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 2q3g_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMDSFKVVLE GPAPWGFRLQ GGKDFNVPLS ISRLTPGGKA AQAGVAVGDW DATA SEQUENCE VLSIDGENAG SLTHIEAQNK IRACGERLSL GLSRAITSL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.511 174.600 -0.148 0.000 1.055 0 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 0 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 1 M N 1.909 121.417 119.600 -0.154 0.000 2.501 1 M HA 0.511 4.997 4.480 0.010 0.000 0.293 1 M C -1.789 174.452 176.300 -0.099 0.000 1.192 1 M CA -0.512 54.674 55.300 -0.189 0.000 0.886 1 M CB 2.004 34.421 32.600 -0.305 0.000 1.710 1 M HN 0.562 nan 8.290 nan 0.000 0.457 2 D N 1.682 122.046 120.400 -0.059 0.000 2.308 2 D HA 0.478 5.123 4.640 0.010 0.000 0.242 2 D C -0.366 175.993 176.300 0.098 0.000 1.059 2 D CA 0.140 54.142 54.000 0.004 0.000 0.830 2 D CB 1.707 42.503 40.800 -0.007 0.000 1.161 2 D HN 0.597 nan 8.370 nan 0.000 0.494 3 S N 1.528 117.283 115.700 0.093 0.000 2.585 3 S HA 0.841 5.317 4.470 0.010 0.000 0.277 3 S C -0.258 174.486 174.600 0.240 0.000 1.241 3 S CA -0.668 57.600 58.200 0.113 0.000 1.041 3 S CB 0.762 63.976 63.200 0.023 0.000 0.987 3 S HN 0.454 nan 8.310 nan 0.000 0.512 4 F N -1.756 118.170 119.950 -0.040 0.000 2.817 4 F HA 0.823 5.356 4.527 0.010 0.000 0.317 4 F C -1.080 174.696 175.800 -0.040 0.000 1.168 4 F CA -1.168 56.809 58.000 -0.038 0.000 0.911 4 F CB 1.175 40.151 39.000 -0.040 0.000 1.337 4 F HN 0.727 nan 8.300 nan 0.000 0.464 5 K N 1.390 121.778 120.400 -0.020 0.000 2.422 5 K HA 0.858 5.184 4.320 0.010 0.000 0.251 5 K C -1.738 174.857 176.600 -0.009 0.000 0.933 5 K CA -0.040 56.172 56.287 -0.126 0.000 0.798 5 K CB 1.500 33.962 32.500 -0.064 0.000 1.238 5 K HN 1.690 nan 8.250 nan 0.000 0.428 6 V N -0.043 119.822 119.914 -0.083 0.000 3.001 6 V HA 0.861 4.986 4.120 0.010 0.000 0.314 6 V C -0.906 175.146 176.094 -0.069 0.000 1.099 6 V CA -0.739 61.550 62.300 -0.018 0.000 0.989 6 V CB 2.170 34.007 31.823 0.023 0.000 1.040 6 V HN 0.603 nan 8.190 nan 0.000 0.434 7 V N 4.180 124.071 119.914 -0.039 0.000 2.483 7 V HA 0.496 4.622 4.120 0.010 0.000 0.297 7 V C -0.206 175.871 176.094 -0.029 0.000 1.027 7 V CA -0.401 61.864 62.300 -0.059 0.000 0.855 7 V CB 1.371 33.174 31.823 -0.033 0.000 0.995 7 V HN 0.829 nan 8.190 nan 0.000 0.424 8 L N 4.033 125.207 121.223 -0.081 0.000 2.325 8 L HA 0.602 4.948 4.340 0.010 0.000 0.279 8 L C 0.144 177.117 176.870 0.171 0.000 1.054 8 L CA -0.516 54.350 54.840 0.043 0.000 0.804 8 L CB 1.425 43.490 42.059 0.011 0.000 1.200 8 L HN 0.599 nan 8.230 nan 0.000 0.436 9 E N 1.388 121.771 120.200 0.304 0.000 2.134 9 E HA 0.355 4.711 4.350 0.010 0.000 0.278 9 E C 0.109 176.934 176.600 0.376 0.000 0.959 9 E CA -0.476 56.097 56.400 0.287 0.000 0.783 9 E CB 1.856 31.650 29.700 0.156 0.000 1.095 9 E HN 0.767 nan 8.360 nan 0.000 0.399 10 G N 3.622 112.642 108.800 0.367 0.000 2.611 10 G HA2 0.238 4.204 3.960 0.010 0.000 0.273 10 G HA3 0.238 4.204 3.960 0.010 0.000 0.273 10 G C -1.970 172.910 174.900 -0.033 