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 3bew_1_E DATA FIRST_RESID 0 DATA SEQUENCE MDLTPKVQVY SRFPASAGTK NVLNcFAAGF HPPKISITLM KDGVPMEGAQ DATA SEQUENCE YSDMSFNDDW TFQRLVHADF TPSSGSTYAc KVEHETLKEP QVYKWDPEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 D N 3.955 124.422 120.400 0.111 0.000 7.932 1 D HA -0.081 4.559 4.640 0.000 0.000 0.126 1 D C -1.032 175.385 176.300 0.194 0.000 1.199 1 D CA 1.304 55.439 54.000 0.224 0.000 0.846 1 D CB -0.381 40.525 40.800 0.176 0.000 1.666 1 D HN 0.370 nan 8.370 nan 0.000 0.958 2 L N 1.505 122.876 121.223 0.246 0.000 2.330 2 L HA 0.481 4.821 4.340 0.000 0.000 0.271 2 L C 0.960 177.963 176.870 0.222 0.000 1.013 2 L CA -0.968 53.988 54.840 0.194 0.000 0.816 2 L CB 1.850 44.003 42.059 0.156 0.000 1.287 2 L HN 0.083 nan 8.230 nan 0.000 0.435 3 T N 1.904 116.553 114.554 0.159 0.000 2.897 3 T HA 0.291 4.641 4.350 0.000 0.000 0.294 3 T C -2.445 172.301 174.700 0.077 0.000 1.004 3 T CA -1.023 61.152 62.100 0.126 0.000 1.106 3 T CB 0.956 69.890 68.868 0.110 0.000 0.949 3 T HN 0.264 nan 8.240 nan 0.000 0.520 4 P HA 0.241 nan 4.420 nan 0.000 0.267 4 P C -0.998 176.290 177.300 -0.020 0.000 1.209 4 P CA -0.335 62.728 63.100 -0.062 0.000 0.763 4 P CB 0.363 31.863 31.700 -0.334 0.000 0.816 5 K N 2.563 122.958 120.400 -0.009 0.000 2.262 5 K HA 0.412 4.732 4.320 0.000 0.000 0.282 5 K C -0.635 175.885 176.600 -0.133 0.000 1.066 5 K CA -0.356 55.915 56.287 -0.028 0.000 0.901 5 K CB 0.630 33.139 32.500 0.016 0.000 1.089 5 K HN 0.145 nan 8.250 nan 0.000 0.476 6 V N 3.713 123.464 119.914 -0.272 0.000 2.495 6 V HA 0.402 4.522 4.120 0.000 0.000 0.298 6 V C -0.346 175.564 176.094 -0.305 0.000 1.031 6 V CA -0.871 61.150 62.300 -0.465 0.000 0.871 6 V CB 1.670 32.852 31.823 -1.068 0.000 0.988 6 V HN 0.661 nan 8.190 nan 0.000 0.432 7 Q N 2.228 122.004 119.800 -0.040 0.000 2.413 7 Q HA 0.820 5.160 4.340 0.000 0.000 0.276 7 Q C -1.645 174.524 176.000 0.280 0.000 1.099 7 Q CA -0.796 55.087 55.803 0.133 0.000 0.814 7 Q CB 3.086 31.924 28.738 0.167 0.000 1.379 7 Q HN 0.571 nan 8.270 nan 0.000 0.436 8 V N 2.244 122.378 119.914 0.367 0.000 2.577 8 V HA 0.614 4.734 4.120 0.000 0.000 0.303 8 V C -1.413 175.025 176.094 0.573 0.000 1.042 8 V CA -0.804 61.709 62.300 0.354 0.000 0.872 8 V CB 0.862 32.855 31.823 0.283 0.000 0.998 8 V HN 0.757 nan 8.190 nan 0.000 0.423 9 Y N 1.411 121.800 120.300 0.149 0.000 2.656 9 Y HA 0.832 5.383 4.550 0.001 0.000 0.334 9 Y C -0.308 175.594 175.900 0.004 0.000 1.179 9 Y CA -1.395 56.849 58.100 0.240 0.000 1.050 9 Y CB 1.072 39.624 38.460 0.154 0.000 1.308 9 Y HN 0.591 nan 8.280 nan 0.000 0.456 10 S N 0.520 116.356 115.700 0.226 0.000 2.638 10 S HA 0.536 5.006 4.470 0.000 0.000 0.298 10 S C 0.694 175.301 174.600 0.012 0.000 1.111 10 S CA -0.659 57.533 58.200 -0.014 0.000 1.027 10 S CB 2.352 65.663 63.200 0.186 0.000 1.064 10 S HN 0.939 nan 8.310 nan 0.000 0.525 11 R N 0.876 121.271 120.500 -0.176 0.000 2.073 11 R HA 0.142 4.482 4.340 0.000 0.000 0.234 11 R C -0.450 175.594 176.300 -0.427 0.000 1.134 11 R CA 1.301 57.163 56.100 -0.397 0.000 0.952 11 R CB -0.793 29.081 30.300 -0.710 0.000 0.850 11 R HN 0.698 nan 8.270 nan 0.000 0.433 12 F N 0.983 120.974 119.950 0.067 0.000 2.483 12 F HA 0.482 5.010 4.527 0.001 0.000 0.329 12 F C -1.766 174.096 175.800 0.103 0.000 1.064 12 F CA -3.113 