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 2bwf_1_B DATA FIRST_RESID -1 DATA SEQUENCE LDMSLNIHIK SGQDKWEVNV APESTVLQFK EAINKANGIP VANQRLIYSG DATA SEQUENCE KILKDDQTVE SYHIQDGHSV HLVKSQP 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 L HA 0.000 nan 4.340 nan 0.000 0.000 -1 L C 0.000 176.858 176.870 -0.020 0.000 0.000 -1 L CA 0.000 54.830 54.840 -0.017 0.000 0.000 -1 L CB 0.000 42.047 42.059 -0.019 0.000 0.000 0 D N 6.278 126.668 120.400 -0.016 0.000 2.277 0 D HA 0.649 5.291 4.640 0.005 0.000 0.250 0 D C 0.721 177.011 176.300 -0.017 0.000 1.032 0 D CA -0.009 53.981 54.000 -0.016 0.000 0.947 0 D CB 1.329 42.123 40.800 -0.010 0.000 1.159 0 D HN 0.639 nan 8.370 nan 0.000 0.460 1 M N -0.254 119.335 119.600 -0.019 0.000 2.751 1 M HA -0.215 4.268 4.480 0.005 0.000 0.199 1 M C 0.939 177.224 176.300 -0.026 0.000 0.550 1 M CA 0.612 55.902 55.300 -0.016 0.000 0.640 1 M CB -3.006 29.591 32.600 -0.005 0.000 2.351 1 M HN 0.438 nan 8.290 nan 0.000 0.613 2 S N -1.589 114.087 115.700 -0.039 0.000 2.528 2 S HA 0.344 4.817 4.470 0.005 0.000 0.219 2 S C 0.729 175.292 174.600 -0.061 0.000 0.985 2 S CA -0.254 57.920 58.200 -0.043 0.000 0.914 2 S CB 0.396 63.570 63.200 -0.042 0.000 0.776 2 S HN 0.629 nan 8.310 nan 0.000 0.526 3 L N 2.816 123.989 121.223 -0.083 0.000 2.280 3 L HA 0.455 4.798 4.340 0.005 0.000 0.287 3 L C -0.077 176.731 176.870 -0.104 0.000 1.023 3 L CA -0.410 54.361 54.840 -0.115 0.000 0.819 3 L CB 1.181 43.139 42.059 -0.169 0.000 1.212 3 L HN 0.250 nan 8.230 nan 0.000 0.420 4 N N 5.327 123.964 118.700 -0.104 0.000 2.420 4 N HA 0.415 5.158 4.740 0.005 0.000 0.249 4 N C -1.115 174.255 175.510 -0.232 0.000 1.033 4 N CA -0.402 52.579 53.050 -0.114 0.000 0.944 4 N CB 0.820 39.261 38.487 -0.077 0.000 1.113 4 N HN 0.527 nan 8.380 nan 0.000 0.502 5 I N 3.044 123.510 120.570 -0.172 0.000 2.433 5 I HA 0.209 4.382 4.170 0.005 0.000 0.292 5 I C -0.376 175.693 176.117 -0.080 0.000 1.001 5 I CA -0.857 60.351 61.300 -0.153 0.000 1.119 5 I CB 1.433 39.437 38.000 0.007 0.000 1.289 5 I HN 0.478 nan 8.210 nan 0.000 0.438 6 H N 5.721 124.903 119.070 0.186 0.000 2.580 6 H HA 0.433 4.992 4.556 0.005 0.000 0.322 6 H C -0.539 174.923 175.328 0.224 0.000 1.082 6 H CA -0.616 55.540 56.048 0.180 0.000 1.383 6 H CB 1.160 30.999 29.762 0.129 0.000 1.450 6 H HN 0.281 nan 8.280 nan 0.000 0.505 7 I N 3.315 124.105 120.570 0.368 0.000 2.362 7 I HA 0.293 4.466 4.170 0.005 0.000 0.289 7 I C -0.087 176.255 176.117 0.375 0.000 0.994 7 I CA -0.618 60.903 61.300 0.368 0.000 1.158 7 I CB 1.116 39.343 38.000 0.377 0.000 1.315 7 I HN 0.573 nan 8.210 nan 0.000 0.451 8 K N 3.399 123.981 120.400 0.303 