0.000 1.305 10 G CA -0.727 44.417 45.100 0.073 0.000 1.010 10 G HN 0.358 nan 8.290 nan 0.000 0.509 11 P HA 0.396 nan 4.420 nan 0.000 0.276 11 P C 0.116 177.014 177.300 -0.669 0.000 1.252 11 P CA -0.198 62.723 63.100 -0.299 0.000 0.802 11 P CB 0.738 32.325 31.700 -0.188 0.000 1.035 12 A N 2.877 125.096 122.820 -1.002 0.000 2.583 12 A HA 0.218 4.544 4.320 0.010 0.000 0.231 12 A C -1.506 175.748 177.584 -0.551 0.000 1.065 12 A CA -0.448 50.926 52.037 -1.104 0.000 0.760 12 A CB -1.724 16.748 19.000 -0.880 0.000 1.001 12 A HN 0.522 nan 8.150 nan 0.000 0.509 13 P HA 0.210 nan 4.420 nan 0.000 0.277 13 P C -0.397 176.667 177.300 -0.394 0.000 1.240 13 P CA -0.299 62.531 63.100 -0.451 0.000 0.798 13 P CB 0.564 32.138 31.700 -0.211 0.000 0.979 14 W N 0.525 121.809 121.300 -0.027 0.000 2.812 14 W HA 0.277 4.939 4.660 0.004 0.000 0.263 14 W C 1.246 177.851 176.519 0.145 0.000 1.284 14 W CA 0.409 57.802 57.345 0.081 0.000 1.430 14 W CB -0.088 29.476 29.460 0.174 0.000 1.088 14 W HN 0.656 nan 8.180 nan 0.000 0.623 15 G N 0.961 109.889 108.800 0.213 0.000 2.207 15 G HA2 -0.209 3.757 3.960 0.010 0.000 0.216 15 G HA3 -0.209 3.757 3.960 0.010 0.000 0.216 15 G C -0.584 174.494 174.900 0.297 0.000 1.053 15 G CA -0.154 45.062 45.100 0.192 0.000 0.764 15 G HN 0.426 nan 8.290 nan 0.000 0.495 16 F N -2.181 117.838 119.950 0.116 0.000 2.686 16 F HA 0.876 5.407 4.527 0.005 0.000 0.311 16 F C -0.696 175.145 175.800 0.069 0.000 1.128 16 F CA -1.886 56.164 58.000 0.083 0.000 0.946 16 F CB 1.262 40.308 39.000 0.077 0.000 1.336 16 F HN 0.204 nan 8.300 nan 0.000 0.457 17 R N 2.233 122.876 120.500 0.238 0.000 2.740 17 R HA 0.759 5.104 4.340 0.010 0.000 0.282 17 R C -1.729 174.721 176.300 0.250 0.000 0.969 17 R CA -0.800 55.382 56.100 0.137 0.000 0.918 17 R CB 1.913 32.266 30.300 0.087 0.000 1.175 17 R HN 0.927 nan 8.270 nan 0.000 0.464 18 L N 3.050 124.382 121.223 0.182 0.000 2.375 18 L HA 0.435 4.781 4.340 0.010 0.000 0.268 18 L C -0.123 176.854 176.870 0.179 0.000 1.058 18 L CA -0.598 54.333 54.840 0.152 0.000 0.803 18 L CB 1.708 43.765 42.059 -0.004 0.000 1.212 18 L HN 0.684 nan 8.230 nan 0.000 0.451 19 Q N 0.928 120.791 119.800 0.104 0.000 2.451 19 Q HA 0.778 5.124 4.340 0.010 0.000 0.281 19 Q C -0.207 175.762 176.000 -0.053 0.000 1.099 19 Q CA -0.405 55.397 55.803 -0.002 0.000 0.806 19 Q CB 2.509 31.194 28.738 -0.089 0.000 1.419 19 Q HN 0.784 nan 8.270 nan 0.000 0.427 20 G N -0.417 108.220 108.800 -0.272 0.000 2.660 20 G HA2 0.319 4.285 3.960 0.010 0.000 0.215 20 G HA3 0.319 4.285 3.960 0.010 0.000 0.215 20 G C 0.118 175.059 174.900 0.070 0.000 1.345 20 G CA -0.226 44.759 45.100 -0.191 0.000 0.877 20 G HN 2.069 nan 8.290 nan 0.000 0.549 21 G N -1.794 107.069 108.800 0.105 0.000 2.347 21 G HA2 0.535 4.501 3.960 0.010 0.000 0.477 21 G HA3 0.535 4.501 3.960 0.010 0.000 0.477 21 G C 0.581 175.578 174.900 0.161 0.000 1.349 21 G CA 0.530 45.725 45.100 0.157 0.000 1.000 21 G HN 1.952 nan 8.290 nan 0.000 0.605 22 K N -0.950 119.507 120.400 0.095 0.000 2.283 22 K HA -0.062 4.264 4.320 0.010 