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 3b73_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXRQSGSWX TIWDDRILEI IHEEGNGSPK ELEDRDEIRI SKSSVSRRLK DATA SEQUENCE KLADHDLLQP LANGVYVITE EGEAYLNGEY DAGKERYIN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.484 175.510 -0.043 0.000 1.280 -1 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 -1 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 3 Q N 1.956 121.740 119.800 -0.027 0.000 2.569 3 Q HA 0.328 4.665 4.340 -0.005 0.000 0.226 3 Q C -0.650 175.446 176.000 0.161 0.000 1.136 3 Q CA 0.052 55.881 55.803 0.043 0.000 0.947 3 Q CB 1.639 30.393 28.738 0.027 0.000 1.218 3 Q HN 0.515 nan 8.270 nan 0.000 0.547 4 S N -0.062 115.698 115.700 0.100 0.000 2.603 4 S HA 0.587 5.055 4.470 -0.005 0.000 0.268 4 S C 0.405 174.914 174.600 -0.152 0.000 1.317 4 S CA -0.403 57.811 58.200 0.023 0.000 1.012 4 S CB 1.030 64.188 63.200 -0.071 0.000 0.926 4 S HN 0.630 nan 8.310 nan 0.000 0.539 5 G N 0.357 108.912 108.800 -0.409 0.000 2.412 5 G HA2 0.397 4.354 3.960 -0.005 0.000 0.318 5 G HA3 0.397 4.354 3.960 -0.005 0.000 0.318 5 G C 0.877 175.450 174.900 -0.544 0.000 1.146 5 G CA -0.401 44.431 45.100 -0.446 0.000 0.882 5 G HN 0.723 nan 8.290 nan 0.000 0.501 6 S N 0.097 115.663 115.700 -0.224 0.000 2.474 6 S HA -0.039 4.428 4.470 -0.005 0.000 0.235 6 S C 1.003 175.543 174.600 -0.100 0.000 0.997 6 S CA 0.242 58.369 58.200 -0.121 0.000 0.949 6 S CB -0.377 62.827 63.200 0.005 0.000 0.766 6 S HN 0.684 nan 8.310 nan 0.000 0.517 10 I N -0.325 120.026 120.570 -0.365 0.000 2.493 10 I HA 0.100 4.267 4.170 -0.005 0.000 0.254 10 I C 1.494 177.310 176.117 -0.501 0.000 1.160 10 I CA 0.829 61.822 61.300 -0.512 0.000 1.445 10 I CB -0.017 37.560 38.000 -0.705 0.000 1.086 10 I HN 0.739 nan 8.210 nan 0.000 0.433 11 W N 0.855 122.137 121.300 -0.030 0.000 2.519 11 W HA -0.107 4.551 4.660 -0.003 0.000 0.266 11 W C 2.082 178.591 176.519 -0.017 0.000 1.253 11 W CA 0.097 57.431 57.345 -0.018 0.000 1.274 11 W CB -0.416 29.035 29.460 -0.015 0.000 1.114 11 W HN 0.109 nan 8.180 nan 0.000 0.596 12 D N 0.718 121.179 120.400 0.103 0.000 2.116 12 D HA -0.201 4.436 4.640 -0.005 0.000 0.193 12 D C 1.415 177.742 176.300 0.045 0.000 0.998 12 D CA 1.759 55.786 54.000 0.044 0.000 0.836 12 D CB -0.573 40.185 40.800 -0.070 0.000 0.951 12 D HN 0.118 nan 8.370 nan 0.000 0.449 13 D N -0.168 120.241 120.400 0.014 0.000 2.117 13 D HA -0.068 4.569 4.640 -0.005 0.000 0.198 13 D C 2.190 178.526 176.300 0.060 0.000 0.982 13 D CA 0.600 54.634 54.000 0.057 0.000 0.828 13 D CB 0.090 40.888 40.800 -0.003 0.000 0.967 13 D HN 0.000 nan 8.370 nan 0.000 0.464 14 R N 0.385 120.921 120.500 0.060 0.000 2.073 14 R HA -0.045 4.292 4.340 -0.005 0.000 0.234 14 R C 2.552 178.927 176.300 0.124 0.000 1.134 14 R CA 0.564 56.730 56.100 0.111 0.000 0.952 14 R CB -1.063 29.367 30.300 0.217 0.000 0.850 14 R HN 0.330 nan 8.270 nan 0.000 