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 2io1_1_D DATA FIRST_RESID 15 DATA SEQUENCE DHINLKVAGQ DGSVVQFKIK RHTPLSKLMK AYCERQGLSM RQIRFRFDGQ DATA SEQUENCE PINETDTPAQ LEMEDEDTID VFQQQTGGVP ES 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.248 176.300 -0.087 0.000 2.045 15 D CA 0.000 54.010 54.000 0.017 0.000 0.868 15 D CB 0.000 40.834 40.800 0.057 0.000 0.688 16 H N -0.885 118.181 119.070 -0.007 0.000 2.693 16 H HA 0.883 5.440 4.556 0.001 0.000 0.348 16 H C -0.597 174.719 175.328 -0.021 0.000 1.222 16 H CA -0.502 55.539 56.048 -0.012 0.000 1.270 16 H CB 1.464 31.225 29.762 -0.001 0.000 1.798 16 H HN 0.298 nan 8.280 nan 0.000 0.592 17 I N 0.347 120.991 120.570 0.123 0.000 2.947 17 I HA 0.150 4.321 4.170 0.001 0.000 0.301 17 I C -1.412 174.743 176.117 0.063 0.000 1.453 17 I CA -0.837 60.493 61.300 0.050 0.000 0.984 17 I CB 2.118 40.105 38.000 -0.021 0.000 1.333 17 I HN 0.576 nan 8.210 nan 0.000 0.475 18 N N 6.146 124.871 118.700 0.041 0.000 2.408 18 N HA 0.601 5.341 4.740 0.001 0.000 0.280 18 N C -1.412 174.120 175.510 0.038 0.000 1.002 18 N CA -0.346 52.733 53.050 0.048 0.000 0.907 18 N CB 2.174 40.680 38.487 0.032 0.000 1.161 18 N HN 0.352 nan 8.380 nan 0.000 0.488 19 L N 1.690 122.955 121.223 0.069 0.000 2.365 19 L HA 0.475 4.816 4.340 0.001 0.000 0.273 19 L C 0.008 176.941 176.870 0.105 0.000 1.000 19 L CA -0.779 54.093 54.840 0.053 0.000 0.819 19 L CB 1.963 44.031 42.059 0.016 0.000 1.284 19 L HN 0.192 nan 8.230 nan 0.000 0.418 20 K N 1.495 121.936 120.400 0.069 0.000 2.138 20 K HA 0.604 4.924 4.320 0.001 0.000 0.263 20 K C -1.109 175.529 176.600 0.064 0.000 0.965 20 K CA -0.492 55.841 56.287 0.076 0.000 0.868 20 K CB 2.266 34.794 32.500 0.047 0.000 1.083 20 K HN 0.192 nan 8.250 nan 0.000 0.443 21 V N 2.782 122.736 119.914 0.067 0.000 2.305 21 V HA 0.358 4.478 4.120 0.001 0.000 0.275 21 V C -0.597 175.444 176.094 -0.089 0.000 1.020 21 V CA -0.993 61.263 62.300 -0.073 0.000 0.811 21 V CB 1.181 32.868 31.823 -0.227 0.000 1.031 21 V HN 0.889 nan 8.190 nan 0.000 0.439 22 A N 4.011 126.775 122.820 -0.093 0.000 2.396 22 A HA 0.691 5.011 4.320 0.001 0.000 0.279 22 A C 0.820 178.320 177.584 -0.141 0.000 1.165 22 A CA 0.346 52.335 52.037 -0.080 0.000 0.824 22 A CB 0.277 19.235 19.000 -0.071 0.000 1.100 22 A HN 0.904 nan 8.150 nan 0.000 0.516 23 G N 0.750 109.526 108.800 -0.040 0.000 2.504 23 G HA2 0.391 4.352 3.960 0.001 0.000 0.288 23 G HA3 0.391 4.352 3.960 0.001 0.000 0.288 23 G C 0.447 175.290 174.900 -0.095 0.000 1.182 23 G CA -0.383 44.696 45.100 -0.036 0.000 0.894 23 G HN 0.792 nan 8.290 nan 0.000 0.521 24 Q N -0.466 119.269 119.800 -0.108 0.000 2.291 24 Q HA -0.090 4.250 4.340 0.001 0.000 0.205 24 Q C 1.589 177.574 176.000 -0.025 0.000 0.970 24 Q CA 1.228 56.984 55.803 -0.077 0.000 0.876 24 Q CB 0.166 