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 2qp1_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 0.000 174.607 174.600 0.011 0.000 0.000 2 S CA 0.000 58.208 58.200 0.013 0.000 0.000 2 S CB 0.000 63.209 63.200 0.015 0.000 0.000 3 R N 1.582 122.088 120.500 0.011 0.000 3.305 3 R HA -0.138 4.202 4.340 -0.000 0.000 0.268 3 R C -0.673 175.631 176.300 0.008 0.000 1.087 3 R CA 0.619 56.723 56.100 0.006 0.000 0.725 3 R CB -2.006 28.296 30.300 0.002 0.000 1.233 3 R HN 0.435 nan 8.270 nan 0.000 0.416 4 V N -3.037 116.885 119.914 0.013 0.000 2.850 4 V HA 0.352 4.472 4.120 -0.000 0.000 0.315 4 V C 1.587 177.690 176.094 0.016 0.000 1.064 4 V CA -0.351 61.957 62.300 0.014 0.000 0.979 4 V CB 1.616 33.448 31.823 0.016 0.000 1.039 4 V HN 0.386 nan 8.190 nan 0.000 0.452 5 C N 1.128 120.437 119.300 0.014 0.000 2.422 5 C HA -0.061 4.399 4.460 -0.000 0.000 0.286 5 C C 2.327 177.331 174.990 0.024 0.000 1.412 5 C CA 1.797 60.826 59.018 0.018 0.000 1.786 5 C CB -1.697 26.050 27.740 0.013 0.000 1.835 5 C HN 1.222 nan 8.230 nan 0.000 0.533 6 Q N -2.161 117.651 119.800 0.020 0.000 2.451 6 Q HA -0.329 4.011 4.340 -0.000 0.000 0.176 6 Q C 1.306 177.306 176.000 0.000 0.000 2.730 6 Q CA 2.221 58.036 55.803 0.020 0.000 0.574 6 Q CB -1.520 27.242 28.738 0.041 0.000 0.548 6 Q HN 0.543 nan 8.270 nan 0.000 0.607 7 V N -0.070 119.840 119.914 -0.007 0.000 3.174 7 V HA 0.053 4.173 4.120 -0.000 0.000 0.254 7 V C 1.590 177.665 176.094 -0.031 0.000 1.120 7 V CA 2.196 64.474 62.300 -0.037 0.000 1.114 7 V CB 0.629 32.418 31.823 -0.056 0.000 0.756 7 V HN 0.656 nan 8.190 nan 0.000 0.467 8 T N -4.098 110.447 114.554 -0.014 0.000 3.058 8 T HA 0.290 4.640 4.350 -0.000 0.000 0.278 8 T C 1.441 176.137 174.700 -0.006 0.000 0.974 8 T CA 0.843 62.935 62.100 -0.013 0.000 0.893 8 T CB 0.451 69.314 68.868 -0.008 0.000 1.138 8 T HN 1.223 nan 8.240 nan 0.000 0.529 9 G N 2.188 110.986 108.800 -0.002 0.000 2.233 9 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.270 9 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.270 9 G C 0.018 174.921 174.900 0.005 0.000 1.011 9 G CA 0.449 45.551 45.100 0.002 0.000 0.762 9 G HN 0.681 nan 8.290 nan 0.000 0.511 10 K N 0.793 121.196 120.400 0.006 0.000 2.245 10 K HA 0.211 4.531 4.320 -0.000 0.000 0.281 10 K C 1.240 177.848 176.600 0.013 0.000 1.079 10 K CA 0.075 56.366 56.287 0.008 0.000 1.000 10 K CB 0.172 32.678 32.500 0.009 0.000 1.038 10 K HN 0.465 nan 8.250 nan 0.000 0.430 11 R N 2.810 123.319 120.500 0.016 0.000 2.553 11 R HA 0.300 4.640 4.340 -0.000 0.000 0.263 11 R C -2.218 174.103 176.300 0.034 0.000 1.066 11 R CA -1.869 54.244 56.100 0.021 0.000 1.135 11 R CB 0.214 30.526 30.300 0.019 