0.433 15 I N 0.946 121.597 120.570 0.134 0.000 2.163 15 I HA -0.285 3.882 4.170 -0.005 0.000 0.243 15 I C 2.400 178.576 176.117 0.099 0.000 1.085 15 I CA 1.192 62.554 61.300 0.104 0.000 1.347 15 I CB -0.348 37.701 38.000 0.082 0.000 1.044 15 I HN 0.046 nan 8.210 nan 0.000 0.408 16 L N 0.266 121.552 121.223 0.105 0.000 2.042 16 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 16 L C 2.515 179.465 176.870 0.134 0.000 1.076 16 L CA 1.571 56.484 54.840 0.123 0.000 0.749 16 L CB -0.555 41.594 42.059 0.151 0.000 0.893 16 L HN 0.264 nan 8.230 nan 0.000 0.432 17 E N 0.036 120.302 120.200 0.111 0.000 2.110 17 E HA -0.213 4.134 4.350 -0.005 0.000 0.193 17 E C 2.245 178.930 176.600 0.142 0.000 0.988 17 E CA 1.164 57.631 56.400 0.112 0.000 0.804 17 E CB -0.057 29.684 29.700 0.069 0.000 0.745 17 E HN 0.473 nan 8.360 nan 0.000 0.458 18 I N 0.710 121.349 120.570 0.114 0.000 2.286 18 I HA -0.234 3.933 4.170 -0.005 0.000 0.245 18 I C 2.229 178.403 176.117 0.094 0.000 1.104 18 I CA 0.930 62.288 61.300 0.095 0.000 1.397 18 I CB -0.058 37.990 38.000 0.081 0.000 1.072 18 I HN 0.102 nan 8.210 nan 0.000 0.417 19 I N 0.003 120.638 120.570 0.107 0.000 2.315 19 I HA -0.320 3.847 4.170 -0.005 0.000 0.248 19 I C 2.624 178.807 176.117 0.109 0.000 1.117 19 I CA 1.378 62.739 61.300 0.101 0.000 1.404 19 I CB -0.574 37.492 38.000 0.110 0.000 1.071 19 I HN 0.330 nan 8.210 nan 0.000 0.419 20 H N 1.590 120.692 119.070 0.054 0.000 2.352 20 H HA -0.250 4.304 4.556 -0.004 0.000 0.299 20 H C 2.149 177.500 175.328 0.038 0.000 1.097 20 H CA 2.345 58.421 56.048 0.047 0.000 1.311 20 H CB -0.006 29.784 29.762 0.046 0.000 1.377 20 H HN 0.525 nan 8.280 nan 0.000 0.504 21 E N -0.458 119.730 120.200 -0.019 0.000 2.158 21 E HA -0.105 4.242 4.350 -0.005 0.000 0.191 21 E C 1.636 178.197 176.600 -0.065 0.000 0.982 21 E CA 1.006 57.356 56.400 -0.083 0.000 0.823 21 E CB 0.068 29.790 29.700 0.037 0.000 0.766 21 E HN 0.467 nan 8.360 nan 0.000 0.468 22 E N 0.043 120.233 120.200 -0.016 0.000 2.318 22 E HA 0.071 4.418 4.350 -0.005 0.000 0.193 22 E C 1.449 178.042 176.600 -0.011 0.000 0.998 22 E CA 0.881 57.278 56.400 -0.005 0.000 0.859 22 E CB 0.937 30.649 29.700 0.020 0.000 0.812 22 E HN 0.516 nan 8.360 nan 0.000 0.492 23 G N 1.843 110.633 108.800 -0.017 0.000 2.729 23 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.216 23 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.216 23 G C 0.297 175.212 174.900 0.026 0.000 1.252 23 G CA 0.290 45.386 45.100 -0.008 0.000 0.751 23 G HN 0.440 nan 8.290 nan 0.000 0.527 24 N N 0.355 119.076 118.700 0.036 0.000 2.571 24 N HA 0.733 5.470 4.740 -0.005 0.000 0.273 24 N C -0.254 175.299 175.510 0.071 0.000 1.340 24 N CA 0.160 53.246 53.050 0.060 0.000 0.789 24 N CB 1.394 39.911 38.487 0.050 0.000 1.514 24 N HN 1.257 nan 8.380 nan 0.000 0.499 25 G N -1.401 107.461 108.800 0.104 0.000 2.660 25 G HA2 0.664 4.621 3.960 -0.005 