28.879 28.738 -0.041 0.000 0.935 24 Q HN 0.798 nan 8.270 nan 0.000 0.455 25 D N -1.639 118.754 120.400 -0.013 0.000 2.363 25 D HA -0.024 4.616 4.640 0.001 0.000 0.226 25 D C 1.143 177.443 176.300 0.001 0.000 1.020 25 D CA 0.959 54.959 54.000 -0.001 0.000 0.892 25 D CB 0.390 41.191 40.800 0.002 0.000 0.900 25 D HN 0.319 nan 8.370 nan 0.000 0.531 26 G N 0.849 109.647 108.800 -0.004 0.000 2.234 26 G HA2 -0.324 3.637 3.960 0.001 0.000 0.235 26 G HA3 -0.324 3.637 3.960 0.001 0.000 0.235 26 G C 0.529 175.434 174.900 0.009 0.000 0.997 26 G CA 0.343 45.443 45.100 0.001 0.000 0.623 26 G HN 0.726 nan 8.290 nan 0.000 0.514 27 S N -0.649 115.062 115.700 0.020 0.000 2.580 27 S HA 0.549 5.019 4.470 0.001 0.000 0.266 27 S C -0.039 174.593 174.600 0.052 0.000 1.354 27 S CA 0.361 58.583 58.200 0.038 0.000 1.008 27 S CB 2.196 65.429 63.200 0.054 0.000 0.898 27 S HN 1.327 nan 8.310 nan 0.000 0.555 28 V N 1.793 121.743 119.914 0.061 0.000 2.624 28 V HA 0.359 4.479 4.120 0.001 0.000 0.294 28 V C -0.530 175.607 176.094 0.073 0.000 1.077 28 V CA -0.772 61.566 62.300 0.063 0.000 0.905 28 V CB 1.494 33.335 31.823 0.031 0.000 1.025 28 V HN 0.877 nan 8.190 nan 0.000 0.440 29 V N 4.288 124.281 119.914 0.133 0.000 2.713 29 V HA 0.565 4.686 4.120 0.001 0.000 0.307 29 V C -0.175 175.922 176.094 0.006 0.000 1.052 29 V CA -0.630 61.719 62.300 0.082 0.000 0.967 29 V CB 2.024 34.004 31.823 0.261 0.000 1.019 29 V HN 0.864 nan 8.190 nan 0.000 0.459 30 Q N 1.572 121.255 119.800 -0.196 0.000 2.345 30 Q HA 0.666 5.006 4.340 0.001 0.000 0.268 30 Q C -1.810 173.900 176.000 -0.484 0.000 1.054 30 Q CA -0.416 55.282 55.803 -0.174 0.000 0.835 30 Q CB 2.825 31.500 28.738 -0.104 0.000 1.339 30 Q HN 0.618 nan 8.270 nan 0.000 0.447 31 F N 0.446 120.410 119.950 0.023 0.000 2.588 31 F HA 0.427 4.955 4.527 0.001 0.000 0.310 31 F C -0.273 175.540 175.800 0.020 0.000 1.082 31 F CA -0.884 57.130 58.000 0.023 0.000 0.929 31 F CB 2.087 41.096 39.000 0.015 0.000 1.254 31 F HN 0.221 nan 8.300 nan 0.000 0.455 32 K N 3.898 124.431 120.400 0.223 0.000 2.394 32 K HA 0.776 5.096 4.320 0.001 0.000 0.260 32 K C -1.362 175.373 176.600 0.224 0.000 0.967 32 K CA -0.383 56.013 56.287 0.181 0.000 0.855 32 K CB 1.104 33.678 32.500 0.122 0.000 1.101 32 K HN 0.625 nan 8.250 nan 0.000 0.433 33 I N -0.957 119.709 120.570 0.161 0.000 3.004 33 I HA 0.471 4.641 4.170 0.001 0.000 0.305 33 I C -1.271 174.761 176.117 -0.142 0.000 1.312 33 I CA -1.161 60.159 61.300 0.034 0.000 0.992 33 I CB 2.078 40.067 38.000 -0.018 0.000 1.282 33 I HN 0.295 nan 8.210 nan 0.000 0.449 34 K N 3.012 123.232 120.400 -0.300 0.000 2.350 34 K HA 0.327 4.648 4.320 0.001 0.000 0.279 34 K C 0.536 177.000 176.600 -0.226 0.000 1.027 34 K CA -0.366 55.711 56.287 -0.351 0.000 0.969 34 K CB 1.036 33.333 32.500 -0.338 0.000 0.954 34 K HN 