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 3d3c_1_K DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMQNQR IRIRLKAFDH RLIDQATAEI VETAKRTGAQ VRGPIPLPTR DATA SEQUENCE SRTHLRLVDI VEPTEKTVDD LMRLDLAAGV DVQISLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -4 G C 0.000 174.899 174.900 -0.001 0.000 0.946 -4 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -3 P HA 0.050 nan 4.420 nan 0.000 0.227 -3 P C 1.995 179.294 177.300 -0.001 0.000 1.161 -3 P CA 0.063 63.162 63.100 -0.001 0.000 0.788 -3 P CB 0.581 32.280 31.700 -0.001 0.000 0.822 -2 L N -0.111 121.111 121.223 -0.001 0.000 2.127 -2 L HA -0.095 4.245 4.340 -0.001 0.000 0.211 -2 L C 2.472 179.342 176.870 -0.001 0.000 1.089 -2 L CA 1.678 56.518 54.840 -0.001 0.000 0.757 -2 L CB -1.300 40.758 42.059 -0.001 0.000 0.899 -2 L HN 0.083 nan 8.230 nan 0.000 0.434 -1 G N -1.791 107.008 108.800 -0.001 0.000 2.776 -1 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.209 -1 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.209 -1 G C 1.088 175.988 174.900 -0.001 0.000 1.145 -1 G CA 0.545 45.644 45.100 -0.001 0.000 0.791 -1 G HN 0.369 nan 8.290 nan 0.000 0.530 0 S N -0.290 115.409 115.700 -0.001 0.000 2.937 0 S HA 0.368 4.837 4.470 -0.001 0.000 0.252 0 S C 0.126 174.726 174.600 -0.001 0.000 1.022 0 S CA -0.381 57.819 58.200 -0.001 0.000 1.079 0 S CB 0.304 63.504 63.200 -0.001 0.000 1.035 0 S HN 0.236 nan 8.310 nan 0.000 0.594 1 M N 1.634 121.234 119.600 -0.001 0.000 2.078 1 M HA 0.356 4.835 4.480 -0.001 0.000 0.320 1 M C 0.815 177.114 176.300 -0.001 0.000 0.969 1 M CA -0.245 55.054 55.300 -0.001 0.000 0.929 1 M CB 1.703 34.302 32.600 -0.001 0.000 1.504 1 M HN 0.021 nan 8.290 nan 0.000 0.419 2 Q N 1.266 121.066 119.800 -0.001 0.000 2.297 2 Q HA 0.006 4.345 4.340 -0.001 0.000 0.204 2 Q C 0.185 176.184 176.000 -0.001 0.000 0.962 2 Q CA 0.832 56.635 55.803 -0.001 0.000 0.879 2 Q CB 0.264 29.002 28.738 -0.001 0.000 0.947 2 Q HN 0.637 nan 8.270 nan 0.000 0.462 3 N N 0.894 119.594 118.700 -0.001 0.000 2.485 3 N HA 0.037 4.776 4.740 -0.001 0.000 0.243 3 N C -0.706 174.803 175.510 -0.001 0.000 0.987 3 N CA -0.243 52.807 53.050 -0.001 0.000 0.940 3 N CB 0.578 39.064 38.487 -0.001 0.000 1.122 3 N HN -0.023 nan 8.380 nan 0.000 0.509 4 Q N 3.182 122.982 119.800 -0.001 0.000 3.026 4 Q HA 0.102 4.441 4.340 -0.001 0.000 0.258 4 Q C -0.577 175.422 176.000 -0.001 0.000 1.388 4 Q CA 0.317 56.120 55.803 -0.001 0.000 1.000 4 Q CB -0.062 28.676 28.738 -0.001 0.000 1.634 4 Q HN 0.516 nan 8.270 nan 0.000 0.571 5 R N 1.295 121.794 120.500 -0.001 0.000 2.604 5 R HA 0.525 4.864 4.340 -0.001 0.000 0.281 5 R C -1.174 175.125 176.300 -0.001 0.000 1.020 5 R CA -0.605 55.495 56.100 -0.001 0.000 0.899 5 R CB 1.223 31.523 30.300 -0.001 0.000 1.205 5 R HN 0.261 nan 8.270 nan 0.000 0.450 6 I N 4.426 124.995 120.570 -0.001 0.000 2.405 6 I HA 0.388 4.557 4.170 -0.001 0.000 0.280 6 I C 0.220 176.336 176.117 -0.002 0.000 1.027 6 I CA -0.706 60.593 61.300 -0.002 0.000 1.161 6 I CB 1.269 39.268 