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 1k8a_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -1.151 114.546 115.700 -0.004 0.000 2.528 2 S HA 0.328 4.798 4.470 -0.000 0.000 0.219 2 S C 0.689 175.286 174.600 -0.004 0.000 0.985 2 S CA 0.847 59.044 58.200 -0.004 0.000 0.914 2 S CB -0.243 62.954 63.200 -0.005 0.000 0.776 2 S HN 0.748 nan 8.310 nan 0.000 0.526 3 S N 0.282 115.980 115.700 -0.005 0.000 2.638 3 S HA 0.628 5.098 4.470 -0.000 0.000 0.274 3 S C -0.827 173.772 174.600 -0.003 0.000 1.157 3 S CA -0.899 57.298 58.200 -0.005 0.000 0.826 3 S CB 1.257 64.452 63.200 -0.008 0.000 1.139 3 S HN 0.110 nan 8.310 nan 0.000 0.474 4 N N -0.314 118.386 118.700 -0.001 0.000 2.517 4 N HA 0.358 5.098 4.740 -0.000 0.000 0.285 4 N C 0.146 175.661 175.510 0.008 0.000 1.528 4 N CA 0.009 53.062 53.050 0.006 0.000 0.892 4 N CB 0.587 39.080 38.487 0.010 0.000 1.356 4 N HN 0.912 nan 8.380 nan 0.000 0.495 5 G N 0.207 109.002 108.800 -0.007 0.000 2.599 5 G HA2 0.213 4.173 3.960 -0.000 0.000 0.264 5 G HA3 0.213 4.173 3.960 -0.000 0.000 0.264 5 G C -1.388 173.487 174.900 -0.042 0.000 1.200 5 G CA -0.918 44.170 45.100 -0.020 0.000 0.896 5 G HN 0.088 nan 8.290 nan 0.000 0.536 6 P HA -0.004 nan 4.420 nan 0.000 0.220 6 P C 1.477 178.618 177.300 -0.264 0.000 1.148 6 P CA 0.735 63.678 63.100 -0.262 0.000 0.803 6 P CB 0.164 31.655 31.700 -0.348 0.000 0.782 7 L N -1.043 120.083 121.223 -0.161 0.000 2.629 7 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 7 L C 1.109 177.930 176.870 -0.081 0.000 1.151 7 L CA -0.122 54.642 54.840 -0.128 0.000 0.924 7 L CB -0.610 41.387 42.059 -0.104 0.000 1.137 7 L HN 0.052 nan 8.230 nan 0.000 0.457 8 E N 1.967 122.129 120.200 -0.063 0.000 2.417 8 E HA -0.003 4.347 4.350 -0.000 0.000 0.261 8 E C 0.870 177.450 176.600 -0.032 0.000 1.000 8 E CA 0.840 57.218 56.400 -0.037 0.000 0.919 8 E CB 0.831 30.518 29.700 -0.021 0.000 0.955 8 E HN 0.379 nan 8.360 nan 0.000 0.455 9 G N 3.999 112.783 108.800 -0.026 0.000 2.273 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 9 G C 0.610 175.494 174.900 -0.027 0.000 1.047 9 G CA 0.960 46.047 45.100 -0.021 0.000 0.869 9 G HN 0.690 nan 8.290 nan 0.000 0.502 10 T N -3.329 111.202 114.554 -0.038 0.000 3.084 10 T HA 0.324 4.674 4.350 -0.000 0.000 0.270 10 T C 1.759 176.437 174.700 -0.038 0.000 1.008 10 T CA 0.673 62.746 62.100 -0.045 0.000 0.900 10 T CB 0.338 69.162 68.868 -0.073 0.000 1.084 10 T HN 0.363 nan 8.240 nan 0.000 0.538 11 R N 1.468 121.951 120.500 -0.029 0.000 2.113 11 R HA -0.122 4.218 4.340 -0.000 0.000 0.244 11 R C 2.250 178.538 176.300 -0.019 0.000 1.142 11 R CA 2.284 58.370 56.100 -0.024 0.000 0.953 11 R CB -1.106 29.183 30.300 -0.018 0.000 0.860 11 R HN 0.537 nan 8.270 nan 0.000 0.438 12 G N 1.448 110.239 108.800 -0.015 0.000 2.547 12 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.214 12 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.214 12 G C 1.253 176.147 174.900 -0.010 0.000 1.254 12 G CA 1.031 46.125 45.100 -0.010 0.000 0.817 12 G HN 0.513 nan 8.290 nan 0.000 0.551 13 K N 0.276 120.670 120.400 -0.010 0.000 2.293 13 K HA -0.006 4.313 4.320 -0.000 0.000 0.204 13 K C 1.621 178.210 176.600 -0.018 0.000 1.045 13 K CA 1.227 57.510 56.287 -0.007 0.000 0.933 13 K CB -0.319 32.179 32.500 -0.002 0.000 0.736 13 K HN 0.375 nan 8.250 nan 0.000 0.463 14 L N 0.542 121.746 121.223 -0.031 0.000 2.818 14 L HA 0.269 4.609 4.340 -0.000 0.000 0.243 14 L C 0.234 177.088 176.870 -0.026 0.000 1.185 14 L CA -0.465 54.350 54.840 -0.042 0.000 0.988 14 L CB 0.236 42.255 42.059 -0.068 0.000 1.292 14 L HN 0.160 nan 8.230 nan 0.000 0.519 15 K N 0.594 120.985 120.400 -0.015 0.000 2.328 15 K HA 0.386 4.706 4.320 -0.000 0.000 0.246 15 K C -0.807 175.792 176.600 -0.002 0.000 0.955 15 K CA -0.609 55.673 56.287 -0.009 0.000 0.817 15 K CB 2.160 34.654 32.500 -0.010 0.000 1.208 15 K HN -0.019 nan 8.250 nan 0.000 0.432 16 N N 1.306 120.006 118.700 0.001 0.000 2.472 16 N HA 0.191 4.931 4.740 -0.000 0.000 0.289 16 N C -1.211 174.301 175.510 0.003 0.000 1.156 16 N CA -0.755 52.298 53.050 0.005 0.000 0.940 16 N CB 1.198 39.690 38.487 0.007 0.000 1.200 16 N HN 0.270 nan 8.380 nan 0.000 0.511 17 K N 1.570 121.973 120.400 0.005 0.000 2.270 17 K HA 0.155 4.475 4.320 -0.000 0.000 0.276 17 K C -1.704 174.898 176.600 0.003 0.000 1.023 17 K CA -1.583 54.706 56.287 0.004 0.000 0.955 17 K CB 0.692 33.195 32.500 0.005 0.000 0.975 17 K HN 0.260 nan 8.250 nan 0.000 0.471 18 P HA -0.252 nan 4.420 nan 0.000 0.219 18 P C 0.408 177.710 177.300 0.003 0.000 1.153 18 P CA 1.614 64.715 63.100 0.002 0.000 0.865 18 P CB 0.223 31.923 31.700 0.001 0.000 0.788 19 R N -1.080 119.422 120.500 0.003 0.000 2.193 19 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 19 R C 0.950 177.253 176.300 0.005 0.000 1.055 19 R CA 0.900 57.002 56.100 0.004 0.000 0.995 19 R CB -0.248 30.054 30.300 0.004 0.000 0.893 19 R HN 0.284 nan 8.270 nan 0.000 0.459 20 D N 0.588 120.992 120.400 0.006 0.000 2.325 20 D HA -0.035 4.605 4.640 -0.000 0.000 0.225 20 D C 0.362 176.666 176.300 0.008 0.000 1.096 20 D CA 0.060 54.065 54.000 0.008 0.000 0.844 20 D CB 0.225 41.031 40.800 0.011 0.000 0.925 20 D HN 0.035 nan 8.370 nan 0.000 0.513 21 R N 1.297 121.801 120.500 0.006 0.000 2.643 21 R HA 0.320 4.660 4.340 -0.000 0.000 0.270 21 R C 0.429 176.731 176.300 0.004 0.000 1.061 21 R CA 0.771 56.874 56.100 0.004 0.000 1.107 21 R CB 0.424 30.726 30.300 0.003 0.000 0.999 21 R HN 0.202 nan 8.270 nan 0.000 0.460 22 G N 1.564 110.366 108.800 0.004 0.000 2.690 22 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 22 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 22 G C -0.665 174.237 174.900 0.004 0.000 1.277 22 G CA -0.392 44.710 45.100 0.004 0.000 0.799 22 G HN 0.687 nan 8.290 nan 0.000 0.613 23 T N 1.939 116.495 114.554 0.003 0.000 2.781 23 T HA 0.305 4.655 4.350 -0.000 0.000 0.270 23 T C 1.200 175.901 174.700 0.002 0.000 1.022 23 T CA 1.106 63.207 62.100 0.002 0.000 1.144 23 T CB 0.157 69.026 68.868 0.002 0.000 1.039 23 T HN 1.044 nan 8.240 nan 0.000 0.494 24 S N 4.080 119.780 115.700 0.000 0.000 2.652 24 S HA 0.418 4.888 4.470 -0.000 0.000 0.270 24 S C -2.083 172.516 174.600 -0.001 0.000 1.243 24 S CA -1.246 56.954 58.200 0.000 0.000 0.999 24 S CB 0.481 63.679 63.200 -0.003 0.000 0.973 24 S HN 0.507 nan 8.310 nan 0.000 0.544 25 P HA 0.213 nan 4.420 nan 0.000 0.267 25 P C -2.002 175.298 177.300 -0.000 0.000 1.205 25 P CA -0.985 62.116 63.100 0.002 