0.000 1.148 11 R HN 0.386 nan 8.270 nan 0.000 0.558 12 P HA 0.044 nan 4.420 nan 0.000 0.281 12 P C -0.214 177.136 177.300 0.084 0.000 1.286 12 P CA -0.184 62.955 63.100 0.065 0.000 0.772 12 P CB 0.866 32.594 31.700 0.046 0.000 0.862 13 V N 1.570 121.561 119.914 0.129 0.000 3.336 13 V HA 0.613 4.733 4.120 -0.000 0.000 0.304 13 V C 0.563 176.793 176.094 0.225 0.000 1.073 13 V CA -0.399 61.987 62.300 0.143 0.000 1.074 13 V CB 0.820 32.706 31.823 0.106 0.000 1.161 13 V HN 0.592 nan 8.190 nan 0.000 0.460 14 T N 0.276 114.948 114.554 0.198 0.000 2.863 14 T HA 0.812 5.162 4.350 -0.000 0.000 0.285 14 T C -0.089 174.771 174.700 0.266 0.000 1.009 14 T CA 0.388 62.598 62.100 0.185 0.000 0.989 14 T CB 1.047 69.966 68.868 0.086 0.000 1.004 14 T HN 1.527 nan 8.240 nan 0.000 0.455 15 G N 2.817 111.777 108.800 0.267 0.000 2.815 15 G HA2 0.534 4.494 3.960 -0.000 0.000 0.305 15 G HA3 0.534 4.494 3.960 -0.000 0.000 0.305 15 G C -1.691 173.287 174.900 0.131 0.000 1.277 15 G CA -0.724 44.569 45.100 0.323 0.000 0.795 15 G HN 0.690 nan 8.290 nan 0.000 0.528 16 N N 0.362 119.144 118.700 0.137 0.000 2.272 16 N HA 0.309 5.049 4.740 -0.000 0.000 0.305 16 N C 0.496 176.032 175.510 0.044 0.000 1.103 16 N CA -0.810 52.273 53.050 0.055 0.000 0.791 16 N CB 2.228 40.747 38.487 0.053 0.000 1.356 16 N HN 0.414 nan 8.380 nan 0.000 0.486 17 N N 0.987 119.686 118.700 -0.003 0.000 2.188 17 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 17 N C 0.135 175.663 175.510 0.030 0.000 1.018 17 N CA 0.598 53.645 53.050 -0.005 0.000 0.858 17 N CB 0.011 38.486 38.487 -0.021 0.000 0.989 17 N HN 0.562 nan 8.380 nan 0.000 0.426 18 R N 1.562 122.080 120.500 0.029 0.000 3.038 18 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 18 R C 0.178 176.501 176.300 0.039 0.000 0.866 18 R CA 0.452 56.571 56.100 0.032 0.000 0.601 18 R CB -1.327 28.998 30.300 0.041 0.000 1.107 18 R HN 0.342 nan 8.270 nan 0.000 0.492 19 S N -0.189 115.535 115.700 0.039 0.000 2.618 19 S HA 0.028 4.498 4.470 -0.000 0.000 0.254 19 S C 0.743 175.397 174.600 0.089 0.000 1.284 19 S CA -0.107 58.132 58.200 0.064 0.000 0.975 19 S CB 0.366 63.600 63.200 0.058 0.000 1.022 19 S HN 0.589 nan 8.310 nan 0.000 0.571 20 H N 0.040 119.115 119.070 0.008 0.000 2.830 20 H HA 0.360 4.916 4.556 -0.000 0.000 0.382 20 H C 1.477 176.809 175.328 0.007 0.000 1.423 20 H CA 1.574 57.626 56.048 0.008 0.000 1.464 20 H CB -0.182 29.584 29.762 0.006 0.000 1.495 20 H HN 1.270 nan 8.280 nan 0.000 0.617 21 A N 1.259 123.831 122.820 -0.412 0.000 3.132 21 A HA -0.251 4.069 4.320 -0.000 0.000 0.266 21 A C 1.438 178.949 177.584 -0.122 0.000 1.216 21 A CA 1.111 53.016 52.037 -0.220 0.000 0.985 21 A CB -2.274 