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 3ccu_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 2 S N -1.268 114.429 115.700 -0.005 0.000 2.458 2 S HA 0.252 4.722 4.470 -0.000 0.000 0.223 2 S C 0.753 175.350 174.600 -0.005 0.000 1.019 2 S CA 0.849 59.046 58.200 -0.005 0.000 0.937 2 S CB -0.226 62.971 63.200 -0.005 0.000 0.788 2 S HN 0.751 nan 8.310 nan 0.000 0.511 3 S N 0.650 116.347 115.700 -0.005 0.000 2.599 3 S HA 0.624 5.094 4.470 -0.000 0.000 0.287 3 S C -0.736 173.862 174.600 -0.003 0.000 1.105 3 S CA -0.856 57.341 58.200 -0.005 0.000 0.899 3 S CB 1.453 64.648 63.200 -0.008 0.000 1.100 3 S HN 0.102 nan 8.310 nan 0.000 0.482 4 N N 0.421 119.121 118.700 -0.001 0.000 2.535 4 N HA 0.331 5.071 4.740 -0.000 0.000 0.294 4 N C 0.213 175.730 175.510 0.011 0.000 1.408 4 N CA -0.129 52.924 53.050 0.005 0.000 0.927 4 N CB 0.269 38.759 38.487 0.005 0.000 1.276 4 N HN 0.879 nan 8.380 nan 0.000 0.505 5 G N 0.212 109.012 108.800 0.001 0.000 2.562 5 G HA2 0.246 4.206 3.960 -0.000 0.000 0.275 5 G HA3 0.246 4.206 3.960 -0.000 0.000 0.275 5 G C -1.404 173.488 174.900 -0.013 0.000 1.196 5 G CA -0.977 44.120 45.100 -0.006 0.000 0.908 5 G HN 0.116 nan 8.290 nan 0.000 0.524 6 P HA -0.010 nan 4.420 nan 0.000 0.217 6 P C 1.349 178.515 177.300 -0.223 0.000 1.150 6 P CA 0.786 63.777 63.100 -0.181 0.000 0.832 6 P CB 0.161 31.712 31.700 -0.249 0.000 0.787 7 L N -0.765 120.373 121.223 -0.143 0.000 2.688 7 L HA 0.141 4.481 4.340 -0.000 0.000 0.234 7 L C 1.016 177.840 176.870 -0.075 0.000 1.192 7 L CA -0.226 54.541 54.840 -0.121 0.000 0.984 7 L CB -0.609 41.389 42.059 -0.103 0.000 1.232 7 L HN 0.048 nan 8.230 nan 0.000 0.465 8 E N 1.699 121.865 120.200 -0.057 0.000 2.324 8 E HA 0.085 4.435 4.350 -0.000 0.000 0.271 8 E C 0.920 177.502 176.600 -0.030 0.000 1.028 8 E CA 0.667 57.047 56.400 -0.033 0.000 0.890 8 E CB 1.095 30.784 29.700 -0.017 0.000 1.004 8 E HN 0.387 nan 8.360 nan 0.000 0.431 9 G N 4.025 112.810 108.800 -0.026 0.000 2.225 9 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 9 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 9 G C 0.591 175.475 174.900 -0.026 0.000 1.024 9 G CA 0.951 46.038 45.100 -0.021 0.000 0.784 9 G HN 0.683 nan 8.290 nan 0.000 0.507 10 T N -2.889 111.642 114.554 -0.038 0.000 3.214 10 T HA 0.384 4.734 4.350 -0.000 0.000 0.264 10 T C 1.655 176.332 174.700 -0.038 0.000 1.012 10 T CA 0.544 62.618 62.100 -0.045 0.000 0.901 10 T CB 0.495 69.318 68.868 -0.074 0.000 1.070 10 T HN 0.395 nan 8.240 nan 0.000 0.561 11 R N 1.197 121.680 120.500 -0.028 0.000 2.083 11 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 11 R C 2.349 178.638 176.300 -0.019 0.000 1.137 11 R CA 2.060 58.146 56.100 -0.023 0.000 0.951 11 R CB -0.996 29.294 30.300 -0.018 0.000 0.851 11 R HN 0.540 nan 8.270 nan 0.000 0.434 12 G N 1.539 110.331 108.800 -0.015 0.000 2.424 12 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.214 12 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.214 12 G C 1.364 176.258 174.900 -0.009 0.000 1.202 12 G CA 0.920 46.014 45.100 -0.009 0.000 0.793 12 G HN 0.493 nan 8.290 nan 0.000 0.534 13 K N 0.164 120.558 120.400 -0.010 0.000 2.209 13 