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 2i2t_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.049 176.300 -0.418 0.000 1.140 1 M CA 0.000 55.011 55.300 -0.482 0.000 0.988 1 M CB 0.000 32.395 32.600 -0.342 0.000 1.302 2 F N 0.824 120.728 119.950 -0.078 0.000 2.561 2 F HA -0.106 4.421 4.527 -0.000 0.000 0.427 2 F C -0.017 175.694 175.800 -0.147 0.000 1.139 2 F CA 0.918 58.835 58.000 -0.138 0.000 1.360 2 F CB -2.254 36.604 39.000 -0.237 0.000 1.972 2 F HN 0.610 nan 8.300 nan 0.000 0.767 3 T N -0.525 114.040 114.554 0.019 0.000 3.155 3 T HA 0.715 5.065 4.350 -0.000 0.000 0.384 3 T C 0.175 174.878 174.700 0.005 0.000 1.351 3 T CA -0.566 61.524 62.100 -0.017 0.000 1.198 3 T CB 0.666 69.515 68.868 -0.031 0.000 1.106 3 T HN 0.341 nan 8.240 nan 0.000 0.564 4 I N 4.233 124.798 120.570 -0.008 0.000 2.556 4 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 4 I C 0.381 176.509 176.117 0.017 0.000 1.114 4 I CA -0.524 60.798 61.300 0.038 0.000 1.418 4 I CB 0.499 38.517 38.000 0.031 0.000 1.394 4 I HN 0.664 nan 8.210 nan 0.000 0.552 5 N N 7.314 126.040 118.700 0.044 0.000 2.420 5 N HA 0.609 5.348 4.740 -0.000 0.000 0.249 5 N C -0.864 174.658 175.510 0.020 0.000 1.033 5 N CA -0.435 52.630 53.050 0.025 0.000 0.944 5 N CB 1.910 40.414 38.487 0.029 0.000 1.113 5 N HN 0.646 nan 8.380 nan 0.000 0.502 6 A N 1.777 124.599 122.820 0.005 0.000 2.533 6 A HA 0.813 5.133 4.320 -0.000 0.000 0.293 6 A C -1.227 176.355 177.584 -0.004 0.000 1.228 6 A CA -0.764 51.270 52.037 -0.006 0.000 0.689 6 A CB 1.596 20.596 19.000 -0.000 0.000 1.303 6 A HN 0.813 nan 8.150 nan 0.000 0.444 7 E N -0.976 119.221 120.200 -0.006 0.000 2.437 7 E HA 0.567 4.917 4.350 -0.000 0.000 0.280 7 E C -1.323 175.279 176.600 0.005 0.000 1.044 7 E CA -1.056 55.344 56.400 0.000 0.000 0.826 7 E CB 1.113 30.813 29.700 0.000 0.000 1.358 7 E HN 0.504 nan 8.360 nan 0.000 0.459 8 V N 1.348 121.268 119.914 0.010 0.000 2.872 8 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 8 V C 0.456 176.557 176.094 0.012 0.000 1.072 8 V CA 0.028 62.337 62.300 0.015 0.000 1.148 8 V CB 0.159 31.991 31.823 0.015 0.000 0.954 8 V HN 0.531 nan 8.190 nan 0.000 0.490 9 R N 3.263 123.773 120.500 0.017 0.000 2.221 9 R HA 0.220 4.560 4.340 -0.000 0.000 0.327 9 R C 1.012 177.322 176.300 0.016 0.000 1.033 9 R CA -0.404 55.705 56.100 0.016 0.000 0.887 9 R CB 1.043 31.356 30.300 0.022 0.000 1.057 9 R HN 0.703 nan 8.270 nan 0.000 0.455 10 K N 2.189 122.597 120.400 0.013 0.000 2.116 10 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 10 K C -0.205 176.402 176.600 0.012 0.000 1.052 10 K CA 1.217 57.511 56.287 0.012 0.000 0.952 10 K CB 0.466 32.972 32.500 0.010 0.000 0.729 10 K HN 0.529 nan 8.250 nan 0.000 0.446 11 E N 0.312 120.519 120.200 0.012 0.000 2.244 11 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 11 E C -1.088 175.520 176.600 0.014 0.000 0.914 11 E CA -0.849 55.558 56.400 0.012 0.000 0.794 11 E CB 1.908 31.615 29.700 0.011 0.000 1.210 11 E HN 0.170 nan 8.360 nan 0.000 0.414 12 Q N 0.297 120.104 119.800 0.011 0.000 2.553 12 Q HA 0.754 5.094 4.340 -0.000 0.000 0.293 12 Q C -0.389 175.613 176.000 0.004 0.000 1.038 12 Q CA -0.559 55.250 55.803 0.010 0.000 0.777 12 Q CB 1.797 30.542 28.738 0.011 0.000 1.487 