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 2eij_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 S N -1.609 114.075 115.700 -0.026 0.000 2.817 2 S HA 0.544 5.014 4.470 0.000 0.000 0.262 2 S C 0.813 175.397 174.600 -0.027 0.000 1.051 2 S CA 1.636 59.813 58.200 -0.037 0.000 1.185 2 S CB -0.424 62.741 63.200 -0.057 0.000 1.152 2 S HN 2.657 nan 8.310 nan 0.000 0.653 3 A N 1.220 124.027 122.820 -0.022 0.000 4.513 3 A HA 0.141 4.461 4.320 0.000 0.000 0.285 3 A C 0.968 178.533 177.584 -0.031 0.000 2.175 3 A CA 0.856 52.877 52.037 -0.027 0.000 0.750 3 A CB -1.897 17.083 19.000 -0.034 0.000 1.185 3 A HN 1.946 nan 8.150 nan 0.000 0.384 4 A N -2.156 120.640 122.820 -0.039 0.000 2.395 4 A HA 0.388 4.708 4.320 0.000 0.000 0.221 4 A C 0.454 178.009 177.584 -0.049 0.000 2.886 4 A CA 1.106 53.120 52.037 -0.039 0.000 1.593 4 A CB -0.762 18.218 19.000 -0.033 0.000 0.171 4 A HN 0.859 nan 8.150 nan 0.000 0.569 5 K N -1.408 118.954 120.400 -0.064 0.000 3.705 5 K HA 0.754 5.074 4.320 0.000 0.000 0.259 5 K C 1.292 177.850 176.600 -0.069 0.000 0.995 5 K CA -0.028 56.206 56.287 -0.088 0.000 1.722 5 K CB 0.430 32.843 32.500 -0.146 0.000 3.149 5 K HN 0.535 nan 8.250 nan 0.000 0.897 6 G N -0.232 108.522 108.800 -0.077 0.000 4.314 6 G HA2 -0.116 3.844 3.960 0.000 0.000 0.166 6 G HA3 -0.116 3.844 3.960 0.000 0.000 0.166 6 G C 0.348 175.251 174.900 0.004 0.000 1.213 6 G CA 0.766 45.847 45.100 -0.033 0.000 1.027 6 G HN 0.580 nan 8.290 nan 0.000 0.352 7 D N 0.451 120.821 120.400 -0.050 0.000 2.210 7 D HA -0.424 4.216 4.640 0.000 0.000 0.613 7 D C 1.395 177.714 176.300 0.032 0.000 0.583 7 D CA 3.393 57.364 54.000 -0.048 0.000 1.621 7 D CB -0.888 39.823 40.800 -0.148 0.000 0.176 7 D HN 0.694 nan 8.370 nan 0.000 0.189 8 H N -2.557 116.464 119.070 -0.083 0.000 4.184 8 H HA -0.237 4.319 4.556 0.000 0.000 0.200 8 H C 1.472 176.787 175.328 -0.022 0.000 0.912 8 H CA 1.754 57.772 56.048 -0.049 0.000 1.218 8 H CB -1.423 28.314 29.762 -0.042 0.000 1.119 8 H HN 0.368 nan 8.280 nan 0.000 0.340 9 G N -0.599 108.238 108.800 0.063 0.000 2.448 9 G HA2 0.258 4.218 3.960 0.000 0.000 0.219 9 G HA3 0.258 4.218 3.960 0.000 0.000 0.219 9 G C 0.828 175.747 174.900 0.031 0.000 1.127 9 G CA 1.011 46.138 45.100 0.045 0.000 0.766 9 G HN 0.821 nan 8.290 nan 0.000 0.552 13 A N -0.335 122.594 122.820 0.181 0.000 1.908 13 A HA -0.019 4.301 4.320 0.000 0.000 0.218 13 A C 2.239 179.923 177.584 0.167 0.000 1.181 13 A CA 2.329 54.471 52.037 0.176 0.000 0.627 13 A CB -0.505 18.554 19.000 0.099 0.000 0.818 13 A HN 0.641 nan 8.150 nan 0.000 0.445 14 R N -0.962 119.610 120.500 0.121 0.000 2.081 14 R HA -0.123 4.217 4.340 0.000 0.000 0.235 14 R C 2.177 178.557 176.300 