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 13 K C 1.447 178.036 176.600 -0.018 0.000 1.048 13 K CA 0.930 57.213 56.287 -0.007 0.000 0.940 13 K CB -0.283 32.217 32.500 -0.001 0.000 0.729 13 K HN 0.323 nan 8.250 nan 0.000 0.451 14 L N 1.199 122.402 121.223 -0.034 0.000 3.034 14 L HA 0.296 4.636 4.340 -0.000 0.000 0.245 14 L C -0.215 176.637 176.870 -0.028 0.000 1.295 14 L CA -0.400 54.413 54.840 -0.046 0.000 1.068 14 L CB 0.112 42.126 42.059 -0.076 0.000 1.426 14 L HN 0.174 nan 8.230 nan 0.000 0.531 15 K N 0.685 121.076 120.400 -0.015 0.000 2.468 15 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 15 K C -0.781 175.819 176.600 -0.000 0.000 0.932 15 K CA -0.615 55.667 56.287 -0.009 0.000 0.794 15 K CB 2.190 34.684 32.500 -0.010 0.000 1.241 15 K HN 0.039 nan 8.250 nan 0.000 0.428 16 N N 2.013 120.714 118.700 0.002 0.000 2.530 16 N HA 0.119 4.859 4.740 -0.000 0.000 0.277 16 N C -1.020 174.493 175.510 0.005 0.000 1.168 16 N CA -0.508 52.546 53.050 0.007 0.000 0.979 16 N CB 0.888 39.380 38.487 0.008 0.000 1.141 16 N HN 0.261 nan 8.380 nan 0.000 0.459 17 K N 2.157 122.561 120.400 0.007 0.000 2.326 17 K HA 0.129 4.449 4.320 -0.000 0.000 0.275 17 K C -1.661 174.941 176.600 0.005 0.000 1.018 17 K CA -1.577 54.713 56.287 0.005 0.000 0.962 17 K CB 0.728 33.232 32.500 0.006 0.000 0.953 17 K HN 0.272 nan 8.250 nan 0.000 0.475 18 P HA -0.285 nan 4.420 nan 0.000 0.222 18 P C 0.347 177.649 177.300 0.004 0.000 1.157 18 P CA 1.731 64.833 63.100 0.003 0.000 0.905 18 P CB 0.193 31.894 31.700 0.002 0.000 0.792 19 R N -1.344 119.159 120.500 0.004 0.000 2.235 19 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 19 R C 0.784 177.088 176.300 0.006 0.000 1.059 19 R CA 1.022 57.125 56.100 0.005 0.000 0.997 19 R CB -0.421 29.882 30.300 0.005 0.000 0.884 19 R HN 0.258 nan 8.270 nan 0.000 0.462 20 D N -0.100 120.304 120.400 0.007 0.000 2.328 20 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 20 D C 0.410 176.715 176.300 0.009 0.000 1.072 20 D CA 0.074 54.079 54.000 0.009 0.000 0.850 20 D CB 0.193 41.000 40.800 0.012 0.000 0.922 20 D HN -0.027 nan 8.370 nan 0.000 0.516 21 R N 0.729 121.233 120.500 0.007 0.000 2.827 21 R HA 0.351 4.691 4.340 -0.000 0.000 0.269 21 R C 0.705 177.008 176.300 0.006 0.000 1.048 21 R CA 0.907 57.010 56.100 0.006 0.000 1.173 21 R CB 0.104 30.406 30.300 0.004 0.000 1.070 21 R HN 0.234 nan 8.270 nan 0.000 0.498 22 G N 0.801 109.604 108.800 0.005 0.000 2.829 22 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.628 22 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.628 22 G C -0.661 174.242 174.900 0.006 0.000 1.412 22 G CA -0.314 44.789 45.100 0.005 0.000 0.864 22 G HN 0.667 nan 8.290 nan 0.000 0.544 23 T N 1.647 116.204 114.554 0.005 0.000 2.933 23 T HA 0.394 4.744 4.350 -0.000 0.000 0.306 23 T C 1.109 175.811 174.700 0.004 0.000 1.045 23 T CA 0.894 62.997 62.100 0.005 0.000 1.143 23 T CB 0.430 69.301 68.868 0.004 0.000 1.003 23 T HN 0.926 nan 8.240 nan 0.000 0.540 24 S N 4.009 119.711 115.700 0.002 0.000 2.617 24 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 24 S C -2.024 172.575 174.600 -0.000 0.000 1.292 24 S CA -1.152 57.048 58.200 