0.000 2.316 8 K HA 0.684 5.007 4.320 0.005 0.000 0.251 8 K C -0.733 176.049 176.600 0.304 0.000 0.934 8 K CA -0.673 55.724 56.287 0.184 0.000 0.802 8 K CB 2.640 35.184 32.500 0.074 0.000 1.171 8 K HN 0.509 nan 8.250 nan 0.000 0.426 9 S N 0.919 116.739 115.700 0.200 0.000 2.652 9 S HA 0.531 5.004 4.470 0.005 0.000 0.273 9 S C 0.011 174.677 174.600 0.110 0.000 1.172 9 S CA 0.349 58.708 58.200 0.264 0.000 1.009 9 S CB 0.886 64.288 63.200 0.336 0.000 1.094 9 S HN 0.980 nan 8.310 nan 0.000 0.471 10 G N 4.493 113.355 108.800 0.102 0.000 2.591 10 G HA2 -0.332 3.631 3.960 0.005 0.000 0.298 10 G HA3 -0.332 3.631 3.960 0.005 0.000 0.298 10 G C 0.581 175.463 174.900 -0.030 0.000 1.195 10 G CA 0.895 46.018 45.100 0.038 0.000 0.989 10 G HN 0.742 nan 8.290 nan 0.000 0.551 11 Q N 0.922 120.691 119.800 -0.051 0.000 2.378 11 Q HA 0.125 4.468 4.340 0.005 0.000 0.205 11 Q C 0.226 176.120 176.000 -0.178 0.000 0.954 11 Q CA 0.787 56.536 55.803 -0.091 0.000 0.901 11 Q CB 0.174 28.871 28.738 -0.068 0.000 0.981 11 Q HN 0.564 nan 8.270 nan 0.000 0.483 12 D N 1.059 121.301 120.400 -0.264 0.000 2.193 12 D HA 0.286 4.929 4.640 0.005 0.000 0.249 12 D C -0.567 175.300 176.300 -0.721 0.000 1.034 12 D CA -0.038 53.607 54.000 -0.592 0.000 0.902 12 D CB 1.552 41.839 40.800 -0.856 0.000 1.182 12 D HN -0.157 nan 8.370 nan 0.000 0.436 13 K N 1.313 121.183 120.400 -0.883 0.000 2.501 13 K HA 0.390 4.713 4.320 0.005 0.000 0.252 13 K C -1.509 174.688 176.600 -0.672 0.000 0.934 13 K CA -0.702 55.240 56.287 -0.575 0.000 0.797 13 K CB 1.897 34.244 32.500 -0.255 0.000 1.270 13 K HN 0.346 nan 8.250 nan 0.000 0.431 14 W N 1.771 123.114 121.300 0.071 0.000 2.967 14 W HA 0.494 5.157 4.660 0.005 0.000 0.342 14 W C -0.549 176.040 176.519 0.117 0.000 1.162 14 W CA -0.693 56.696 57.345 0.073 0.000 1.085 14 W CB 1.673 31.161 29.460 0.046 0.000 1.460 14 W HN 0.468 nan 8.180 nan 0.000 0.584 15 E N 1.183 121.595 120.200 0.353 0.000 2.248 15 E HA 0.462 4.815 4.350 0.005 0.000 0.267 15 E C -0.838 175.877 176.600 0.191 0.000 0.877 15 E CA -0.686 55.866 56.400 0.253 0.000 0.759 15 E CB 3.153 32.978 29.700 0.208 0.000 1.182 15 E HN 0.266 nan 8.360 nan 0.000 0.418 16 V N -0.183 119.827 119.914 0.160 0.000 3.126 16 V HA 0.660 4.783 4.120 0.005 0.000 0.314 16 V C -0.928 175.218 176.094 0.087 0.000 1.138 16 V CA -0.910 61.470 62.300 0.133 0.000 1.034 16 V CB 2.366 34.297 31.823 0.181 0.000 1.075 16 V HN 0.601 nan 8.190 nan 0.000 0.442 17 N N 1.254 119.994 118.700 0.066 0.000 2.519 17 N HA 0.667 5.410 4.740 0.005 0.000 0.286 17 N C -0.980 174.540 175.510 0.016 0.000 1.079 17 N CA -0.121 52.942 53.050 0.022 0.000 0.878 17 N CB 