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 3fqw_1_B DATA FIRST_RESID 1 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.103 176.000 0.172 0.000 1.003 1 Q CA 0.000 55.897 55.803 0.157 0.000 1.022 1 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 2 R N 1.185 121.834 120.500 0.247 0.000 2.480 2 R HA 0.536 4.852 4.340 -0.040 0.000 0.306 2 R C -0.826 175.591 176.300 0.194 0.000 0.958 2 R CA -0.120 56.100 56.100 0.200 0.000 0.861 2 R CB 2.202 32.614 30.300 0.186 0.000 1.171 2 R HN -0.133 nan 8.270 nan 0.000 0.445 3 T N 3.539 118.164 114.554 0.120 0.000 2.909 3 T HA 0.365 4.691 4.350 -0.040 0.000 0.289 3 T C -2.258 172.445 174.700 0.004 0.000 1.005 3 T CA -2.125 60.000 62.100 0.042 0.000 1.084 3 T CB 0.740 69.645 68.868 0.062 0.000 0.975 3 T HN 0.250 nan 8.240 nan 0.000 0.509 4 P HA 0.237 nan 4.420 nan 0.000 0.271 4 P C -0.674 176.629 177.300 0.005 0.000 1.216 4 P CA -0.236 62.837 63.100 -0.046 0.000 0.771 4 P CB 0.349 31.869 31.700 -0.300 0.000 0.864 5 K N 2.719 123.153 120.400 0.058 0.000 2.185 5 K HA 0.490 4.786 4.320 -0.040 0.000 0.271 5 K C -0.019 176.604 176.600 0.038 0.000 1.013 5 K CA -0.340 55.976 56.287 0.049 0.000 0.943 5 K CB 0.562 33.101 32.500 0.065 0.000 0.998 5 K HN 0.426 nan 8.250 nan 0.000 0.468 6 I N 2.175 122.780 120.570 0.058 0.000 2.499 6 I HA 0.180 4.326 4.170 -0.040 0.000 0.288 6 I C -0.692 175.516 176.117 0.152 0.000 1.048 6 I CA -0.690 60.660 61.300 0.083 0.000 1.062 6 I CB 2.019 40.046 38.000 0.045 0.000 1.238 6 I HN 0.403 nan 8.210 nan 0.000 0.426 7 Q N 4.837 124.791 119.800 0.257 0.000 2.337 7 Q HA 0.609 4.925 4.340 -0.040 0.000 0.270 7 Q C -1.332 174.953 176.000 0.476 0.000 1.043 7 Q CA -0.744 55.260 55.803 0.335 0.000 0.794 7 Q CB 3.746 32.672 28.738 0.314 0.000 1.281 7 Q HN 0.479 nan 8.270 nan 0.000 0.446 8 V N 4.706 124.880 119.914 0.434 0.000 2.495 8 V HA 0.767 4.863 4.120 -0.040 0.000 0.298 8 V C -1.823 174.622 176.094 0.585 0.000 1.031 8 V CA -0.220 62.304 62.300 0.373 0.000 0.871 8 V CB 0.917 32.892 31.823 0.255 0.000 0.988 8 V HN 0.771 nan 8.190 nan 0.000 0.432 9 Y N 2.303 122.748 120.300 0.241 0.000 2.741 9 Y HA 0.749 5.277 4.550 -0.037 0.000 0.339 9 Y C -0.583 175.378 175.900 0.102 0.000 1.226 9 Y CA -0.759 57.547 58.100 0.344 0.000 1.072 9 Y CB 0.640 39.245 38.460 0.240 0.000 1.331 9 Y HN 0.677 nan 8.280 nan 0.000 0.453 10 S N 0.894 116.809 115.700 0.358 0.000 2.617 10 S HA 0.437 4.884 4.470 -0.040 0.000 0.283 10 S C 0.769 175.486 174.600 0.195 0.000 1.189 10 S CA -0.493 57.802 58.200 0.159 0.000 1.036 10 S CB 2.136 65.555 63.200 0.364 0.000 1.014 10 S HN 1.034 nan 8.310 nan 0.000 0.522 11 R N 0.756 121.296 120.500 0.067 0.000 2.092 11 R HA -0.045 4.271 4.340 -0.040 0.000 0.231 11 R C 0.074 176.212 176.300 -0.269 0.000 1.119 11 R CA 1.147 57.165 56.100 -0.137 0.000 0.970 11 R CB -0.117 30.003 30.300 -0.300 0.000 0.864 11 R HN 0.786 nan 8.270 nan 0.000 0.440 12 H N -0.452 118.746 119.070 0.214 0.000 2.670 12 H HA 0.342 4.872 4.556 -0.042 0.000 0.361 12 H C -2.382 173.057 175.328 0.185 0.000 1.169 12 H CA -2.807 53.342 56.048 0.169 0.000 1.198 12 H CB 1.300 31.148 29.762 0.144 0.000 1.700 12 H HN -0.000 nan 8.280 nan 0.000 0.542 13 P HA -0.001 nan 4.420 nan 0.000 0.261 13 P C -0.602 176.832 177.300 0.224 0.000 1.173 13 P CA 0.181 63.413 63.100 0.219 0.000 0.760 13 P CB 0.309 32.101 31.700 