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 3b6f_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKKTE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.599 176.600 -0.002 0.000 0.988 13 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 13 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 14 A N 1.812 124.631 122.820 -0.002 0.000 2.179 14 A HA 0.368 4.688 4.320 -0.000 0.000 0.224 14 A C -0.040 177.544 177.584 -0.001 0.000 1.759 14 A CA 1.023 53.059 52.037 -0.002 0.000 0.688 14 A CB 0.199 19.197 19.000 -0.002 0.000 1.342 14 A HN 0.379 nan 8.150 nan 0.000 0.543 15 K N -0.508 119.892 120.400 -0.001 0.000 2.495 15 K HA 0.443 4.763 4.320 -0.000 0.000 0.268 15 K C -0.740 175.861 176.600 0.002 0.000 1.008 15 K CA -0.139 56.149 56.287 0.001 0.000 0.882 15 K CB 1.293 33.794 32.500 0.001 0.000 1.443 15 K HN 0.547 nan 8.250 nan 0.000 0.447 16 T N -1.535 113.022 114.554 0.005 0.000 2.904 16 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 16 T C 1.111 175.816 174.700 0.008 0.000 1.018 16 T CA -0.317 61.788 62.100 0.008 0.000 1.075 16 T CB 0.988 69.865 68.868 0.014 0.000 0.986 16 T HN 0.470 nan 8.240 nan 0.000 0.523 17 R N 1.024 121.529 120.500 0.009 0.000 2.092 17 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 17 R C 2.743 179.056 176.300 0.022 0.000 1.119 17 R CA 1.285 57.391 56.100 0.011 0.000 0.970 17 R CB -0.467 29.838 30.300 0.008 0.000 0.864 17 R HN 0.677 nan 8.270 nan 0.000 0.440 18 S N 0.654 116.374 115.700 0.033 0.000 2.402 18 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 18 S C 2.071 176.691 174.600 0.034 0.000 1.021 18 S CA 1.550 59.778 58.200 0.046 0.000 0.974 18 S CB -0.053 63.187 63.200 0.067 0.000 0.800 18 S HN 0.465 nan 8.310 nan 0.000 0.484 19 S N 2.063 117.778 115.700 0.024 0.000 2.395 19 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 19 S C 1.582 176.187 174.600 0.008 0.000 1.027 19 S CA 0.274 58.483 58.200 0.016 0.000 0.965 19 S CB -0.367 62.840 63.200 0.013 0.000 0.812 19 S HN 0.360 nan 8.310 nan 0.000 0.482 20 R N 1.193 121.697 120.500 0.007 0.000 2.377 20 R HA 0.191 4.531 4.340 -0.000 0.000 0.207 20 R C 1.533 177.831 176.300 -0.002 0.000 1.075 20 R CA 0.850 56.950 56.100 0.001 0.000 1.035 20 R CB -0.283 30.018 30.300 0.001 0.000 0.857 20 R HN 0.631 nan 8.270 nan 0.000 0.475 21 A N -0.976 121.844 122.820 0.000 0.000 2.530 21 A HA 0.335 4.655 4.320 -0.000 0.000 0.214 21 A C 0.909 178.487 177.584 -0.009 0.000 1.352 21 A CA 0.313 52.345 52.037 -0.008 0.000 1.035 21 A CB 0.697 19.695 19.000 -0.004 0.000 1.296 21 A HN 0.220 nan 8.150 nan 0.000 0.563 22 G N 0.428 109.229 108.800 0.003 0.000 2.368 22 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.290 22 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.290 22 G C -0.213 174.694 174.900 0.010 0.000 1.098 22 G CA 0.605 45.707 45.100 0.004 0.000 1.073 22 G HN 0.716 nan 8.290 nan 0.000 0.511 23 L N -1.405 119.838 121.223 0.034 0.000 2.194 23 L HA 0.683 5.023 4.340 -0.000 0.000 0.248 23 L C 0.704 177.638 176.870 0.106 0.000 1.071 23 L CA -1.280 53.595 54.840 0.058 0.000 0.901 23 L CB 1.142 43.241 42.059 0.068 0.000 1.497 23 L HN 0.021 nan 8.230 nan 0.000 0.442 24 Q N -0.089 119.827 119.800 0.192 0.000 2.135 24 Q HA 0.365 4.705 4.340 -0.000 0.000 0.222 24 Q C -1.207 175.004 176.000 0.353 0.000 0.808 24 Q CA 0.100 56.041 55.803 0.229 0.000 1.049 24 Q CB 1.075 29.944 28.738 0.217 0.000 1.168 24 Q HN 0.297 nan 8.270 nan 0.000 0.483 25 F N 3.308 123.269 119.950 0.019 0.000 2.449 25 F HA 0.370 4.896 4.527 -0.000 0.000 0.342 25 F C -1.982 173.831 175.800 0.021 0.000 1.127 25 F CA -3.065 54.947 58.000 0.020 0.000 0.975 25 F CB 1.569 40.584 39.000 0.025 0.000 1.146 25 F HN -0.155 nan 8.300 nan 0.000 0.444 26 P HA 0.030 nan 4.420 nan 0.000 0.266 26 P C 0.823 178.170 177.300 0.077 0.000 1.419 26 P CA 