0.133 0.000 1.131 14 R CA 2.025 58.189 56.100 0.106 0.000 0.960 14 R CB -0.528 29.818 30.300 0.077 0.000 0.856 14 R HN 0.512 nan 8.270 nan 0.000 0.436 15 T N -0.575 114.026 114.554 0.078 0.000 2.746 15 T HA -0.157 4.193 4.350 0.000 0.000 0.267 15 T C 1.132 175.733 174.700 -0.165 0.000 1.039 15 T CA 1.569 63.637 62.100 -0.054 0.000 1.142 15 T CB -0.273 68.449 68.868 -0.243 0.000 0.866 15 T HN 0.457 nan 8.240 nan 0.000 0.444 16 W N 1.499 122.810 121.300 0.019 0.000 2.467 16 W HA 0.119 4.779 4.660 -0.000 0.000 0.275 16 W C 2.662 179.161 176.519 -0.032 0.000 1.239 16 W CA 0.101 57.434 57.345 -0.020 0.000 1.266 16 W CB -0.096 29.338 29.460 -0.042 0.000 1.112 16 W HN 0.071 nan 8.180 nan 0.000 0.576 17 R N 0.182 120.782 120.500 0.167 0.000 2.090 17 R HA -0.134 4.206 4.340 0.000 0.000 0.228 17 R C 2.099 178.463 176.300 0.107 0.000 1.110 17 R CA 1.190 57.313 56.100 0.039 0.000 0.973 17 R CB -0.960 29.398 30.300 0.097 0.000 0.869 17 R HN 0.261 nan 8.270 nan 0.000 0.440 18 F N 1.268 121.218 119.950 -0.000 0.000 2.095 18 F HA -0.249 4.278 4.527 0.000 0.000 0.298 18 F C 1.987 177.771 175.800 -0.027 0.000 1.104 18 F CA 1.022 59.028 58.000 0.010 0.000 1.232 18 F CB 0.022 38.996 39.000 -0.044 0.000 0.987 18 F HN 0.030 nan 8.300 nan 0.000 0.475 19 L N -0.385 120.892 121.223 0.090 0.000 2.083 19 L HA -0.226 4.114 4.340 0.000 0.000 0.209 19 L C 2.312 179.198 176.870 0.027 0.000 1.083 19 L CA 1.581 56.396 54.840 -0.041 0.000 0.752 19 L CB -1.004 40.942 42.059 -0.189 0.000 0.899 19 L HN 0.144 nan 8.230 nan 0.000 0.433 20 T N -0.288 114.257 114.554 -0.015 0.000 2.643 20 T HA -0.177 4.173 4.350 0.000 0.000 0.264 20 T C 1.607 176.253 174.700 -0.089 0.000 1.045 20 T CA 1.652 63.664 62.100 -0.147 0.000 1.155 20 T CB -0.407 68.204 68.868 -0.429 0.000 0.863 20 T HN 0.197 nan 8.240 nan 0.000 0.420 21 F N 0.700 120.715 119.950 0.107 0.000 2.416 21 F HA 0.208 4.735 4.527 0.000 0.000 0.296 21 F C 2.627 178.486 175.800 0.098 0.000 1.099 21 F CA 0.216 58.266 58.000 0.084 0.000 1.427 21 F CB -0.078 38.958 39.000 0.060 0.000 1.079 21 F HN 0.251 nan 8.300 nan 0.000 0.536 22 G N -0.750 108.244 108.800 0.323 0.000 2.662 22 G HA2 0.045 4.005 3.960 0.000 0.000 0.212 22 G HA3 0.045 4.005 3.960 0.000 0.000 0.212 22 G C 1.107 176.090 174.900 0.138 0.000 1.141 22 G CA 0.466 45.724 45.100 0.265 0.000 0.797 22 G HN 0.272 nan 8.290 nan 0.000 0.531 23 L N -0.760 120.518 121.223 0.092 0.000 2.691 23 L HA 0.629 4.969 4.340 0.000 0.000 0.185 23 L C 2.673 179.567 176.870 0.041 0.000 1.081 23 L CA 1.376 56.239 54.840 0.038 0.000 0.865 23 L CB -0.544 41.506 42.059 -0.014 0.000 1.370 23 L HN 0.024 nan 8.230 nan 0.000 0.488 24 A N 0.558 123.402 122.820 0.041 0.000 1.845 