12 Q HN 0.708 nan 8.270 nan 0.000 0.426 13 G N 0.538 109.337 108.800 -0.002 0.000 2.570 13 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 13 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 13 G C -0.059 174.836 174.900 -0.008 0.000 1.257 13 G CA -0.214 44.881 45.100 -0.009 0.000 0.846 13 G HN 0.858 nan 8.290 nan 0.000 0.627 14 K N -0.139 120.253 120.400 -0.014 0.000 2.052 14 K HA -0.196 4.124 4.320 -0.000 0.000 0.215 14 K C 2.618 179.215 176.600 -0.004 0.000 1.053 14 K CA 3.165 59.445 56.287 -0.013 0.000 0.934 14 K CB -0.869 31.622 32.500 -0.015 0.000 0.717 14 K HN 1.016 nan 8.250 nan 0.000 0.450 15 G N 0.198 108.997 108.800 -0.002 0.000 2.511 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 15 G C 1.619 176.523 174.900 0.007 0.000 1.218 15 G CA 1.404 46.505 45.100 0.002 0.000 0.788 15 G HN 0.515 nan 8.290 nan 0.000 0.560 16 A N 0.628 123.453 122.820 0.008 0.000 1.892 16 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 16 A C 2.721 180.316 177.584 0.019 0.000 1.188 16 A CA 2.555 54.599 52.037 0.013 0.000 0.631 16 A CB -0.865 18.143 19.000 0.012 0.000 0.822 16 A HN 0.363 nan 8.150 nan 0.000 0.447 17 S N -0.393 115.319 115.700 0.019 0.000 2.368 17 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 17 S C 2.054 176.675 174.600 0.034 0.000 1.044 17 S CA 1.748 59.966 58.200 0.031 0.000 1.062 17 S CB -0.401 62.811 63.200 0.021 0.000 0.931 17 S HN 0.625 nan 8.310 nan 0.000 0.440 18 R N 0.712 121.225 120.500 0.021 0.000 2.091 18 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 18 R C 2.686 178.999 176.300 0.022 0.000 1.136 18 R CA 1.323 57.435 56.100 0.020 0.000 0.959 18 R CB -0.231 30.076 30.300 0.012 0.000 0.856 18 R HN 0.347 nan 8.270 nan 0.000 0.437 19 R N 0.435 120.948 120.500 0.020 0.000 2.081 19 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 19 R C 2.370 178.685 176.300 0.026 0.000 1.131 19 R CA 1.342 57.454 56.100 0.020 0.000 0.960 19 R CB -0.422 29.888 30.300 0.017 0.000 0.856 19 R HN 0.231 nan 8.270 nan 0.000 0.436 20 L N 0.221 121.463 121.223 0.033 0.000 1.994 20 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 20 L C 2.495 179.398 176.870 0.055 0.000 1.071 20 L CA 1.552 56.417 54.840 0.043 0.000 0.745 20 L CB -0.643 41.444 42.059 0.048 0.000 0.892 20 L HN 0.184 nan 8.230 nan 0.000 0.431 21 R N 0.323 120.859 120.500 0.060 0.000 2.200 21 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 21 R C 2.306 178.613 176.300 0.011 0.000 1.127 21 R CA 1.101 57.229 56.100 0.046 0.000 0.989 21 R CB -0.485 29.837 30.300 0.036 0.000 0.869 21 R HN 0.389 nan 8.270 nan 0.000 0.459 22 A N 1.025 123.855 122.820 0.017 0.000 2.070 22 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 22 A C 1.666 179.257 177.584 0.013 0.000 1.159 22 A CA 1.480 53.522 52.037 0.009 0.000 0.656 22 A CB 0.008 19.016 19.000 0.013 0.000 0.800 22 A HN 0.316 nan 8.150 nan 0.000 0.453 23 A N -1.229 121.607 122.820 0.026 0.000 2.911 23 A HA 0.510 4.830 4.320 -0.000 0.000 0.304 23 A C 0.617 178.235 177.584 0.057 0.000 1.144 23 A CA 0.270 52.328 52.037 0.035 0.000 0.988 23 A CB -0.339 18.681 19.000 0.034 0.000 1.141 23 A HN 0.396 nan 8.150 nan 0.000 0.552 24 N N 0.083 118.815 118.700 0.054 0.000 1.961 24 N HA -0.228 4.512 4.740 -0.000 0.000 0.215 