0.152 0.000 0.783 14 A N 3.651 126.630 122.820 0.264 0.000 2.363 14 A HA 0.347 4.643 4.320 -0.040 0.000 0.270 14 A C 0.011 177.689 177.584 0.156 0.000 1.121 14 A CA -0.162 52.036 52.037 0.268 0.000 0.800 14 A CB 0.171 19.494 19.000 0.539 0.000 1.052 14 A HN 0.550 nan 8.150 nan 0.000 0.493 15 E N 1.921 122.173 120.200 0.086 0.000 2.263 15 E HA 0.185 4.511 4.350 -0.040 0.000 0.268 15 E C -1.155 175.457 176.600 0.019 0.000 0.884 15 E CA -1.058 55.372 56.400 0.049 0.000 0.766 15 E CB 1.402 31.116 29.700 0.023 0.000 1.196 15 E HN 0.688 nan 8.360 nan 0.000 0.416 16 N N 1.096 119.819 118.700 0.038 0.000 2.412 16 N HA 0.074 4.790 4.740 -0.040 0.000 0.258 16 N C 1.001 176.506 175.510 -0.010 0.000 1.236 16 N CA 1.425 54.491 53.050 0.027 0.000 0.882 16 N CB 1.010 39.526 38.487 0.048 0.000 1.066 16 N HN 0.921 nan 8.380 nan 0.000 0.465 17 G N 1.347 110.125 108.800 -0.037 0.000 2.176 17 G HA2 -0.273 3.663 3.960 -0.040 0.000 0.253 17 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.253 17 G C -0.115 174.740 174.900 -0.076 0.000 0.979 17 G CA -0.030 45.042 45.100 -0.047 0.000 0.641 17 G HN 0.538 nan 8.290 nan 0.000 0.530 18 K N 1.634 121.972 120.400 -0.103 0.000 2.307 18 K HA 0.524 4.820 4.320 -0.040 0.000 0.263 18 K C 0.693 177.174 176.600 -0.197 0.000 0.973 18 K CA 0.126 56.343 56.287 -0.117 0.000 0.846 18 K CB 1.734 34.188 32.500 -0.077 0.000 1.100 18 K HN 0.452 nan 8.250 nan 0.000 0.438 19 S N 2.825 118.405 115.700 -0.199 0.000 2.569 19 S HA 0.126 4.572 4.470 -0.040 0.000 0.274 19 S C 0.215 174.642 174.600 -0.288 0.000 1.353 19 S CA -0.162 57.870 58.200 -0.281 0.000 1.023 19 S CB 0.717 63.776 63.200 -0.234 0.000 0.876 19 S HN 0.764 nan 8.310 nan 0.000 0.540 20 N N -0.365 118.093 118.700 -0.402 0.000 3.441 20 N HA 0.466 5.182 4.740 -0.040 0.000 0.313 20 N C -2.256 173.053 175.510 -0.335 0.000 1.526 20 N CA -0.711 52.224 53.050 -0.192 0.000 0.871 20 N CB 0.670 39.063 38.487 -0.157 0.000 1.779 20 N HN 0.607 nan 8.380 nan 0.000 0.529 21 F N 0.993 121.097 119.950 0.258 0.000 2.539 21 F HA 0.493 5.001 4.527 -0.031 0.000 0.318 21 F C -0.148 175.612 175.800 -0.067 0.000 1.135 21 F CA -0.719 57.369 58.000 0.146 0.000 0.915 21 F CB 1.603 40.623 39.000 0.034 0.000 1.176 21 F HN 0.225 nan 8.300 nan 0.000 0.440 22 L N 4.911 125.944 121.223 -0.316 0.000 2.265 22 L HA 0.507 4.823 4.340 -0.040 0.000 0.288 22 L C -0.772 175.839 176.870 -0.431 0.000 1.058 22 L CA -0.100 54.196 54.840 -0.908 0.000 0.809 22 L CB 0.123 41.264 42.059 -1.530 0.000 1.179 22 L HN 0.449 nan 8.230 nan 0.000 0.429 23 N N 3.745 122.134 118.700 -0.518 0.000 2.399 23 N HA 0.376 5.092 4.740 -0.040 0.000 0.295 23 N C -1.321 173.973 175.510 -0.361 0.000 1.048 23 N CA -0.322 52.449 53.050 -0.465 0.000 0.886 23 N CB 1.789 39.694 38.487 -0.969 0.000 1.185 23 N HN 0.611 nan 8.380 nan 0.000 0.487 24 c N 3.767 122.340 118.600 -0.045 0.000 2.316 24 c HA 0.417 4.963 4.570 -0.040 0.000 0.324 24 c C -0.961 173.318 174.090 0.315 0.000 1.226 24 c CA -0.763 55.629 56.329 0.106 0.000 1.450 24 c CB -1.299 41.244 42.510 0.056 0.000 2.123 24 c HN 0.664 nan 8.230 nan 0.000 0.454 25 Y N 6.715 127.180 120.300 0.276 0.000 2.353 25 Y HA 0.574 5.099 4.550 -0.042 0.000 0.340 25 Y C -0.070 175.998 175.900 0.280 0.000 0.972 25 Y CA -0.556 57.746 58.100 0.337 0.000 1.157 25 Y CB 1.186 39.903 38.460 0.429 0.000 1.157 25 