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 2qao_1_Z DATA FIRST_RESID 2 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.606 174.600 0.010 0.000 0.000 2 S CA 0.000 58.207 58.200 0.012 0.000 0.000 2 S CB 0.000 63.208 63.200 0.013 0.000 0.000 3 R N 0.580 121.084 120.500 0.007 0.000 3.264 3 R HA -0.147 4.193 4.340 -0.000 0.000 0.251 3 R C -0.903 175.401 176.300 0.007 0.000 0.971 3 R CA 1.001 57.103 56.100 0.003 0.000 0.658 3 R CB -2.037 28.264 30.300 0.002 0.000 1.095 3 R HN 0.243 nan 8.270 nan 0.000 0.443 4 V N -0.669 119.252 119.914 0.011 0.000 2.540 4 V HA 0.097 4.217 4.120 -0.000 0.000 0.302 4 V C 1.627 177.730 176.094 0.016 0.000 1.035 4 V CA -0.624 61.684 62.300 0.014 0.000 0.873 4 V CB 1.585 33.418 31.823 0.017 0.000 0.992 4 V HN 0.578 nan 8.190 nan 0.000 0.428 5 C N 2.863 122.171 119.300 0.014 0.000 2.391 5 C HA -0.260 4.200 4.460 -0.000 0.000 0.276 5 C C 2.551 177.558 174.990 0.028 0.000 1.191 5 C CA 2.447 61.476 59.018 0.018 0.000 1.808 5 C CB -1.151 26.597 27.740 0.012 0.000 2.095 5 C HN 1.286 nan 8.230 nan 0.000 0.478 6 Q N -2.534 117.281 119.800 0.025 0.000 2.905 6 Q HA -0.309 4.031 4.340 -0.000 0.000 0.188 6 Q C 1.234 177.245 176.000 0.018 0.000 2.676 6 Q CA 2.308 58.129 55.803 0.030 0.000 0.553 6 Q CB -1.762 27.006 28.738 0.049 0.000 0.513 6 Q HN 0.624 nan 8.270 nan 0.000 0.638 7 V N 0.244 120.165 119.914 0.012 0.000 3.174 7 V HA 0.152 4.272 4.120 -0.000 0.000 0.254 7 V C 1.476 177.559 176.094 -0.018 0.000 1.120 7 V CA 2.191 64.482 62.300 -0.015 0.000 1.114 7 V CB 0.659 32.467 31.823 -0.026 0.000 0.756 7 V HN 0.729 nan 8.190 nan 0.000 0.467 8 T N -3.574 110.976 114.554 -0.006 0.000 3.209 8 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 8 T C 1.238 175.935 174.700 -0.003 0.000 0.977 8 T CA 0.672 62.767 62.100 -0.009 0.000 0.922 8 T CB 0.120 68.983 68.868 -0.009 0.000 1.152 8 T HN 1.279 nan 8.240 nan 0.000 0.527 9 G N 2.419 111.220 108.800 0.002 0.000 2.390 9 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.299 9 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.299 9 G C -0.108 174.794 174.900 0.004 0.000 1.002 9 G CA 0.598 45.701 45.100 0.005 0.000 0.979 9 G HN 0.849 nan 8.290 nan 0.000 0.513 10 K N 0.465 120.868 120.400 0.005 0.000 2.219 10 K HA 0.359 4.679 4.320 -0.000 0.000 0.280 10 K C 1.184 177.790 176.600 0.009 0.000 1.104 10 K CA -0.612 55.677 56.287 0.004 0.000 0.925 10 K CB 0.204 32.705 32.500 0.002 0.000 1.261 10 K HN 0.475 nan 8.250 nan 0.000 0.445 11 R N 3.019 123.526 120.500 0.012 0.000 2.546 11 R HA 0.270 4.610 4.340 -0.000 0.000 0.266 11 R C -2.176 174.141 176.300 0.028 0.000 1.086 11 R CA -1.854 54.257 56.100 0.018 0.000 1.160 11 R