24 N C -0.080 175.548 175.510 0.196 0.000 0.579 24 N CA 2.292 55.406 53.050 0.106 0.000 4.210 24 N CB -1.343 37.232 38.487 0.147 0.000 0.734 24 N HN 0.683 nan 8.380 nan 0.000 0.239 25 K N 1.527 122.026 120.400 0.165 0.000 2.504 25 K HA 0.072 4.392 4.320 -0.000 0.000 0.278 25 K C -0.179 176.538 176.600 0.195 0.000 1.025 25 K CA 0.703 57.084 56.287 0.157 0.000 1.093 25 K CB -0.496 32.042 32.500 0.063 0.000 0.873 25 K HN 0.445 nan 8.250 nan 0.000 0.483 26 F N 2.410 122.414 119.950 0.091 0.000 2.495 26 F HA 0.529 5.056 4.527 -0.000 0.000 0.327 26 F C -2.511 173.346 175.800 0.096 0.000 1.103 26 F CA -3.348 54.701 58.000 0.081 0.000 0.949 26 F CB 1.119 40.176 39.000 0.095 0.000 1.142 26 F HN 0.338 nan 8.300 nan 0.000 0.457 27 P HA 0.468 nan 4.420 nan 0.000 0.273 27 P C -1.041 176.327 177.300 0.113 0.000 1.250 27 P CA -0.056 63.080 63.100 0.059 0.000 0.793 27 P CB 1.539 33.320 31.700 0.135 0.000 1.011 28 A N 0.614 123.488 122.820 0.091 0.000 2.550 28 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 28 A C -1.291 176.353 177.584 0.099 0.000 1.001 28 A CA -0.507 51.531 52.037 0.000 0.000 0.660 28 A CB 0.257 19.135 19.000 -0.203 0.000 1.308 28 A HN 0.576 nan 8.150 nan 0.000 0.426 29 I N -1.331 119.325 120.570 0.144 0.000 2.769 29 I HA 0.869 5.039 4.170 -0.000 0.000 0.298 29 I C -1.033 175.251 176.117 0.278 0.000 1.128 29 I CA -0.828 60.598 61.300 0.210 0.000 1.031 29 I CB 1.906 40.041 38.000 0.225 0.000 1.235 29 I HN 0.550 nan 8.210 nan 0.000 0.423 30 I N 4.909 125.640 120.570 0.268 0.000 2.493 30 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 30 I C -1.024 175.245 176.117 0.253 0.000 0.998 30 I CA -0.793 60.643 61.300 0.227 0.000 1.137 30 I CB 1.690 39.783 38.000 0.155 0.000 1.310 30 I HN 0.788 nan 8.210 nan 0.000 0.445 31 Y N 2.893 123.251 120.300 0.096 0.000 2.625 31 Y HA 0.918 5.468 4.550 -0.000 0.000 0.338 31 Y C -0.272 175.661 175.900 0.056 0.000 1.123 31 Y CA -1.081 57.058 58.100 0.065 0.000 1.046 31 Y CB 1.587 40.082 38.460 0.059 0.000 1.299 31 Y HN 0.852 nan 8.280 nan 0.000 0.464 32 G N -0.425 108.473 108.800 0.163 0.000 2.357 32 G HA2 0.506 4.466 3.960 -0.000 0.000 0.643 32 G HA3 0.506 4.466 3.960 -0.000 0.000 0.643 32 G C -0.032 174.898 174.900 0.050 0.000 1.358 32 G CA 0.170 45.315 45.100 0.076 0.000 0.986 32 G HN 2.540 nan 8.290 nan 0.000 0.620 33 G N 0.101 108.923 108.800 0.037 0.000 2.588 33 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.273 33 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.273 33 G C 0.709 175.628 174.900 0.033 0.000 1.211 33 G CA 1.272 46.387 45.100 0.025 0.000 0.958 33 G HN 1.633 nan 8.290 nan 0.000 0.543 34 K N 1.275 121.693 120.400 0.030 0.000 2.585 34 K HA 0.244 4.564 4.320 -0.000 0.000 0.210 34 K C -0.152 176.467 176.600 0.031 0.000 1.294 34 K CA 0.533 56.837 56.287 0.029 0.000 1.025 34 K CB 1.056 33.568 32.500 0.020 0.000 1.076 34 K HN 0.718 nan 8.250 nan 0.000 0.613 35 E N 1.107 121.329 120.200 0.036 0.000 2.166 35 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 35 E C -0.558 176.075 176.600 0.055 0.000 0.941 35 E CA -0.967 55.456 56.400 0.038 0.000 0.784 35 E CB 1.680 31.399 29.700 0.030 0.000 1.115 35 E HN 0.043 nan 8.360 nan 0.000 0.399 36 A N 4.392 127.242 122.820 0.050 0.000 2.586 