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 1kx4_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.591 177.584 0.011 0.000 1.274 14 A CA 0.000 52.043 52.037 0.010 0.000 0.836 14 A CB 0.000 19.007 19.000 0.012 0.000 0.831 15 K N 0.685 121.091 120.400 0.011 0.000 2.019 15 K HA 0.078 4.398 4.320 0.000 0.000 0.209 15 K C 1.352 177.961 176.600 0.014 0.000 1.032 15 K CA 1.900 58.193 56.287 0.011 0.000 0.947 15 K CB -0.907 31.598 32.500 0.008 0.000 0.757 15 K HN 1.069 nan 8.250 nan 0.000 0.444 16 T N 0.500 115.063 114.554 0.015 0.000 2.940 16 T HA 0.093 4.443 4.350 0.000 0.000 0.309 16 T C 1.180 175.896 174.700 0.027 0.000 1.056 16 T CA -0.108 62.005 62.100 0.021 0.000 1.137 16 T CB 0.912 69.793 68.868 0.020 0.000 0.976 16 T HN 0.117 nan 8.240 nan 0.000 0.547 17 R N 1.759 122.281 120.500 0.035 0.000 2.120 17 R HA -0.065 4.275 4.340 0.000 0.000 0.234 17 R C 2.824 179.151 176.300 0.045 0.000 1.123 17 R CA 1.373 57.499 56.100 0.044 0.000 0.975 17 R CB -0.433 29.904 30.300 0.061 0.000 0.866 17 R HN 0.699 nan 8.270 nan 0.000 0.446 18 S N 0.334 116.062 115.700 0.048 0.000 2.356 18 S HA -0.170 4.300 4.470 0.000 0.000 0.223 18 S C 1.949 176.572 174.600 0.039 0.000 1.032 18 S CA 1.499 59.730 58.200 0.052 0.000 1.005 18 S CB -0.264 62.971 63.200 0.059 0.000 0.867 18 S HN 0.350 nan 8.310 nan 0.000 0.449 19 S N 1.549 117.268 115.700 0.032 0.000 2.372 19 S HA -0.201 4.269 4.470 0.000 0.000 0.227 19 S C 1.970 176.583 174.600 0.021 0.000 1.044 19 S CA 1.322 59.536 58.200 0.024 0.000 1.050 19 S CB -0.263 62.949 63.200 0.019 0.000 0.901 19 S HN 0.442 nan 8.310 nan 0.000 0.447 20 R N 0.440 120.953 120.500 0.022 0.000 2.096 20 R HA 0.015 4.355 4.340 0.000 0.000 0.235 20 R C 2.474 178.784 176.300 0.016 0.000 1.127 20 R CA 1.306 57.417 56.100 0.018 0.000 0.968 20 R CB -0.485 29.828 30.300 0.022 0.000 0.861 20 R HN 0.515 nan 8.270 nan 0.000 0.440 21 A N 0.134 122.966 122.820 0.020 0.000 2.208 21 A HA 0.184 4.504 4.320 0.000 0.000 0.209 21 A C 1.251 178.838 177.584 0.005 0.000 1.161 21 A CA 0.711 52.755 52.037 0.011 0.000 0.782 21 A CB -0.038 18.974 19.000 0.018 0.000 0.816 21 A HN 0.436 nan 8.150 nan 0.000 0.477 22 G N -0.748 108.060 108.800 0.013 0.000 2.256 22 G HA2 -0.184 3.776 3.960 0.000 0.000 0.272 22 G HA3 -0.184 3.776 3.960 0.000 0.000 0.272 22 G C -0.227 174.684 174.900 0.020 0.000 1.076 22 G CA 0.478 45.585 45.100 0.012 0.000 0.882 22 G HN 0.492 nan 8.290 nan 0.000 0.497 23 L N -1.067 120.178 121.223 0.037 0.000 2.354 23 L HA 0.500 4.840 4.340 0.000 0.000 0.269 23 L C 1.146 178.072 176.870 0.094 0.000 1.005 23 L CA -1.319 53.559 54.840 0.063 0.000 0.819 23 L CB 1.656 43.758 42.059 0.071 0.000 1.311 23 L HN -0.009 nan 8.230 nan 0.000 0.423 24 Q N 0.842 120.728 119.800 0.143 0.000 2.165 24 Q HA 0.165 4.505 4.340 0.000 0.000 0.197 24 Q C 0.063 176.186 176.000 0.206 0.000 0.952 24 Q CA 0.853 56.753 55.803 0.161 0.000 0.848 24 Q CB 0.110 28.966 28.738 0.196 0.000 0.931 24 Q HN 0.348 nan 8.270 nan 0.000 0.470 25 F N 3.298 123.258 119.950 0.016 0.000 2.518 25 F HA 0.091 4.618 4.527 0.000 0.000 0.359 25 F C -1.582 174.231 175.800 0.022 0.000 1.118 25 F CA -2.246 55.766 58.000 0.019 0.000 1.287 25 F CB 0.159 39.172 39.000 0.023 0.000 1.132 25 F HN -0.047 nan 8.300 nan 0.000 0.587 26 P HA 0.033 nan 4.420 nan 0.000 0.271 26 P C 0.657 178.015 177.300 0.096 0.000 1.380 26 P CA 0.226 63.356 63.100 0.051 0.000 0.992 26 P CB 0.616 32.306 31.700 -0.017 0.000 1.230 27 V N 4.175 124.150 119.914 0.102 0.000 2.392 27 V HA -0.200 3.920 4.120 0.000 0.000 0.249 27 V C 2.760 178.927 176.094 