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 3fqu_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 0.000 176.116 176.000 0.193 0.000 1.003 1 Q CA 0.000 55.917 55.803 0.190 0.000 1.022 1 Q CB 0.000 28.829 28.738 0.151 0.000 1.108 2 R N 0.811 121.472 120.500 0.268 0.000 2.599 2 R HA 0.562 4.877 4.340 -0.042 0.000 0.295 2 R C -0.487 175.934 176.300 0.200 0.000 0.963 2 R CA -0.598 55.624 56.100 0.204 0.000 0.883 2 R CB 2.363 32.773 30.300 0.183 0.000 1.171 2 R HN 0.354 nan 8.270 nan 0.000 0.450 3 T N 3.266 117.896 114.554 0.127 0.000 2.909 3 T HA 0.346 4.671 4.350 -0.042 0.000 0.289 3 T C -2.335 172.381 174.700 0.026 0.000 1.005 3 T CA -2.025 60.111 62.100 0.059 0.000 1.084 3 T CB 0.887 69.795 68.868 0.068 0.000 0.975 3 T HN 0.245 nan 8.240 nan 0.000 0.509 4 P HA 0.253 nan 4.420 nan 0.000 0.271 4 P C -0.617 176.696 177.300 0.021 0.000 1.216 4 P CA -0.223 62.866 63.100 -0.018 0.000 0.771 4 P CB 0.391 31.926 31.700 -0.275 0.000 0.864 5 K N 2.733 123.177 120.400 0.072 0.000 2.185 5 K HA 0.503 4.798 4.320 -0.042 0.000 0.271 5 K C -0.028 176.602 176.600 0.049 0.000 1.013 5 K CA -0.410 55.912 56.287 0.057 0.000 0.943 5 K CB 0.576 33.116 32.500 0.068 0.000 0.998 5 K HN 0.433 nan 8.250 nan 0.000 0.468 6 I N 2.199 122.808 120.570 0.065 0.000 2.533 6 I HA 0.195 4.340 4.170 -0.042 0.000 0.290 6 I C -0.713 175.498 176.117 0.156 0.000 1.056 6 I CA -0.711 60.645 61.300 0.092 0.000 1.057 6 I CB 2.082 40.117 38.000 0.057 0.000 1.240 6 I HN 0.401 nan 8.210 nan 0.000 0.423 7 Q N 5.360 125.315 119.800 0.259 0.000 2.340 7 Q HA 0.616 4.930 4.340 -0.042 0.000 0.268 7 Q C -1.060 175.224 176.000 0.473 0.000 1.031 7 Q CA -0.903 55.098 55.803 0.329 0.000 0.804 7 Q CB 3.536 32.458 28.738 0.306 0.000 1.286 7 Q HN 0.584 nan 8.270 nan 0.000 0.448 8 V N 0.362 120.534 119.914 0.429 0.000 2.448 8 V HA 0.855 4.950 4.120 -0.042 0.000 0.295 8 V C -1.176 175.264 176.094 0.576 0.000 1.025 8 V CA -0.498 62.026 62.300 0.373 0.000 0.859 8 V CB 0.491 32.472 31.823 0.264 0.000 0.988 8 V HN 0.790 nan 8.190 nan 0.000 0.431 9 Y N 1.475 121.908 120.300 0.223 0.000 2.741 9 Y HA 0.832 5.359 4.550 -0.039 0.000 0.339 9 Y C -0.374 175.573 175.900 0.078 0.000 1.226 9 Y CA -0.689 57.606 58.100 0.325 0.000 1.072 9 Y CB 0.612 39.206 38.460 0.223 0.000 1.331 9 Y HN 0.886 nan 8.280 nan 0.000 0.453 10 S N 0.924 116.825 115.700 0.335 0.000 2.617 10 S HA 0.446 4.891 4.470 -0.042 0.000 0.283 10 S C 0.770 175.464 174.600 0.158 0.000 1.189 10 S CA -0.490 57.776 58.200 0.111 0.000 1.036 10 S CB 2.152 65.555 63.200 0.338 0.000 1.014 10 S HN 1.033 nan 8.310 nan 0.000 0.522 11 R N 0.646 121.163 120.500 0.028 0.000 2.075 11 R HA -0.029 4.286 4.340 -0.042 0.000 0.232 11 R C 0.081 176.209 176.300 -0.287 0.000 1.126 11 R CA 1.068 57.068 56.100 -0.166 0.000 0.963 11 R CB -0.143 29.948 30.300 -0.349 0.000 0.858 11 R HN 0.791 nan 8.270 nan 0.000 0.435 12 H N -0.275 118.921 119.070 0.210 0.000 2.670 12 H HA 0.351 4.880 4.556 -0.044 0.000 0.361 12 H C -2.358 173.084 175.328 0.190 0.000 1.169 12 H CA -2.884 53.266 56.048 0.169 0.000 1.198 12 H CB 1.155 31.005 29.762 0.146 0.000 1.700 12 H HN 0.013 nan 8.280 nan 0.000 0.542 13 P HA 0.002 nan 4.420 nan 0.000 0.264 13 P C -0.528 176.913 177.300 0.234 0.000 1.183 13 P CA 0.156 63.392 63.100 0.227 0.000 0.763 13 P CB 0.344 32.138 31.700 0.156 0.000 0.807 