16.689 19.000 -0.062 0.000 1.102 21 A HN 0.939 nan 8.150 nan 0.000 0.833 22 L N -2.998 118.162 121.223 -0.106 0.000 4.232 22 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 22 L C 0.193 177.051 176.870 -0.020 0.000 1.168 22 L CA 0.536 55.347 54.840 -0.050 0.000 0.966 22 L CB -2.307 39.720 42.059 -0.053 0.000 2.052 22 L HN 0.733 nan 8.230 nan 0.000 0.887 23 N N 1.790 120.484 118.700 -0.011 0.000 2.414 23 N HA 0.337 5.077 4.740 -0.000 0.000 0.268 23 N C 0.550 176.063 175.510 0.005 0.000 1.286 23 N CA 0.990 54.040 53.050 -0.000 0.000 0.896 23 N CB 0.916 39.409 38.487 0.009 0.000 1.093 23 N HN 0.384 nan 8.380 nan 0.000 0.480 24 A N 2.612 125.435 122.820 0.004 0.000 2.363 24 A HA 0.516 4.836 4.320 -0.000 0.000 0.270 24 A C 0.035 177.621 177.584 0.004 0.000 1.121 24 A CA -0.164 51.877 52.037 0.007 0.000 0.800 24 A CB 0.347 19.352 19.000 0.008 0.000 1.052 24 A HN 0.547 nan 8.150 nan 0.000 0.493 25 T N 3.445 118.000 114.554 0.002 0.000 3.348 25 T HA 0.230 4.580 4.350 -0.000 0.000 0.328 25 T C -0.643 174.047 174.700 -0.016 0.000 0.913 25 T CA -0.968 61.128 62.100 -0.007 0.000 1.043 25 T CB 0.747 69.608 68.868 -0.012 0.000 1.021 25 T HN 0.618 nan 8.240 nan 0.000 0.461 26 K N 2.939 123.332 120.400 -0.012 0.000 2.559 26 K HA 0.181 4.501 4.320 -0.000 0.000 0.279 26 K C 0.822 177.394 176.600 -0.046 0.000 0.967 26 K CA 0.399 56.676 56.287 -0.016 0.000 1.000 26 K CB 0.780 33.275 32.500 -0.008 0.000 0.890 26 K HN 0.935 nan 8.250 nan 0.000 0.501 27 R N 0.472 120.931 120.500 -0.069 0.000 3.768 27 R HA 0.551 4.891 4.340 -0.000 0.000 0.220 27 R C -1.060 175.154 176.300 -0.143 0.000 1.021 27 R CA -0.986 55.032 56.100 -0.138 0.000 0.793 27 R CB 0.905 31.058 30.300 -0.244 0.000 1.507 27 R HN 0.642 nan 8.270 nan 0.000 0.397 28 R N -0.704 119.626 120.500 -0.282 0.000 3.329 28 R HA 0.345 4.685 4.340 -0.000 0.000 0.251 28 R C -1.887 174.220 176.300 -0.321 0.000 1.023 28 R CA -0.791 55.201 56.100 -0.179 0.000 1.009 28 R CB 0.359 30.627 30.300 -0.053 0.000 1.250 28 R HN 0.301 nan 8.270 nan 0.000 0.518 29 F N 3.148 123.100 119.950 0.002 0.000 2.334 29 F HA 0.422 4.949 4.527 -0.000 0.000 0.367 29 F C 0.240 176.039 175.800 -0.001 0.000 1.115 29 F CA -0.806 57.195 58.000 0.002 0.000 1.116 29 F CB 1.138 40.140 39.000 0.003 0.000 1.230 29 F HN 0.176 nan 8.300 nan 0.000 0.484 30 L N 4.954 126.242 121.223 0.108 0.000 2.371 30 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 30 L C -1.577 175.334 176.870 0.068 0.000 1.124 30 L CA -1.725 53.153 54.840 0.064 0.000 0.816 30 L CB 0.303 42.373 42.059 0.019 0.000 1.129 30 L HN 0.375 nan 8.230 nan 0.000 0.448 31 P HA 0.100 nan 4.420 nan 0.000 0.335 31 P C 0.124 177.423 177.300 -0.002 0.000 1.416 31 P CA -0.242 62.872 63.100 0.025 0.000 0.828 31 P CB 0.492 32.198 31.700 0.009 0.000 1.966 32 N N -2.035 116.643 118.700 -0.037 0.000 2.984 32 N HA 0.173 4.913 4.740 -0.000 0.000 0.235 32 N C -0.470 174.833 175.510 -0.345 0.000 1.025 32 N CA 0.212 53.196 53.050 -0.110 0.000 1.173 32 N CB -0.356 38.137 38.487 0.009 0.000 1.615 32 N HN 0.073 nan 8.380 nan 0.000 0.560 33 L N 1.498 122.572 121.223 -0.249 0.000 0.786 33 L HA -0.227 4.113 4.340 -0.000 0.000 0.360 33 L C -0.103 176.428 176.870 -0.566 0.000 1.005 33 L CA 0.872 55.570 54.840 -0.237 0.000 1.217 33 L CB -0.780 41.202 42.059 -0.129 0.000 0.052 33 L HN 0.585 nan 8.230 nan 0.000 0.160 34 H N 0.036 119.151 119.070 0.075 0.000 3.664 34 H HA 0.148 4.704 4.556 -0.000 0.000 0.265 34 H C 0.370 175.742 175.328 0.072 0.000 1.147 34 H CA 0.436 56.524 56.048 0.067 0.000 1.142 34 H CB 0.595 30.400 29.762 0.071 0.000 1.870 34 H HN 0.846 nan 8.280 nan 0.000 0.820 35 S N 0.831 116.632 115.700 0.167 0.000 3.407 35 S HA -0.255 4.215 4.470 -0.000 0.000 0.394 35 S C -0.275 174.402 174.600 0.129 0.000 0.801 35 S CA 0.633 58.919 58.200 0.144 0.000 1.347 35 S CB -1.881 61.368 63.200 0.082 0.000 1.257 35 S HN 0.653 nan 8.310 nan 0.000 0.618 36 H N 2.526 121.631 119.070 0.058 0.000 2.483 36 H HA 0.626 5.182 4.556 -0.000 0.000 0.338 36 H C 0.623 175.817 175.328 -0.225 0.000 1.152 36 H CA -0.909 55.042 56.048 -0.161 0.000 1.264 36 H CB 0.758 30.283 29.762 -0.395 0.000 1.510 36 H HN 0.533 nan 8.280 nan 0.000 0.530 37 R N 4.114 124.109 120.500 -0.842 0.000 2.248 37 R HA 0.123 4.463 4.340 -0.000 0.000 0.337 37 R C -1.269 174.873 176.300 -0.262 0.000 1.106 37 R CA -0.176 55.612 56.100 -0.521 0.000 0.959 37 R CB -0.667 29.195 30.300 -0.731 0.000 1.075 37 R HN 0.422 nan 8.270 nan 0.000 0.480 38 F N 2.401 122.551 119.950 0.333 0.000 2.436 38 F HA 0.252 4.779 4.527 -0.000 0.000 0.340 38 F C 0.472 176.697 175.800 0.708 0.000 1.113 38 F CA -0.671 57.626 58.000 0.495 0.000 1.022 38 F CB 1.215 40.412 39.000 0.329 0.000 1.128 38 F HN 0.382 nan 8.300 nan 0.000 0.466 39 W N 6.533 128.173 121.300 0.566 0.000 2.289 39 W HA 0.368 5.028 4.660 -0.000 0.000 0.342 39 W C 0.566 177.151 176.519 0.110 0.000 0.958 39 W CA -0.868 56.557 57.345 0.133 0.000 1.492 39 W CB 1.296 30.592 29.460 -0.272 0.000 1.336 39 W HN 0.534 nan 8.180 nan 0.000 0.371 40 V N 1.961 121.763 119.914 -0.186 0.000 2.594 40 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 40 V C 1.808 177.529 176.094 -0.622 0.000 1.069 40 V CA 2.145 64.270 62.300 -0.292 0.000 1.082 40 V CB -0.389 31.329 31.823 -0.175 0.000 0.680 40 V HN 0.776 nan 8.190 nan 0.000 0.469 41 E N 1.119 120.454 120.200 -1.441 0.000 