24 A HA -0.122 4.198 4.320 0.000 0.000 0.215 24 A C 2.152 179.765 177.584 0.047 0.000 1.195 24 A CA 2.258 54.317 52.037 0.036 0.000 0.616 24 A CB -1.143 17.874 19.000 0.029 0.000 0.832 24 A HN 0.459 nan 8.150 nan 0.000 0.443 25 L N -0.676 120.592 121.223 0.076 0.000 2.083 25 L HA -0.121 4.219 4.340 0.000 0.000 0.209 25 L C -0.488 176.432 176.870 0.083 0.000 1.083 25 L CA 1.369 56.269 54.840 0.099 0.000 0.752 25 L CB -1.453 40.714 42.059 0.180 0.000 0.899 25 L HN 0.254 nan 8.230 nan 0.000 0.433 26 P HA -0.094 nan 4.420 nan 0.000 0.217 26 P C 1.790 179.110 177.300 0.034 0.000 1.150 26 P CA 1.204 64.340 63.100 0.060 0.000 0.832 26 P CB 0.148 31.886 31.700 0.064 0.000 0.787 27 S N -0.859 114.857 115.700 0.027 0.000 2.368 27 S HA -0.104 4.366 4.470 0.000 0.000 0.225 27 S C 1.955 176.553 174.600 -0.003 0.000 1.030 27 S CA 1.140 59.343 58.200 0.006 0.000 0.999 27 S CB -1.123 62.080 63.200 0.004 0.000 0.844 27 S HN -0.037 nan 8.310 nan 0.000 0.459 28 V N 1.868 121.787 119.914 0.008 0.000 2.427 28 V HA -0.162 3.958 4.120 0.000 0.000 0.248 28 V C 2.588 178.682 176.094 0.001 0.000 1.051 28 V CA 1.602 63.902 62.300 0.001 0.000 1.048 28 V CB -1.143 30.692 31.823 0.020 0.000 0.666 28 V HN 0.529 nan 8.190 nan 0.000 0.456 29 A N -0.310 122.522 122.820 0.020 0.000 1.898 29 A HA -0.135 4.185 4.320 0.000 0.000 0.216 29 A C 2.227 179.813 177.584 0.004 0.000 1.181 29 A CA 1.661 53.713 52.037 0.025 0.000 0.620 29 A CB -0.495 18.527 19.000 0.038 0.000 0.819 29 A HN 0.480 nan 8.150 nan 0.000 0.442 30 L N -0.881 120.338 121.223 -0.007 0.000 2.017 30 L HA -0.246 4.094 4.340 0.000 0.000 0.208 30 L C 2.682 179.514 176.870 -0.063 0.000 1.073 30 L CA 1.380 56.205 54.840 -0.025 0.000 0.745 30 L CB -0.534 41.512 42.059 -0.022 0.000 0.894 30 L HN 0.487 nan 8.230 nan 0.000 0.432 31 C N -0.965 118.290 119.300 -0.076 0.000 2.432 31 C HA -0.125 4.335 4.460 0.000 0.000 0.280 31 C C 2.862 177.741 174.990 -0.186 0.000 1.353 31 C CA 1.216 60.157 59.018 -0.128 0.000 1.766 31 C CB -0.867 26.805 27.740 -0.114 0.000 1.924 31 C HN 0.532 nan 8.230 nan 0.000 0.509 32 T N 1.209 115.681 114.554 -0.135 0.000 2.821 32 T HA -0.108 4.242 4.350 0.000 0.000 0.267 32 T C 1.822 176.458 174.700 -0.106 0.000 1.046 32 T CA 0.882 62.886 62.100 -0.160 0.000 1.139 32 T CB -0.245 68.628 68.868 0.008 0.000 0.871 32 T HN 0.438 nan 8.240 nan 0.000 0.454 33 L N 2.067 123.265 121.223 -0.041 0.000 1.988 33 L HA -0.094 4.246 4.340 0.000 0.000 0.207 33 L C 2.232 179.064 176.870 -0.062 0.000 1.071 33 L CA 1.892 56.732 54.840 0.001 0.000 0.744 33 L CB -1.170 40.889 42.059 -0.001 0.000 0.893 33 L HN 0.306 nan 8.230 nan 0.000 0.433 34 N N -0.599 118.010 118.700 -0.152 0.000 2.094 34 N HA -0.206 4.534 4.740 0.000 0.000 0.191 34 N C 1.680 176.968 175.510 -0.371 0.000 1.023 34 N CA 1.974 54.844 53.050 -0.300 0.000 0.857 34 N CB 0.175 38.476 38.487 -0.309 0.000 1.013 34 N HN 0.386 nan 8.380 nan 0.000 0.426 35 S N -0.452 115.037 115.700 -0.351 0.000 2.357 35 S HA -0.043 4.427 4.470 0.000 0.000 0.221 35 S C 0.495 174.943 174.600 -0.253 0.000 1.031 35 S CA 0.661 58.595 58.200 -0.444 0.000 0.982 35 S CB -0.272 62.460 63.200 -0.779 0.000 0.853 35 S HN 0.464 nan 8.310 nan 0.000 0.458 36 W N 1.393 122.680 121.300 -0.022 0.000 2.666 36 W HA 0.470 5.130 4.660 0.000 0.000 0.445 36 W C 0.630 177.156 176.519 0.011 0.000 0.693 36 W CA -0.526 56.817 57.345 -0.003 0.000 2.192 36 W CB 0.098 29.554 29.460 -0.007 0.000 1.086 36 W HN 0.223 nan 8.180 nan 0.000 0.747 37 L N -1.540 119.822 121.223 0.231 0.000 2.249 37 L HA 0.111 4.451 4.340 0.000 0.000 0.204 37 L C 1.563 178.617 176.870 0.307 0.000 1.135 37 L CA 0.764 55.735 54.840 0.218 0.000 1.070 37 L CB -0.213 41.951 42.059 0.175 0.000 2.194 37 L HN -0.070 nan 8.230 nan 0.000 0.504 38 H N -0.153 118.943 119.070 0.045 0.000 2.547 38 H HA 0.275 4.831 4.556 0.000 0.000 0.266 38 H C 1.710 177.070 175.328 0.053 0.000 0.988 38 H CA 0.391 56.458 56.048 0.030 0.000 1.147 38 H CB -0.492 29.270 29.762 0.000 0.000 1.365 38 H HN 0.416 nan 8.280 nan 0.000 0.589 39 S N -0.254 115.579 115.700 0.221 0.000 2.110 39 S HA 0.168 4.638 4.470 0.000 0.000 0.152 39 S C 1.047 175.723 174.600 0.126 0.000 1.404 39 S CA -0.014 58.312 58.200 0.209 0.000 2.390 39 S CB -0.803 62.608 63.200 0.351 0.000 0.276 39 S HN 0.594 nan 8.310 nan 0.000 0.349 40 G N 1.523 110.356 108.800 0.055 0.000 3.379 40 G HA2 -0.107 3.853 3.960 0.000 0.000 0.653 40 G HA3 -0.107 3.853 3.960 0.000 0.000 0.653 40 G C -0.553 174.369 174.900 0.037 0.000 0.872 40 G CA -0.168 44.907 45.100 -0.043 0.000 0.754 40 G HN 0.903 nan 8.290 nan 0.000 0.467 41 H N 2.059 121.156 119.070 0.046 0.000 3.157 41 H HA 0.100 4.656 4.556 -0.000 0.000 0.299 41 H C 1.540 176.883 175.328 0.026 0.000 0.961 41 H CA 0.534 56.603 56.048 0.035 0.000 1.428 41 H CB 0.401 30.175 29.762 0.020 0.000 1.459 41 H HN 0.537 nan 8.280 nan 0.000 0.566 42 R N 2.488 123.081 120.500 0.155 0.000 2.357 42 R HA 0.066 4.406 4.340 0.000 0.000 0.296 42 R C 0.514 176.853 176.300 0.064 0.000 1.052 42 R CA -0.713 55.439 56.100 0.088 0.000 0.988 42 R CB 1.162 31.506 30.300 0.073 0.000 1.025 42 R HN 0.571 nan 8.270 nan 0.000 0.469 43 E N 4.445 124.671 120.200 0.044 0.000 2.606 43 E HA -0.105 4.245 4.350 0.000 0.000 0.248 43 E C -0.047 176.564 176.600 0.018 0.000 1.005 43 E CA 0.377 56.789 56.400 0.020 0.000 0.946 43 E CB 0.302 30.012 29.700 0.016 0.000 0.928 43 E HN 0.412 nan 8.360 