38.000 -0.002 0.000 1.300 6 I HN 0.290 nan 8.210 nan 0.000 0.463 7 R N 6.344 126.843 120.500 -0.002 0.000 2.298 7 R HA 0.574 4.913 4.340 -0.001 0.000 0.310 7 R C -0.722 175.576 176.300 -0.003 0.000 1.068 7 R CA -0.329 55.770 56.100 -0.002 0.000 0.957 7 R CB 1.238 31.537 30.300 -0.002 0.000 1.003 7 R HN 0.574 nan 8.270 nan 0.000 0.454 8 I N 3.355 123.923 120.570 -0.003 0.000 2.447 8 I HA 0.362 4.531 4.170 -0.001 0.000 0.287 8 I C 0.109 176.223 176.117 -0.004 0.000 1.023 8 I CA -0.632 60.666 61.300 -0.004 0.000 1.083 8 I CB 2.151 40.148 38.000 -0.004 0.000 1.245 8 I HN 0.268 nan 8.210 nan 0.000 0.434 9 R N 6.746 127.242 120.500 -0.006 0.000 2.338 9 R HA 0.725 5.064 4.340 -0.001 0.000 0.317 9 R C -1.571 174.723 176.300 -0.010 0.000 0.968 9 R CA -0.525 55.572 56.100 -0.006 0.000 0.849 9 R CB 1.151 31.447 30.300 -0.007 0.000 1.128 9 R HN 0.602 nan 8.270 nan 0.000 0.448 10 L N 4.187 125.406 121.223 -0.007 0.000 2.334 10 L HA 0.562 4.901 4.340 -0.001 0.000 0.276 10 L C -0.375 176.487 176.870 -0.014 0.000 1.014 10 L CA -0.799 54.034 54.840 -0.012 0.000 0.815 10 L CB 1.991 44.047 42.059 -0.006 0.000 1.268 10 L HN 0.529 nan 8.230 nan 0.000 0.428 11 K N 2.383 122.761 120.400 -0.036 0.000 2.422 11 K HA 0.914 5.234 4.320 -0.001 0.000 0.251 11 K C -1.288 175.255 176.600 -0.096 0.000 0.933 11 K CA -0.764 55.487 56.287 -0.059 0.000 0.798 11 K CB 2.815 35.259 32.500 -0.092 0.000 1.238 11 K HN 0.668 nan 8.250 nan 0.000 0.428 12 A N 1.672 124.439 122.820 -0.089 0.000 2.599 12 A HA 0.437 4.757 4.320 -0.001 0.000 0.294 12 A C -0.688 176.903 177.584 0.012 0.000 1.055 12 A CA -0.795 51.173 52.037 -0.114 0.000 0.683 12 A CB 0.248 19.236 19.000 -0.019 0.000 1.278 12 A HN 0.725 nan 8.150 nan 0.000 0.412 13 F N 0.081 120.110 119.950 0.133 0.000 2.367 13 F HA 0.046 4.574 4.527 0.001 0.000 0.298 13 F C 0.952 176.896 175.800 0.239 0.000 1.094 13 F CA 1.075 59.176 58.000 0.168 0.000 1.409 13 F CB 0.438 39.489 39.000 0.085 0.000 1.064 13 F HN 0.660 nan 8.300 nan 0.000 0.528 14 D N -0.693 119.867 120.400 0.266 0.000 2.303 14 D HA 0.040 4.680 4.640 -0.001 0.000 0.236 14 D C 1.143 177.359 176.300 -0.140 0.000 1.068 14 D CA -0.305 53.730 54.000 0.059 0.000 0.830 14 D CB 0.538 41.338 40.800 0.001 0.000 1.109 14 D HN 0.167 nan 8.370 nan 0.000 0.496 15 H N 3.781 122.630 119.070 -0.368 0.000 2.428 15 H HA 0.028 4.583 4.556 -0.002 0.000 0.296 15 H C 1.353 176.558 175.328 -0.205 0.000 1.062 15 H CA 0.625 56.373 56.048 -0.499 0.000 1.350 15 H CB 0.190 29.523 29.762 -0.715 0.000 1.403 15 H HN 0.340 nan 8.280 nan 0.000 0.533 16 R N 0.572 120.657 120.500 -0.691 0.000 2.073 16 R HA -0.018 4.321 4.340 -0.001 0.000 0.234 16 R C 2.892 179.090 176.300 -0.171 0.000 1.134 16 R CA 1.492 57.377 56.100 -0.357 0.000 0.952 16 R CB -0.111 29.979 30.300 -0.350 0.000 0.850 16 R HN 0.271 nan 8.270 nan 0.000 0.433 17 L N 0.088 121.220 121.223 -0.152 0.000 2.056 17 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 17 L C 2.468 179.303 176.870 -0.057 0.000 1.078 17 L CA 1.163 55.955 