0.000 0.294 25 G HA3 0.664 4.621 3.960 -0.005 0.000 0.294 25 G C -1.533 173.450 174.900 0.140 0.000 1.369 25 G CA -0.689 44.472 45.100 0.101 0.000 0.912 25 G HN 1.045 nan 8.290 nan 0.000 0.479 26 S N 0.690 116.452 115.700 0.104 0.000 2.579 26 S HA 0.704 5.171 4.470 -0.005 0.000 0.272 26 S C -2.451 172.189 174.600 0.066 0.000 1.141 26 S CA -1.249 57.023 58.200 0.119 0.000 0.843 26 S CB 2.511 65.767 63.200 0.093 0.000 1.122 26 S HN 0.228 nan 8.310 nan 0.000 0.468 27 P HA -0.084 nan 4.420 nan 0.000 0.214 27 P C 1.430 178.736 177.300 0.009 0.000 1.163 27 P CA 1.251 64.362 63.100 0.017 0.000 0.883 27 P CB 0.067 31.779 31.700 0.021 0.000 0.788 28 K N 0.083 120.493 120.400 0.016 0.000 2.020 28 K HA -0.243 4.074 4.320 -0.005 0.000 0.212 28 K C 2.093 178.697 176.600 0.006 0.000 1.050 28 K CA 2.187 58.478 56.287 0.007 0.000 0.929 28 K CB -0.253 32.254 32.500 0.011 0.000 0.714 28 K HN 0.105 nan 8.250 nan 0.000 0.443 29 E N 0.579 120.788 120.200 0.016 0.000 2.208 29 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 29 E C 1.899 178.507 176.600 0.014 0.000 0.988 29 E CA 1.049 57.458 56.400 0.015 0.000 0.828 29 E CB -0.446 29.268 29.700 0.022 0.000 0.763 29 E HN 0.351 nan 8.360 nan 0.000 0.478 30 L N 0.390 121.621 121.223 0.014 0.000 2.072 30 L HA -0.100 4.237 4.340 -0.005 0.000 0.205 30 L C 2.629 179.493 176.870 -0.009 0.000 1.079 30 L CA 1.465 56.311 54.840 0.010 0.000 0.752 30 L CB -0.403 41.662 42.059 0.010 0.000 0.906 30 L HN 0.173 nan 8.230 nan 0.000 0.436 31 E N 0.711 120.896 120.200 -0.024 0.000 2.114 31 E HA -0.277 4.070 4.350 -0.005 0.000 0.199 31 E C 1.519 178.096 176.600 -0.038 0.000 1.008 31 E CA 1.842 58.215 56.400 -0.047 0.000 0.810 31 E CB -0.179 29.495 29.700 -0.042 0.000 0.739 31 E HN 0.381 nan 8.360 nan 0.000 0.456 32 D N -0.032 120.356 120.400 -0.019 0.000 2.363 32 D HA -0.044 4.593 4.640 -0.005 0.000 0.220 32 D C 0.226 176.522 176.300 -0.006 0.000 0.994 32 D CA 0.273 54.265 54.000 -0.013 0.000 0.890 32 D CB -0.011 40.787 40.800 -0.005 0.000 0.906 32 D HN 0.046 nan 8.370 nan 0.000 0.530 33 R N 1.169 121.669 120.500 -0.001 0.000 2.594 33 R HA 0.022 4.360 4.340 -0.005 0.000 0.272 33 R C 0.648 176.955 176.300 0.011 0.000 1.074 33 R CA -0.031 56.077 56.100 0.013 0.000 1.105 33 R CB 0.527 30.844 30.300 0.029 0.000 1.008 33 R HN -0.049 nan 8.270 nan 0.000 0.472 34 D N 1.798 122.212 120.400 0.022 0.000 2.178 34 D HA -0.116 4.522 4.640 -0.005 0.000 0.202 34 D C 1.039 177.369 176.300 0.050 0.000 0.974 34 D CA 1.363 55.378 54.000 0.026 0.000 0.841 34 D CB 0.275 41.093 40.800 0.030 0.000 0.953 34 D HN 0.528 nan 8.370 nan 0.000 0.478 35 E N -0.368 119.877 120.200 0.075 0.000 2.427 35 E HA 0.020 4.367 4.350 -0.005 0.000 0.196 35 E C 0.068 176.798 176.600 0.216 0.000 1.028 35 E CA 0.307 56.794 56.400 0.144 0.000 0.864 35 E CB 0.385 30.163 29.700 0.129 0.000 0.813 35 E HN 0.197 nan 8.360 nan 0.000 0.514 36 I N 1.573 