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 3i1r_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.607 174.600 0.012 0.000 0.000 1 S CA 0.000 58.207 58.200 0.012 0.000 0.000 1 S CB 0.000 63.209 63.200 0.015 0.000 0.000 2 R N 1.859 122.364 120.500 0.008 0.000 2.605 2 R HA 0.373 4.713 4.340 -0.000 0.000 0.271 2 R C -0.795 175.513 176.300 0.013 0.000 1.418 2 R CA -0.079 56.024 56.100 0.006 0.000 1.102 2 R CB -0.153 30.146 30.300 -0.001 0.000 1.131 2 R HN 0.292 nan 8.270 nan 0.000 0.554 3 V N 2.926 122.850 119.914 0.018 0.000 2.610 3 V HA 0.048 4.168 4.120 -0.000 0.000 0.298 3 V C -0.117 175.995 176.094 0.029 0.000 1.067 3 V CA -1.258 61.055 62.300 0.022 0.000 0.894 3 V CB 1.988 33.824 31.823 0.022 0.000 1.015 3 V HN 0.799 nan 8.190 nan 0.000 0.432 4 C N 5.161 124.479 119.300 0.031 0.000 2.651 4 C HA 0.163 4.623 4.460 -0.000 0.000 0.410 4 C C 1.744 176.758 174.990 0.039 0.000 1.372 4 C CA 0.097 59.140 59.018 0.041 0.000 1.707 4 C CB -0.074 27.690 27.740 0.041 0.000 2.501 4 C HN 1.020 nan 8.230 nan 0.000 0.598 5 Q N 3.222 123.054 119.800 0.052 0.000 2.364 5 Q HA -0.102 4.238 4.340 -0.000 0.000 0.209 5 Q C 1.903 177.915 176.000 0.021 0.000 0.977 5 Q CA 1.419 57.250 55.803 0.046 0.000 0.885 5 Q CB 0.099 28.879 28.738 0.070 0.000 0.941 5 Q HN 0.900 nan 8.270 nan 0.000 0.464 6 V N -0.399 119.523 119.914 0.012 0.000 3.212 6 V HA -0.038 4.082 4.120 -0.000 0.000 0.244 6 V C 1.870 177.957 176.094 -0.013 0.000 1.151 6 V CA 1.639 63.929 62.300 -0.017 0.000 1.119 6 V CB 0.616 32.415 31.823 -0.040 0.000 0.838 6 V HN 0.453 nan 8.190 nan 0.000 0.470 7 T N -3.868 110.687 114.554 0.001 0.000 3.022 7 T HA 0.351 4.701 4.350 -0.000 0.000 0.250 7 T C 1.736 176.438 174.700 0.003 0.000 1.060 7 T CA 1.106 63.205 62.100 -0.000 0.000 1.013 7 T CB 0.666 69.537 68.868 0.004 0.000 0.982 7 T HN 1.372 nan 8.240 nan 0.000 0.508 8 G N 2.048 110.853 108.800 0.009 0.000 2.304 8 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 8 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 8 G C 0.157 175.065 174.900 0.013 0.000 1.014 8 G CA 0.154 45.260 45.100 0.010 0.000 0.619 8 G HN 0.684 nan 8.290 nan 0.000 0.525 9 K N 1.478 121.886 120.400 0.013 0.000 2.434 9 K HA 0.084 4.404 4.320 -0.000 0.000 0.266 9 K C 0.949 177.561 176.600 0.020 0.000 1.096 9 K CA 1.314 57.610 56.287 0.015 0.000 1.182 9 K CB -0.036 32.474 32.500 0.017 0.000 0.813 9 K HN 0.821 nan 8.250 nan 0.000 0.490 10 R N 2.843 123.355 120.500 0.021 0.000 2.888 10 R HA 0.537 4.877 4.340 -0.000 0.000 0.266 10 R C -2.868 173.452 176.300 0.035 0.000 1.020 10 R CA -2.318 53.797 56.100 0.025 0.000 0.963 10 R CB 0.292 30.605 30.300 0.022 0.000 1.197 10 