Y HN 0.665 nan 8.280 nan 0.000 0.495 26 V N 3.654 123.540 119.914 -0.046 0.000 2.459 26 V HA 0.953 5.049 4.120 -0.040 0.000 0.295 26 V C -0.532 175.560 176.094 -0.004 0.000 1.029 26 V CA -0.212 62.060 62.300 -0.047 0.000 0.874 26 V CB 0.923 32.699 31.823 -0.078 0.000 0.985 26 V HN 0.846 nan 8.190 nan 0.000 0.438 27 S N 1.783 117.533 115.700 0.083 0.000 2.656 27 S HA 0.833 5.279 4.470 -0.040 0.000 0.273 27 S C 0.637 175.376 174.600 0.230 0.000 1.168 27 S CA 0.042 58.319 58.200 0.128 0.000 0.817 27 S CB 1.113 64.209 63.200 -0.173 0.000 1.146 27 S HN 2.645 nan 8.310 nan 0.000 0.475 28 G N 0.303 109.183 108.800 0.133 0.000 2.168 28 G HA2 -0.197 3.739 3.960 -0.040 0.000 0.257 28 G HA3 -0.197 3.739 3.960 -0.040 0.000 0.257 28 G C -0.209 174.789 174.900 0.164 0.000 0.997 28 G CA 0.778 45.947 45.100 0.114 0.000 0.708 28 G HN 1.695 nan 8.290 nan 0.000 0.520 29 F N -0.958 119.052 119.950 0.099 0.000 2.483 29 F HA 0.920 5.424 4.527 -0.038 0.000 0.329 29 F C 0.036 176.029 175.800 0.321 0.000 1.064 29 F CA -1.932 56.107 58.000 0.066 0.000 0.986 29 F CB 1.506 40.369 39.000 -0.229 0.000 1.218 29 F HN 0.196 nan 8.300 nan 0.000 0.484 30 H N 0.626 119.953 119.070 0.429 0.000 3.140 30 H HA 0.311 4.844 4.556 -0.040 0.000 0.336 30 H C -3.070 172.544 175.328 0.477 0.000 1.142 30 H CA -1.451 54.871 56.048 0.457 0.000 1.308 30 H CB 2.833 32.743 29.762 0.246 0.000 1.970 30 H HN 0.416 nan 8.280 nan 0.000 0.521 31 P HA 0.051 nan 4.420 nan 0.000 0.275 31 P C 0.761 178.124 177.300 0.106 0.000 1.270 31 P CA 0.000 63.154 63.100 0.090 0.000 0.791 31 P CB 0.692 32.429 31.700 0.062 0.000 1.089 32 S N -2.452 113.038 115.700 -0.351 0.000 2.461 32 S HA -0.038 4.409 4.470 -0.040 0.000 0.228 32 S C 0.476 175.053 174.600 -0.037 0.000 1.005 32 S CA 0.443 58.311 58.200 -0.554 0.000 0.942 32 S CB -0.935 61.482 63.200 -1.304 0.000 0.776 32 S HN 0.316 nan 8.310 nan 0.000 0.514 33 D N 1.738 122.107 120.400 -0.052 0.000 2.434 33 D HA 0.419 5.035 4.640 -0.040 0.000 0.252 33 D C -0.446 175.869 176.300 0.024 0.000 1.185 33 D CA 0.609 54.585 54.000 -0.039 0.000 0.886 33 D CB 0.599 41.350 40.800 -0.083 0.000 1.148 33 D HN 0.432 nan 8.370 nan 0.000 0.483 34 I N 0.964 121.526 120.570 -0.013 0.000 2.842 34 I HA 0.161 4.307 4.170 -0.040 0.000 0.297 34 I C -1.290 174.759 176.117 -0.114 0.000 1.380 34 I CA -0.635 60.624 61.300 -0.068 0.000 1.018 34 I CB 1.898 39.728 38.000 -0.282 0.000 1.311 34 I HN 0.100 nan 8.210 nan 0.000 0.439 35 E N 5.824 125.934 120.200 -0.150 0.000 2.176 35 E HA 0.575 4.901 4.350 -0.040 0.000 0.267 35 E C -1.554 174.875 176.600 -0.285 0.000 0.893 35 E CA -0.721 55.576 56.400 -0.172 0.000 0.761 35 E CB 2.746 32.379 29.700 -0.112 0.000 1.133 35 E HN 0.277 nan 8.360 nan 0.000 0.409 36 V N 3.650 123.295 119.914 -0.448 0.000 2.525 36 V HA 0.293 4.389 4.120 -0.040 0.000 0.299 36 V C -0.694 175.129 176.094 -0.452 0.000 1.034 36 V CA -0.901 61.021 62.300 -0.630 0.000 0.863 36 V CB 1.934 32.931 31.823 -1.375 0.000 0.999 36 V HN 0.636 nan 8.190 nan 0.000 0.423 37 D N 4.015 124.262 120.400 -0.255 0.000 2.342 37 D HA 0.613 5.229 4.640 -0.040 0.000 0.243 37 D C -0.637 175.602 176.300 -0.101 0.000 1.019 37 D CA -0.334 53.584 54.000 -0.136 0.000 0.864 37 D CB 2.948 43.699 40.800 -0.082 0.000 1.315 37 D HN 0.306 nan 8.370 nan 0.000 0.468 38 L N 1.626 122.817 121.223 -0.054 0.000 2.307 38 