CB 0.228 30.538 30.300 0.017 0.000 1.138 11 R HN 0.491 nan 8.270 nan 0.000 0.567 12 P HA 0.039 nan 4.420 nan 0.000 0.284 12 P C -0.173 177.173 177.300 0.077 0.000 1.343 12 P CA -0.214 62.922 63.100 0.061 0.000 0.826 12 P CB 0.859 32.587 31.700 0.047 0.000 0.956 13 V N 2.018 121.997 119.914 0.108 0.000 3.214 13 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 13 V C 0.620 176.837 176.094 0.206 0.000 1.078 13 V CA -0.269 62.103 62.300 0.121 0.000 1.077 13 V CB 0.761 32.632 31.823 0.081 0.000 1.121 13 V HN 0.658 nan 8.190 nan 0.000 0.468 14 T N -0.297 114.362 114.554 0.175 0.000 2.948 14 T HA 0.921 5.271 4.350 -0.000 0.000 0.285 14 T C -0.008 174.849 174.700 0.260 0.000 1.019 14 T CA 0.088 62.288 62.100 0.166 0.000 1.013 14 T CB 1.335 70.249 68.868 0.076 0.000 1.117 14 T HN 1.968 nan 8.240 nan 0.000 0.533 15 G N 0.889 109.800 108.800 0.185 0.000 2.490 15 G HA2 0.473 4.433 3.960 -0.000 0.000 0.308 15 G HA3 0.473 4.433 3.960 -0.000 0.000 0.308 15 G C -1.918 173.025 174.900 0.072 0.000 1.286 15 G CA -0.924 44.323 45.100 0.245 0.000 0.825 15 G HN 0.802 nan 8.290 nan 0.000 0.479 16 N N 0.412 119.164 118.700 0.087 0.000 2.370 16 N HA 0.332 5.072 4.740 -0.000 0.000 0.303 16 N C 0.716 176.226 175.510 -0.000 0.000 1.103 16 N CA -0.835 52.228 53.050 0.022 0.000 0.848 16 N CB 2.015 40.522 38.487 0.034 0.000 1.235 16 N HN 0.433 nan 8.380 nan 0.000 0.496 17 N N 1.016 119.696 118.700 -0.034 0.000 2.142 17 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 17 N C 0.059 175.570 175.510 0.002 0.000 1.023 17 N CA 0.671 53.699 53.050 -0.037 0.000 0.852 17 N CB -0.079 38.384 38.487 -0.040 0.000 0.998 17 N HN 0.488 nan 8.380 nan 0.000 0.424 18 R N 0.996 121.500 120.500 0.007 0.000 3.264 18 R HA -0.149 4.191 4.340 -0.000 0.000 0.251 18 R C -0.139 176.167 176.300 0.011 0.000 0.971 18 R CA 0.541 56.647 56.100 0.010 0.000 0.658 18 R CB -1.942 28.371 30.300 0.020 0.000 1.095 18 R HN 0.379 nan 8.270 nan 0.000 0.443 19 S N -1.043 114.667 115.700 0.017 0.000 2.611 19 S HA 0.012 4.482 4.470 -0.000 0.000 0.252 19 S C 0.771 175.402 174.600 0.052 0.000 1.369 19 S CA 0.018 58.242 58.200 0.041 0.000 0.975 19 S CB 0.481 63.707 63.200 0.043 0.000 0.937 19 S HN 0.559 nan 8.310 nan 0.000 0.584 20 H N 0.346 119.419 119.070 0.005 0.000 2.895 20 H HA 0.354 4.910 4.556 -0.000 0.000 0.371 20 H C 1.511 176.842 175.328 0.005 0.000 1.219 20 H CA 1.623 57.675 56.048 0.005 0.000 1.431 20 H CB 0.016 29.781 29.762 0.004 0.000 1.414 20 H HN 1.271 nan 8.280 nan 0.000 0.617 21 A N 1.542 124.293 122.820 -0.114 0.000 3.413 21 A HA -0.251 4.069 4.320 -0.000 0.000 0.268 21 A C 0.953 178.515 177.584 -0.038 0.000 1.128 21 A CA 0.915 52.953 52.037 