4.474 41 E HA -0.449 3.901 4.350 -0.000 0.000 0.187 41 E C 1.833 178.045 176.600 -0.647 0.000 1.300 41 E CA 3.207 58.775 56.400 -1.386 0.000 2.301 41 E CB -1.929 27.340 29.700 -0.719 0.000 1.864 41 E HN 0.973 nan 8.360 nan 0.000 0.361 42 S N 0.586 116.053 115.700 -0.388 0.000 2.387 42 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 42 S C 1.870 176.348 174.600 -0.203 0.000 1.035 42 S CA 2.092 60.160 58.200 -0.220 0.000 1.014 42 S CB -0.307 62.802 63.200 -0.151 0.000 0.836 42 S HN 0.484 nan 8.310 nan 0.000 0.466 43 E N 0.732 120.783 120.200 -0.249 0.000 2.479 43 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 43 E C 0.346 176.822 176.600 -0.207 0.000 1.049 43 E CA -0.008 56.294 56.400 -0.163 0.000 0.870 43 E CB -0.022 29.626 29.700 -0.087 0.000 0.944 43 E HN 0.316 nan 8.360 nan 0.000 0.492 44 K N 0.754 120.904 120.400 -0.417 0.000 3.020 44 K HA -0.228 4.092 4.320 -0.000 0.000 0.266 44 K C -0.755 175.750 176.600 -0.157 0.000 1.067 44 K CA 0.738 56.798 56.287 -0.378 0.000 0.780 44 K CB -1.264 31.216 32.500 -0.033 0.000 1.220 44 K HN 0.173 nan 8.250 nan 0.000 0.483 45 R N 0.004 120.346 120.500 -0.263 0.000 2.480 45 R HA 0.304 4.644 4.340 -0.000 0.000 0.306 45 R C -0.639 175.904 176.300 0.403 0.000 0.958 45 R CA -0.621 55.583 56.100 0.173 0.000 0.861 45 R CB 0.492 30.860 30.300 0.114 0.000 1.171 45 R HN 0.178 nan 8.270 nan 0.000 0.445 46 F N 6.445 126.768 119.950 0.621 0.000 2.668 46 F HA 0.035 4.562 4.527 -0.000 0.000 0.365 46 F C 0.810 176.808 175.800 0.330 0.000 1.165 46 F CA -0.809 57.541 58.000 0.584 0.000 1.344 46 F CB 0.351 39.547 39.000 0.326 0.000 1.658 46 F HN 0.309 nan 8.300 nan 0.000 0.620 47 V N 0.406 120.635 119.914 0.525 0.000 2.814 47 V HA 0.107 4.227 4.120 -0.000 0.000 0.307 47 V C 0.105 176.439 176.094 0.399 0.000 1.089 47 V CA 0.107 62.645 62.300 0.396 0.000 1.212 47 V CB 1.189 33.255 31.823 0.404 0.000 0.912 47 V HN 0.404 nan 8.190 nan 0.000 0.497 48 T N 5.679 120.410 114.554 0.294 0.000 2.893 48 T HA 0.817 5.167 4.350 -0.000 0.000 0.291 48 T C -1.158 173.697 174.700 0.257 0.000 1.028 48 T CA -0.429 61.822 62.100 0.251 0.000 0.995 48 T CB 1.115 70.048 68.868 0.108 0.000 1.051 48 T HN 1.697 nan 8.240 nan 0.000 0.470 49 L N 0.919 122.312 121.223 0.283 0.000 2.672 49 L HA 0.610 4.950 4.340 -0.000 0.000 0.256 49 L C -0.578 176.427 176.870 0.225 0.000 0.946 49 L CA -1.144 53.833 54.840 0.229 0.000 0.889 49 L CB 1.157 43.347 42.059 0.217 0.000 1.441 49 L HN 0.571 nan 8.230 nan 0.000 0.418 50 R N 0.888 121.478 120.500 0.150 0.000 2.399 50 R HA 0.554 4.894 4.340 -0.000 0.000 0.324 50 R C 0.121 176.497 176.300 0.128 0.000 1.030 50 R CA -0.021 56.153 56.100 0.125 0.000 0.984 