nan 0.000 0.494 44 R N 4.872 125.364 120.500 -0.014 0.000 2.538 44 R HA 0.164 4.504 4.340 0.000 0.000 0.282 44 R C -1.957 174.369 176.300 0.043 0.000 1.009 44 R CA -1.015 55.087 56.100 0.004 0.000 1.063 44 R CB -0.261 29.969 30.300 -0.117 0.000 0.945 44 R HN 0.138 nan 8.270 nan 0.000 0.414 45 P HA 0.070 nan 4.420 nan 0.000 0.272 45 P C -0.496 176.937 177.300 0.221 0.000 1.230 45 P CA -0.408 62.778 63.100 0.143 0.000 0.788 45 P CB 0.716 32.501 31.700 0.142 0.000 0.949 46 A N 2.266 125.189 122.820 0.171 0.000 2.520 46 A HA 0.105 4.425 4.320 0.000 0.000 0.235 46 A C -0.066 177.684 177.584 0.276 0.000 1.065 46 A CA -0.186 51.976 52.037 0.208 0.000 0.764 46 A CB -0.669 18.401 19.000 0.117 0.000 1.002 46 A HN 0.581 nan 8.150 nan 0.000 0.502 47 F N 2.446 122.520 119.950 0.206 0.000 2.427 47 F HA 0.589 5.116 4.527 0.000 0.000 0.352 47 F C -0.195 175.583 175.800 -0.037 0.000 1.100 47 F CA -0.313 57.726 58.000 0.064 0.000 1.191 47 F CB 0.399 39.394 39.000 -0.008 0.000 1.128 47 F HN 0.389 nan 8.300 nan 0.000 0.533 48 I N 8.003 127.984 120.570 -0.981 0.000 2.478 48 I HA 0.268 4.438 4.170 0.000 0.000 0.287 48 I C -2.192 173.107 176.117 -1.364 0.000 1.042 48 I CA -2.104 58.628 61.300 -0.946 0.000 1.067 48 I CB 2.057 39.565 38.000 -0.820 0.000 1.233 48 I HN 0.448 nan 8.210 nan 0.000 0.431 49 P HA 0.053 nan 4.420 nan 0.000 0.232 49 P C -0.773 176.172 177.300 -0.593 0.000 1.738 49 P CA -0.075 62.622 63.100 -0.671 0.000 0.948 49 P CB -0.682 30.869 31.700 -0.249 0.000 1.943 50 Y N 0.635 120.651 120.300 -0.474 0.000 2.712 50 Y HA -0.073 4.477 4.550 0.000 0.000 0.333 50 Y C 2.224 177.900 175.900 -0.372 0.000 1.225 50 Y CA 0.585 58.478 58.100 -0.343 0.000 1.499 50 Y CB 0.135 38.364 38.460 -0.384 0.000 1.288 50 Y HN 0.343 nan 8.280 nan 0.000 0.575 51 H N 1.979 121.148 119.070 0.166 0.000 2.529 51 H HA -0.084 4.472 4.556 0.000 0.000 0.277 51 H C 1.550 176.950 175.328 0.120 0.000 0.999 51 H CA 1.424 57.540 56.048 0.113 0.000 1.256 51 H CB 0.187 30.016 29.762 0.112 0.000 1.402 51 H HN 0.782 nan 8.280 nan 0.000 0.566 52 H N -0.883 118.273 119.070 0.142 0.000 2.539 52 H HA 0.239 4.795 4.556 0.000 0.000 0.269 52 H C 0.486 175.844 175.328 0.050 0.000 0.980 52 H CA -0.021 56.071 56.048 0.073 0.000 1.152 52 H CB 0.085 29.864 29.762 0.029 0.000 1.407 52 H HN 0.143 nan 8.280 nan 0.000 0.564 53 L N 0.065 121.149 121.223 -0.231 0.000 2.279 53 L HA 0.404 4.744 4.340 0.000 0.000 0.262 53 L C 0.432 177.276 176.870 -0.042 0.000 1.019 53 L CA -1.546 53.199 54.840 -0.159 0.000 0.823 53 L CB 1.391 43.297 42.059 -0.256 0.000 1.358 53 L HN -0.086 nan 8.230 nan 0.000 0.432 54 R N 0.568 121.078 120.500 0.015 0.000 3.405 54 R HA -0.144 4.196 4.340 0.000 0.000 