0.002 0.000 1.062 21 A CB -2.389 16.673 19.000 0.104 0.000 1.121 21 A HN 1.027 nan 8.150 nan 0.000 0.895 22 L N -2.038 119.146 121.223 -0.063 0.000 3.573 22 L HA -0.180 4.160 4.340 -0.000 0.000 0.578 22 L C -0.129 176.735 176.870 -0.011 0.000 1.299 22 L CA 0.766 55.582 54.840 -0.040 0.000 0.914 22 L CB -2.151 39.880 42.059 -0.046 0.000 1.563 22 L HN 0.675 nan 8.230 nan 0.000 0.860 23 N N 1.351 120.051 118.700 0.001 0.000 2.437 23 N HA 0.611 5.351 4.740 -0.000 0.000 0.259 23 N C 0.479 175.991 175.510 0.004 0.000 0.983 23 N CA 0.074 53.128 53.050 0.006 0.000 0.937 23 N CB 1.690 40.185 38.487 0.014 0.000 1.122 23 N HN 0.476 nan 8.380 nan 0.000 0.499 24 A N 2.205 125.026 122.820 0.002 0.000 2.498 24 A HA 0.353 4.673 4.320 -0.000 0.000 0.239 24 A C 0.203 177.786 177.584 -0.002 0.000 1.068 24 A CA 0.301 52.339 52.037 0.002 0.000 0.766 24 A CB -0.002 19.000 19.000 0.003 0.000 1.003 24 A HN 0.674 nan 8.150 nan 0.000 0.497 25 T N 1.047 115.597 114.554 -0.007 0.000 4.209 25 T HA 0.186 4.536 4.350 -0.000 0.000 0.319 25 T C -0.956 173.726 174.700 -0.030 0.000 0.730 25 T CA -1.098 60.992 62.100 -0.017 0.000 0.949 25 T CB 0.117 68.973 68.868 -0.019 0.000 1.110 25 T HN 0.620 nan 8.240 nan 0.000 0.470 26 K N 2.639 123.024 120.400 -0.025 0.000 2.504 26 K HA 0.048 4.368 4.320 -0.000 0.000 0.278 26 K C 1.081 177.639 176.600 -0.071 0.000 1.025 26 K CA 0.307 56.573 56.287 -0.034 0.000 1.093 26 K CB 1.017 33.506 32.500 -0.019 0.000 0.873 26 K HN 0.877 nan 8.250 nan 0.000 0.483 27 R N 2.005 122.430 120.500 -0.124 0.000 2.302 27 R HA 0.098 4.438 4.340 -0.000 0.000 0.187 27 R C -0.309 175.851 176.300 -0.233 0.000 0.904 27 R CA -0.175 55.805 56.100 -0.201 0.000 1.105 27 R CB -0.091 30.024 30.300 -0.307 0.000 1.239 27 R HN 0.723 nan 8.270 nan 0.000 0.620 28 R N 0.573 120.907 120.500 -0.277 0.000 1.156 28 R HA -0.142 4.198 4.340 -0.000 0.000 0.422 28 R C -1.808 174.347 176.300 -0.241 0.000 1.346 28 R CA 0.268 56.286 56.100 -0.137 0.000 1.139 28 R CB -1.600 28.678 30.300 -0.036 0.000 3.355 28 R HN 0.149 nan 8.270 nan 0.000 0.502 29 F N 4.607 124.556 119.950 -0.002 0.000 2.425 29 F HA 0.652 5.179 4.527 -0.000 0.000 0.331 29 F C 0.808 176.605 175.800 -0.005 0.000 1.085 29 F CA -0.874 57.124 58.000 -0.002 0.000 1.028 29 F CB 1.365 40.364 39.000 -0.002 0.000 1.177 29 F HN 0.478 nan 8.300 nan 0.000 0.487 30 L N 0.365 121.685 121.223 0.162 0.000 2.381 30 L HA 0.834 5.174 4.340 -0.000 0.000 0.268 30 L C -2.817 174.090 176.870 0.062 0.000 0.997 30 L CA -2.294 52.596 54.840 0.085 0.000 0.818 30 L CB 1.139 43.221 42.059 0.037 0.000 1.310 30 L HN 0.301 nan 8.230 nan 0.000 0.416 31 P HA 0.108 nan 4.420 nan 0.000 0.272 31 P C -0.010 