2.231 40.729 38.487 0.018 0.000 1.375 17 N HN 1.063 nan 8.380 nan 0.000 0.514 18 V N -1.202 118.697 119.914 -0.025 0.000 3.130 18 V HA 0.933 5.056 4.120 0.005 0.000 0.310 18 V C -0.088 175.959 176.094 -0.078 0.000 1.158 18 V CA -1.102 61.174 62.300 -0.040 0.000 1.029 18 V CB 1.470 33.262 31.823 -0.053 0.000 1.057 18 V HN 0.568 nan 8.190 nan 0.000 0.436 19 A N 1.973 124.754 122.820 -0.065 0.000 2.340 19 A HA 0.751 5.073 4.320 0.005 0.000 0.268 19 A C -1.500 176.024 177.584 -0.100 0.000 1.100 19 A CA -1.354 50.642 52.037 -0.069 0.000 0.803 19 A CB 0.306 19.279 19.000 -0.044 0.000 1.043 19 A HN 0.807 nan 8.150 nan 0.000 0.488 20 P HA -0.142 nan 4.420 nan 0.000 0.217 20 P C 0.557 177.806 177.300 -0.084 0.000 1.148 20 P CA 1.439 64.476 63.100 -0.105 0.000 0.828 20 P CB 0.198 31.849 31.700 -0.081 0.000 0.783 21 E N -1.054 119.110 120.200 -0.061 0.000 2.481 21 E HA 0.041 4.394 4.350 0.005 0.000 0.195 21 E C 0.390 176.968 176.600 -0.036 0.000 1.047 21 E CA 0.138 56.512 56.400 -0.044 0.000 0.867 21 E CB -0.519 29.161 29.700 -0.032 0.000 0.858 21 E HN 0.139 nan 8.360 nan 0.000 0.513 22 S N 1.408 117.081 115.700 -0.045 0.000 2.558 22 S HA 0.050 4.522 4.470 0.005 0.000 0.288 22 S C 0.519 175.118 174.600 -0.003 0.000 1.318 22 S CA -0.051 58.136 58.200 -0.022 0.000 1.056 22 S CB 0.462 63.644 63.200 -0.029 0.000 0.853 22 S HN 0.377 nan 8.310 nan 0.000 0.505 23 T N -0.174 114.397 114.554 0.028 0.000 2.828 23 T HA 0.224 4.576 4.350 0.005 0.000 0.290 23 T C 1.404 176.170 174.700 0.110 0.000 1.019 23 T CA -0.884 61.249 62.100 0.056 0.000 1.031 23 T CB 0.504 69.400 68.868 0.048 0.000 1.001 23 T HN 0.211 nan 8.240 nan 0.000 0.531 24 V N 1.677 121.680 119.914 0.148 0.000 2.490 24 V HA -0.093 4.029 4.120 0.005 0.000 0.250 24 V C 2.468 178.659 176.094 0.162 0.000 1.061 24 V CA 1.509 63.944 62.300 0.225 0.000 1.064 24 V CB -1.030 30.914 31.823 0.201 0.000 0.670 24 V HN 0.814 nan 8.190 nan 0.000 0.461 25 L N 0.021 121.301 121.223 0.094 0.000 2.017 25 L HA -0.212 4.130 4.340 0.005 0.000 0.208 25 L C 2.458 179.360 176.870 0.054 0.000 1.073 25 L CA 1.971 56.840 54.840 0.049 0.000 0.745 25 L CB -0.714 41.364 42.059 0.032 0.000 0.894 25 L HN 0.351 nan 8.230 nan 0.000 0.432 26 Q N -1.535 118.310 119.800 0.076 0.000 2.124 26 Q HA -0.240 4.103 4.340 0.005 0.000 0.202 26 Q C 2.229 178.309 176.000 0.134 0.000 0.977 26 Q CA 2.018 57.866 55.803 0.075 0.000 0.850 26 Q CB -0.386 28.387 28.738 0.059 0.000 0.901 26 Q HN 0.615 nan 8.270 nan 0.000 0.429 27 F N 1.630 121.567 119.950 -0.022 0.000 2.095 27 F HA -0.266 4.263 4.527 0.003 0.000 0.298 27 F C 1.880 177.658 175.800 -0.036 0.000 1.104 27 F CA 1.127 59.110 