36 A HA 0.129 4.449 4.320 -0.000 0.000 0.231 36 A C -1.944 175.688 177.584 0.081 0.000 1.055 36 A CA -0.732 51.340 52.037 0.059 0.000 0.756 36 A CB -0.712 18.313 19.000 0.042 0.000 0.988 36 A HN 0.528 nan 8.150 nan 0.000 0.509 37 P HA 0.156 nan 4.420 nan 0.000 0.266 37 P C -0.726 176.640 177.300 0.111 0.000 1.186 37 P CA 0.100 63.289 63.100 0.149 0.000 0.767 37 P CB 0.277 32.063 31.700 0.142 0.000 0.820 38 L N 2.770 124.069 121.223 0.125 0.000 2.294 38 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 38 L C -0.435 176.498 176.870 0.105 0.000 1.015 38 L CA -0.740 54.156 54.840 0.094 0.000 0.831 38 L CB 0.600 42.705 42.059 0.077 0.000 1.217 38 L HN 0.362 nan 8.230 nan 0.000 0.420 39 A N 7.358 130.227 122.820 0.081 0.000 2.376 39 A HA 0.558 4.878 4.320 -0.000 0.000 0.298 39 A C -0.034 177.585 177.584 0.059 0.000 1.271 39 A CA -0.426 51.657 52.037 0.078 0.000 0.926 39 A CB -0.645 18.391 19.000 0.060 0.000 1.141 39 A HN 0.704 nan 8.150 nan 0.000 0.539 40 I N -0.105 120.502 120.570 0.062 0.000 3.133 40 I HA 0.808 4.978 4.170 -0.000 0.000 0.311 40 I C -0.492 175.615 176.117 -0.017 0.000 1.072 40 I CA -1.138 60.179 61.300 0.029 0.000 1.015 40 I CB 1.883 39.910 38.000 0.045 0.000 1.233 40 I HN 0.730 nan 8.210 nan 0.000 0.473 41 E N 3.869 124.035 120.200 -0.057 0.000 2.373 41 E HA 0.547 4.897 4.350 -0.000 0.000 0.251 41 E C -1.198 175.293 176.600 -0.183 0.000 0.923 41 E CA -0.779 55.538 56.400 -0.139 0.000 0.798 41 E CB 1.258 30.915 29.700 -0.072 0.000 1.303 41 E HN 0.643 nan 8.360 nan 0.000 0.412 42 L N 0.274 121.274 121.223 -0.370 0.000 2.469 42 L HA 0.497 4.837 4.340 -0.000 0.000 0.253 42 L C 0.462 177.212 176.870 -0.199 0.000 1.143 42 L CA -1.117 53.564 54.840 -0.265 0.000 0.804 42 L CB 0.408 42.335 42.059 -0.220 0.000 1.214 42 L HN 0.532 nan 8.230 nan 0.000 0.476 43 D N -0.955 119.468 120.400 0.038 0.000 2.280 43 D HA 0.035 4.675 4.640 -0.000 0.000 0.243 43 D C 0.632 177.162 176.300 0.382 0.000 1.129 43 D CA -0.150 53.952 54.000 0.170 0.000 0.848 43 D CB 1.081 41.953 40.800 0.121 0.000 1.107 43 D HN 0.668 nan 8.370 nan 0.000 0.471 44 H N 4.410 123.730 119.070 0.416 0.000 2.472 44 H HA -0.198 4.358 4.556 -0.000 0.000 0.295 44 H C 1.069 176.500 175.328 0.171 0.000 1.051 44 H CA 2.371 58.645 56.048 0.377 0.000 1.138 44 H CB -0.015 29.874 29.762 0.212 0.000 1.404 44 H HN 0.500 nan 8.280 nan 0.000 0.603 45 D N -0.197 120.179 120.400 -0.040 0.000 2.345 45 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 45 D C 2.197 178.445 176.300 -0.087 0.000 1.024 45 D CA 1.994 55.924 54.000 -0.117 0.000 0.893 45 D CB -0.260 40.555 40.800 0.025 0.000 0.907 45 D HN 0.268 nan 8.370 nan 0.000 0.452 46 K N 0.260 120.671 120.400 0.019 0.000 1.965 46 K HA -0.092 4.228 4.320 -0.000 0.000 0.214 46 K C 2.156 178.795 176.600 0.064 0.000 1.046 46 K CA 0.976 57.295 56.287 0.053 0.000 0.944 46 K CB -0.568 31.989 32.500 0.096 0.000 0.726 46 K HN -0.057 nan 8.250 nan 0.000 0.441 47 V N 1.290 121.294 119.914 0.150 0.000 2.453 47 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 47 V C 2.314 178.374 176.094 -0.056 0.000 1.068 47 V CA 1.972 64.386 62.300 0.190 0.000 1.070 47 V CB -0.625 31.466 31.823 0.447 0.000 0.664 47 V HN 0.437 nan 8.190 nan 0.000 0.461 48 M N 1.400 