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 3hx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVVKINAIEV PAGAGPELEK RFAHRAHAVE NSPGFLGFQL LRPVKGEERY DATA SEQUENCE FVVTHWESDE AFQAWANGPA IAAHAGHRAN PVATGASLLE FEVVLDVGGT DATA SEQUENCE G 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.379 177.300 0.131 0.000 1.155 2 P CA 0.000 63.168 63.100 0.113 0.000 0.800 2 P CB 0.000 31.758 31.700 0.097 0.000 0.726 3 V N -2.597 117.423 119.914 0.176 0.000 3.074 3 V HA 0.958 5.065 4.120 -0.021 0.000 0.314 3 V C -0.995 175.206 176.094 0.177 0.000 1.117 3 V CA -0.863 61.535 62.300 0.164 0.000 1.014 3 V CB 2.091 33.996 31.823 0.137 0.000 1.057 3 V HN 0.335 nan 8.190 nan 0.000 0.438 4 V N 2.105 122.100 119.914 0.135 0.000 2.531 4 V HA 0.622 4.729 4.120 -0.021 0.000 0.301 4 V C -0.608 175.521 176.094 0.059 0.000 1.034 4 V CA -0.593 61.739 62.300 0.052 0.000 0.865 4 V CB 1.981 33.799 31.823 -0.007 0.000 0.995 4 V HN 0.942 nan 8.190 nan 0.000 0.424 5 K N 5.827 126.212 120.400 -0.025 0.000 2.450 5 K HA 0.621 4.928 4.320 -0.021 0.000 0.257 5 K C -1.057 175.515 176.600 -0.047 0.000 0.953 5 K CA -0.281 55.899 56.287 -0.178 0.000 0.844 5 K CB 2.450 34.559 32.500 -0.651 0.000 1.103 5 K HN 0.524 nan 8.250 nan 0.000 0.429 6 I N 1.993 122.542 120.570 -0.035 0.000 2.378 6 I HA 0.209 4.367 4.170 -0.021 0.000 0.291 6 I C 0.261 176.342 176.117 -0.060 0.000 0.992 6 I CA -0.645 60.622 61.300 -0.055 0.000 1.154 6 I CB 1.497 39.389 38.000 -0.180 0.000 1.315 6 I HN 0.414 nan 8.210 nan 0.000 0.448 7 N N 5.236 123.955 118.700 0.033 0.000 2.408 7 N HA 0.408 5.136 4.740 -0.021 0.000 0.257 7 N C -0.596 174.933 175.510 0.033 0.000 1.064 7 N CA -0.292 52.795 53.050 0.063 0.000 0.952 7 N CB 1.191 39.776 38.487 0.164 0.000 1.093 7 N HN 0.721 nan 8.380 nan 0.000 0.490 8 A N 5.554 128.359 122.820 -0.024 0.000 2.294 8 A HA 0.381 4.688 4.320 -0.021 0.000 0.316 8 A C 0.109 177.789 177.584 0.159 0.000 1.359 8 A CA -0.713 51.355 52.037 0.051 0.000 0.956 8 A CB -0.208 18.745 19.000 -0.077 0.000 1.155 8 A HN 0.754 nan 8.150 nan 0.000 0.544 9 I N -0.445 120.262 120.570 0.228 0.000 2.404 9 I HA 0.553 4.711 4.170 -0.021 0.000 0.293 9 I C -0.309 175.929 176.117 0.201 0.000 0.992 9 I CA -0.666 60.747 61.300 0.189 0.000 1.149 9 I CB 1.691 39.799 38.000 0.181 0.000 1.315 9 I HN 0.492 nan 8.210 nan 0.000 0.446 10 E N 5.097 125.387 120.200 0.150 0.000 2.223 10 E HA 0.417 4.755 4.350 -0.021 0.000 0.282 10 E C -1.034 175.641 176.600 0.125 0.000 1.046 10 E CA -0.366 56.116 56.400 0.137 0.000 0.857 10 E CB 1.809 31.569 29.700 0.100 0.000 1.055 10 E HN 0.468 nan 8.360 nan 0.000 0.409 11 V N 5.971 125.974 119.914 0.148 0.000 2.444 11 V HA 0.287 4.395 4.120 -0.021 0.000 0.294 11 V C -2.131 174.030 176.094 0.111 0.000 1.022 11 V CA -2.044 60.325 62.300 0.116 0.000 0.850 11 V CB 1.640 33.540 31.823 0.127 0.000 0.992 11 V HN 0.631 nan 8.190 nan 0.000 0.426 12 P HA 0.210 nan 4.420 nan 0.000 0.266 12 P C -0.181 177.165 177.300 0.076 0.000 1.195 12 P CA 0.029 63.170 63.100 0.068 0.000 0.768 12 P CB 0.504 32.234 31.700 0.051 0.000 0.838 13 A N 2.633 125.493 122.820 0.067 0.000 2.548 13 A HA 0.404 4.712 4.320 -0.021 0.000 0.247 13 A C 1.542 179.160 177.584 0.056 0.000 1.067 13 A CA 0.881 52.956 52.037 0.064 0.000 0.757 13 A CB -1.239 17.789 19.000 0.046 0.000 0.996 13 A HN 0.881 nan 8.150 nan 0.000 0.504 14 G N 1.018 109.855 108.800 0.062 0.000 2.258 14 G HA2 -0.008 3.940 3.960 -0.021 0.000 0.233 14 G HA3 -0.008 3.940 3.960 -0.021 0.000 0.233 14 G C 1.095 176.028 174.900 0.055 0.000 1.006 14 G CA 0.841 45.973 45.100 0.053 0.000 0.620 14 G HN 2.001 nan 8.290 nan 0.000 0.511 15 A N 0.829 123.685 122.820 0.060 0.000 2.195 15 A HA 0.578 4.885 4.320 -0.021 0.000 0.210 15 A C 2.506 180.112 177.584 0.038 0.000 1.165 15 A CA 1.571 53.635 52.037 0.044 0.000 0.806 15 A CB -0.591 18.431 19.000 0.038 0.000 0.847 15 A HN 1.552 nan 8.150 nan 0.000 0.482 16 G N 1.330 110.181 108.800 0.084 0.000 2.446 16 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.217 16 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.217 16 G C -0.252 174.691 174.900 0.073 0.000 1.168 16 G CA 1.352 46.522 45.100 0.115 0.000 0.771 16 G HN 0.476 nan 8.290 nan 0.000 0.551 17 P HA -0.079 nan 4.420 nan 0.000 0.215 17 P C 1.587 178.920 177.300 0.054 0.000 1.153 17 P CA 1.604 64.746 63.100 0.070 0.000 0.853 17 P CB 0.100 31.835 31.700 0.058 0.000 0.788 18 E N -0.351 119.874 120.200 0.041 0.000 2.072 18 E HA -0.148 4.190 4.350 -0.021 0.000 0.191 18 E C 1.890 178.521 176.600 0.051 0.000 0.985 18 E CA 0.820 57.244 56.400 0.040 0.000 0.801 18 E CB -1.239 28.480 29.700 0.032 0.000 0.750 18 E HN 0.055 nan 8.360 nan 0.000 0.452 19 L N 0.681 121.916 121.223 0.020 0.000 2.012 19 L HA -0.212 4.115 4.340 -0.021 0.000 0.210 19 L C 2.116 179.060 176.870 0.123 0.000 1.073 19 L CA 2.003 56.864 54.840 0.036 0.000 0.748 19 L CB -0.257 41.707 42.059 -0.158 0.000 0.891 19 L HN 0.182 nan 8.230 nan 0.000 0.431 20 E N -0.439 119.784 120.200 0.039 0.000 2.077 20 E HA -0.303 4.034 4.350 -0.021 0.000 0.193 20 E C 2.111 178.814 176.600 0.171 0.000 0.989 20 E CA 1.460 57.924 56.400 0.107 0.000 0.800 20 E CB -0.169 29.593 29.700 0.103 0.000 0.746 20 E HN 0.467 nan 8.360 nan 0.000 0.452 21 K N 1.403 121.880 120.400 0.128 0.000 2.032 21 K HA -0.194 4.114 4.320 -0.021 0.000 0.209 21 K C 2.116 178.808 176.600 0.154 0.000 1.048 21 K CA 1.340 57.699 56.287 0.120 0.000 0.927 21 K CB 0.018 32.562 32.500 0.072 0.000 0.712 21 K HN -0.023 nan 8.250 nan 0.000 0.441 22 R N -0.542 120.048 120.500 0.150 0.000 2.081 22 R HA -0.109 4.219 4.340 -0.021 0.000 0.235 22 R C 2.369 178.745 176.300 0.125 0.000 1.131 22 R CA 1.802 57.975 56.100 0.122 0.000 0.960 22 R CB -0.455 29.882 30.300 0.062 0.000 0.856 22 R HN 0.209 nan 8.270 nan 0.000 0.436 23 F N 0.819 120.826 119.950 0.095 0.000 2.146 23 F HA -0.152 4.365 4.527 -0.017 0.000 0.298 23 F C 2.660 178.549 175.800 0.147 0.000 1.096 23 F CA 1.218 59.302 58.000 0.140 0.000 1.275 23 F CB -0.344 38.757 39.000 0.168 0.000 1.008 23 F HN 0.078 nan 8.300 nan 0.000 0.480 24 A N -0.768 122.231 122.820 0.299 0.000 1.902 24 A HA -0.305 4.002 4.320 -0.021 0.000 0.217 24 A C 1.899 179.595 177.584 0.186 0.000 1.181 24 A CA 2.165 54.320 52.037 0.197 0.000 0.623 24 A CB -1.203 17.893 19.000 0.160 0.000 0.818 24 A HN 0.496 nan 8.150 nan 0.000 0.443 25 H N -0.228 118.902 119.070 0.100 0.000 2.421 25 H HA 0.020 4.563 4.556 -0.021 0.000 0.298 25 H C 1.505 176.882 175.328 0.081 0.000 1.087 25 H CA 1.803 57.900 56.048 0.082 0.000 1.330 25 H CB -0.004 29.793 29.762 0.057 0.000 1.388 25 H HN 0.428 nan 8.280 nan 0.000 0.526 26 R N -0.414 120.090 120.500 0.007 0.000 2.552 26 R HA 0.342 4.669 4.340 -0.021 0.000 0.314 26 R C 1.675 177.991 176.300 0.028 0.000 1.041 26 R CA 0.381 56.443 56.100 -0.064 0.000 1.076 26 R CB 0.598 30.826 30.300 -0.120 0.000 1.290 26 R HN 0.232 nan 8.270 nan 0.000 0.563 27 A N 0.382 123.241 