0.258 54 R C -0.501 175.828 176.300 0.048 0.000 1.030 54 R CA 0.293 56.428 56.100 0.058 0.000 0.691 54 R CB -1.968 28.370 30.300 0.063 0.000 1.093 54 R HN 0.297 nan 8.270 nan 0.000 0.448 55 I N 1.009 121.608 120.570 0.050 0.000 2.775 55 I HA -0.059 4.111 4.170 0.000 0.000 0.290 55 I C 0.823 176.924 176.117 -0.026 0.000 1.203 55 I CA 0.834 62.149 61.300 0.025 0.000 1.433 55 I CB 0.332 38.354 38.000 0.036 0.000 1.354 55 I HN 0.145 nan 8.210 nan 0.000 0.579 56 R N 4.712 125.173 120.500 -0.064 0.000 2.680 56 R HA 0.204 4.544 4.340 0.000 0.000 0.278 56 R C 0.622 176.844 176.300 -0.129 0.000 1.582 56 R CA -0.213 55.796 56.100 -0.151 0.000 1.177 56 R CB 1.151 31.377 30.300 -0.123 0.000 1.232 56 R HN 0.746 nan 8.270 nan 0.000 0.528 57 T N -2.096 112.367 114.554 -0.152 0.000 3.014 57 T HA 0.209 4.559 4.350 0.000 0.000 0.250 57 T C 0.595 175.213 174.700 -0.136 0.000 1.060 57 T CA 0.178 62.213 62.100 -0.109 0.000 1.040 57 T CB 0.932 69.754 68.868 -0.076 0.000 0.971 57 T HN 0.320 nan 8.240 nan 0.000 0.497 58 K N 1.646 121.917 120.400 -0.214 0.000 2.557 58 K HA 0.447 4.767 4.320 0.000 0.000 0.257 58 K C -3.168 173.219 176.600 -0.355 0.000 0.933 58 K CA -1.590 54.566 56.287 -0.219 0.000 0.820 58 K CB 1.880 34.276 32.500 -0.173 0.000 1.330 58 K HN -0.113 nan 8.250 nan 0.000 0.432 59 P HA 0.105 nan 4.420 nan 0.000 0.271 59 P C -0.629 176.410 177.300 -0.436 0.000 1.218 59 P CA -0.011 62.873 63.100 -0.360 0.000 0.780 59 P CB 0.254 31.835 31.700 -0.198 0.000 0.901 60 F N 0.266 119.943 119.950 -0.455 0.000 2.563 60 F HA -0.024 4.503 4.527 -0.000 0.000 0.363 60 F C 1.809 177.148 175.800 -0.769 0.000 1.123 60 F CA 0.262 57.727 58.000 -0.891 0.000 1.307 60 F CB 0.063 38.130 39.000 -1.555 0.000 1.115 60 F HN 0.238 nan 8.300 nan 0.000 0.592 61 S N 2.231 117.689 115.700 -0.404 0.000 2.906 61 S HA 0.024 4.494 4.470 0.000 0.000 0.234 61 S C -0.899 173.808 174.600 0.178 0.000 0.973 61 S CA -0.177 58.003 58.200 -0.033 0.000 1.036 61 S CB -1.056 62.228 63.200 0.141 0.000 0.798 61 S HN 0.580 nan 8.310 nan 0.000 0.498 62 W N -2.138 119.241 121.300 0.130 0.000 3.074 62 W HA 0.682 5.342 4.660 -0.000 0.000 0.332 62 W C 0.401 176.936 176.519 0.027 0.000 1.253 62 W CA -0.610 56.766 57.345 0.053 0.000 1.180 62 W CB -0.088 29.381 29.460 0.015 0.000 1.445 62 W HN 0.178 nan 8.180 nan 0.000 0.573 63 G N 1.957 110.900 108.800 0.237 0.000 2.634 63 G HA2 -0.402 3.558 3.960 0.000 0.000 0.309 63 G HA3 -0.402 3.558 3.960 0.000 0.000 0.309 63 G C 0.436 175.357 174.900 0.034 0.000 1.265 63 G CA 1.534 46.696 45.100 0.103 0.000 0.998 63 G HN 1.379 nan 8.290 nan 0.000 0.551 64 D N 1.168 121.585 120.400 0.028 0.000 2.325 64 D HA 0.383 5.023 4.640 0.000 0.000 0.225 64 