177.275 177.300 -0.024 0.000 1.243 31 P CA -0.318 62.787 63.100 0.009 0.000 0.803 31 P CB 0.515 32.215 31.700 0.000 0.000 0.974 32 N N -0.493 118.181 118.700 -0.043 0.000 2.131 32 N HA -0.000 4.740 4.740 -0.000 0.000 0.190 32 N C -0.033 175.296 175.510 -0.301 0.000 1.055 32 N CA 0.635 53.616 53.050 -0.115 0.000 0.853 32 N CB -0.692 37.779 38.487 -0.027 0.000 1.035 32 N HN 0.295 nan 8.380 nan 0.000 0.440 33 L N -0.213 120.875 121.223 -0.225 0.000 0.707 33 L HA -0.243 4.097 4.340 -0.000 0.000 0.358 33 L C -0.036 176.523 176.870 -0.519 0.000 1.005 33 L CA 0.733 55.446 54.840 -0.212 0.000 1.219 33 L CB -0.727 41.263 42.059 -0.115 0.000 0.031 33 L HN 0.554 nan 8.230 nan 0.000 0.135 34 H N -0.153 118.948 119.070 0.052 0.000 3.664 34 H HA 0.133 4.689 4.556 -0.000 0.000 0.265 34 H C 0.323 175.678 175.328 0.045 0.000 1.147 34 H CA 0.492 56.566 56.048 0.043 0.000 1.142 34 H CB 0.618 30.405 29.762 0.041 0.000 1.870 34 H HN 0.865 nan 8.280 nan 0.000 0.820 35 S N 0.870 116.653 115.700 0.139 0.000 3.407 35 S HA -0.250 4.220 4.470 -0.000 0.000 0.394 35 S C -0.262 174.392 174.600 0.089 0.000 0.801 35 S CA 0.661 58.928 58.200 0.110 0.000 1.347 35 S CB -1.835 61.401 63.200 0.061 0.000 1.257 35 S HN 0.655 nan 8.310 nan 0.000 0.618 36 H N 2.533 121.591 119.070 -0.020 0.000 2.488 36 H HA 0.687 5.243 4.556 -0.000 0.000 0.347 36 H C 0.558 175.697 175.328 -0.315 0.000 1.174 36 H CA -0.901 54.997 56.048 -0.249 0.000 1.307 36 H CB 0.828 30.280 29.762 -0.518 0.000 1.517 36 H HN 0.574 nan 8.280 nan 0.000 0.554 37 R N 3.975 123.780 120.500 -1.159 0.000 2.233 37 R HA 0.173 4.513 4.340 -0.000 0.000 0.334 37 R C -1.359 174.562 176.300 -0.631 0.000 1.037 37 R CA -0.371 55.275 56.100 -0.758 0.000 0.920 37 R CB -0.584 29.224 30.300 -0.820 0.000 1.137 37 R HN 0.425 nan 8.270 nan 0.000 0.492 38 F N 2.002 122.021 119.950 0.115 0.000 2.397 38 F HA 0.311 4.838 4.527 -0.000 0.000 0.331 38 F C 0.606 176.797 175.800 0.651 0.000 1.090 38 F CA -0.554 57.669 58.000 0.371 0.000 1.065 38 F CB 1.167 40.338 39.000 0.284 0.000 1.184 38 F HN 0.368 nan 8.300 nan 0.000 0.499 39 W N 5.354 127.019 121.300 0.609 0.000 2.296 39 W HA 0.372 5.032 4.660 -0.000 0.000 0.333 39 W C 0.649 177.286 176.519 0.197 0.000 0.931 39 W CA -0.905 56.651 57.345 0.351 0.000 1.538 39 W CB 1.209 30.752 29.460 0.138 0.000 1.417 39 W HN 0.546 nan 8.180 nan 0.000 0.380 40 V N 1.788 121.627 119.914 -0.125 0.000 2.453 40 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 40 V C 1.814 177.577 176.094 -0.552 0.000 1.068 40 V CA 2.418 64.561 62.300 -0.262 0.000 1.070 40 V CB -0.470 31.253 31.823 -0.166 0.000 0.664 40 V HN 0.773 nan 8.190 nan 0.000 0.461 41 E N 0.822 120.252 