58.000 -0.028 0.000 1.232 27 F CB 0.185 39.168 39.000 -0.029 0.000 0.987 27 F HN -0.069 nan 8.300 nan 0.000 0.475 28 K N 0.310 120.646 120.400 -0.106 0.000 2.097 28 K HA -0.195 4.128 4.320 0.005 0.000 0.206 28 K C 1.793 178.310 176.600 -0.138 0.000 1.049 28 K CA 1.813 57.972 56.287 -0.214 0.000 0.933 28 K CB -0.265 32.148 32.500 -0.145 0.000 0.717 28 K HN 0.441 nan 8.250 nan 0.000 0.442 29 E N 0.597 120.762 120.200 -0.060 0.000 2.077 29 E HA -0.194 4.159 4.350 0.005 0.000 0.193 29 E C 2.089 178.660 176.600 -0.048 0.000 0.989 29 E CA 1.077 57.449 56.400 -0.047 0.000 0.800 29 E CB -0.126 29.565 29.700 -0.016 0.000 0.746 29 E HN 0.333 nan 8.360 nan 0.000 0.452 30 A N 1.239 124.050 122.820 -0.015 0.000 1.902 30 A HA -0.173 4.150 4.320 0.005 0.000 0.217 30 A C 2.174 179.722 177.584 -0.061 0.000 1.181 30 A CA 1.071 53.108 52.037 0.000 0.000 0.623 30 A CB -0.569 18.482 19.000 0.085 0.000 0.818 30 A HN 0.133 nan 8.150 nan 0.000 0.443 31 I N 0.129 120.612 120.570 -0.144 0.000 2.179 31 I HA -0.281 3.892 4.170 0.005 0.000 0.242 31 I C 2.545 178.509 176.117 -0.255 0.000 1.088 31 I CA 1.535 62.694 61.300 -0.234 0.000 1.357 31 I CB -0.488 37.297 38.000 -0.358 0.000 1.051 31 I HN 0.527 nan 8.210 nan 0.000 0.409 32 N N 1.650 120.225 118.700 -0.207 0.000 2.149 32 N HA -0.237 4.506 4.740 0.005 0.000 0.188 32 N C 1.766 177.185 175.510 -0.151 0.000 1.019 32 N CA 1.555 54.494 53.050 -0.185 0.000 0.857 32 N CB 0.034 38.442 38.487 -0.133 0.000 0.997 32 N HN 0.384 nan 8.380 nan 0.000 0.426 33 K N 0.147 120.482 120.400 -0.108 0.000 2.148 33 K HA -0.016 4.307 4.320 0.005 0.000 0.204 33 K C 2.060 178.613 176.600 -0.080 0.000 1.050 33 K CA 1.105 57.348 56.287 -0.073 0.000 0.942 33 K CB -0.053 32.423 32.500 -0.039 0.000 0.724 33 K HN 0.230 nan 8.250 nan 0.000 0.446 34 A N 2.084 124.836 122.820 -0.113 0.000 1.970 34 A HA -0.122 4.201 4.320 0.005 0.000 0.216 34 A C 1.552 179.001 177.584 -0.225 0.000 1.170 34 A CA 1.670 53.645 52.037 -0.103 0.000 0.645 34 A CB -0.166 18.797 19.000 -0.062 0.000 0.816 34 A HN 0.486 nan 8.150 nan 0.000 0.447 35 N N -3.571 114.875 118.700 -0.423 0.000 2.118 35 N HA 0.237 4.980 4.740 0.005 0.000 0.226 35 N C 0.884 176.191 175.510 -0.338 0.000 1.305 35 N CA 1.068 53.761 53.050 -0.595 0.000 0.890 35 N CB -0.123 37.375 38.487 -1.647 0.000 1.118 35 N HN 0.727 nan 8.380 nan 0.000 0.511 36 G N 0.529 109.184 108.800 -0.240 0.000 2.189 36 G HA2 -0.242 3.721 3.960 0.005 0.000 0.267 36 G HA3 -0.242 3.721 3.960 0.005 0.000 0.267 36 G C -0.311 174.493 174.900 -0.160 0.000 0.975 36 G CA 0.390 45.397 45.100 -0.154 0.000 0.644 36 G HN 0.311 nan 8.290 nan 0.000 0.537 37 I N 1.938 