L HA 0.477 4.793 4.340 -0.040 0.000 0.282 38 L C -0.182 176.692 176.870 0.006 0.000 1.051 38 L CA -0.687 54.134 54.840 -0.031 0.000 0.804 38 L CB 1.050 43.082 42.059 -0.045 0.000 1.197 38 L HN 0.111 nan 8.230 nan 0.000 0.431 39 L N 3.423 124.667 121.223 0.034 0.000 2.346 39 L HA 0.554 4.871 4.340 -0.040 0.000 0.274 39 L C -0.336 176.579 176.870 0.074 0.000 1.007 39 L CA -0.690 54.173 54.840 0.040 0.000 0.818 39 L CB 2.097 44.167 42.059 0.018 0.000 1.284 39 L HN 0.535 nan 8.230 nan 0.000 0.424 40 K N 3.256 123.666 120.400 0.016 0.000 2.483 40 K HA 0.270 4.566 4.320 -0.040 0.000 0.256 40 K C -0.469 176.048 176.600 -0.138 0.000 0.961 40 K CA -0.484 55.726 56.287 -0.129 0.000 0.873 40 K CB 0.679 33.166 32.500 -0.023 0.000 1.107 40 K HN 0.643 nan 8.250 nan 0.000 0.432 41 N N 3.273 121.860 118.700 -0.188 0.000 2.727 41 N HA -0.226 4.490 4.740 -0.040 0.000 0.249 41 N C 0.550 176.028 175.510 -0.054 0.000 1.048 41 N CA 1.480 54.466 53.050 -0.107 0.000 0.714 41 N CB -1.223 37.205 38.487 -0.099 0.000 0.959 41 N HN 1.119 nan 8.380 nan 0.000 0.544 42 G N -1.493 107.284 108.800 -0.038 0.000 2.234 42 G HA2 -0.319 3.617 3.960 -0.040 0.000 0.260 42 G HA3 -0.319 3.617 3.960 -0.040 0.000 0.260 42 G C -0.189 174.702 174.900 -0.015 0.000 0.987 42 G CA 0.637 45.725 45.100 -0.019 0.000 0.625 42 G HN 0.453 nan 8.290 nan 0.000 0.532 43 E N 0.425 120.614 120.200 -0.017 0.000 2.204 43 E HA 0.418 4.744 4.350 -0.040 0.000 0.276 43 E C 0.480 177.079 176.600 -0.001 0.000 0.974 43 E CA -0.904 55.490 56.400 -0.009 0.000 0.815 43 E CB 1.280 30.975 29.700 -0.008 0.000 1.119 43 E HN 0.382 nan 8.360 nan 0.000 0.393 44 R N 2.314 122.813 120.500 -0.001 0.000 2.522 44 R HA 0.101 4.417 4.340 -0.040 0.000 0.284 44 R C 0.054 176.361 176.300 0.012 0.000 1.032 44 R CA 0.027 56.128 56.100 0.001 0.000 1.049 44 R CB 0.169 30.466 30.300 -0.005 0.000 0.956 44 R HN 0.438 nan 8.270 nan 0.000 0.422 45 I N 4.455 125.037 120.570 0.020 0.000 2.441 45 I HA -0.025 4.121 4.170 -0.040 0.000 0.287 45 I C 1.391 177.518 176.117 0.018 0.000 1.049 45 I CA -0.155 61.163 61.300 0.029 0.000 1.381 45 I CB 1.454 39.479 38.000 0.043 0.000 1.409 45 I HN 0.647 nan 8.210 nan 0.000 0.523 46 E N 4.772 124.982 120.200 0.017 0.000 2.076 46 E HA -0.117 4.209 4.350 -0.040 0.000 0.190 46 E C 1.222 177.826 176.600 0.007 0.000 0.979 46 E CA 0.967 57.374 56.400 0.011 0.000 0.807 46 E CB -0.044 29.662 29.700 0.010 0.000 0.761 46 E HN 0.611 nan 8.360 nan 0.000 0.454 47 K N 1.868 122.270 120.400 0.005 0.000 2.518 47 K HA 0.365 4.661 4.320 -0.040 0.000 0.244 47 K C -0.196 176.386 176.600 -0.029 0.000 1.232 47 K CA -0.092 56.191 56.287 -0.008 0.000 1.189 47 K CB -0.364 32.137 32.500 0.001 0.000 1.737 47 K HN -0.115 nan 8.250 nan 0.000 0.333 48 V N 2.051 121.945 119.914 -0.033 0.000 2.435 48 V HA 0.372 4.468 4.120 -0.040 0.000 0.290 48 V C -0.080 175.930 176.094 -0.140 0.000 1.030 48 V CA -0.871 61.390 62.300 -0.065 0.000 0.881 48 V CB 1.368 33.206 31.823 0.024 0.000 0.983 48 V HN 0.805 nan 8.190 nan 0.000 0.445 49 E N 2.904 122.862 120.200 -0.404 0.000 2.264 49 E HA 0.742 5.068 4.350 -0.040 0.000 0.260 49 E C -1.253 174.936 176.600 -0.685 0.000 0.961 49 E CA -0.806 55.246 56.400 -0.581 0.000 0.834 49 E CB 2.126 31.399 29.700 -0.713 0.000 1.230 49 E HN 0.973 nan 8.360 nan 0.000 0.412 50 H N -2.420 116.350 119.070 -0.501 0.000 