0.000 0.765 25 P CB 0.031 31.734 31.700 0.004 0.000 0.828 26 P HA -0.174 nan 4.420 nan 0.000 0.218 26 P C 1.573 178.873 177.300 0.000 0.000 1.149 26 P CA 0.842 63.941 63.100 -0.001 0.000 0.817 26 P CB 0.123 31.823 31.700 -0.000 0.000 0.785 27 Q N 1.215 121.014 119.800 -0.002 0.000 2.082 27 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 27 Q C 2.207 178.204 176.000 -0.005 0.000 1.002 27 Q CA 2.364 58.164 55.803 -0.006 0.000 0.868 27 Q CB -0.594 28.140 28.738 -0.006 0.000 0.931 27 Q HN 0.280 nan 8.270 nan 0.000 0.414 28 R N -0.937 119.567 120.500 0.006 0.000 2.276 28 R HA 0.147 4.487 4.340 -0.000 0.000 0.203 28 R C 1.551 177.875 176.300 0.039 0.000 1.017 28 R CA 0.927 57.041 56.100 0.023 0.000 1.010 28 R CB -0.162 30.163 30.300 0.041 0.000 0.900 28 R HN 0.215 nan 8.270 nan 0.000 0.469 29 A N 0.865 123.698 122.820 0.022 0.000 2.218 29 A HA 0.180 4.500 4.320 -0.000 0.000 0.209 29 A C 1.612 179.229 177.584 0.055 0.000 1.168 29 A CA 0.165 52.219 52.037 0.029 0.000 0.804 29 A CB 0.455 19.456 19.000 0.001 0.000 0.834 29 A HN 0.174 nan 8.150 nan 0.000 0.482 30 V N -0.334 119.601 119.914 0.035 0.000 3.605 30 V HA 0.062 4.182 4.120 -0.000 0.000 0.284 30 V C 0.658 176.759 176.094 0.011 0.000 1.386 30 V CA 0.145 62.465 62.300 0.032 0.000 1.053 30 V CB -0.156 31.672 31.823 0.009 0.000 0.857 30 V HN 0.542 nan 8.190 nan 0.000 0.436 31 E N 2.131 122.310 120.200 -0.035 0.000 2.604 31 E HA -0.092 4.258 4.350 -0.000 0.000 0.267 31 E C -0.013 176.436 176.600 -0.252 0.000 0.970 31 E CA 0.753 57.028 56.400 -0.208 0.000 0.956 31 E CB 0.304 29.805 29.700 -0.332 0.000 0.939 31 E HN 0.356 nan 8.360 nan 0.000 0.465 32 E N 3.144 123.134 120.200 -0.349 0.000 2.171 32 E HA 0.306 4.656 4.350 -0.000 0.000 0.271 32 E C -0.810 175.568 176.600 -0.369 0.000 0.916 32 E CA -0.526 55.797 56.400 -0.128 0.000 0.774 32 E CB 0.895 30.587 29.700 -0.014 0.000 1.128 32 E HN 0.343 nan 8.360 nan 0.000 0.403 33 F N 0.845 120.895 119.950 0.167 0.000 2.538 33 F HA 0.320 4.847 4.527 -0.000 0.000 0.325 33 F C 0.692 176.575 175.800 0.138 0.000 1.066 33 F CA -0.899 57.091 58.000 -0.017 0.000 0.946 33 F CB 1.473 40.240 39.000 -0.388 0.000 1.199 33 F HN 0.120 nan 8.300 nan 0.000 0.473 34 D N 0.642 121.189 120.400 0.246 0.000 2.217 34 D HA 0.169 4.809 4.640 -0.000 0.000 0.248 34 D C -0.973 175.410 176.300 0.138 0.000 1.008 34 D CA -0.442 53.660 54.000 0.169 0.000 0.914 34 D CB 1.277 42.135 40.800 0.096 0.000 1.182 34 D HN 0.381 nan 8.370 nan 0.000 0.451 35 D N 0.133 120.600 120.400 0.112 0.000 2.487 35 D HA 0.317 4.957 4.640 -0.000 0.000 0.243 35 D C 1.497 177.820 176.300 0.039 0.000 1.154 35 D CA 0.769 54.813 54.000 0.074 0.000 0.876 35 D CB 0.824 41.658 40.800 0.056 0.000 1.161 35 D HN 0.688 nan 8.370 nan 0.000 0.478 36 G N 2.429 111.238 108.800 0.015 0.000 2.259 36 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 36 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 36 G C 0.254 175.143 174.900 -0.019 0.000 1.001 36 G CA -0.423 44.675 45.100 -0.004 0.000 0.627 36 G HN 0.514 nan 8.290 nan 0.000 0.501 37 E N 1.500 121.696 120.200 -0.007 0.000 2.392 37 E HA 0.324 4.674 4.350 -0.000 0.000 0.264 37 E C 0.016 176.557 176.600 -0.099 0.000 1.024 37 E CA 0.005 56.392 56.400 -0.022 0.000 0.903 37 E CB 0.545 30.274 29.700 0.048 0.000 0.963 37 E HN 0.058 nan 8.360 nan 0.000 0.432 38 K N 2.030 122.359 120.400 -0.118 0.000 2.234 38 K HA 0.270 4.590 4.320 -0.000 0.000 0.282 38 K C -0.385 176.039 176.600 -0.294 0.000 1.039 38 K CA -0.378 55.793 56.287 -0.193 0.000 0.928 38 K CB 1.192 33.586 32.500 -0.177 0.000 1.039 38 K HN 0.365 nan 8.250 nan 0.000 0.470 39 V N -0.184 119.510 119.914 -0.367 0.000 2.760 39 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 39 V C -0.669 175.209 176.094 -0.361 0.000 1.077 39 V CA -1.112 60.924 62.300 -0.440 0.000 0.910 39 V CB 1.414 32.873 31.823 -0.607 0.000 1.008 39 V HN 0.745 nan 8.190 nan 0.000 0.424 40 H N 3.878 122.872 119.070 -0.128 0.000 2.580 40 H HA 0.629 5.185 4.556 -0.000 0.000 0.322 40 H C -0.760 174.529 175.328 -0.065 0.000 1.082 40 H CA -0.429 55.573 56.048 -0.077 0.000 1.383 40 H CB 1.549 31.298 29.762 -0.021 0.000 1.450 40 H HN 0.532 nan 8.280 nan 0.000 0.505 41 L N 4.015 125.262 121.223 0.040 0.000 2.260 41 L HA 0.276 4.616 4.340 -0.000 0.000 0.289 41 L C -0.136 176.901 176.870 0.278 0.000 1.057 41 L CA -0.095 54.754 54.840 0.014 0.000 0.811 41 L CB 0.467 42.252 42.059 -0.457 0.000 1.184 41 L HN 0.510 nan 8.230 nan 0.000 0.429 42 K N 4.197 124.856 120.400 0.431 0.000 2.652 42 K HA 0.488 4.808 4.320 -0.000 0.000 0.249 42 K C -0.960 175.839 176.600 0.331 0.000 0.986 42 K CA -0.299 56.209 56.287 0.368 0.000 0.867 42 K CB 0.788 33.411 32.500 0.204 0.000 1.201 42 K HN 0.399 nan 8.250 nan 0.000 0.450 43 I N 2.519 123.164 120.570 0.124 0.000 2.752 43 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 43 I C 0.332 176.552 176.117 0.173 0.000 1.188 43 I CA 0.204 61.469 61.300 -0.057 0.000 1.427 43 I CB 0.531 38.264 38.000 -0.445 0.000 1.365 43 I HN 0.616 nan 8.210 nan 0.000 0.585 44 D N 8.278 128.909 120.400 0.386 0.000 2.359 44 D HA 0.212 4.852 4.640 -0.000 0.000 0.230 44 D C -1.773 174.600 176.300 0.122 0.000 1.118 44 D CA -2.191 51.915 54.000 0.176 0.000 0.844 44 D CB 1.824 42.673 40.800 0.083 0.000 1.059 44 D HN 0.153 nan 8.370 nan 0.000 0.493 45 P HA -0.118 nan 4.420 nan 0.000 0.216 45 P C 1.132 178.449 177.300 0.029 0.000 1.150 45 P CA 1.008 64.122 63.100 0.024 0.000 0.843 45 P CB 0.369 32.075 31.700 0.010 0.000 0.787 46 S N -1.420 114.300 115.700 0.032 0.000 2.453 46 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 46 S C 0.867 175.482 174.600 0.025 0.000 1.005 46 S CA 0.550 58.763 58.200 0.021 0.000 0.949 46 S CB -0.325 62.883 63.200 0.013 0.000 0.774 46 S HN -0.061 nan 8.310 nan 0.000 0.510 47 V N 3.393 123.335 119.914 0.048 0.000 2.294 47 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 47 V C -1.748 174.417 176.094 0.120 0.000 1.027 47 V CA -1.650 60.676 62.300 0.044 0.000 0.823 47 V CB 0.991 32.775 31.823 -0.065 0.000 1.030 47 V HN 0.118 nan 8.190 nan 0.000 0.457 48 P HA -0.116 nan 4.420 nan 0.000 0.214 48 P C 0.524 177.874 177.300 0.082 0.000 1.163 48 P CA 1.310 64.443 63.100 0.055 0.000 0.889 48 P CB 0.183 31.901 31.700 0.029 0.000 0.790 49 N N -1.493 117.268 118.700 0.102 0.000 2.366 49 N HA 0.225 4.965 4.740 -0.000 0.000 0.277 49 N C 1.327 176.978 175.510 0.234 0.000 1.275 49 N CA 0.647 53.767 53.050 0.117 0.000 0.964 49 N