54.922 58.000 0.059 0.000 0.986 12 F CB 1.025 40.033 39.000 0.012 0.000 1.218 12 F HN -0.042 nan 8.300 nan 0.000 0.484 13 P HA 0.069 nan 4.420 nan 0.000 0.263 13 P C -0.765 176.638 177.300 0.171 0.000 1.195 13 P CA -0.047 63.181 63.100 0.214 0.000 0.762 13 P CB 0.374 32.158 31.700 0.141 0.000 0.799 14 A N 3.809 126.756 122.820 0.211 0.000 2.371 14 A HA 0.543 4.863 4.320 0.000 0.000 0.257 14 A C 0.488 177.839 177.584 -0.389 0.000 1.089 14 A CA 0.043 52.127 52.037 0.079 0.000 0.794 14 A CB -0.039 19.242 19.000 0.469 0.000 1.029 14 A HN 0.637 nan 8.150 nan 0.000 0.488 15 S N 0.207 115.528 115.700 -0.632 0.000 2.618 15 S HA 0.768 5.239 4.470 0.000 0.000 0.277 15 S C -0.228 173.853 174.600 -0.866 0.000 1.138 15 S CA -0.252 57.412 58.200 -0.893 0.000 0.844 15 S CB 1.258 64.225 63.200 -0.389 0.000 1.127 15 S HN 1.953 nan 8.310 nan 0.000 0.474 16 A N 0.364 122.803 122.820 -0.634 0.000 2.520 16 A HA 0.544 4.864 4.320 0.000 0.000 0.245 16 A C 1.535 179.050 177.584 -0.115 0.000 1.072 16 A CA 0.312 52.259 52.037 -0.150 0.000 0.761 16 A CB -1.451 17.594 19.000 0.075 0.000 1.004 16 A HN 2.557 nan 8.150 nan 0.000 0.499 17 G N 2.351 111.117 108.800 -0.058 0.000 2.175 17 G HA2 -0.213 3.747 3.960 0.000 0.000 0.265 17 G HA3 -0.213 3.747 3.960 0.000 0.000 0.265 17 G C 0.347 175.187 174.900 -0.099 0.000 0.979 17 G CA 0.780 45.846 45.100 -0.056 0.000 0.663 17 G HN 1.260 nan 8.290 nan 0.000 0.533 18 T N 1.153 115.614 114.554 -0.155 0.000 2.779 18 T HA 0.501 4.851 4.350 0.000 0.000 0.280 18 T C 0.426 175.018 174.700 -0.179 0.000 0.987 18 T CA -0.607 61.396 62.100 -0.162 0.000 0.966 18 T CB 1.589 70.345 68.868 -0.187 0.000 0.933 18 T HN 0.374 nan 8.240 nan 0.000 0.442 19 K N 3.128 123.448 120.400 -0.133 0.000 2.469 19 K HA 0.217 4.538 4.320 0.000 0.000 0.274 19 K C 0.409 176.990 176.600 -0.030 0.000 0.983 19 K CA 0.042 56.268 56.287 -0.102 0.000 0.974 19 K CB 0.270 32.747 32.500 -0.038 0.000 0.913 19 K HN 0.442 nan 8.250 nan 0.000 0.493 20 N N -0.149 118.545 118.700 -0.010 0.000 3.378 20 N HA 0.389 5.129 4.740 0.000 0.000 0.294 20 N C -2.073 173.564 175.510 0.212 0.000 1.544 20 N CA -0.520 52.620 53.050 0.150 0.000 0.872 20 N CB 1.595 40.066 38.487 -0.025 0.000 1.670 20 N HN 0.137 nan 8.380 nan 0.000 0.551 21 V N 1.525 121.559 119.914 0.200 0.000 2.686 21 V HA 0.505 4.625 4.120 0.000 0.000 0.306 21 V C -0.677 175.354 176.094 -0.106 0.000 1.065 21 V CA -0.737 61.622 62.300 0.099 0.000 0.894 21 V CB 1.765 33.553 31.823 -0.058 0.000 1.004 21 V HN 0.565 nan 8.190 nan 0.000 0.424 22 L N 4.706 125.638 121.223 -0.484 0.000 2.307 22 L HA 0.677 5.017 4.340 0.000 0.000 0.282 22 L C -0.351 176.163 176.870 -0.593 0.000 1.051 22 L CA 0.346 54.657 54.840 -0.881 0.000 0.804 22 L CB 1.280 42.400 42.059 -1.564 0.000 1.197 22 L HN 0.650 nan 8.230 nan 0.000 0.431 23 N N 3.343 121.644 118.700 -0.665 0.000 2.284 23 N HA 0.428 5.168 4.740 0.000 0.000 0.300 23 N C -1.577 173.626 175.510 -0.511 0.000 1.047 23 N CA -0.313 52.339 53.050 -0.663 0.000 0.821 23 N CB 1.878 39.608 38.487 -1.262 0.000 1.337 23 N HN 0.617 nan 8.380 nan 0.000 0.482 24 c N 3.651 122.099 118.600 -0.254 0.000 2.344 24 c HA 0.575 5.145 4.570 0.000 0.000 0.326 24 c C -1.105 173.046 174.090 0.102 0.000 1.201 24 c CA -0.864 55.425 56.329 -0.066 0.000 1.410 24 c CB -1.197 41.264 42.510 -0.083 0.000 2.070 