3.016 50 H HA 0.441 4.973 4.556 -0.041 0.000 0.362 50 H C -0.768 174.481 175.328 -0.132 0.000 1.233 50 H CA -1.084 54.673 56.048 -0.484 0.000 1.124 50 H CB 0.730 29.826 29.762 -1.109 0.000 1.850 50 H HN 0.439 nan 8.280 nan 0.000 0.549 51 S N 0.442 116.246 115.700 0.173 0.000 2.608 51 S HA 0.121 4.567 4.470 -0.040 0.000 0.261 51 S C -0.279 174.430 174.600 0.182 0.000 1.314 51 S CA -0.670 57.636 58.200 0.176 0.000 0.992 51 S CB 0.348 63.672 63.200 0.206 0.000 0.935 51 S HN 0.670 nan 8.310 nan 0.000 0.564 52 D N 0.872 121.336 120.400 0.107 0.000 2.351 52 D HA 0.210 4.826 4.640 -0.040 0.000 0.251 52 D C 0.056 176.387 176.300 0.052 0.000 1.137 52 D CA -0.326 53.724 54.000 0.084 0.000 0.879 52 D CB 0.617 41.443 40.800 0.045 0.000 1.181 52 D HN 0.490 nan 8.370 nan 0.000 0.448 53 L N 2.245 123.496 121.223 0.047 0.000 2.601 53 L HA 0.054 4.370 4.340 -0.040 0.000 0.277 53 L C 0.243 177.104 176.870 -0.014 0.000 1.219 53 L CA 1.084 55.932 54.840 0.014 0.000 0.915 53 L CB 0.230 42.295 42.059 0.010 0.000 1.160 53 L HN 0.275 nan 8.230 nan 0.000 0.494 54 S N 3.612 119.198 115.700 -0.189 0.000 2.794 54 S HA 0.894 5.340 4.470 -0.040 0.000 0.299 54 S C -1.202 173.166 174.600 -0.387 0.000 1.179 54 S CA -0.376 57.613 58.200 -0.352 0.000 0.838 54 S CB 0.937 63.828 63.200 -0.515 0.000 1.206 54 S HN 0.567 nan 8.310 nan 0.000 0.523 55 F N -0.799 118.962 119.950 -0.315 0.000 2.686 55 F HA 0.819 5.322 4.527 -0.041 0.000 0.311 55 F C -0.360 175.477 175.800 0.063 0.000 1.128 55 F CA -0.912 56.975 58.000 -0.188 0.000 0.946 55 F CB 0.834 39.605 39.000 -0.381 0.000 1.336 55 F HN 0.389 nan 8.300 nan 0.000 0.457 56 S N 0.242 116.122 115.700 0.299 0.000 2.713 56 S HA 0.276 4.722 4.470 -0.040 0.000 0.277 56 S C 1.019 175.597 174.600 -0.035 0.000 1.168 56 S CA -0.456 57.821 58.200 0.129 0.000 0.994 56 S CB 1.348 64.602 63.200 0.091 0.000 1.054 56 S HN 0.846 nan 8.310 nan 0.000 0.555 57 K N 0.886 121.196 120.400 -0.150 0.000 2.209 57 K HA -0.149 4.147 4.320 -0.040 0.000 0.204 57 K C 0.601 176.888 176.600 -0.522 0.000 1.048 57 K CA 1.861 57.948 56.287 -0.333 0.000 0.940 57 K CB -0.446 31.921 32.500 -0.222 0.000 0.729 57 K HN 0.590 nan 8.250 nan 0.000 0.451 58 D N -0.862 119.364 120.400 -0.291 0.000 2.324 58 D HA -0.127 4.489 4.640 -0.040 0.000 0.235 58 D C -0.214 176.027 176.300 -0.099 0.000 1.095 58 D CA -0.021 53.853 54.000 -0.211 0.000 0.871 58 D CB -0.559 40.207 40.800 -0.057 0.000 0.906 58 D HN 0.603 nan 8.370 nan 0.000 0.522 59 W N -0.065 121.191 121.300 -0.074 0.000 1.628 59 W HA -0.295 4.340 4.660 -0.041 0.000 0.245 59 W C 0.471 176.755 176.519 -0.391 0.000 0.995 59 W CA 0.466 57.636 57.345 -0.291 0.000 0.424 59 W CB -2.352 26.893 29.460 -0.357 0.000 2.004 59 W HN 0.202 nan 8.180 nan 0.000 1.271 60 S N 0.860 116.542 115.700 -0.031 0.000 2.576 60 S HA 0.534 4.980 4.470 -0.040 0.000 0.276 60 S C -0.198 174.265 174.600 -0.227 0.000 1.339 60 S CA -0.482 57.669 58.200 -0.082 0.000 1.039 60 S CB 0.754 63.966 63.200 0.021 0.000 0.902 60 S HN 0.070 nan 8.310 nan 0.000 0.516 61 F N 1.734 121.496 119.950 -0.312 0.000 2.378 61 F HA 0.575 5.078 4.527 -0.040 0.000 0.325 61 F C 0.230 175.723 175.800 -0.512 0.000 1.097 61 F CA -0.632 57.043 58.000 -0.540 0.000 1.079 61 F CB 0.911 39.317 39.000 -0.990 0.000 1.240 61 F HN 0.757 nan 8.300 nan 0.000 0.519 62 Y N -0.385 119.911 120.300 -0.006 0.000 2.534 62 Y HA 0.843 5.369 4.550 -0.041 0.000 0.345 62 Y C -2.006 174.040 175.900 0.243 0.000 1.031 62 Y CA -1.726 56.429 58.100 0.092 0.000 1.022 62 Y CB 1.280 39.766 38.460 0.044 0.000 1.292 62 Y HN 0.458 nan 8.280 nan 0.000 0.459 63 L N 3.623 125.114 121.223 0.448 0.000 2.472 63 L HA 0.487 4.803 4.340 -0.040 0.000 0.260 63 L C -1.678 175.475 176.870 0.471 0.000 0.963 63 L CA -1.040 54.030 54.840 0.384 0.000 0.829 63 L CB 2.607 44.868 42.059 0.336 0.000 1.348 63 L HN 0.752 nan 8.230 nan 0.000 0.408 64 L N 2.362 123.850 121.223 0.441 0.000 2.287 64 L HA 0.546 4.862 4.340 -0.040 0.000 0.287 64 L C -1.334 175.739 176.870 0.337 0.000 1.022 64 L CA 0.109 55.241 54.840 0.486 0.000 0.814 64 L CB 0.862 43.171 42.059 0.417 0.000 1.217 64 L HN 0.265 nan 8.230 nan 0.000 0.420 65 Y N 5.339 125.808 120.300 0.280 0.000 2.387 65 Y HA 0.637 5.163 4.550 -0.041 0.000 0.336 65 Y C -0.613 175.388 175.900 0.168 0.000 1.067 65 Y CA -0.172 58.026 58.100 0.163 0.000 1.114 65 Y CB 1.505 40.000 38.460 0.059 0.000 1.208 65 Y HN 0.598 nan 8.280 nan 0.000 0.458 66 Y N -1.061 119.311 120.300 0.120 0.000 2.592 66 Y HA 0.762 5.287 4.550 -0.042 0.000 0.334 66 Y C -0.981 174.949 175.900 0.050 0.000 1.136 66 Y CA -1.217 56.901 58.100 0.030 0.000 1.042 66 Y CB 1.782 40.245 38.460 0.004 0.000 1.325 66 Y HN 0.562 nan 8.280 nan 0.000 0.457 67 T N 0.662 115.309 114.554 0.156 0.000 2.840 67 T HA 0.320 4.646 4.350 -0.040 0.000 0.317 67 T C -1.640 173.141 174.700 0.135 0.000 1.401 67 T CA -0.793 61.373 62.100 0.110 0.000 1.028 67 T CB 1.511 70.379 68.868 -0.001 0.000 1.317 67 T HN 0.802 nan 8.240 nan 0.000 0.495 68 E N 1.856 122.106 120.200 0.083 0.000 2.383 68 E HA 0.523 4.849 4.350 -0.040 0.000 0.264 68 E C -0.692 175.909 176.600 0.001 0.000 1.050 68 E CA -0.251 56.072 56.400 -0.128 0.000 0.896 68 E CB 0.608 30.166 29.700 -0.237 0.000 0.982 68 E HN 0.449 nan 8.360 nan 0.000 0.424 69 F N -1.821 117.903 119.950 -0.378 0.000 2.713 69 F HA 0.441 4.930 4.527 -0.064 0.000 0.311 69 F C -1.368 174.228 175.800 -0.341 0.000 1.141 69 F CA -1.257 56.524 58.000 -0.366 0.000 0.939 69 F CB 1.131 39.756 39.000 -0.625 0.000 1.325 69 F HN 0.094 nan 8.300 nan 0.000 0.453 70 T N 3.487 117.712 114.554 -0.548 0.000 2.842 70 T HA 0.507 4.833 4.350 -0.040 0.000 0.308 70 T C -2.884 171.494 174.700 -0.537 0.000 1.041 70 T CA -1.220 60.535 62.100 -0.576 0.000 0.964 70 T CB 1.259 69.991 68.868 -0.227 0.000 0.972 70 T HN 0.356 nan 8.240 nan 0.000 0.460 71 P HA 0.237 nan 4.420 nan 0.000 0.266 71 P C 0.012 177.348 177.300 0.061 0.000 1.195 71 P CA -0.040 62.962 63.100 -0.164 0.000 0.768 71 P CB 0.484 32.172 31.700 -0.021 0.000 0.838 72 T N -2.063 112.625 114.554 0.223 0.000 2.778 72 T HA 0.331 4.657 4.350 -0.040 0.000 0.293 72 T C 0.788 175.580 174.700 0.154 0.000 1.144 72 T CA -0.686 61.499 62.100 0.143 0.000 1.010 72 T CB 1.255 70.192 68.868 0.114 0.000 1.325 72 T HN 0.242 nan 8.240 nan 0.000 0.515 73 E N 0.153 120.410 120.200 0.095 0.000 2.208 73 E HA -0.050 4.276 4.350 -0.040 0.000 0.193 73 E C 1.792 178.436 176.600 0.073 0.000 0.988 73 E CA 1.048 57.494 56.400 0.077 0.000 0.828 73 E CB 0.005 29.733 29.700 0.048 0.000 0.763 73 E HN 0.731 nan 8.360 nan 0.000 0.478 74 K N -0.061 120.379 120.400 0.068 0.000 2.370 74 K HA 0.105 4.401 4.320 -0.040 0.000 0.194 74 K C 0.104 176.721 176.600 0.027 0.000 