0.562 nan 8.250 nan 0.000 0.474 35 R N 1.078 121.425 120.500 -0.255 0.000 2.211 35 R HA -0.140 4.200 4.340 0.001 0.000 0.240 35 R C 0.779 176.775 176.300 -0.505 0.000 1.144 35 R CA 1.068 56.947 56.100 -0.369 0.000 0.992 35 R CB -0.104 29.930 30.300 -0.443 0.000 0.869 35 R HN 0.543 nan 8.270 nan 0.000 0.462 36 H N -0.957 118.058 119.070 -0.091 0.000 2.486 36 H HA 0.199 4.756 4.556 0.001 0.000 0.284 36 H C -0.299 174.982 175.328 -0.078 0.000 1.103 36 H CA -0.004 56.000 56.048 -0.074 0.000 1.089 36 H CB 0.800 30.526 29.762 -0.060 0.000 1.603 36 H HN -0.074 nan 8.280 nan 0.000 0.557 37 T N 4.890 119.422 114.554 -0.037 0.000 2.749 37 T HA 0.210 4.560 4.350 0.001 0.000 0.287 37 T C -2.383 172.274 174.700 -0.071 0.000 0.970 37 T CA -1.431 60.639 62.100 -0.050 0.000 0.980 37 T CB 2.103 70.925 68.868 -0.077 0.000 0.924 37 T HN 0.120 nan 8.240 nan 0.000 0.456 38 P HA 0.110 nan 4.420 nan 0.000 0.265 38 P C 0.607 177.835 177.300 -0.120 0.000 1.193 38 P CA -0.170 62.882 63.100 -0.079 0.000 0.765 38 P CB 0.770 32.434 31.700 -0.061 0.000 0.823 39 L N 2.308 123.438 121.223 -0.155 0.000 2.642 39 L HA -0.170 4.170 4.340 0.001 0.000 0.236 39 L C 2.524 179.234 176.870 -0.268 0.000 1.169 39 L CA 1.272 55.977 54.840 -0.225 0.000 0.851 39 L CB -0.842 41.064 42.059 -0.256 0.000 0.968 39 L HN 0.456 nan 8.230 nan 0.000 0.453 40 S N -0.317 115.262 115.700 -0.201 0.000 2.399 40 S HA -0.225 4.245 4.470 0.001 0.000 0.231 40 S C 1.901 176.392 174.600 -0.182 0.000 1.022 40 S CA 1.000 59.084 58.200 -0.193 0.000 0.983 40 S CB -0.138 62.990 63.200 -0.120 0.000 0.803 40 S HN 0.447 nan 8.310 nan 0.000 0.480 41 K N 1.020 121.327 120.400 -0.155 0.000 2.057 41 K HA 0.125 4.446 4.320 0.001 0.000 0.206 41 K C 2.211 178.704 176.600 -0.179 0.000 1.050 41 K CA 1.334 57.548 56.287 -0.121 0.000 0.935 41 K CB -0.455 31.997 32.500 -0.080 0.000 0.715 41 K HN 0.398 nan 8.250 nan 0.000 0.439 42 L N 0.652 121.695 121.223 -0.300 0.000 2.027 42 L HA -0.135 4.206 4.340 0.001 0.000 0.206 42 L C 2.267 178.843 176.870 -0.490 0.000 1.074 42 L CA 1.274 55.784 54.840 -0.550 0.000 0.745 42 L CB -0.090 41.578 42.059 -0.652 0.000 0.898 42 L HN 0.212 nan 8.230 nan 0.000 0.433 43 M N -0.360 118.942 119.600 -0.498 0.000 2.108 43 M HA -0.265 4.215 4.480 0.001 0.000 0.261 43 M C 2.243 178.486 176.300 -0.095 0.000 1.066 43 M CA 2.000 56.949 55.300 -0.585 0.000 1.107 43 M CB -0.293 31.731 32.600 -0.960 0.000 1.356 43 M HN 0.169 nan 8.290 nan 0.000 0.406 44 K N 0.005 120.349 120.400 -0.093 0.000 2.062 44 K HA -0.010 4.311 4.320 0.001 0.000 0.205 44 K C 2.157 178.790 176.600 0.054 0.000 1.051 44 K CA 1.152 57.446 56.287 0.011 0.000 0.941 44 K CB -0.234 32.257 32.500 -0.015 0.000 0.719 44 K HN 0.271 nan 8.250 nan 0.000 0.440 45 A N 1.232 124.067 122.820 0.026 0.000 1.859 45 A HA -0.253 4.068 4.320 