0.122 0.000 1.059 27 V CA 2.687 65.054 62.300 0.111 0.000 1.051 27 V CB -1.514 30.367 31.823 0.097 0.000 0.658 27 V HN 0.559 nan 8.190 nan 0.000 0.455 28 G N -0.425 108.430 108.800 0.092 0.000 2.418 28 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 28 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 28 G C 1.733 176.683 174.900 0.083 0.000 1.158 28 G CA 0.945 46.093 45.100 0.080 0.000 0.771 28 G HN 0.455 nan 8.290 nan 0.000 0.545 29 R N -0.186 120.355 120.500 0.068 0.000 2.092 29 R HA 0.020 4.360 4.340 0.000 0.000 0.231 29 R C 2.553 178.909 176.300 0.094 0.000 1.119 29 R CA 1.121 57.258 56.100 0.062 0.000 0.970 29 R CB -0.246 30.074 30.300 0.033 0.000 0.864 29 R HN 0.251 nan 8.270 nan 0.000 0.440 30 V N 0.488 120.470 119.914 0.113 0.000 2.427 30 V HA -0.220 3.900 4.120 0.000 0.000 0.248 30 V C 2.348 178.527 176.094 0.140 0.000 1.051 30 V CA 1.878 64.247 62.300 0.115 0.000 1.048 30 V CB -0.736 31.155 31.823 0.112 0.000 0.666 30 V HN 0.471 nan 8.190 nan 0.000 0.456 31 H N 0.936 120.035 119.070 0.049 0.000 2.357 31 H HA -0.116 4.440 4.556 0.000 0.000 0.301 31 H C 2.460 177.819 175.328 0.051 0.000 1.082 31 H CA 2.177 58.252 56.048 0.045 0.000 1.342 31 H CB -0.058 29.728 29.762 0.040 0.000 1.389 31 H HN 0.334 nan 8.280 nan 0.000 0.511 32 R N 0.167 120.795 120.500 0.213 0.000 2.075 32 R HA -0.052 4.288 4.340 0.000 0.000 0.232 32 R C 2.522 178.904 176.300 0.137 0.000 1.126 32 R CA 1.050 57.223 56.100 0.121 0.000 0.963 32 R CB -0.219 30.115 30.300 0.056 0.000 0.858 32 R HN 0.307 nan 8.270 nan 0.000 0.435 33 L N 0.775 122.080 121.223 0.135 0.000 2.083 33 L HA -0.164 4.176 4.340 0.000 0.000 0.209 33 L C 2.434 179.433 176.870 0.214 0.000 1.083 33 L CA 0.988 55.914 54.840 0.144 0.000 0.752 33 L CB -0.261 41.870 42.059 0.120 0.000 0.899 33 L HN 0.283 nan 8.230 nan 0.000 0.433 34 L N -0.795 120.541 121.223 0.189 0.000 2.093 34 L HA -0.176 4.164 4.340 0.000 0.000 0.208 34 L C 2.782 179.839 176.870 0.311 0.000 1.085 34 L CA 1.133 56.104 54.840 0.219 0.000 0.755 34 L CB -0.361 41.730 42.059 0.052 0.000 0.904 34 L HN 0.220 nan 8.230 nan 0.000 0.435 35 R N -0.190 120.450 120.500 0.233 0.000 2.090 35 R HA -0.058 4.283 4.340 0.000 0.000 0.228 35 R C 1.376 177.747 176.300 0.118 0.000 1.110 35 R CA 0.663 56.870 56.100 0.178 0.000 0.973 35 R CB -0.015 30.381 30.300 0.161 0.000 0.869 35 R HN 0.133 nan 8.270 nan 0.000 0.440 36 K N 0.114 120.581 120.400 0.112 0.000 2.469 36 K HA 0.115 4.435 4.320 0.000 0.000 0.201 36 K C 1.035 177.650 176.600 0.024 0.000 1.028 36 K CA 0.219 56.541 56.287 0.057 0.000 1.170 36 K CB 1.171 33.703 32.500 0.054 0.000 0.874 36 K HN 0.247 nan 8.250 nan 0.000 0.507 37 G N 0.773 109.584 108.800 0.019 0.000 3.228 37 G HA2 -0.050 3.910 3.960 0.000 0.000 0.245 37 G HA3 -0.050 3.910 3.960 0.000 0.000 0.245 37 G C 0.120 174.637 174.900 -0.639 0.000 1.051 37 G CA -0.386 44.561 45.100 -0.255 0.000 0.809 37 G HN 0.237 nan 8.290 nan 0.000 0.531 38 N N -0.332 118.196 118.700 -0.288 0.000 2.714 38 N HA -0.184 4.556 4.740 0.000 0.000 0.253 38 N C -0.001 175.328 175.510 -0.302 0.000 1.024 38 N CA 0.783 53.697 53.050 -0.227 0.000 0.726 38 N CB -1.255 37.116 38.487 -0.193 0.000 0.908 38 N HN 0.570 nan 8.380 nan 0.000 0.542 39 Y N -0.888 119.419 120.300 0.012 0.000 2.509 39 Y HA 0.433 4.983 4.550 0.000 0.000 0.270 39 Y C 1.426 177.327 175.900 0.002 0.000 1.103 39 Y CA 0.835 58.939 58.100 0.005 0.000 1.278 39 Y CB 0.725 39.187 38.460 0.003 0.000 1.087 39 Y HN 0.399 nan 8.280 nan 0.000 0.542 40 A N -0.515 122.389 122.820 0.139 0.000 2.586 40 A HA 0.334 4.654 4.320 0.000 