14 A N 3.575 126.561 122.820 0.275 0.000 2.401 14 A HA 0.282 4.577 4.320 -0.042 0.000 0.259 14 A C 0.050 177.727 177.584 0.155 0.000 1.103 14 A CA -0.093 52.109 52.037 0.275 0.000 0.789 14 A CB 0.069 19.382 19.000 0.522 0.000 1.035 14 A HN 0.545 nan 8.150 nan 0.000 0.491 15 E N 2.005 122.259 120.200 0.089 0.000 2.246 15 E HA 0.185 4.510 4.350 -0.042 0.000 0.266 15 E C -1.102 175.511 176.600 0.021 0.000 0.880 15 E CA -1.045 55.385 56.400 0.049 0.000 0.762 15 E CB 1.377 31.092 29.700 0.025 0.000 1.180 15 E HN 0.677 nan 8.360 nan 0.000 0.416 16 N N 1.067 119.788 118.700 0.035 0.000 2.454 16 N HA 0.077 4.792 4.740 -0.042 0.000 0.260 16 N C 0.975 176.479 175.510 -0.010 0.000 1.218 16 N CA 1.342 54.406 53.050 0.024 0.000 0.904 16 N CB 1.098 39.611 38.487 0.043 0.000 1.065 16 N HN 0.917 nan 8.380 nan 0.000 0.462 17 G N 1.134 109.911 108.800 -0.038 0.000 2.176 17 G HA2 -0.279 3.656 3.960 -0.042 0.000 0.253 17 G HA3 -0.279 3.656 3.960 -0.042 0.000 0.253 17 G C 0.209 175.064 174.900 -0.076 0.000 0.979 17 G CA 0.192 45.263 45.100 -0.048 0.000 0.641 17 G HN 0.595 nan 8.290 nan 0.000 0.530 18 K N 1.408 121.747 120.400 -0.101 0.000 2.323 18 K HA 0.569 4.864 4.320 -0.042 0.000 0.259 18 K C 0.884 177.378 176.600 -0.177 0.000 0.947 18 K CA 0.048 56.271 56.287 -0.106 0.000 0.819 18 K CB 1.066 33.526 32.500 -0.066 0.000 1.109 18 K HN 0.367 nan 8.250 nan 0.000 0.429 19 S N 3.021 118.614 115.700 -0.177 0.000 2.566 19 S HA 0.158 4.603 4.470 -0.042 0.000 0.280 19 S C 0.114 174.568 174.600 -0.242 0.000 1.343 19 S CA -0.383 57.665 58.200 -0.252 0.000 1.036 19 S CB 0.725 63.796 63.200 -0.216 0.000 0.866 19 S HN 0.777 nan 8.310 nan 0.000 0.526 20 N N -0.484 118.005 118.700 -0.351 0.000 3.378 20 N HA 0.501 5.216 4.740 -0.042 0.000 0.294 20 N C -2.223 173.127 175.510 -0.266 0.000 1.544 20 N CA -0.736 52.242 53.050 -0.119 0.000 0.872 20 N CB 0.887 39.320 38.487 -0.089 0.000 1.670 20 N HN 0.573 nan 8.380 nan 0.000 0.551 21 F N 0.965 121.066 119.950 0.252 0.000 2.529 21 F HA 0.505 5.013 4.527 -0.033 0.000 0.320 21 F C -0.068 175.642 175.800 -0.150 0.000 1.118 21 F CA -0.743 57.326 58.000 0.115 0.000 0.915 21 F CB 1.534 40.539 39.000 0.008 0.000 1.161 21 F HN 0.211 nan 8.300 nan 0.000 0.445 22 L N 4.715 125.685 121.223 -0.422 0.000 2.264 22 L HA 0.534 4.849 4.340 -0.042 0.000 0.289 22 L C -0.870 175.717 176.870 -0.471 0.000 1.044 22 L CA -0.133 54.107 54.840 -1.000 0.000 0.807 22 L CB 0.252 41.341 42.059 -1.617 0.000 1.192 22 L HN 0.463 nan 8.230 nan 0.000 0.425 23 N N 3.730 122.101 118.700 -0.549 0.000 2.361 23 N HA 0.418 5.132 4.740 -0.042 0.000 0.302 23 N C -1.429 173.867 175.510 -0.358 0.000 1.074 23 N CA -0.327 52.440 53.050 -0.471 0.000 0.850 23 N CB 1.881 39.773 38.487 -0.992 0.000 1.228 23 N HN 0.632 nan 8.380 nan 0.000 0.491 24 c N 3.651 122.229 118.600 -0.037 0.000 2.344 24 c HA 0.421 4.965 4.570 -0.042 0.000 0.326 24 c C -1.044 173.241 174.090 0.326 0.000 1.201 24 c CA -0.771 55.629 56.329 0.118 0.000 1.410 24 c CB -1.259 41.290 42.510 0.065 0.000 2.070 24 c HN 0.674 nan 8.230 nan 0.000 0.445 25 Y N 6.797 127.271 120.300 0.290 0.000 2.353 25 Y HA 0.581 5.105 4.550 -0.044 0.000 0.340 25 Y C -0.078 175.999 175.900 0.295 0.000 0.972 25 Y CA -0.552 57.756 58.100 0.347 0.000 1.157 25 Y CB 1.173 39.890 38.460 0.429 0.000 1.157 25 Y HN 0.670 nan 8.280 nan 0.000 