R HN 0.173 nan 8.270 nan 0.000 0.481 11 P HA 0.067 nan 4.420 nan 0.000 0.271 11 P C -0.643 176.700 177.300 0.071 0.000 1.233 11 P CA -0.549 62.587 63.100 0.060 0.000 0.789 11 P CB 0.657 32.385 31.700 0.046 0.000 0.951 12 V N -2.879 117.106 119.914 0.118 0.000 3.156 12 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 12 V C -0.808 175.397 176.094 0.186 0.000 1.234 12 V CA -0.814 61.565 62.300 0.131 0.000 1.065 12 V CB 1.713 33.613 31.823 0.128 0.000 1.088 12 V HN 0.646 nan 8.190 nan 0.000 0.451 13 T N -1.362 113.298 114.554 0.177 0.000 2.876 13 T HA 0.957 5.307 4.350 -0.000 0.000 0.289 13 T C -0.044 174.780 174.700 0.207 0.000 1.014 13 T CA -0.010 62.174 62.100 0.139 0.000 0.986 13 T CB 1.333 70.242 68.868 0.068 0.000 1.021 13 T HN 1.808 nan 8.240 nan 0.000 0.458 14 G N 1.536 110.434 108.800 0.164 0.000 2.731 14 G HA2 0.611 4.571 3.960 -0.000 0.000 0.309 14 G HA3 0.611 4.571 3.960 -0.000 0.000 0.309 14 G C -1.528 173.409 174.900 0.061 0.000 1.273 14 G CA -0.882 44.347 45.100 0.215 0.000 0.798 14 G HN 0.706 nan 8.290 nan 0.000 0.509 15 N N -0.529 118.220 118.700 0.082 0.000 2.592 15 N HA 0.368 5.108 4.740 -0.000 0.000 0.292 15 N C 0.159 175.673 175.510 0.007 0.000 1.260 15 N CA -0.750 52.315 53.050 0.026 0.000 0.910 15 N CB 1.641 40.152 38.487 0.040 0.000 1.257 15 N HN 0.380 nan 8.380 nan 0.000 0.569 16 N N 0.532 119.229 118.700 -0.004 0.000 2.407 16 N HA 0.053 4.793 4.740 -0.000 0.000 0.182 16 N C -0.716 174.813 175.510 0.031 0.000 1.079 16 N CA 0.189 53.236 53.050 -0.005 0.000 0.882 16 N CB 0.345 38.816 38.487 -0.028 0.000 1.106 16 N HN 0.335 nan 8.380 nan 0.000 0.461 17 R N 1.472 121.992 120.500 0.033 0.000 2.022 17 R HA -0.114 4.226 4.340 -0.000 0.000 0.334 17 R C 0.279 176.617 176.300 0.064 0.000 1.184 17 R CA 0.161 56.288 56.100 0.044 0.000 1.126 17 R CB -2.590 27.737 30.300 0.045 0.000 3.163 17 R HN 0.350 nan 8.270 nan 0.000 0.498 18 S N 1.167 116.909 115.700 0.070 0.000 2.625 18 S HA 0.243 4.713 4.470 -0.000 0.000 0.262 18 S C 1.189 175.905 174.600 0.193 0.000 1.223 18 S CA -0.368 57.902 58.200 0.116 0.000 0.993 18 S CB 0.521 63.759 63.200 0.064 0.000 1.051 18 S HN 0.632 nan 8.310 nan 0.000 0.562 19 H N 0.729 119.802 119.070 0.006 0.000 2.353 19 H HA 0.101 4.657 4.556 0.000 0.000 0.300 19 H C 2.316 177.647 175.328 0.005 0.000 1.090 19 H CA 1.664 57.716 56.048 0.006 0.000 1.327 19 H CB -1.141 28.624 29.762 0.005 0.000 1.383 19 H HN 0.742 nan 8.280 nan 0.000 0.508 20 A N 0.371 123.277 122.820 0.143 0.000 2.234 20 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 20 A C 1.161 178.776 177.584 0.052 0.000 1.167 20 A CA 0.817 52.898 52.037 0.073 0.000 0.698 20 A CB -0.576 