0.000 0.291 40 A C 0.171 177.793 177.584 0.063 0.000 1.062 40 A CA -0.654 51.432 52.037 0.082 0.000 0.666 40 A CB 0.628 19.674 19.000 0.077 0.000 1.281 40 A HN 0.106 nan 8.150 nan 0.000 0.421 41 E N -0.057 120.168 120.200 0.042 0.000 2.152 41 E HA -0.070 4.280 4.350 0.000 0.000 0.192 41 E C 0.097 176.726 176.600 0.049 0.000 0.983 41 E CA 0.887 57.309 56.400 0.037 0.000 0.818 41 E CB 0.109 29.824 29.700 0.025 0.000 0.758 41 E HN 0.487 nan 8.360 nan 0.000 0.467 42 R N 0.130 120.660 120.500 0.050 0.000 2.750 42 R HA 0.498 4.838 4.340 0.000 0.000 0.281 42 R C -1.167 175.164 176.300 0.053 0.000 0.972 42 R CA -0.587 55.546 56.100 0.056 0.000 0.912 42 R CB 2.635 32.959 30.300 0.041 0.000 1.187 42 R HN -0.193 nan 8.270 nan 0.000 0.464 43 V N 1.788 121.743 119.914 0.068 0.000 2.407 43 V HA 0.416 4.536 4.120 0.000 0.000 0.291 43 V C 0.615 176.690 176.094 -0.033 0.000 1.018 43 V CA -0.865 61.437 62.300 0.002 0.000 0.842 43 V CB 1.630 33.445 31.823 -0.014 0.000 0.996 43 V HN 0.972 nan 8.190 nan 0.000 0.426 44 G N 2.947 111.712 108.800 -0.059 0.000 2.690 44 G HA2 0.353 4.313 3.960 0.000 0.000 0.239 44 G HA3 0.353 4.313 3.960 0.000 0.000 0.239 44 G C 1.138 175.994 174.900 -0.074 0.000 1.233 44 G CA 0.258 45.334 45.100 -0.041 0.000 0.847 44 G HN 1.048 nan 8.290 nan 0.000 0.588 45 A N 0.589 123.410 122.820 0.003 0.000 1.933 45 A HA 0.082 4.402 4.320 0.000 0.000 0.218 45 A C 2.467 180.051 177.584 0.000 0.000 1.175 45 A CA 2.168 54.226 52.037 0.035 0.000 0.628 45 A CB -0.548 18.488 19.000 0.061 0.000 0.814 45 A HN 1.081 nan 8.150 nan 0.000 0.444 46 G N -1.383 107.414 108.800 -0.006 0.000 2.777 46 G HA2 0.262 4.222 3.960 0.000 0.000 0.211 46 G HA3 0.262 4.222 3.960 0.000 0.000 0.211 46 G C 1.507 176.412 174.900 0.009 0.000 1.149 46 G CA 0.998 46.110 45.100 0.019 0.000 0.785 46 G HN 0.674 nan 8.290 nan 0.000 0.536 47 A N 2.248 125.027 122.820 -0.069 0.000 1.865 47 A HA -0.023 4.297 4.320 0.000 0.000 0.217 47 A C 0.894 178.442 177.584 -0.060 0.000 1.191 47 A CA 1.929 53.910 52.037 -0.093 0.000 0.623 47 A CB -1.073 17.833 19.000 -0.156 0.000 0.826 47 A HN 0.380 nan 8.150 nan 0.000 0.444 48 P HA -0.004 nan 4.420 nan 0.000 0.229 48 P C 1.427 178.754 177.300 0.045 0.000 1.160 48 P CA 0.944 64.025 63.100 -0.032 0.000 0.777 48 P CB -0.025 31.647 31.700 -0.047 0.000 0.814 49 V N -0.831 119.115 119.914 0.053 0.000 2.323 49 V HA -0.217 3.903 4.120 0.000 0.000 0.244 49 V C 2.556 178.697 176.094 0.077 0.000 1.041 49 V CA 1.487 63.825 62.300 0.064 0.000 1.025 49 V CB -1.437 30.417 31.823 0.053 0.000 0.656 49 V HN -0.019 nan 8.190 nan 0.000 0.451 50 Y N 0.016 120.298 120.300 -0.031 0.000 2.145 50 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 50 Y C 2.381 178.258 175.900 -0.039 0.000 1.145 50 Y CA 1.849 59.926 58.100 -0.039 0.000 1.148 50 Y CB -0.035 38.397 38.460 -0.047 0.000 0.981 50 Y HN 0.209 nan 8.280 nan 0.000 0.507 51 L N 0.377 121.730 121.223 0.216 0.000 2.083 51 L HA -0.125 4.215 4.340 0.000 0.000 0.209 51 L C 2.340 179.252 176.870 0.070 0.000 1.083 51 L CA 2.100 57.011 54.840 0.118 0.000 0.752 51 L CB -1.266 40.815 42.059 0.037 0.000 0.899 51 L HN 0.250 nan 8.230 nan 0.000 0.433 52 A N -0.825 122.040 122.820 0.074 0.000 1.969 52 A HA 0.014 4.334 4.320 0.000 0.000 0.218 52 A C 2.411 179.982 177.584 -0.022 0.000 1.169 52 A CA 1.442 53.531 52.037 0.087 0.000 0.635 52 A CB -0.904 18.182 19.000 0.144 0.000 0.810 52 A HN 0.534 nan 8.150 nan 0.000 0.445 53 A N -0.566 122.230 122.820 -0.039 0.000 1.929 53 A HA 0.075 4.395 4.320 0.000 0.000 0.216 53 A C 2.171 179.688 177.584 -0.111 0.000 