50 R CB 0.541 30.884 30.300 0.071 0.000 0.961 50 R HN 0.612 nan 8.270 nan 0.000 0.433 51 V N 1.167 121.183 119.914 0.170 0.000 6.828 51 V HA 0.478 4.598 4.120 -0.000 0.000 0.202 51 V C 0.011 176.162 176.094 0.095 0.000 1.630 51 V CA -0.180 62.211 62.300 0.152 0.000 0.797 51 V CB 0.972 32.947 31.823 0.254 0.000 1.738 51 V HN 0.895 nan 8.190 nan 0.000 0.341 52 S N -1.215 114.554 115.700 0.115 0.000 2.804 52 S HA 0.511 4.981 4.470 -0.000 0.000 0.296 52 S C -0.660 174.006 174.600 0.110 0.000 0.865 52 S CA -0.364 57.887 58.200 0.084 0.000 0.809 52 S CB -0.201 63.019 63.200 0.035 0.000 1.011 52 S HN 1.853 nan 8.310 nan 0.000 0.495 53 A N 3.327 126.233 122.820 0.145 0.000 2.577 53 A HA 0.453 4.773 4.320 -0.000 0.000 0.233 53 A C 1.533 179.157 177.584 0.066 0.000 1.076 53 A CA 1.245 53.349 52.037 0.111 0.000 0.767 53 A CB -0.275 18.795 19.000 0.118 0.000 1.017 53 A HN 2.101 nan 8.150 nan 0.000 0.511 54 K N -0.135 120.294 120.400 0.048 0.000 9.641 54 K HA -0.271 4.049 4.320 -0.000 0.000 0.509 54 K C 1.431 178.046 176.600 0.025 0.000 0.371 54 K CA 3.023 59.328 56.287 0.030 0.000 1.955 54 K CB -1.966 30.550 32.500 0.026 0.000 0.718 54 K HN 1.550 nan 8.250 nan 0.000 1.078 55 G N 1.455 110.272 108.800 0.028 0.000 2.527 55 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 55 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 55 G C 1.580 176.493 174.900 0.021 0.000 1.117 55 G CA 1.211 46.322 45.100 0.018 0.000 0.759 55 G HN 0.551 nan 8.290 nan 0.000 0.556 56 M N -0.646 118.982 119.600 0.046 0.000 2.486 56 M HA 0.235 4.715 4.480 -0.000 0.000 0.264 56 M C 2.509 178.835 176.300 0.043 0.000 1.125 56 M CA 0.312 55.653 55.300 0.069 0.000 1.144 56 M CB 0.188 32.858 32.600 0.117 0.000 1.353 56 M HN 0.098 nan 8.290 nan 0.000 0.466 57 R N -0.354 120.164 120.500 0.029 0.000 2.249 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 57 R C 1.799 178.102 176.300 0.005 0.000 1.121 57 R CA 1.054 57.166 56.100 0.019 0.000 0.997 57 R CB -0.320 29.989 30.300 0.015 0.000 0.867 57 R HN 0.304 nan 8.270 nan 0.000 0.465 58 V N 0.757 120.667 119.914 -0.008 0.000 2.407 58 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 58 V C 2.054 178.118 176.094 -0.050 0.000 1.041 58 V CA 1.211 63.494 62.300 -0.028 0.000 1.040 58 V CB -0.337 31.465 31.823 -0.036 0.000 0.671 58 V HN 0.233 nan 8.190 nan 0.000 0.455 59 I N 1.076 121.601 120.570 -0.074 0.000 2.399 59 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 59 I C 1.923 178.000 176.117 -0.067 0.000 1.146 59 I CA 1.604 62.819 61.300 -0.142 0.000 1.412 59 I CB -1.361 36.467 38.000 -0.287 0.000 1.076 59 I HN 0.378 nan 8.210 nan 0.000 0.432 60 D N 0.636 121.030 120.400 -0.010 