18.451 19.000 0.046 0.000 0.779 20 A HN 0.530 nan 8.150 nan 0.000 0.475 21 L N -1.368 119.891 121.223 0.059 0.000 3.754 21 L HA -0.169 4.171 4.340 -0.000 0.000 0.410 21 L C -1.034 175.855 176.870 0.032 0.000 1.230 21 L CA -0.181 54.682 54.840 0.039 0.000 0.901 21 L CB -1.785 40.290 42.059 0.026 0.000 1.982 21 L HN 0.472 nan 8.230 nan 0.000 0.822 22 N N 1.449 120.168 118.700 0.033 0.000 2.406 22 N HA 0.497 5.237 4.740 -0.000 0.000 0.251 22 N C 0.460 175.982 175.510 0.019 0.000 1.069 22 N CA 0.521 53.584 53.050 0.022 0.000 0.947 22 N CB 1.416 39.913 38.487 0.017 0.000 1.111 22 N HN 0.340 nan 8.380 nan 0.000 0.497 23 A N 2.261 125.091 122.820 0.016 0.000 2.488 23 A HA 0.402 4.722 4.320 -0.000 0.000 0.249 23 A C 0.254 177.840 177.584 0.004 0.000 1.083 23 A CA -0.056 51.989 52.037 0.013 0.000 0.768 23 A CB -0.160 18.849 19.000 0.015 0.000 1.017 23 A HN 0.602 nan 8.150 nan 0.000 0.496 24 T N 1.452 116.004 114.554 -0.004 0.000 2.985 24 T HA 0.368 4.718 4.350 -0.000 0.000 0.315 24 T C -0.490 174.194 174.700 -0.027 0.000 1.001 24 T CA -1.072 61.020 62.100 -0.015 0.000 1.016 24 T CB 0.883 69.739 68.868 -0.020 0.000 0.993 24 T HN 0.533 nan 8.240 nan 0.000 0.454 25 K N 2.808 123.195 120.400 -0.022 0.000 2.550 25 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 25 K C 0.684 177.248 176.600 -0.061 0.000 0.987 25 K CA 0.441 56.710 56.287 -0.029 0.000 1.048 25 K CB 0.577 33.067 32.500 -0.017 0.000 0.879 25 K HN 0.984 nan 8.250 nan 0.000 0.491 26 R N 0.956 121.397 120.500 -0.098 0.000 3.015 26 R HA 0.577 4.917 4.340 -0.000 0.000 0.258 26 R C -0.890 175.298 176.300 -0.188 0.000 1.172 26 R CA -0.935 55.070 56.100 -0.158 0.000 1.003 26 R CB 0.963 31.122 30.300 -0.236 0.000 1.326 26 R HN 0.385 nan 8.270 nan 0.000 0.449 27 R N -0.451 119.898 120.500 -0.252 0.000 2.686 27 R HA 0.520 4.860 4.340 -0.000 0.000 0.286 27 R C -1.352 174.735 176.300 -0.356 0.000 0.969 27 R CA -0.585 55.395 56.100 -0.200 0.000 0.898 27 R CB 1.628 31.881 30.300 -0.079 0.000 1.183 27 R HN 0.398 nan 8.270 nan 0.000 0.456 28 F N 3.961 123.912 119.950 0.001 0.000 2.450 28 F HA 0.571 5.098 4.527 0.000 0.000 0.332 28 F C 0.206 176.005 175.800 -0.001 0.000 1.093 28 F CA -0.830 57.171 58.000 0.001 0.000 1.003 28 F CB 1.285 40.287 39.000 0.003 0.000 1.151 28 F HN 0.172 nan 8.300 nan 0.000 0.474 29 L N -0.002 121.323 121.223 0.171 0.000 2.479 29 L HA 0.822 5.162 4.340 -0.000 0.000 0.255 29 L C -2.984 173.929 176.870 0.071 0.000 1.026 29 L CA -2.390 52.506 54.840 0.093 0.000 0.842 29 L CB 1.230 43.315 42.059 0.044 0.000 1.444 29 L HN 0.246 nan 8.230 nan 0.000 0.409 30 P HA 0.195 nan 4.420 nan 0.000 0.274 30 P C -0.981 176.322 177.300 