122.184 120.570 0.068 0.000 2.312 36 I HA 0.173 4.341 4.170 -0.005 0.000 0.290 36 I C 0.437 176.367 176.117 -0.312 0.000 1.008 36 I CA -0.290 60.960 61.300 -0.083 0.000 1.226 36 I CB 1.173 39.132 38.000 -0.069 0.000 1.371 36 I HN -0.038 nan 8.210 nan 0.000 0.468 37 R N 6.574 126.601 120.500 -0.789 0.000 2.633 37 R HA 0.398 4.735 4.340 -0.005 0.000 0.348 37 R C 0.087 175.937 176.300 -0.750 0.000 1.100 37 R CA -0.074 55.648 56.100 -0.629 0.000 1.068 37 R CB 0.251 30.318 30.300 -0.388 0.000 1.351 37 R HN 0.631 nan 8.270 nan 0.000 0.575 38 I N -2.513 117.587 120.570 -0.784 0.000 3.023 38 I HA 0.533 4.700 4.170 -0.005 0.000 0.312 38 I C 0.549 176.487 176.117 -0.298 0.000 1.056 38 I CA -1.219 59.759 61.300 -0.537 0.000 1.033 38 I CB 1.839 39.473 38.000 -0.610 0.000 1.233 38 I HN -0.115 nan 8.210 nan 0.000 0.462 39 S N 1.615 117.198 115.700 -0.196 0.000 2.600 39 S HA 0.190 4.657 4.470 -0.005 0.000 0.265 39 S C 0.893 175.434 174.600 -0.099 0.000 1.325 39 S CA -0.382 57.744 58.200 -0.123 0.000 1.002 39 S CB 1.351 64.500 63.200 -0.086 0.000 0.921 39 S HN 0.906 nan 8.310 nan 0.000 0.554 40 K N 0.731 121.089 120.400 -0.069 0.000 2.103 40 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 40 K C 2.218 178.795 176.600 -0.039 0.000 1.048 40 K CA 1.833 58.091 56.287 -0.048 0.000 0.930 40 K CB -0.629 31.853 32.500 -0.031 0.000 0.716 40 K HN 0.820 nan 8.250 nan 0.000 0.444 41 S N -0.403 115.276 115.700 -0.036 0.000 2.406 41 S HA -0.058 4.409 4.470 -0.005 0.000 0.228 41 S C 2.039 176.622 174.600 -0.029 0.000 1.020 41 S CA 1.319 59.504 58.200 -0.024 0.000 0.965 41 S CB -0.058 63.131 63.200 -0.018 0.000 0.798 41 S HN 0.192 nan 8.310 nan 0.000 0.488 42 S N 1.572 117.244 115.700 -0.046 0.000 2.368 42 S HA -0.005 4.462 4.470 -0.005 0.000 0.224 42 S C 1.999 176.574 174.600 -0.043 0.000 1.029 42 S CA 1.157 59.330 58.200 -0.045 0.000 0.988 42 S CB -0.612 62.540 63.200 -0.080 0.000 0.838 42 S HN 0.423 nan 8.310 nan 0.000 0.462 43 V N 1.787 121.663 119.914 -0.063 0.000 2.287 43 V HA -0.207 3.910 4.120 -0.005 0.000 0.248 43 V C 2.465 178.518 176.094 -0.068 0.000 1.053 43 V CA 2.011 64.276 62.300 -0.058 0.000 1.027 43 V CB -1.042 30.745 31.823 -0.061 0.000 0.646 43 V HN 0.423 nan 8.190 nan 0.000 0.447 44 S N -0.852 114.816 115.700 -0.052 0.000 2.374 44 S HA -0.251 4.217 4.470 -0.005 0.000 0.227 44 S C 2.122 176.691 174.600 -0.052 0.000 1.037 44 S CA 1.776 59.946 58.200 -0.050 0.000 1.024 44 S CB -0.354 62.844 63.200 -0.004 0.000 0.861 44 S HN 0.507 nan 8.310 nan 0.000 0.456 45 R N 0.505 120.992 120.500 -0.023 0.000 2.073 45 R HA 0.002 4.340 4.340 -0.005 0.000 0.234 45 R C 2.523 178.824 176.300 0.002 0.000 1.134 45 R CA 1.119 57.219 56.100 -0.001 0.000 0.952 45 R CB -0.139 30.170 30.300 0.015 0.000 0.850 45 R HN 0.165 nan 8.270 nan 0.000 0.433 46 R N 0.721 121.223 120.500 0.003 0.000 2.081 46 R HA -0.075 4.263 4.340 -0.005 0.000 0.235 46 