122.371 120.570 -0.229 0.000 2.452 37 I HA 0.204 4.377 4.170 0.005 0.000 0.287 37 I C -1.702 174.325 176.117 -0.150 0.000 1.079 37 I CA -2.608 58.581 61.300 -0.185 0.000 1.387 37 I CB 0.317 38.177 38.000 -0.233 0.000 1.404 37 I HN -0.111 nan 8.210 nan 0.000 0.522 38 P HA -0.002 nan 4.420 nan 0.000 0.264 38 P C 1.311 178.554 177.300 -0.095 0.000 1.183 38 P CA -0.014 63.034 63.100 -0.088 0.000 0.763 38 P CB 0.725 32.386 31.700 -0.064 0.000 0.807 39 V N 3.549 123.410 119.914 -0.088 0.000 2.278 39 V HA -0.339 3.784 4.120 0.005 0.000 0.251 39 V C 2.275 178.325 176.094 -0.074 0.000 1.062 39 V CA 2.822 65.070 62.300 -0.087 0.000 1.038 39 V CB -1.565 30.217 31.823 -0.068 0.000 0.646 39 V HN 0.699 nan 8.190 nan 0.000 0.447 40 A N -0.398 122.388 122.820 -0.057 0.000 2.121 40 A HA -0.164 4.159 4.320 0.005 0.000 0.218 40 A C 1.911 179.465 177.584 -0.049 0.000 1.154 40 A CA 1.706 53.715 52.037 -0.046 0.000 0.679 40 A CB -0.718 18.261 19.000 -0.035 0.000 0.795 40 A HN 0.748 nan 8.150 nan 0.000 0.458 41 N N -0.621 118.043 118.700 -0.059 0.000 2.422 41 N HA 0.001 4.744 4.740 0.005 0.000 0.181 41 N C -0.035 175.432 175.510 -0.072 0.000 1.080 41 N CA -0.102 52.913 53.050 -0.059 0.000 0.893 41 N CB 0.137 38.588 38.487 -0.059 0.000 0.973 41 N HN 0.587 nan 8.380 nan 0.000 0.456 42 Q N 1.450 121.196 119.800 -0.090 0.000 2.304 42 Q HA 0.205 4.548 4.340 0.005 0.000 0.260 42 Q C -0.321 175.623 176.000 -0.093 0.000 0.965 42 Q CA 0.188 55.926 55.803 -0.109 0.000 0.898 42 Q CB 1.396 30.044 28.738 -0.150 0.000 1.196 42 Q HN 0.145 nan 8.270 nan 0.000 0.402 43 R N 3.614 124.059 120.500 -0.092 0.000 2.437 43 R HA 0.462 4.805 4.340 0.005 0.000 0.310 43 R C -1.453 174.791 176.300 -0.094 0.000 0.955 43 R CA -0.440 55.611 56.100 -0.081 0.000 0.851 43 R CB 0.726 30.983 30.300 -0.071 0.000 1.161 43 R HN 0.586 nan 8.270 nan 0.000 0.446 44 L N 6.173 127.349 121.223 -0.079 0.000 2.329 44 L HA 0.562 4.905 4.340 0.005 0.000 0.279 44 L C -0.410 176.449 176.870 -0.017 0.000 1.014 44 L CA -0.900 53.907 54.840 -0.055 0.000 0.814 44 L CB 1.982 43.998 42.059 -0.071 0.000 1.257 44 L HN 0.558 nan 8.230 nan 0.000 0.424 45 I N 2.866 123.460 120.570 0.041 0.000 2.436 45 I HA 0.376 4.549 4.170 0.005 0.000 0.289 45 I C -1.341 174.886 176.117 0.183 0.000 1.010 45 I CA -0.701 60.645 61.300 0.076 0.000 1.098 45 I CB 1.963 40.002 38.000 0.066 0.000 1.266 45 I HN 0.445 nan 8.210 nan 0.000 0.434 46 Y N 4.929 125.232 120.300 0.004 0.000 2.421 46 Y HA 0.299 4.851 4.550 0.003 0.000 0.339 46 Y C 0.702 176.631 175.900 0.048 0.000 0.996 46 Y CA -0.649 57.473 58.100 0.037 0.000 1.046 46 Y CB 1.940 40.409 38.460 0.016 0.000 1.226 46 Y