0.000 0.202 22 K C 1.439 178.063 176.600 0.040 0.000 1.048 22 K CA 2.123 58.437 56.287 0.045 0.000 0.948 22 K CB -0.076 32.434 32.500 0.017 0.000 0.742 22 K HN 0.482 nan 8.250 nan 0.000 0.458 23 D N 0.102 120.536 120.400 0.058 0.000 2.363 23 D HA -0.053 4.593 4.640 0.010 0.000 0.220 23 D C 0.254 176.401 176.300 -0.256 0.000 0.994 23 D CA 0.238 54.187 54.000 -0.085 0.000 0.890 23 D CB -0.155 40.574 40.800 -0.118 0.000 0.906 23 D HN 0.181 nan 8.370 nan 0.000 0.530 24 F N 0.350 120.287 119.950 -0.021 0.000 2.525 24 F HA 0.354 4.888 4.527 0.012 0.000 0.346 24 F C 1.396 177.171 175.800 -0.041 0.000 1.072 24 F CA -1.145 56.834 58.000 -0.035 0.000 1.033 24 F CB 0.748 39.724 39.000 -0.040 0.000 1.324 24 F HN -0.355 nan 8.300 nan 0.000 0.491 25 N N -0.005 118.802 118.700 0.178 0.000 2.268 25 N HA 0.138 4.884 4.740 0.010 0.000 0.204 25 N C -1.024 174.508 175.510 0.038 0.000 1.124 25 N CA 0.293 53.386 53.050 0.071 0.000 0.838 25 N CB 0.465 38.982 38.487 0.051 0.000 0.994 25 N HN 0.283 nan 8.380 nan 0.000 0.489 26 V N -2.817 117.118 119.914 0.034 0.000 2.876 26 V HA 0.742 4.868 4.120 0.010 0.000 0.312 26 V C -2.853 173.149 176.094 -0.154 0.000 1.085 26 V CA -2.478 59.778 62.300 -0.073 0.000 0.945 26 V CB 2.588 34.369 31.823 -0.070 0.000 1.017 26 V HN -0.253 nan 8.190 nan 0.000 0.428 27 P HA 0.352 nan 4.420 nan 0.000 0.275 27 P C -0.543 176.535 177.300 -0.370 0.000 1.266 27 P CA -0.561 62.287 63.100 -0.420 0.000 0.793 27 P CB 0.490 31.732 31.700 -0.763 0.000 1.074 28 L N 1.009 122.080 121.223 -0.254 0.000 2.453 28 L HA 0.357 4.703 4.340 0.010 0.000 0.272 28 L C 0.168 176.938 176.870 -0.167 0.000 1.182 28 L CA 1.234 55.982 54.840 -0.154 0.000 0.858 28 L CB -0.342 41.658 42.059 -0.098 0.000 1.120 28 L HN 0.620 nan 8.230 nan 0.000 0.474 29 S N 4.575 120.224 115.700 -0.085 0.000 2.625 29 S HA 0.608 5.083 4.470 0.010 0.000 0.271 29 S C -0.813 173.807 174.600 0.033 0.000 1.161 29 S CA -1.074 57.124 58.200 -0.002 0.000 0.820 29 S CB 1.000 64.224 63.200 0.040 0.000 1.137 29 S HN 0.371 nan 8.310 nan 0.000 0.470 30 I N 3.407 124.007 120.570 0.049 0.000 2.379 30 I HA 0.228 4.404 4.170 0.010 0.000 0.290 30 I C 1.547 177.717 176.117 0.088 0.000 1.063 30 I CA -0.041 61.298 61.300 0.065 0.000 1.351 30 I CB 0.584 38.590 38.000 0.010 0.000 1.410 30 I HN 1.007 nan 8.210 nan 0.000 0.505 31 S N 6.416 122.177 115.700 0.103 0.000 2.492 31 S HA 0.215 4.690 4.470 0.010 0.000 0.218 31 S C 0.800 175.448 174.600 0.080 0.000 1.016 31 S CA -0.203 58.043 58.200 0.076 0.000 0.916 31 S CB 0.713 63.945 63.200 0.053 0.000 0.791 31 S HN 0.713 nan 8.310 nan 0.000 0.513 32 R N -0.338 120.228 120.500 0.110 0.000 2.594 32 R HA 0.623 4.969 4.340 0.010 0.000 0.265 32 R C -2.309 174.075 176.300 0.141 0.000 1.070 32 R CA -0.639 55.522 56.100 0.101 0.000 0.909 32 R CB 1.358 31.707 30.300 0.081 0.000 1.243 32 R HN 0.287 nan 8.270 nan 0.000 0.455 33 L N 1.951 123.244 121.223 0.118 0.000 2.386 33 L HA 0.443 4.789 4.340 0.010 0.000 0.271 33 L C -0.326 176.607 176.870 0.104 0.000 0.993 33 L CA -0.889 54.033 54.840 