R C 2.301 178.576 176.300 -0.041 0.000 1.131 46 R CA 1.102 57.220 56.100 0.030 0.000 0.960 46 R CB -0.976 29.360 30.300 0.061 0.000 0.856 46 R HN 0.286 nan 8.270 nan 0.000 0.436 47 L N 0.842 121.959 121.223 -0.177 0.000 2.012 47 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 47 L C 2.667 179.324 176.870 -0.355 0.000 1.073 47 L CA 1.426 55.989 54.840 -0.461 0.000 0.748 47 L CB -0.498 41.017 42.059 -0.907 0.000 0.891 47 L HN 0.110 nan 8.230 nan 0.000 0.431 48 K N 0.595 120.897 120.400 -0.163 0.000 2.103 48 K HA -0.239 4.079 4.320 -0.005 0.000 0.207 48 K C 2.172 178.788 176.600 0.027 0.000 1.048 48 K CA 1.586 57.883 56.287 0.016 0.000 0.930 48 K CB 0.031 32.555 32.500 0.041 0.000 0.716 48 K HN 0.055 nan 8.250 nan 0.000 0.444 49 K N 0.782 121.198 120.400 0.028 0.000 2.025 49 K HA -0.017 4.300 4.320 -0.005 0.000 0.207 49 K C 2.193 178.850 176.600 0.096 0.000 1.049 49 K CA 0.954 57.281 56.287 0.067 0.000 0.933 49 K CB -0.230 32.349 32.500 0.132 0.000 0.714 49 K HN 0.064 nan 8.250 nan 0.000 0.438 50 L N 0.018 121.309 121.223 0.114 0.000 2.079 50 L HA -0.196 4.141 4.340 -0.005 0.000 0.210 50 L C 2.388 179.323 176.870 0.109 0.000 1.081 50 L CA 1.426 56.353 54.840 0.144 0.000 0.752 50 L CB -0.531 41.589 42.059 0.102 0.000 0.896 50 L HN 0.262 nan 8.230 nan 0.000 0.433 51 A N -0.427 122.454 122.820 0.102 0.000 1.930 51 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 51 A C 1.914 179.520 177.584 0.035 0.000 1.175 51 A CA 1.678 53.794 52.037 0.132 0.000 0.627 51 A CB -0.434 18.734 19.000 0.280 0.000 0.815 51 A HN 0.335 nan 8.150 nan 0.000 0.443 52 D N -0.430 119.956 120.400 -0.023 0.000 2.149 52 D HA -0.123 4.514 4.640 -0.005 0.000 0.198 52 D C 1.173 177.286 176.300 -0.312 0.000 0.990 52 D CA 1.119 55.014 54.000 -0.174 0.000 0.839 52 D CB -0.422 40.229 40.800 -0.248 0.000 0.948 52 D HN 0.625 nan 8.370 nan 0.000 0.460 53 H N 0.088 119.024 119.070 -0.224 0.000 2.524 53 H HA 0.046 4.599 4.556 -0.004 0.000 0.280 53 H C -0.113 175.168 175.328 -0.077 0.000 1.018 53 H CA 0.125 56.040 56.048 -0.222 0.000 1.165 53 H CB 0.476 29.983 29.762 -0.424 0.000 1.411 53 H HN -0.012 nan 8.280 nan 0.000 0.569 54 D N 0.130 120.539 120.400 0.015 0.000 2.911 54 D HA -0.182 4.455 4.640 -0.005 0.000 0.227 54 D C 1.086 177.377 176.300 -0.016 0.000 1.164 54 D CA 0.336 54.337 54.000 0.002 0.000 0.782 54 D CB -1.234 39.556 40.800 -0.017 0.000 1.094 54 D HN 0.418 nan 8.370 nan 0.000 0.425 55 L N -1.294 119.946 121.223 0.030 0.000 2.416 55 L HA 0.192 4.529 4.340 -0.005 0.000 0.216 55 L C 1.094 177.999 176.870 0.060 0.000 1.098 55 L CA 0.580 55.429 54.840 0.015 0.000 0.840 55 L CB 0.065 42.148 42.059 0.041 0.000 0.981 55 L HN 0.088 nan 8.230 nan 0.000 0.462 56 L N -0.494 120.786 121.223 0.094 0.000 2.283 56 L HA 0.428 4.765 4.340 -0.005 0.000 0.259 56 L C -0.852 176.106 176.870 0.147 0.000 1.027 56 L CA -0.681 54.245 54.840 0.144 0.000 0.828 56 