0.000 2.216 60 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 60 D C 2.145 178.445 176.300 0.001 0.000 0.960 60 D CA 0.691 54.701 54.000 0.017 0.000 0.861 60 D CB -0.116 40.707 40.800 0.038 0.000 0.985 60 D HN 0.330 nan 8.370 nan 0.000 0.493 61 K N 0.743 121.138 120.400 -0.009 0.000 2.228 61 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 61 K C 1.603 178.190 176.600 -0.022 0.000 1.051 61 K CA 0.814 57.094 56.287 -0.011 0.000 0.960 61 K CB 0.370 32.863 32.500 -0.011 0.000 0.743 61 K HN -0.053 nan 8.250 nan 0.000 0.458 62 K N -1.101 119.278 120.400 -0.035 0.000 2.225 62 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 62 K C -0.126 176.443 176.600 -0.051 0.000 1.047 62 K CA 0.630 56.890 56.287 -0.045 0.000 0.970 62 K CB 0.967 33.431 32.500 -0.059 0.000 0.939 62 K HN 0.213 nan 8.250 nan 0.000 0.472 63 G N 0.831 109.592 108.800 -0.065 0.000 3.088 63 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.620 63 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.620 63 G C 0.088 174.921 174.900 -0.112 0.000 1.375 63 G CA -0.865 44.194 45.100 -0.068 0.000 1.016 63 G HN 0.019 nan 8.290 nan 0.000 0.590 64 I N 1.014 121.510 120.570 -0.123 0.000 2.227 64 I HA -0.245 3.925 4.170 -0.000 0.000 0.250 64 I C 2.282 178.293 176.117 -0.176 0.000 1.087 64 I CA 2.343 63.530 61.300 -0.189 0.000 1.352 64 I CB -0.150 37.784 38.000 -0.111 0.000 1.043 64 I HN 0.635 nan 8.210 nan 0.000 0.425 65 D N -0.003 120.320 120.400 -0.128 0.000 2.110 65 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 65 D C 2.200 178.429 176.300 -0.118 0.000 0.975 65 D CA 1.961 55.889 54.000 -0.119 0.000 0.839 65 D CB -0.558 40.189 40.800 -0.090 0.000 0.996 65 D HN 0.326 nan 8.370 nan 0.000 0.464 66 T N 1.429 115.924 114.554 -0.099 0.000 2.849 66 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 66 T C 2.258 176.894 174.700 -0.108 0.000 1.066 66 T CA 0.577 62.625 62.100 -0.087 0.000 1.130 66 T CB -0.229 68.597 68.868 -0.069 0.000 0.864 66 T HN -0.033 nan 8.240 nan 0.000 0.481 67 V N 1.293 121.122 119.914 -0.141 0.000 2.239 67 V HA -0.026 4.094 4.120 -0.000 0.000 0.242 67 V C 2.460 178.434 176.094 -0.199 0.000 1.038 67 V CA 1.282 63.481 62.300 -0.168 0.000 1.002 67 V CB -0.660 31.032 31.823 -0.220 0.000 0.641 67 V HN 0.403 nan 8.190 nan 0.000 0.449 68 L N 0.199 121.263 121.223 -0.265 0.000 2.351 68 L HA -0.209 4.131 4.340 -0.000 0.000 0.220 68 L C 2.632 179.360 176.870 -0.236 0.000 1.127 68 L CA 0.997 55.615 54.840 -0.369 0.000 0.786 68 L CB -0.872 40.893 42.059 -0.490 0.000 0.914 68 L HN 0.416 nan 8.230 nan 0.000 0.443 69 A N 0.726 123.453 122.820 -0.155 0.000 1.863 69 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 