0.138 0.000 0.819 33 L CB 2.603 44.731 42.059 0.114 0.000 1.294 33 L HN 0.658 nan 8.230 nan 0.000 0.414 34 T N 3.441 118.062 114.554 0.112 0.000 2.799 34 T HA 0.178 4.533 4.350 0.010 0.000 0.296 34 T C -2.381 172.362 174.700 0.071 0.000 0.947 34 T CA -0.820 61.327 62.100 0.079 0.000 1.141 34 T CB 0.363 69.275 68.868 0.074 0.000 0.891 34 T HN 0.239 nan 8.240 nan 0.000 0.533 35 P HA 0.209 nan 4.420 nan 0.000 0.264 35 P C 1.100 178.426 177.300 0.044 0.000 1.193 35 P CA 0.625 63.752 63.100 0.045 0.000 0.763 35 P CB 0.285 32.005 31.700 0.034 0.000 0.810 36 G N 2.084 110.912 108.800 0.046 0.000 2.184 36 G HA2 -0.197 3.769 3.960 0.010 0.000 0.264 36 G HA3 -0.197 3.769 3.960 0.010 0.000 0.264 36 G C 0.680 175.613 174.900 0.054 0.000 0.975 36 G CA -0.007 45.119 45.100 0.043 0.000 0.642 36 G HN 0.888 nan 8.290 nan 0.000 0.536 37 G N -0.769 108.073 108.800 0.071 0.000 2.621 37 G HA2 0.497 4.462 3.960 0.010 0.000 0.271 37 G HA3 0.497 4.462 3.960 0.010 0.000 0.271 37 G C 0.957 175.930 174.900 0.123 0.000 1.236 37 G CA 0.412 45.568 45.100 0.092 0.000 0.958 37 G HN 0.341 nan 8.290 nan 0.000 0.512 38 K N -0.122 120.378 120.400 0.166 0.000 2.057 38 K HA -0.067 4.258 4.320 0.010 0.000 0.206 38 K C 2.860 179.581 176.600 0.200 0.000 1.050 38 K CA 1.304 57.711 56.287 0.200 0.000 0.935 38 K CB -0.187 32.490 32.500 0.295 0.000 0.715 38 K HN 0.411 nan 8.250 nan 0.000 0.439 39 A N 1.657 124.625 122.820 0.247 0.000 1.877 39 A HA -0.137 4.189 4.320 0.010 0.000 0.216 39 A C 2.407 180.059 177.584 0.113 0.000 1.186 39 A CA 1.912 54.051 52.037 0.170 0.000 0.620 39 A CB -0.787 18.334 19.000 0.203 0.000 0.822 39 A HN 0.333 nan 8.150 nan 0.000 0.443 40 A N -1.152 121.740 122.820 0.120 0.000 1.908 40 A HA -0.203 4.123 4.320 0.010 0.000 0.218 40 A C 2.095 179.721 177.584 0.070 0.000 1.181 40 A CA 1.703 53.791 52.037 0.085 0.000 0.627 40 A CB -0.506 18.543 19.000 0.080 0.000 0.818 40 A HN 0.506 nan 8.150 nan 0.000 0.445 41 Q N -0.684 119.162 119.800 0.077 0.000 2.224 41 Q HA -0.052 4.294 4.340 0.010 0.000 0.203 41 Q C 2.167 178.203 176.000 0.059 0.000 0.970 41 Q CA 1.355 57.195 55.803 0.062 0.000 0.865 41 Q CB -0.565 28.213 28.738 0.066 0.000 0.922 41 Q HN 0.679 nan 8.270 nan 0.000 0.445 42 A N -0.352 122.513 122.820 0.074 0.000 2.206 42 A HA 0.272 4.598 4.320 0.010 0.000 0.211 42 A C 1.460 179.087 177.584 0.073 0.000 1.158 42 A CA 1.128 53.208 52.037 0.072 0.000 0.761 42 A CB -0.108 18.938 19.000 0.078 0.000 0.801 42 A HN 0.424 nan 8.150 nan 0.000 0.473 43 G N -1.729 107.107 108.800 0.060 0.000 2.148 43 G HA2 -0.156 3.810 3.960 0.010 0.000 0.203 43 G HA3 -0.156 3.810 3.960 0.010 0.000 0.203 43 G C 0.125 175.072 174.900 0.078 0.000 0.993 43 G CA -0.045 45.075 45.100 0.033 0.000 0.661 43 G HN 0.705 nan 8.290 nan 0.000 0.518 44 V N 0.602 120.585 119.914 0.116 0.000 2.924 44 V HA 0.643 4.768 4.120 0.010 0.000 0.305 44 V C 0.881 177.026 176.094 0.085 0.000 1.073 44 V CA 0.534 62.913 62.300 0.132 0.000 1.098 44 V CB 1.484 33.322 31.823 0.026 0.000 1.000 44 V HN 1.386 nan 8.190 nan 0.000 0.484 