0.005 0.000 1.246 30 P CA -0.300 62.817 63.100 0.027 0.000 0.795 30 P CB 0.376 32.087 31.700 0.018 0.000 1.006 31 N N 1.452 120.161 118.700 0.014 0.000 3.034 31 N HA 0.145 4.885 4.740 -0.000 0.000 0.265 31 N C -0.701 174.775 175.510 -0.056 0.000 1.166 31 N CA -0.032 53.014 53.050 -0.007 0.000 1.081 31 N CB -0.963 37.570 38.487 0.077 0.000 1.378 31 N HN 0.184 nan 8.380 nan 0.000 0.520 32 L N 1.533 122.647 121.223 -0.181 0.000 2.490 32 L HA 0.312 4.652 4.340 -0.000 0.000 0.245 32 L C 1.491 178.092 176.870 -0.448 0.000 1.185 32 L CA 0.005 54.751 54.840 -0.157 0.000 0.813 32 L CB 0.486 42.490 42.059 -0.091 0.000 1.233 32 L HN 0.463 nan 8.230 nan 0.000 0.489 33 H N -1.942 117.157 119.070 0.048 0.000 3.170 33 H HA 0.021 4.577 4.556 -0.000 0.000 0.215 33 H C -0.129 175.228 175.328 0.049 0.000 1.055 33 H CA 0.701 56.775 56.048 0.044 0.000 0.998 33 H CB 0.224 30.011 29.762 0.041 0.000 1.059 33 H HN 0.614 nan 8.280 nan 0.000 0.700 34 S N 1.598 117.397 115.700 0.164 0.000 3.349 34 S HA -0.239 4.231 4.470 -0.000 0.000 0.437 34 S C -0.364 174.290 174.600 0.089 0.000 0.771 34 S CA 0.662 58.936 58.200 0.123 0.000 1.354 34 S CB -1.958 61.285 63.200 0.073 0.000 1.126 34 S HN 0.656 nan 8.310 nan 0.000 0.687 35 H N 3.247 122.260 119.070 -0.094 0.000 2.573 35 H HA 0.537 5.093 4.556 0.000 0.000 0.351 35 H C 0.269 175.327 175.328 -0.450 0.000 1.163 35 H CA -1.162 54.675 56.048 -0.352 0.000 1.205 35 H CB 1.348 30.751 29.762 -0.598 0.000 1.605 35 H HN 0.743 nan 8.280 nan 0.000 0.525 36 R N 3.922 123.890 120.500 -0.887 0.000 2.230 36 R HA 0.181 4.521 4.340 -0.000 0.000 0.337 36 R C -1.144 174.839 176.300 -0.528 0.000 1.063 36 R CA -0.470 55.288 56.100 -0.570 0.000 0.935 36 R CB -0.099 29.835 30.300 -0.610 0.000 1.121 36 R HN 0.250 nan 8.270 nan 0.000 0.486 37 F N 3.172 123.171 119.950 0.082 0.000 2.399 37 F HA 0.281 4.808 4.527 0.000 0.000 0.334 37 F C 0.436 176.508 175.800 0.453 0.000 1.097 37 F CA -0.479 57.670 58.000 0.248 0.000 1.076 37 F CB 0.800 39.931 39.000 0.219 0.000 1.162 37 F HN 0.393 nan 8.300 nan 0.000 0.495 38 W N 4.244 125.852 121.300 0.512 0.000 2.313 38 W HA 0.435 5.095 4.660 -0.000 0.000 0.328 38 W C 0.101 176.782 176.519 0.271 0.000 1.197 38 W CA -0.609 57.017 57.345 0.468 0.000 1.235 38 W CB 1.658 31.367 29.460 0.416 0.000 1.158 38 W HN 0.469 nan 8.180 nan 0.000 0.578 39 V N 0.766 120.236 119.914 -0.740 0.000 3.090 39 V HA 0.097 4.217 4.120 -0.000 0.000 0.237 39 V C 1.336 177.033 176.094 -0.662 0.000 1.209 39 V CA 1.513 63.490 62.300 -0.539 0.000 1.209 39 V CB 0.070 31.668 31.823 -0.376 0.000 0.971 39 V HN 0.915 nan 8.190 nan 0.000 0.477 40 E N 0.922 120.376 120.200 -1.242 0.000 5.229 40 