D C 1.763 178.078 176.300 0.025 0.000 1.096 64 D CA 1.039 55.057 54.000 0.029 0.000 0.844 64 D CB -0.366 40.463 40.800 0.047 0.000 0.925 64 D HN 2.162 nan 8.370 nan 0.000 0.513 65 G N 0.964 109.757 108.800 -0.012 0.000 2.184 65 G HA2 -0.396 3.564 3.960 0.000 0.000 0.264 65 G HA3 -0.396 3.564 3.960 0.000 0.000 0.264 65 G C 0.916 175.844 174.900 0.046 0.000 0.975 65 G CA 0.483 45.545 45.100 -0.064 0.000 0.642 65 G HN 0.527 nan 8.290 nan 0.000 0.536 66 N N -0.400 118.387 118.700 0.146 0.000 2.171 66 N HA 0.203 4.943 4.740 0.000 0.000 0.212 66 N C 0.061 175.605 175.510 0.058 0.000 1.184 66 N CA 0.005 53.127 53.050 0.120 0.000 0.888 66 N CB 0.389 38.876 38.487 -0.001 0.000 1.038 66 N HN 0.524 nan 8.380 nan 0.000 0.517 67 H N -0.603 118.508 119.070 0.068 0.000 2.466 67 H HA 0.303 4.859 4.556 0.000 0.000 0.338 67 H C 0.164 175.456 175.328 -0.061 0.000 1.091 67 H CA -0.663 55.345 56.048 -0.066 0.000 1.207 67 H CB 1.270 30.919 29.762 -0.189 0.000 1.466 67 H HN 0.030 nan 8.280 nan 0.000 0.493 68 T N -0.450 114.101 114.554 -0.005 0.000 2.856 68 T HA -0.051 4.299 4.350 0.000 0.000 0.306 68 T C 1.417 176.157 174.700 0.067 0.000 1.062 68 T CA -0.406 61.594 62.100 -0.165 0.000 1.083 68 T CB 0.449 69.337 68.868 0.033 0.000 0.984 68 T HN 0.518 nan 8.240 nan 0.000 0.542 69 F N 0.728 120.534 119.950 -0.240 0.000 2.115 69 F HA 0.018 4.545 4.527 0.000 0.000 0.300 69 F C 1.223 176.599 175.800 -0.705 0.000 1.092 69 F CA 1.430 58.939 58.000 -0.818 0.000 1.245 69 F CB -0.136 38.165 39.000 -1.165 0.000 0.995 69 F HN 0.593 nan 8.300 nan 0.000 0.481 70 F N -1.160 118.824 119.950 0.056 0.000 2.942 70 F HA 0.173 4.700 4.527 -0.000 0.000 0.324 70 F C 0.064 175.899 175.800 0.057 0.000 1.265 70 F CA -0.756 57.261 58.000 0.028 0.000 1.255 70 F CB -0.707 38.337 39.000 0.073 0.000 1.048 70 F HN -0.179 nan 8.300 nan 0.000 0.512 71 H N 1.621 120.751 119.070 0.099 0.000 3.070 71 H HA 0.023 4.579 4.556 -0.000 0.000 0.313 71 H C -0.008 175.388 175.328 0.114 0.000 0.997 71 H CA 0.458 56.577 56.048 0.119 0.000 1.438 71 H CB 0.420 30.277 29.762 0.158 0.000 1.455 71 H HN 0.184 nan 8.280 nan 0.000 0.575 72 N N 6.101 124.567 118.700 -0.389 0.000 2.518 72 N HA 0.198 4.938 4.740 0.000 0.000 0.254 72 N C -2.167 173.091 175.510 -0.421 0.000 0.979 72 N CA -2.509 50.389 53.050 -0.254 0.000 0.930 72 N CB 1.560 39.976 38.487 -0.118 0.000 1.152 72 N HN 0.419 nan 8.380 nan 0.000 0.505 73 P HA -0.157 nan 4.420 nan 0.000 0.217 73 P C 1.340 178.657 177.300 0.028 0.000 1.151 73 P CA 0.963 64.066 63.100 0.005 0.000 0.849 73 P CB 0.388 32.156 31.700 0.112 0.000 0.787 74 R N 0.074 120.555 120.500 -0.030 0.000 2.096 74 R HA -0.082 4.258 4.340 0.000 0.000 0.235 74 R C 1.590 