120.878 119.600 -0.203 0.000 2.065 48 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 48 M C 1.891 178.068 176.300 -0.206 0.000 1.069 48 M CA 1.900 57.005 55.300 -0.325 0.000 1.110 48 M CB -0.936 31.339 32.600 -0.542 0.000 1.328 48 M HN 0.331 nan 8.290 nan 0.000 0.405 49 N N -0.447 118.176 118.700 -0.128 0.000 2.309 49 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 49 N C 1.706 177.199 175.510 -0.028 0.000 1.018 49 N CA 1.678 54.687 53.050 -0.069 0.000 0.876 49 N CB -0.297 38.169 38.487 -0.036 0.000 0.972 49 N HN 0.517 nan 8.380 nan 0.000 0.434 50 M N 0.708 120.315 119.600 0.013 0.000 2.098 50 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 50 M C 2.188 178.478 176.300 -0.017 0.000 1.072 50 M CA 1.373 56.783 55.300 0.183 0.000 1.133 50 M CB -0.340 32.538 32.600 0.464 0.000 1.344 50 M HN 0.030 nan 8.290 nan 0.000 0.414 51 Q N 1.014 120.498 119.800 -0.526 0.000 2.368 51 Q HA -0.071 4.269 4.340 -0.000 0.000 0.210 51 Q C 1.640 177.377 176.000 -0.437 0.000 0.982 51 Q CA 1.791 57.057 55.803 -0.894 0.000 0.884 51 Q CB -0.814 27.435 28.738 -0.815 0.000 0.933 51 Q HN 0.432 nan 8.270 nan 0.000 0.460 52 A N 0.500 123.191 122.820 -0.215 0.000 1.940 52 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 52 A C 1.214 178.755 177.584 -0.073 0.000 1.176 52 A CA 1.142 53.114 52.037 -0.109 0.000 0.631 52 A CB -0.220 18.744 19.000 -0.061 0.000 0.814 52 A HN 0.148 nan 8.150 nan 0.000 0.446 53 K N -0.181 120.196 120.400 -0.037 0.000 2.183 53 K HA 0.562 4.882 4.320 -0.000 0.000 0.274 53 K C 1.091 177.669 176.600 -0.037 0.000 1.009 53 K CA 0.303 56.605 56.287 0.024 0.000 0.888 53 K CB 1.332 33.913 32.500 0.135 0.000 1.078 53 K HN 0.112 nan 8.250 nan 0.000 0.459 54 A N 4.572 127.386 122.820 -0.010 0.000 1.948 54 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 54 A C 1.526 179.100 177.584 -0.018 0.000 1.177 54 A CA 1.967 54.000 52.037 -0.006 0.000 0.636 54 A CB -0.435 18.603 19.000 0.064 0.000 0.815 54 A HN 0.911 nan 8.150 nan 0.000 0.449 55 E N -1.297 118.931 120.200 0.046 0.000 2.169 55 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 55 E C 1.672 178.076 176.600 -0.327 0.000 1.016 55 E CA 1.471 57.893 56.400 0.038 0.000 0.817 55 E CB -0.499 29.415 29.700 0.357 0.000 0.736 55 E HN 0.740 nan 8.360 nan 0.000 0.462 56 F N 0.782 120.328 119.950 -0.672 0.000 2.065 56 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 56 F C 1.809 177.320 175.800 -0.481 0.000 1.112 56 F CA 1.721 59.144 58.000 -0.962 0.000 1.212 56 F CB -0.205 38.341 39.000 -0.756 0.000 0.975 56 F HN 0.018 nan 8.300 nan 0.000 0.476 57 Y N -1.136 119.226 120.300 0.103 0.000 2.578 57 Y HA -0.019 4.531 4.550 -0.000 0.000 0.297 57 Y C 1.858 177.746 175.900 -0.019 0.000 1.176 57 Y CA -0.093 58.053 58.100 0.078 0.000 1.315 57 Y CB -0.084 38.429 38.460 0.089 0.000 1.031 57 Y HN 0.037 nan 8.280 nan 0.000 0.524 58 S N -1.507 114.208 115.700 0.024 0.000 3.214 58 S HA -0.011 4.459 4.470 -0.000 0.000 0.182 58 S C 0.519 175.080 174.600 -0.065 0.000 0.728 58 S CA -0.527 57.674 58.200 0.001 0.000 0.814 58 S CB 0.134 63.346 63.200 0.021 0.000 0.859 58 S HN 0.190 nan 8.310 nan 0.000 0.647 59 E N 1.999 122.144 120.200 -0.092 0.000 2.461 59 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 59 