 F HN 0.278 nan 8.300 nan 0.000 0.461 78 Y N 5.353 125.462 120.300 -0.318 0.000 3.168 78 Y HA -0.278 4.273 4.550 0.000 0.000 0.207 78 Y C 0.768 176.599 175.900 -0.116 0.000 1.280 78 Y CA 1.253 59.194 58.100 -0.264 0.000 1.235 78 Y CB -1.618 36.647 38.460 -0.325 0.000 1.370 78 Y HN 0.733 nan 8.280 nan 0.000 0.537 79 D N -2.106 118.293 120.400 -0.002 0.000 3.076 79 D HA -0.215 4.425 4.640 0.000 0.000 0.218 79 D C 0.003 176.314 176.300 0.018 0.000 1.156 79 D CA 1.548 55.546 54.000 -0.003 0.000 0.921 79 D CB -0.790 40.014 40.800 0.007 0.000 1.113 79 D HN 0.617 nan 8.370 nan 0.000 0.418 80 K N -0.305 120.128 120.400 0.055 0.000 2.468 80 K HA 0.453 4.773 4.320 0.000 0.000 0.252 80 K C -2.907 173.740 176.600 0.078 0.000 0.932 80 K CA -1.802 54.524 56.287 0.065 0.000 0.794 80 K CB 2.764 35.317 32.500 0.088 0.000 1.241 80 K HN -0.264 nan 8.250 nan 0.000 0.428 81 P HA 0.019 nan 4.420 nan 0.000 0.265 81 P C -0.581 176.767 177.300 0.079 0.000 1.222 81 P CA 0.049 63.177 63.100 0.046 0.000 0.767 81 P CB 0.393 32.109 31.700 0.026 0.000 0.801 82 M N 4.549 124.218 119.600 0.116 0.000 2.217 82 M HA 0.110 4.590 4.480 0.000 0.000 0.352 82 M C 0.299 176.634 176.300 0.059 0.000 1.376 82 M CA 0.034 55.400 55.300 0.110 0.000 1.107 82 M CB 0.254 32.946 32.600 0.152 0.000 1.723 82 M HN 0.166 nan 8.290 nan 0.000 0.461 83 R N 6.010 126.520 120.500 0.018 0.000 2.338 83 R HA 0.660 5.000 4.340 0.000 0.000 0.317 83 R C -1.717 174.560 176.300 -0.038 0.000 0.968 83 R CA -0.426 55.674 56.100 -0.000 0.000 0.849 83 R CB 0.829 31.133 30.300 0.006 0.000 1.128 83 R HN 0.811 nan 8.270 nan 0.000 0.448 84 I N 3.296 123.844 120.570 -0.035 0.000 2.569 84 I HA 0.415 4.586 4.170 0.000 0.000 0.296 84 I C -0.358 175.718 176.117 -0.069 0.000 1.028 84 I CA -0.914 60.342 61.300 -0.073 0.000 1.082 84 I CB 2.312 40.258 38.000 -0.090 0.000 1.264 84 I HN 0.623 nan 8.210 nan 0.000 0.429 85 Q N 2.639 122.414 119.800 -0.043 0.000 2.565 85 Q HA 0.476 4.816 4.340 0.000 0.000 0.294 85 Q C -1.730 174.249 176.000 -0.035 0.000 1.005 85 Q CA -0.941 54.836 55.803 -0.043 0.000 0.771 85 Q CB 2.702 31.492 28.738 0.087 0.000 1.486 85 Q HN 0.358 nan 8.270 nan 0.000 0.422 86 Y N 0.470 120.795 120.300 0.042 0.000 2.301 86 Y HA 0.444 4.994 4.550 0.000 0.000 0.328 86 Y C 0.488 176.427 175.900 0.064 0.000 1.242 86 Y CA -0.240 57.888 58.100 0.048 0.000 1.323 86 Y CB 0.751 39.227 38.460 0.027 0.000 1.266 86 Y HN 0.641 nan 8.280 nan 0.000 0.527 87 A N 2.889 125.882 122.820 0.288 0.000 2.407 87 A HA 0.195 4.515 4.320 0.000 0.000 0.248 87 A C 1.168 178.835 177.584 0.138 0.000 1.082 87 A CA -0.492 51.679 52.037 0.223 0.000 0.785 87 A CB 0.366 19.570 19.000 0.340 0.000 1.020 87 A HN 0.976 nan 8.150 nan 0.000 0.489 88 K N -0.133 120.308 120.400 0.068 0.000 2.026 88 K HA -0.074 4.246 4.320 0.000 0.000 0.208 88 K C 0.897 177.520 