122.820 0.065 0.000 2.024 27 A HA -0.174 4.134 4.320 -0.021 0.000 0.220 27 A C 0.985 178.549 177.584 -0.033 0.000 1.164 27 A CA 1.309 53.387 52.037 0.069 0.000 0.643 27 A CB -0.323 18.593 19.000 -0.139 0.000 0.806 27 A HN 0.396 nan 8.150 nan 0.000 0.451 28 H N -1.350 117.803 119.070 0.139 0.000 2.505 28 H HA 0.499 5.043 4.556 -0.020 0.000 0.289 28 H C 1.845 177.216 175.328 0.072 0.000 1.052 28 H CA 0.300 56.420 56.048 0.121 0.000 1.156 28 H CB 0.192 29.992 29.762 0.064 0.000 1.507 28 H HN 0.476 nan 8.280 nan 0.000 0.548 29 A N 0.419 123.297 122.820 0.096 0.000 2.024 29 A HA -0.122 4.186 4.320 -0.021 0.000 0.220 29 A C 1.832 179.418 177.584 0.003 0.000 1.164 29 A CA 1.709 53.759 52.037 0.022 0.000 0.643 29 A CB -0.271 18.698 19.000 -0.051 0.000 0.806 29 A HN 0.304 nan 8.150 nan 0.000 0.451 30 V N -0.355 119.510 119.914 -0.082 0.000 3.643 30 V HA 0.064 4.172 4.120 -0.021 0.000 0.280 30 V C 0.834 176.781 176.094 -0.245 0.000 1.351 30 V CA -0.011 62.079 62.300 -0.349 0.000 1.073 30 V CB -0.558 30.625 31.823 -1.067 0.000 0.863 30 V HN 0.617 nan 8.190 nan 0.000 0.436 31 E N 1.738 121.972 120.200 0.056 0.000 2.708 31 E HA -0.171 4.167 4.350 -0.021 0.000 0.260 31 E C 0.506 177.181 176.600 0.125 0.000 0.937 31 E CA 0.955 57.468 56.400 0.189 0.000 0.953 31 E CB -0.182 29.642 29.700 0.206 0.000 0.915 31 E HN 0.642 nan 8.360 nan 0.000 0.487 32 N N 1.373 120.169 118.700 0.160 0.000 2.828 32 N HA -0.187 4.540 4.740 -0.021 0.000 0.248 32 N C -0.928 174.651 175.510 0.116 0.000 1.044 32 N CA 0.486 53.606 53.050 0.118 0.000 0.851 32 N CB -0.784 37.754 38.487 0.085 0.000 1.136 32 N HN 0.236 nan 8.380 nan 0.000 0.572 33 S N 1.283 117.041 115.700 0.097 0.000 2.564 33 S HA 0.257 4.715 4.470 -0.021 0.000 0.278 33 S C -2.057 172.666 174.600 0.206 0.000 1.333 33 S CA -0.706 57.566 58.200 0.120 0.000 1.048 33 S CB 0.730 63.918 63.200 -0.020 0.000 0.900 33 S HN 0.016 nan 8.310 nan 0.000 0.505 34 P HA 0.240 nan 4.420 nan 0.000 0.271 34 P C 0.865 178.362 177.300 0.327 0.000 1.220 34 P CA 0.523 63.757 63.100 0.223 0.000 0.768 34 P CB 0.254 32.062 31.700 0.179 0.000 0.848 35 G N 2.016 110.973 108.800 0.262 0.000 2.179 35 G HA2 -0.282 3.666 3.960 -0.021 0.000 0.260 35 G HA3 -0.282 3.666 3.960 -0.021 0.000 0.260 35 G C -0.121 174.957 174.900 0.296 0.000 0.977 35 G CA -0.378 44.910 45.100 0.314 0.000 0.641 35 G HN 0.529 nan 8.290 nan 0.000 0.533 36 F N 1.243 121.138 119.950 -0.091 0.000 2.410 36 F HA 0.658 5.173 4.527 -0.021 0.000 0.348 36 F C 1.000 176.550 175.800 -0.416 0.000 1.106 36 F CA -1.251 56.350 58.000 -0.665 0.000 1.163 36 F CB 0.763 39.290 39.000 -0.788 0.000 1.129 36 F HN -0.075 nan 8.300 nan 0.000 0.516 37 L N 5.470 126.064 121.223 -1.048 0.000 2.808 37 L HA 0.505 4.833 4.340 -0.021 0.000 0.246 37 L C 0.671 176.984 176.870 -0.928 0.000 1.153 37 L CA 0.256 54.647 54.840 -0.749 0.000 0.956 37 L CB -0.442 41.393 42.059 -0.373 0.000 1.270 37 L HN 0.932 nan 8.230 nan 0.000 0.528 38 G N 0.804 108.559 108.800 -1.742 0.000 2.371 38 G HA2 0.079 4.026 3.960 -0.021 0.000 0.663 38 G HA3 0.079 4.026 3.960 -0.021 0.000 0.663 38 G C -1.425 173.305 174.900 -0.282 0.000 1.311 38 G CA -0.413 44.116 45.100 -0.952 0.000 0.985 38 G HN 0.061 nan 8.290 nan 0.000 0.566 39 F N -1.580 118.326 119.950 -0.072 0.000 2.713 39 F HA 0.880 5.394 4.527 -0.021 0.000 0.311 39 F C -1.126 174.742 175.800 0.113 0.000 1.141 39 F CA -1.184 56.900 58.000 0.139 0.000 0.939 39 F CB 1.580 40.734 39.000 0.256 