120.200 -1.283 0.000 4.429 41 E HA -0.434 3.916 4.350 -0.000 0.000 0.185 41 E C 1.826 178.087 176.600 -0.565 0.000 1.272 41 E CA 3.211 58.902 56.400 -1.182 0.000 2.340 41 E CB -2.001 27.353 29.700 -0.576 0.000 1.837 41 E HN 0.999 nan 8.360 nan 0.000 0.389 42 S N 0.644 116.142 115.700 -0.337 0.000 2.370 42 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 42 S C 1.868 176.359 174.600 -0.182 0.000 1.033 42 S CA 2.063 60.147 58.200 -0.193 0.000 1.011 42 S CB -0.292 62.831 63.200 -0.129 0.000 0.852 42 S HN 0.465 nan 8.310 nan 0.000 0.457 43 E N 0.557 120.627 120.200 -0.215 0.000 2.489 43 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 43 E C 0.052 176.532 176.600 -0.200 0.000 1.057 43 E CA -0.025 56.289 56.400 -0.144 0.000 0.866 43 E CB -0.034 29.630 29.700 -0.062 0.000 0.916 43 E HN 0.274 nan 8.360 nan 0.000 0.500 44 K N 0.462 120.626 120.400 -0.394 0.000 3.020 44 K HA -0.223 4.097 4.320 -0.000 0.000 0.266 44 K C -0.480 175.948 176.600 -0.288 0.000 1.067 44 K CA 0.789 56.825 56.287 -0.418 0.000 0.780 44 K CB -1.213 31.234 32.500 -0.089 0.000 1.220 44 K HN 0.222 nan 8.250 nan 0.000 0.483 45 R N -0.714 119.579 120.500 -0.345 0.000 2.832 45 R HA 0.481 4.821 4.340 -0.000 0.000 0.271 45 R C -0.706 175.782 176.300 0.314 0.000 0.996 45 R CA -0.697 55.451 56.100 0.080 0.000 0.977 45 R CB 0.716 31.074 30.300 0.098 0.000 1.168 45 R HN 0.122 nan 8.270 nan 0.000 0.482 46 F N 4.779 124.991 119.950 0.436 0.000 2.611 46 F HA 0.163 4.690 4.527 -0.000 0.000 0.321 46 F C 0.332 176.295 175.800 0.272 0.000 1.208 46 F CA -1.055 57.222 58.000 0.462 0.000 1.249 46 F CB 0.936 40.134 39.000 0.331 0.000 1.514 46 F HN 0.280 nan 8.300 nan 0.000 0.561 47 V N 0.250 120.449 119.914 0.475 0.000 2.763 47 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 47 V C 0.033 176.320 176.094 0.322 0.000 1.059 47 V CA 0.123 62.637 62.300 0.357 0.000 1.138 47 V CB 1.345 33.407 31.823 0.397 0.000 0.940 47 V HN 0.423 nan 8.190 nan 0.000 0.489 48 T N 5.669 120.362 114.554 0.231 0.000 2.841 48 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 48 T C -0.836 173.992 174.700 0.213 0.000 1.000 48 T CA -0.614 61.590 62.100 0.172 0.000 0.977 48 T CB 0.778 69.666 68.868 0.032 0.000 0.979 48 T HN 0.782 nan 8.240 nan 0.000 0.446 49 L N 3.221 124.610 121.223 0.277 0.000 2.301 49 L HA 0.657 4.997 4.340 -0.000 0.000 0.264 49 L C 0.603 177.591 176.870 0.197 0.000 1.016 49 L CA -1.310 53.671 54.840 0.235 0.000 0.821 49 L CB 1.825 44.035 42.059 0.252 0.000 1.346 49 L HN 0.502 nan 8.230 nan 0.000 0.429 50 R N 0.814 121.398 120.500 0.140 0.000 3.298 50 R HA 0.213 4.553 4.340 -0.000 0.000 0.249 50 R C -0.756 175.613 176.300 0.115 0.000 1.563 