0.495 26 V N 3.637 123.543 119.914 -0.014 0.000 2.513 26 V HA 0.948 5.042 4.120 -0.042 0.000 0.299 26 V C -0.495 175.621 176.094 0.038 0.000 1.035 26 V CA -0.250 62.048 62.300 -0.004 0.000 0.889 26 V CB 0.928 32.742 31.823 -0.015 0.000 0.988 26 V HN 0.848 nan 8.190 nan 0.000 0.440 27 S N 1.690 117.453 115.700 0.105 0.000 2.656 27 S HA 0.838 5.283 4.470 -0.042 0.000 0.273 27 S C 0.629 175.353 174.600 0.206 0.000 1.168 27 S CA 0.061 58.320 58.200 0.099 0.000 0.817 27 S CB 1.150 64.234 63.200 -0.193 0.000 1.146 27 S HN 2.654 nan 8.310 nan 0.000 0.475 28 G N 0.270 109.125 108.800 0.091 0.000 2.153 28 G HA2 -0.194 3.740 3.960 -0.042 0.000 0.252 28 G HA3 -0.194 3.740 3.960 -0.042 0.000 0.252 28 G C -0.202 174.782 174.900 0.140 0.000 0.994 28 G CA 0.720 45.873 45.100 0.089 0.000 0.698 28 G HN 1.681 nan 8.290 nan 0.000 0.521 29 F N -0.889 119.112 119.950 0.084 0.000 2.440 29 F HA 0.916 5.418 4.527 -0.040 0.000 0.328 29 F C 0.060 176.038 175.800 0.296 0.000 1.070 29 F CA -1.889 56.139 58.000 0.047 0.000 1.011 29 F CB 1.472 40.320 39.000 -0.255 0.000 1.226 29 F HN 0.184 nan 8.300 nan 0.000 0.491 30 H N 1.245 120.577 119.070 0.436 0.000 3.123 30 H HA 0.317 4.848 4.556 -0.042 0.000 0.346 30 H C -3.069 172.564 175.328 0.510 0.000 1.138 30 H CA -1.468 54.867 56.048 0.480 0.000 1.273 30 H CB 3.058 32.966 29.762 0.243 0.000 1.926 30 H HN 0.500 nan 8.280 nan 0.000 0.524 31 P HA 0.046 nan 4.420 nan 0.000 0.286 31 P C 0.623 178.023 177.300 0.167 0.000 1.293 31 P CA -0.104 63.081 63.100 0.141 0.000 0.770 31 P CB 0.947 32.709 31.700 0.104 0.000 1.206 32 S N -2.436 113.081 115.700 -0.305 0.000 2.470 32 S HA -0.014 4.431 4.470 -0.042 0.000 0.225 32 S C 0.527 175.118 174.600 -0.015 0.000 1.006 32 S CA 0.233 58.135 58.200 -0.498 0.000 0.934 32 S CB -0.866 61.506 63.200 -1.380 0.000 0.778 32 S HN 0.310 nan 8.310 nan 0.000 0.517 33 D N 1.685 122.058 120.400 -0.045 0.000 2.450 33 D HA 0.450 5.065 4.640 -0.042 0.000 0.247 33 D C -0.441 175.868 176.300 0.016 0.000 1.162 33 D CA 0.562 54.539 54.000 -0.038 0.000 0.879 33 D CB 0.690 41.446 40.800 -0.074 0.000 1.163 33 D HN 0.420 nan 8.370 nan 0.000 0.472 34 I N 0.817 121.371 120.570 -0.026 0.000 2.842 34 I HA 0.164 4.308 4.170 -0.042 0.000 0.297 34 I C -1.384 174.659 176.117 -0.123 0.000 1.380 34 I CA -0.706 60.546 61.300 -0.080 0.000 1.018 34 I CB 2.243 40.068 38.000 -0.293 0.000 1.311 34 I HN 0.150 nan 8.210 nan 0.000 0.439 35 E N 5.950 126.057 120.200 -0.155 0.000 2.145 35 E HA 0.625 4.950 4.350 -0.042 0.000 0.270 35 E C -1.983 174.444 176.600 -0.289 0.000 0.906 35 E CA -0.587 55.709 56.400 -0.173 0.000 0.761 35 E CB 1.894 31.524 29.700 -0.116 0.000 1.116 35 E HN 0.397 nan 8.360 nan 0.000 0.408 36 V N 4.860 124.505 119.914 -0.448 0.000 2.577 36 V HA 0.372 4.467 4.120 -0.042 0.000 0.303 36 V C -0.715 175.098 176.094 -0.469 0.000 1.042 36 V CA -0.899 61.015 62.300 -0.644 0.000 0.872 36 V CB 1.931 32.909 31.823 -1.408 0.000 0.998 36 V HN 0.728 nan 8.190 nan 0.000 0.423 37 D N 3.854 124.090 120.400 -0.272 0.000 2.457 37 D HA 0.607 5.222 4.640 -0.042 0.000 0.240 37 D C -0.768 175.469 176.300 -0.105 0.000 1.041 37 D CA -0.351 53.561 54.000 -0.147 0.000 0.861 37 D CB 2.990 43.738 40.800 -0.088 0.000 1.394 37 D HN 0.295 nan 8.370 nan 0.000 0.473 38 L N 1.592 122.784 121.223 -0.053 0.000 2.309 38 L HA 0.506 4.821 4.340 -0.042 