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 2qbk_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 0.009 0.000 0.000 2 S CA 0.000 58.206 58.200 0.011 0.000 0.000 2 S CB 0.000 63.207 63.200 0.012 0.000 0.000 3 R N 0.614 121.118 120.500 0.006 0.000 3.569 3 R HA -0.196 4.144 4.340 -0.000 0.000 0.260 3 R C 0.174 176.477 176.300 0.005 0.000 1.078 3 R CA 1.080 57.181 56.100 0.002 0.000 0.716 3 R CB -1.872 28.428 30.300 0.000 0.000 1.088 3 R HN 0.480 nan 8.270 nan 0.000 0.473 4 V N -3.397 116.523 119.914 0.010 0.000 2.465 4 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 4 V C 1.754 177.858 176.094 0.016 0.000 1.045 4 V CA -0.583 61.725 62.300 0.013 0.000 0.938 4 V CB 1.538 33.371 31.823 0.017 0.000 0.986 4 V HN 0.422 nan 8.190 nan 0.000 0.467 5 C N 3.165 122.473 119.300 0.013 0.000 2.403 5 C HA -0.162 4.298 4.460 -0.000 0.000 0.279 5 C C 2.328 177.335 174.990 0.027 0.000 1.269 5 C CA 1.965 60.993 59.018 0.016 0.000 1.774 5 C CB -1.248 26.500 27.740 0.012 0.000 1.993 5 C HN 1.249 nan 8.230 nan 0.000 0.496 6 Q N -2.206 117.609 119.800 0.024 0.000 2.755 6 Q HA -0.337 4.003 4.340 -0.000 0.000 0.190 6 Q C 1.434 177.444 176.000 0.016 0.000 2.840 6 Q CA 2.287 58.108 55.803 0.029 0.000 0.265 6 Q CB -1.732 27.033 28.738 0.046 0.000 0.240 6 Q HN 0.609 nan 8.270 nan 0.000 0.447 7 V N 0.220 120.143 119.914 0.015 0.000 2.453 7 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 7 V C 1.923 178.008 176.094 -0.015 0.000 1.048 7 V CA 2.919 65.212 62.300 -0.011 0.000 1.049 7 V CB -0.026 31.790 31.823 -0.010 0.000 0.672 7 V HN 0.737 nan 8.190 nan 0.000 0.457 8 T N -4.169 110.384 114.554 -0.003 0.000 3.003 8 T HA 0.343 4.693 4.350 -0.000 0.000 0.261 8 T C 1.535 176.234 174.700 -0.001 0.000 1.003 8 T CA 1.031 63.127 62.100 -0.006 0.000 0.917 8 T CB 0.657 69.522 68.868 -0.004 0.000 1.084 8 T HN 1.434 nan 8.240 nan 0.000 0.522 9 G N 1.896 110.699 108.800 0.004 0.000 2.162 9 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 9 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 9 G C 0.006 174.910 174.900 0.007 0.000 0.976 9 G CA 0.218 45.322 45.100 0.006 0.000 0.655 9 G HN 0.689 nan 8.290 nan 0.000 0.533 10 K N 1.045 121.449 120.400 0.006 0.000 2.402 10 K HA 0.212 4.532 4.320 -0.000 0.000 0.279 10 K C 1.162 177.768 176.600 0.010 0.000 1.082 10 K CA 0.445 56.735 56.287 0.006 0.000 1.080 10 K CB 0.182 32.685 32.500 0.005 0.000 0.899 10 K HN 0.472 nan 8.250 nan 0.000 0.469 11 R N 3.317 123.824 120.500 0.013 0.000 2.700 11 R HA 0.363 4.703 4.340 -0.000 0.000 0.253 11 R C -2.299 174.019 176.300 0.029 0.000 1.091 11 R CA -1.967 54.144 56.100 0.018 0.000 1.104 11 R CB 0.482 30.792 30.300 0.017 