24 c HN 0.616 nan 8.230 nan 0.000 0.445 25 F N 5.407 125.392 119.950 0.057 0.000 2.427 25 F HA 0.735 5.262 4.527 0.000 0.000 0.346 25 F C 0.063 175.894 175.800 0.051 0.000 1.120 25 F CA -0.638 57.422 58.000 0.101 0.000 1.033 25 F CB 1.378 40.509 39.000 0.219 0.000 1.126 25 F HN 0.798 nan 8.300 nan 0.000 0.462 26 A N 4.788 127.326 122.820 -0.470 0.000 2.318 26 A HA 0.951 5.271 4.320 0.000 0.000 0.317 26 A C -1.257 176.061 177.584 -0.443 0.000 1.159 26 A CA -0.007 51.806 52.037 -0.374 0.000 0.799 26 A CB 0.809 19.675 19.000 -0.223 0.000 1.194 26 A HN 1.287 nan 8.150 nan 0.000 0.479 27 A N 0.763 123.422 122.820 -0.268 0.000 2.569 27 A HA 0.828 5.149 4.320 0.000 0.000 0.290 27 A C 0.711 178.323 177.584 0.046 0.000 1.136 27 A CA -0.062 51.871 52.037 -0.173 0.000 0.710 27 A CB 0.629 19.455 19.000 -0.291 0.000 1.303 27 A HN 2.678 nan 8.150 nan 0.000 0.413 28 G N -1.044 107.748 108.800 -0.014 0.000 2.160 28 G HA2 -0.071 3.889 3.960 0.000 0.000 0.251 28 G HA3 -0.071 3.889 3.960 0.000 0.000 0.251 28 G C -0.089 174.884 174.900 0.122 0.000 1.008 28 G CA 0.930 46.053 45.100 0.038 0.000 0.724 28 G HN 2.068 nan 8.290 nan 0.000 0.514 29 F N -1.369 118.620 119.950 0.065 0.000 2.556 29 F HA 0.917 5.444 4.527 0.000 0.000 0.327 29 F C -0.231 175.754 175.800 0.308 0.000 1.059 29 F CA -1.728 56.313 58.000 0.067 0.000 0.953 29 F CB 1.586 40.446 39.000 -0.232 0.000 1.227 29 F HN 0.240 nan 8.300 nan 0.000 0.478 30 H N 0.839 120.214 119.070 0.509 0.000 3.129 30 H HA 0.448 5.005 4.556 0.001 0.000 0.342 30 H C -3.123 172.479 175.328 0.458 0.000 1.092 30 H CA -1.688 54.633 56.048 0.456 0.000 1.310 30 H CB 2.619 32.558 29.762 0.297 0.000 1.932 30 H HN 0.450 nan 8.280 nan 0.000 0.507 31 P HA 0.131 nan 4.420 nan 0.000 0.275 31 P C -2.216 175.018 177.300 -0.109 0.000 1.266 31 P CA -1.496 61.337 63.100 -0.445 0.000 0.793 31 P CB 0.573 32.104 31.700 -0.282 0.000 1.074 32 P HA -0.111 nan 4.420 nan 0.000 0.223 32 P C 0.433 177.722 177.300 -0.018 0.000 1.151 32 P CA 1.164 63.961 63.100 -0.505 0.000 0.787 32 P CB 0.122 31.098 31.700 -1.206 0.000 0.788 33 K N 1.297 121.654 120.400 -0.073 0.000 2.419 33 K HA 0.132 4.452 4.320 0.000 0.000 0.282 33 K C -0.534 176.080 176.600 0.023 0.000 1.056 33 K CA 0.245 56.506 56.287 -0.042 0.000 1.035 33 K CB -0.371 32.073 32.500 -0.093 0.000 0.921 33 K HN 0.112 nan 8.250 nan 0.000 0.472 34 I N 2.188 122.759 120.570 0.003 0.000 2.787 34 I HA 0.091 4.261 4.170 0.000 0.000 0.294 34 I C -1.321 174.773 176.117 -0.038 0.000 1.365 34 I CA -0.363 60.916 61.300 -0.036 0.000 1.029 34 I CB 2.394 40.206 38.000 -0.313 0.000 1.313 34 I HN 0.477 nan 8.210 nan 0.000 0.431 35 S N 7.074 122.756 115.700 -0.031 0.000 2.449 35 S HA 0.704 5.175 4.470 0.000 0.000 0.310 35 S C -0.746 173.862 174.600 0.013 0.000 1.096 35 S CA -0.435 57.763 58.200 -0.003 0.000 1.095 35 S CB 0.848 64.044 63.200 -0.005 0.000 1.007 35 S HN 0.349 nan 8.310 nan 0.000 0.474 36 I N 3.301 123.917 120.570 0.076 0.000 2.468 36 I HA 0.343 4.513 4.170 0.000 0.000 0.285 36 I C -0.633 175.559 176.117 0.125 0.000 1.039 36 I CA -0.381 60.962 61.300 0.071 0.000 1.074 36 I CB 2.263 40.291 38.000 0.046 0.000 1.228 36 I HN 0.397 nan 8.210 nan 0.000 0.436 37 T N 6.657 121.254 114.554 0.071 0.000 2.840 37 T HA 0.518 4.868 4.350 0.000 0.000 0.287 37 T C -0.195 174.514 174.700 0.014 0.000 0.991 