45 A N 3.299 126.175 122.820 0.092 0.000 2.435 45 A HA 0.738 5.064 4.320 0.010 0.000 0.304 45 A C -0.660 176.964 177.584 0.066 0.000 1.064 45 A CA -0.655 51.420 52.037 0.064 0.000 0.727 45 A CB 1.530 20.557 19.000 0.046 0.000 1.284 45 A HN 0.611 nan 8.150 nan 0.000 0.415 46 V N 1.593 121.544 119.914 0.062 0.000 2.644 46 V HA 0.365 4.490 4.120 0.010 0.000 0.305 46 V C 1.598 177.737 176.094 0.075 0.000 1.053 46 V CA 2.226 64.567 62.300 0.068 0.000 1.186 46 V CB 0.283 32.143 31.823 0.062 0.000 0.895 46 V HN 2.138 nan 8.190 nan 0.000 0.490 47 G N 3.707 112.565 108.800 0.097 0.000 2.213 47 G HA2 -0.180 3.786 3.960 0.010 0.000 0.226 47 G HA3 -0.180 3.786 3.960 0.010 0.000 0.226 47 G C -0.080 174.931 174.900 0.186 0.000 0.992 47 G CA -0.047 45.133 45.100 0.134 0.000 0.632 47 G HN 0.680 nan 8.290 nan 0.000 0.511 48 D N 0.697 121.181 120.400 0.140 0.000 2.458 48 D HA 0.302 4.948 4.640 0.010 0.000 0.243 48 D C 0.580 177.030 176.300 0.250 0.000 1.146 48 D CA 0.098 54.188 54.000 0.150 0.000 0.877 48 D CB 0.312 41.177 40.800 0.108 0.000 1.176 48 D HN 0.216 nan 8.370 nan 0.000 0.461 49 W N 1.604 122.883 121.300 -0.035 0.000 2.218 49 W HA 0.227 4.891 4.660 0.007 0.000 0.326 49 W C -0.009 176.444 176.519 -0.110 0.000 1.276 49 W CA -0.746 56.566 57.345 -0.055 0.000 1.210 49 W CB 0.260 29.698 29.460 -0.036 0.000 1.143 49 W HN -0.034 nan 8.180 nan 0.000 0.563 50 V N 6.002 125.965 119.914 0.081 0.000 2.348 50 V HA 0.084 4.210 4.120 0.010 0.000 0.270 50 V C 0.967 177.054 176.094 -0.012 0.000 1.037 50 V CA -0.284 61.995 62.300 -0.035 0.000 0.872 50 V CB 0.456 32.229 31.823 -0.084 0.000 1.002 50 V HN 0.543 nan 8.190 nan 0.000 0.464 51 L N 3.292 124.500 121.223 -0.025 0.000 2.249 51 L HA 0.185 4.531 4.340 0.010 0.000 0.207 51 L C 0.926 177.773 176.870 -0.039 0.000 1.090 51 L CA 0.690 55.526 54.840 -0.008 0.000 0.802 51 L CB 0.189 42.243 42.059 -0.009 0.000 0.947 51 L HN 0.802 nan 8.230 nan 0.000 0.453 52 S N -0.707 114.949 115.700 -0.074 0.000 2.550 52 S HA 0.655 5.130 4.470 0.010 0.000 0.270 52 S C -0.963 173.580 174.600 -0.094 0.000 1.145 52 S CA -0.752 57.405 58.200 -0.072 0.000 0.852 52 S CB 2.154 65.314 63.200 -0.066 0.000 1.119 52 S HN 0.049 nan 8.310 nan 0.000 0.465 53 I N 1.673 122.196 120.570 -0.078 0.000 2.468 53 I HA 0.370 4.546 4.170 0.010 0.000 0.284 53 I C -0.903 175.170 176.117 -0.074 0.000 1.038 53 I CA -0.461 60.786 61.300 -0.087 0.000 1.083 53 I CB 1.623 39.582 38.000 -0.068 0.000 1.223 53 I HN 0.736 nan 8.210 nan 0.000 0.443 54 D N 5.370 125.718 120.400 -0.087 0.000 2.701 54 D HA -0.207 4.439 4.640 0.010 0.000 0.235 54 D C 1.207 177.479 176.300 -0.048 0.000 1.155 54 D CA 1.909 55.870 54.000 -0.066 0.000 0.649 54 D CB -0.741 40.027 40.800 -0.054 0.000 1.050 54 D HN 1.152 nan 8.370 nan 0.000 0.425 55 G N -0.321 108.448 108.800 -0.051 0.000 2.253 55 G HA2 -0.368 3.598 3.960 0.010 0.000 0.251 55 G HA3 -0.368 3.598 3.960 0.010 0.000 0.251 55 G C 0.200 175.080 174.900 -0.032 0.000 0.998 55 G CA 0.461 45.538 45.100 -0.038 0.000 0.621 55 G HN 0.593 nan 8.290 nan 0.000 