0.000 1.202 11 R HN 0.420 nan 8.270 nan 0.000 0.532 12 P HA 0.056 nan 4.420 nan 0.000 0.286 12 P C -0.207 177.136 177.300 0.072 0.000 1.321 12 P CA -0.216 62.918 63.100 0.057 0.000 0.790 12 P CB 0.869 32.593 31.700 0.040 0.000 0.897 13 V N 2.052 122.028 119.914 0.104 0.000 3.214 13 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 13 V C 0.794 177.001 176.094 0.189 0.000 1.078 13 V CA -0.387 61.978 62.300 0.108 0.000 1.077 13 V CB 0.660 32.521 31.823 0.063 0.000 1.121 13 V HN 0.662 nan 8.190 nan 0.000 0.468 14 T N -1.081 113.569 114.554 0.160 0.000 2.937 14 T HA 0.945 5.295 4.350 -0.000 0.000 0.283 14 T C 0.111 174.973 174.700 0.270 0.000 1.012 14 T CA 0.056 62.266 62.100 0.184 0.000 0.997 14 T CB 1.458 70.382 68.868 0.093 0.000 1.136 14 T HN 1.885 nan 8.240 nan 0.000 0.551 15 G N 0.440 109.399 108.800 0.266 0.000 2.393 15 G HA2 0.460 4.420 3.960 -0.000 0.000 0.264 15 G HA3 0.460 4.420 3.960 -0.000 0.000 0.264 15 G C -2.030 172.984 174.900 0.190 0.000 1.221 15 G CA -0.853 44.432 45.100 0.310 0.000 0.912 15 G HN 0.878 nan 8.290 nan 0.000 0.483 16 N N 0.200 119.022 118.700 0.202 0.000 2.242 16 N HA 0.322 5.062 4.740 -0.000 0.000 0.292 16 N C 0.021 175.586 175.510 0.092 0.000 1.125 16 N CA -0.797 52.312 53.050 0.098 0.000 0.783 16 N CB 2.116 40.645 38.487 0.070 0.000 1.558 16 N HN 0.452 nan 8.380 nan 0.000 0.472 17 N N 0.605 119.322 118.700 0.028 0.000 2.457 17 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 17 N C 0.134 175.668 175.510 0.040 0.000 1.050 17 N CA 0.236 53.297 53.050 0.017 0.000 0.906 17 N CB 0.296 38.774 38.487 -0.015 0.000 0.968 17 N HN 0.495 nan 8.380 nan 0.000 0.445 18 R N 2.269 122.792 120.500 0.038 0.000 2.629 18 R HA -0.177 4.163 4.340 -0.000 0.000 0.225 18 R C 0.161 176.480 176.300 0.031 0.000 0.777 18 R CA 0.270 56.388 56.100 0.030 0.000 0.528 18 R CB -1.185 29.135 30.300 0.034 0.000 1.182 18 R HN 0.278 nan 8.270 nan 0.000 0.520 19 S N -0.209 115.511 115.700 0.034 0.000 2.641 19 S HA -0.048 4.422 4.470 -0.000 0.000 0.251 19 S C 0.704 175.345 174.600 0.067 0.000 1.332 19 S CA -0.141 58.092 58.200 0.056 0.000 0.968 19 S CB 0.423 63.655 63.200 0.054 0.000 0.987 19 S HN 0.623 nan 8.310 nan 0.000 0.587 20 H N 0.224 119.300 119.070 0.010 0.000 2.871 20 H HA 0.342 4.898 4.556 -0.000 0.000 0.377 20 H C 1.424 176.756 175.328 0.008 0.000 1.307 20 H CA 1.583 57.636 56.048 0.009 0.000 1.449 20 H CB -0.159 29.608 29.762 0.008 0.000 1.452 20 H HN 1.317 nan 8.280 nan 0.000 0.619 21 A N 1.417 124.005 122.820 -0.386 0.000 2.979 21 A HA -0.228 4.092 4.320 -0.000 0.000 0.260 21 A C 1.151 178.669 177.584 -0.110 0.000 1.282 21 A CA 0.854 52.801 52.037 -0.150 0.000 0.971 21 A