54.840 -0.079 0.000 0.749 17 L CB -0.317 41.710 42.059 -0.053 0.000 0.901 17 L HN 0.250 nan 8.230 nan 0.000 0.433 18 I N -0.192 120.342 120.570 -0.060 0.000 2.315 18 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 18 I C 1.920 178.025 176.117 -0.021 0.000 1.117 18 I CA 1.305 62.587 61.300 -0.031 0.000 1.404 18 I CB -0.037 37.957 38.000 -0.010 0.000 1.071 18 I HN 0.280 nan 8.210 nan 0.000 0.419 19 D N 0.189 120.574 120.400 -0.026 0.000 2.183 19 D HA -0.180 4.459 4.640 -0.001 0.000 0.203 19 D C 2.162 178.454 176.300 -0.013 0.000 0.969 19 D CA 1.055 55.050 54.000 -0.008 0.000 0.842 19 D CB -0.106 40.701 40.800 0.012 0.000 0.957 19 D HN 0.459 nan 8.370 nan 0.000 0.484 20 Q N 0.303 120.088 119.800 -0.026 0.000 2.046 20 Q HA -0.029 4.310 4.340 -0.001 0.000 0.200 20 Q C 2.229 178.219 176.000 -0.017 0.000 0.975 20 Q CA 1.345 57.135 55.803 -0.022 0.000 0.836 20 Q CB -0.076 28.644 28.738 -0.030 0.000 0.896 20 Q HN 0.198 nan 8.270 nan 0.000 0.428 21 A N 0.377 123.186 122.820 -0.018 0.000 1.908 21 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 21 A C 2.245 179.823 177.584 -0.010 0.000 1.181 21 A CA 1.971 53.999 52.037 -0.014 0.000 0.627 21 A CB -1.027 17.964 19.000 -0.016 0.000 0.818 21 A HN 0.332 nan 8.150 nan 0.000 0.445 22 T N 0.343 114.893 114.554 -0.008 0.000 2.684 22 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 22 T C 2.213 176.911 174.700 -0.003 0.000 1.036 22 T CA 1.842 63.940 62.100 -0.003 0.000 1.148 22 T CB -0.508 68.361 68.868 0.001 0.000 0.863 22 T HN 0.627 nan 8.240 nan 0.000 0.436 23 A N 1.314 124.131 122.820 -0.004 0.000 1.933 23 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 23 A C 2.202 179.783 177.584 -0.004 0.000 1.175 23 A CA 1.599 53.635 52.037 -0.003 0.000 0.628 23 A CB -0.484 18.514 19.000 -0.004 0.000 0.814 23 A HN 0.564 nan 8.150 nan 0.000 0.444 24 E N -0.553 119.644 120.200 -0.006 0.000 2.152 24 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 24 E C 1.841 178.438 176.600 -0.005 0.000 0.983 24 E CA 0.766 57.163 56.400 -0.006 0.000 0.818 24 E CB -0.201 29.495 29.700 -0.007 0.000 0.758 24 E HN 0.708 nan 8.360 nan 0.000 0.467 25 I N 0.585 121.152 120.570 -0.005 0.000 2.226 25 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 25 I C 2.323 178.439 176.117 -0.003 0.000 1.100 25 I CA 0.791 62.089 61.300 -0.004 0.000 1.374 25 I CB -0.206 37.791 38.000 -0.004 0.000 1.057 25 I HN -0.012 nan 8.210 nan 0.000 0.413 26 V N 0.628 120.540 119.914 -0.002 0.000 2.261 26 V HA -0.317 3.803 4.120 -0.001 0.000 0.246 26 V C 2.463 178.556 176.094 -0.002 0.000 1.047 26 V CA 2.144 64.443 62.300 -0.001 0.000 1.015 26 V CB -0.669 31.153 31.823 -0.001 0.000 0.642 26 V HN 0.461 nan 8.190 nan 0.000 0.446 27 E N -0.001 120.198 120.200 -0.002 0.000 2.033 27 E HA -0.270 4.079 4.350 -0.001 0.000 0.199 27 E C 2.260 178.858 176.600 -0.002 0.000 1.011 27 E CA 2.282 58.680 56.400 -0.002 0.000 0.815 27 E CB -0.247 29.451 29.700 -0.003 0.000 0.755 27 E HN 0.637 nan 8.360 nan 0.000 0.451 28 T N 0.708 115.260 114.554 -0.003 0.000 2.635 28 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 28 T C 1.860 176.558 174.700 -0.002 0.000 1.040 28 T CA 1.698 63.796 62.100 -0.003 0.000 1.156 28 T CB -0.522 68.344 68.868 -0.003 0.000 0.863 28 T HN 0.388 nan 8.240 nan 0.000 0.430 29 A N 1.666 124.484 122.820 -0.002 0.000 1.892 29 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 29 A C 2.232 179.815 177.584 -0.001 0.000 1.188 29 A CA 1.868 53.904 52.037 -0.002 0.000 0.631 29 A CB -0.472 18.527 19.000 -0.002 0.000 0.822 29 A HN 0.512 nan 8.150 nan 0.000 0.447 30 K N -1.005 119.395 120.400 -0.001 0.000 2.296 30 K HA 0.030 4.350 4.320 -0.001 0.000 0.200 30 K C 2.034 178.634 176.600 -0.001 0.000 1.048 30 K CA 0.370 56.656 56.287 -0.001 0.000 0.966 30 K CB -0.032 32.467 32.500 -0.001 0.000 0.754 30 K HN 0.297 nan 8.250 nan 0.000 0.466 31 R N 0.448 120.947 120.500 -0.001 0.000 2.148 31 R HA -0.072 4.268 4.340 -0.001 0.000 0.227 31 R C 2.080 178.379 176.300 -0.001 0.000 1.103 31 R CA 1.657 57.756 56.100 -0.001 0.000 0.983 31 R CB -0.490 29.809 30.300 -0.002 0.000 0.874 31 R HN 0.339 nan 8.270 nan 0.000 0.451 32 T N -3.648 110.905 114.554 -0.001 0.000 3.081 32 T HA 0.181 4.531 4.350 -0.001 0.000 0.250 32 T C 1.330 176.030 174.700 -0.001 0.000 1.100 32 T CA 0.689 62.788 62.100 -0.001 0.000 1.038 32 T CB 0.586 69.453 68.868 -0.001 0.000 0.962 32 T HN 0.368 nan 8.240 nan 0.000 0.516 33 G N 1.039 109.838 108.800 -0.001 0.000 2.157 33 G HA2 0.009 3.968 3.960 -0.001 0.000 0.239 33 G HA3 0.009 3.968 3.960 -0.001 0.000 0.239 33 G C 0.272 175.171 174.900 -0.001 0.000 0.982 33 G CA -0.116 44.984 45.100 -0.001 0.000 0.650 33 G HN 1.111 nan 8.290 nan 0.000 0.527 34 A N -0.685 122.134 122.820 -0.001 0.000 2.287 34 A HA 0.794 5.114 4.320 -0.001 0.000 0.273 34 A C 0.367 177.951 177.584 -0.001 0.000 1.091 34 A CA 0.323 52.360 52.037 -0.001 0.000 0.817 34 A CB 0.577 19.577 19.000 -0.001 0.000 1.069 34 A HN 0.524 nan 8.150 nan 0.000 0.492 35 Q N -0.756 119.044 119.800 -0.000 0.000 2.351 35 Q HA 0.615 4.954 4.340 -0.001 0.000 0.273 35 Q C -1.378 174.622 176.000 -0.000 0.000 1.077 35 Q CA -0.722 55.081 55.803 -0.000 0.000 0.843 35 Q CB 2.423 31.161 28.738 -0.000 0.000 1.367 35 Q HN 0.510 nan 8.270 nan 0.000 0.449 36 V N 1.856 121.770 119.914 0.000 0.000 2.459 36 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 36 V C -0.512 175.582 176.094 0.001 0.000 1.029 36 V CA -0.671 61.629 62.300 0.000 0.000 0.874 36 V CB 1.620 33.443 31.823 0.000 0.000 0.985 36 V HN 0.636 nan 8.190 nan 0.000 0.438 37 R N 2.552 123.053 120.500 0.001 0.000 2.562 37 R HA 0.709 5.048 4.340 -0.001 0.000 0.298 37 R C 0.658 176.959 176.300 0.002 0.000 0.961 37 R CA 0.238 56.339 56.100 0.001 0.000 0.881 37 R CB 1.880 32.180 30.300 0.001 0.000 1.159 37 R HN 1.094 nan 8.270 nan 0.000 0.450 38 G N 3.476 112.278 108.800 0.002 0.000 2.528 38 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.262 38 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.262 38 G C -2.261 172.641 174.900 0.004 0.000 