0.304 63.432 63.100 0.046 0.000 1.112 26 P CB 0.573 32.266 31.700 -0.012 0.000 1.438 27 V N 3.334 123.302 119.914 0.091 0.000 2.828 27 V HA -0.188 3.932 4.120 -0.000 0.000 0.260 27 V C 2.565 178.710 176.094 0.085 0.000 1.101 27 V CA 2.521 64.876 62.300 0.093 0.000 1.123 27 V CB -1.286 30.583 31.823 0.077 0.000 0.704 27 V HN 0.544 nan 8.190 nan 0.000 0.493 28 G N -0.390 108.445 108.800 0.059 0.000 2.404 28 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 28 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 28 G C 1.696 176.641 174.900 0.074 0.000 1.189 28 G CA 0.682 45.813 45.100 0.051 0.000 0.789 28 G HN 0.404 nan 8.290 nan 0.000 0.533 29 R N -0.057 120.474 120.500 0.052 0.000 2.096 29 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 29 R C 2.681 179.016 176.300 0.058 0.000 1.127 29 R CA 1.316 57.441 56.100 0.042 0.000 0.968 29 R CB -0.372 29.933 30.300 0.008 0.000 0.861 29 R HN 0.264 nan 8.270 nan 0.000 0.440 30 V N 0.423 120.380 119.914 0.070 0.000 2.231 30 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 30 V C 2.444 178.581 176.094 0.072 0.000 1.054 30 V CA 2.214 64.554 62.300 0.066 0.000 1.015 30 V CB -0.912 30.963 31.823 0.086 0.000 0.638 30 V HN 0.520 nan 8.190 nan 0.000 0.444 31 H N -0.045 119.040 119.070 0.025 0.000 2.457 31 H HA -0.148 4.408 4.556 -0.000 0.000 0.297 31 H C 2.536 177.883 175.328 0.030 0.000 1.092 31 H CA 2.106 58.169 56.048 0.026 0.000 1.309 31 H CB 0.180 29.958 29.762 0.027 0.000 1.382 31 H HN 0.327 nan 8.280 nan 0.000 0.535 32 R N -0.045 120.541 120.500 0.144 0.000 2.090 32 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 32 R C 2.644 178.980 176.300 0.059 0.000 1.100 32 R CA 0.289 56.447 56.100 0.098 0.000 0.991 32 R CB -0.010 30.344 30.300 0.090 0.000 0.893 32 R HN 0.233 nan 8.270 nan 0.000 0.443 33 L N 1.026 122.280 121.223 0.051 0.000 2.129 33 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 33 L C 1.631 178.545 176.870 0.073 0.000 1.087 33 L CA 1.134 56.005 54.840 0.052 0.000 0.757 33 L CB -0.106 41.970 42.059 0.029 0.000 0.896 33 L HN 0.286 nan 8.230 nan 0.000 0.434 34 L N -0.550 120.679 121.223 0.009 0.000 2.682 34 L HA 0.006 4.346 4.340 -0.000 0.000 0.240 34 L C 1.814 178.745 176.870 0.102 0.000 1.178 34 L CA 0.132 54.968 54.840 -0.007 0.000 0.970 34 L CB -0.304 41.666 42.059 -0.147 0.000 1.179 34 L HN 0.245 nan 8.230 nan 0.000 0.435 35 R N -0.290 120.275 120.500 0.108 0.000 2.320 35 R HA 0.039 4.379 4.340 -0.000 0.000 0.193 35 R C 2.062 178.409 176.300 0.079 0.000 0.885 35 R CA 0.195 56.343 56.100 0.080 0.000 1.085 35 R CB -0.010 30.314 30.300 0.040 0.000 1.253 35 R HN 0.197 nan 8.270 nan 0.000 0.636 36 K N 1.140 121.591 120.400 0.084 0.000 2.103 36 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 36 K C 1.798 178.399 176.600 0.002 0.000 1.048 36 K CA 1.907 58.222 56.287 0.047 0.000 0.930 36 K CB -0.368 32.164 32.500 0.054 0.000 0.716 36 K HN 0.165 nan 8.250 nan 0.000 0.444 37 G N 0.739 109.550 108.800 0.019 0.000 2.650 37 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 37 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 37 G C -0.493 174.088 174.900 -0.532 0.000 1.136 37 G CA 0.179 45.092 45.100 -0.313 0.000 0.789 37 G HN 0.626 nan 8.290 nan 0.000 0.536 38 N N -1.449 117.096 118.700 -0.258 0.000 2.699 38 N HA -0.205 4.535 4.740 -0.000 0.000 0.257 38 N C 0.038 175.410 175.510 -0.229 0.000 1.077 38 N CA 0.202 53.148 53.050 -0.172 0.000 0.702 38 N CB -1.332 37.071 38.487 -0.140 0.000 0.886 38 N HN 0.450 nan 8.380 nan 0.000 0.549 39 Y N -0.443 119.842 120.300 -0.026 0.000 2.519 39 Y HA 0.373 4.923 4.550 0.000 0.000 0.287 39 Y C 1.448 177.331 175.900 -0.028 0.000 1.128 39 Y CA 0.909 58.992 58.100 -0.027 0.000 1.282 39 Y CB 0.552 38.993 38.460 -0.032 0.000 1.027 39 Y HN 0.560 nan 8.280 nan 0.000 0.551 40 A N -0.937 121.941 