E C -0.693 175.819 176.600 -0.146 0.000 1.143 59 E CA 0.178 56.538 56.400 -0.067 0.000 0.994 59 E CB 0.436 30.166 29.700 0.051 0.000 0.973 59 E HN 0.059 nan 8.360 nan 0.000 0.457 60 V N 3.857 123.721 119.914 -0.083 0.000 2.614 60 V HA 0.106 4.226 4.120 -0.000 0.000 0.291 60 V C 0.579 176.582 176.094 -0.151 0.000 1.049 60 V CA 0.054 62.284 62.300 -0.117 0.000 1.038 60 V CB 0.522 32.303 31.823 -0.071 0.000 0.980 60 V HN 0.399 nan 8.190 nan 0.000 0.481 61 L N 4.132 125.201 121.223 -0.258 0.000 2.352 61 L HA 0.765 5.105 4.340 -0.000 0.000 0.269 61 L C 0.149 176.867 176.870 -0.254 0.000 1.034 61 L CA -0.479 54.173 54.840 -0.314 0.000 0.806 61 L CB 2.034 43.737 42.059 -0.594 0.000 1.244 61 L HN 0.776 nan 8.230 nan 0.000 0.447 62 T N -0.976 113.452 114.554 -0.210 0.000 3.066 62 T HA 0.546 4.896 4.350 -0.000 0.000 0.318 62 T C -0.687 173.915 174.700 -0.163 0.000 0.979 62 T CA -0.462 61.536 62.100 -0.170 0.000 1.025 62 T CB 0.563 69.373 68.868 -0.096 0.000 1.002 62 T HN 0.170 nan 8.240 nan 0.000 0.453 63 I N 3.446 123.894 120.570 -0.204 0.000 2.291 63 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 63 I C 0.309 176.378 176.117 -0.080 0.000 1.064 63 I CA -0.577 60.636 61.300 -0.146 0.000 1.269 63 I CB 1.161 39.055 38.000 -0.177 0.000 1.418 63 I HN 0.495 nan 8.210 nan 0.000 0.485 64 V N 8.010 127.893 119.914 -0.051 0.000 2.381 64 V HA 0.156 4.276 4.120 -0.000 0.000 0.257 64 V C 0.200 176.282 176.094 -0.021 0.000 1.057 64 V CA -0.340 61.940 62.300 -0.033 0.000 1.013 64 V CB 0.186 31.994 31.823 -0.025 0.000 1.069 64 V HN 0.506 nan 8.190 nan 0.000 0.484 65 V N 2.378 122.281 119.914 -0.019 0.000 2.448 65 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 65 V C 0.754 176.844 176.094 -0.006 0.000 1.025 65 V CA -0.251 62.044 62.300 -0.009 0.000 0.859 65 V CB 1.494 33.315 31.823 -0.003 0.000 0.988 65 V HN 0.907 nan 8.190 nan 0.000 0.431 66 D N 3.006 123.404 120.400 -0.003 0.000 3.006 66 D HA -0.254 4.386 4.640 -0.000 0.000 0.208 66 D C 1.023 177.321 176.300 -0.004 0.000 1.116 66 D CA 2.292 56.291 54.000 -0.002 0.000 0.998 66 D CB -1.232 39.568 40.800 0.001 0.000 1.124 66 D HN 2.559 nan 8.370 nan 0.000 0.413 67 G N 0.616 109.412 108.800 -0.007 0.000 2.141 67 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.195 67 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.195 67 G C 0.027 174.920 174.900 -0.011 0.000 1.012 67 G CA 1.003 46.097 45.100 -0.009 0.000 0.696 67 G HN 0.972 nan 8.290 nan 0.000 0.508 68 K N -0.770 119.622 120.400 -0.013 0.000 2.303 68 K HA 0.834 5.154 4.320 -0.000 0.000 0.233 68 K C -0.104 176.482 176.600 -0.023 0.000 1.046 68 K CA -1.083 55.195 56.287 -0.015 0.000 0.895 68 K CB 1.679 34.173 32.500 -0.011 0.000 1.220 68 K HN 0.022 nan 8.250 nan 0.000 0.470 69 E N 0.683 120.869 120.200 -0.024 0.000 2.280 69 E HA 0.149 4.499 4.350 -0.000 0.000 0.261 69 E C 0.003 176.579 176.600 -0.040 0.000 1.088 69 E CA -0.475 55.905 56.400 -0.033 0.000 0.915 69 E CB 0.929 30.611 29.700 -0.029 0.000 1.141 69 E HN 0.749 nan 8.360 nan 0.000 0.433 70 I N -1.620 118.916 120.570 -0.057 0.000 3.351 70 I HA 0.185 4.355 4.170 -0.000 0.000 0.268 70 I C -0.552 175.512 176.117 -0.087 0.000 1.047 70 I CA 0.069 61.326 61.300 -0.071 0.000 1.570 70 I CB -0.879 37.062 