37 T CA -0.533 61.606 62.100 0.065 0.000 0.964 37 T CB 1.382 70.291 68.868 0.069 0.000 0.954 37 T HN 0.263 nan 8.240 nan 0.000 0.438 38 L N 4.221 125.422 121.223 -0.036 0.000 2.367 38 L HA 0.469 4.809 4.340 0.000 0.000 0.275 38 L C 0.260 177.120 176.870 -0.017 0.000 1.129 38 L CA -0.126 54.677 54.840 -0.061 0.000 0.839 38 L CB 0.305 42.271 42.059 -0.155 0.000 1.133 38 L HN 0.376 nan 8.230 nan 0.000 0.453 39 M N 4.092 123.700 119.600 0.012 0.000 2.395 39 M HA 0.398 4.879 4.480 0.000 0.000 0.307 39 M C -0.780 175.535 176.300 0.026 0.000 1.091 39 M CA -0.578 54.736 55.300 0.022 0.000 0.919 39 M CB 2.173 34.788 32.600 0.025 0.000 1.662 39 M HN 0.432 nan 8.290 nan 0.000 0.440 40 K N 2.562 122.948 120.400 -0.023 0.000 2.394 40 K HA 0.254 4.574 4.320 0.000 0.000 0.260 40 K C -0.783 175.726 176.600 -0.153 0.000 0.967 40 K CA -0.139 56.045 56.287 -0.172 0.000 0.855 40 K CB 0.831 33.267 32.500 -0.107 0.000 1.101 40 K HN 0.721 nan 8.250 nan 0.000 0.433 41 D N 3.622 123.906 120.400 -0.192 0.000 2.737 41 D HA -0.213 4.428 4.640 0.000 0.000 0.233 41 D C 0.655 176.922 176.300 -0.054 0.000 1.155 41 D CA 1.674 55.608 54.000 -0.109 0.000 0.667 41 D CB -1.157 39.583 40.800 -0.101 0.000 1.060 41 D HN 1.111 nan 8.370 nan 0.000 0.427 42 G N -2.304 106.473 108.800 -0.038 0.000 2.176 42 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 42 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 42 G C 0.295 175.190 174.900 -0.010 0.000 0.979 42 G CA 0.254 45.344 45.100 -0.016 0.000 0.641 42 G HN 0.609 nan 8.290 nan 0.000 0.530 43 V N 1.446 121.352 119.914 -0.014 0.000 2.435 43 V HA 0.524 4.644 4.120 0.000 0.000 0.290 43 V C -1.888 174.210 176.094 0.006 0.000 1.030 43 V CA -1.974 60.325 62.300 -0.002 0.000 0.881 43 V CB 1.853 33.676 31.823 -0.001 0.000 0.983 43 V HN 0.061 nan 8.190 nan 0.000 0.445 44 P HA 0.123 nan 4.420 nan 0.000 0.264 44 P C -0.248 177.064 177.300 0.020 0.000 1.193 44 P CA 0.348 63.459 63.100 0.018 0.000 0.763 44 P CB 0.308 32.023 31.700 0.024 0.000 0.810 45 M N 1.981 121.590 119.600 0.015 0.000 2.255 45 M HA 0.131 4.611 4.480 0.000 0.000 0.336 45 M C 1.587 177.893 176.300 0.010 0.000 1.135 45 M CA 0.332 55.643 55.300 0.018 0.000 1.145 45 M CB 0.719 33.319 32.600 -0.000 0.000 1.473 45 M HN 0.438 nan 8.290 nan 0.000 0.462 46 E N 1.275 121.485 120.200 0.018 0.000 2.127 46 E HA 0.034 4.384 4.350 0.000 0.000 0.191 46 E C 1.321 177.924 176.600 0.006 0.000 0.964 46 E CA 0.354 56.764 56.400 0.018 0.000 0.832 46 E CB 0.200 29.916 29.700 0.025 0.000 0.790 46 E HN 0.960 nan 8.360 nan 0.000 0.465 47 G N 0.660 109.452 108.800 -0.012 0.000 3.424 47 G HA2 0.342 4.302 3.960 0.000 0.000 0.263 47 G HA3 0.342 4.302 3.960 0.000 0.000 0.263 47 G C 0.013 174.855 174.900 -0.096 0.000 1.310 47 G CA 0.170 45.250 45.100 -0.034 0.000 1.089 47 G HN 0.242 nan 8.290 nan 0.000 0.534 48 A N 0.158 122.921 122.820 -0.095 0.000 2.477 48 A HA 0.553 4.874 4.320 0.000 0.000 0.246 48 A C 0.270 177.726 177.584 -0.212 0.000 1.078 48 A CA 0.095 51.995 52.037 -0.228 0.000 0.770 48 A CB 0.419 19.288 19.000 -0.219 0.000 1.011 48 A HN 0.475 nan 8.150 nan 0.000 0.494 49 Q N 0.375 119.901 119.800 -0.457 0.000 2.365 49 Q HA 0.544 4.885 4.340 0.000 0.000 0.269 49 Q C -1.895 173.895 176.000 -0.349 0.000 1.061 49 Q CA -0.337 55.290 55.803 -0.293 0.000 0.816 49 Q CB 2.248 30.750 