1.176 53 A CA 1.603 53.578 52.037 -0.105 0.000 0.628 53 A CB -0.707 18.190 19.000 -0.171 0.000 0.816 53 A HN 0.340 nan 8.150 nan 0.000 0.444 54 V N 0.200 120.076 119.914 -0.063 0.000 2.379 54 V HA -0.208 3.912 4.120 0.000 0.000 0.245 54 V C 2.517 178.590 176.094 -0.035 0.000 1.044 54 V CA 1.744 64.052 62.300 0.014 0.000 1.036 54 V CB -0.750 31.127 31.823 0.090 0.000 0.664 54 V HN 0.553 nan 8.190 nan 0.000 0.453 55 L N -0.133 121.005 121.223 -0.141 0.000 2.093 55 L HA -0.179 4.161 4.340 0.000 0.000 0.208 55 L C 2.571 179.027 176.870 -0.691 0.000 1.085 55 L CA 1.830 56.501 54.840 -0.281 0.000 0.755 55 L CB -0.548 41.411 42.059 -0.167 0.000 0.904 55 L HN 0.423 nan 8.230 nan 0.000 0.435 56 E N -0.207 119.454 120.200 -0.898 0.000 2.072 56 E HA -0.277 4.073 4.350 0.000 0.000 0.191 56 E C 2.201 178.577 176.600 -0.373 0.000 0.985 56 E CA 1.226 57.023 56.400 -1.005 0.000 0.801 56 E CB -0.129 29.257 29.700 -0.524 0.000 0.750 56 E HN 0.450 nan 8.360 nan 0.000 0.452 57 Y N 1.202 121.319 120.300 -0.305 0.000 2.145 57 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 57 Y C 1.841 177.655 175.900 -0.144 0.000 1.145 57 Y CA 1.580 59.573 58.100 -0.178 0.000 1.148 57 Y CB -0.392 37.981 38.460 -0.144 0.000 0.981 57 Y HN 0.018 nan 8.280 nan 0.000 0.507 58 L N -0.092 120.887 121.223 -0.407 0.000 2.083 58 L HA -0.195 4.145 4.340 0.000 0.000 0.209 58 L C 2.691 179.381 176.870 -0.300 0.000 1.083 58 L CA 1.962 56.536 54.840 -0.443 0.000 0.752 58 L CB -0.995 40.936 42.059 -0.214 0.000 0.899 58 L HN 0.443 nan 8.230 nan 0.000 0.433 59 T N -2.506 111.915 114.554 -0.222 0.000 2.951 59 T HA -0.030 4.320 4.350 0.000 0.000 0.268 59 T C 1.890 176.534 174.700 -0.093 0.000 1.073 59 T CA 0.832 62.873 62.100 -0.099 0.000 1.134 59 T CB -0.057 68.829 68.868 0.030 0.000 0.884 59 T HN 0.279 nan 8.240 nan 0.000 0.479 60 A N 1.482 124.220 122.820 -0.137 0.000 1.930 60 A HA -0.007 4.313 4.320 0.000 0.000 0.217 60 A C 2.261 179.772 177.584 -0.122 0.000 1.175 60 A CA 1.925 53.909 52.037 -0.088 0.000 0.627 60 A CB -0.847 18.119 19.000 -0.058 0.000 0.815 60 A HN 0.618 nan 8.150 nan 0.000 0.443 61 E N 0.419 120.475 120.200 -0.241 0.000 2.106 61 E HA -0.112 4.238 4.350 0.000 0.000 0.192 61 E C 1.693 178.212 176.600 -0.135 0.000 0.984 61 E CA 1.478 57.742 56.400 -0.226 0.000 0.806 61 E CB -0.318 29.135 29.700 -0.411 0.000 0.750 61 E HN 0.655 nan 8.360 nan 0.000 0.458 62 I N 0.037 120.534 120.570 -0.122 0.000 2.333 62 I HA -0.167 4.003 4.170 0.000 0.000 0.246 62 I C 2.245 178.341 176.117 -0.034 0.000 1.106 62 I CA 0.582 61.843 61.300 -0.066 0.000 1.411 62 I CB -0.313 37.657 38.000 -0.050 0.000 1.082 62 I HN 0.127 nan 8.210 nan 0.000 0.420 63 L N 0.764 121.970 121.223 -0.028 0.000 2.046 63 L HA -0.223 4.117 4.340 0.000 0.000 0.208 63 L C 2.646 179.508 176.870 -0.013 0.000 1.077 63 L CA 1.399 56.235 54.840 -0.006 0.000 0.747 63 L CB -0.563 41.500 42.059 0.007 0.000 0.896 63 L HN 0.267 nan 8.230 nan 0.000 0.432 64 E N 1.060 121.245 120.200 -0.026 0.000 2.012 64 E HA -0.232 4.118 4.350 0.000 0.000 0.197 64 E C 2.157 178.742 176.600 -0.025 0.000 1.007 64 E CA 1.692 58.077 56.400 -0.025 0.000 0.816 64 E CB -0.400 29.282 29.700 -0.030 0.000 0.762 64 E HN 0.353 nan 8.360 nan 0.000 0.451 65 L N -0.053 121.153 121.223 -0.029 0.000 2.083 65 L HA -0.113 4.227 4.340 0.000 0.000 0.209 65 L C 2.587 179.447 176.870 -0.017 0.000 1.083 65 L CA 1.129 55.955 54.840 -0.023 0.000 0.752 65 L CB -0.598 41.447 42.059 -0.024 0.000 0.899 65 L HN 0.280 nan 8.230 nan 0.000 0.433 66 A N 0.228 123.044 122.820 -0.006 0.000 1.968 66 A HA -0.051 4.269 4.320 0.000 0.000 0.217 66 A C 2.402 179.971 177.584 -0.025 0.000 1.169 66 A CA 1.401 53.448 52.037 0.017 0.000 0.638 66 A CB -1.055 17.975 19.000 0.049 0.000 0.812 66 A HN 0.427 nan 8.150 nan 0.000 0.446 67 G N 0.237 109.019 108.800 -0.030 0.000 2.422 67 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 67 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 67 G C 1.387 176.236 174.900 -0.084 0.000 1.146 67 G CA 1.092 46.160 45.100 -0.053 0.000 0.769 67 G HN 0.531 nan 8.290 nan 0.000 0.547 68 N N 1.197 119.859 118.700 -0.064 0.000 2.216 68 N HA -0.022 4.718 4.740 0.000 0.000 0.183 68 N C 2.484 177.939 175.510 -0.092 0.000 1.017 68 N CA 1.151 54.163 53.050 -0.064 0.000 0.861 68 N CB -0.510 37.954 38.487 -0.040 0.000 0.986 68 N HN 0.303 nan 8.380 nan 0.000 0.428 69 A N 1.074 123.836 122.820 -0.097 0.000 1.933 69 A HA 0.013 4.333 4.320 0.000 0.000 0.218 69 A C 2.350 179.767 177.584 -0.278 0.000 1.175 69 A CA 1.865 53.837 52.037 -0.108 0.000 0.628 69 A CB -0.776 18.207 19.000 -0.028 0.000 0.814 69 A HN 0.304 nan 8.150 nan 0.000 0.444 70 A N -0.396 122.121 122.820 -0.505 0.000 1.933 70 A HA -0.168 4.152 4.320 0.000 0.000 0.218 70 A C 2.251 179.632 177.584 -0.337 0.000 1.175 70 A CA 1.694 53.232 52.037 -0.832 0.000 0.628 70 A CB -0.456 18.151 19.000 -0.654 0.000 0.814 70 A HN 0.553 nan 8.150 nan 0.000 0.444 71 R N -0.512 119.872 120.500 -0.193 0.000 2.148 71 R HA -0.115 4.225 4.340 0.000 0.000 0.223 71 R C 0.874 177.127 176.300 -0.077 0.000 1.088 71 R CA 1.446 57.483 56.100 -0.105 0.000 0.985 71 R CB -0.230 30.027 30.300 -0.072 0.000 0.880 71 R HN 0.407 nan 8.270 nan 0.000 0.451 72 D N 0.255 120.605 120.400 -0.083 0.000 2.178 72 D HA -0.082 4.558 4.640 0.000 0.000 0.202 72 D C 0.587 176.869 176.300 -0.031 0.000 0.974 72 D CA 0.913 54.885 54.000 -0.047 0.000 0.841 72 D CB -0.072 40.706 40.800 -0.038 0.000 0.953 72 D HN 0.191 nan 8.370 nan 0.000 0.478 73 N N 0.858 119.532 118.700 -0.043 0.000 2.295 73 N HA 0.038 4.778 4.740 0.000 0.000 0.221 73 N C -0.481 175.033 175.510 0.005 0.000 1.129 73 N CA 0.047 53.101 53.050 0.007 0.000 0.836 73 N CB 0.438 38.971 38.487 0.077 0.000 1.040 73 N HN 0.156 nan 8.380 nan 0.000 0.494 74 K N 0.430 120.819 120.400 -0.018 0.000 3.148 74 K HA -0.173 4.147 4.320 0.000 0.000 0.267 74 K C -0.569 176.029 176.600 -0.003 0.000 0.996 74 K CA 0.832 57.112 56.287 -0.011 0.000 0.737 74 K CB -0.701 31.800 32.500 0.001 0.000 1.308 74 K HN 0.096 nan 8.250 nan 0.000 0.470 75 K N -0.420 119.964 120.400 -0.027 0.000 2.318 75 K HA 0.315 4.635 4.320 0.000 0.000 0.249 75 K C 0.811 177.396 176.600 -0.025 0.000 0.942 75 K CA -0.675 55.612 56.287 -0.001 0.000 0.808 75 K CB 1.885 34.419 32.500 0.057 0.000 1.189 75 K HN -0.074 nan 8.250 nan 0.000 0.428 76 T N 0.431 114.991 114.554 0.009 0.000 3.014 76 T HA 0.114 4.464 4.350 0.000 0.000 0.250 76 T C 0.478 175.190 174.700 0.021 0.000 1.060 76 T CA 0.391 62.494 62.100 0.004 0.000 1.040 76 T CB 0.344 69.217 68.868 0.009 0.000 0.971 76 T HN 0.279 nan 8.240 nan 0.000 0.497 77 R N 0.944 121.478 120.500 0.057 0.000 2.637 77 R HA 0.584 4.924 4.340 0.000 0.000 0.291 77 R C -1.272 175.132 176.300 0.173 0.000 0.963 77 R CA -0.645 55.503 56.100 0.080 0.000 0.901 77 R CB 0.951 31.290 30.300 0.065 0.000 1.160 77 R HN 0.161 nan 8.270 nan 0.000 0.457 78 I N 6.310 126.979 120.570 0.164 0.000 2.371 78 I HA 0.262 4.432 4.170 0.000 0.000 0.290 78 I C 0.336 176.545 176.117 0.152 0.000 1.028 78 I CA -0.374 61.103 61.300 0.295 0.000 1.345 78 I CB 0.996 39.089 38.000 0.155 0.000 1.407 78 I HN 0.525 nan 8.210 nan 0.000 