CB -0.542 37.992 38.487 0.079 0.000 1.167 49 N HN 0.161 nan 8.380 nan 0.000 0.568 50 G N -0.273 108.637 108.800 0.184 0.000 2.187 50 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 50 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 50 G C 0.210 175.271 174.900 0.269 0.000 1.000 50 G CA 0.405 45.662 45.100 0.262 0.000 0.718 50 G HN 0.508 nan 8.290 nan 0.000 0.519 51 R N -0.744 119.766 120.500 0.017 0.000 2.637 51 R HA 0.581 4.921 4.340 -0.000 0.000 0.269 51 R C 0.518 176.735 176.300 -0.139 0.000 1.089 51 R CA 0.448 56.338 56.100 -0.350 0.000 1.177 51 R CB 0.277 30.348 30.300 -0.382 0.000 1.091 51 R HN 0.458 nan 8.270 nan 0.000 0.540 52 F N -2.269 117.634 119.950 -0.078 0.000 2.631 52 F HA 0.316 4.843 4.527 -0.000 0.000 0.328 52 F C 0.082 175.934 175.800 0.087 0.000 1.067 52 F CA -1.485 56.563 58.000 0.080 0.000 0.969 52 F CB 0.388 39.483 39.000 0.159 0.000 1.332 52 F HN 0.311 nan 8.300 nan 0.000 0.490 53 H N 2.755 122.028 119.070 0.339 0.000 3.046 53 H HA 0.152 4.708 4.556 -0.000 0.000 0.303 53 H C -1.892 173.419 175.328 -0.028 0.000 1.002 53 H CA -1.449 54.623 56.048 0.040 0.000 1.460 53 H CB 1.308 31.022 29.762 -0.080 0.000 1.493 53 H HN 0.350 nan 8.280 nan 0.000 0.559 54 P HA -0.245 nan 4.420 nan 0.000 0.221 54 P C 1.396 178.741 177.300 0.076 0.000 1.153 54 P CA 1.775 64.851 63.100 -0.040 0.000 0.858 54 P CB 0.095 31.695 31.700 -0.168 0.000 0.783 55 R N -2.224 118.320 120.500 0.074 0.000 2.200 55 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 55 R C 1.219 177.398 176.300 -0.202 0.000 1.127 55 R CA 0.987 56.968 56.100 -0.198 0.000 0.989 55 R CB -0.492 29.488 30.300 -0.532 0.000 0.869 55 R HN 0.279 nan 8.270 nan 0.000 0.459 56 F N 0.039 120.136 119.950 0.245 0.000 2.727 56 F HA 0.152 4.679 4.527 0.000 0.000 0.302 56 F C 0.391 176.258 175.800 0.112 0.000 1.097 56 F CA -1.100 56.955 58.000 0.093 0.000 1.330 56 F CB -0.338 38.623 39.000 -0.065 0.000 1.084 56 F HN -0.228 nan 8.300 nan 0.000 0.578 57 D N 0.093 120.763 120.400 0.450 0.000 2.533 57 D HA 0.347 4.987 4.640 -0.000 0.000 0.236 57 D C 1.344 177.760 176.300 0.193 0.000 1.137 57 D CA 1.857 56.086 54.000 0.382 0.000 0.867 57 D CB 0.603 41.557 40.800 0.256 0.000 1.170 57 D HN 0.414 nan 8.370 nan 0.000 0.474 58 G N 2.306 111.194 108.800 0.146 0.000 2.234 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 58 G C 0.434 175.374 174.900 0.067 0.000 0.997 58 G CA -0.245 44.905 45.100 0.084 0.000 0.623 58 G HN 0.516 nan 8.290 nan 0.000 0.514 59 Q N 0.682 120.513 119.800 0.050 0.000 2.454 59 Q HA 0.515 4.855 4.340 -0.000 0.000 0.247 59 Q C -0.318 175.680 176.000 -0.004 0.000 1.028 59 Q CA 0.829 56.633 55.803 0.002 0.000 0.910 59 Q CB 0.903 29.600 28.738 -0.069 0.000 1.276 59 Q HN 0.267 nan 8.270 nan 0.000 0.489 60 T N 1.259 115.801 114.554 -0.020 0.000 2.963 60 T HA 0.522 4.872 4.350 -0.000 0.000 0.328 60 T C -0.088 174.541 174.700 -0.118 0.000 1.048 60 T CA -0.542 61.532 62.100 -0.043 0.000 1.033 60 T CB 1.113 70.008 68.868 0.045 0.000 1.010 60 T HN 0.652 nan 8.240 nan 0.000 0.469 61 G N 1.388 110.083 108.800 -0.175 0.000 2.828 61 G HA2 0.689 4.649 3.960 -0.000 0.000 0.244 61 G HA3 0.689 4.649 3.960 -0.000 0.000 0.244 61 G C -0.851 173.945 174.900 -0.173 0.000 