0.000 0.282 38 L C -0.271 176.605 176.870 0.010 0.000 1.036 38 L CA -0.705 54.121 54.840 -0.023 0.000 0.806 38 L CB 1.131 43.172 42.059 -0.030 0.000 1.220 38 L HN 0.113 nan 8.230 nan 0.000 0.429 39 L N 3.345 124.590 121.223 0.037 0.000 2.346 39 L HA 0.567 4.882 4.340 -0.042 0.000 0.274 39 L C -0.405 176.490 176.870 0.041 0.000 1.007 39 L CA -0.699 54.159 54.840 0.029 0.000 0.818 39 L CB 2.165 44.228 42.059 0.007 0.000 1.284 39 L HN 0.525 nan 8.230 nan 0.000 0.424 40 K N 3.074 123.458 120.400 -0.026 0.000 2.450 40 K HA 0.290 4.585 4.320 -0.042 0.000 0.257 40 K C -0.431 176.061 176.600 -0.179 0.000 0.953 40 K CA -0.475 55.684 56.287 -0.213 0.000 0.844 40 K CB 0.749 33.194 32.500 -0.092 0.000 1.103 40 K HN 0.657 nan 8.250 nan 0.000 0.429 41 N N 3.257 121.822 118.700 -0.225 0.000 2.721 41 N HA -0.224 4.491 4.740 -0.042 0.000 0.249 41 N C 0.571 176.042 175.510 -0.066 0.000 1.072 41 N CA 1.532 54.508 53.050 -0.123 0.000 0.710 41 N CB -1.293 37.130 38.487 -0.106 0.000 0.993 41 N HN 1.119 nan 8.380 nan 0.000 0.547 42 G N -1.601 107.167 108.800 -0.053 0.000 2.225 42 G HA2 -0.320 3.614 3.960 -0.042 0.000 0.254 42 G HA3 -0.320 3.614 3.960 -0.042 0.000 0.254 42 G C -0.208 174.677 174.900 -0.024 0.000 0.988 42 G CA 0.613 45.696 45.100 -0.028 0.000 0.625 42 G HN 0.435 nan 8.290 nan 0.000 0.527 43 E N 0.435 120.619 120.200 -0.027 0.000 2.204 43 E HA 0.408 4.733 4.350 -0.042 0.000 0.276 43 E C 0.560 177.155 176.600 -0.009 0.000 0.974 43 E CA -0.899 55.491 56.400 -0.017 0.000 0.815 43 E CB 1.324 31.015 29.700 -0.015 0.000 1.119 43 E HN 0.462 nan 8.360 nan 0.000 0.393 44 R N 2.973 123.469 120.500 -0.007 0.000 2.484 44 R HA 0.096 4.411 4.340 -0.042 0.000 0.293 44 R C -0.029 176.276 176.300 0.009 0.000 1.023 44 R CA -0.038 56.061 56.100 -0.003 0.000 1.037 44 R CB 0.126 30.421 30.300 -0.009 0.000 0.951 44 R HN 0.464 nan 8.270 nan 0.000 0.418 45 I N 4.626 125.207 120.570 0.019 0.000 2.441 45 I HA -0.005 4.140 4.170 -0.042 0.000 0.287 45 I C 1.211 177.339 176.117 0.019 0.000 1.049 45 I CA -0.264 61.054 61.300 0.030 0.000 1.381 45 I CB 1.565 39.595 38.000 0.049 0.000 1.409 45 I HN 0.706 nan 8.210 nan 0.000 0.523 46 E N 4.562 124.773 120.200 0.018 0.000 2.086 46 E HA -0.085 4.240 4.350 -0.042 0.000 0.190 46 E C 1.258 177.863 176.600 0.008 0.000 0.975 46 E CA 0.809 57.216 56.400 0.012 0.000 0.813 46 E CB -0.022 29.685 29.700 0.011 0.000 0.768 46 E HN 0.606 nan 8.360 nan 0.000 0.457 47 K N 1.826 122.230 120.400 0.007 0.000 2.751 47 K HA 0.341 4.636 4.320 -0.042 0.000 0.252 47 K C -0.095 176.488 176.600 -0.028 0.000 1.277 47 K CA -0.056 56.228 56.287 -0.005 0.000 1.226 47 K CB -0.616 31.886 32.500 0.003 0.000 1.658 47 K HN -0.114 nan 8.250 nan 0.000 0.303 48 V N 1.794 121.689 119.914 -0.030 0.000 2.398 48 V HA 0.376 4.471 4.120 -0.042 0.000 0.286 48 V C -0.094 175.923 176.094 -0.129 0.000 1.026 48 V CA -0.881 61.382 62.300 -0.062 0.000 0.868 48 V CB 1.368 33.209 31.823 0.030 0.000 0.982 48 V HN 0.779 nan 8.190 nan 0.000 0.443 49 E N 2.659 122.623 120.200 -0.392 0.000 2.264 49 E HA 0.733 5.058 4.350 -0.042 0.000 0.260 49 E C -1.282 174.914 176.600 -0.673 0.000 0.961 49 E CA -0.819 55.248 56.400 -0.555 0.000 0.834 49 E CB 2.251 31.535 29.700 -0.695 0.000 1.230 49 E HN 0.979 nan 8.360 nan 0.000 0.412 50 H N -2.430 116.341 119.070 -0.499 0.000 2.980 50 H HA 0.439 