HN 0.657 nan 8.280 nan 0.000 0.445 47 S N 4.006 119.378 115.700 -0.547 0.000 3.581 47 S HA -0.207 4.266 4.470 0.005 0.000 0.354 47 S C 1.092 175.636 174.600 -0.093 0.000 1.059 47 S CA 1.973 59.967 58.200 -0.343 0.000 1.060 47 S CB -1.709 61.314 63.200 -0.295 0.000 0.908 47 S HN 2.407 nan 8.310 nan 0.000 0.475 48 G N -0.717 108.052 108.800 -0.051 0.000 2.179 48 G HA2 -0.298 3.665 3.960 0.005 0.000 0.260 48 G HA3 -0.298 3.665 3.960 0.005 0.000 0.260 48 G C -0.194 174.724 174.900 0.030 0.000 0.977 48 G CA 0.872 45.973 45.100 0.002 0.000 0.641 48 G HN 0.832 nan 8.290 nan 0.000 0.533 49 K N -0.225 120.202 120.400 0.046 0.000 2.259 49 K HA 0.730 5.053 4.320 0.005 0.000 0.249 49 K C 0.366 176.984 176.600 0.029 0.000 0.942 49 K CA -0.973 55.351 56.287 0.061 0.000 0.816 49 K CB 2.030 34.602 32.500 0.121 0.000 1.155 49 K HN 0.167 nan 8.250 nan 0.000 0.428 50 I N 3.365 123.948 120.570 0.022 0.000 2.556 50 I HA 0.026 4.199 4.170 0.005 0.000 0.284 50 I C -0.073 176.011 176.117 -0.055 0.000 1.114 50 I CA -0.259 61.035 61.300 -0.011 0.000 1.418 50 I CB 0.244 38.246 38.000 0.005 0.000 1.394 50 I HN 0.285 nan 8.210 nan 0.000 0.552 51 L N 7.159 128.290 121.223 -0.153 0.000 2.367 51 L HA 0.263 4.606 4.340 0.005 0.000 0.275 51 L C 0.083 176.945 176.870 -0.014 0.000 1.129 51 L CA -0.589 54.083 54.840 -0.281 0.000 0.839 51 L CB 0.091 41.956 42.059 -0.324 0.000 1.133 51 L HN 0.448 nan 8.230 nan 0.000 0.453 52 K N 2.083 122.572 120.400 0.148 0.000 2.159 52 K HA 0.180 4.502 4.320 0.005 0.000 0.266 52 K C 0.256 176.939 176.600 0.139 0.000 0.975 52 K CA -0.655 55.717 56.287 0.141 0.000 0.865 52 K CB 1.637 34.233 32.500 0.161 0.000 1.087 52 K HN 0.400 nan 8.250 nan 0.000 0.446 53 D N 1.389 121.838 120.400 0.082 0.000 2.133 53 D HA -0.181 4.462 4.640 0.005 0.000 0.195 53 D C 0.637 176.982 176.300 0.075 0.000 0.997 53 D CA 1.614 55.655 54.000 0.069 0.000 0.840 53 D CB 0.295 41.117 40.800 0.038 0.000 0.947 53 D HN 0.480 nan 8.370 nan 0.000 0.452 54 D N 0.180 120.618 120.400 0.064 0.000 2.323 54 D HA -0.030 4.613 4.640 0.005 0.000 0.209 54 D C 0.757 177.085 176.300 0.047 0.000 0.973 54 D CA 0.373 54.400 54.000 0.046 0.000 0.874 54 D CB 0.097 40.915 40.800 0.029 0.000 0.930 54 D HN 0.206 nan 8.370 nan 0.000 0.521 55 Q N 0.721 120.568 119.800 0.079 0.000 2.368 55 Q HA 0.180 4.523 4.340 0.005 0.000 0.237 55 Q C 0.683 176.726 176.000 0.072 0.000 0.987 55 Q CA 0.029 55.860 55.803 0.047 0.000 0.896 55 Q CB 0.658 29.423 28.738 0.043 0.000 1.241 55 Q HN 0.166 nan 8.270 nan 0.000 0.485 56 T N -3.099 111.452 114.554 -0.005 0.000 2.882 56 T HA 0.268 4.621 4.350 0.005 0.000 0.287 56 T C 1.429 176.148 174.700 