1.365 61 G CA -0.644 44.352 45.100 -0.173 0.000 1.041 61 G HN 0.502 nan 8.290 nan 0.000 0.560 62 T N 0.516 114.981 114.554 -0.148 0.000 2.815 62 T HA 0.403 4.753 4.350 -0.000 0.000 0.289 62 T C -0.046 174.589 174.700 -0.108 0.000 1.000 62 T CA -0.251 61.775 62.100 -0.124 0.000 0.958 62 T CB 1.533 70.349 68.868 -0.087 0.000 0.944 62 T HN 0.336 nan 8.240 nan 0.000 0.442 63 V N 4.311 124.153 119.914 -0.119 0.000 2.557 63 V HA 0.084 4.204 4.120 -0.000 0.000 0.301 63 V C 0.532 176.629 176.094 0.003 0.000 1.026 63 V CA 0.546 62.810 62.300 -0.060 0.000 1.137 63 V CB 0.176 31.966 31.823 -0.055 0.000 0.917 63 V HN 0.808 nan 8.190 nan 0.000 0.484 64 E N 4.158 124.376 120.200 0.030 0.000 3.352 64 E HA 0.459 4.809 4.350 -0.000 0.000 0.254 64 E C 0.283 176.911 176.600 0.046 0.000 1.229 64 E CA 0.395 56.812 56.400 0.027 0.000 0.949 64 E CB 1.227 30.925 29.700 -0.003 0.000 1.373 64 E HN 1.036 nan 8.360 nan 0.000 0.392 65 G N 2.226 111.073 108.800 0.077 0.000 2.707 65 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 65 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 65 G C -0.536 174.402 174.900 0.063 0.000 1.315 65 G CA -0.405 44.729 45.100 0.056 0.000 0.832 65 G HN 0.331 nan 8.290 nan 0.000 0.573 66 K N -1.199 119.197 120.400 -0.007 0.000 2.439 66 K HA 0.829 5.149 4.320 -0.000 0.000 0.260 66 K C -0.593 175.974 176.600 -0.055 0.000 1.032 66 K CA -1.100 55.144 56.287 -0.070 0.000 0.882 66 K CB 2.085 34.407 32.500 -0.296 0.000 1.420 66 K HN 0.680 nan 8.250 nan 0.000 0.455 67 Q N 0.444 120.211 119.800 -0.055 0.000 2.533 67 Q HA 0.386 4.726 4.340 -0.000 0.000 0.251 67 Q C -0.201 175.777 176.000 -0.036 0.000 0.966 67 Q CA 0.280 56.066 55.803 -0.028 0.000 0.714 67 Q CB 1.174 29.913 28.738 0.002 0.000 1.284 67 Q HN 0.977 nan 8.270 nan 0.000 0.478 68 G N 3.065 111.838 108.800 -0.045 0.000 2.512 68 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 68 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 68 G C 0.127 174.981 174.900 -0.078 0.000 1.199 68 G CA 0.183 45.259 45.100 -0.040 0.000 0.941 68 G HN 0.662 nan 8.290 nan 0.000 0.569 69 D N 1.427 121.792 120.400 -0.060 0.000 2.289 69 D HA 0.352 4.992 4.640 -0.000 0.000 0.207 69 D C 1.698 177.927 176.300 -0.118 0.000 0.966 69 D CA 1.145 55.091 54.000 -0.089 0.000 0.868 69 D CB -0.302 40.483 40.800 -0.026 0.000 0.943 69 D HN 0.887 nan 8.370 nan 0.000 0.514 70 A N 0.312 123.110 122.820 -0.037 0.000 2.445 70 A HA 0.261 4.581 4.320 -0.000 0.000 0.242 70 A C -0.514 177.063 177.584 -0.012 0.000 1.075 70 A CA -0.055 52.011 52.037 0.048 0.000 0.777 70 A CB 0.068 19.121 19.000 0.088 0.000 1.013 70 A HN -0.015 nan 8.150 nan 0.000 0.493 71 Y N 0.411 120.757 120.300 0.076 0.000 2.432 71 Y HA 0.418 4.968 4.550 -0.000 0.000 0.322 71 Y C 0.701 176.613 175.900 0.019 0.000 1.246 71 Y CA -0.072 58.057 58.100 0.048 0.000 1.268 71 Y CB 1.430 39.912 38.460 0.037 0.000 1.276 71 Y HN 0.514 nan 8.280 nan 0.000 0.499 72 K N 1.905 122.408 120.400 0.171 0.000 2.389 72 K HA 0.504 4.824 4.320 -0.000 0.000 0.261 72 K C -1.573 175.045 176.600 0.030 0.000 1.014 72 K CA -0.486 55.843 56.287 0.070 0.000 0.920 72 K CB 1.380 33.904 32.500 0.039 0.000 1.149 72 K HN 0.313 nan 8.250 nan 0.000 0.444 73 V N 2.859 122.755 