4.968 4.556 -0.044 0.000 0.367 50 H C -0.767 174.494 175.328 -0.111 0.000 1.206 50 H CA -1.079 54.688 56.048 -0.469 0.000 1.126 50 H CB 0.810 29.895 29.762 -1.129 0.000 1.838 50 H HN 0.425 nan 8.280 nan 0.000 0.552 51 S N 0.719 116.516 115.700 0.162 0.000 2.596 51 S HA 0.078 4.523 4.470 -0.042 0.000 0.260 51 S C -0.236 174.450 174.600 0.144 0.000 1.336 51 S CA -0.627 57.664 58.200 0.152 0.000 0.993 51 S CB 0.350 63.667 63.200 0.195 0.000 0.923 51 S HN 0.681 nan 8.310 nan 0.000 0.567 52 D N 0.892 121.341 120.400 0.082 0.000 2.351 52 D HA 0.193 4.808 4.640 -0.042 0.000 0.251 52 D C 0.124 176.454 176.300 0.050 0.000 1.137 52 D CA -0.325 53.715 54.000 0.067 0.000 0.879 52 D CB 0.623 41.442 40.800 0.030 0.000 1.181 52 D HN 0.501 nan 8.370 nan 0.000 0.448 53 L N 2.307 123.562 121.223 0.053 0.000 2.601 53 L HA 0.006 4.321 4.340 -0.042 0.000 0.277 53 L C 0.256 177.109 176.870 -0.028 0.000 1.219 53 L CA 1.112 55.961 54.840 0.015 0.000 0.915 53 L CB 0.212 42.279 42.059 0.013 0.000 1.160 53 L HN 0.274 nan 8.230 nan 0.000 0.494 54 S N 3.592 119.161 115.700 -0.218 0.000 2.794 54 S HA 0.897 5.341 4.470 -0.042 0.000 0.299 54 S C -1.169 173.188 174.600 -0.404 0.000 1.179 54 S CA -0.390 57.586 58.200 -0.374 0.000 0.838 54 S CB 0.935 63.836 63.200 -0.498 0.000 1.206 54 S HN 0.562 nan 8.310 nan 0.000 0.523 55 F N -0.779 118.994 119.950 -0.294 0.000 2.686 55 F HA 0.817 5.319 4.527 -0.043 0.000 0.311 55 F C -0.311 175.532 175.800 0.072 0.000 1.128 55 F CA -0.925 56.974 58.000 -0.168 0.000 0.946 55 F CB 0.867 39.678 39.000 -0.314 0.000 1.336 55 F HN 0.383 nan 8.300 nan 0.000 0.457 56 S N 0.199 116.081 115.700 0.303 0.000 2.713 56 S HA 0.263 4.708 4.470 -0.042 0.000 0.277 56 S C 1.020 175.602 174.600 -0.030 0.000 1.168 56 S CA -0.450 57.831 58.200 0.135 0.000 0.994 56 S CB 1.335 64.592 63.200 0.095 0.000 1.054 56 S HN 0.854 nan 8.310 nan 0.000 0.555 57 K N 0.774 121.089 120.400 -0.141 0.000 2.280 57 K HA -0.132 4.163 4.320 -0.042 0.000 0.202 57 K C 0.565 176.870 176.600 -0.492 0.000 1.047 57 K CA 1.782 57.875 56.287 -0.323 0.000 0.942 57 K CB -0.364 32.005 32.500 -0.219 0.000 0.739 57 K HN 0.577 nan 8.250 nan 0.000 0.457 58 D N -0.794 119.442 120.400 -0.272 0.000 2.328 58 D HA -0.128 4.486 4.640 -0.042 0.000 0.226 58 D C -0.220 176.029 176.300 -0.085 0.000 1.066 58 D CA -0.016 53.871 54.000 -0.188 0.000 0.861 58 D CB -0.552 40.217 40.800 -0.051 0.000 0.912 58 D HN 0.583 nan 8.370 nan 0.000 0.521 59 W N 0.038 121.291 121.300 -0.078 0.000 1.828 59 W HA -0.295 4.339 4.660 -0.043 0.000 0.253 59 W C 0.462 176.747 176.519 -0.390 0.000 1.019 59 W CA 0.482 57.657 57.345 -0.282 0.000 0.447 59 W CB -2.420 26.834 29.460 -0.344 0.000 2.033 59 W HN 0.201 nan 8.180 nan 0.000 1.268 60 S N 0.815 116.485 115.700 -0.049 0.000 2.576 60 S HA 0.529 4.974 4.470 -0.042 0.000 0.276 60 S C -0.185 174.251 174.600 -0.273 0.000 1.339 60 S CA -0.494 57.630 58.200 -0.126 0.000 1.039 60 S CB 0.737 63.933 63.200 -0.007 0.000 0.902 60 S HN 0.070 nan 8.310 nan 0.000 0.516 61 F N 1.750 121.492 119.950 -0.348 0.000 2.370 61 F HA 0.563 5.065 4.527 -0.042 0.000 0.324 61 F C 0.256 175.715 175.800 -0.569 0.000 1.116 61 F CA -0.671 56.996 58.000 -0.555 0.000 1.123 61 F CB 0.837 39.273 39.000 -0.940 0.000 1.238 61 F HN 0.753 nan 8.300 nan 0.000 0.536 62 Y N -0.355 119.919 120.300 -0.043 0.000 2.553 