1.070 74 K CA 0.065 56.376 56.287 0.041 0.000 0.998 74 K CB 0.494 33.009 32.500 0.025 0.000 0.911 74 K HN -0.163 nan 8.250 nan 0.000 0.533 75 D N 2.670 123.095 120.400 0.042 0.000 2.256 75 D HA 0.126 4.742 4.640 -0.040 0.000 0.250 75 D C -0.762 175.491 176.300 -0.078 0.000 1.093 75 D CA 0.046 54.000 54.000 -0.076 0.000 0.882 75 D CB 1.493 42.219 40.800 -0.124 0.000 1.185 75 D HN 0.185 nan 8.370 nan 0.000 0.437 76 E N 1.480 121.570 120.200 -0.185 0.000 2.156 76 E HA 0.297 4.624 4.350 -0.040 0.000 0.279 76 E C -0.836 175.634 176.600 -0.217 0.000 0.965 76 E CA -0.571 55.792 56.400 -0.062 0.000 0.789 76 E CB 1.216 30.910 29.700 -0.010 0.000 1.098 76 E HN 0.331 nan 8.360 nan 0.000 0.397 77 Y N 0.844 121.300 120.300 0.259 0.000 2.509 77 Y HA 0.702 5.275 4.550 0.039 0.000 0.341 77 Y C 0.208 176.209 175.900 0.168 0.000 1.038 77 Y CA -0.690 57.514 58.100 0.174 0.000 1.089 77 Y CB 2.139 40.664 38.460 0.108 0.000 1.241 77 Y HN 0.585 nan 8.280 nan 0.000 0.468 78 A N 0.443 123.398 122.820 0.225 0.000 2.599 78 A HA 0.662 4.958 4.320 -0.040 0.000 0.290 78 A C -1.896 175.731 177.584 0.072 0.000 1.101 78 A CA -0.741 51.385 52.037 0.148 0.000 0.674 78 A CB 1.055 20.113 19.000 0.097 0.000 1.277 78 A HN 0.816 nan 8.150 nan 0.000 0.419 79 c N 0.542 119.173 118.600 0.052 0.000 2.379 79 c HA 0.845 5.391 4.570 -0.040 0.000 0.323 79 c C -0.004 174.073 174.090 -0.021 0.000 1.262 79 c CA -0.438 55.889 56.329 -0.003 0.000 1.581 79 c CB 0.546 43.058 42.510 0.004 0.000 2.221 79 c HN 0.862 nan 8.230 nan 0.000 0.497 80 R N 4.538 125.002 120.500 -0.060 0.000 2.393 80 R HA 0.745 5.062 4.340 -0.040 0.000 0.315 80 R C -1.716 174.516 176.300 -0.115 0.000 0.952 80 R CA -0.312 55.749 56.100 -0.066 0.000 0.842 80 R CB 1.325 31.593 30.300 -0.053 0.000 1.163 80 R HN 0.653 nan 8.270 nan 0.000 0.450 81 V N 4.441 124.293 119.914 -0.104 0.000 2.540 81 V HA 0.410 4.506 4.120 -0.040 0.000 0.302 81 V C -0.566 175.469 176.094 -0.097 0.000 1.035 81 V CA -0.946 61.269 62.300 -0.142 0.000 0.873 81 V CB 1.799 33.529 31.823 -0.156 0.000 0.992 81 V HN 0.717 nan 8.190 nan 0.000 0.428 82 N N 2.349 120.989 118.700 -0.100 0.000 2.272 82 N HA 0.569 5.285 4.740 -0.040 0.000 0.305 82 N C -1.337 174.170 175.510 -0.004 0.000 1.103 82 N CA -0.425 52.597 53.050 -0.048 0.000 0.791 82 N CB 1.856 40.312 38.487 -0.053 0.000 1.356 82 N HN 0.912 nan 8.380 nan 0.000 0.486 83 H N 1.333 120.343 119.070 -0.100 0.000 3.068 83 H HA 0.118 4.650 4.556 -0.041 0.000 0.342 83 H C 0.047 175.353 175.328 -0.037 0.000 1.284 83 H CA -0.444 55.550 56.048 -0.089 0.000 1.181 83 H CB 1.513 31.203 29.762 -0.118 0.000 1.898 83 H HN 0.272 nan 8.280 nan 0.000 0.540 84 V N 3.263 122.890 119.914 -0.477 0.000 2.546 84 V HA -0.238 3.858 4.120 -0.040 0.000 0.254 84 V C 2.056 178.126 176.094 -0.040 0.000 1.076 84 V CA 3.160 65.323 62.300 -0.228 0.000 1.087 84 V CB -0.628 31.045 31.823 -0.250 0.000 0.674 84 V HN 0.887 nan 8.190 nan 0.000 0.470 85 T N -2.153 112.477 114.554 0.127 0.000 3.118 85 T HA 0.162 4.488 4.350 -0.040 0.000 0.260 85 T C 0.496 175.263 174.700 0.113 0.000 1.139 85 T CA 0.221 62.428 62.100 0.178 0.000 1.085 85 T CB -0.407 68.633 68.868 0.287 0.000 0.934 85 T HN 0.386 nan 8.240 nan 0.000 0.518 86 L N 2.268 123.544 121.223 0.089 0.000 2.305 86 L HA 0.417 4.734 4.340 -0.040 0.000 0.284 86 L C 1.498 178.381 176.870 0.022 0.000 