0.524 56 E N 1.043 121.223 120.200 -0.033 0.000 2.289 56 E HA 0.364 4.719 4.350 0.010 0.000 0.278 56 E C 0.339 176.921 176.600 -0.029 0.000 1.032 56 E CA -0.741 55.643 56.400 -0.026 0.000 0.854 56 E CB 0.274 29.960 29.700 -0.023 0.000 1.046 56 E HN 0.212 nan 8.360 nan 0.000 0.409 57 N N 3.374 122.061 118.700 -0.022 0.000 2.438 57 N HA -0.034 4.711 4.740 0.010 0.000 0.267 57 N C 0.176 175.673 175.510 -0.021 0.000 1.222 57 N CA 0.349 53.388 53.050 -0.020 0.000 0.930 57 N CB 1.241 39.721 38.487 -0.011 0.000 1.083 57 N HN 0.610 nan 8.380 nan 0.000 0.476 58 A N 3.407 126.210 122.820 -0.027 0.000 2.066 58 A HA 0.006 4.332 4.320 0.010 0.000 0.218 58 A C 1.884 179.451 177.584 -0.029 0.000 1.157 58 A CA 1.330 53.347 52.037 -0.033 0.000 0.670 58 A CB -0.480 18.494 19.000 -0.045 0.000 0.804 58 A HN 0.720 nan 8.150 nan 0.000 0.453 59 G N -0.014 108.772 108.800 -0.023 0.000 2.509 59 G HA2 -0.080 3.885 3.960 0.010 0.000 0.218 59 G HA3 -0.080 3.885 3.960 0.010 0.000 0.218 59 G C 1.545 176.436 174.900 -0.015 0.000 1.124 59 G CA 1.317 46.402 45.100 -0.024 0.000 0.776 59 G HN 0.848 nan 8.290 nan 0.000 0.547 60 S N -0.632 115.062 115.700 -0.011 0.000 2.605 60 S HA 0.424 4.900 4.470 0.010 0.000 0.217 60 S C 0.516 175.115 174.600 -0.002 0.000 0.958 60 S CA -0.527 57.669 58.200 -0.006 0.000 0.919 60 S CB -0.062 63.135 63.200 -0.006 0.000 0.780 60 S HN 0.124 nan 8.310 nan 0.000 0.507 61 L N 2.701 123.923 121.223 -0.002 0.000 2.317 61 L HA 0.483 4.829 4.340 0.010 0.000 0.281 61 L C 0.730 177.617 176.870 0.028 0.000 1.024 61 L CA -0.862 53.981 54.840 0.005 0.000 0.810 61 L CB 1.825 43.880 42.059 -0.008 0.000 1.240 61 L HN 0.205 nan 8.230 nan 0.000 0.427 62 T N -3.161 111.420 114.554 0.045 0.000 2.748 62 T HA -0.017 4.339 4.350 0.010 0.000 0.304 62 T C 1.139 175.917 174.700 0.129 0.000 1.041 62 T CA 0.052 62.211 62.100 0.098 0.000 1.033 62 T CB 0.742 69.663 68.868 0.089 0.000 0.995 62 T HN 0.681 nan 8.240 nan 0.000 0.536 63 H N 0.538 119.694 119.070 0.144 0.000 2.289 63 H HA -0.066 4.495 4.556 0.008 0.000 0.296 63 H C 1.877 177.253 175.328 0.080 0.000 1.091 63 H CA 2.384 58.506 56.048 0.123 0.000 1.274 63 H CB -0.349 29.551 29.762 0.230 0.000 1.364 63 H HN 0.614 nan 8.280 nan 0.000 0.490 64 I N 0.159 120.842 120.570 0.188 0.000 2.315 64 I HA -0.199 3.977 4.170 0.010 0.000 0.248 64 I C 2.201 178.336 176.117 0.029 0.000 1.117 64 I CA 1.419 62.779 61.300 0.100 0.000 1.404 64 I CB -0.302 37.770 38.000 0.120 0.000 1.071 64 I HN 0.436 nan 8.210 nan 0.000 0.419 65 E N 0.988 121.206 120.200 0.031 0.000 2.118 65 E HA -0.224 4.132 4.350 0.010 0.000 0.195 65 E C 2.327 178.920 176.600 -0.013 0.000 0.992 65 E CA 1.330 57.736 56.400 0.011 0.000 0.804 65 E CB -0.163 29.546 29.700 0.014 0.000 0.741 65 E HN 0.520 nan 8.360 nan 0.000 0.458 66 A N 1.132 123.928 122.820 -0.039 0.000 1.898 66 A HA -0.249 4.077 4.320 0.010 0.000 0.216 66 A C 2.055 179.602 177.584 -0.061 0.000 1.181 66 A CA 1.351 53.351 52.037 -0.061 0.000 0.620 66 A CB -0.419 18.521 19.000 -0.100 0.000 0.819 66 A HN 0.169 nan 8.150 