38.000 -0.097 0.000 1.877 70 I HN 0.503 nan 8.210 nan 0.000 0.373 71 K N 3.030 123.363 120.400 -0.112 0.000 5.934 71 K HA -0.063 4.257 4.320 -0.000 0.000 0.500 71 K C -0.270 176.250 176.600 -0.134 0.000 1.231 71 K CA 0.923 57.139 56.287 -0.117 0.000 1.388 71 K CB -1.273 31.180 32.500 -0.078 0.000 1.841 71 K HN 0.630 nan 8.250 nan 0.000 0.357 72 V N -1.433 118.362 119.914 -0.198 0.000 3.164 72 V HA 0.763 4.883 4.120 -0.000 0.000 0.313 72 V C -0.465 175.526 176.094 -0.171 0.000 1.188 72 V CA -1.028 61.162 62.300 -0.184 0.000 1.058 72 V CB 2.544 34.228 31.823 -0.232 0.000 1.110 72 V HN 0.377 nan 8.190 nan 0.000 0.453 73 K N 0.731 121.087 120.400 -0.073 0.000 2.375 73 K HA 0.766 5.085 4.320 -0.000 0.000 0.249 73 K C -0.602 176.100 176.600 0.169 0.000 0.942 73 K CA -0.277 56.002 56.287 -0.012 0.000 0.806 73 K CB 2.175 34.665 32.500 -0.018 0.000 1.227 73 K HN 1.172 nan 8.250 nan 0.000 0.430 74 A N 3.035 125.983 122.820 0.214 0.000 2.376 74 A HA 0.100 4.420 4.320 -0.000 0.000 0.298 74 A C 0.788 178.466 177.584 0.157 0.000 1.271 74 A CA 0.040 52.292 52.037 0.358 0.000 0.926 74 A CB 0.260 19.599 19.000 0.565 0.000 1.141 74 A HN 0.583 nan 8.150 nan 0.000 0.539 75 Q N 1.050 120.902 119.800 0.087 0.000 2.010 75 Q HA 0.073 4.413 4.340 -0.000 0.000 0.215 75 Q C -0.109 175.890 176.000 -0.002 0.000 0.984 75 Q CA 0.875 56.699 55.803 0.036 0.000 0.853 75 Q CB -0.019 28.753 28.738 0.057 0.000 0.922 75 Q HN 0.799 nan 8.270 nan 0.000 0.478 76 D N -0.312 120.093 120.400 0.009 0.000 2.332 76 D HA 0.372 5.012 4.640 -0.000 0.000 0.252 76 D C -1.068 175.199 176.300 -0.055 0.000 1.050 76 D CA -0.332 53.664 54.000 -0.007 0.000 0.970 76 D CB 2.057 42.898 40.800 0.067 0.000 1.141 76 D HN -0.048 nan 8.370 nan 0.000 0.485 77 V N 1.809 121.695 119.914 -0.047 0.000 2.624 77 V HA 0.189 4.309 4.120 -0.000 0.000 0.294 77 V C -1.492 174.595 176.094 -0.011 0.000 1.077 77 V CA -0.495 61.775 62.300 -0.051 0.000 0.905 77 V CB 1.433 33.201 31.823 -0.091 0.000 1.025 77 V HN 0.409 nan 8.190 nan 0.000 0.440 78 Q N 6.959 126.785 119.800 0.044 0.000 2.503 78 Q HA 0.418 4.758 4.340 -0.000 0.000 0.227 78 Q C 0.161 176.162 176.000 0.002 0.000 1.109 78 Q CA -0.458 55.370 55.803 0.042 0.000 0.922 78 Q CB 0.987 29.783 28.738 0.097 0.000 1.249 78 Q HN 0.811 nan 8.270 nan 0.000 0.530 79 R N -0.005 120.483 120.500 -0.020 0.000 2.583 79 R HA 0.314 4.654 4.340 -0.000 0.000 0.268 79 R C -0.138 176.154 176.300 -0.013 0.000 1.101 79 R CA -0.790 55.297 56.100 -0.022 0.000 1.180 79 R CB 0.492 30.784 30.300 -0.014 0.000 1.128 79 R HN 0.423 nan 8.270 nan 0.000 0.568 80 H N 0.422 119.436 119.070 -0.092 0.000 2.790 80 H HA 0.066 4.622 4.556 -0.000 0.000 0.358 80 H C -1.591 173.685 175.328 -0.087 0.000 1.103 80 H CA -0.970 55.002 56.048 -0.126 0.000 1.426 80 H CB 1.103 30.737 29.762 -0.213 0.000 1.424 80 H HN 0.398 nan 8.280 nan 0.000 0.599 81 P HA -0.191 nan 4.420 nan 0.000 0.217 81 P C -0.300 177.155 177.300 0.259 0.000 1.151 81 P CA 2.085 65.191 63.100 0.010 0.000 0.849 81 P CB 0.074 31.788 31.700 0.023 0.000 0.787 82 Y N -5.364 115.098 120.300 0.271 0.000 2.617 82 Y HA 0.409 4.959 4.550 -0.000 0.000 0.280 82 Y C 0.019 175.990 175.900 0.118 0.000 1.005 82 Y CA -0.775 57.425 58.100 0.167 0.000 1.194 82 Y CB -0.142 