L CB 2.223 44.405 42.059 0.205 0.000 1.380 56 L HN 0.017 nan 8.230 nan 0.000 0.425 57 Q N 0.775 120.664 119.800 0.148 0.000 2.331 57 Q HA 0.551 4.888 4.340 -0.005 0.000 0.272 57 Q C -2.898 173.088 176.000 -0.023 0.000 1.062 57 Q CA -2.028 53.819 55.803 0.074 0.000 0.806 57 Q CB 2.619 31.372 28.738 0.025 0.000 1.312 57 Q HN 0.197 nan 8.270 nan 0.000 0.431 58 P HA 0.195 nan 4.420 nan 0.000 0.282 58 P C -0.777 176.348 177.300 -0.292 0.000 1.262 58 P CA -0.102 62.669 63.100 -0.549 0.000 0.773 58 P CB 1.154 32.559 31.700 -0.492 0.000 0.879 59 L N 2.073 123.127 121.223 -0.281 0.000 2.341 59 L HA 0.691 5.029 4.340 -0.005 0.000 0.267 59 L C 0.984 177.767 176.870 -0.146 0.000 1.022 59 L CA -1.543 53.205 54.840 -0.153 0.000 0.844 59 L CB 0.656 42.658 42.059 -0.094 0.000 1.436 59 L HN 0.297 nan 8.230 nan 0.000 0.483 60 A N -0.114 122.653 122.820 -0.088 0.000 2.520 60 A HA 0.120 4.437 4.320 -0.005 0.000 0.235 60 A C 0.421 177.967 177.584 -0.063 0.000 1.065 60 A CA 0.446 52.442 52.037 -0.068 0.000 0.764 60 A CB -0.684 18.290 19.000 -0.043 0.000 1.002 60 A HN 0.953 nan 8.150 nan 0.000 0.502 61 N N -0.151 118.519 118.700 -0.050 0.000 2.783 61 N HA -0.146 4.591 4.740 -0.005 0.000 0.247 61 N C 0.701 176.196 175.510 -0.025 0.000 1.089 61 N CA 1.381 54.413 53.050 -0.029 0.000 0.690 61 N CB -1.439 37.038 38.487 -0.017 0.000 0.991 61 N HN 2.095 nan 8.380 nan 0.000 0.552 62 G N -1.926 106.842 108.800 -0.052 0.000 2.187 62 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.261 62 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.261 62 G C 0.184 175.088 174.900 0.007 0.000 1.000 62 G CA 0.415 45.504 45.100 -0.018 0.000 0.718 62 G HN 0.463 nan 8.290 nan 0.000 0.519 63 V N 0.114 119.986 119.914 -0.069 0.000 2.546 63 V HA 0.586 4.703 4.120 -0.005 0.000 0.284 63 V C 0.215 176.237 176.094 -0.120 0.000 1.050 63 V CA -0.476 61.818 62.300 -0.009 0.000 0.981 63 V CB 1.002 32.820 31.823 -0.008 0.000 0.990 63 V HN 0.252 nan 8.190 nan 0.000 0.474 64 Y N 2.708 123.020 120.300 0.020 0.000 2.468 64 Y HA 0.738 5.286 4.550 -0.004 0.000 0.342 64 Y C 0.043 175.960 175.900 0.028 0.000 1.021 64 Y CA -0.695 57.420 58.100 0.025 0.000 1.079 64 Y CB 2.235 40.714 38.460 0.032 0.000 1.226 64 Y HN 0.343 nan 8.280 nan 0.000 0.460 65 V N 3.693 123.712 119.914 0.175 0.000 2.971 65 V HA 0.364 4.481 4.120 -0.005 0.000 0.309 65 V C -0.575 175.589 176.094 0.118 0.000 1.130 65 V CA -1.182 61.186 62.300 0.113 0.000 0.964 65 V CB 2.730 34.588 31.823 0.059 0.000 1.029 65 V HN 0.690 nan 8.190 nan 0.000 0.427 66 I N 3.106 123.741 120.570 0.108 0.000 2.779 66 I HA 0.382 4.549 4.170 -0.005 0.000 0.285 66 I C 0.824 176.991 176.117 0.084 0.000 1.134 66 I CA 0.510 61.876 61.300 0.109 0.000 1.398 66 I CB 1.537 39.620 38.000 0.138 0.000 1.404 66 I HN 0.949 nan 8.210 nan 0.000 0.587 67 T N 2.206 116.800 114.554 0.067 0.000 2.923 67 T HA 0.330 4.677 4.350 -0.005 0.000 0.281 