50 R CA -0.196 55.967 56.100 0.105 0.000 1.378 50 R CB -1.090 29.250 30.300 0.067 0.000 1.250 50 R HN 0.384 nan 8.270 nan 0.000 0.580 51 V N 1.036 121.062 119.914 0.186 0.000 2.928 51 V HA -0.004 4.116 4.120 -0.000 0.000 0.307 51 V C 0.510 176.684 176.094 0.133 0.000 1.105 51 V CA 0.591 63.003 62.300 0.187 0.000 1.223 51 V CB 0.900 32.932 31.823 0.349 0.000 0.930 51 V HN 0.622 nan 8.190 nan 0.000 0.499 52 S N 2.552 118.306 115.700 0.091 0.000 2.600 52 S HA 0.842 5.312 4.470 -0.000 0.000 0.300 52 S C -0.079 174.566 174.600 0.075 0.000 1.087 52 S CA -0.363 57.869 58.200 0.055 0.000 0.965 52 S CB 1.727 64.935 63.200 0.014 0.000 1.089 52 S HN 1.448 nan 8.310 nan 0.000 0.496 53 A N 2.089 124.961 122.820 0.085 0.000 2.615 53 A HA 0.275 4.595 4.320 -0.000 0.000 0.230 53 A C 1.456 179.070 177.584 0.050 0.000 1.062 53 A CA 0.903 52.991 52.037 0.084 0.000 0.758 53 A CB -0.465 18.588 19.000 0.089 0.000 0.995 53 A HN 1.379 nan 8.150 nan 0.000 0.511 54 K N -0.022 120.402 120.400 0.040 0.000 7.382 54 K HA -0.267 4.053 4.320 -0.000 0.000 0.476 54 K C 1.373 177.985 176.600 0.020 0.000 0.371 54 K CA 2.923 59.224 56.287 0.024 0.000 1.942 54 K CB -1.987 30.522 32.500 0.015 0.000 0.717 54 K HN 1.564 nan 8.250 nan 0.000 0.835 55 G N 1.072 109.887 108.800 0.025 0.000 2.498 55 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 55 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 55 G C 1.596 176.511 174.900 0.024 0.000 1.119 55 G CA 1.104 46.214 45.100 0.017 0.000 0.766 55 G HN 0.481 nan 8.290 nan 0.000 0.552 56 M N -0.739 118.893 119.600 0.055 0.000 2.334 56 M HA 0.179 4.659 4.480 -0.000 0.000 0.266 56 M C 2.665 178.991 176.300 0.043 0.000 1.082 56 M CA 0.535 55.888 55.300 0.089 0.000 1.141 56 M CB 0.185 32.852 32.600 0.111 0.000 1.380 56 M HN 0.099 nan 8.290 nan 0.000 0.440 57 R N -0.802 119.713 120.500 0.025 0.000 2.152 57 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 57 R C 1.902 178.199 176.300 -0.006 0.000 1.117 57 R CA 1.001 57.108 56.100 0.012 0.000 0.981 57 R CB -0.438 29.868 30.300 0.009 0.000 0.870 57 R HN 0.250 nan 8.270 nan 0.000 0.451 58 V N 1.368 121.272 119.914 -0.017 0.000 2.261 58 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 58 V C 2.215 178.272 176.094 -0.062 0.000 1.047 58 V CA 1.630 63.907 62.300 -0.037 0.000 1.015 58 V CB -0.395 31.402 31.823 -0.043 0.000 0.642 58 V HN 0.229 nan 8.190 nan 0.000 0.446 59 I N 0.759 121.272 120.570 -0.096 0.000 2.194 59 I HA -0.230 3.940 4.170 -0.000 0.000 0.246 59 I C 1.912 177.976 176.117 -0.089 0.000 1.093 59 I CA 1.730 62.933 61.300 -0.161 0.000 1.355 59 I CB -1.526 36.273 38.000 -0.335 0.000 1.046 59 I HN 0.362 nan 8.210 nan 0.000 