62 Y HA 0.858 5.382 4.550 -0.043 0.000 0.347 62 Y C -1.961 174.069 175.900 0.217 0.000 1.019 62 Y CA -1.746 56.376 58.100 0.037 0.000 1.032 62 Y CB 1.291 39.748 38.460 -0.004 0.000 1.284 62 Y HN 0.456 nan 8.280 nan 0.000 0.466 63 L N 3.392 124.877 121.223 0.436 0.000 2.466 63 L HA 0.509 4.823 4.340 -0.042 0.000 0.258 63 L C -1.670 175.492 176.870 0.486 0.000 0.973 63 L CA -1.065 54.011 54.840 0.392 0.000 0.826 63 L CB 2.602 44.871 42.059 0.350 0.000 1.372 63 L HN 0.743 nan 8.230 nan 0.000 0.409 64 L N 2.137 123.632 121.223 0.453 0.000 2.287 64 L HA 0.548 4.862 4.340 -0.042 0.000 0.287 64 L C -1.333 175.746 176.870 0.349 0.000 1.022 64 L CA 0.069 55.206 54.840 0.495 0.000 0.814 64 L CB 0.873 43.182 42.059 0.416 0.000 1.217 64 L HN 0.263 nan 8.230 nan 0.000 0.420 65 Y N 5.354 125.824 120.300 0.283 0.000 2.361 65 Y HA 0.621 5.145 4.550 -0.043 0.000 0.332 65 Y C -0.592 175.411 175.900 0.172 0.000 1.101 65 Y CA -0.128 58.074 58.100 0.171 0.000 1.137 65 Y CB 1.413 39.909 38.460 0.059 0.000 1.207 65 Y HN 0.594 nan 8.280 nan 0.000 0.463 66 Y N -1.015 119.355 120.300 0.117 0.000 2.581 66 Y HA 0.766 5.290 4.550 -0.044 0.000 0.337 66 Y C -0.913 175.012 175.900 0.042 0.000 1.108 66 Y CA -1.232 56.882 58.100 0.024 0.000 1.033 66 Y CB 1.767 40.228 38.460 0.000 0.000 1.318 66 Y HN 0.553 nan 8.280 nan 0.000 0.459 67 T N 0.704 115.337 114.554 0.132 0.000 2.853 67 T HA 0.327 4.652 4.350 -0.042 0.000 0.311 67 T C -1.530 173.239 174.700 0.115 0.000 1.307 67 T CA -0.778 61.377 62.100 0.092 0.000 1.019 67 T CB 1.551 70.416 68.868 -0.004 0.000 1.264 67 T HN 0.799 nan 8.240 nan 0.000 0.497 68 E N 1.633 121.871 120.200 0.063 0.000 2.383 68 E HA 0.504 4.829 4.350 -0.042 0.000 0.264 68 E C -0.719 175.881 176.600 -0.000 0.000 1.050 68 E CA -0.147 56.168 56.400 -0.142 0.000 0.896 68 E CB 0.594 30.160 29.700 -0.224 0.000 0.982 68 E HN 0.443 nan 8.360 nan 0.000 0.424 69 F N -1.645 118.084 119.950 -0.369 0.000 2.713 69 F HA 0.444 4.932 4.527 -0.065 0.000 0.311 69 F C -1.427 174.173 175.800 -0.332 0.000 1.141 69 F CA -1.202 56.588 58.000 -0.349 0.000 0.939 69 F CB 1.176 39.834 39.000 -0.570 0.000 1.325 69 F HN 0.096 nan 8.300 nan 0.000 0.453 70 T N 3.383 117.564 114.554 -0.622 0.000 2.864 70 T HA 0.500 4.824 4.350 -0.042 0.000 0.310 70 T C -2.921 171.418 174.700 -0.602 0.000 1.040 70 T CA -1.202 60.519 62.100 -0.631 0.000 0.977 70 T CB 1.328 70.044 68.868 -0.254 0.000 0.976 70 T HN 0.363 nan 8.240 nan 0.000 0.459 71 P HA 0.217 nan 4.420 nan 0.000 0.265 71 P C 0.007 177.324 177.300 0.030 0.000 1.193 71 P CA 0.005 62.979 63.100 -0.210 0.000 0.765 71 P CB 0.441 32.121 31.700 -0.035 0.000 0.823 72 T N -1.879 112.795 114.554 0.200 0.000 2.838 72 T HA 0.337 4.662 4.350 -0.042 0.000 0.292 72 T C 0.829 175.620 174.700 0.152 0.000 1.113 72 T CA -0.708 61.473 62.100 0.136 0.000 1.008 72 T CB 1.375 70.311 68.868 0.113 0.000 1.259 72 T HN 0.238 nan 8.240 nan 0.000 0.520 73 E N 0.191 120.448 120.200 0.095 0.000 2.150 73 E HA -0.078 4.247 4.350 -0.042 0.000 0.193 73 E C 1.860 178.506 176.600 0.076 0.000 0.985 73 E CA 1.109 57.556 56.400 0.077 0.000 0.814 73 E CB -0.002 29.727 29.700 0.048 0.000 0.752 73 E HN 0.741 nan 8.360 nan 0.000 0.466 74 K N 0.056 120.500 120.400 0.073 0.000 2.308 74 K HA 0.092 4.387 4.320 -0.042 0.000 0.197 74 K C 0.188 176.816 176.600 0.046 0.000 1.049 74 