0.501 79 I N 3.623 124.204 120.570 0.018 0.000 3.067 79 I HA 0.527 4.697 4.170 0.000 0.000 0.312 79 I C -2.272 173.747 176.117 -0.164 0.000 1.073 79 I CA -2.406 58.806 61.300 -0.146 0.000 1.016 79 I CB 1.307 39.161 38.000 -0.244 0.000 1.227 79 I HN 0.205 nan 8.210 nan 0.000 0.456 80 P HA -0.241 nan 4.420 nan 0.000 0.218 80 P C 1.530 178.782 177.300 -0.081 0.000 1.154 80 P CA 1.857 64.916 63.100 -0.068 0.000 0.872 80 P CB -0.044 31.624 31.700 -0.054 0.000 0.790 81 R N -0.742 119.665 120.500 -0.156 0.000 2.091 81 R HA -0.199 4.141 4.340 0.000 0.000 0.238 81 R C 2.116 178.396 176.300 -0.033 0.000 1.136 81 R CA 1.849 57.878 56.100 -0.118 0.000 0.959 81 R CB -1.208 28.991 30.300 -0.168 0.000 0.856 81 R HN 0.340 nan 8.270 nan 0.000 0.437 82 H N -0.323 118.746 119.070 -0.002 0.000 2.353 82 H HA -0.062 4.494 4.556 0.000 0.000 0.300 82 H C 2.030 177.355 175.328 -0.005 0.000 1.090 82 H CA 1.466 57.512 56.048 -0.003 0.000 1.327 82 H CB -0.027 29.733 29.762 -0.003 0.000 1.383 82 H HN 0.149 nan 8.280 nan 0.000 0.508 83 L N 0.415 121.701 121.223 0.105 0.000 2.093 83 L HA -0.201 4.139 4.340 0.000 0.000 0.208 83 L C 2.674 179.563 176.870 0.032 0.000 1.085 83 L CA 1.017 55.889 54.840 0.053 0.000 0.755 83 L CB -0.211 41.866 42.059 0.031 0.000 0.904 83 L HN 0.268 nan 8.230 nan 0.000 0.435 84 Q N 0.664 120.479 119.800 0.025 0.000 2.016 84 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 84 Q C 2.160 178.174 176.000 0.023 0.000 0.978 84 Q CA 1.732 57.544 55.803 0.015 0.000 0.833 84 Q CB -0.349 28.391 28.738 0.004 0.000 0.895 84 Q HN 0.430 nan 8.270 nan 0.000 0.427 85 L N 0.013 121.259 121.223 0.039 0.000 2.042 85 L HA -0.162 4.178 4.340 0.000 0.000 0.210 85 L C 2.458 179.345 176.870 0.027 0.000 1.076 85 L CA 1.108 55.970 54.840 0.038 0.000 0.749 85 L CB -0.851 41.244 42.059 0.060 0.000 0.893 85 L HN 0.359 nan 8.230 nan 0.000 0.432 86 A N -0.334 122.505 122.820 0.031 0.000 1.877 86 A HA -0.145 4.175 4.320 0.000 0.000 0.216 86 A C 2.346 179.932 177.584 0.005 0.000 1.186 86 A CA 1.789 53.835 52.037 0.015 0.000 0.620 86 A CB -0.811 18.199 19.000 0.015 0.000 0.822 86 A HN 0.178 nan 8.150 nan 0.000 0.443 87 V N 0.673 120.591 119.914 0.006 0.000 2.307 87 V HA -0.211 3.909 4.120 0.000 0.000 0.245 87 V C 2.618 178.713 176.094 0.001 0.000 1.045 87 V CA 2.035 64.335 62.300 -0.001 0.000 1.024 87 V CB -0.753 31.070 31.823 0.000 0.000 0.651 87 V HN 0.526 nan 8.190 nan 0.000 0.449 88 R N 0.290 120.793 120.500 0.005 0.000 2.193 88 R HA 0.028 4.368 4.340 0.000 0.000 0.213 88 R C 1.470 177.773 176.300 0.004 0.000 1.055 88 R CA 0.599 56.701 56.100 0.005 0.000 0.995 88 R CB -0.691 29.612 30.300 0.006 0.000 0.893 88 R HN 0.486 nan 8.270 nan 0.000 0.459 89 N N 1.243 119.946 118.700 0.005 0.000 2.398 89 N HA -0.048 4.692 4.740 0.000 0.000 0.188 89 N C -0.606 174.905 175.510 0.001 0.000 1.122 89 N CA 0.399 53.452 53.050 0.004 0.000 0.866 89 N CB 0.223 38.713 38.487 0.005 0.000 0.970 89 N HN 0.209 nan 8.380 nan 0.000 0.462 90 D N 0.117 120.517 120.400 -0.001 0.000 2.381 90 D HA 0.133 4.773 4.640 0.000 0.000 0.235 90 D C 0.851 177.150 176.300 -0.001 0.000 1.068 90 D CA -0.333 53.665 54.000 -0.003 0.000 0.832 90 D CB 1.415 42.210 40.800 -0.008 0.000 1.101 90 D HN -0.106 nan 8.370 nan 0.000 0.515 91 E N 2.090 122.291 120.200 0.001 0.000 2.130 91 E HA -0.208 4.142 4.350 0.000 0.000 0.196 91 E C 0.989 177.591 176.600 0.003 0.000 0.998 91 E CA 1.186 57.587 56.400 0.003 0.000 0.806 91 E CB 0.381 30.084 29.700 0.004 0.000 0.738 91 E HN 0.606 nan 8.360 nan 0.000 0.459 92 E N 0.091 120.293 120.200 0.003 0.000 