1.200 38 G CA -0.676 44.426 45.100 0.003 0.000 0.951 38 G HN 0.516 nan 8.290 nan 0.000 0.566 39 P HA 0.593 nan 4.420 nan 0.000 0.274 39 P C -0.098 177.206 177.300 0.008 0.000 1.246 39 P CA -0.000 63.103 63.100 0.006 0.000 0.795 39 P CB 0.827 32.530 31.700 0.006 0.000 1.006 40 I N -2.625 117.951 120.570 0.009 0.000 2.689 40 I HA 0.611 4.780 4.170 -0.001 0.000 0.299 40 I C -2.860 173.268 176.117 0.017 0.000 1.059 40 I CA -3.296 58.011 61.300 0.011 0.000 1.055 40 I CB 2.489 40.494 38.000 0.009 0.000 1.243 40 I HN 0.058 nan 8.210 nan 0.000 0.425 41 P HA 0.412 nan 4.420 nan 0.000 0.284 41 P C -1.074 176.242 177.300 0.026 0.000 1.253 41 P CA -0.316 62.803 63.100 0.032 0.000 0.800 41 P CB 1.555 33.278 31.700 0.038 0.000 0.961 42 L N 4.191 125.431 121.223 0.029 0.000 2.360 42 L HA 0.459 4.798 4.340 -0.001 0.000 0.271 42 L C -1.981 174.901 176.870 0.020 0.000 1.057 42 L CA -2.543 52.309 54.840 0.019 0.000 0.803 42 L CB 0.493 42.560 42.059 0.014 0.000 1.207 42 L HN 0.177 nan 8.230 nan 0.000 0.445 43 P HA -0.045 nan 4.420 nan 0.000 0.261 43 P C -0.223 177.073 177.300 -0.006 0.000 1.173 43 P CA 0.192 63.294 63.100 0.003 0.000 0.760 43 P CB 0.233 31.933 31.700 -0.001 0.000 0.783 44 T N 5.233 119.775 114.554 -0.020 0.000 2.905 44 T HA 0.008 4.357 4.350 -0.001 0.000 0.299 44 T C 0.455 175.126 174.700 -0.049 0.000 1.024 44 T CA 0.266 62.327 62.100 -0.065 0.000 1.151 44 T CB -0.283 68.507 68.868 -0.130 0.000 0.987 44 T HN 0.152 nan 8.240 nan 0.000 0.535 45 R N 3.789 124.262 120.500 -0.044 0.000 2.343 45 R HA 0.497 4.836 4.340 -0.001 0.000 0.320 45 R C 1.014 177.308 176.300 -0.010 0.000 0.956 45 R CA -0.356 55.731 56.100 -0.021 0.000 0.836 45 R CB 0.995 31.290 30.300 -0.009 0.000 1.151 45 R HN 0.939 nan 8.270 nan 0.000 0.450 46 S N 1.949 117.647 115.700 -0.003 0.000 4.112 46 S HA -0.314 4.155 4.470 -0.001 0.000 0.602 46 S C 1.066 175.666 174.600 -0.001 0.000 1.939 46 S CA 1.497 59.703 58.200 0.011 0.000 4.230 46 S CB -0.465 62.762 63.200 0.045 0.000 0.245 46 S HN 0.769 nan 8.310 nan 0.000 0.530 47 R N 1.974 122.506 120.500 0.053 0.000 2.393 47 R HA 0.174 4.513 4.340 -0.001 0.000 0.244 47 R C 0.328 176.704 176.300 0.127 0.000 0.920 47 R CA 0.711 56.845 56.100 0.057 0.000 1.076 47 R CB 0.615 30.941 30.300 0.044 0.000 1.119 47 R HN 0.662 nan 8.270 nan 0.000 0.524 48 T N -0.720 113.887 114.554 0.088 0.000 2.767 48 T HA 0.220 4.569 4.350 -0.001 0.000 0.284 48 T C -0.313 174.338 174.700 -0.081 0.000 0.973 48 T CA -0.675 61.451 62.100 0.043 0.000 0.996 48 T CB 0.928 69.775 68.868 -0.034 0.000 0.927 48 T HN 0.133 nan 8.240 nan 0.000 0.456 49 H N 2.435 121.538 119.070 0.055 0.000 2.629 49 H HA 0.595 5.150 4.556 -0.002 0.000 0.357 49 H C -0.098 175.235 175.328 0.008 0.000 1.121 49 H CA -0.340 55.733 56.048 0.042 0.000 1.406 49 H CB 0.721 30.526 29.762 0.072 0.000 1.456 49 H HN 0.502 nan 8.280 nan 0.000 0.579 50 L N 2.924 124.219 121.223 0.121 0.000 2.381 50 L HA 0.594 4.933 4.340 -0.001 0.000 0.268 50 L C -0.362 176.541 176.870 0.055 0.000 0.997 