0.000 1.325 39 F HN 0.657 nan 8.300 nan 0.000 0.453 40 Q N 2.145 121.986 119.800 0.068 0.000 2.394 40 Q HA 0.634 4.962 4.340 -0.021 0.000 0.273 40 Q C -1.820 174.219 176.000 0.065 0.000 1.089 40 Q CA -0.832 54.893 55.803 -0.130 0.000 0.812 40 Q CB 2.621 31.363 28.738 0.008 0.000 1.353 40 Q HN 0.808 nan 8.270 nan 0.000 0.438 41 L N 2.291 123.488 121.223 -0.043 0.000 2.272 41 L HA 0.529 4.857 4.340 -0.021 0.000 0.289 41 L C -1.717 175.185 176.870 0.054 0.000 1.032 41 L CA -0.140 54.738 54.840 0.064 0.000 0.810 41 L CB 0.566 42.609 42.059 -0.027 0.000 1.205 41 L HN 0.579 nan 8.230 nan 0.000 0.422 42 L N 5.589 126.868 121.223 0.093 0.000 2.287 42 L HA 0.547 4.875 4.340 -0.021 0.000 0.287 42 L C 0.036 176.823 176.870 -0.138 0.000 1.022 42 L CA -0.674 54.164 54.840 -0.004 0.000 0.814 42 L CB 1.434 43.495 42.059 0.004 0.000 1.217 42 L HN 0.642 nan 8.230 nan 0.000 0.420 43 R N 5.505 125.857 120.500 -0.246 0.000 2.265 43 R HA 0.364 4.691 4.340 -0.021 0.000 0.314 43 R C -2.275 173.709 176.300 -0.527 0.000 1.053 43 R CA -1.233 54.493 56.100 -0.623 0.000 0.931 43 R CB 0.928 31.051 30.300 -0.295 0.000 1.024 43 R HN 0.313 nan 8.270 nan 0.000 0.457 44 P HA 0.027 nan 4.420 nan 0.000 0.276 44 P C -0.326 176.808 177.300 -0.277 0.000 1.230 44 P CA -0.208 62.646 63.100 -0.410 0.000 0.776 44 P CB 1.653 33.130 31.700 -0.372 0.000 0.888 45 V N 2.575 122.362 119.914 -0.211 0.000 3.151 45 V HA 0.212 4.319 4.120 -0.021 0.000 0.241 45 V C 0.824 176.849 176.094 -0.114 0.000 1.173 45 V CA 1.070 63.284 62.300 -0.144 0.000 1.154 45 V CB -0.134 31.615 31.823 -0.123 0.000 0.898 45 V HN 0.579 nan 8.190 nan 0.000 0.473 46 K N -1.400 118.928 120.400 -0.121 0.000 2.557 46 K HA 0.491 4.799 4.320 -0.021 0.000 0.257 46 K C 0.341 176.881 176.600 -0.099 0.000 0.933 46 K CA 0.355 56.587 56.287 -0.091 0.000 0.820 46 K CB 1.763 34.220 32.500 -0.071 0.000 1.330 46 K HN 0.221 nan 8.250 nan 0.000 0.432 47 G N 1.644 110.399 108.800 -0.075 0.000 2.225 47 G HA2 -0.227 3.720 3.960 -0.021 0.000 0.254 47 G HA3 -0.227 3.720 3.960 -0.021 0.000 0.254 47 G C -0.286 174.573 174.900 -0.069 0.000 0.988 47 G CA 0.704 45.767 45.100 -0.063 0.000 0.625 47 G HN 0.534 nan 8.290 nan 0.000 0.527 48 E N -0.090 120.045 120.200 -0.107 0.000 2.343 48 E HA 0.547 4.885 4.350 -0.021 0.000 0.278 48 E C 0.774 177.311 176.600 -0.105 0.000 0.910 48 E CA -0.288 56.044 56.400 -0.113 0.000 0.757 48 E CB 1.117 30.659 29.700 -0.262 0.000 1.218 48 E HN 0.155 nan 8.360 nan 0.000 0.435 49 E N 2.991 123.167 120.200 -0.041 0.000 2.460 49 E HA 0.156 4.493 4.350 -0.021 0.000 0.200 49 E C -0.098 176.508 176.600 0.011 0.000 1.011 49 E CA 0.052 56.438 56.400 -0.022 0.000 0.912 49 E CB 0.425 30.137 29.700 0.019 0.000 0.953 49 E HN 0.304 nan 8.360 nan 0.000 0.494 50 R N 0.449 120.977 120.500 0.046 0.000 2.459 50 R HA 0.355 4.683 4.340 -0.021 0.000 0.281 50 R C -0.546 175.830 176.300 0.126 0.000 1.050 50 R CA -0.635 55.570 56.100 0.175 0.000 1.055 50 R CB 0.727 31.206 30.300 0.299 0.000 1.045 50 R HN 0.023 nan 8.270 nan 0.000 0.495 51 Y N 1.183 121.541 120.300 0.098 0.000 2.397 51 Y HA 0.066 4.608 4.550 -0.013 0.000 0.335 51 Y C 0.076 176.172 175.900 0.326 0.000 1.213 51 Y CA 0.349 58.501 58.100 0.087 0.000 1.391 51 Y CB 0.527 38.989 38.460 0.004 0.000 1.293 51 Y HN 0.308 nan 8.280 nan 0.000 0.557 52 F N 1.820 121.832 119.950 0.103 0.000 2.426 52 F HA 0.360 4.880 4.527 -0.011 0.000 0.348 52 F C -0.486 175.380 175.800 0.110 0.000 1.124 52 F