CB -2.472 16.549 19.000 0.035 0.000 1.124 21 A HN 0.956 nan 8.150 nan 0.000 0.826 22 L N -2.033 119.111 121.223 -0.133 0.000 3.660 22 L HA -0.237 4.103 4.340 -0.000 0.000 0.440 22 L C 0.061 176.913 176.870 -0.030 0.000 1.262 22 L CA 0.688 55.486 54.840 -0.071 0.000 0.837 22 L CB -1.961 40.055 42.059 -0.071 0.000 1.689 22 L HN 0.699 nan 8.230 nan 0.000 0.890 23 N N 1.471 120.163 118.700 -0.013 0.000 2.422 23 N HA 0.507 5.247 4.740 -0.000 0.000 0.264 23 N C 0.445 175.959 175.510 0.006 0.000 1.063 23 N CA 0.423 53.474 53.050 0.001 0.000 0.959 23 N CB 1.539 40.033 38.487 0.011 0.000 1.087 23 N HN 0.376 nan 8.380 nan 0.000 0.483 24 A N 2.282 125.105 122.820 0.006 0.000 2.409 24 A HA 0.424 4.744 4.320 -0.000 0.000 0.267 24 A C -0.008 177.582 177.584 0.010 0.000 1.127 24 A CA -0.084 51.960 52.037 0.011 0.000 0.795 24 A CB -0.002 19.004 19.000 0.010 0.000 1.061 24 A HN 0.538 nan 8.150 nan 0.000 0.502 25 T N 3.946 118.507 114.554 0.012 0.000 3.038 25 T HA 0.242 4.592 4.350 -0.000 0.000 0.344 25 T C -0.452 174.248 174.700 -0.000 0.000 1.054 25 T CA -0.896 61.206 62.100 0.002 0.000 1.092 25 T CB 0.675 69.541 68.868 -0.004 0.000 1.031 25 T HN 0.592 nan 8.240 nan 0.000 0.482 26 K N 3.212 123.613 120.400 0.002 0.000 2.524 26 K HA 0.194 4.513 4.320 -0.000 0.000 0.279 26 K C 0.789 177.376 176.600 -0.022 0.000 0.993 26 K CA 0.351 56.640 56.287 0.004 0.000 1.030 26 K CB 0.921 33.424 32.500 0.006 0.000 0.891 26 K HN 0.884 nan 8.250 nan 0.000 0.488 27 R N 1.057 121.538 120.500 -0.032 0.000 3.519 27 R HA 0.493 4.833 4.340 -0.000 0.000 0.158 27 R C -0.754 175.493 176.300 -0.088 0.000 0.806 27 R CA -0.960 55.082 56.100 -0.097 0.000 0.586 27 R CB 0.954 31.132 30.300 -0.202 0.000 1.172 27 R HN 0.625 nan 8.270 nan 0.000 0.358 28 R N -0.175 120.197 120.500 -0.214 0.000 2.833 28 R HA 0.277 4.617 4.340 -0.000 0.000 0.259 28 R C -1.950 174.187 176.300 -0.272 0.000 1.047 28 R CA -0.785 55.257 56.100 -0.097 0.000 0.916 28 R CB 0.666 30.951 30.300 -0.025 0.000 1.259 28 R HN 0.363 nan 8.270 nan 0.000 0.482 29 F N 3.968 123.916 119.950 -0.003 0.000 2.359 29 F HA 0.349 4.876 4.527 -0.000 0.000 0.370 29 F C 0.494 176.290 175.800 -0.008 0.000 1.077 29 F CA -0.886 57.111 58.000 -0.005 0.000 1.136 29 F CB 1.384 40.382 39.000 -0.003 0.000 1.387 29 F HN 0.385 nan 8.300 nan 0.000 0.468 30 L N 1.617 122.899 121.223 0.098 0.000 2.371 30 L HA 0.723 5.063 4.340 -0.000 0.000 0.272 30 L C -2.312 174.588 176.870 0.049 0.000 1.124 30 L CA -1.906 52.968 54.840 0.057 0.000 0.816 30 L CB 0.002 42.069 42.059 0.014 0.000 1.129 30 L HN 0.205 nan 8.230 nan 0.000 0.448 31 P HA 0.028 nan 4.420 nan 0.000 0.282 31 P C 0.073 177.354 177.300 -0.032 