K CA 0.185 56.502 56.287 0.050 0.000 0.991 74 K CB 0.401 32.920 32.500 0.032 0.000 0.836 74 K HN -0.146 nan 8.250 nan 0.000 0.500 75 D N 2.627 123.072 120.400 0.074 0.000 2.304 75 D HA 0.129 4.744 4.640 -0.042 0.000 0.250 75 D C -0.742 175.551 176.300 -0.011 0.000 1.107 75 D CA 0.077 54.069 54.000 -0.014 0.000 0.885 75 D CB 1.450 42.242 40.800 -0.012 0.000 1.192 75 D HN 0.178 nan 8.370 nan 0.000 0.436 76 E N 1.372 121.477 120.200 -0.159 0.000 2.166 76 E HA 0.327 4.651 4.350 -0.042 0.000 0.275 76 E C -0.861 175.588 176.600 -0.253 0.000 0.941 76 E CA -0.598 55.770 56.400 -0.054 0.000 0.784 76 E CB 1.304 30.997 29.700 -0.010 0.000 1.115 76 E HN 0.331 nan 8.360 nan 0.000 0.399 77 Y N 0.793 121.251 120.300 0.264 0.000 2.509 77 Y HA 0.722 5.294 4.550 0.038 0.000 0.341 77 Y C 0.164 176.174 175.900 0.183 0.000 1.038 77 Y CA -0.706 57.510 58.100 0.193 0.000 1.089 77 Y CB 2.203 40.757 38.460 0.157 0.000 1.241 77 Y HN 0.602 nan 8.280 nan 0.000 0.468 78 A N 0.447 123.407 122.820 0.233 0.000 2.586 78 A HA 0.659 4.954 4.320 -0.042 0.000 0.290 78 A C -1.922 175.711 177.584 0.081 0.000 1.086 78 A CA -0.753 51.377 52.037 0.156 0.000 0.665 78 A CB 1.041 20.101 19.000 0.099 0.000 1.279 78 A HN 0.833 nan 8.150 nan 0.000 0.423 79 c N 0.608 119.242 118.600 0.056 0.000 2.455 79 c HA 0.864 5.409 4.570 -0.042 0.000 0.320 79 c C -0.094 173.983 174.090 -0.021 0.000 1.226 79 c CA -0.452 55.877 56.329 -0.001 0.000 1.569 79 c CB 0.662 43.175 42.510 0.006 0.000 2.200 79 c HN 0.908 nan 8.230 nan 0.000 0.491 80 R N 4.633 125.096 120.500 -0.062 0.000 2.393 80 R HA 0.767 5.082 4.340 -0.042 0.000 0.315 80 R C -1.792 174.437 176.300 -0.118 0.000 0.952 80 R CA -0.327 55.733 56.100 -0.067 0.000 0.842 80 R CB 1.426 31.694 30.300 -0.054 0.000 1.163 80 R HN 0.657 nan 8.270 nan 0.000 0.450 81 V N 4.295 124.144 119.914 -0.108 0.000 2.540 81 V HA 0.419 4.514 4.120 -0.042 0.000 0.302 81 V C -0.623 175.411 176.094 -0.101 0.000 1.035 81 V CA -0.958 61.254 62.300 -0.147 0.000 0.873 81 V CB 1.830 33.556 31.823 -0.163 0.000 0.992 81 V HN 0.729 nan 8.190 nan 0.000 0.428 82 N N 2.269 120.906 118.700 -0.104 0.000 2.240 82 N HA 0.558 5.273 4.740 -0.042 0.000 0.302 82 N C -1.321 174.182 175.510 -0.012 0.000 1.106 82 N CA -0.429 52.590 53.050 -0.052 0.000 0.778 82 N CB 1.897 40.352 38.487 -0.054 0.000 1.431 82 N HN 0.927 nan 8.380 nan 0.000 0.479 83 H N 1.204 120.210 119.070 -0.106 0.000 3.014 83 H HA 0.175 4.705 4.556 -0.043 0.000 0.337 83 H C -0.049 175.255 175.328 -0.041 0.000 1.320 83 H CA -0.489 55.501 56.048 -0.098 0.000 1.128 83 H CB 1.657 31.347 29.762 -0.121 0.000 1.862 83 H HN 0.259 nan 8.280 nan 0.000 0.536 84 V N 2.575 122.182 119.914 -0.512 0.000 2.594 84 V HA -0.199 3.896 4.120 -0.042 0.000 0.253 84 V C 2.075 178.137 176.094 -0.055 0.000 1.069 84 V CA 2.997 65.149 62.300 -0.248 0.000 1.082 84 V CB -0.669 30.993 31.823 -0.269 0.000 0.680 84 V HN 0.889 nan 8.190 nan 0.000 0.469 85 T N -2.105 112.517 114.554 0.114 0.000 3.118 85 T HA 0.163 4.488 4.350 -0.042 0.000 0.260 85 T C 0.544 175.314 174.700 0.116 0.000 1.139 85 T CA 0.234 62.442 62.100 0.180 0.000 1.085 85 T CB -0.378 68.669 68.868 0.299 0.000 0.934 85 T HN 0.371 nan 8.240 nan 0.000 0.518 86 L N 1.431 122.710 121.223 0.093 0.000 2.307 86 L HA 0.423 4.738 4.340 -0.042 0.000 0.284 86 L C 1.199 178.084 176.870 0.024 0.000 