2.051 92 E HA -0.114 4.236 4.350 0.000 0.000 0.189 92 E C 2.371 178.970 176.600 -0.001 0.000 0.979 92 E CA 0.494 56.897 56.400 0.005 0.000 0.803 92 E CB -0.097 29.610 29.700 0.011 0.000 0.761 92 E HN 0.309 nan 8.360 nan 0.000 0.451 93 L N 1.446 122.664 121.223 -0.009 0.000 2.056 93 L HA -0.179 4.161 4.340 0.000 0.000 0.207 93 L C 2.453 179.319 176.870 -0.007 0.000 1.078 93 L CA 1.139 55.970 54.840 -0.015 0.000 0.749 93 L CB -0.485 41.560 42.059 -0.024 0.000 0.901 93 L HN 0.143 nan 8.230 nan 0.000 0.433 94 N N 0.598 119.296 118.700 -0.004 0.000 2.149 94 N HA -0.262 4.478 4.740 0.000 0.000 0.188 94 N C 1.807 177.317 175.510 0.001 0.000 1.019 94 N CA 1.536 54.585 53.050 -0.000 0.000 0.857 94 N CB -0.016 38.472 38.487 0.001 0.000 0.997 94 N HN 0.177 nan 8.380 nan 0.000 0.426 95 K N -0.525 119.876 120.400 0.002 0.000 2.116 95 K HA -0.048 4.272 4.320 0.000 0.000 0.203 95 K C 1.849 178.451 176.600 0.004 0.000 1.052 95 K CA 0.655 56.944 56.287 0.004 0.000 0.952 95 K CB -0.192 32.312 32.500 0.005 0.000 0.729 95 K HN 0.204 nan 8.250 nan 0.000 0.446 96 L N 1.198 122.423 121.223 0.003 0.000 2.131 96 L HA -0.043 4.297 4.340 0.000 0.000 0.210 96 L C 1.172 178.044 176.870 0.003 0.000 1.092 96 L CA 1.621 56.463 54.840 0.003 0.000 0.759 96 L CB 0.036 42.095 42.059 -0.000 0.000 0.903 96 L HN 0.176 nan 8.230 nan 0.000 0.435 97 L N -1.005 120.219 121.223 0.001 0.000 3.017 97 L HA 0.309 4.649 4.340 0.000 0.000 0.255 97 L C 1.887 178.759 176.870 0.003 0.000 1.247 97 L CA 0.287 55.128 54.840 0.002 0.000 1.038 97 L CB -0.450 41.609 42.059 0.000 0.000 1.380 97 L HN 0.232 nan 8.230 nan 0.000 0.548 98 G N 0.250 109.053 108.800 0.004 0.000 2.501 98 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 98 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 98 G C 1.358 176.261 174.900 0.005 0.000 1.114 98 G CA 0.324 45.426 45.100 0.004 0.000 0.757 98 G HN 0.172 nan 8.290 nan 0.000 0.559 99 R N -0.183 120.320 120.500 0.006 0.000 2.700 99 R HA 0.383 4.723 4.340 0.000 0.000 0.399 99 R C -0.945 175.359 176.300 0.007 0.000 1.115 99 R CA -0.050 56.054 56.100 0.006 0.000 1.058 99 R CB 0.763 31.067 30.300 0.007 0.000 1.389 99 R HN 0.177 nan 8.270 nan 0.000 0.582 100 V N 0.205 120.122 119.914 0.006 0.000 2.823 100 V HA 0.459 4.579 4.120 0.000 0.000 0.312 100 V C -0.032 176.065 176.094 0.004 0.000 1.072 100 V CA -0.774 61.530 62.300 0.006 0.000 0.937 100 V CB 2.472 34.299 31.823 0.007 0.000 1.013 100 V HN 0.225 nan 8.190 nan 0.000 0.430 101 T N 3.870 118.427 114.554 0.004 0.000 2.841 101 T HA 0.631 4.981 4.350 0.000 0.000 0.285 101 T C -0.758 173.943 174.700 0.002 0.000 0.991 101 T CA -0.413 61.689 62.100 0.002 0.000 0.966 101 T CB 0.678 69.547 68.868 0.002 0.000 0.962 101 T HN 0.418 nan 8.240 nan 0.000 0.438 102 I N 4.532 125.103 120.570 0.000 0.000 2.301 102 I HA 0.420 4.590 4.170 0.000 0.000 0.292 102 I C 1.225 177.339 176.117 -0.006 0.000 1.046 102 I CA -0.872 60.427 61.300 -0.002 0.000 1.282 102 I CB 0.874 38.873 38.000 -0.002 0.000 1.409 102 I HN 0.867 nan 8.210 nan 0.000 0.484 103 A N 6.375 129.191 122.820 -0.006 0.000 2.531 103 A HA 0.044 4.364 4.320 0.000 0.000 0.236 103 A C 0.886 178.461 177.584 -0.016 0.000 1.062 103 A CA 0.028 52.060 52.037 -0.009 0.000 0.760 103 A CB 0.121 19.116 19.000 -0.007 0.000 0.995 103 A HN 0.825 nan 8.150 nan 0.000 0.501 104 Q N -0.011 119.779 119.800 -0.018 0.000 2.453 104 Q HA -0.208 4.132 4.340 0.000 0.000 0.294 104 Q C 0.943 176.923 176.000 -0.034 0.000 1.295 104 Q CA 1.271 57.058 55.803 -0.026 0.000 0.853 104 Q CB -1.992 26.727 28.738 -0.031 0.000 1.193 104 