0.000 1.273 31 P CA -0.332 62.772 63.100 0.005 0.000 0.809 31 P CB 0.388 32.086 31.700 -0.004 0.000 1.246 32 N N -1.186 117.475 118.700 -0.064 0.000 2.324 32 N HA 0.024 4.764 4.740 -0.000 0.000 0.192 32 N C -0.139 175.177 175.510 -0.322 0.000 1.046 32 N CA 0.474 53.432 53.050 -0.152 0.000 0.898 32 N CB -0.446 37.984 38.487 -0.095 0.000 1.079 32 N HN 0.226 nan 8.380 nan 0.000 0.456 33 L N 0.218 121.295 121.223 -0.244 0.000 0.815 33 L HA -0.241 4.099 4.340 -0.000 0.000 0.360 33 L C 0.127 176.713 176.870 -0.474 0.000 1.005 33 L CA 0.890 55.599 54.840 -0.217 0.000 1.215 33 L CB -0.880 41.111 42.059 -0.113 0.000 0.037 33 L HN 0.526 nan 8.230 nan 0.000 0.170 34 H N -0.836 118.256 119.070 0.037 0.000 3.582 34 H HA 0.115 4.671 4.556 -0.000 0.000 0.251 34 H C 0.278 175.618 175.328 0.021 0.000 1.095 34 H CA 0.584 56.648 56.048 0.026 0.000 1.157 34 H CB 0.360 30.139 29.762 0.028 0.000 1.485 34 H HN 0.977 nan 8.280 nan 0.000 0.840 35 S N 0.878 116.658 115.700 0.132 0.000 3.394 35 S HA -0.238 4.232 4.470 -0.000 0.000 0.490 35 S C -0.380 174.244 174.600 0.041 0.000 0.702 35 S CA 0.732 58.983 58.200 0.084 0.000 1.358 35 S CB -1.986 61.241 63.200 0.046 0.000 1.128 35 S HN 0.682 nan 8.310 nan 0.000 0.775 36 H N 2.780 121.785 119.070 -0.107 0.000 2.502 36 H HA 0.642 5.198 4.556 -0.000 0.000 0.338 36 H C 0.539 175.610 175.328 -0.428 0.000 1.155 36 H CA -1.013 54.830 56.048 -0.343 0.000 1.237 36 H CB 0.862 30.243 29.762 -0.635 0.000 1.534 36 H HN 0.585 nan 8.280 nan 0.000 0.523 37 R N 4.455 124.288 120.500 -1.111 0.000 2.308 37 R HA 0.102 4.442 4.340 -0.000 0.000 0.325 37 R C -1.193 174.744 176.300 -0.605 0.000 1.161 37 R CA -0.194 55.430 56.100 -0.793 0.000 1.022 37 R CB -0.781 29.028 30.300 -0.818 0.000 1.091 37 R HN 0.414 nan 8.270 nan 0.000 0.497 38 F N 2.382 122.338 119.950 0.011 0.000 2.394 38 F HA 0.186 4.713 4.527 -0.000 0.000 0.340 38 F C 0.773 176.902 175.800 0.549 0.000 1.105 38 F CA -0.707 57.472 58.000 0.300 0.000 1.124 38 F CB 0.895 40.036 39.000 0.236 0.000 1.145 38 F HN 0.391 nan 8.300 nan 0.000 0.505 39 W N 6.475 128.194 121.300 0.698 0.000 2.365 39 W HA 0.341 5.001 4.660 -0.000 0.000 0.371 39 W C 0.717 177.419 176.519 0.306 0.000 1.006 39 W CA -0.822 56.862 57.345 0.565 0.000 1.528 39 W CB 0.930 30.576 29.460 0.312 0.000 1.497 39 W HN 0.550 nan 8.180 nan 0.000 0.367 40 V N 2.320 122.198 119.914 -0.060 0.000 2.636 40 V HA -0.316 3.804 4.120 -0.000 0.000 0.258 40 V C 1.929 177.640 176.094 -0.638 0.000 1.092 40 V CA 2.235 64.379 62.300 -0.259 0.000 1.110 40 V CB -0.572 31.174 31.823 -0.129 0.000 0.685 40 V HN 0.772 nan 8.190 nan 0.000 0.481 41 E N 1.413 120.660 120.200 -1.589 0.000 4.100 41 E