177.886 176.300 -0.006 0.000 1.127 74 R CA 2.055 58.126 56.100 -0.048 0.000 0.968 74 R CB -0.538 29.695 30.300 -0.111 0.000 0.861 74 R HN 0.227 nan 8.270 nan 0.000 0.440 75 V N -3.896 116.037 119.914 0.032 0.000 3.502 75 V HA 0.298 4.418 4.120 0.000 0.000 0.288 75 V C -0.322 175.896 176.094 0.207 0.000 1.461 75 V CA -0.287 62.102 62.300 0.150 0.000 1.029 75 V CB 0.100 31.955 31.823 0.053 0.000 0.843 75 V HN 0.039 nan 8.190 nan 0.000 0.438 76 N N 3.973 122.704 118.700 0.051 0.000 2.546 76 N HA 0.479 5.219 4.740 0.000 0.000 0.238 76 N C -2.895 172.626 175.510 0.017 0.000 0.984 76 N CA -1.326 51.721 53.050 -0.004 0.000 0.935 76 N CB 1.778 40.194 38.487 -0.119 0.000 1.122 76 N HN 0.365 nan 8.380 nan 0.000 0.510 77 P HA 0.118 nan 4.420 nan 0.000 0.277 77 P C -0.298 176.931 177.300 -0.118 0.000 1.240 77 P CA -0.262 62.620 63.100 -0.363 0.000 0.798 77 P CB 1.467 32.704 31.700 -0.773 0.000 0.979 78 L N 3.094 124.208 121.223 -0.182 0.000 2.479 78 L HA 0.206 4.546 4.340 0.000 0.000 0.249 78 L C -1.067 175.729 176.870 -0.123 0.000 1.178 78 L CA -2.001 52.747 54.840 -0.153 0.000 0.811 78 L CB -0.084 41.842 42.059 -0.222 0.000 1.187 78 L HN 0.199 nan 8.230 nan 0.000 0.480 79 P HA -0.140 nan 4.420 nan 0.000 0.220 79 P C 1.027 178.344 177.300 0.029 0.000 1.144 79 P CA 1.224 64.341 63.100 0.028 0.000 0.800 79 P CB 0.042 31.742 31.700 0.001 0.000 0.772 80 T N -5.327 109.146 114.554 -0.135 0.000 3.122 80 T HA 0.516 4.866 4.350 0.000 0.000 0.250 80 T C 0.825 175.195 174.700 -0.549 0.000 1.067 80 T CA 0.080 62.063 62.100 -0.194 0.000 0.966 80 T CB -0.197 68.596 68.868 -0.125 0.000 1.002 80 T HN 0.264 nan 8.240 nan 0.000 0.542 81 G N 0.432 108.568 108.800 -1.106 0.000 2.408 81 G HA2 0.066 4.026 3.960 0.000 0.000 0.682 81 G HA3 0.066 4.026 3.960 0.000 0.000 0.682 81 G C -1.077 173.350 174.900 -0.789 0.000 1.303 81 G CA -1.190 42.893 45.100 -1.695 0.000 0.966 81 G HN 0.255 nan 8.290 nan 0.000 0.560 82 Y N 1.317 121.348 120.300 -0.448 0.000 2.550 82 Y HA 0.345 4.895 4.550 0.000 0.000 0.343 82 Y C 1.683 177.521 175.900 -0.104 0.000 1.245 82 Y CA 0.695 58.697 58.100 -0.163 0.000 1.462 82 Y CB 0.420 38.835 38.460 -0.075 0.000 1.340 82 Y HN 0.541 nan 8.280 nan 0.000 0.604 83 E N 1.449 121.750 120.200 0.168 0.000 2.345 83 E HA 0.162 4.512 4.350 0.000 0.000 0.259 83 E C -0.322 176.332 176.600 0.090 0.000 1.117 83 E CA -0.972 55.498 56.400 0.115 0.000 0.913 83 E CB 0.698 30.503 29.700 0.175 0.000 1.057 83 E HN 0.389 nan 8.360 nan 0.000 0.432 84 K N 0.000 120.437 120.400 0.061 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.310 56.287 0.039 0.000 0.838 84 K CB 0.000 32.517 32.500 0.028 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543