122.820 0.097 0.000 2.456 40 A HA 0.279 4.599 4.320 -0.000 0.000 0.294 40 A C 0.364 177.963 177.584 0.025 0.000 1.057 40 A CA -0.395 51.669 52.037 0.045 0.000 0.623 40 A CB 0.245 19.271 19.000 0.043 0.000 1.338 40 A HN 0.046 nan 8.150 nan 0.000 0.464 41 E N -0.385 119.824 120.200 0.015 0.000 2.086 41 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 41 E C 0.461 177.070 176.600 0.015 0.000 0.975 41 E CA 0.657 57.064 56.400 0.012 0.000 0.813 41 E CB 0.155 29.860 29.700 0.010 0.000 0.768 41 E HN 0.466 nan 8.360 nan 0.000 0.457 42 R N -0.215 120.294 120.500 0.014 0.000 2.750 42 R HA 0.497 4.837 4.340 -0.000 0.000 0.281 42 R C -1.513 174.791 176.300 0.007 0.000 0.972 42 R CA -0.730 55.380 56.100 0.017 0.000 0.912 42 R CB 2.666 32.980 30.300 0.022 0.000 1.187 42 R HN -0.112 nan 8.270 nan 0.000 0.464 43 V N 1.392 121.310 119.914 0.007 0.000 2.483 43 V HA 0.407 4.527 4.120 -0.000 0.000 0.297 43 V C 0.264 176.386 176.094 0.047 0.000 1.027 43 V CA -0.956 61.335 62.300 -0.016 0.000 0.855 43 V CB 1.893 33.626 31.823 -0.150 0.000 0.995 43 V HN 0.957 nan 8.190 nan 0.000 0.424 44 G N 2.965 111.789 108.800 0.041 0.000 2.354 44 G HA2 0.399 4.359 3.960 -0.000 0.000 0.266 44 G HA3 0.399 4.359 3.960 -0.000 0.000 0.266 44 G C 1.039 176.000 174.900 0.101 0.000 1.242 44 G CA 0.271 45.410 45.100 0.065 0.000 0.923 44 G HN 1.151 nan 8.290 nan 0.000 0.476 45 A N 2.420 125.317 122.820 0.129 0.000 2.234 45 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 45 A C 2.445 180.103 177.584 0.123 0.000 1.167 45 A CA 1.899 54.027 52.037 0.152 0.000 0.698 45 A CB -0.251 18.804 19.000 0.091 0.000 0.779 45 A HN 0.876 nan 8.150 nan 0.000 0.475 46 G N -0.601 108.264 108.800 0.109 0.000 2.403 46 G HA2 0.081 4.041 3.960 -0.000 0.000 0.216 46 G HA3 0.081 4.041 3.960 -0.000 0.000 0.216 46 G C 1.708 176.709 174.900 0.168 0.000 1.154 46 G CA 1.060 46.235 45.100 0.126 0.000 0.784 46 G HN 0.710 nan 8.290 nan 0.000 0.538 47 A N 1.905 124.805 122.820 0.133 0.000 1.883 47 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 47 A C 0.914 178.569 177.584 0.119 0.000 1.186 47 A CA 2.041 54.143 52.037 0.108 0.000 0.624 47 A CB -1.234 17.776 19.000 0.016 0.000 0.822 47 A HN 0.406 nan 8.150 nan 0.000 0.444 48 P HA -0.081 nan 4.420 nan 0.000 0.222 48 P C 1.466 178.841 177.300 0.126 0.000 1.147 48 P CA 1.380 64.550 63.100 0.116 0.000 0.790 48 P CB -0.151 31.668 31.700 0.198 0.000 0.780 49 V N -0.989 119.002 119.914 0.130 0.000 2.283 49 V HA -0.200 3.920 4.120 -0.000 0.000 0.239 49 V C 2.539 178.704 176.094 0.119 0.000 1.035 49 V CA 1.283 63.644 62.300 0.100 0.000 1.018 49 V CB -1.647 30.215 31.823 0.064 0.000 0.658 49 V HN -0.054 nan 8.190 nan 0.000 0.459 50 Y N -0.042 120.272 120.300 0.023 0.000 2.132 50 Y HA -0.373 4.177 4.550 0.000 0.000 0.280 50 Y C 2.414 178.320 175.900 0.010 0.000 1.193 50 Y CA 1.979 60.086 58.100 0.013 0.000 1.157 50 Y CB -0.068 38.397 38.460 0.009 0.000 0.966 50 Y HN 0.205 nan 8.280 nan 0.000 0.511 51 L N -0.014 121.346 121.223 0.228 0.000 1.937 51 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 51 L C 2.612 179.550 176.870 0.114 0.000 1.077 51 L CA 2.149 57.066 54.840 0.128 0.000 0.758 51 L CB -1.645 40.451 42.059 0.061 0.000 0.888 51 L HN 0.241 nan 8.230 nan 0.000 0.433 52 A N -0.328 122.567 122.820 0.126 0.000 1.909 52 A HA -0.353 3.967 4.320 -0.000 0.000 0.221 52 A C 2.440 180.030 177.584 0.010 0.000 1.223 52 A CA 3.257 55.390 52.037 0.160 0.000 0.658 52 A CB -1.581 17.532 19.000 0.188 0.000 0.831 52 A HN 0.717 nan 8.150 nan 0.000 0.462 53 A N -0.955 121.868 122.820 0.005 0.000 1.859 53 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 53 A C 2.289 179.846 177.584 -0.045 0.000 1.209 53 A CA 2.613 54.619 52.037 -0.050 0.000 0.639 53 A CB -1.356 17.615 19.000 -0.047 0.000 0.835 53 A HN 0.673 nan 8.150 nan 0.000 