38.384 38.460 0.111 0.000 1.405 82 Y HN -0.355 nan 8.280 nan 0.000 0.580 83 K N 3.353 123.567 120.400 -0.310 0.000 2.205 83 K HA 0.302 4.622 4.320 -0.000 0.000 0.279 83 K C -2.667 173.822 176.600 -0.186 0.000 1.027 83 K CA -1.841 54.179 56.287 -0.445 0.000 0.932 83 K CB 0.698 32.556 32.500 -1.070 0.000 1.032 83 K HN -0.113 nan 8.250 nan 0.000 0.466 84 P HA -0.104 nan 4.420 nan 0.000 0.232 84 P C -1.229 176.057 177.300 -0.023 0.000 1.606 84 P CA 0.609 63.683 63.100 -0.043 0.000 1.105 84 P CB -0.305 31.377 31.700 -0.029 0.000 1.919 85 K N 0.153 120.547 120.400 -0.010 0.000 2.658 85 K HA 0.529 4.849 4.320 -0.000 0.000 0.293 85 K C -1.370 175.250 176.600 0.034 0.000 1.026 85 K CA -1.180 55.159 56.287 0.087 0.000 0.871 85 K CB 0.591 33.124 32.500 0.055 0.000 1.524 85 K HN -0.083 nan 8.250 nan 0.000 0.400 86 L N -1.562 119.673 121.223 0.020 0.000 2.335 86 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 86 L C 0.369 177.110 176.870 -0.215 0.000 1.016 86 L CA -0.259 54.488 54.840 -0.155 0.000 0.805 86 L CB 0.970 42.835 42.059 -0.323 0.000 1.311 86 L HN 0.900 nan 8.230 nan 0.000 0.456 87 Q N -1.696 118.032 119.800 -0.121 0.000 2.101 87 Q HA 0.297 4.637 4.340 -0.000 0.000 0.236 87 Q C -0.847 175.318 176.000 0.275 0.000 0.772 87 Q CA -0.078 55.746 55.803 0.035 0.000 0.944 87 Q CB 1.028 29.787 28.738 0.036 0.000 1.171 87 Q HN 0.823 nan 8.270 nan 0.000 0.463 88 H N -0.320 118.813 119.070 0.104 0.000 3.043 88 H HA 0.488 5.044 4.556 -0.000 0.000 0.317 88 H C -2.101 173.289 175.328 0.103 0.000 1.321 88 H CA -1.016 55.155 56.048 0.205 0.000 1.243 88 H CB 1.119 30.939 29.762 0.097 0.000 1.924 88 H HN 0.073 nan 8.280 nan 0.000 0.527 89 I N 0.700 120.866 120.570 -0.674 0.000 2.680 89 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 89 I C -1.314 174.306 176.117 -0.829 0.000 1.244 89 I CA -0.707 60.260 61.300 -0.555 0.000 1.042 89 I CB 1.987 39.781 38.000 -0.344 0.000 1.277 89 I HN 0.453 nan 8.210 nan 0.000 0.423 90 D N 5.356 125.489 120.400 -0.444 0.000 2.264 90 D HA 0.576 5.216 4.640 -0.000 0.000 0.250 90 D C -1.160 174.972 176.300 -0.279 0.000 1.113 90 D CA 0.576 54.469 54.000 -0.177 0.000 0.871 90 D CB 0.871 41.792 40.800 0.200 0.000 1.167 90 D HN 0.417 nan 8.370 nan 0.000 0.447 91 F N 1.236 121.163 119.950 -0.039 0.000 2.507 91 F HA 0.462 4.989 4.527 -0.000 0.000 0.325 91 F C -0.290 175.269 175.800 -0.401 0.000 1.116 91 F CA -1.186 56.727 58.000 -0.145 0.000 0.930 91 F CB 1.628 40.587 39.000 -0.070 0.000 1.146 91 F HN -0.041 nan 8.300 nan 0.000 0.447 92 V N 3.751 123.568 119.914 -0.161 0.000 2.409 92 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 92 V C -0.022 175.978 176.094 -0.157 0.000 1.020 92 V CA -1.065 61.032 62.300 -0.339 0.000 0.848 92 V CB 1.601 33.234 31.823 -0.318 0.000 0.990 92 V HN 0.637 nan 8.190 nan 0.000 0.430 93 R N 3.379 123.800 120.500 -0.132 0.000 2.633 93 R HA 0.288 4.628 4.340 -0.000 0.000 0.357 93 R C 0.534 176.795 176.300 -0.065 0.000 0.923 93 R CA 0.338 56.392 56.100 -0.078 0.000 1.046 93 R CB 0.014 30.287 30.300 -0.044 0.000 0.924 93 R HN 0.883 nan 8.270 nan 0.000 0.413 94 A N 0.000 122.780 122.820 -0.067 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 94 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486