50 L CA -0.975 53.900 54.840 0.059 0.000 0.818 50 L CB 1.484 43.560 42.059 0.027 0.000 1.310 50 L HN 0.460 nan 8.230 nan 0.000 0.416 51 R N 3.434 123.954 120.500 0.034 0.000 2.628 51 R HA 0.632 4.971 4.340 -0.001 0.000 0.288 51 R C -1.378 174.929 176.300 0.013 0.000 0.980 51 R CA -0.677 55.437 56.100 0.025 0.000 0.891 51 R CB 2.457 32.770 30.300 0.022 0.000 1.188 51 R HN 0.529 nan 8.270 nan 0.000 0.450 52 L N 2.004 123.234 121.223 0.011 0.000 2.313 52 L HA 0.582 4.921 4.340 -0.001 0.000 0.283 52 L C -0.617 176.256 176.870 0.005 0.000 1.013 52 L CA -0.945 53.899 54.840 0.006 0.000 0.816 52 L CB 2.113 44.175 42.059 0.005 0.000 1.236 52 L HN 0.246 nan 8.230 nan 0.000 0.419 53 V N 3.328 123.243 119.914 0.003 0.000 2.709 53 V HA 0.528 4.647 4.120 -0.001 0.000 0.308 53 V C -1.413 174.681 176.094 0.001 0.000 1.062 53 V CA -0.452 61.849 62.300 0.002 0.000 0.901 53 V CB 2.431 34.255 31.823 0.001 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.425 54 D N 5.374 125.774 120.400 0.001 0.000 2.278 54 D HA 0.542 5.181 4.640 -0.001 0.000 0.245 54 D C -0.550 175.750 176.300 -0.000 0.000 1.052 54 D CA 0.172 54.172 54.000 0.000 0.000 0.834 54 D CB 2.115 42.916 40.800 0.000 0.000 1.194 54 D HN 0.457 nan 8.370 nan 0.000 0.481 55 I N 2.630 123.199 120.570 -0.001 0.000 2.330 55 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 55 I C 0.199 176.315 176.117 -0.001 0.000 1.001 55 I CA -0.848 60.451 61.300 -0.001 0.000 1.193 55 I CB 1.315 39.314 38.000 -0.001 0.000 1.345 55 I HN 0.084 nan 8.210 nan 0.000 0.461 56 V N 1.366 121.280 119.914 -0.001 0.000 3.103 56 V HA 0.545 4.665 4.120 -0.001 0.000 0.318 56 V C 0.162 176.256 176.094 -0.001 0.000 1.114 56 V CA -0.875 61.424 62.300 -0.001 0.000 1.020 56 V CB 1.498 33.321 31.823 -0.000 0.000 1.085 56 V HN 0.859 nan 8.190 nan 0.000 0.446 57 E N 0.013 120.213 120.200 -0.001 0.000 2.269 57 E HA -0.141 4.208 4.350 -0.001 0.000 0.223 57 E C -2.282 174.318 176.600 -0.001 0.000 1.244 57 E CA 0.457 56.856 56.400 -0.001 0.000 0.713 57 E CB -1.379 28.321 29.700 -0.000 0.000 1.178 57 E HN 0.806 nan 8.360 nan 0.000 0.370 58 P HA 0.042 nan 4.420 nan 0.000 0.277 58 P C 0.143 177.442 177.300 -0.001 0.000 1.240 58 P CA -0.046 63.053 63.100 -0.001 0.000 0.798 58 P CB 1.202 32.901 31.700 -0.001 0.000 0.979 59 T N -2.067 112.487 114.554 -0.001 0.000 2.922 59 T HA 0.283 4.632 4.350 -0.001 0.000 0.281 59 T C 1.147 175.847 174.700 -0.001 0.000 1.005 59 T CA -0.335 61.764 62.100 -0.001 0.000 0.982 59 T CB 1.000 69.868 68.868 -0.001 0.000 1.158 59 T HN 0.210 nan 8.240 nan 0.000 0.566 60 E N 0.291 120.490 120.200 -0.001 0.000 2.150 60 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 60 E C 2.136 178.735 176.600 -0.001 0.000 0.985 60 E CA 1.195 57.594 56.400 -0.001 0.000 0.814 60 E CB -0.119 29.581 29.700 -0.001 0.000 0.752 60 E HN 0.696 nan 8.360 nan 0.000 0.466 61 K N -0.466 119.933 120.400 -0.001 0.000 2.288 61 K HA -0.042 4.277 4.320 -0.001 0.000 0.201 61 K C 1.640 178.239 176.600 -0.002 0.000 1.048 61 K CA 1.435 