nan 0.000 0.442 67 Q N -0.253 119.487 119.800 -0.099 0.000 2.096 67 Q HA -0.190 4.155 4.340 0.010 0.000 0.204 67 Q C 1.843 177.835 176.000 -0.014 0.000 0.982 67 Q CA 1.522 57.286 55.803 -0.066 0.000 0.850 67 Q CB -0.267 28.431 28.738 -0.067 0.000 0.901 67 Q HN 0.625 nan 8.270 nan 0.000 0.422 68 N N 0.751 119.449 118.700 -0.004 0.000 2.166 68 N HA -0.154 4.592 4.740 0.010 0.000 0.186 68 N C 1.561 177.081 175.510 0.015 0.000 1.019 68 N CA 1.084 54.140 53.050 0.011 0.000 0.856 68 N CB -0.180 38.315 38.487 0.013 0.000 0.993 68 N HN 0.053 nan 8.380 nan 0.000 0.426 69 K N 1.143 121.546 120.400 0.005 0.000 2.097 69 K HA 0.066 4.392 4.320 0.010 0.000 0.206 69 K C 1.880 178.487 176.600 0.012 0.000 1.049 69 K CA 0.752 57.040 56.287 0.003 0.000 0.933 69 K CB -0.265 32.228 32.500 -0.012 0.000 0.717 69 K HN 0.159 nan 8.250 nan 0.000 0.442 70 I N -0.076 120.508 120.570 0.022 0.000 2.233 70 I HA -0.211 3.964 4.170 0.010 0.000 0.243 70 I C 2.242 178.438 176.117 0.131 0.000 1.093 70 I CA 1.113 62.443 61.300 0.050 0.000 1.380 70 I CB -0.164 37.876 38.000 0.066 0.000 1.067 70 I HN 0.078 nan 8.210 nan 0.000 0.413 71 R N 0.718 121.278 120.500 0.099 0.000 2.148 71 R HA -0.034 4.312 4.340 0.010 0.000 0.227 71 R C 1.753 178.113 176.300 0.100 0.000 1.103 71 R CA 1.275 57.439 56.100 0.107 0.000 0.983 71 R CB -0.262 30.068 30.300 0.051 0.000 0.874 71 R HN 0.322 nan 8.270 nan 0.000 0.451 72 A N 0.511 123.376 122.820 0.075 0.000 2.415 72 A HA 0.021 4.347 4.320 0.010 0.000 0.248 72 A C 1.847 179.472 177.584 0.069 0.000 1.299 72 A CA -0.064 52.009 52.037 0.061 0.000 0.899 72 A CB -0.457 18.565 19.000 0.037 0.000 0.997 72 A HN 0.597 nan 8.150 nan 0.000 0.506 73 C N -2.764 116.596 119.300 0.100 0.000 2.522 73 C HA 0.483 4.948 4.460 0.010 0.000 0.271 73 C C 1.714 176.768 174.990 0.107 0.000 1.425 73 C CA -0.020 59.047 59.018 0.081 0.000 1.751 73 C CB -1.599 26.170 27.740 0.049 0.000 1.775 73 C HN 1.522 nan 8.230 nan 0.000 0.557 74 G N 0.857 109.739 108.800 0.137 0.000 2.528 74 G HA2 -0.344 3.621 3.960 0.010 0.000 0.262 74 G HA3 -0.344 3.621 3.960 0.010 0.000 0.262 74 G C 0.612 175.629 174.900 0.196 0.000 1.200 74 G CA 0.611 45.788 45.100 0.127 0.000 0.951 74 G HN 0.533 nan 8.290 nan 0.000 0.566 75 E N 0.329 120.621 120.200 0.152 0.000 2.208 75 E HA 0.063 4.418 4.350 0.010 0.000 0.193 75 E C 1.263 178.023 176.600 0.267 0.000 0.988 75 E CA 0.798 57.304 56.400 0.177 0.000 0.828 75 E CB 0.088 29.851 29.700 0.105 0.000 0.763 75 E HN 0.450 nan 8.360 nan 0.000 0.478 76 R N -0.155 120.457 120.500 0.186 0.000 2.795 76 R HA 0.471 4.816 4.340 0.010 0.000 0.275 76 R C -1.579 174.670 176.300 -0.086 0.000 0.981 76 R CA -0.967 55.194 56.100 0.102 0.000 0.917 76 R CB 1.812 32.139 30.300 0.045 0.000 1.202 76 R HN -0.041 nan 8.270 nan 0.000 0.469 77 L N 1.515 122.532 121.223 -0.343 0.000 2.372 77 L HA 0.380 4.725 4.340 0.010 0.000 0.273 77 L C -0.810 175.864 176.870 -0.327 0.000 0.989 77 L CA -0.143 54.398 54.840 -0.498 0.000 0.841 77 L CB 1.816 43.184 42.059 -1.153 0.000 1.225 77 L HN 0.727 nan 8.230 nan 