119.914 -0.031 0.000 2.435 73 V HA 0.185 4.305 4.120 -0.000 0.000 0.290 73 V C -0.235 175.780 176.094 -0.132 0.000 1.030 73 V CA -0.927 61.312 62.300 -0.103 0.000 0.881 73 V CB 1.663 33.382 31.823 -0.173 0.000 0.983 73 V HN 0.626 nan 8.190 nan 0.000 0.445 74 D N 4.712 125.037 120.400 -0.124 0.000 2.225 74 D HA 0.619 5.259 4.640 -0.000 0.000 0.248 74 D C -0.079 176.121 176.300 -0.166 0.000 1.096 74 D CA 0.145 54.066 54.000 -0.132 0.000 0.863 74 D CB 1.910 42.654 40.800 -0.093 0.000 1.156 74 D HN 0.587 nan 8.370 nan 0.000 0.450 75 I N -2.241 118.205 120.570 -0.206 0.000 3.239 75 I HA 0.662 4.832 4.170 -0.000 0.000 0.314 75 I C -1.047 174.962 176.117 -0.180 0.000 1.126 75 I CA -1.153 60.018 61.300 -0.215 0.000 0.973 75 I CB 2.147 39.956 38.000 -0.318 0.000 1.252 75 I HN -0.058 nan 8.210 nan 0.000 0.463 76 V N 2.016 121.845 119.914 -0.140 0.000 2.380 76 V HA 0.276 4.396 4.120 -0.000 0.000 0.286 76 V C -1.037 175.016 176.094 -0.069 0.000 1.015 76 V CA -0.208 62.035 62.300 -0.095 0.000 0.834 76 V CB 1.089 32.875 31.823 -0.062 0.000 1.009 76 V HN 0.732 nan 8.190 nan 0.000 0.428 77 D N 4.140 124.503 120.400 -0.062 0.000 2.352 77 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 77 D C 1.096 177.409 176.300 0.022 0.000 1.224 77 D CA 1.743 55.755 54.000 0.018 0.000 0.879 77 D CB 1.127 41.973 40.800 0.078 0.000 1.057 77 D HN 0.771 nan 8.370 nan 0.000 0.491 78 G N 4.046 112.861 108.800 0.025 0.000 2.677 78 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.321 78 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.321 78 G C 0.923 175.824 174.900 0.002 0.000 1.181 78 G CA 0.466 45.575 45.100 0.015 0.000 0.965 78 G HN 0.867 nan 8.290 nan 0.000 0.548 79 G N 0.386 109.185 108.800 -0.001 0.000 3.228 79 G HA2 0.494 4.454 3.960 -0.000 0.000 0.245 79 G HA3 0.494 4.454 3.960 -0.000 0.000 0.245 79 G C 0.426 175.318 174.900 -0.013 0.000 1.051 79 G CA 1.098 46.193 45.100 -0.008 0.000 0.809 79 G HN 0.682 nan 8.290 nan 0.000 0.531 80 K N 1.023 121.415 120.400 -0.014 0.000 2.138 80 K HA 0.393 4.713 4.320 -0.000 0.000 0.263 80 K C -0.730 175.844 176.600 -0.043 0.000 0.965 80 K CA -0.513 55.761 56.287 -0.021 0.000 0.868 80 K CB 1.413 33.906 32.500 -0.011 0.000 1.083 80 K HN 0.051 nan 8.250 nan 0.000 0.443 81 E N 2.886 123.057 120.200 -0.048 0.000 2.259 81 E HA 0.167 4.517 4.350 -0.000 0.000 0.281 81 E C -1.128 175.422 176.600 -0.084 0.000 1.027 81 E CA -0.171 56.188 56.400 -0.068 0.000 0.838 81 E CB 0.989 30.658 29.700 -0.052 0.000 1.066 81 E HN 0.332 nan 8.360 nan 0.000 0.401 82 K N 1.642 121.963 120.400 -0.132 0.000 2.512 82 K HA 0.407 4.727 4.320 -0.000 0.000 0.263 82 K C -1.311 175.182 176.600 -0.177 0.000 0.966 82 K CA -0.812 55.379 56.287 -0.160 0.000 0.851 82 K CB 2.378 34.729 32.500 -0.249 0.000 1.395 82 K HN 0.315 nan 8.250 nan 0.000 0.440 83 T N 2.042 116.512 114.554 -0.140 0.000 2.792 83 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 83 T C -0.332 174.296 174.700 -0.119 0.000 0.990 83 T CA -0.553 61.478 62.100 -0.116 0.000 0.960 83 T CB 0.425 69.258 68.868 -0.059 0.000 0.939 83 T HN 0.303 nan 8.240 nan 0.000 0.439 84 I N 3.932 124.419 120.570 -0.138 0.000 2.378 84 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 84 I