1.023 86 L CA -0.776 54.096 54.840 0.053 0.000 0.810 86 L CB 1.879 43.965 42.059 0.045 0.000 1.231 86 L HN 0.031 nan 8.230 nan 0.000 0.423 87 S N 1.225 116.936 115.700 0.018 0.000 2.368 87 S HA -0.094 4.351 4.470 -0.042 0.000 0.224 87 S C 0.696 175.296 174.600 0.001 0.000 1.029 87 S CA 1.511 59.716 58.200 0.008 0.000 0.988 87 S CB -0.147 63.059 63.200 0.009 0.000 0.838 87 S HN 0.759 nan 8.310 nan 0.000 0.462 88 Q N 0.590 120.391 119.800 0.001 0.000 2.495 88 Q HA 0.653 4.968 4.340 -0.042 0.000 0.287 88 Q C -3.321 172.674 176.000 -0.008 0.000 1.078 88 Q CA -2.403 53.397 55.803 -0.005 0.000 0.793 88 Q CB -0.393 28.342 28.738 -0.004 0.000 1.459 88 Q HN 0.074 nan 8.270 nan 0.000 0.422 89 P HA 0.191 nan 4.420 nan 0.000 0.266 89 P C -0.984 176.306 177.300 -0.018 0.000 1.195 89 P CA 0.012 63.097 63.100 -0.024 0.000 0.768 89 P CB 0.553 32.235 31.700 -0.030 0.000 0.838 90 K N 3.316 123.702 120.400 -0.023 0.000 2.213 90 K HA 0.451 4.746 4.320 -0.042 0.000 0.270 90 K C -0.856 175.735 176.600 -0.015 0.000 1.002 90 K CA -0.486 55.793 56.287 -0.014 0.000 0.868 90 K CB 0.369 32.862 32.500 -0.013 0.000 1.093 90 K HN 0.391 nan 8.250 nan 0.000 0.454 91 I N 4.869 125.438 120.570 -0.001 0.000 2.362 91 I HA 0.234 4.379 4.170 -0.042 0.000 0.289 91 I C -0.852 175.280 176.117 0.026 0.000 0.994 91 I CA -1.126 60.178 61.300 0.007 0.000 1.158 91 I CB 1.922 39.927 38.000 0.008 0.000 1.315 91 I HN 0.289 nan 8.210 nan 0.000 0.451 92 V N 6.819 126.758 119.914 0.041 0.000 2.409 92 V HA 0.311 4.406 4.120 -0.042 0.000 0.291 92 V C 0.092 176.247 176.094 0.102 0.000 1.020 92 V CA -0.973 61.367 62.300 0.067 0.000 0.848 92 V CB 1.553 33.422 31.823 0.078 0.000 0.990 92 V HN 0.628 nan 8.190 nan 0.000 0.430 93 K N 3.233 123.696 120.400 0.104 0.000 2.270 93 K HA 0.164 4.459 4.320 -0.042 0.000 0.276 93 K C -0.458 176.271 176.600 0.216 0.000 1.023 93 K CA -0.410 55.965 56.287 0.146 0.000 0.955 93 K CB 1.068 33.628 32.500 0.100 0.000 0.975 93 K HN 0.683 nan 8.250 nan 0.000 0.471 94 W N 4.103 125.466 121.300 0.105 0.000 2.251 94 W HA 0.006 4.631 4.660 -0.059 0.000 0.327 94 W C -0.397 176.201 176.519 0.132 0.000 1.361 94 W CA 0.149 57.567 57.345 0.121 0.000 1.234 94 W CB 0.386 29.930 29.460 0.140 0.000 1.212 94 W HN 0.437 nan 8.180 nan 0.000 0.557 95 D N 5.860 125.946 120.400 -0.522 0.000 2.549 95 D HA 0.145 4.760 4.640 -0.042 0.000 0.251 95 D C 1.251 177.019 176.300 -0.887 0.000 1.153 95 D CA -0.592 53.048 54.000 -0.600 0.000 0.861 95 D CB 1.246 41.909 40.800 -0.229 0.000 1.207 95 D HN 0.677 nan 8.370 nan 0.000 0.543 96 R N 2.276 122.117 120.500 -1.098 0.000 2.293 96 R HA -0.042 4.273 4.340 -0.042 0.000 0.219 96 R C -0.246 175.940 176.300 -0.191 0.000 1.091 96 R CA 0.799 56.486 56.100 -0.688 0.000 1.004 96 R CB 0.087 30.097 30.300 -0.484 0.000 0.865 96 R HN 0.166 nan 8.270 nan 0.000 0.469 97 D N 0.271 120.560 120.400 -0.186 0.000 2.339 97 D HA 0.168 4.783 4.640 -0.042 0.000 0.217 97 D C 0.516 176.798 176.300 -0.030 0.000 1.050 97 D CA 0.602 54.559 54.000 -0.071 0.000 0.856 97 D CB 0.303 41.061 40.800 -0.070 0.000 0.922 97 D HN 0.313 nan 8.370 nan 0.000 0.518 98 M N 0.000 119.587 119.600 -0.022 0.000 2.572 98 M HA 0.000 4.455 4.480 -0.042 0.000 0.227 98 M CA 0.000 55.315 55.300 0.026 0.000 0.988 98 M CB 0.000 32.608 32.600 0.014 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411