E HA -0.453 3.897 4.350 -0.000 0.000 0.167 40 E C 1.546 177.999 176.600 -0.246 0.000 1.240 40 E CA 1.672 57.806 56.400 -0.443 0.000 2.124 40 E CB -1.837 27.901 29.700 0.063 0.000 1.848 40 E HN 0.731 nan 8.360 nan 0.000 0.388 41 S N -0.611 114.953 115.700 -0.226 0.000 2.507 41 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 41 S C 1.155 175.672 174.600 -0.139 0.000 0.988 41 S CA 1.589 59.710 58.200 -0.131 0.000 0.944 41 S CB -0.047 63.094 63.200 -0.099 0.000 0.762 41 S HN 0.470 nan 8.310 nan 0.000 0.526 42 E N -0.601 119.460 120.200 -0.231 0.000 2.702 42 E HA 0.235 4.585 4.350 -0.000 0.000 0.225 42 E C -0.724 175.723 176.600 -0.254 0.000 0.942 42 E CA -0.261 56.029 56.400 -0.184 0.000 1.210 42 E CB 0.624 30.248 29.700 -0.127 0.000 1.143 42 E HN 0.156 nan 8.360 nan 0.000 0.544 43 K N 1.554 121.707 120.400 -0.410 0.000 4.418 43 K HA -0.216 4.104 4.320 -0.000 0.000 0.285 43 K C -0.698 175.663 176.600 -0.399 0.000 0.874 43 K CA 0.788 56.834 56.287 -0.403 0.000 0.844 43 K CB -0.816 31.652 32.500 -0.054 0.000 1.691 43 K HN 0.241 nan 8.250 nan 0.000 0.433 44 R N 0.501 120.521 120.500 -0.799 0.000 2.828 44 R HA 0.318 4.658 4.340 -0.000 0.000 0.280 44 R C -1.436 174.724 176.300 -0.234 0.000 1.020 44 R CA -0.775 55.127 56.100 -0.330 0.000 0.855 44 R CB 0.712 30.925 30.300 -0.145 0.000 1.278 44 R HN 0.110 nan 8.270 nan 0.000 0.495 45 F N 3.353 123.389 119.950 0.143 0.000 2.300 45 F HA 0.243 4.770 4.527 -0.000 0.000 0.364 45 F C 0.462 176.346 175.800 0.139 0.000 1.090 45 F CA -1.068 57.052 58.000 0.201 0.000 1.200 45 F CB 1.651 40.780 39.000 0.215 0.000 1.493 45 F HN 0.217 nan 8.300 nan 0.000 0.518 46 V N 0.702 120.819 119.914 0.339 0.000 2.521 46 V HA 0.203 4.323 4.120 -0.000 0.000 0.286 46 V C 0.272 176.562 176.094 0.326 0.000 1.034 46 V CA -0.157 62.329 62.300 0.311 0.000 1.045 46 V CB 1.065 33.108 31.823 0.367 0.000 0.974 46 V HN 0.662 nan 8.190 nan 0.000 0.480 47 T N 6.832 121.531 114.554 0.242 0.000 3.053 47 T HA 0.551 4.901 4.350 -0.000 0.000 0.363 47 T C -0.440 174.378 174.700 0.197 0.000 1.239 47 T CA -0.452 61.748 62.100 0.168 0.000 1.071 47 T CB -0.433 68.475 68.868 0.066 0.000 1.089 47 T HN 0.643 nan 8.240 nan 0.000 0.527 48 L N 3.493 124.902 121.223 0.310 0.000 2.399 48 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 48 L C 0.959 177.967 176.870 0.229 0.000 1.114 48 L CA -0.960 54.049 54.840 0.281 0.000 0.804 48 L CB 0.874 43.135 42.059 0.336 0.000 1.146 48 L HN 0.454 nan 8.230 nan 0.000 0.451 49 R N 1.947 122.548 120.500 0.168 0.000 2.235 49 R HA 0.481 4.821 4.340 -0.000 0.000 0.338 49 R C -1.416 174.972 176.300 0.145 0.000 1.087 49 R CA -0.269 55.910 56.100 0.133 0.000 