0.001 0.000 0.217 45 A C 2.107 179.822 177.584 0.218 0.000 1.198 45 A CA 1.682 53.790 52.037 0.118 0.000 0.629 45 A CB -1.072 18.020 19.000 0.153 0.000 0.830 45 A HN 0.427 nan 8.150 nan 0.000 0.446 46 Y N -0.199 120.171 120.300 0.116 0.000 2.151 46 Y HA -0.303 4.247 4.550 0.001 0.000 0.284 46 Y C 2.757 178.769 175.900 0.187 0.000 1.166 46 Y CA 1.624 59.872 58.100 0.246 0.000 1.163 46 Y CB -0.842 37.757 38.460 0.232 0.000 0.974 46 Y HN 0.445 nan 8.280 nan 0.000 0.511 47 C N 0.746 120.195 119.300 0.250 0.000 2.425 47 C HA -0.148 4.312 4.460 0.001 0.000 0.277 47 C C 2.609 177.605 174.990 0.011 0.000 1.280 47 C CA 1.693 60.792 59.018 0.134 0.000 1.744 47 C CB -1.098 26.771 27.740 0.216 0.000 1.989 47 C HN 0.636 nan 8.230 nan 0.000 0.491 48 E N 0.402 120.619 120.200 0.030 0.000 2.028 48 E HA -0.149 4.201 4.350 0.001 0.000 0.190 48 E C 2.246 178.829 176.600 -0.028 0.000 0.984 48 E CA 0.902 57.307 56.400 0.009 0.000 0.800 48 E CB -0.668 29.051 29.700 0.031 0.000 0.758 48 E HN 0.621 nan 8.360 nan 0.000 0.448 49 R N 0.648 121.132 120.500 -0.026 0.000 2.117 49 R HA -0.141 4.199 4.340 0.001 0.000 0.243 49 R C 2.132 178.357 176.300 -0.124 0.000 1.143 49 R CA 1.460 57.528 56.100 -0.053 0.000 0.968 49 R CB 0.112 30.403 30.300 -0.015 0.000 0.863 49 R HN 0.141 nan 8.270 nan 0.000 0.444 50 Q N -1.230 118.429 119.800 -0.235 0.000 2.425 50 Q HA 0.121 4.461 4.340 0.001 0.000 0.204 50 Q C 0.732 176.650 176.000 -0.135 0.000 0.933 50 Q CA 0.869 56.525 55.803 -0.245 0.000 0.939 50 Q CB 1.051 29.512 28.738 -0.461 0.000 1.044 50 Q HN 0.553 nan 8.270 nan 0.000 0.513 51 G N 1.483 110.227 108.800 -0.093 0.000 2.225 51 G HA2 -0.248 3.712 3.960 0.001 0.000 0.264 51 G HA3 -0.248 3.712 3.960 0.001 0.000 0.264 51 G C -0.063 174.813 174.900 -0.039 0.000 1.060 51 G CA 0.209 45.279 45.100 -0.050 0.000 0.833 51 G HN 0.225 nan 8.290 nan 0.000 0.498 52 L N -0.729 120.471 121.223 -0.039 0.000 2.421 52 L HA 0.868 5.209 4.340 0.001 0.000 0.267 52 L C 0.795 177.677 176.870 0.020 0.000 1.036 52 L CA -0.785 54.049 54.840 -0.010 0.000 0.829 52 L CB 1.850 43.904 42.059 -0.008 0.000 1.437 52 L HN 0.229 nan 8.230 nan 0.000 0.488 53 S N -0.106 115.615 115.700 0.035 0.000 2.659 53 S HA 0.287 4.757 4.470 0.001 0.000 0.312 53 S C 0.928 175.573 174.600 0.075 0.000 1.114 53 S CA -0.686 57.542 58.200 0.047 0.000 1.063 53 S CB 0.897 64.117 63.200 0.034 0.000 0.996 53 S HN 0.555 nan 8.310 nan 0.000 0.478 54 M N 3.879 123.539 119.600 0.099 0.000 2.103 54 M HA -0.165 4.316 4.480 0.001 0.000 0.255 54 M C 2.143 178.512 176.300 0.115 0.000 1.074 54 M CA 1.837 57.222 55.300 0.142 0.000 1.090 54 M CB -1.290 31.382 32.600 0.120 0.000 1.325 54 M HN 0.848 nan 8.290 nan 0.000 0.403 55 R N 0.375 120.921 120.500 0.077 0.000 2.193 55 R HA -0.159 4.181 4.340 0.001 0.000 0.229 55 R C 1.258 177.592 