28.738 -0.394 0.000 1.325 49 Q HN 0.730 nan 8.270 nan 0.000 0.446 50 Y N 0.257 120.526 120.300 -0.052 0.000 2.364 50 Y HA 0.271 4.821 4.550 0.000 0.000 0.340 50 Y C 0.285 176.222 175.900 0.061 0.000 0.975 50 Y CA -0.891 57.218 58.100 0.015 0.000 1.089 50 Y CB 1.927 40.392 38.460 0.008 0.000 1.192 50 Y HN 0.576 nan 8.280 nan 0.000 0.454 51 S N 0.778 116.607 115.700 0.214 0.000 2.576 51 S HA 0.230 4.700 4.470 0.000 0.000 0.276 51 S C -0.539 174.167 174.600 0.177 0.000 1.339 51 S CA -1.025 57.285 58.200 0.183 0.000 1.039 51 S CB 0.376 63.684 63.200 0.180 0.000 0.902 51 S HN 0.581 nan 8.310 nan 0.000 0.516 52 D N 1.626 122.109 120.400 0.138 0.000 2.382 52 D HA 0.250 4.890 4.640 0.000 0.000 0.240 52 D C 0.033 176.420 176.300 0.145 0.000 1.146 52 D CA -0.332 53.741 54.000 0.122 0.000 0.897 52 D CB 0.174 41.030 40.800 0.092 0.000 1.197 52 D HN 0.462 nan 8.370 nan 0.000 0.432 53 M N 2.154 121.846 119.600 0.154 0.000 2.269 53 M HA 0.144 4.624 4.480 0.000 0.000 0.350 53 M C -0.368 176.089 176.300 0.261 0.000 1.429 53 M CA 0.615 56.043 55.300 0.214 0.000 1.063 53 M CB -0.206 32.502 32.600 0.180 0.000 1.841 53 M HN 0.347 nan 8.290 nan 0.000 0.455 54 S N 4.214 120.097 115.700 0.306 0.000 2.638 54 S HA 0.925 5.395 4.470 0.000 0.000 0.274 54 S C -1.506 173.219 174.600 0.208 0.000 1.157 54 S CA -0.769 57.524 58.200 0.154 0.000 0.826 54 S CB 0.838 64.060 63.200 0.037 0.000 1.139 54 S HN 0.600 nan 8.310 nan 0.000 0.474 55 F N 0.337 120.264 119.950 -0.039 0.000 2.685 55 F HA 0.678 5.205 4.527 0.001 0.000 0.315 55 F C -0.336 175.367 175.800 -0.162 0.000 1.126 55 F CA -1.127 56.741 58.000 -0.218 0.000 0.950 55 F CB 0.521 39.172 39.000 -0.583 0.000 1.360 55 F HN 0.414 nan 8.300 nan 0.000 0.469 56 N N 0.246 118.982 118.700 0.061 0.000 2.604 56 N HA 0.171 4.911 4.740 0.000 0.000 0.297 56 N C 0.076 175.545 175.510 -0.069 0.000 1.266 56 N CA -0.365 52.663 53.050 -0.037 0.000 0.961 56 N CB 0.743 39.211 38.487 -0.032 0.000 1.166 56 N HN 0.691 nan 8.380 nan 0.000 0.601 57 D N 0.339 120.639 120.400 -0.168 0.000 2.182 57 D HA -0.161 4.480 4.640 0.000 0.000 0.201 57 D C 0.698 176.721 176.300 -0.462 0.000 0.986 57 D CA 1.300 55.117 54.000 -0.306 0.000 0.847 57 D CB -0.234 40.433 40.800 -0.221 0.000 0.942 57 D HN 0.594 nan 8.370 nan 0.000 0.467 58 D N -1.606 118.630 120.400 -0.274 0.000 2.324 58 D HA -0.118 4.522 4.640 0.000 0.000 0.235 58 D C 0.347 176.576 176.300 -0.118 0.000 1.095 58 D CA -0.210 53.660 54.000 -0.217 0.000 0.871 58 D CB -0.839 39.916 40.800 -0.076 0.000 0.906 58 D HN 0.403 nan 8.370 nan 0.000 0.522 59 W N -0.449 120.799 121.300 -0.088 0.000 2.062 59 W HA -0.291 4.369 4.660 0.000 0.000 0.257 59 W C 0.306 176.573 176.519 -0.421 0.000 1.024 59 W CA 0.595 57.758 57.345 -0.303 0.000 0.471 59 W CB -2.578 26.687 29.460 -0.325 0.000 2.039 59 W HN 0.195 nan 8.180 nan 0.000 1.321 60 T N -0.712 113.809 114.554 -0.055 0.000 2.907 60 T HA 0.498 4.848 4.350 0.000 0.000 0.298 60 T C -0.072 174.482 174.700 -0.243 0.000 1.017 60 T CA -0.458 61.586 62.100 -0.094 0.000 1.118 60 T CB 0.994 69.853 68.868 -0.015 0.000 0.948 60 T HN 0.004 nan 8.240 nan 0.000 0.531 61 F N 1.679 121.436 119.950 -0.322 0.000 2.378 61 F HA 0.483 5.010 4.527 0.000 0.000 0.319 61 F C 1.005 176.358 175.800 -0.745 0.000 1.155 61 F CA -0.402 57.297 58.000 -0.502 0.000 1.157 61 F CB 