0.000 0.000 1.010 24 S CB 0.404 63.601 63.200 -0.007 0.000 0.944 24 S HN 0.501 nan 8.310 nan 0.000 0.536 25 P HA 0.210 nan 4.420 nan 0.000 0.268 25 P C -1.977 175.324 177.300 0.001 0.000 1.204 25 P CA -1.008 62.093 63.100 0.002 0.000 0.768 25 P CB 0.095 31.797 31.700 0.005 0.000 0.842 26 P HA -0.170 nan 4.420 nan 0.000 0.219 26 P C 1.552 178.856 177.300 0.005 0.000 1.150 26 P CA 0.818 63.920 63.100 0.003 0.000 0.814 26 P CB 0.132 31.834 31.700 0.003 0.000 0.787 27 Q N 1.379 121.180 119.800 0.003 0.000 2.047 27 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 27 Q C 2.201 178.203 176.000 0.003 0.000 1.005 27 Q CA 2.388 58.191 55.803 -0.001 0.000 0.866 27 Q CB -0.648 28.088 28.738 -0.003 0.000 0.938 27 Q HN 0.279 nan 8.270 nan 0.000 0.414 28 R N -0.859 119.649 120.500 0.013 0.000 2.280 28 R HA 0.140 4.480 4.340 -0.000 0.000 0.207 28 R C 1.656 177.989 176.300 0.056 0.000 1.043 28 R CA 0.971 57.092 56.100 0.035 0.000 1.006 28 R CB -0.264 30.063 30.300 0.044 0.000 0.885 28 R HN 0.222 nan 8.270 nan 0.000 0.467 29 A N 0.941 123.781 122.820 0.033 0.000 2.218 29 A HA 0.169 4.489 4.320 -0.000 0.000 0.209 29 A C 1.568 179.194 177.584 0.070 0.000 1.168 29 A CA 0.254 52.315 52.037 0.039 0.000 0.804 29 A CB 0.433 19.438 19.000 0.007 0.000 0.834 29 A HN 0.181 nan 8.150 nan 0.000 0.482 30 V N -0.636 119.311 119.914 0.055 0.000 3.477 30 V HA 0.089 4.209 4.120 -0.000 0.000 0.297 30 V C 0.520 176.637 176.094 0.037 0.000 1.433 30 V CA -0.043 62.288 62.300 0.051 0.000 1.052 30 V CB -0.192 31.643 31.823 0.021 0.000 0.895 30 V HN 0.461 nan 8.190 nan 0.000 0.438 31 E N 2.219 122.423 120.200 0.007 0.000 2.534 31 E HA -0.051 4.299 4.350 -0.000 0.000 0.264 31 E C 0.041 176.531 176.600 -0.182 0.000 0.981 31 E CA 0.683 56.990 56.400 -0.156 0.000 0.948 31 E CB 0.301 29.850 29.700 -0.252 0.000 0.934 31 E HN 0.336 nan 8.360 nan 0.000 0.459 32 E N 3.227 123.243 120.200 -0.307 0.000 2.151 32 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 32 E C -0.829 175.539 176.600 -0.386 0.000 0.936 32 E CA -0.475 55.852 56.400 -0.121 0.000 0.777 32 E CB 0.779 30.465 29.700 -0.023 0.000 1.108 32 E HN 0.337 nan 8.360 nan 0.000 0.401 33 F N 1.267 121.259 119.950 0.072 0.000 2.508 33 F HA 0.282 4.809 4.527 -0.000 0.000 0.325 33 F C 0.778 176.602 175.800 0.040 0.000 1.090 33 F CA -0.872 57.068 58.000 -0.101 0.000 0.945 33 F CB 1.436 40.152 39.000 -0.473 0.000 1.156 33 F HN 0.131 nan 8.300 nan 0.000 0.463 34 D N 1.113 121.616 120.400 0.173 0.000 2.294 34 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 34 D C -0.727 175.637 176.300 0.107 0.000 1.058 34 D CA -0.380 53.696 54.000 0.126 0.000 0.950 34 D CB 1.020 41.860 40.800 0.067 0.000 1.158 34 D HN 0.385 nan 8.370 nan 0.000 0.453 35 D N -0.341 120.113 120.400 0.090 0.000 2.472 35 D HA 0.309 4.949 4.640 -0.000 0.000 0.237 35 D C 1.556 177.873 176.300 0.029 0.000 1.141 35 D CA 0.810 54.846 54.000 0.060 0.000 0.875 35 D CB 0.680 41.510 40.800 0.049 0.000 1.192 35 D HN 0.641 nan 8.370 nan 0.000 0.450 36 G N 1.668 110.472 108.800 0.007 0.000 2.253 36 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 36 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 