0.000 0.414 78 S N 5.703 121.276 115.700 -0.211 0.000 2.457 78 S HA 0.766 5.241 4.470 0.010 0.000 0.289 78 S C -0.552 173.939 174.600 -0.182 0.000 1.163 78 S CA -0.671 57.431 58.200 -0.163 0.000 1.078 78 S CB 0.721 63.856 63.200 -0.107 0.000 0.987 78 S HN 0.578 nan 8.310 nan 0.000 0.482 79 L N 3.302 124.404 121.223 -0.202 0.000 2.349 79 L HA 0.625 4.970 4.340 0.010 0.000 0.278 79 L C 0.625 177.348 176.870 -0.245 0.000 0.996 79 L CA -0.857 53.843 54.840 -0.233 0.000 0.825 79 L CB 1.908 43.785 42.059 -0.302 0.000 1.243 79 L HN 0.931 nan 8.230 nan 0.000 0.412 80 G N 4.390 113.062 108.800 -0.214 0.000 2.325 80 G HA2 0.663 4.629 3.960 0.010 0.000 0.298 80 G HA3 0.663 4.629 3.960 0.010 0.000 0.298 80 G C -0.669 174.058 174.900 -0.288 0.000 1.134 80 G CA -0.245 44.716 45.100 -0.233 0.000 0.876 80 G HN 0.380 nan 8.290 nan 0.000 0.452 81 L N 1.005 121.946 121.223 -0.470 0.000 2.327 81 L HA 0.783 5.129 4.340 0.010 0.000 0.258 81 L C 0.036 176.690 176.870 -0.360 0.000 1.024 81 L CA -1.005 53.535 54.840 -0.500 0.000 0.825 81 L CB 2.567 44.071 42.059 -0.925 0.000 1.386 81 L HN 0.566 nan 8.230 nan 0.000 0.417 82 S N 0.405 116.030 115.700 -0.125 0.000 2.546 82 S HA 0.616 5.091 4.470 0.010 0.000 0.274 82 S C -1.398 173.202 174.600 -0.000 0.000 1.121 82 S CA -0.678 57.510 58.200 -0.019 0.000 0.887 82 S CB 1.964 65.124 63.200 -0.068 0.000 1.094 82 S HN 0.621 nan 8.310 nan 0.000 0.474 83 R N 2.452 122.976 120.500 0.039 0.000 2.534 83 R HA 0.732 5.077 4.340 0.010 0.000 0.301 83 R C -0.270 175.951 176.300 -0.132 0.000 0.961 83 R CA -0.569 55.525 56.100 -0.010 0.000 0.871 83 R CB 1.404 31.751 30.300 0.078 0.000 1.170 83 R HN 0.780 nan 8.270 nan 0.000 0.446 84 A N 4.987 127.696 122.820 -0.185 0.000 2.540 84 A HA 0.140 4.465 4.320 0.010 0.000 0.239 84 A C 0.117 177.636 177.584 -0.108 0.000 1.061 84 A CA 0.146 52.074 52.037 -0.181 0.000 0.758 84 A CB -0.065 18.848 19.000 -0.146 0.000 0.991 84 A HN 0.760 nan 8.150 nan 0.000 0.502 85 I N 2.777 123.285 120.570 -0.103 0.000 2.282 85 I HA 0.103 4.278 4.170 0.010 0.000 0.290 85 I C 0.171 176.253 176.117 -0.058 0.000 1.090 85 I CA 0.127 61.384 61.300 -0.072 0.000 1.231 85 I CB 0.677 38.637 38.000 -0.066 0.000 1.434 85 I HN 0.543 nan 8.210 nan 0.000 0.487 86 T N 4.322 118.847 114.554 -0.047 0.000 3.176 86 T HA 0.132 4.487 4.350 0.010 0.000 0.301 86 T C 0.531 175.214 174.700 -0.028 0.000 1.115 86 T CA -0.232 61.848 62.100 -0.034 0.000 1.027 86 T CB -0.182 68.671 68.868 -0.026 0.000 1.063 86 T HN 0.424 nan 8.240 nan 0.000 0.669 87 S N 4.034 119.717 115.700 -0.027 0.000 2.505 87 S HA 0.372 4.848 4.470 0.010 0.000 0.276 87 S C 0.445 175.035 174.600 -0.017 0.000 1.274 87 S CA -0.610 57.577 58.200 -0.023 0.000 1.053 87 S CB 0.352 63.538 63.200 -0.023 0.000 0.919 87 S HN 0.473 nan 8.310 nan 0.000 0.490 88 L N 0.000 121.214 121.223 -0.015 0.000 2.949 88 L HA 0.000 4.346 4.340 0.010 0.000 0.249 88 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 88 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 88 L HN 0.000 nan 8.230 nan 0.000 0.502