0.450 54 V N 0.317 120.255 119.914 0.041 0.000 2.255 54 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 54 V C 2.620 178.687 176.094 -0.046 0.000 1.051 54 V CA 2.157 64.502 62.300 0.075 0.000 1.018 54 V CB -0.963 30.926 31.823 0.111 0.000 0.641 54 V HN 0.582 nan 8.190 nan 0.000 0.445 55 L N -0.190 121.001 121.223 -0.054 0.000 2.012 55 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 55 L C 2.636 179.314 176.870 -0.319 0.000 1.073 55 L CA 2.209 57.014 54.840 -0.059 0.000 0.748 55 L CB -0.846 41.299 42.059 0.142 0.000 0.891 55 L HN 0.486 nan 8.230 nan 0.000 0.431 56 E N 0.309 120.022 120.200 -0.811 0.000 2.013 56 E HA -0.325 4.025 4.350 -0.000 0.000 0.202 56 E C 2.285 178.593 176.600 -0.486 0.000 1.018 56 E CA 2.199 57.751 56.400 -1.414 0.000 0.834 56 E CB -0.420 28.597 29.700 -1.137 0.000 0.770 56 E HN 0.420 nan 8.360 nan 0.000 0.459 57 Y N 1.571 121.666 120.300 -0.342 0.000 2.062 57 Y HA -0.286 4.264 4.550 -0.000 0.000 0.276 57 Y C 2.221 178.047 175.900 -0.122 0.000 1.189 57 Y CA 2.018 60.010 58.100 -0.179 0.000 1.130 57 Y CB -1.013 37.373 38.460 -0.123 0.000 0.959 57 Y HN 0.128 nan 8.280 nan 0.000 0.499 58 L N -0.215 120.707 121.223 -0.501 0.000 1.990 58 L HA -0.330 4.010 4.340 -0.000 0.000 0.213 58 L C 2.436 179.170 176.870 -0.228 0.000 1.072 58 L CA 2.502 57.033 54.840 -0.514 0.000 0.755 58 L CB -0.992 40.868 42.059 -0.332 0.000 0.889 58 L HN 0.338 nan 8.230 nan 0.000 0.432 59 T N -0.609 113.878 114.554 -0.112 0.000 2.720 59 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 59 T C 1.922 176.630 174.700 0.013 0.000 1.037 59 T CA 1.252 63.360 62.100 0.012 0.000 1.144 59 T CB -0.488 68.486 68.868 0.175 0.000 0.864 59 T HN 0.474 nan 8.240 nan 0.000 0.444 60 A N 1.768 124.590 122.820 0.003 0.000 1.858 60 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 60 A C 2.268 179.880 177.584 0.047 0.000 1.190 60 A CA 2.037 54.101 52.037 0.046 0.000 0.617 60 A CB -0.877 18.166 19.000 0.071 0.000 0.827 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 E N 0.382 120.605 120.200 0.038 0.000 2.136 61 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 61 E C 1.597 178.206 176.600 0.015 0.000 1.019 61 E CA 2.024 58.451 56.400 0.046 0.000 0.819 61 E CB -0.514 29.150 29.700 -0.060 0.000 0.739 61 E HN 0.700 nan 8.360 nan 0.000 0.458 62 I N -0.340 120.224 120.570 -0.011 0.000 2.133 62 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 62 I C 2.446 178.577 176.117 0.024 0.000 1.074 62 I CA 0.952 62.254 61.300 0.004 0.000 1.342 62 I CB -0.559 37.442 38.000 0.001 0.000 1.053 62 I HN 0.057 nan 8.210 nan 0.000 0.404 63 L N 0.600 121.842 121.223 0.031 0.000 2.034 63 L HA -0.307 4.033 4.340 -0.000 0.000 0.217 63 L C 2.636 179.527 176.870 0.036 0.000 1.077 63 L CA 1.776 56.640 54.840 0.040 0.000 0.769 63 L CB -0.739 41.349 42.059 0.049 0.000 0.890 63 L HN 0.331 nan 8.230 nan 0.000 0.435 64 E N 0.773 120.995 120.200 0.037 0.000 2.019 64 E HA -0.272 4.078 4.350 -0.000 0.000 0.208 64 E C 2.058 178.673 176.600 0.026 0.000 1.030 64 E CA 1.921 58.341 56.400 0.033 0.000 0.856 64 E CB -0.498 29.227 29.700 0.041 0.000 0.781 64 E HN 0.348 nan 8.360 nan 0.000 0.471 65 L N -0.136 121.103 121.223 0.027 0.000 2.353 65 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 65 L C 2.308 179.192 176.870 0.024 0.000 1.133 65 L CA 0.933 55.787 54.840 0.022 0.000 0.798 65 L CB -0.350 41.722 42.059 0.022 0.000 0.922 65 L HN 0.318 nan 8.230 nan 0.000 0.445 66 A N -0.221 122.618 122.820 0.031 0.000 1.874 66 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 66 A C 2.400 180.001 177.584 0.028 0.000 1.189 66 A CA 1.243 53.307 52.037 0.045 0.000 0.615 66 A CB -1.086 17.948 19.000 0.058 0.000 0.830 66 A HN 0.382 nan 8.150 nan 0.000 0.443 67 G N 0.167 108.980 108.800 0.022 0.000 2.432 67 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 