CA -1.665 56.390 58.000 0.093 0.000 1.008 52 F CB 1.244 40.274 39.000 0.049 0.000 1.139 52 F HN 0.015 nan 8.300 nan 0.000 0.452 53 V N 5.403 125.479 119.914 0.270 0.000 2.288 53 V HA 0.252 4.360 4.120 -0.021 0.000 0.266 53 V C -0.219 176.028 176.094 0.255 0.000 1.048 53 V CA -0.637 61.831 62.300 0.280 0.000 0.842 53 V CB 1.008 32.995 31.823 0.273 0.000 1.064 53 V HN 0.415 nan 8.190 nan 0.000 0.472 54 V N 5.239 125.317 119.914 0.273 0.000 2.334 54 V HA 0.386 4.494 4.120 -0.021 0.000 0.267 54 V C 0.668 176.816 176.094 0.091 0.000 1.040 54 V CA -0.194 62.174 62.300 0.114 0.000 0.866 54 V CB 1.268 33.150 31.823 0.098 0.000 1.019 54 V HN 0.949 nan 8.190 nan 0.000 0.468 55 T N 1.540 116.109 114.554 0.025 0.000 2.888 55 T HA 0.707 5.045 4.350 -0.021 0.000 0.284 55 T C -0.705 173.874 174.700 -0.202 0.000 1.017 55 T CA -0.717 61.448 62.100 0.109 0.000 1.022 55 T CB 1.529 70.645 68.868 0.414 0.000 1.013 55 T HN 0.636 nan 8.240 nan 0.000 0.465 56 H N 0.334 119.304 119.070 -0.167 0.000 2.529 56 H HA 0.629 5.171 4.556 -0.022 0.000 0.348 56 H C -1.308 173.725 175.328 -0.492 0.000 1.079 56 H CA -0.405 55.526 56.048 -0.195 0.000 1.198 56 H CB 1.225 30.834 29.762 -0.255 0.000 1.521 56 H HN 0.659 nan 8.280 nan 0.000 0.514 57 W N 0.849 122.223 121.300 0.123 0.000 3.033 57 W HA 0.333 4.980 4.660 -0.022 0.000 0.336 57 W C 0.865 177.443 176.519 0.097 0.000 1.173 57 W CA -0.654 56.772 57.345 0.135 0.000 1.185 57 W CB 1.203 30.782 29.460 0.199 0.000 1.425 57 W HN 0.653 nan 8.180 nan 0.000 0.536 58 E N 0.751 121.140 120.200 0.316 0.000 2.153 58 E HA -0.099 4.238 4.350 -0.021 0.000 0.194 58 E C 0.538 177.264 176.600 0.210 0.000 0.988 58 E CA 1.363 57.887 56.400 0.207 0.000 0.811 58 E CB 0.159 29.960 29.700 0.169 0.000 0.746 58 E HN 0.334 nan 8.360 nan 0.000 0.466 59 S N -0.842 115.017 115.700 0.266 0.000 2.596 59 S HA 0.148 4.606 4.470 -0.021 0.000 0.270 59 S C 0.037 174.754 174.600 0.195 0.000 1.155 59 S CA -0.715 57.599 58.200 0.191 0.000 0.827 59 S CB 1.884 65.170 63.200 0.144 0.000 1.130 59 S HN -0.067 nan 8.310 nan 0.000 0.467 60 D N 0.573 121.053 120.400 0.133 0.000 2.144 60 D HA -0.112 4.516 4.640 -0.021 0.000 0.199 60 D C 1.461 177.827 176.300 0.110 0.000 0.984 60 D CA 1.843 55.914 54.000 0.118 0.000 0.834 60 D CB -0.014 40.835 40.800 0.081 0.000 0.955 60 D HN 0.694 nan 8.370 nan 0.000 0.465 61 E N -0.436 119.816 120.200 0.086 0.000 2.153 61 E HA -0.124 4.213 4.350 -0.021 0.000 0.194 61 E C 2.070 178.695 176.600 0.041 0.000 0.988 61 E CA 0.913 57.344 56.400 0.052 0.000 0.811 61 E CB -0.114 29.616 29.700 0.052 0.000 0.746 61 E HN 0.394 nan 8.360 nan 0.000 0.466 62 A N 0.781 123.661 122.820 0.101 0.000 1.873 62 A HA -0.187 4.121 4.320 -0.021 0.000 0.215 62 A C 1.971 179.495 177.584 -0.101 0.000 1.186 62 A CA 1.112 53.232 52.037 0.138 0.000 0.616 62 A CB -0.715 18.502 19.000 0.360 0.000 0.823 62 A HN 0.379 nan 8.150 nan 0.000 0.442 63 F N 0.848 120.516 119.950 -0.469 0.000 2.069 63 F HA -0.221 4.294 4.527 -0.019 0.000 0.298 63 F C 2.467 178.005 175.800 -0.438 0.000 1.113 63 F CA 2.246 59.611 58.000 -1.060 0.000 1.214 63 F CB -0.329 38.070 39.000 -1.003 0.000 0.978 63 F HN 0.218 nan 8.300 nan 0.000 0.474 64 Q N 0.711 120.283 119.800 -0.379 0.000 2.135 64 Q HA -0.185 4.143 4.340 -0.021 0.000 0.204 64 Q C 2.521 178.326 176.000 -0.325 0.000 0.981 64 Q CA 1.566 57.140 55.803 -0.382 0.000 0.856 64 Q CB -1.171 27.493 28.738 -0.124 0.000 0.902 64 Q HN 0.587 nan 8.270 nan 