67 T C 0.765 175.494 174.700 0.048 0.000 0.995 67 T CA -0.714 61.413 62.100 0.045 0.000 0.985 67 T CB 1.322 70.199 68.868 0.014 0.000 1.114 67 T HN 0.576 nan 8.240 nan 0.000 0.548 68 E N 0.269 120.504 120.200 0.059 0.000 2.268 68 E HA -0.090 4.257 4.350 -0.005 0.000 0.195 68 E C 1.799 178.446 176.600 0.079 0.000 0.995 68 E CA 0.899 57.357 56.400 0.097 0.000 0.836 68 E CB 0.012 29.788 29.700 0.127 0.000 0.763 68 E HN 0.754 nan 8.360 nan 0.000 0.491 69 E N 0.130 120.289 120.200 -0.069 0.000 2.046 69 E HA -0.080 4.267 4.350 -0.005 0.000 0.190 69 E C 2.173 178.588 176.600 -0.307 0.000 0.982 69 E CA 0.824 56.944 56.400 -0.467 0.000 0.800 69 E CB -0.177 29.059 29.700 -0.773 0.000 0.756 69 E HN 0.257 nan 8.360 nan 0.000 0.449 70 G N 1.585 110.318 108.800 -0.112 0.000 2.440 70 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.218 70 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.218 70 G C 1.392 176.352 174.900 0.100 0.000 1.154 70 G CA 0.618 45.736 45.100 0.032 0.000 0.767 70 G HN 0.157 nan 8.290 nan 0.000 0.552 71 E N 0.754 120.996 120.200 0.070 0.000 2.047 71 E HA -0.091 4.256 4.350 -0.005 0.000 0.191 71 E C 3.013 179.638 176.600 0.042 0.000 0.987 71 E CA 0.964 57.399 56.400 0.058 0.000 0.799 71 E CB -0.349 29.410 29.700 0.097 0.000 0.752 71 E HN 0.381 nan 8.360 nan 0.000 0.449 72 A N 1.156 124.026 122.820 0.082 0.000 1.940 72 A HA -0.226 4.092 4.320 -0.005 0.000 0.219 72 A C 2.090 179.739 177.584 0.108 0.000 1.176 72 A CA 1.593 53.705 52.037 0.124 0.000 0.631 72 A CB -0.846 18.289 19.000 0.225 0.000 0.814 72 A HN 0.404 nan 8.150 nan 0.000 0.446 73 Y N 0.698 121.008 120.300 0.017 0.000 2.114 73 Y HA -0.184 4.362 4.550 -0.006 0.000 0.284 73 Y C 1.878 177.778 175.900 -0.000 0.000 1.143 73 Y CA 1.895 60.029 58.100 0.057 0.000 1.135 73 Y CB -0.501 37.998 38.460 0.065 0.000 0.980 73 Y HN 0.199 nan 8.280 nan 0.000 0.499 74 L N 0.606 121.669 121.223 -0.267 0.000 2.129 74 L HA -0.279 4.058 4.340 -0.005 0.000 0.212 74 L C 1.294 177.976 176.870 -0.313 0.000 1.087 74 L CA 1.502 56.118 54.840 -0.373 0.000 0.757 74 L CB -0.604 41.326 42.059 -0.215 0.000 0.896 74 L HN 0.338 nan 8.230 nan 0.000 0.434 75 N N 0.112 118.695 118.700 -0.194 0.000 2.314 75 N HA 0.077 4.814 4.740 -0.005 0.000 0.200 75 N C 1.203 176.652 175.510 -0.102 0.000 1.135 75 N CA 0.890 53.866 53.050 -0.123 0.000 0.835 75 N CB 0.785 39.240 38.487 -0.054 0.000 0.989 75 N HN 0.370 nan 8.380 nan 0.000 0.478 76 G N 1.232 109.937 108.800 -0.158 0.000 2.176 76 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.252 76 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.252 76 G C 0.496 175.387 174.900 -0.014 0.000 1.024 76 G CA 0.287 45.322 45.100 -0.108 0.000 0.755 76 G HN 0.454 nan 8.290 nan 0.000 0.507 77 E N -1.806 118.422 120.200 0.045 0.000 2.562 77 E HA 0.317 4.664 4.350 -0.005 0.000 0.214 77 E C -0.193 176.521 176.600 0.189 0.000 0.979 77 E CA -0.354 