57.721 56.287 -0.002 0.000 0.956 61 K CB -0.350 32.150 32.500 -0.001 0.000 0.746 61 K HN 0.006 nan 8.250 nan 0.000 0.461 62 T N 1.869 116.422 114.554 -0.002 0.000 2.684 62 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 62 T C 2.109 176.808 174.700 -0.002 0.000 1.036 62 T CA 1.746 63.845 62.100 -0.002 0.000 1.148 62 T CB -0.277 68.590 68.868 -0.002 0.000 0.863 62 T HN 0.046 nan 8.240 nan 0.000 0.436 63 V N 1.936 121.848 119.914 -0.002 0.000 2.307 63 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 63 V C 2.402 178.494 176.094 -0.002 0.000 1.045 63 V CA 1.723 64.021 62.300 -0.002 0.000 1.024 63 V CB -0.653 31.169 31.823 -0.002 0.000 0.651 63 V HN 0.379 nan 8.190 nan 0.000 0.449 64 D N 0.405 120.804 120.400 -0.002 0.000 2.103 64 D HA -0.183 4.457 4.640 -0.001 0.000 0.190 64 D C 1.942 178.241 176.300 -0.002 0.000 0.997 64 D CA 1.731 55.730 54.000 -0.002 0.000 0.833 64 D CB -0.456 40.343 40.800 -0.002 0.000 0.961 64 D HN 0.404 nan 8.370 nan 0.000 0.447 65 D N 0.059 120.458 120.400 -0.002 0.000 2.117 65 D HA -0.087 4.552 4.640 -0.001 0.000 0.197 65 D C 2.358 178.656 176.300 -0.003 0.000 0.987 65 D CA 0.292 54.291 54.000 -0.003 0.000 0.829 65 D CB -0.406 40.392 40.800 -0.003 0.000 0.961 65 D HN 0.206 nan 8.370 nan 0.000 0.460 66 L N 0.141 121.363 121.223 -0.003 0.000 2.079 66 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 66 L C 2.237 179.104 176.870 -0.004 0.000 1.081 66 L CA 0.775 55.613 54.840 -0.004 0.000 0.752 66 L CB -0.221 41.836 42.059 -0.004 0.000 0.896 66 L HN 0.052 nan 8.230 nan 0.000 0.433 67 M N -1.089 118.509 119.600 -0.004 0.000 2.562 67 M HA -0.065 4.414 4.480 -0.001 0.000 0.257 67 M C 1.825 178.122 176.300 -0.004 0.000 1.099 67 M CA 1.292 56.589 55.300 -0.004 0.000 1.099 67 M CB -0.769 31.829 32.600 -0.003 0.000 1.427 67 M HN 0.212 nan 8.290 nan 0.000 0.489 68 R N -0.340 120.158 120.500 -0.004 0.000 2.312 68 R HA 0.191 4.530 4.340 -0.001 0.000 0.205 68 R C 0.115 176.413 176.300 -0.004 0.000 0.904 68 R CA -0.205 55.893 56.100 -0.004 0.000 1.052 68 R CB 0.249 30.547 30.300 -0.003 0.000 1.014 68 R HN 0.133 nan 8.270 nan 0.000 0.503 69 L N 2.833 124.053 121.223 -0.005 0.000 2.385 69 L HA 0.112 4.451 4.340 -0.001 0.000 0.281 69 L C -0.654 176.212 176.870 -0.006 0.000 1.106 69 L CA 0.215 55.052 54.840 -0.005 0.000 0.856 69 L CB 0.419 42.475 42.059 -0.005 0.000 1.186 69 L HN -0.089 nan 8.230 nan 0.000 0.453 70 D N 6.102 126.498 120.400 -0.006 0.000 2.312 70 D HA 0.265 4.904 4.640 -0.001 0.000 0.252 70 D C -0.191 176.104 176.300 -0.008 0.000 1.150 70 D CA 0.099 54.095 54.000 -0.007 0.000 0.870 70 D CB 1.251 42.048 40.800 -0.006 0.000 1.153 70 D HN 0.453 nan 8.370 nan 0.000 0.457 71 L N 1.459 122.677 121.223 -0.010 0.000 2.343 71 L HA 0.486 4.825 4.340 -0.001 0.000 0.275 71 L C 0.841 177.704 176.870 -0.012 0.000 1.056 71 L CA -1.107 53.726 54.840 -0.012 0.000 0.804 71 L CB 1.303 43.353 42.059 -0.014 0.000 1.203 71 L HN 0.304 nan 8.230 nan 0.000 0.440 72 A N 1.986 124.798 122.820 -0.013 0.000 2.531 72 