0.000 0.425 65 A N 0.087 122.790 122.820 -0.194 0.000 1.902 65 A HA -0.182 4.126 4.320 -0.021 0.000 0.217 65 A C 1.880 179.399 177.584 -0.109 0.000 1.181 65 A CA 1.353 53.326 52.037 -0.106 0.000 0.623 65 A CB -1.029 17.965 19.000 -0.011 0.000 0.818 65 A HN 0.548 nan 8.150 nan 0.000 0.443 66 W N 0.589 121.681 121.300 -0.346 0.000 2.378 66 W HA -0.052 4.595 4.660 -0.021 0.000 0.313 66 W C 2.437 178.737 176.519 -0.365 0.000 1.197 66 W CA 2.146 59.313 57.345 -0.296 0.000 1.304 66 W CB -0.356 28.930 29.460 -0.290 0.000 1.148 66 W HN 0.321 nan 8.180 nan 0.000 0.494 67 A N 0.744 123.166 122.820 -0.664 0.000 1.933 67 A HA -0.226 4.082 4.320 -0.021 0.000 0.218 67 A C 1.697 178.923 177.584 -0.596 0.000 1.175 67 A CA 1.964 53.474 52.037 -0.878 0.000 0.628 67 A CB -0.892 17.469 19.000 -1.064 0.000 0.814 67 A HN 0.497 nan 8.150 nan 0.000 0.444 68 N N -0.611 117.825 118.700 -0.441 0.000 2.424 68 N HA 0.065 4.793 4.740 -0.021 0.000 0.178 68 N C 1.314 176.672 175.510 -0.253 0.000 1.060 68 N CA 1.078 53.951 53.050 -0.296 0.000 0.901 68 N CB 0.108 38.467 38.487 -0.213 0.000 0.979 68 N HN 0.470 nan 8.380 nan 0.000 0.451 69 G N 1.503 110.136 108.800 -0.278 0.000 2.560 69 G HA2 0.108 4.055 3.960 -0.021 0.000 0.212 69 G HA3 0.108 4.055 3.960 -0.021 0.000 0.212 69 G C -1.358 173.406 174.900 -0.226 0.000 2.038 69 G CA -0.003 44.981 45.100 -0.194 0.000 0.728 69 G HN 0.031 nan 8.290 nan 0.000 0.784 70 P HA -0.034 nan 4.420 nan 0.000 0.216 70 P C 2.004 179.099 177.300 -0.341 0.000 1.150 70 P CA 2.151 65.139 63.100 -0.188 0.000 0.837 70 P CB -0.147 31.526 31.700 -0.046 0.000 0.786 71 A N -0.594 121.786 122.820 -0.733 0.000 1.933 71 A HA -0.165 4.143 4.320 -0.021 0.000 0.218 71 A C 2.275 179.657 177.584 -0.337 0.000 1.175 71 A CA 1.451 52.974 52.037 -0.856 0.000 0.628 71 A CB -1.481 16.557 19.000 -1.604 0.000 0.814 71 A HN 0.141 nan 8.150 nan 0.000 0.444 72 I N -0.611 119.795 120.570 -0.274 0.000 2.277 72 I HA -0.167 3.991 4.170 -0.021 0.000 0.243 72 I C 2.914 179.037 176.117 0.010 0.000 1.094 72 I CA 0.867 62.106 61.300 -0.102 0.000 1.393 72 I CB -0.328 37.564 38.000 -0.180 0.000 1.078 72 I HN 0.322 nan 8.210 nan 0.000 0.417 73 A N 0.858 123.639 122.820 -0.066 0.000 2.024 73 A HA -0.147 4.160 4.320 -0.021 0.000 0.220 73 A C 2.398 179.985 177.584 0.006 0.000 1.164 73 A CA 1.715 53.735 52.037 -0.028 0.000 0.643 73 A CB -0.688 18.284 19.000 -0.047 0.000 0.806 73 A HN 0.441 nan 8.150 nan 0.000 0.451 74 A N -1.394 121.406 122.820 -0.034 0.000 2.209 74 A HA -0.017 4.290 4.320 -0.021 0.000 0.212 74 A C 1.658 179.197 177.584 -0.075 0.000 1.158 74 A CA 1.416 53.412 52.037 -0.068 0.000 0.742 74 A CB -0.742 18.164 19.000 -0.157 0.000 0.790 74 A HN 0.681 nan 8.150 nan 0.000 0.472 75 H N -0.209 118.828 119.070 -0.054 0.000 2.512 75 H HA 0.392 4.935 4.556 -0.021 0.000 0.279 75 H C 1.406 176.793 175.328 0.099 0.000 0.999 75 H CA 0.446 56.478 56.048 -0.026 0.000 1.283 75 H CB -0.008 29.712 29.762 -0.071 0.000 1.421 75 H HN 0.503 nan 8.280 nan 0.000 0.554 76 A N 0.208 123.136 122.820 0.179 0.000 2.483 76 A HA 0.403 4.711 4.320 -0.021 0.000 0.238 76 A C 1.655 179.305 177.584 0.109 0.000 1.070 76 A CA 0.528 52.633 52.037 0.112 0.000 0.770 76 A CB -0.559 18.473 19.000 0.053 0.000 1.008 76 A HN 0.656 nan 8.150 nan 0.000 0.497 77 G N 0.829 109.656 108.800 0.046 0.000 2.162 77 G HA2 -0.203 3.745 3.960 -0.021 0.000 0.260 77 G HA3 -0.203 3.745 3.960 -0.021 0.000 0.260 77 G C 0.216 175.032 174.900 -0.141 0.000 0.976 77 G CA 0.733 45.805 45.100 -0.046 0.000 0.655 77 G HN 1.102 nan 8.290 nan 0.000 0.533 78 H N -0.802 118.273 119.070 0.009 0.000 2.737 78 H HA 0.887 5.431 4.556 -0.020 0.000 0.358 78 H C 0.531 175.871 175.328 0.019 0.000 1.187 78 H CA -0.013 56.039 56.048 0.008 0.000 1.221 78 H CB 1.876 31.634 29.762 -0.007 0.000 1.799 78 H HN 1.031 nan 8.280 nan 0.000 0.568 79 R N -0.204 120.392 120.500 0.160 0.000 4.163 79 R HA 0.365 4.693 4.340 -0.021 0.000 0.311 79 R C -0.778 175.561 176.300 0.066 0.000 0.807 79 R CA 0.059 56.219 56.100 0.100 0.000 1.161 79 R CB -1.147 29.196 30.300 0.072 0.000 1.397 79 R HN 0.820 nan 8.270 nan 0.000 0.494 80 A N -0.144 122.711 122.820 0.059 0.000 2.055 80 A HA 0.552 4.860 4.320 -0.021 0.000 0.205 80 A C 1.286 178.889 177.584 0.031 0.000 1.235 80 A CA 1.928 53.989 52.037 0.040 0.000 0.822 80 A CB -0.141 18.882 19.000 0.038 0.000 0.903 80 A HN 1.880 nan 8.150 nan 0.000 0.473 81 N N 0.488 119.207 118.700 0.033 0.000 3.364 81 N HA 0.631 5.359 4.740 -0.021 0.000 0.337 81 N C -2.271 173.255 175.510 0.027 0.000 1.448 81 N CA -0.047 53.020 53.050 0.028 0.000 0.645 81 N CB -0.919 37.585 38.487 0.028 0.000 1.938 81 N HN 0.283 nan 8.380 nan 0.000 0.541 82 P HA 0.374 nan 4.420 nan 0.000 0.278 82 P C 0.869 178.191 177.300 0.036 0.000 1.258 82 P CA 0.050 63.171 63.100 0.035 0.000 0.811 82 P CB 1.225 32.949 31.700 0.040 0.000 1.063 83 V N -2.351 117.588 119.914 0.042 0.000 2.878 83 V HA 0.244 4.352 4.120 -0.021 0.000 0.250 83 V C 1.093 177.213 176.094 0.044 0.000 1.075 83 V CA 0.604 62.927 62.300 0.038 0.000 1.096 83 V CB -1.463 30.381 31.823 0.034 0.000 0.724 83 V HN 0.681 nan 8.190 nan 0.000 0.467 84 A N 1.864 124.717 122.820 0.056 0.000 2.520 84 A HA 0.413 4.720 4.320 -0.021 0.000 0.235 84 A C 1.132 178.750 177.584 0.057 0.000 1.065 84 A CA 0.780 52.856 52.037 0.065 0.000 0.764 84 A CB -0.045 19.009 19.000 0.089 0.000 1.002 84 A HN 0.887 nan 8.150 nan 0.000 0.502 85 T N -1.021 113.569 114.554 0.060 0.000 3.174 85 T HA 0.559 4.896 4.350 -0.021 0.000 0.269 85 T C 0.440 175.170 174.700 0.049 0.000 1.017 85 T CA 0.370 62.499 62.100 0.049 0.000 0.899 85 T CB -0.370 68.525 68.868 0.046 0.000 1.077 85 T HN 2.139 nan 8.240 nan 0.000 0.552 86 G N -0.164 108.671 108.800 0.059 0.000 2.328 86 G HA2 0.609 4.556 3.960 -0.021 0.000 0.299 86 G HA3 0.609 4.556 3.960 -0.021 0.000 0.299 86 G C -1.845 173.097 174.900 0.071 0.000 1.435 86 G CA -0.289 44.843 45.100 0.054 0.000 0.865 86 G HN 0.842 nan 8.290 nan 0.000 0.601 87 A N -0.543 122.314 122.820 0.062 0.000 2.594 87 A HA 0.945 5.253 4.320 -0.021 0.000 0.295 87 A C -0.546 177.068 177.584 0.050 0.000 1.071 87 A CA -0.150 51.931 52.037 0.072 0.000 0.685 87 A CB 1.705 20.754 19.000 0.081 0.000 1.285 87 A HN 1.710 nan 8.150 nan 0.000 0.405 88 S N 0.369 116.094 115.700 0.041 0.000 2.614 88 S HA 0.539 4.997 4.470 -0.021 0.000 0.288 88 S C -1.152 173.441 174.600 -0.012 0.000 1.137 88 S CA -0.422 57.785 58.200 0.012 0.000 0.992 88 S CB 1.359 64.563 63.200 0.007 0.000 1.026 88 S HN 0.948 nan 8.310 nan 0.000 0.486 89 L N 4.875 126.089 121.223 -0.014 0.000 2.281 89 L HA 0.549 4.877 4.340 -0.021 0.000 0.285 89 L C -1.268 175.541 176.870 -0.101 0.000 1.074 89 L CA -0.060 54.760 54.840 -0.033 0.000 0.817 89 L CB 0.024 42.088 42.059 0.009 0.000 1.168 89 L HN 0.584 nan 8.230 nan 0.000 0.434 90 L N 5.517 126.656 121.223 -0.140 0.000 2.313 90 L HA 0.573 4.901 4.340 -0.021 0.000 0.283 90 L C -0.296 176.397 