67 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 67 G C 1.264 176.158 174.900 -0.010 0.000 1.135 67 G CA 1.112 46.216 45.100 0.006 0.000 0.767 67 G HN 0.523 nan 8.290 nan 0.000 0.550 68 N N 1.342 120.040 118.700 -0.003 0.000 2.244 68 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 68 N C 2.217 177.712 175.510 -0.024 0.000 1.016 68 N CA 1.142 54.186 53.050 -0.009 0.000 0.866 68 N CB -0.421 38.066 38.487 0.001 0.000 0.980 68 N HN 0.314 nan 8.380 nan 0.000 0.430 69 A N 0.164 122.969 122.820 -0.025 0.000 2.206 69 A HA 0.323 4.643 4.320 -0.000 0.000 0.211 69 A C 2.161 179.666 177.584 -0.133 0.000 1.158 69 A CA 1.064 53.073 52.037 -0.046 0.000 0.761 69 A CB -0.379 18.619 19.000 -0.003 0.000 0.801 69 A HN 0.277 nan 8.150 nan 0.000 0.473 70 A N 0.282 123.017 122.820 -0.141 0.000 1.854 70 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 70 A C 2.241 179.731 177.584 -0.155 0.000 1.192 70 A CA 1.423 53.331 52.037 -0.214 0.000 0.611 70 A CB -0.515 18.409 19.000 -0.127 0.000 0.832 70 A HN 0.469 nan 8.150 nan 0.000 0.442 71 R N -0.147 120.301 120.500 -0.088 0.000 2.096 71 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 71 R C 1.283 177.550 176.300 -0.056 0.000 1.127 71 R CA 1.886 57.951 56.100 -0.059 0.000 0.968 71 R CB -0.507 29.771 30.300 -0.037 0.000 0.861 71 R HN 0.497 nan 8.270 nan 0.000 0.440 72 D N 0.672 121.036 120.400 -0.059 0.000 2.104 72 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 72 D C 0.372 176.646 176.300 -0.042 0.000 0.994 72 D CA 1.225 55.200 54.000 -0.042 0.000 0.830 72 D CB -0.354 40.425 40.800 -0.035 0.000 0.959 72 D HN 0.182 nan 8.370 nan 0.000 0.452 73 N N 1.127 119.787 118.700 -0.067 0.000 2.839 73 N HA 0.038 4.778 4.740 -0.000 0.000 0.314 73 N C -0.497 174.981 175.510 -0.052 0.000 1.449 73 N CA -0.167 52.854 53.050 -0.048 0.000 1.050 73 N CB 0.365 38.832 38.487 -0.033 0.000 1.364 73 N HN -0.060 nan 8.380 nan 0.000 0.512 74 K N 0.416 120.789 120.400 -0.044 0.000 3.333 74 K HA -0.236 4.084 4.320 -0.000 0.000 0.267 74 K C -0.437 176.144 176.600 -0.032 0.000 0.863 74 K CA 1.079 57.347 56.287 -0.032 0.000 0.646 74 K CB -0.914 31.577 32.500 -0.016 0.000 1.499 74 K HN 0.443 nan 8.250 nan 0.000 0.461 75 K N -0.927 119.437 120.400 -0.060 0.000 2.477 75 K HA 0.211 4.531 4.320 -0.000 0.000 0.255 75 K C 1.295 177.860 176.600 -0.058 0.000 0.952 75 K CA -0.147 56.114 56.287 -0.043 0.000 0.826 75 K CB 1.825 34.316 32.500 -0.014 0.000 1.331 75 K HN 0.146 nan 8.250 nan 0.000 0.437 76 T N -1.696 112.848 114.554 -0.016 0.000 3.004 76 T HA 0.052 4.402 4.350 -0.000 0.000 0.243 76 T C 0.861 175.568 174.700 0.011 0.000 1.020 76 T CA 0.185 62.279 62.100 -0.009 0.000 1.145 76 T CB 0.171 69.040 68.868 0.003 0.000 0.876 76 T HN 0.469 nan 8.240 nan 0.000 0.449 77 R N 1.065 121.591 120.500 0.043 0.000 2.340 77 R HA 0.469 4.809 4.340 -0.000 0.000 0.300 77 R C -0.632 175.761 176.300 0.155 0.000 1.069 77 R CA -0.578 55.566 56.100 0.074 0.000 0.984 77 R CB 0.182 30.521 30.300 0.065 0.000 1.003 77 R HN 0.412 nan 8.270 nan 0.000 0.459 78 I N 6.957 127.623 120.570 0.159 0.000 2.517 78 I HA 0.082 4.252 4.170 -0.000 0.000 0.285 78 I C 0.695 176.919 176.117 0.178 0.000 1.106 78 I CA 0.163 61.637 61.300 0.290 0.000 1.402 78 I CB 0.332 38.426 38.000 0.157 0.000 1.399 78 I HN 0.535 nan 8.210 nan 0.000 0.535 79 I N 4.669 125.257 120.570 0.030 0.000 2.750 79 I HA 0.492 4.662 4.170 -0.000 0.000 0.308 79 I C -2.070 173.847 176.117 -0.334 0.000 1.016 79 I CA -2.358 58.767 61.300 -0.290 0.000 1.098 79 I CB 1.532 39.293 38.000 -0.398 0.000 1.279 79 I HN 0.241 nan 8.210 nan 0.000 0.454 80 P HA -0.270 nan 4.420 nan 0.000 0.219 80 P C 1.448 178.662 177.300 -0.143 0.000 1.158 80 P CA 1.771 64.798 63.100 -0.122 0.000 0.895 80 P CB -0.098 31.548 31.700 -0.090 0.000 0.792 81 R N -0.554 119.808 120.500 -0.229 0.000 2.154 81 R HA -0.204 4.136 4.340 -0.000 0.000 0.248 81 R C 2.117 178.389 176.300 -0.047 0.000 1.155 81 R CA 1.927 57.936 56.100 -0.151 0.000 0.979 81 R CB -1.502 28.701 30.300 -0.161 0.000 0.869 81 R HN 0.446 nan 8.270 nan 0.000 0.452 82 H N -1.309 117.763 119.070 0.005 0.000 2.436 82 H HA 0.062 4.618 4.556 -0.000 0.000 0.294 82 H C 1.935 177.266 175.328 0.006 0.000 1.048 82 H CA 0.905 56.956 56.048 0.005 0.000 1.353 82 H CB 0.089 29.855 29.762 0.006 0.000 1.414 82 H HN 0.110 nan 8.280 nan 0.000 0.536 83 L N 0.635 121.905 121.223 0.077 0.000 2.109 83 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 83 L C 2.605 179.492 176.870 0.028 0.000 1.086 83 L CA 0.994 55.861 54.840 0.044 0.000 0.760 83 L CB -0.037 42.034 42.059 0.019 0.000 0.910 83 L HN 0.261 nan 8.230 nan 0.000 0.437 84 Q N 0.187 119.996 119.800 0.015 0.000 2.046 84 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 84 Q C 2.109 178.123 176.000 0.023 0.000 0.975 84 Q CA 1.721 57.531 55.803 0.011 0.000 0.836 84 Q CB -0.275 28.463 28.738 -0.001 0.000 0.896 84 Q HN 0.432 nan 8.270 nan 0.000 0.428 85 L N 0.024 121.270 121.223 0.039 0.000 2.083 85 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 85 L C 2.395 179.287 176.870 0.038 0.000 1.083 85 L CA 1.030 55.896 54.840 0.043 0.000 0.752 85 L CB -0.648 41.450 42.059 0.066 0.000 0.899 85 L HN 0.367 nan 8.230 nan 0.000 0.433 86 A N -0.472 122.375 122.820 0.045 0.000 1.865 86 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 86 A C 2.319 179.916 177.584 0.021 0.000 1.191 86 A CA 2.110 54.168 52.037 0.034 0.000 0.623 86 A CB -0.899 18.125 19.000 0.040 0.000 0.826 86 A HN 0.171 nan 8.150 nan 0.000 0.444 87 V N 0.098 120.022 119.914 0.018 0.000 2.229 87 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 87 V C 2.735 178.834 176.094 0.008 0.000 1.042 87 V CA 2.056 64.361 62.300 0.009 0.000 1.000 87 V CB -0.781 31.046 31.823 0.006 0.000 0.637 87 V HN 0.453 nan 8.190 nan 0.000 0.446 88 R N 0.452 120.958 120.500 0.010 0.000 2.115 88 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 88 R C 1.909 178.215 176.300 0.009 0.000 1.111 88 R CA 0.821 56.926 56.100 0.008 0.000 0.976 88 R CB -1.163 29.142 30.300 0.008 0.000 0.870 88 R HN 0.525 nan 8.270 nan 0.000 0.445 89 N N 1.323 120.030 118.700 0.012 0.000 2.512 89 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 89 N C 0.042 175.558 175.510 0.010 0.000 1.073 89 N CA 0.438 53.495 53.050 0.012 0.000 0.911 89 N CB -0.004 38.491 38.487 0.014 0.000 0.964 89 N HN 0.300 nan 8.380 nan 0.000 0.447 90 D N -0.086 120.320 120.400 0.010 0.000 2.312 90 D HA 0.055 4.695 4.640 -0.000 0.000 0.248 90 D C 1.049 177.354 176.300 0.007 0.000 1.086 90 D CA -0.328 53.677 54.000 0.009 0.000 0.948 90 D CB 1.676 42.481 40.800 0.009 0.000 1.162 90 D HN -0.046 nan 8.370 nan 0.000 0.446 91 E N 0.564 120.768 120.200 0.008 0.000 2.021 91 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 91 E C 1.282 177.885 176.600 0.005 0.000 0.971 91 E CA 0.400 56.804 56.400 0.006 0.000 0.825 91 E CB 0.090 29.795 29.700 0.008 0.000 0.788 91 E HN 0.569 nan 8.360 nan 0.000 0.460 92 E N 0.205 120.409 120.200 0.006 0.000 2.333 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 92 E C 1.975 178.573 176.600 -0.003 0.000 1.010 92 E CA 0.572 56.974 56.400 0.004 0.000 0.841 92 E CB 0.091 29.796 29.700 0.010 0.000 0.757 92 E HN 0.357 nan 8.360 nan 0.000 0.508 93 L N 0.005 121.225 121.223 -0.005 0.000 2.286 93 L HA -0.026 4.314 4.340 -0.000 0.000 0.203 93 L C 2.267 179.133 176.870 -0.006 0.000 1.068 93 L CA 0.190 55.023 54.840 -0.011 0.000 0.811 93 L CB -0.259 41.793 42.059 -0.012 0.000 0.989 93 L HN 0.077 nan 8.230 nan 0.000 0.467 94 N N 1.297 119.996 118.700 -0.002 0.000 2.060 94 N HA -0.303 4.437 4.740 -0.000 0.000 0.195 94 N C 1.747 177.256 175.510 -0.001 0.000 1.028 