0.948 49 R CB 0.470 30.822 30.300 0.086 0.000 1.099 49 R HN 0.432 nan 8.270 nan 0.000 0.483 50 V N 2.859 122.885 119.914 0.186 0.000 2.919 50 V HA 0.363 4.483 4.120 -0.000 0.000 0.316 50 V C -0.168 176.016 176.094 0.149 0.000 1.077 50 V CA -0.757 61.651 62.300 0.180 0.000 0.977 50 V CB 2.252 34.239 31.823 0.274 0.000 1.039 50 V HN 0.894 nan 8.190 nan 0.000 0.441 51 S N 2.674 118.441 115.700 0.111 0.000 2.554 51 S HA 0.767 5.237 4.470 -0.000 0.000 0.278 51 S C 0.093 174.760 174.600 0.112 0.000 1.242 51 S CA -0.127 58.133 58.200 0.100 0.000 1.051 51 S CB 1.454 64.690 63.200 0.060 0.000 0.986 51 S HN 1.398 nan 8.310 nan 0.000 0.502 52 A N 2.692 125.592 122.820 0.133 0.000 2.507 52 A HA 0.420 4.740 4.320 -0.000 0.000 0.235 52 A C 1.311 178.929 177.584 0.056 0.000 1.070 52 A CA 0.434 52.523 52.037 0.087 0.000 0.768 52 A CB -0.208 18.844 19.000 0.086 0.000 1.011 52 A HN 1.294 nan 8.150 nan 0.000 0.502 53 K N -0.116 120.305 120.400 0.034 0.000 6.290 53 K HA -0.211 4.109 4.320 -0.000 0.000 0.468 53 K C 1.466 178.077 176.600 0.017 0.000 0.353 53 K CA 2.695 58.994 56.287 0.020 0.000 1.965 53 K CB -1.993 30.518 32.500 0.019 0.000 0.605 53 K HN 1.386 nan 8.250 nan 0.000 0.718 54 G N 1.685 110.503 108.800 0.030 0.000 2.446 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 54 G C 1.819 176.733 174.900 0.023 0.000 1.168 54 G CA 1.711 46.826 45.100 0.024 0.000 0.771 54 G HN 0.420 nan 8.290 nan 0.000 0.551 55 M N -0.075 119.565 119.600 0.066 0.000 2.163 55 M HA -0.129 4.351 4.480 -0.000 0.000 0.258 55 M C 2.800 179.112 176.300 0.020 0.000 1.071 55 M CA 1.690 57.037 55.300 0.079 0.000 1.093 55 M CB -0.449 32.189 32.600 0.063 0.000 1.285 55 M HN 0.152 nan 8.290 nan 0.000 0.420 56 R N -0.361 120.146 120.500 0.012 0.000 2.211 56 R HA -0.136 4.204 4.340 -0.000 0.000 0.240 56 R C 1.983 178.275 176.300 -0.013 0.000 1.144 56 R CA 1.165 57.265 56.100 -0.000 0.000 0.992 56 R CB -0.613 29.688 30.300 0.000 0.000 0.869 56 R HN 0.326 nan 8.270 nan 0.000 0.462 57 V N 0.812 120.713 119.914 -0.022 0.000 2.302 57 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 57 V C 2.145 178.201 176.094 -0.064 0.000 1.036 57 V CA 1.347 63.624 62.300 -0.038 0.000 1.020 57 V CB -0.304 31.495 31.823 -0.040 0.000 0.657 57 V HN 0.093 nan 8.190 nan 0.000 0.453 58 I N 0.831 121.341 120.570 -0.100 0.000 2.113 58 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 58 I C 2.090 178.151 176.117 -0.094 0.000 1.064 58 I CA 1.885 63.088 61.300 -0.162 0.000 1.320 58 I CB -0.667 37.138 38.000 -0.326 0.000 1.028 58 I HN 0.324 nan 8.210 nan 0.000 0.406 59 D N 0.028 120.401 120.400 -0.046 0.000 2.315 59 D HA -0.217 4.423 4.640 -0.000 