1.105 39.664 39.000 -0.735 0.000 1.252 61 F HN 0.762 nan 8.300 nan 0.000 0.550 62 Q N 0.763 120.466 119.800 -0.161 0.000 2.462 62 Q HA 0.688 5.028 4.340 0.000 0.000 0.285 62 Q C -1.454 174.649 176.000 0.172 0.000 1.035 62 Q CA -1.376 54.392 55.803 -0.059 0.000 0.799 62 Q CB 3.023 31.746 28.738 -0.025 0.000 1.452 62 Q HN 0.711 nan 8.270 nan 0.000 0.404 63 R N 1.272 121.886 120.500 0.189 0.000 2.566 63 R HA 0.564 4.904 4.340 0.000 0.000 0.271 63 R C -2.176 174.279 176.300 0.259 0.000 1.071 63 R CA -0.780 55.473 56.100 0.255 0.000 0.915 63 R CB 1.817 32.290 30.300 0.287 0.000 1.228 63 R HN 0.761 nan 8.270 nan 0.000 0.449 64 L N 4.451 125.875 121.223 0.335 0.000 2.317 64 L HA 0.630 4.971 4.340 0.000 0.000 0.281 64 L C -1.522 175.429 176.870 0.136 0.000 1.024 64 L CA -0.408 54.625 54.840 0.321 0.000 0.810 64 L CB 2.050 44.280 42.059 0.285 0.000 1.240 64 L HN 0.437 nan 8.230 nan 0.000 0.427 65 V N 5.185 125.106 119.914 0.012 0.000 2.540 65 V HA 0.603 4.723 4.120 0.000 0.000 0.302 65 V C -0.703 175.291 176.094 -0.166 0.000 1.035 65 V CA -0.530 61.639 62.300 -0.218 0.000 0.873 65 V CB 1.384 32.962 31.823 -0.409 0.000 0.992 65 V HN 0.983 nan 8.190 nan 0.000 0.428 66 H N 2.556 121.431 119.070 -0.326 0.000 2.930 66 H HA 0.899 5.456 4.556 0.000 0.000 0.371 66 H C -1.098 174.071 175.328 -0.264 0.000 1.169 66 H CA -0.921 54.944 56.048 -0.305 0.000 1.157 66 H CB 2.228 31.832 29.762 -0.262 0.000 1.789 66 H HN 0.784 nan 8.280 nan 0.000 0.547 67 A N 2.511 125.176 122.820 -0.259 0.000 2.449 67 A HA 0.401 4.721 4.320 0.000 0.000 0.302 67 A C -1.075 176.462 177.584 -0.078 0.000 1.048 67 A CA -0.896 51.014 52.037 -0.212 0.000 0.708 67 A CB 1.355 20.231 19.000 -0.207 0.000 1.274 67 A HN 0.696 nan 8.150 nan 0.000 0.410 68 D N 1.294 121.701 120.400 0.012 0.000 2.424 68 D HA 0.546 5.187 4.640 0.000 0.000 0.244 68 D C -0.395 176.040 176.300 0.225 0.000 1.134 68 D CA 1.138 55.208 54.000 0.118 0.000 0.881 68 D CB 0.469 41.316 40.800 0.079 0.000 1.191 68 D HN 0.509 nan 8.370 nan 0.000 0.445 69 F N -1.648 118.262 119.950 -0.066 0.000 2.741 69 F HA 0.510 5.037 4.527 0.001 0.000 0.311 69 F C -1.475 174.295 175.800 -0.049 0.000 1.149 69 F CA -1.165 56.800 58.000 -0.058 0.000 0.930 69 F CB 0.827 39.763 39.000 -0.107 0.000 1.312 69 F HN 0.011 nan 8.300 nan 0.000 0.450 70 T N 3.737 118.068 114.554 -0.372 0.000 2.815 70 T HA 0.541 4.891 4.350 0.000 0.000 0.289 70 T C -2.927 171.528 174.700 -0.407 0.000 1.000 70 T CA -1.149 60.670 62.100 -0.469 0.000 0.958 70 T CB 1.524 70.296 68.868 -0.160 0.000 0.944 70 T HN 0.499 nan 8.240 nan 0.000 0.442 71 P HA 0.270 nan 4.420 nan 0.000 0.281 71 P C -0.502 176.971 177.300 0.288 0.000 1.252 71 P CA -0.425 62.651 63.100 -0.039 0.000 0.778 71 P CB 0.718 32.500 31.700 0.138 0.000 0.895 72 S N 1.826 117.795 115.700 0.449 0.000 2.462 72 S HA 0.460 4.930 4.470 0.000 0.000 0.294 72 S C 0.207 175.007 174.600 0.334 0.000 1.144 72 S CA -0.591 57.803 58.200 0.324 0.000 1.088 72 S CB 0.444 63.778 63.200 0.222 0.000 1.009 72 S HN 0.458 nan 8.310 nan 0.000 0.484 73 S N 2.543 118.388 115.700 0.241 0.000 2.572 73 S HA 0.549 5.019 4.470 0.000 0.000 0.279 73 S C 1.320 175.962 174.600 0.070 0.000 1.341 73 S CA -0.060 58.199 58.200 0.099 0.000 1.043 73 S CB 0.095 63.313 63.200 0.030 0.000 0.887 73 S HN 2.429 nan 8.310 nan 0.000 0.516 74 G N 1.258 