1.013 86 L CA -0.739 54.131 54.840 0.050 0.000 0.819 86 L CB 1.808 43.893 42.059 0.043 0.000 1.227 86 L HN 0.144 nan 8.230 nan 0.000 0.417 87 S N 1.704 117.414 115.700 0.017 0.000 2.474 87 S HA -0.079 4.367 4.470 -0.040 0.000 0.235 87 S C 0.441 175.042 174.600 0.001 0.000 0.997 87 S CA 0.374 58.579 58.200 0.008 0.000 0.949 87 S CB -0.169 63.036 63.200 0.008 0.000 0.766 87 S HN 0.765 nan 8.310 nan 0.000 0.517 88 Q N -0.869 118.932 119.800 0.002 0.000 2.522 88 Q HA 0.558 4.874 4.340 -0.040 0.000 0.285 88 Q C -3.555 172.441 176.000 -0.006 0.000 0.982 88 Q CA -2.404 53.397 55.803 -0.004 0.000 0.805 88 Q CB 0.489 29.225 28.738 -0.003 0.000 1.457 88 Q HN -0.049 nan 8.270 nan 0.000 0.394 89 P HA 0.005 nan 4.420 nan 0.000 0.265 89 P C -1.216 176.074 177.300 -0.016 0.000 1.193 89 P CA 0.103 63.190 63.100 -0.022 0.000 0.765 89 P CB 0.450 32.134 31.700 -0.028 0.000 0.823 90 K N 3.782 124.170 120.400 -0.021 0.000 2.211 90 K HA 0.406 4.702 4.320 -0.040 0.000 0.275 90 K C -0.717 175.875 176.600 -0.014 0.000 1.024 90 K CA -0.456 55.824 56.287 -0.012 0.000 0.887 90 K CB 0.281 32.774 32.500 -0.012 0.000 1.084 90 K HN 0.401 nan 8.250 nan 0.000 0.463 91 I N 4.886 125.456 120.570 -0.001 0.000 2.339 91 I HA 0.219 4.365 4.170 -0.040 0.000 0.290 91 I C -0.818 175.314 176.117 0.025 0.000 0.994 91 I CA -1.101 60.204 61.300 0.007 0.000 1.191 91 I CB 1.896 39.901 38.000 0.009 0.000 1.343 91 I HN 0.286 nan 8.210 nan 0.000 0.458 92 V N 6.962 126.900 119.914 0.039 0.000 2.378 92 V HA 0.297 4.393 4.120 -0.040 0.000 0.288 92 V C 0.097 176.251 176.094 0.100 0.000 1.016 92 V CA -0.976 61.363 62.300 0.065 0.000 0.840 92 V CB 1.490 33.358 31.823 0.075 0.000 0.994 92 V HN 0.628 nan 8.190 nan 0.000 0.431 93 K N 3.302 123.763 120.400 0.103 0.000 2.270 93 K HA 0.154 4.451 4.320 -0.040 0.000 0.276 93 K C -0.436 176.292 176.600 0.213 0.000 1.023 93 K CA -0.410 55.963 56.287 0.145 0.000 0.955 93 K CB 1.125 33.684 32.500 0.099 0.000 0.975 93 K HN 0.681 nan 8.250 nan 0.000 0.471 94 W N 4.049 125.408 121.300 0.098 0.000 2.253 94 W HA 0.015 4.641 4.660 -0.057 0.000 0.322 94 W C -0.383 176.213 176.519 0.129 0.000 1.342 94 W CA 0.168 57.583 57.345 0.116 0.000 1.218 94 W CB 0.443 29.979 29.460 0.128 0.000 1.205 94 W HN 0.444 nan 8.180 nan 0.000 0.551 95 D N 5.712 125.797 120.400 -0.525 0.000 2.593 95 D HA 0.146 4.762 4.640 -0.040 0.000 0.251 95 D C 1.231 176.981 176.300 -0.916 0.000 1.140 95 D CA -0.590 53.039 54.000 -0.618 0.000 0.855 95 D CB 1.344 42.000 40.800 -0.240 0.000 1.267 95 D HN 0.683 nan 8.370 nan 0.000 0.532 96 R N 2.325 122.161 120.500 -1.107 0.000 2.293 96 R HA -0.051 4.265 4.340 -0.040 0.000 0.219 96 R C -0.192 175.990 176.300 -0.198 0.000 1.091 96 R CA 0.831 56.528 56.100 -0.672 0.000 1.004 96 R CB 0.072 30.096 30.300 -0.460 0.000 0.865 96 R HN 0.173 nan 8.270 nan 0.000 0.469 97 D N 0.370 120.654 120.400 -0.193 0.000 2.340 97 D HA 0.142 4.758 4.640 -0.040 0.000 0.220 97 D C 0.560 176.837 176.300 -0.039 0.000 1.039 97 D CA 0.694 54.647 54.000 -0.079 0.000 0.866 97 D CB 0.261 41.016 40.800 -0.074 0.000 0.913 97 D HN 0.327 nan 8.370 nan 0.000 0.523 98 M N 0.000 119.579 119.600 -0.036 0.000 2.572 98 M HA 0.000 4.456 4.480 -0.040 0.000 0.227 98 M CA 0.000 55.310 55.300 0.016 0.000 0.988 98 M CB 0.000 32.604 32.600 0.006 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411