HA -0.475 3.875 4.350 -0.000 0.000 0.204 41 E C 1.863 178.074 176.600 -0.648 0.000 1.271 41 E CA 3.552 59.062 56.400 -1.483 0.000 2.192 41 E CB -1.916 27.397 29.700 -0.645 0.000 1.879 41 E HN 0.993 nan 8.360 nan 0.000 0.291 42 S N 0.780 116.265 115.700 -0.357 0.000 2.359 42 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 42 S C 1.997 176.485 174.600 -0.186 0.000 1.038 42 S CA 2.255 60.339 58.200 -0.193 0.000 1.051 42 S CB -0.573 62.552 63.200 -0.124 0.000 0.944 42 S HN 0.507 nan 8.310 nan 0.000 0.433 43 E N 0.819 120.903 120.200 -0.194 0.000 2.401 43 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 43 E C 0.740 177.240 176.600 -0.167 0.000 1.023 43 E CA 0.731 57.056 56.400 -0.126 0.000 0.859 43 E CB -0.060 29.606 29.700 -0.056 0.000 0.780 43 E HN 0.354 nan 8.360 nan 0.000 0.523 44 K N -0.776 119.423 120.400 -0.335 0.000 3.577 44 K HA -0.289 4.031 4.320 -0.000 0.000 0.300 44 K C 0.745 177.209 176.600 -0.226 0.000 1.235 44 K CA 1.551 57.639 56.287 -0.332 0.000 1.028 44 K CB -1.111 31.338 32.500 -0.086 0.000 1.306 44 K HN 0.225 nan 8.250 nan 0.000 0.432 45 R N -1.361 119.060 120.500 -0.132 0.000 0.595 45 R HA 0.303 4.643 4.340 -0.000 0.000 0.044 45 R C 0.814 177.272 176.300 0.264 0.000 0.435 45 R CA 1.553 57.698 56.100 0.075 0.000 2.175 45 R CB -0.073 30.282 30.300 0.093 0.000 0.479 45 R HN 0.242 nan 8.270 nan 0.000 0.808 46 F N 0.226 120.260 119.950 0.140 0.000 2.587 46 F HA 0.055 4.582 4.527 -0.000 0.000 0.321 46 F C -0.553 175.372 175.800 0.208 0.000 1.096 46 F CA -0.754 57.406 58.000 0.266 0.000 0.887 46 F CB 0.232 39.433 39.000 0.334 0.000 1.735 46 F HN 0.237 nan 8.300 nan 0.000 0.458 47 V N 0.983 121.099 119.914 0.337 0.000 2.975 47 V HA 0.159 4.279 4.120 -0.000 0.000 0.300 47 V C 0.043 176.261 176.094 0.206 0.000 1.186 47 V CA 1.485 63.943 62.300 0.263 0.000 1.311 47 V CB 1.184 33.242 31.823 0.392 0.000 0.917 47 V HN 0.434 nan 8.190 nan 0.000 0.512 48 T N 6.429 121.063 114.554 0.133 0.000 2.985 48 T HA 0.663 5.013 4.350 -0.000 0.000 0.315 48 T C -0.876 173.895 174.700 0.118 0.000 1.001 48 T CA -0.725 61.418 62.100 0.072 0.000 1.016 48 T CB 0.293 69.104 68.868 -0.096 0.000 0.993 48 T HN 0.962 nan 8.240 nan 0.000 0.454 49 L N 2.563 123.903 121.223 0.195 0.000 2.332 49 L HA 0.708 5.048 4.340 -0.000 0.000 0.269 49 L C 0.677 177.635 176.870 0.146 0.000 1.016 49 L CA -1.262 53.678 54.840 0.167 0.000 0.809 49 L CB 0.407 42.571 42.059 0.176 0.000 1.280 49 L HN 0.494 nan 8.230 nan 0.000 0.447 50 R N 0.562 121.127 120.500 0.107 0.000 2.893 50 R HA 0.441 4.781 4.340 -0.000 0.000 0.243 50 R C -1.046 175.314 176.300 0.100 0.000 1.481 50 R CA -0.176 55.977 56.100 0.087 0.000 1.250 50 R