176.600 0.039 0.000 1.048 88 K CA 1.894 58.200 56.287 0.032 0.000 0.929 88 K CB -0.264 32.233 32.500 -0.004 0.000 0.713 88 K HN 0.919 nan 8.250 nan 0.000 0.439 89 T N -1.100 113.484 114.554 0.051 0.000 2.930 89 T HA 0.258 4.608 4.350 0.000 0.000 0.290 89 T C -0.660 174.068 174.700 0.046 0.000 1.052 89 T CA -1.203 60.917 62.100 0.032 0.000 1.017 89 T CB 1.870 70.742 68.868 0.008 0.000 1.137 89 T HN -0.186 nan 8.240 nan 0.000 0.511 90 D N 1.667 122.084 120.400 0.028 0.000 2.423 90 D HA 0.340 4.980 4.640 0.000 0.000 0.238 90 D C 0.250 176.548 176.300 -0.004 0.000 1.142 90 D CA 0.308 54.323 54.000 0.024 0.000 0.884 90 D CB 0.735 41.533 40.800 -0.003 0.000 1.199 90 D HN 0.544 nan 8.370 nan 0.000 0.438 91 S N 1.037 116.735 115.700 -0.003 0.000 2.603 91 S HA 0.040 4.510 4.470 0.000 0.000 0.268 91 S C 0.858 175.425 174.600 -0.054 0.000 1.317 91 S CA -0.789 57.386 58.200 -0.042 0.000 1.012 91 S CB 0.920 64.106 63.200 -0.023 0.000 0.926 91 S HN 0.345 nan 8.310 nan 0.000 0.539 92 D N 1.555 121.917 120.400 -0.065 0.000 2.149 92 D HA -0.130 4.510 4.640 0.000 0.000 0.198 92 D C 2.012 178.280 176.300 -0.052 0.000 0.990 92 D CA 0.932 54.899 54.000 -0.056 0.000 0.839 92 D CB -0.225 40.542 40.800 -0.055 0.000 0.948 92 D HN 0.502 nan 8.370 nan 0.000 0.460 93 I N -0.276 120.264 120.570 -0.049 0.000 2.335 93 I HA -0.199 3.971 4.170 0.000 0.000 0.251 93 I C 2.077 178.155 176.117 -0.064 0.000 1.129 93 I CA 0.986 62.260 61.300 -0.044 0.000 1.402 93 I CB -1.115 36.866 38.000 -0.031 0.000 1.069 93 I HN -0.008 nan 8.210 nan 0.000 0.424 94 I N 1.684 122.201 120.570 -0.089 0.000 2.480 94 I HA -0.018 4.152 4.170 0.000 0.000 0.251 94 I C 2.870 178.906 176.117 -0.136 0.000 1.124 94 I CA 1.188 62.389 61.300 -0.165 0.000 1.444 94 I CB -1.273 36.586 38.000 -0.235 0.000 1.098 94 I HN 0.168 nan 8.210 nan 0.000 0.428 95 A N 0.892 123.660 122.820 -0.088 0.000 1.930 95 A HA -0.182 4.138 4.320 0.000 0.000 0.217 95 A C 2.063 179.615 177.584 -0.053 0.000 1.175 95 A CA 1.155 53.154 52.037 -0.063 0.000 0.627 95 A CB -0.544 18.428 19.000 -0.047 0.000 0.815 95 A HN 0.325 nan 8.150 nan 0.000 0.443 96 K N -1.182 119.188 120.400 -0.050 0.000 2.664 96 K HA 0.015 4.335 4.320 0.000 0.000 0.193 96 K C 0.792 177.371 176.600 -0.036 0.000 1.028 96 K CA 0.752 57.017 56.287 -0.037 0.000 1.005 96 K CB -0.239 32.242 32.500 -0.032 0.000 0.815 96 K HN 0.617 nan 8.250 nan 0.000 0.496 97 M N -1.108 118.463 119.600 -0.048 0.000 2.312 97 M HA 0.104 4.584 4.480 0.000 0.000 0.172 97 M C 0.691 176.966 176.300 -0.042 0.000 2.078 97 M CA -0.044 55.231 55.300 -0.041 0.000 1.133 97 M CB 0.107 32.677 32.600 -0.050 0.000 1.454 97 M HN -0.142 nan 8.290 nan 0.000 0.625 98 K N 0.000 120.360 120.400 -0.066 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 98 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543