A HA 0.446 4.765 4.320 -0.001 0.000 0.236 72 A C 0.561 178.139 177.584 -0.011 0.000 1.062 72 A CA -0.012 52.018 52.037 -0.012 0.000 0.760 72 A CB 0.150 19.141 19.000 -0.015 0.000 0.995 72 A HN 0.835 nan 8.150 nan 0.000 0.501 73 A N 1.241 124.058 122.820 -0.005 0.000 2.531 73 A HA 0.474 4.793 4.320 -0.001 0.000 0.236 73 A C 1.650 179.236 177.584 0.003 0.000 1.062 73 A CA 0.882 52.919 52.037 -0.000 0.000 0.760 73 A CB -0.587 18.417 19.000 0.007 0.000 0.995 73 A HN 2.793 nan 8.150 nan 0.000 0.501 74 G N 0.057 108.857 108.800 -0.001 0.000 2.175 74 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.244 74 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.244 74 G C 0.024 174.893 174.900 -0.051 0.000 0.982 74 G CA 0.117 45.215 45.100 -0.002 0.000 0.641 74 G HN 1.596 nan 8.290 nan 0.000 0.527 75 V N 1.862 121.748 119.914 -0.046 0.000 2.378 75 V HA 0.526 4.645 4.120 -0.001 0.000 0.288 75 V C -0.905 175.155 176.094 -0.056 0.000 1.016 75 V CA -1.087 61.180 62.300 -0.055 0.000 0.840 75 V CB 1.764 33.566 31.823 -0.034 0.000 0.994 75 V HN 0.233 nan 8.190 nan 0.000 0.431 76 D N 3.661 124.017 120.400 -0.073 0.000 2.177 76 D HA 0.555 5.194 4.640 -0.001 0.000 0.247 76 D C -0.134 176.140 176.300 -0.043 0.000 1.063 76 D CA -0.101 53.863 54.000 -0.060 0.000 0.867 76 D CB 2.328 43.081 40.800 -0.079 0.000 1.168 76 D HN 0.397 nan 8.370 nan 0.000 0.445 77 V N -0.100 119.795 119.914 -0.031 0.000 2.769 77 V HA 0.586 4.705 4.120 -0.001 0.000 0.312 77 V C -0.295 175.787 176.094 -0.020 0.000 1.058 77 V CA -0.931 61.355 62.300 -0.022 0.000 0.952 77 V CB 1.795 33.608 31.823 -0.017 0.000 1.019 77 V HN 0.347 nan 8.190 nan 0.000 0.445 78 Q N 2.413 122.203 119.800 -0.016 0.000 2.323 78 Q HA 0.707 5.047 4.340 -0.001 0.000 0.271 78 Q C -1.495 174.499 176.000 -0.009 0.000 1.048 78 Q CA -0.497 55.299 55.803 -0.012 0.000 0.792 78 Q CB 3.035 31.766 28.738 -0.012 0.000 1.280 78 Q HN 0.758 nan 8.270 nan 0.000 0.441 79 I N 1.790 122.355 120.570 -0.008 0.000 2.436 79 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 79 I C -0.370 175.744 176.117 -0.005 0.000 1.010 79 I CA -0.670 60.626 61.300 -0.006 0.000 1.098 79 I CB 2.004 40.001 38.000 -0.006 0.000 1.266 79 I HN 0.541 nan 8.210 nan 0.000 0.434 80 S N 6.833 122.530 115.700 -0.004 0.000 2.473 80 S HA 0.770 5.239 4.470 -0.001 0.000 0.307 80 S C -0.996 173.602 174.600 -0.003 0.000 1.094 80 S CA -0.749 57.449 58.200 -0.003 0.000 1.070 80 S CB 1.739 64.937 63.200 -0.003 0.000 1.019 80 S HN 0.388 nan 8.310 nan 0.000 0.480 81 L N 3.354 124.575 121.223 -0.003 0.000 2.298 81 L HA 0.815 5.154 4.340 -0.001 0.000 0.284 81 L C 0.822 177.691 176.870 -0.002 0.000 1.013 81 L CA 1.055 55.893 54.840 -0.002 0.000 0.824 81 L CB 0.767 42.825 42.059 -0.002 0.000 1.221 81 L HN 1.334 nan 8.230 nan 0.000 0.418 82 G N 0.000 108.799 108.800 -0.002 0.000 5.446 82 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 82 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 82 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925