69 A C 1.956 179.489 177.584 -0.084 0.000 1.233 69 A CA 2.219 54.198 52.037 -0.097 0.000 0.655 69 A CB -0.593 18.360 19.000 -0.078 0.000 0.839 69 A HN 0.548 nan 8.150 nan 0.000 0.454 70 E N -0.696 119.453 120.200 -0.085 0.000 3.541 70 E HA -0.020 4.330 4.350 -0.000 0.000 0.521 70 E C 1.544 178.095 176.600 -0.081 0.000 0.390 70 E CA 0.385 56.747 56.400 -0.064 0.000 3.173 70 E CB -0.996 28.670 29.700 -0.057 0.000 2.100 70 E HN 0.493 nan 8.360 nan 0.000 0.407 71 L N 1.135 122.310 121.223 -0.080 0.000 3.586 71 L HA -0.451 3.889 4.340 -0.000 0.000 0.053 71 L C 2.592 179.442 176.870 -0.033 0.000 4.224 71 L CA 3.569 58.359 54.840 -0.085 0.000 0.847 71 L CB -1.521 40.426 42.059 -0.187 0.000 3.419 71 L HN 0.883 nan 8.230 nan 0.000 0.712 72 R N 0.173 120.642 120.500 -0.053 0.000 2.094 72 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 72 R C 2.054 178.392 176.300 0.064 0.000 1.137 72 R CA 2.695 58.861 56.100 0.110 0.000 0.943 72 R CB -0.562 29.858 30.300 0.200 0.000 0.850 72 R HN 0.646 nan 8.270 nan 0.000 0.433 73 A N 1.274 124.105 122.820 0.017 0.000 1.972 73 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 73 A C 2.272 179.861 177.584 0.009 0.000 1.169 73 A CA 1.442 53.486 52.037 0.011 0.000 0.635 73 A CB -0.655 18.340 19.000 -0.007 0.000 0.810 73 A HN 0.492 nan 8.150 nan 0.000 0.446 74 R N -1.099 119.401 120.500 0.001 0.000 2.328 74 R HA 0.036 4.376 4.340 -0.000 0.000 0.207 74 R C 1.426 177.735 176.300 0.015 0.000 1.056 74 R CA 1.054 57.155 56.100 0.002 0.000 1.016 74 R CB -0.264 30.031 30.300 -0.008 0.000 0.872 74 R HN 0.701 nan 8.270 nan 0.000 0.471 75 G N 0.464 109.282 108.800 0.029 0.000 2.313 75 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.215 75 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.215 75 G C -0.063 174.870 174.900 0.054 0.000 1.023 75 G CA 0.070 45.192 45.100 0.037 0.000 0.626 75 G HN 0.472 nan 8.290 nan 0.000 0.503 76 E N 2.513 122.746 120.200 0.055 0.000 2.708 76 E HA 0.187 4.537 4.350 -0.000 0.000 0.260 76 E C 1.974 178.651 176.600 0.128 0.000 0.937 76 E CA 0.830 57.275 56.400 0.074 0.000 0.953 76 E CB 0.562 30.298 29.700 0.060 0.000 0.915 76 E HN 0.542 nan 8.360 nan 0.000 0.487 77 K N 4.392 124.857 120.400 0.108 0.000 1.981 77 K HA -0.213 4.107 4.320 -0.000 0.000 0.227 77 K C 0.728 177.437 176.600 0.181 0.000 1.030 77 K CA 1.413 57.759 56.287 0.098 0.000 1.042 77 K CB -1.305 31.228 32.500 0.055 0.000 0.749 77 K HN 0.851 nan 8.250 nan 0.000 0.445 78 Y N 0.000 120.315 120.300 0.025 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.120 58.100 0.034 0.000 0.000 78 Y CB 0.000 38.474 38.460 0.024 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000