0.031 0.000 1.014 56 T CA -0.784 61.315 62.100 -0.002 0.000 1.049 56 T CB 0.668 69.508 68.868 -0.046 0.000 1.001 56 T HN 0.233 nan 8.240 nan 0.000 0.525 57 V N 2.136 122.035 119.914 -0.024 0.000 2.332 57 V HA -0.196 3.927 4.120 0.005 0.000 0.248 57 V C 2.873 178.919 176.094 -0.079 0.000 1.055 57 V CA 2.411 64.652 62.300 -0.097 0.000 1.038 57 V CB -1.125 30.509 31.823 -0.314 0.000 0.651 57 V HN 1.083 nan 8.190 nan 0.000 0.450 58 E N 1.361 121.504 120.200 -0.095 0.000 2.265 58 E HA -0.216 4.136 4.350 0.005 0.000 0.196 58 E C 2.088 178.623 176.600 -0.109 0.000 0.996 58 E CA 1.495 57.848 56.400 -0.079 0.000 0.832 58 E CB -0.474 29.191 29.700 -0.059 0.000 0.756 58 E HN 0.691 nan 8.360 nan 0.000 0.491 59 S N 0.066 115.653 115.700 -0.189 0.000 2.447 59 S HA -0.146 4.327 4.470 0.005 0.000 0.233 59 S C 1.300 175.536 174.600 -0.607 0.000 1.006 59 S CA 0.447 58.425 58.200 -0.370 0.000 0.957 59 S CB -0.515 62.435 63.200 -0.416 0.000 0.773 59 S HN 0.404 nan 8.310 nan 0.000 0.507 60 Y N 1.162 121.314 120.300 -0.247 0.000 2.466 60 Y HA 0.305 4.856 4.550 0.003 0.000 0.272 60 Y C 0.481 176.300 175.900 -0.136 0.000 1.169 60 Y CA -0.152 57.826 58.100 -0.203 0.000 1.285 60 Y CB -0.827 37.581 38.460 -0.087 0.000 1.078 60 Y HN 0.469 nan 8.280 nan 0.000 0.523 61 H N -1.728 117.401 119.070 0.099 0.000 2.899 61 H HA -0.174 4.385 4.556 0.006 0.000 0.282 61 H C -0.172 175.188 175.328 0.055 0.000 1.198 61 H CA 0.238 56.341 56.048 0.092 0.000 1.140 61 H CB -2.095 27.771 29.762 0.173 0.000 1.317 61 H HN 0.237 nan 8.280 nan 0.000 0.375 62 I N 1.799 122.319 120.570 -0.084 0.000 2.471 62 I HA 0.043 4.216 4.170 0.005 0.000 0.286 62 I C 0.748 176.674 176.117 -0.317 0.000 1.079 62 I CA 0.690 61.797 61.300 -0.322 0.000 1.398 62 I CB 0.777 38.438 38.000 -0.565 0.000 1.403 62 I HN 0.286 nan 8.210 nan 0.000 0.530 63 Q N 3.533 122.959 119.800 -0.625 0.000 2.495 63 Q HA 0.290 4.633 4.340 0.005 0.000 0.283 63 Q C -0.922 174.773 176.000 -0.508 0.000 1.097 63 Q CA -1.045 54.405 55.803 -0.589 0.000 0.836 63 Q CB 1.505 29.881 28.738 -0.603 0.000 1.426 63 Q HN 0.485 nan 8.270 nan 0.000 0.459 64 D N -0.672 119.555 120.400 -0.288 0.000 2.493 64 D HA 0.207 4.850 4.640 0.005 0.000 0.240 64 D C 0.776 177.024 176.300 -0.087 0.000 1.142 64 D CA 2.161 56.063 54.000 -0.163 0.000 0.872 64 D CB 0.266 41.007 40.800 -0.097 0.000 1.173 64 D HN 0.673 nan 8.370 nan 0.000 0.467 65 G N 2.666 111.429 108.800 -0.061 0.000 2.176 65 G HA2 -0.269 3.693 3.960 0.005 0.000 0.253 65 G HA3 -0.269 3.693 3.960 0.005 0.000 0.253 65 G C 0.435 175.488 174.900 0.255 0.000 0.979 65 G CA 0.367 45.513 45.100 0.076 0.000 0.641 65 G HN 0.738 nan 8.290 