56.121 56.400 0.125 0.000 1.002 77 E CB 0.785 30.586 29.700 0.168 0.000 1.048 77 E HN 0.540 nan 8.360 nan 0.000 0.488 78 Y N 1.021 121.322 120.300 0.002 0.000 2.354 78 Y HA 0.206 4.753 4.550 -0.004 0.000 0.330 78 Y C -1.363 174.573 175.900 0.060 0.000 1.011 78 Y CA -1.374 56.683 58.100 -0.072 0.000 1.099 78 Y CB 1.284 39.605 38.460 -0.231 0.000 1.179 78 Y HN -0.216 nan 8.280 nan 0.000 0.442 79 D N 4.900 125.052 120.400 -0.413 0.000 2.352 79 D HA 0.246 4.883 4.640 -0.005 0.000 0.245 79 D C 0.522 176.676 176.300 -0.243 0.000 1.224 79 D CA 0.418 54.291 54.000 -0.211 0.000 0.879 79 D CB 1.544 42.226 40.800 -0.197 0.000 1.057 79 D HN 0.773 nan 8.370 nan 0.000 0.491 80 A N 3.223 126.079 122.820 0.060 0.000 2.167 80 A HA 0.156 4.473 4.320 -0.005 0.000 0.214 80 A C 1.831 179.541 177.584 0.210 0.000 1.151 80 A CA 1.052 53.179 52.037 0.150 0.000 0.735 80 A CB -0.029 18.898 19.000 -0.122 0.000 0.802 80 A HN 0.602 nan 8.150 nan 0.000 0.467 81 G N 0.055 108.906 108.800 0.085 0.000 2.439 81 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.212 81 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.212 81 G C 1.565 176.530 174.900 0.108 0.000 1.199 81 G CA 0.642 45.817 45.100 0.125 0.000 0.807 81 G HN 0.494 nan 8.290 nan 0.000 0.537 82 K N 0.472 120.879 120.400 0.012 0.000 2.288 82 K HA 0.048 4.365 4.320 -0.005 0.000 0.201 82 K C 0.133 176.715 176.600 -0.031 0.000 1.048 82 K CA 0.633 56.913 56.287 -0.012 0.000 0.956 82 K CB 0.076 32.548 32.500 -0.046 0.000 0.746 82 K HN 0.412 nan 8.250 nan 0.000 0.461 83 E N 0.425 120.565 120.200 -0.099 0.000 2.298 83 E HA -0.213 4.134 4.350 -0.005 0.000 0.235 83 E C -0.835 175.644 176.600 -0.202 0.000 1.167 83 E CA 0.331 56.675 56.400 -0.092 0.000 0.708 83 E CB -1.501 28.279 29.700 0.134 0.000 1.236 83 E HN 0.452 nan 8.360 nan 0.000 0.386 84 R N -1.146 119.019 120.500 -0.558 0.000 2.707 84 R HA 0.586 4.923 4.340 -0.005 0.000 0.272 84 R C -0.901 175.091 176.300 -0.513 0.000 1.011 84 R CA -1.035 54.892 56.100 -0.289 0.000 0.893 84 R CB 0.721 30.968 30.300 -0.089 0.000 1.233 84 R HN -0.024 nan 8.270 nan 0.000 0.464 85 Y N 1.687 121.962 120.300 -0.041 0.000 2.457 85 Y HA 0.236 4.784 4.550 -0.004 0.000 0.341 85 Y C 0.851 176.746 175.900 -0.007 0.000 1.240 85 Y CA -0.065 58.085 58.100 0.083 0.000 1.437 85 Y CB 0.788 39.354 38.460 0.176 0.000 1.328 85 Y HN 0.444 nan 8.280 nan 0.000 0.588 86 I N 1.525 122.194 120.570 0.166 0.000 2.465 86 I HA 0.544 4.711 4.170 -0.005 0.000 0.291 86 I C -0.994 175.185 176.117 0.103 0.000 1.014 86 I CA -0.752 60.600 61.300 0.087 0.000 1.093 86 I CB 1.754 39.769 38.000 0.025 0.000 1.267 86 I HN 0.761 nan 8.210 nan 0.000 0.431 87 N N 0.000 118.743 118.700 0.071 0.000 1.763 87 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 87 N CA 0.000 53.084 53.050 0.056 0.000 0.885 87 N CB 0.000 38.520 38.487 0.056 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667