110.070 108.800 0.020 0.000 2.162 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 74 G C 0.159 175.071 174.900 0.021 0.000 0.976 74 G CA 0.238 45.346 45.100 0.013 0.000 0.655 74 G HN 0.961 nan 8.290 nan 0.000 0.533 75 S N -0.236 115.496 115.700 0.053 0.000 2.654 75 S HA 0.707 5.177 4.470 0.000 0.000 0.283 75 S C 0.229 174.802 174.600 -0.045 0.000 1.180 75 S CA -0.043 58.127 58.200 -0.051 0.000 1.021 75 S CB 1.657 64.753 63.200 -0.173 0.000 1.018 75 S HN 0.327 nan 8.310 nan 0.000 0.532 76 T N 2.876 117.351 114.554 -0.131 0.000 2.756 76 T HA 0.440 4.790 4.350 0.000 0.000 0.290 76 T C -1.211 173.418 174.700 -0.117 0.000 0.985 76 T CA -0.093 61.991 62.100 -0.027 0.000 0.955 76 T CB -0.007 68.859 68.868 -0.003 0.000 0.930 76 T HN 0.377 nan 8.240 nan 0.000 0.451 77 Y N 1.714 122.156 120.300 0.236 0.000 2.361 77 Y HA 0.689 5.239 4.550 -0.000 0.000 0.332 77 Y C 0.445 176.464 175.900 0.199 0.000 1.101 77 Y CA -0.689 57.539 58.100 0.213 0.000 1.137 77 Y CB 1.535 40.180 38.460 0.308 0.000 1.207 77 Y HN 0.800 nan 8.280 nan 0.000 0.463 78 A N 0.951 123.919 122.820 0.247 0.000 2.599 78 A HA 0.650 4.970 4.320 0.000 0.000 0.290 78 A C -1.887 175.774 177.584 0.129 0.000 1.101 78 A CA -0.754 51.401 52.037 0.197 0.000 0.674 78 A CB 1.086 20.174 19.000 0.147 0.000 1.277 78 A HN 0.798 nan 8.150 nan 0.000 0.419 79 c N 0.977 119.670 118.600 0.154 0.000 2.340 79 c HA 0.757 5.328 4.570 0.000 0.000 0.323 79 c C -0.171 174.017 174.090 0.163 0.000 1.260 79 c CA -0.589 55.807 56.329 0.113 0.000 1.464 79 c CB -0.049 42.511 42.510 0.083 0.000 2.156 79 c HN 0.838 nan 8.230 nan 0.000 0.476 80 K N 5.238 125.700 120.400 0.105 0.000 2.263 80 K HA 0.649 4.969 4.320 0.000 0.000 0.272 80 K C -1.224 175.430 176.600 0.090 0.000 1.033 80 K CA -0.356 55.992 56.287 0.101 0.000 0.884 80 K CB 0.896 33.433 32.500 0.061 0.000 1.107 80 K HN 0.612 nan 8.250 nan 0.000 0.460 81 V N 4.763 124.749 119.914 0.119 0.000 2.334 81 V HA 0.219 4.339 4.120 0.000 0.000 0.281 81 V C -0.607 175.522 176.094 0.060 0.000 1.016 81 V CA -0.835 61.511 62.300 0.076 0.000 0.832 81 V CB 1.181 33.053 31.823 0.081 0.000 0.999 81 V HN 0.804 nan 8.190 nan 0.000 0.439 82 E N 3.860 124.078 120.200 0.031 0.000 2.089 82 E HA 0.467 4.817 4.350 0.000 0.000 0.284 82 E C -0.786 175.845 176.600 0.052 0.000 1.023 82 E CA -0.357 56.061 56.400 0.030 0.000 0.819 82 E CB 1.356 31.062 29.700 0.010 0.000 1.076 82 E HN 0.710 nan 8.360 nan 0.000 0.396 83 H N 1.413 120.439 119.070 -0.073 0.000 2.824 83 H HA 0.161 4.717 4.556 0.000 0.000 0.345 83 H C 0.563 175.868 175.328 -0.039 0.000 1.252 83 H CA -0.697 55.297 56.048 -0.089 0.000 1.246 83 H CB 1.288 30.984 29.762 -0.110 0.000 1.908 83 H HN 0.558 nan 8.280 nan 0.000 0.601 84 E N -1.249 118.683 120.200 -0.447 0.000 2.460 84 E HA -0.023 4.327 4.350 0.000 0.000 0.200 84 E C 0.810 177.358 176.600 -0.087 0.000 1.011 84 E CA 0.752 57.014 56.400 -0.231 0.000 0.912 84 E CB 0.090 29.636 29.700 -0.258 0.000 0.953 84 E HN 0.599 nan 8.360 nan 0.000 0.494 85 T N -0.321 114.247 114.554 0.023 0.000 3.113 85 T HA 0.079 4.429 4.350 0.000 0.000 0.263 85 T C 0.691 175.456 174.700 0.107 0.000 1.143 85 T CA 0.163 62.343 62.100 0.134 0.000 1.090 85 T CB -0.325 68.698 68.868 0.258 0.000 0.922 85 T HN 0.048 nan 8.240 nan 0.000 0.521 86 L N 1.128 122.406 121.223 0.092 0.000 2.322 86 L HA 