176.300 0.055 0.000 1.110 55 R CA 1.306 57.443 56.100 0.061 0.000 0.988 55 R CB 0.013 30.340 30.300 0.044 0.000 0.871 55 R HN 0.522 nan 8.270 nan 0.000 0.458 56 Q N 0.505 120.336 119.800 0.053 0.000 2.198 56 Q HA 0.255 4.596 4.340 0.001 0.000 0.209 56 Q C -0.247 175.777 176.000 0.039 0.000 0.848 56 Q CA -0.178 55.650 55.803 0.041 0.000 0.974 56 Q CB 0.701 29.457 28.738 0.031 0.000 1.115 56 Q HN 0.425 nan 8.270 nan 0.000 0.494 57 I N -3.330 117.267 120.570 0.045 0.000 3.042 57 I HA 0.650 4.821 4.170 0.001 0.000 0.310 57 I C -1.114 175.014 176.117 0.018 0.000 1.117 57 I CA -1.478 59.823 61.300 0.001 0.000 1.003 57 I CB 2.018 39.971 38.000 -0.079 0.000 1.228 57 I HN -0.262 nan 8.210 nan 0.000 0.443 58 R N 2.834 123.318 120.500 -0.027 0.000 2.514 58 R HA 0.479 4.820 4.340 0.001 0.000 0.296 58 R C -1.940 174.357 176.300 -0.005 0.000 1.012 58 R CA -0.529 55.613 56.100 0.071 0.000 0.897 58 R CB 1.704 32.085 30.300 0.134 0.000 1.184 58 R HN 0.554 nan 8.270 nan 0.000 0.440 59 F N 2.079 122.089 119.950 0.100 0.000 2.404 59 F HA 0.474 5.001 4.527 0.000 0.000 0.345 59 F C 0.688 176.561 175.800 0.121 0.000 1.110 59 F CA -0.442 57.597 58.000 0.065 0.000 1.130 59 F CB 1.077 40.075 39.000 -0.004 0.000 1.129 59 F HN 0.111 nan 8.300 nan 0.000 0.500 60 R N 2.479 123.162 120.500 0.305 0.000 2.621 60 R HA 0.463 4.804 4.340 0.001 0.000 0.284 60 R C -1.916 174.581 176.300 0.327 0.000 0.998 60 R CA -0.919 55.361 56.100 0.300 0.000 0.895 60 R CB 1.313 31.828 30.300 0.358 0.000 1.195 60 R HN 0.439 nan 8.270 nan 0.000 0.450 61 F N 3.937 123.946 119.950 0.099 0.000 2.434 61 F HA 0.337 4.864 4.527 0.001 0.000 0.367 61 F C -0.567 175.267 175.800 0.056 0.000 1.093 61 F CA -1.292 56.746 58.000 0.064 0.000 1.085 61 F CB 0.544 39.568 39.000 0.039 0.000 1.322 61 F HN 0.686 nan 8.300 nan 0.000 0.452 62 D N 4.099 124.359 120.400 -0.234 0.000 2.835 62 D HA -0.152 4.489 4.640 0.001 0.000 0.230 62 D C 1.298 177.530 176.300 -0.113 0.000 1.130 62 D CA 1.556 55.391 54.000 -0.275 0.000 0.738 62 D CB -1.251 39.227 40.800 -0.536 0.000 1.090 62 D HN 1.162 nan 8.370 nan 0.000 0.433 63 G N -1.178 107.622 108.800 -0.001 0.000 2.234 63 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 63 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 63 G C 0.175 175.080 174.900 0.008 0.000 0.987 63 G CA 0.465 45.565 45.100 -0.000 0.000 0.625 63 G HN 0.396 nan 8.290 nan 0.000 0.532 64 Q N 1.321 121.135 119.800 0.023 0.000 2.243 64 Q HA 0.423 4.763 4.340 0.001 0.000 0.252 64 Q C -2.341 173.722 176.000 0.104 0.000 0.909 64 Q CA -2.024 53.806 55.803 0.046 0.000 0.922 64 Q CB 1.733 30.493 28.738 0.037 0.000 1.215 64 Q HN 0.320 nan 8.270 nan 0.000 0.427 65 P HA 0.123 nan 4.420 nan 0.000 0.268 65 P C -0.396 176.974 177.300 0.116 0.000 1.205 65 P CA 0.334 63.498 63.100 0.108 0.000 