0.413 60 D N 0.598 120.978 120.400 -0.033 0.000 2.363 60 D HA -0.100 4.540 4.640 -0.000 0.000 0.226 60 D C 1.994 178.289 176.300 -0.007 0.000 1.020 60 D CA 0.677 54.678 54.000 0.002 0.000 0.892 60 D CB 0.209 41.027 40.800 0.029 0.000 0.900 60 D HN 0.449 nan 8.370 nan 0.000 0.531 61 K N 0.397 120.783 120.400 -0.023 0.000 2.325 61 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 61 K C 1.672 178.255 176.600 -0.028 0.000 1.128 61 K CA 0.385 56.660 56.287 -0.020 0.000 0.931 61 K CB 0.634 33.123 32.500 -0.019 0.000 1.125 61 K HN -0.203 nan 8.250 nan 0.000 0.487 62 K N -0.812 119.562 120.400 -0.043 0.000 2.102 62 K HA 0.311 4.631 4.320 -0.000 0.000 0.206 62 K C -0.226 176.340 176.600 -0.056 0.000 1.031 62 K CA 0.742 57.000 56.287 -0.048 0.000 0.962 62 K CB 0.651 33.117 32.500 -0.056 0.000 0.811 62 K HN 0.243 nan 8.250 nan 0.000 0.453 63 G N 0.083 108.835 108.800 -0.079 0.000 2.146 63 G HA2 0.091 4.051 3.960 -0.000 0.000 0.261 63 G HA3 0.091 4.051 3.960 -0.000 0.000 0.261 63 G C -0.229 174.591 174.900 -0.134 0.000 1.745 63 G CA -0.899 44.149 45.100 -0.086 0.000 0.905 63 G HN -0.006 nan 8.290 nan 0.000 0.746 64 I N 0.773 121.255 120.570 -0.146 0.000 2.502 64 I HA -0.076 4.094 4.170 -0.000 0.000 0.258 64 I C 1.953 177.947 176.117 -0.206 0.000 1.172 64 I CA 1.485 62.655 61.300 -0.217 0.000 1.430 64 I CB 0.053 37.962 38.000 -0.152 0.000 1.086 64 I HN 0.538 nan 8.210 nan 0.000 0.440 65 D N -0.622 119.688 120.400 -0.150 0.000 2.324 65 D HA 0.006 4.646 4.640 -0.000 0.000 0.212 65 D C 2.130 178.354 176.300 -0.127 0.000 0.984 65 D CA 1.146 55.064 54.000 -0.138 0.000 0.885 65 D CB 0.110 40.852 40.800 -0.097 0.000 0.996 65 D HN 0.310 nan 8.370 nan 0.000 0.505 66 T N 0.695 115.183 114.554 -0.111 0.000 2.857 66 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 66 T C 2.307 176.940 174.700 -0.112 0.000 1.048 66 T CA 0.492 62.538 62.100 -0.091 0.000 1.139 66 T CB -0.148 68.675 68.868 -0.074 0.000 0.874 66 T HN -0.061 nan 8.240 nan 0.000 0.455 67 V N 1.674 121.498 119.914 -0.150 0.000 2.244 67 V HA -0.056 4.064 4.120 -0.000 0.000 0.244 67 V C 2.510 178.479 176.094 -0.208 0.000 1.042 67 V CA 1.405 63.602 62.300 -0.172 0.000 1.006 67 V CB -0.677 31.013 31.823 -0.222 0.000 0.641 67 V HN 0.418 nan 8.190 nan 0.000 0.446 68 L N 0.046 121.091 121.223 -0.297 0.000 2.353 68 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 68 L C 2.622 179.348 176.870 -0.240 0.000 1.133 68 L CA 1.050 55.620 54.840 -0.451 0.000 0.798 68 L CB -0.783 40.874 42.059 -0.671 0.000 0.922 68 L HN 0.395 nan 8.230 nan 0.000 0.445 69 A N 0.310 123.043 122.820 -0.145 0.000 1.865 69 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 69 A C 