CB -0.443 29.890 30.300 0.055 0.000 1.213 50 R HN 0.573 nan 8.270 nan 0.000 0.609 51 V N 2.069 122.073 119.914 0.151 0.000 2.834 51 V HA 0.200 4.320 4.120 -0.000 0.000 0.301 51 V C 0.485 176.638 176.094 0.098 0.000 1.066 51 V CA -0.495 61.901 62.300 0.160 0.000 1.052 51 V CB 1.637 33.641 31.823 0.302 0.000 1.021 51 V HN 0.743 nan 8.190 nan 0.000 0.480 52 S N 2.584 118.324 115.700 0.066 0.000 2.549 52 S HA 0.797 5.267 4.470 -0.000 0.000 0.297 52 S C 0.031 174.658 174.600 0.044 0.000 1.115 52 S CA -0.265 57.948 58.200 0.021 0.000 1.059 52 S CB 1.565 64.768 63.200 0.004 0.000 1.046 52 S HN 1.415 nan 8.310 nan 0.000 0.506 53 A N 2.574 125.414 122.820 0.033 0.000 2.583 53 A HA 0.286 4.606 4.320 -0.000 0.000 0.231 53 A C 1.433 179.041 177.584 0.041 0.000 1.065 53 A CA 0.695 52.768 52.037 0.060 0.000 0.760 53 A CB -0.401 18.636 19.000 0.062 0.000 1.001 53 A HN 1.326 nan 8.150 nan 0.000 0.509 54 K N -0.037 120.388 120.400 0.041 0.000 6.035 54 K HA -0.265 4.055 4.320 -0.000 0.000 0.451 54 K C 1.414 178.029 176.600 0.025 0.000 0.399 54 K CA 2.744 59.047 56.287 0.027 0.000 1.899 54 K CB -1.944 30.568 32.500 0.019 0.000 0.814 54 K HN 1.466 nan 8.250 nan 0.000 0.694 55 G N 0.897 109.714 108.800 0.028 0.000 2.501 55 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 55 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 55 G C 1.639 176.558 174.900 0.030 0.000 1.114 55 G CA 1.173 46.286 45.100 0.022 0.000 0.757 55 G HN 0.441 nan 8.290 nan 0.000 0.559 56 M N -0.569 119.068 119.600 0.061 0.000 2.193 56 M HA 0.056 4.536 4.480 -0.000 0.000 0.265 56 M C 2.745 179.069 176.300 0.040 0.000 1.071 56 M CA 0.803 56.160 55.300 0.094 0.000 1.140 56 M CB -0.098 32.579 32.600 0.128 0.000 1.369 56 M HN 0.113 nan 8.290 nan 0.000 0.423 57 R N -0.288 120.229 120.500 0.028 0.000 2.170 57 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 57 R C 1.930 178.227 176.300 -0.006 0.000 1.145 57 R CA 1.200 57.307 56.100 0.013 0.000 0.984 57 R CB -0.733 29.574 30.300 0.011 0.000 0.869 57 R HN 0.268 nan 8.270 nan 0.000 0.455 58 V N 1.081 120.986 119.914 -0.016 0.000 2.270 58 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 58 V C 2.249 178.303 176.094 -0.066 0.000 1.043 58 V CA 1.573 63.851 62.300 -0.037 0.000 1.014 58 V CB -0.469 31.330 31.823 -0.040 0.000 0.645 58 V HN 0.190 nan 8.190 nan 0.000 0.447 59 I N 1.075 121.584 120.570 -0.102 0.000 2.151 59 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 59 I C 2.097 178.144 176.117 -0.116 0.000 1.080 59 I CA 1.839 63.027 61.300 -0.186 0.000 1.339 59 I CB -1.658 36.115 38.000 -0.378 0.000 1.039 59 I HN 0.342 nan 8.210 nan 0.000 0.409 60 D N 0.533 120.902 120.400 -0.052 0.000 2.378 60 D HA -0.149 4.491 4.640 -0.000 0.000 0.222 60 D C 2.081 178.372 176.300 -0.016 0.000 0.980 60 D CA 0.895 54.889 54.000 -0.011 0.000 0.907 60 D CB 0.048 40.860 40.800 0.021 0.000 0.899 60 D HN 0.524 nan 8.370 nan 0.000 0.527 61 K N 0.254 120.636 120.400 -0.030 0.000 2.312 61 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 61 K C 1.769 178.348 176.600 -0.034 0.000 1.121 61 K CA -0.057 56.215 56.287 -0.025 0.000 0.923 61 K CB 0.505 32.993 32.500 -0.021 0.000 1.162 61 K HN -0.220 nan 8.250 nan 0.000 0.478 62 K N -0.386 119.984 120.400 -0.049 0.000 2.031 62 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 62 K C -0.176 176.386 176.600 -0.065 0.000 1.049 62 K CA 1.046 57.300 56.287 -0.055 0.000 0.939 62 K CB 0.335 32.797 32.500 -0.063 0.000 0.717 62 K HN 0.377 nan 8.250 nan 0.000 0.438 63 G N -0.051 108.695 108.800 -0.089 0.000 2.873 63 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.507 63 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.507 63 G C 0.021 174.830 174.900 -0.151 0.000 1.440 63 G CA -0.841 44.200 45.100 -0.098 0.000 1.016 63 G HN 0.007 nan 8.290 nan 0.000 0.615 64 I N 1.042 121.501 120.570 -0.186 0.000 2.236 64 I HA -0.186 3.984 4.170 -0.000 0.000 0.249 64 I C 2.217 178.201 176.117 -0.223 0.000 1.102 64 I CA 2.113 63.252 61.300 -0.268 0.000 1.365 64 I CB -0.109 37.752 38.000 -0.231 0.000 1.051 64 I HN 0.581 nan 8.210 nan 0.000 0.420 65 D N 0.030 120.338 120.400 -0.153 0.000 2.194 65 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 65 D C 2.204 178.435 176.300 -0.115 0.000 0.964 65 D CA 1.820 55.746 54.000 -0.123 0.000 0.846 65 D CB -0.281 40.468 40.800 -0.085 0.000 0.962 65 D HN 0.412 nan 8.370 nan 0.000 0.490 66 T N 0.725 115.214 114.554 -0.108 0.000 2.904 66 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 66 T C 2.374 177.007 174.700 -0.112 0.000 1.059 66 T CA 0.426 62.472 62.100 -0.090 0.000 1.137 66 T CB -0.278 68.545 68.868 -0.075 0.000 0.879 66 T HN -0.036 nan 8.240 nan 0.000 0.467 67 V N 1.873 121.693 119.914 -0.157 0.000 2.244 67 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 67 V C 2.526 178.485 176.094 -0.225 0.000 1.042 67 V CA 1.412 63.600 62.300 -0.186 0.000 1.006 67 V CB -0.756 30.919 31.823 -0.247 0.000 0.641 67 V HN 0.419 nan 8.190 nan 0.000 0.446 68 L N 0.236 121.268 121.223 -0.318 0.000 2.353 68 L HA -0.126 4.213 4.340 -0.000 0.000 0.220 68 L C 2.655 179.412 176.870 -0.188 0.000 1.133 68 L CA 1.013 55.569 54.840 -0.473 0.000 0.798 68 L CB -0.884 40.786 42.059 -0.648 0.000 0.922 68 L HN 0.373 nan 8.230 nan 0.000 0.445 69 A N 0.328 123.078 122.820 -0.117 0.000 1.865 69 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 