0.000 0.211 59 D C 2.064 178.355 176.300 -0.014 0.000 0.977 59 D CA 1.046 55.041 54.000 -0.009 0.000 0.894 59 D CB -0.099 40.706 40.800 0.010 0.000 0.910 59 D HN 0.435 nan 8.370 nan 0.000 0.490 60 K N 0.493 120.877 120.400 -0.027 0.000 2.274 60 K HA 0.050 4.370 4.320 -0.000 0.000 0.219 60 K C 1.733 178.314 176.600 -0.031 0.000 1.058 60 K CA -0.004 56.270 56.287 -0.023 0.000 0.920 60 K CB 0.224 32.712 32.500 -0.021 0.000 1.124 60 K HN -0.179 nan 8.250 nan 0.000 0.464 61 K N 0.155 120.529 120.400 -0.043 0.000 2.152 61 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 61 K C 0.326 176.893 176.600 -0.055 0.000 1.048 61 K CA 0.992 57.250 56.287 -0.048 0.000 0.933 61 K CB -0.181 32.285 32.500 -0.057 0.000 0.721 61 K HN 0.553 nan 8.250 nan 0.000 0.447 62 G N 0.296 109.055 108.800 -0.068 0.000 3.067 62 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 62 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 62 G C 0.336 175.168 174.900 -0.113 0.000 1.119 62 G CA -0.540 44.517 45.100 -0.071 0.000 0.790 62 G HN 0.081 nan 8.290 nan 0.000 0.605 63 I N 0.661 121.153 120.570 -0.131 0.000 2.208 63 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 63 I C 2.251 178.262 176.117 -0.178 0.000 1.097 63 I CA 1.508 62.690 61.300 -0.198 0.000 1.363 63 I CB -0.274 37.625 38.000 -0.169 0.000 1.051 63 I HN 0.503 nan 8.210 nan 0.000 0.413 64 D N 0.869 121.194 120.400 -0.125 0.000 2.221 64 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 64 D C 2.228 178.456 176.300 -0.119 0.000 0.982 64 D CA 1.739 55.669 54.000 -0.115 0.000 0.857 64 D CB -0.075 40.679 40.800 -0.076 0.000 0.934 64 D HN 0.422 nan 8.370 nan 0.000 0.475 65 T N -0.349 114.138 114.554 -0.111 0.000 2.894 65 T HA -0.008 4.342 4.350 -0.000 0.000 0.258 65 T C 2.336 176.963 174.700 -0.121 0.000 1.043 65 T CA 0.288 62.329 62.100 -0.097 0.000 1.141 65 T CB -0.214 68.608 68.868 -0.077 0.000 0.873 65 T HN -0.048 nan 8.240 nan 0.000 0.449 66 V N 2.204 122.027 119.914 -0.152 0.000 2.261 66 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 66 V C 2.550 178.513 176.094 -0.218 0.000 1.047 66 V CA 1.454 63.651 62.300 -0.170 0.000 1.015 66 V CB -0.854 30.847 31.823 -0.204 0.000 0.642 66 V HN 0.422 nan 8.190 nan 0.000 0.446 67 L N 0.159 121.202 121.223 -0.300 0.000 2.265 67 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 67 L C 2.714 179.392 176.870 -0.320 0.000 1.117 67 L CA 1.201 55.752 54.840 -0.481 0.000 0.782 67 L CB -0.900 40.773 42.059 -0.644 0.000 0.914 67 L HN 0.393 nan 8.230 nan 0.000 0.441 68 A N 0.146 122.855 122.820 -0.185 0.000 1.883 68 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 68 A C 1.288 178.825 177.584 -0.079 