176.870 -0.295 0.000 1.013 90 L CA -0.518 54.187 54.840 -0.224 0.000 0.816 90 L CB 1.352 43.349 42.059 -0.104 0.000 1.236 90 L HN 0.575 nan 8.230 nan 0.000 0.419 91 E N 3.398 123.273 120.200 -0.541 0.000 2.222 91 E HA 0.696 5.033 4.350 -0.021 0.000 0.267 91 E C -1.473 174.757 176.600 -0.617 0.000 0.884 91 E CA -0.541 55.607 56.400 -0.420 0.000 0.764 91 E CB 2.447 31.977 29.700 -0.282 0.000 1.169 91 E HN 0.270 nan 8.360 nan 0.000 0.413 92 F N 0.423 120.322 119.950 -0.084 0.000 2.643 92 F HA 0.359 4.874 4.527 -0.019 0.000 0.314 92 F C 0.005 175.792 175.800 -0.023 0.000 1.096 92 F CA -0.957 57.017 58.000 -0.044 0.000 0.953 92 F CB 1.973 40.952 39.000 -0.034 0.000 1.345 92 F HN 0.274 nan 8.300 nan 0.000 0.468 93 E N 0.597 120.929 120.200 0.219 0.000 2.195 93 E HA 0.542 4.880 4.350 -0.021 0.000 0.271 93 E C -1.355 175.324 176.600 0.132 0.000 0.923 93 E CA -0.926 55.557 56.400 0.139 0.000 0.790 93 E CB 2.445 32.200 29.700 0.091 0.000 1.155 93 E HN 0.234 nan 8.360 nan 0.000 0.402 94 V N 3.969 123.944 119.914 0.101 0.000 2.455 94 V HA -0.008 4.100 4.120 -0.021 0.000 0.273 94 V C 0.924 177.051 176.094 0.055 0.000 1.045 94 V CA 0.069 62.412 62.300 0.072 0.000 0.976 94 V CB 1.088 32.952 31.823 0.069 0.000 0.993 94 V HN 0.647 nan 8.190 nan 0.000 0.475 95 V N 5.600 125.540 119.914 0.044 0.000 2.426 95 V HA 0.159 4.267 4.120 -0.021 0.000 0.242 95 V C 0.306 176.414 176.094 0.023 0.000 1.036 95 V CA 1.115 63.437 62.300 0.035 0.000 1.044 95 V CB 0.079 31.922 31.823 0.034 0.000 0.688 95 V HN 0.799 nan 8.190 nan 0.000 0.462 96 L N -2.245 118.987 121.223 0.016 0.000 2.465 96 L HA 0.886 5.213 4.340 -0.021 0.000 0.257 96 L C -1.628 175.242 176.870 0.000 0.000 0.988 96 L CA -0.543 54.301 54.840 0.007 0.000 0.827 96 L CB 2.152 44.213 42.059 0.003 0.000 1.397 96 L HN -0.082 nan 8.230 nan 0.000 0.410 97 D N 1.563 121.960 120.400 -0.006 0.000 2.478 97 D HA 0.516 5.144 4.640 -0.021 0.000 0.240 97 D C -1.275 175.012 176.300 -0.021 0.000 1.364 97 D CA -0.104 53.887 54.000 -0.015 0.000 0.987 97 D CB 1.941 42.731 40.800 -0.017 0.000 1.328 97 D HN 0.810 nan 8.370 nan 0.000 0.584 98 V N 1.311 121.212 119.914 -0.022 0.000 2.769 98 V HA 1.042 5.150 4.120 -0.021 0.000 0.312 98 V C 0.886 176.963 176.094 -0.030 0.000 1.058 98 V CA -0.373 61.913 62.300 -0.023 0.000 0.952 98 V CB 1.445 33.257 31.823 -0.018 0.000 1.019 98 V HN 0.391 nan 8.190 nan 0.000 0.445 99 G N 1.272 110.053 108.800 -0.030 0.000 2.509 99 G HA2 0.494 4.441 3.960 -0.021 0.000 0.269 99 G HA3 0.494 4.441 3.960 -0.021 0.000 0.269 99 G C 0.817 175.700 174.900 -0.029 0.000 1.416 99 G CA -0.276 44.803 45.100 -0.034 0.000 1.052 99 G HN 1.384 nan 8.290 nan 0.000 0.542 100 G N -1.676 107.107 108.800 -0.029 0.000 2.744 100 G HA2 0.346 4.294 3.960 -0.021 0.000 0.211 100 G HA3 0.346 4.294 3.960 -0.021 0.000 0.211 100 G C 0.772 175.658 174.900 -0.022 0.000 1.146 100 G CA 1.316 46.400 45.100 -0.026 0.000 0.787 100 G HN 0.955 nan 8.290 nan 0.000 0.534 101 T N -3.012 111.528 114.554 -0.022 0.000 2.926 101 T HA 0.776 5.114 4.350 -0.021 0.000 0.289 101 T C -0.105 174.584 174.700 -0.017 0.000 1.054 101 T CA -0.197 61.891 62.100 -0.019 0.000 1.015 101 T CB 2.639 71.495 68.868 -0.019 0.000 1.167 101 T HN 0.954 nan 8.240 nan 0.000 0.526 102 G N 0.000 108.791 108.800 -0.015 0.000 5.446 102 G HA2 0.000 3.948 3.960 -0.021 0.000 0.244 102 G HA3 0.000 3.948 3.960 -0.021 0.000 0.244 102 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925