0.771 65 P CB 0.640 32.384 31.700 0.073 0.000 0.858 66 I N 3.083 123.733 120.570 0.134 0.000 2.378 66 I HA 0.284 4.454 4.170 0.001 0.000 0.291 66 I C 0.559 176.699 176.117 0.038 0.000 0.992 66 I CA -0.744 60.606 61.300 0.083 0.000 1.154 66 I CB 1.240 39.282 38.000 0.070 0.000 1.315 66 I HN 0.190 nan 8.210 nan 0.000 0.448 67 N N 4.879 123.582 118.700 0.004 0.000 2.489 67 N HA 0.217 4.957 4.740 0.001 0.000 0.284 67 N C 0.721 176.194 175.510 -0.061 0.000 1.158 67 N CA -0.561 52.480 53.050 -0.014 0.000 0.965 67 N CB 1.571 40.057 38.487 -0.001 0.000 1.195 67 N HN 0.555 nan 8.380 nan 0.000 0.506 68 E N 0.090 120.251 120.200 -0.066 0.000 2.097 68 E HA -0.190 4.160 4.350 0.001 0.000 0.196 68 E C 1.156 177.706 176.600 -0.083 0.000 1.000 68 E CA 1.936 58.279 56.400 -0.095 0.000 0.804 68 E CB -0.044 29.614 29.700 -0.070 0.000 0.740 68 E HN 0.711 nan 8.360 nan 0.000 0.454 69 T N -0.698 113.824 114.554 -0.053 0.000 3.085 69 T HA -0.038 4.312 4.350 0.001 0.000 0.263 69 T C 0.541 175.215 174.700 -0.043 0.000 1.127 69 T CA -0.025 62.048 62.100 -0.043 0.000 1.103 69 T CB -0.047 68.805 68.868 -0.026 0.000 0.921 69 T HN -0.143 nan 8.240 nan 0.000 0.510 70 D N 2.246 122.616 120.400 -0.050 0.000 2.506 70 D HA 0.179 4.819 4.640 0.001 0.000 0.234 70 D C -0.005 176.254 176.300 -0.068 0.000 1.143 70 D CA 0.749 54.721 54.000 -0.047 0.000 0.871 70 D CB 0.970 41.744 40.800 -0.045 0.000 1.190 70 D HN 0.138 nan 8.370 nan 0.000 0.459 71 T N 1.619 116.139 114.554 -0.056 0.000 2.888 71 T HA 0.325 4.675 4.350 0.001 0.000 0.284 71 T C -1.655 172.976 174.700 -0.115 0.000 1.017 71 T CA -1.989 60.066 62.100 -0.075 0.000 1.022 71 T CB 1.778 70.635 68.868 -0.018 0.000 1.013 71 T HN 0.042 nan 8.240 nan 0.000 0.465 72 P HA -0.031 nan 4.420 nan 0.000 0.215 72 P C 1.191 178.390 177.300 -0.169 0.000 1.153 72 P CA 0.935 63.916 63.100 -0.198 0.000 0.853 72 P CB 0.099 31.673 31.700 -0.210 0.000 0.788 73 A N -0.459 122.238 122.820 -0.205 0.000 1.902 73 A HA -0.279 4.041 4.320 0.001 0.000 0.217 73 A C 2.270 179.821 177.584 -0.055 0.000 1.181 73 A CA 1.711 53.645 52.037 -0.171 0.000 0.623 73 A CB -1.376 17.423 19.000 -0.334 0.000 0.818 73 A HN 0.182 nan 8.150 nan 0.000 0.443 74 Q N -0.494 119.287 119.800 -0.032 0.000 2.020 74 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 74 Q C 1.755 177.766 176.000 0.018 0.000 0.982 74 Q CA 1.452 57.260 55.803 0.008 0.000 0.838 74 Q CB -0.290 28.453 28.738 0.009 0.000 0.899 74 Q HN 0.666 nan 8.270 nan 0.000 0.423 75 L N 0.684 121.908 121.223 0.001 0.000 2.610 75 L HA -0.021 4.320 4.340 0.001 0.000 0.232 75 L C -0.096 176.845 176.870 0.118 0.000 1.149 75 L CA 0.295 55.173 54.840 0.063 0.000 0.872 75 L CB -0.337 41.727 42.059 0.008 0.000 0.992 75 L HN 0.317 nan 8.230 nan 0.000 0.447 76 E N -0.127 120.101 120.200 0.047 0.000 2.476 76 