0.490 4.830 4.340 0.000 0.000 0.281 86 L C 1.039 177.930 176.870 0.034 0.000 1.014 86 L CA -1.296 53.585 54.840 0.069 0.000 0.815 86 L CB 1.875 43.985 42.059 0.085 0.000 1.247 86 L HN -0.206 nan 8.230 nan 0.000 0.421 87 K N 1.358 121.773 120.400 0.025 0.000 2.002 87 K HA -0.001 4.319 4.320 0.000 0.000 0.209 87 K C 0.270 176.875 176.600 0.008 0.000 1.048 87 K CA 1.258 57.553 56.287 0.012 0.000 0.930 87 K CB 0.041 32.546 32.500 0.010 0.000 0.714 87 K HN 0.529 nan 8.250 nan 0.000 0.438 88 E N 0.742 120.948 120.200 0.010 0.000 2.244 88 E HA 0.325 4.676 4.350 0.000 0.000 0.266 88 E C -2.576 174.032 176.600 0.013 0.000 0.914 88 E CA -2.786 53.618 56.400 0.006 0.000 0.794 88 E CB 0.735 30.434 29.700 -0.002 0.000 1.210 88 E HN -0.134 nan 8.360 nan 0.000 0.414 89 P HA -0.123 nan 4.420 nan 0.000 0.259 89 P C -0.569 176.735 177.300 0.007 0.000 1.163 89 P CA 0.787 63.899 63.100 0.020 0.000 0.760 89 P CB 0.279 31.987 31.700 0.014 0.000 0.762 90 Q N 1.502 121.317 119.800 0.025 0.000 2.222 90 Q HA 0.552 4.893 4.340 0.000 0.000 0.252 90 Q C -0.722 175.271 176.000 -0.012 0.000 0.926 90 Q CA -0.945 54.828 55.803 -0.049 0.000 0.899 90 Q CB 1.684 30.361 28.738 -0.103 0.000 1.250 90 Q HN 0.158 nan 8.270 nan 0.000 0.441 91 V N 2.128 121.956 119.914 -0.144 0.000 2.482 91 V HA 0.282 4.403 4.120 0.000 0.000 0.295 91 V C -1.431 174.602 176.094 -0.101 0.000 1.026 91 V CA -0.883 61.410 62.300 -0.013 0.000 0.856 91 V CB 0.615 32.436 31.823 -0.004 0.000 1.001 91 V HN 0.615 nan 8.190 nan 0.000 0.424 92 Y N 2.973 123.308 120.300 0.059 0.000 2.353 92 Y HA 0.485 5.035 4.550 0.000 0.000 0.340 92 Y C 0.702 176.673 175.900 0.118 0.000 0.972 92 Y CA -0.728 57.422 58.100 0.083 0.000 1.157 92 Y CB 1.241 39.754 38.460 0.089 0.000 1.157 92 Y HN 0.477 nan 8.280 nan 0.000 0.495 93 K N 2.688 123.223 120.400 0.224 0.000 2.249 93 K HA 0.080 4.400 4.320 0.000 0.000 0.280 93 K C -0.744 176.037 176.600 0.302 0.000 1.033 93 K CA -0.598 55.823 56.287 0.223 0.000 0.946 93 K CB 0.988 33.568 32.500 0.133 0.000 1.005 93 K HN 0.653 nan 8.250 nan 0.000 0.469 94 W N 3.674 125.066 121.300 0.152 0.000 2.287 94 W HA 0.063 4.723 4.660 0.001 0.000 0.313 94 W C -0.353 176.254 176.519 0.147 0.000 1.267 94 W CA -0.312 57.123 57.345 0.151 0.000 1.201 94 W CB 0.607 30.155 29.460 0.147 0.000 1.196 94 W HN 0.439 nan 8.180 nan 0.000 0.536 95 D N 8.083 128.187 120.400 -0.492 0.000 2.359 95 D HA 0.222 4.862 4.640 0.000 0.000 0.230 95 D C -1.298 174.271 176.300 -1.219 0.000 1.118 95 D CA -2.277 51.377 54.000 -0.576 0.000 0.844 95 D CB 1.879 42.531 40.800 -0.246 0.000 1.059 95 D HN 0.165 nan 8.370 nan 0.000 0.493 96 P HA -0.087 nan 4.420 nan 0.000 0.219 96 P C -0.378 176.714 177.300 -0.346 0.000 1.150 96 P CA 0.650 62.985 63.100 -1.275 0.000 0.814 96 P CB 0.220 31.492 31.700 -0.713 0.000 0.787 97 E N -1.953 118.092 120.200 -0.258 0.000 2.637 97 E HA -0.207 4.143 4.350 0.000 0.000 0.265 97 E C -0.089 176.593 176.600 0.136 0.000 1.073 97 E CA 0.278 56.650 56.400 -0.047 0.000 0.778 97 E CB -2.228 27.473 29.700 0.003 0.000 1.362 97 E HN 0.494 nan 8.360 nan 0.000 0.413 98 F N 0.000 119.903 119.950 -0.078 0.000 2.286 98 F HA 0.000 4.527 4.527 0.001 0.000 0.279 98 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 98 F CB 0.000 39.001 39.000 0.002 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574