Q HN 1.230 nan 8.270 nan 0.000 0.461 105 G N -1.196 107.589 108.800 -0.024 0.000 2.784 105 G HA2 0.391 4.351 3.960 0.000 0.000 0.208 105 G HA3 0.391 4.351 3.960 0.000 0.000 0.208 105 G C 0.835 175.724 174.900 -0.017 0.000 1.120 105 G CA 0.996 46.082 45.100 -0.023 0.000 0.774 105 G HN 0.920 nan 8.290 nan 0.000 0.528 106 G N -0.725 108.067 108.800 -0.014 0.000 2.645 106 G HA2 0.101 4.061 3.960 0.000 0.000 0.246 106 G HA3 0.101 4.061 3.960 0.000 0.000 0.246 106 G C 0.176 175.073 174.900 -0.004 0.000 1.322 106 G CA 0.650 45.745 45.100 -0.009 0.000 0.898 106 G HN 1.532 nan 8.290 nan 0.000 0.573 107 V N -2.500 117.413 119.914 -0.001 0.000 3.158 107 V HA 0.856 4.976 4.120 0.000 0.000 0.315 107 V C 0.833 176.930 176.094 0.005 0.000 1.148 107 V CA -1.282 61.019 62.300 0.002 0.000 1.042 107 V CB 1.641 33.465 31.823 0.002 0.000 1.101 107 V HN 1.044 nan 8.190 nan 0.000 0.448 108 L N 1.507 122.734 121.223 0.006 0.000 2.397 108 L HA 0.424 4.764 4.340 0.000 0.000 0.271 108 L C -2.117 174.757 176.870 0.007 0.000 1.148 108 L CA -1.389 53.456 54.840 0.008 0.000 0.825 108 L CB 0.864 42.927 42.059 0.007 0.000 1.117 108 L HN 0.539 nan 8.230 nan 0.000 0.456 109 P HA 0.095 nan 4.420 nan 0.000 0.265 109 P C -1.048 176.255 177.300 0.005 0.000 1.222 109 P CA 0.256 63.360 63.100 0.006 0.000 0.767 109 P CB 0.316 32.021 31.700 0.008 0.000 0.801 110 N N 3.457 122.160 118.700 0.004 0.000 2.648 110 N HA 0.299 5.039 4.740 0.000 0.000 0.272 110 N C -1.824 173.688 175.510 0.003 0.000 1.118 110 N CA -0.342 52.710 53.050 0.004 0.000 0.973 110 N CB 0.790 39.279 38.487 0.004 0.000 1.565 110 N HN 0.100 nan 8.380 nan 0.000 0.542 111 I N 2.541 123.113 120.570 0.003 0.000 2.410 111 I HA 0.293 4.463 4.170 0.000 0.000 0.286 111 I C 0.040 176.158 176.117 0.002 0.000 1.009 111 I CA -0.943 60.358 61.300 0.002 0.000 1.111 111 I CB 1.634 39.635 38.000 0.002 0.000 1.262 111 I HN 0.283 nan 8.210 nan 0.000 0.443 112 Q N 3.535 123.336 119.800 0.002 0.000 2.304 112 Q HA 0.036 4.376 4.340 0.000 0.000 0.301 112 Q C 1.203 177.203 176.000 0.002 0.000 1.063 112 Q CA 0.293 56.097 55.803 0.002 0.000 0.947 112 Q CB 0.697 29.436 28.738 0.002 0.000 1.201 112 Q HN 0.705 nan 8.270 nan 0.000 0.389 113 S N 1.823 117.524 115.700 0.002 0.000 2.359 113 S HA -0.187 4.283 4.470 0.000 0.000 0.222 113 S C 1.911 176.512 174.600 0.001 0.000 1.038 113 S CA 1.764 59.965 58.200 0.001 0.000 1.051 113 S CB -0.546 62.655 63.200 0.001 0.000 0.944 113 S HN 0.691 nan 8.310 nan 0.000 0.433 114 V N 0.947 120.862 119.914 0.001 0.000 2.636 114 V HA -0.170 3.950 4.120 0.000 0.000 0.258 114 V C 1.655 177.749 176.094 0.001 0.000 1.092 114 V CA 1.697 63.998 62.300 0.001 0.000 1.110 114 V CB -1.201 30.623 31.823 0.001 0.000 0.685 114 V HN 0.490 nan 8.190 nan 0.000 0.481 115 L N -0.688 120.536 121.223 0.001 0.000 2.418 115 L HA 0.268 4.608 4.340 0.000 0.000 0.218 115 L C 1.239 178.109 176.870 0.001 0.000 1.125 115 L CA 0.095 54.936 54.840 0.001 0.000 0.835 115 L CB -0.339 41.721 42.059 0.001 0.000 0.953 115 L HN 0.265 nan 8.230 nan 0.000 0.454 116 L N 2.251 123.475 121.223 0.001 0.000 2.456 116 L HA 0.137 4.477 4.340 0.000 0.000 0.272 116 L C -1.475 175.395 176.870 0.001 0.000 1.189 116 L CA -1.597 53.244 54.840 0.001 0.000 0.846 116 L CB -0.137 41.922 42.059 0.001 0.000 1.111 116 L HN -0.038 nan 8.230 nan 0.000 0.475 117 P HA 0.090 nan 4.420 nan 0.000 0.268 117 P C -1.222 176.078 177.300 0.001 0.000 1.208 117 P CA -0.099 63.002 63.100 0.001 0.000 0.777 117 P CB 0.714 32.415 31.700 0.001 0.000 0.875 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543