E HA -0.225 4.126 4.350 0.001 0.000 0.251 76 E C -0.018 176.633 176.600 0.086 0.000 1.130 76 E CA 0.220 56.660 56.400 0.066 0.000 0.736 76 E CB -1.208 28.554 29.700 0.104 0.000 1.298 76 E HN 0.524 nan 8.360 nan 0.000 0.400 77 M N 0.541 120.105 119.600 -0.061 0.000 2.242 77 M HA 0.220 4.700 4.480 0.001 0.000 0.344 77 M C 0.729 176.990 176.300 -0.065 0.000 1.140 77 M CA 0.295 55.498 55.300 -0.162 0.000 1.160 77 M CB 0.716 33.049 32.600 -0.445 0.000 1.491 77 M HN -0.075 nan 8.290 nan 0.000 0.459 78 E N 0.969 121.162 120.200 -0.012 0.000 2.264 78 E HA 0.259 4.609 4.350 0.001 0.000 0.260 78 E C -1.466 175.128 176.600 -0.010 0.000 0.961 78 E CA -0.736 55.665 56.400 0.001 0.000 0.834 78 E CB 1.223 30.947 29.700 0.040 0.000 1.230 78 E HN 0.549 nan 8.360 nan 0.000 0.412 79 D N 0.427 120.827 120.400 -0.000 0.000 2.455 79 D HA 0.008 4.649 4.640 0.001 0.000 0.241 79 D C -0.102 176.209 176.300 0.017 0.000 1.138 79 D CA 0.756 54.760 54.000 0.006 0.000 0.877 79 D CB 0.398 41.206 40.800 0.013 0.000 1.187 79 D HN 0.410 nan 8.370 nan 0.000 0.451 80 E N 0.605 120.816 120.200 0.018 0.000 3.763 80 E HA -0.184 4.166 4.350 0.001 0.000 0.319 80 E C -0.836 175.788 176.600 0.040 0.000 0.804 80 E CA 0.708 57.124 56.400 0.027 0.000 1.196 80 E CB -1.117 28.599 29.700 0.026 0.000 1.607 80 E HN 0.573 nan 8.360 nan 0.000 0.431 81 D N -0.591 119.831 120.400 0.036 0.000 2.371 81 D HA 0.290 4.930 4.640 0.001 0.000 0.242 81 D C 0.086 176.433 176.300 0.077 0.000 1.218 81 D CA 0.475 54.524 54.000 0.082 0.000 0.945 81 D CB 0.671 41.506 40.800 0.059 0.000 1.137 81 D HN -0.073 nan 8.370 nan 0.000 0.464 82 T N 0.810 115.461 114.554 0.161 0.000 2.812 82 T HA 0.499 4.850 4.350 0.001 0.000 0.282 82 T C 0.093 174.907 174.700 0.191 0.000 0.990 82 T CA -0.511 61.665 62.100 0.127 0.000 0.960 82 T CB 0.660 69.586 68.868 0.098 0.000 0.948 82 T HN 0.128 nan 8.240 nan 0.000 0.438 83 I N 3.080 123.703 120.570 0.089 0.000 2.331 83 I HA 0.285 4.456 4.170 0.001 0.000 0.292 83 I C -0.036 176.090 176.117 0.015 0.000 0.998 83 I CA -0.708 60.656 61.300 0.106 0.000 1.267 83 I CB 1.139 39.161 38.000 0.037 0.000 1.386 83 I HN 0.477 nan 8.210 nan 0.000 0.476 84 D N 5.649 126.063 120.400 0.024 0.000 2.225 84 D HA 0.421 5.062 4.640 0.001 0.000 0.249 84 D C -0.619 175.462 176.300 -0.365 0.000 1.052 84 D CA -0.069 53.805 54.000 -0.210 0.000 0.909 84 D CB 2.441 43.136 40.800 -0.174 0.000 1.186 84 D HN 0.044 nan 8.370 nan 0.000 0.431 85 V N 2.464 121.985 119.914 -0.654 0.000 2.588 85 V HA 0.490 4.610 4.120 0.001 0.000 0.304 85 V C -0.636 175.022 176.094 -0.727 0.000 1.042 85 V CA -0.786 61.142 62.300 -0.620 0.000 0.877 85 V CB 1.196 32.681 31.823 -0.564 0.000 0.996 85 V HN 0.335 nan 8.190 nan 0.000 0.425 86 F N 1.480 121.337 119.950 -0.155 0.000 2.577 86 F HA 0.676 5.204 4.527 0.001 0.000 0.318 