94 N CA 1.913 54.963 53.050 -0.000 0.000 0.861 94 N CB -0.056 38.433 38.487 0.002 0.000 1.029 94 N HN 0.174 nan 8.380 nan 0.000 0.428 95 K N -0.280 120.119 120.400 -0.001 0.000 2.026 95 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 95 K C 2.072 178.670 176.600 -0.004 0.000 1.048 95 K CA 1.125 57.411 56.287 -0.001 0.000 0.929 95 K CB -0.386 32.114 32.500 -0.000 0.000 0.713 95 K HN 0.234 nan 8.250 nan 0.000 0.439 96 L N 1.137 122.356 121.223 -0.007 0.000 2.187 96 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 96 L C 1.087 177.951 176.870 -0.009 0.000 1.100 96 L CA 1.493 56.327 54.840 -0.011 0.000 0.765 96 L CB 0.093 42.140 42.059 -0.019 0.000 0.904 96 L HN 0.204 nan 8.230 nan 0.000 0.437 97 L N -1.375 119.843 121.223 -0.007 0.000 3.218 97 L HA 0.335 4.675 4.340 -0.000 0.000 0.279 97 L C 1.696 178.564 176.870 -0.003 0.000 1.287 97 L CA 0.203 55.040 54.840 -0.005 0.000 1.024 97 L CB -0.146 41.910 42.059 -0.005 0.000 1.409 97 L HN 0.120 nan 8.230 nan 0.000 0.580 98 G N 0.256 109.055 108.800 -0.002 0.000 2.559 98 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.216 98 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.216 98 G C 1.249 176.149 174.900 -0.000 0.000 1.126 98 G CA 0.241 45.341 45.100 -0.001 0.000 0.778 98 G HN 0.174 nan 8.290 nan 0.000 0.543 99 R N -0.241 120.259 120.500 -0.001 0.000 2.662 99 R HA 0.393 4.733 4.340 -0.000 0.000 0.396 99 R C -0.894 175.406 176.300 -0.000 0.000 1.096 99 R CA -0.199 55.900 56.100 -0.000 0.000 1.081 99 R CB 0.493 30.793 30.300 0.000 0.000 1.382 99 R HN 0.166 nan 8.270 nan 0.000 0.580 100 V N 0.274 120.187 119.914 -0.001 0.000 2.789 100 V HA 0.467 4.587 4.120 -0.000 0.000 0.311 100 V C -0.304 175.790 176.094 -0.001 0.000 1.073 100 V CA -0.538 61.762 62.300 -0.001 0.000 0.921 100 V CB 2.780 34.602 31.823 -0.001 0.000 1.009 100 V HN 0.060 nan 8.190 nan 0.000 0.426 101 T N 5.258 119.811 114.554 -0.002 0.000 2.786 101 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 101 T C -0.331 174.367 174.700 -0.004 0.000 0.992 101 T CA -0.131 61.967 62.100 -0.003 0.000 0.954 101 T CB 0.827 69.693 68.868 -0.003 0.000 0.934 101 T HN 0.376 nan 8.240 nan 0.000 0.440 102 I N 2.948 123.514 120.570 -0.005 0.000 2.371 102 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 102 I C 0.945 177.056 176.117 -0.011 0.000 1.028 102 I CA -0.705 60.590 61.300 -0.007 0.000 1.345 102 I CB 0.956 38.951 38.000 -0.008 0.000 1.407 102 I HN 0.636 nan 8.210 nan 0.000 0.501 103 A N 6.214 129.027 122.820 -0.012 0.000 2.522 103 A HA 0.130 4.450 4.320 -0.000 0.000 0.256 103 A C 0.855 178.426 177.584 -0.020 0.000 1.086 103 A CA 0.141 52.170 52.037 -0.014 0.000 0.763 103 A CB 0.231 19.224 19.000 -0.012 0.000 1.024 103 A HN 0.894 nan 8.150 nan 0.000 0.502 104 Q N 0.576 120.364 119.800 -0.020 0.000 2.385 104 Q HA -0.205 4.135 4.340 -0.000 0.000 0.215 104 Q C 1.287 177.267 176.000 -0.032 0.000 0.671 104 Q CA 1.388 57.175 55.803 -0.027 0.000 1.335 104 Q CB -1.903 26.815 28.738 -0.033 0.000 1.425 104 Q HN 1.290 nan 8.270 nan 0.000 0.781 105 G N 0.184 108.969 108.800 -0.026 0.000 2.432 105 G HA2 0.147 4.107 3.960 -0.000 0.000 0.219 105 G HA3 0.147 4.107 3.960 -0.000 0.000 0.219 105 G C 0.910 175.798 174.900 -0.020 0.000 1.135 105 G CA 1.274 46.358 45.100 -0.026 0.000 0.767 105 G HN 1.029 nan 8.290 nan 0.000 0.550 106 G N -1.461 107.330 108.800 -0.014 0.000 2.750 106 G HA2 0.131 4.091 3.960 -0.000 0.000 0.228 106 G HA3 0.131 4.091 3.960 -0.000 0.000 0.228 106 G C -0.196 174.702 174.900 -0.003 0.000 1.367 106 G CA 0.292 45.387 45.100 -0.008 0.000 0.871 106 G HN 1.519 nan 8.290 nan 0.000 0.560 107 V N -2.378 117.536 119.914 0.001 0.000 2.823 107 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 107 V C 0.865 176.963 176.094 0.007 0.000 1.072 107 V CA -1.356 60.946 62.300 0.004 0.000 