1.404 178.958 177.584 -0.049 0.000 1.191 69 A CA 1.108 53.104 52.037 -0.068 0.000 0.623 69 A CB -0.349 18.615 19.000 -0.060 0.000 0.826 69 A HN 0.462 nan 8.150 nan 0.000 0.444 70 E N -1.536 118.624 120.200 -0.066 0.000 3.570 70 E HA 0.357 4.707 4.350 -0.000 0.000 0.298 70 E C 0.918 177.490 176.600 -0.045 0.000 1.489 70 E CA -0.177 56.196 56.400 -0.044 0.000 1.457 70 E CB 0.172 29.842 29.700 -0.050 0.000 1.247 70 E HN 0.187 nan 8.360 nan 0.000 0.778 71 L N 0.098 121.305 121.223 -0.026 0.000 3.412 71 L HA -0.419 3.921 4.340 -0.000 0.000 0.253 71 L C 2.004 178.907 176.870 0.056 0.000 4.367 71 L CA 3.010 57.847 54.840 -0.004 0.000 0.793 71 L CB -1.262 40.761 42.059 -0.061 0.000 3.488 71 L HN 0.934 nan 8.230 nan 0.000 0.786 72 R N 0.217 120.770 120.500 0.087 0.000 2.236 72 R HA 0.181 4.521 4.340 -0.000 0.000 0.208 72 R C 1.960 178.309 176.300 0.081 0.000 1.036 72 R CA 1.454 57.651 56.100 0.161 0.000 1.001 72 R CB -0.299 30.172 30.300 0.284 0.000 0.896 72 R HN 0.499 nan 8.270 nan 0.000 0.464 73 A N 2.829 125.676 122.820 0.044 0.000 1.872 73 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 73 A C 2.218 179.815 177.584 0.022 0.000 1.187 73 A CA 1.184 53.236 52.037 0.025 0.000 0.614 73 A CB -0.496 18.509 19.000 0.008 0.000 0.826 73 A HN 0.542 nan 8.150 nan 0.000 0.442 74 R N -0.690 119.822 120.500 0.020 0.000 2.285 74 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 74 R C 1.047 177.361 176.300 0.024 0.000 1.068 74 R CA 1.077 57.187 56.100 0.017 0.000 1.004 74 R CB -0.634 29.674 30.300 0.014 0.000 0.873 74 R HN 1.010 nan 8.270 nan 0.000 0.467 75 G N 0.935 109.756 108.800 0.036 0.000 2.164 75 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.212 75 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.212 75 G C -0.344 174.583 174.900 0.045 0.000 1.031 75 G CA 0.161 45.283 45.100 0.037 0.000 0.730 75 G HN 0.565 nan 8.290 nan 0.000 0.501 76 E N 0.146 120.385 120.200 0.065 0.000 2.322 76 E HA 0.635 4.985 4.350 -0.000 0.000 0.257 76 E C 1.639 178.299 176.600 0.099 0.000 1.155 76 E CA -0.099 56.345 56.400 0.073 0.000 0.936 76 E CB 0.614 30.359 29.700 0.074 0.000 1.130 76 E HN 0.462 nan 8.360 nan 0.000 0.465 77 K N 0.878 121.336 120.400 0.096 0.000 2.175 77 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 77 K C -0.136 176.562 176.600 0.163 0.000 1.052 77 K CA 0.479 56.819 56.287 0.089 0.000 1.053 77 K CB -0.487 32.060 32.500 0.077 0.000 1.399 77 K HN 0.623 nan 8.250 nan 0.000 0.524 78 Y N 0.000 120.319 120.300 0.032 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.124 58.100 0.040 0.000 0.000 78 Y CB 0.000 38.479 38.460 0.032 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000