C -0.268 175.852 176.117 0.005 0.000 0.992 84 I CA -1.092 60.155 61.300 -0.088 0.000 1.154 84 I CB 1.590 39.465 38.000 -0.208 0.000 1.315 84 I HN 0.358 nan 8.210 nan 0.000 0.448 85 I N 7.093 127.710 120.570 0.078 0.000 2.322 85 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 85 I C -0.079 176.147 176.117 0.183 0.000 1.060 85 I CA -0.068 61.300 61.300 0.112 0.000 1.309 85 I CB 0.919 38.980 38.000 0.103 0.000 1.415 85 I HN 0.250 nan 8.210 nan 0.000 0.492 86 V N 6.756 126.795 119.914 0.207 0.000 2.932 86 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 86 V C 0.093 176.383 176.094 0.327 0.000 1.147 86 V CA -0.397 62.083 62.300 0.300 0.000 0.951 86 V CB 2.575 34.599 31.823 0.334 0.000 1.031 86 V HN 0.904 nan 8.190 nan 0.000 0.426 87 T N 3.486 118.256 114.554 0.360 0.000 2.849 87 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 87 T C 1.378 176.262 174.700 0.305 0.000 1.004 87 T CA 0.172 62.466 62.100 0.324 0.000 1.021 87 T CB 1.541 70.543 68.868 0.224 0.000 1.013 87 T HN 1.465 nan 8.240 nan 0.000 0.527 88 A N 1.238 124.264 122.820 0.344 0.000 1.940 88 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 88 A C 2.654 180.342 177.584 0.174 0.000 1.176 88 A CA 1.830 54.072 52.037 0.341 0.000 0.631 88 A CB -1.598 17.640 19.000 0.397 0.000 0.814 88 A HN 1.318 nan 8.150 nan 0.000 0.446 89 A N -1.084 121.750 122.820 0.024 0.000 2.042 89 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 89 A C 1.655 179.108 177.584 -0.218 0.000 1.167 89 A CA 1.728 53.664 52.037 -0.168 0.000 0.649 89 A CB -0.760 18.015 19.000 -0.374 0.000 0.809 89 A HN 0.699 nan 8.150 nan 0.000 0.457 90 H N -1.767 117.396 119.070 0.155 0.000 2.487 90 H HA 0.495 5.051 4.556 -0.000 0.000 0.290 90 H C -0.392 175.053 175.328 0.195 0.000 1.081 90 H CA -0.073 56.087 56.048 0.187 0.000 1.116 90 H CB -0.104 29.804 29.762 0.244 0.000 1.560 90 H HN 0.323 nan 8.280 nan 0.000 0.548 91 L N 0.972 122.306 121.223 0.185 0.000 2.333 91 L HA 0.588 4.928 4.340 -0.000 0.000 0.263 91 L C -0.156 176.774 176.870 0.100 0.000 1.014 91 L CA -1.043 53.812 54.840 0.026 0.000 0.820 91 L CB 2.249 44.121 42.059 -0.312 0.000 1.352 91 L HN -0.100 nan 8.230 nan 0.000 0.421 92 R N 1.224 121.755 120.500 0.052 0.000 2.651 92 R HA 0.448 4.788 4.340 -0.000 0.000 0.278 92 R C -1.049 175.313 176.300 0.104 0.000 1.010 92 R CA -0.945 55.258 56.100 0.172 0.000 0.896 92 R CB 2.305 32.730 30.300 0.208 0.000 1.211 92 R HN 0.572 nan 8.270 nan 0.000 0.456 93 R N 1.631 122.257 120.500 0.209 0.000 2.442 93 R HA 0.035 4.375 4.340 -0.000 0.000 0.291 93 R C 0.357 176.661 176.300 0.008 0.000 1.069 93 R CA 0.011 56.184 56.100 0.121 0.000 1.022 93 R CB 0.800 31.202 30.300 0.170 0.000 0.976 93 R HN 0.498 nan 8.270 nan 0.000 0.443 94 Q N 2.869 122.552 119.800 -0.195 0.000 2.352 94 Q HA 0.006 4.346 4.340 -0.000 0.000 0.260 94 Q C -0.628 175.375 176.000 0.006 0.000 0.976 94 Q CA -0.002 55.668 55.803 -0.223 0.000 0.881 94 Q CB 0.688 29.176 28.738 -0.416 0.000 1.235 94 Q HN 0.523 nan 8.270 nan 0.000 0.419 95 E N 0.000 120.261 120.200 0.102 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.442 56.400 0.069 0.000 0.976 95 E CB 0.000 29.720 29.700 0.034 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440