nan 0.000 0.530 66 H N 0.445 119.539 119.070 0.039 0.000 2.597 66 H HA 0.528 5.086 4.556 0.004 0.000 0.370 66 H C 0.119 175.563 175.328 0.193 0.000 1.281 66 H CA 0.366 56.508 56.048 0.157 0.000 1.422 66 H CB 0.929 30.795 29.762 0.173 0.000 1.524 66 H HN 0.268 nan 8.280 nan 0.000 0.607 67 S N 0.737 116.675 115.700 0.398 0.000 2.536 67 S HA 0.420 4.893 4.470 0.005 0.000 0.298 67 S C -0.751 174.087 174.600 0.397 0.000 1.083 67 S CA -0.831 57.583 58.200 0.356 0.000 0.995 67 S CB 2.130 65.495 63.200 0.275 0.000 1.058 67 S HN 0.262 nan 8.310 nan 0.000 0.488 68 V N 1.964 122.096 119.914 0.363 0.000 2.735 68 V HA 0.360 4.483 4.120 0.005 0.000 0.310 68 V C -0.552 175.736 176.094 0.323 0.000 1.061 68 V CA -0.751 61.775 62.300 0.377 0.000 0.913 68 V CB 1.812 33.870 31.823 0.392 0.000 1.005 68 V HN 0.965 nan 8.190 nan 0.000 0.428 69 H N 4.185 123.351 119.070 0.159 0.000 2.652 69 H HA 0.486 5.045 4.556 0.005 0.000 0.298 69 H C -0.845 174.532 175.328 0.082 0.000 1.076 69 H CA -0.890 55.224 56.048 0.111 0.000 1.360 69 H CB 1.395 31.202 29.762 0.076 0.000 1.421 69 H HN 0.504 nan 8.280 nan 0.000 0.464 70 L N 7.754 129.075 121.223 0.163 0.000 2.276 70 L HA 0.299 4.642 4.340 0.005 0.000 0.286 70 L C -0.885 175.907 176.870 -0.131 0.000 1.061 70 L CA -0.222 54.619 54.840 0.002 0.000 0.807 70 L CB 0.633 42.733 42.059 0.069 0.000 1.177 70 L HN 0.472 nan 8.230 nan 0.000 0.429 71 V N 2.286 122.082 119.914 -0.197 0.000 3.141 71 V HA 0.769 4.891 4.120 0.005 0.000 0.312 71 V C -0.968 175.061 176.094 -0.109 0.000 1.157 71 V CA -0.979 61.197 62.300 -0.206 0.000 1.041 71 V CB 1.883 33.518 31.823 -0.313 0.000 1.071 71 V HN 0.872 nan 8.190 nan 0.000 0.441 72 K N 0.613 120.966 120.400 -0.078 0.000 2.259 72 K HA 0.737 5.059 4.320 0.005 0.000 0.252 72 K C -0.191 176.381 176.600 -0.046 0.000 0.936 72 K CA -0.120 56.135 56.287 -0.053 0.000 0.810 72 K CB 1.951 34.431 32.500 -0.033 0.000 1.143 72 K HN 1.031 nan 8.250 nan 0.000 0.427 73 S N 1.422 117.099 115.700 -0.038 0.000 2.576 73 S HA -0.040 4.433 4.470 0.005 0.000 0.276 73 S C 0.067 174.655 174.600 -0.020 0.000 1.339 73 S CA -0.752 57.431 58.200 -0.029 0.000 1.039 73 S CB 0.911 64.097 63.200 -0.024 0.000 0.902 73 S HN 0.732 nan 8.310 nan 0.000 0.516 74 Q N 2.061 121.853 119.800 -0.014 0.000 2.297 74 Q HA 0.244 4.587 4.340 0.005 0.000 0.267 74 Q C -1.889 174.106 176.000 -0.007 0.000 1.006 74 Q CA -1.383 54.414 55.803 -0.008 0.000 0.896 74 Q CB 0.016 28.751 28.738 -0.005 0.000 1.186 74 Q HN 0.596 nan 8.270 nan 0.000 0.392 75 P HA 0.000 nan 4.420 nan 0.000 0.000 75 P CA 0.000 63.097 63.100 -0.005 0.000 0.000 75 P CB 0.000 31.697 31.700 -0.004 0.000 0.000