69 A C 1.640 179.206 177.584 -0.029 0.000 1.191 69 A CA 1.258 53.267 52.037 -0.046 0.000 0.623 69 A CB -0.302 18.669 19.000 -0.049 0.000 0.826 69 A HN 0.447 nan 8.150 nan 0.000 0.444 70 E N -1.449 118.719 120.200 -0.054 0.000 4.505 70 E HA 0.270 4.620 4.350 -0.000 0.000 0.553 70 E C 1.105 177.690 176.600 -0.026 0.000 1.022 70 E CA -0.075 56.305 56.400 -0.034 0.000 3.619 70 E CB -0.057 29.616 29.700 -0.046 0.000 2.034 70 E HN 0.186 nan 8.360 nan 0.000 0.479 71 L N 0.521 121.732 121.223 -0.021 0.000 3.601 71 L HA -0.464 3.876 4.340 -0.000 0.000 0.053 71 L C 2.171 179.093 176.870 0.087 0.000 4.292 71 L CA 3.040 57.887 54.840 0.012 0.000 0.729 71 L CB -1.536 40.482 42.059 -0.070 0.000 3.467 71 L HN 0.870 nan 8.230 nan 0.000 0.777 72 R N 0.463 121.064 120.500 0.169 0.000 2.159 72 R HA -0.044 4.296 4.340 -0.000 0.000 0.237 72 R C 1.999 178.354 176.300 0.092 0.000 1.131 72 R CA 2.248 58.465 56.100 0.195 0.000 0.982 72 R CB -0.534 29.947 30.300 0.301 0.000 0.868 72 R HN 0.583 nan 8.270 nan 0.000 0.453 73 A N 2.575 125.432 122.820 0.062 0.000 1.883 73 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 73 A C 2.233 179.833 177.584 0.028 0.000 1.186 73 A CA 1.643 53.700 52.037 0.033 0.000 0.624 73 A CB -0.600 18.409 19.000 0.015 0.000 0.822 73 A HN 0.634 nan 8.150 nan 0.000 0.444 74 R N -0.880 119.637 120.500 0.029 0.000 2.313 74 R HA 0.269 4.609 4.340 -0.000 0.000 0.199 74 R C 1.053 177.370 176.300 0.030 0.000 0.958 74 R CA 0.897 57.011 56.100 0.023 0.000 1.047 74 R CB -0.627 29.685 30.300 0.019 0.000 0.955 74 R HN 0.910 nan 8.270 nan 0.000 0.481 75 G N 1.190 110.015 108.800 0.042 0.000 2.160 75 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 75 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 75 G C -0.177 174.751 174.900 0.048 0.000 1.022 75 G CA 0.380 45.503 45.100 0.039 0.000 0.741 75 G HN 0.600 nan 8.290 nan 0.000 0.508 76 E N 0.588 120.830 120.200 0.071 0.000 2.376 76 E HA 0.570 4.920 4.350 -0.000 0.000 0.254 76 E C 1.653 178.316 176.600 0.104 0.000 1.213 76 E CA 0.051 56.499 56.400 0.080 0.000 0.945 76 E CB 0.431 30.180 29.700 0.083 0.000 1.057 76 E HN 0.550 nan 8.360 nan 0.000 0.479 77 K N 0.690 121.150 120.400 0.100 0.000 3.017 77 K HA -0.028 4.292 4.320 -0.000 0.000 0.359 77 K C -0.117 176.587 176.600 0.173 0.000 1.033 77 K CA 0.223 56.565 56.287 0.092 0.000 1.190 77 K CB -0.421 32.128 32.500 0.081 0.000 1.083 77 K HN 0.669 nan 8.250 nan 0.000 0.470 78 Y N 0.000 120.315 120.300 0.026 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.119 58.100 0.032 0.000 0.000 78 Y CB 0.000 38.478 38.460 0.031 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000