0.937 107 V CB 1.708 33.533 31.823 0.003 0.000 1.013 107 V HN 0.969 nan 8.190 nan 0.000 0.430 108 L N 2.613 123.841 121.223 0.009 0.000 2.456 108 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 108 L C -1.947 174.929 176.870 0.010 0.000 1.189 108 L CA -1.258 53.589 54.840 0.011 0.000 0.846 108 L CB 0.133 42.198 42.059 0.011 0.000 1.111 108 L HN 0.482 nan 8.230 nan 0.000 0.475 109 P HA -0.015 nan 4.420 nan 0.000 0.254 109 P C -0.754 176.550 177.300 0.007 0.000 1.186 109 P CA 0.478 63.584 63.100 0.009 0.000 0.868 109 P CB -0.007 31.699 31.700 0.010 0.000 0.856 110 N N 3.959 122.663 118.700 0.006 0.000 2.533 110 N HA 0.257 4.997 4.740 -0.000 0.000 0.289 110 N C -1.367 174.145 175.510 0.004 0.000 1.103 110 N CA -0.456 52.597 53.050 0.005 0.000 0.877 110 N CB 1.099 39.589 38.487 0.005 0.000 1.419 110 N HN 0.101 nan 8.380 nan 0.000 0.517 111 I N 2.372 122.945 120.570 0.004 0.000 2.378 111 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 111 I C 0.435 176.553 176.117 0.003 0.000 0.992 111 I CA -0.824 60.478 61.300 0.003 0.000 1.154 111 I CB 1.884 39.886 38.000 0.003 0.000 1.315 111 I HN 0.336 nan 8.210 nan 0.000 0.448 112 Q N 3.022 122.824 119.800 0.003 0.000 2.492 112 Q HA 0.070 4.410 4.340 -0.000 0.000 0.238 112 Q C 1.349 177.350 176.000 0.002 0.000 1.045 112 Q CA 0.144 55.948 55.803 0.002 0.000 0.934 112 Q CB 0.834 29.573 28.738 0.002 0.000 1.276 112 Q HN 0.874 nan 8.270 nan 0.000 0.521 113 S N -0.366 115.336 115.700 0.002 0.000 2.345 113 S HA -0.128 4.342 4.470 -0.000 0.000 0.220 113 S C 1.744 176.345 174.600 0.002 0.000 1.031 113 S CA 1.201 59.402 58.200 0.002 0.000 0.996 113 S CB -0.586 62.616 63.200 0.002 0.000 0.882 113 S HN 0.419 nan 8.310 nan 0.000 0.445 114 V N 1.864 121.780 119.914 0.002 0.000 2.913 114 V HA 0.074 4.194 4.120 -0.000 0.000 0.260 114 V C 1.982 178.077 176.094 0.002 0.000 1.098 114 V CA 1.147 63.448 62.300 0.002 0.000 1.121 114 V CB -0.755 31.069 31.823 0.001 0.000 0.714 114 V HN 0.574 nan 8.190 nan 0.000 0.487 115 L N -0.733 120.491 121.223 0.002 0.000 2.313 115 L HA 0.083 4.423 4.340 -0.000 0.000 0.214 115 L C 1.096 177.967 176.870 0.002 0.000 1.119 115 L CA 0.305 55.146 54.840 0.002 0.000 0.809 115 L CB -0.470 41.590 42.059 0.002 0.000 0.933 115 L HN 0.194 nan 8.230 nan 0.000 0.449 116 L N 0.544 121.768 121.223 0.002 0.000 2.483 116 L HA 0.108 4.448 4.340 -0.000 0.000 0.275 116 L C -1.733 175.138 176.870 0.002 0.000 1.220 116 L CA -1.717 53.124 54.840 0.002 0.000 0.833 116 L CB -0.258 41.802 42.059 0.002 0.000 1.102 116 L HN -0.159 nan 8.230 nan 0.000 0.490 117 P HA -0.052 nan 4.420 nan 0.000 0.269 117 P C -0.934 176.367 177.300 0.001 0.000 1.211 117 P CA -0.270 62.831 63.100 0.001 0.000 0.781 117 P CB 0.197 31.898 31.700 0.002 0.000 0.877 118 K N 0.357 120.757 120.400 0.001 0.000 4.007 118 K HA -0.340 3.980 4.320 -0.000 0.000 0.279 118 K C 0.207 176.808 176.600 0.001 0.000 0.919 118 K CA 1.246 57.533 56.287 0.001 0.000 0.800 118 K CB -1.779 30.721 32.500 0.001 0.000 1.572 118 K HN 0.590 nan 8.250 nan 0.000 0.443 119 K N -0.848 119.552 120.400 0.001 0.000 1.957 119 K HA -0.267 4.053 4.320 -0.000 0.000 0.155 119 K C -0.900 175.701 176.600 0.001 0.000 1.342 119 K CA 2.312 58.600 56.287 0.001 0.000 0.382 119 K CB -1.336 31.164 32.500 0.001 0.000 0.664 119 K HN 0.754 nan 8.250 nan 0.000 0.799 120 T N 0.993 115.548 114.554 0.001 0.000 2.985 120 T HA 0.349 4.699 4.350 -0.000 0.000 0.315 120 T C -1.186 173.515 174.700 0.001 0.000 1.001 120 T CA -0.781 61.319 62.100 0.001 0.000 1.016 120 T CB 1.474 70.342 68.868 0.001 0.000 0.993 120 T HN 0.392 nan 8.240 nan 0.000 0.454 121 E N 0.000 120.201 120.200 0.001 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.401 56.400 0.001 0.000 0.976 121 E CB 0.000 29.701 29.700 0.001 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440