0.000 1.186 68 A CA 0.979 52.956 52.037 -0.101 0.000 0.624 68 A CB -0.381 18.574 19.000 -0.076 0.000 0.822 68 A HN 0.442 nan 8.150 nan 0.000 0.444 69 E N -1.083 119.063 120.200 -0.091 0.000 2.569 69 E HA 0.323 4.673 4.350 -0.000 0.000 0.258 69 E C 0.780 177.338 176.600 -0.070 0.000 1.390 69 E CA 0.120 56.480 56.400 -0.065 0.000 1.049 69 E CB 0.165 29.825 29.700 -0.067 0.000 1.009 69 E HN 0.326 nan 8.360 nan 0.000 0.580 70 L N -1.868 119.337 121.223 -0.031 0.000 3.461 70 L HA -0.468 3.872 4.340 -0.000 0.000 0.094 70 L C 2.201 179.107 176.870 0.060 0.000 4.424 70 L CA 2.110 56.957 54.840 0.011 0.000 0.523 70 L CB -1.500 40.549 42.059 -0.018 0.000 3.542 70 L HN 0.580 nan 8.230 nan 0.000 0.792 71 R N 0.758 121.300 120.500 0.071 0.000 2.115 71 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 71 R C 2.075 178.410 176.300 0.057 0.000 1.133 71 R CA 2.521 58.692 56.100 0.119 0.000 0.935 71 R CB -0.511 29.859 30.300 0.116 0.000 0.853 71 R HN 0.614 nan 8.270 nan 0.000 0.433 72 A N -0.142 122.692 122.820 0.023 0.000 2.209 72 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 72 A C 2.000 179.592 177.584 0.012 0.000 1.158 72 A CA 1.212 53.256 52.037 0.013 0.000 0.742 72 A CB -0.423 18.576 19.000 -0.002 0.000 0.790 72 A HN 0.484 nan 8.150 nan 0.000 0.472 73 R N -2.064 118.447 120.500 0.017 0.000 2.254 73 R HA 0.323 4.663 4.340 -0.000 0.000 0.193 73 R C 1.291 177.605 176.300 0.024 0.000 0.929 73 R CA 1.352 57.462 56.100 0.015 0.000 1.038 73 R CB 0.113 30.419 30.300 0.010 0.000 1.009 73 R HN 0.521 nan 8.270 nan 0.000 0.512 74 G N 0.358 109.180 108.800 0.036 0.000 2.481 74 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.200 74 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.200 74 G C -0.418 174.513 174.900 0.052 0.000 1.012 74 G CA -0.099 45.023 45.100 0.037 0.000 0.676 74 G HN 0.363 nan 8.290 nan 0.000 0.488 75 E N 1.634 121.872 120.200 0.063 0.000 2.485 75 E HA 0.160 4.510 4.350 -0.000 0.000 0.266 75 E C 1.479 178.148 176.600 0.116 0.000 1.090 75 E CA 0.904 57.352 56.400 0.081 0.000 0.987 75 E CB 0.460 30.211 29.700 0.085 0.000 0.974 75 E HN 0.707 nan 8.360 nan 0.000 0.455 76 K N 2.084 122.543 120.400 0.099 0.000 1.986 76 K HA -0.138 4.182 4.320 -0.000 0.000 0.215 76 K C 0.682 177.328 176.600 0.077 0.000 1.033 76 K CA 0.742 57.062 56.287 0.055 0.000 0.962 76 K CB -0.644 31.873 32.500 0.028 0.000 0.755 76 K HN 0.654 nan 8.250 nan 0.000 0.444 77 Y N 0.000 120.315 120.300 0.026 0.000 0.000 77 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 77 Y CA 0.000 58.121 58.100 0.035 0.000 0.000 77 Y CB 0.000 38.477 38.460 0.029 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000