86 F C 0.149 175.903 175.800 -0.076 0.000 1.065 86 F CA -0.866 57.084 58.000 -0.082 0.000 0.929 86 F CB 1.991 40.959 39.000 -0.053 0.000 1.237 86 F HN 0.375 nan 8.300 nan 0.000 0.468 87 Q N 1.732 121.617 119.800 0.142 0.000 2.260 87 Q HA 0.275 4.615 4.340 0.001 0.000 0.242 87 Q C -0.568 175.481 176.000 0.082 0.000 0.932 87 Q CA -0.609 55.238 55.803 0.073 0.000 0.891 87 Q CB 1.035 29.805 28.738 0.052 0.000 1.222 87 Q HN 0.635 nan 8.270 nan 0.000 0.453 88 Q N 1.044 120.875 119.800 0.052 0.000 2.524 88 Q HA 0.080 4.421 4.340 0.001 0.000 0.246 88 Q C -0.822 175.195 176.000 0.029 0.000 1.063 88 Q CA 0.145 55.971 55.803 0.038 0.000 0.945 88 Q CB 0.438 29.194 28.738 0.030 0.000 1.292 88 Q HN 0.489 nan 8.270 nan 0.000 0.518 89 Q N 0.592 120.400 119.800 0.013 0.000 2.333 89 Q HA 0.462 4.802 4.340 0.001 0.000 0.267 89 Q C -1.251 174.751 176.000 0.003 0.000 1.012 89 Q CA -0.509 55.298 55.803 0.005 0.000 0.824 89 Q CB 2.549 31.281 28.738 -0.011 0.000 1.290 89 Q HN 0.640 nan 8.270 nan 0.000 0.449 90 T N 0.531 115.088 114.554 0.004 0.000 2.876 90 T HA 0.668 5.018 4.350 0.001 0.000 0.289 90 T C -0.366 174.334 174.700 0.001 0.000 1.014 90 T CA -0.863 61.239 62.100 0.003 0.000 0.986 90 T CB 1.571 70.442 68.868 0.006 0.000 1.021 90 T HN 0.687 nan 8.240 nan 0.000 0.458 91 G N 0.757 109.557 108.800 -0.001 0.000 3.378 91 G HA2 0.628 4.588 3.960 0.001 0.000 0.332 91 G HA3 0.628 4.588 3.960 0.001 0.000 0.332 91 G C -0.242 174.658 174.900 -0.001 0.000 1.490 91 G CA -0.639 44.460 45.100 -0.001 0.000 1.068 91 G HN 1.014 nan 8.290 nan 0.000 0.492 92 G N -0.313 108.488 108.800 0.001 0.000 2.616 92 G HA2 0.671 4.632 3.960 0.001 0.000 0.294 92 G HA3 0.671 4.632 3.960 0.001 0.000 0.294 92 G C -1.021 173.880 174.900 0.002 0.000 1.489 92 G CA 0.097 45.198 45.100 0.001 0.000 0.836 92 G HN 1.284 nan 8.290 nan 0.000 0.527 93 V N -0.806 119.109 119.914 0.001 0.000 2.919 93 V HA 0.929 5.050 4.120 0.001 0.000 0.316 93 V C -1.958 174.137 176.094 0.002 0.000 1.077 93 V CA -2.082 60.219 62.300 0.002 0.000 0.977 93 V CB 1.539 33.362 31.823 0.002 0.000 1.039 93 V HN 0.796 nan 8.190 nan 0.000 0.441 94 P HA 0.310 nan 4.420 nan 0.000 0.271 94 P C -0.547 176.754 177.300 0.002 0.000 1.216 94 P CA -0.049 63.052 63.100 0.002 0.000 0.771 94 P CB 0.811 32.513 31.700 0.002 0.000 0.864 95 E N 1.123 121.324 120.200 0.001 0.000 2.257 95 E HA 0.192 4.542 4.350 0.001 0.000 0.278 95 E C 0.498 177.099 176.600 0.001 0.000 1.049 95 E CA -0.137 56.264 56.400 0.001 0.000 0.876 95 E CB 0.501 30.201 29.700 0.001 0.000 1.035 95 E HN 0.496 nan 8.360 nan 0.000 0.419 96 S N 0.000 115.701 115.700 0.001 0.000 2.498 96 S HA 0.000 4.470 4.470 0.001 0.000 0.327 96 S CA 0.000 58.201 58.200 0.001 0.000 1.107 96 S CB 0.000 63.201 63.200 0.001 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517