36 G C 0.284 175.172 174.900 -0.021 0.000 0.998 36 G CA -0.034 45.061 45.100 -0.009 0.000 0.621 36 G HN 0.555 nan 8.290 nan 0.000 0.524 37 E N 1.397 121.589 120.200 -0.013 0.000 2.384 37 E HA 0.258 4.608 4.350 -0.000 0.000 0.266 37 E C 0.143 176.691 176.600 -0.087 0.000 1.012 37 E CA -0.060 56.326 56.400 -0.022 0.000 0.901 37 E CB 0.486 30.212 29.700 0.044 0.000 0.967 37 E HN 0.079 nan 8.360 nan 0.000 0.435 38 K N 2.258 122.596 120.400 -0.103 0.000 2.297 38 K HA 0.221 4.541 4.320 -0.000 0.000 0.286 38 K C -0.318 176.129 176.600 -0.254 0.000 1.053 38 K CA -0.303 55.886 56.287 -0.164 0.000 0.940 38 K CB 1.022 33.434 32.500 -0.147 0.000 1.019 38 K HN 0.344 nan 8.250 nan 0.000 0.475 39 V N -0.028 119.698 119.914 -0.314 0.000 2.709 39 V HA 0.403 4.523 4.120 -0.000 0.000 0.308 39 V C -0.485 175.431 176.094 -0.296 0.000 1.062 39 V CA -1.099 60.963 62.300 -0.396 0.000 0.901 39 V CB 1.379 32.848 31.823 -0.589 0.000 1.003 39 V HN 0.739 nan 8.190 nan 0.000 0.425 40 H N 3.765 122.755 119.070 -0.133 0.000 2.646 40 H HA 0.595 5.151 4.556 -0.000 0.000 0.325 40 H C -0.770 174.509 175.328 -0.082 0.000 1.075 40 H CA -0.457 55.541 56.048 -0.083 0.000 1.421 40 H CB 1.559 31.306 29.762 -0.025 0.000 1.461 40 H HN 0.509 nan 8.280 nan 0.000 0.525 41 L N 3.874 125.119 121.223 0.035 0.000 2.275 41 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 41 L C -0.230 176.789 176.870 0.248 0.000 1.046 41 L CA -0.148 54.681 54.840 -0.018 0.000 0.805 41 L CB 0.869 42.633 42.059 -0.492 0.000 1.193 41 L HN 0.553 nan 8.230 nan 0.000 0.426 42 K N 3.915 124.590 120.400 0.459 0.000 2.635 42 K HA 0.430 4.750 4.320 -0.000 0.000 0.266 42 K C -1.230 175.589 176.600 0.365 0.000 1.033 42 K CA -0.252 56.272 56.287 0.396 0.000 0.919 42 K CB 0.622 33.247 32.500 0.210 0.000 1.289 42 K HN 0.421 nan 8.250 nan 0.000 0.463 43 I N 2.646 123.316 120.570 0.167 0.000 2.710 43 I HA 0.033 4.203 4.170 -0.000 0.000 0.286 43 I C 0.345 176.591 176.117 0.216 0.000 1.181 43 I CA 0.228 61.542 61.300 0.023 0.000 1.430 43 I CB 0.483 38.244 38.000 -0.399 0.000 1.367 43 I HN 0.595 nan 8.210 nan 0.000 0.577 44 D N 8.713 129.387 120.400 0.456 0.000 2.359 44 D HA 0.207 4.847 4.640 -0.000 0.000 0.230 44 D C -1.733 174.652 176.300 0.141 0.000 1.118 44 D CA -2.230 51.880 54.000 0.184 0.000 0.844 44 D CB 1.763 42.589 40.800 0.045 0.000 1.059 44 D HN 0.161 nan 8.370 nan 0.000 0.493 45 P HA -0.134 nan 4.420 nan 0.000 0.217 45 P C 1.129 178.449 177.300 0.034 0.000 1.151 45 P CA 1.091 64.209 63.100 0.028 0.000 0.849 45 P CB 0.343 32.051 31.700 0.013 0.000 0.787 46 S N -1.418 114.304 115.700 0.036 0.000 2.453 46 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 46 S C 0.879 175.501 174.600 0.037 0.000 1.005 46 S CA 0.535 58.752 58.200 0.027 0.000 0.949 46 S CB -0.409 62.801 63.200 0.017 0.000 0.774 46 S HN -0.054 nan 8.310 nan 0.000 0.510 47 V N 3.425 123.382 119.914 0.071 0.000 2.348 47 V HA 0.204 4.324 4.120 -0.000 0.000 0.270 47 V C -1.762 174.424 176.094 0.153 0.000 1.037 47 V CA -1.577 60.778 62.300 0.092 0.000 0.872 47 V CB 1.114 32.945 31.823 0.014 0.000 1.002 47 V HN 0.118 nan 8.190 nan 0.000 0.464 48 P HA -0.018 nan 4.420 nan 0.000 0.215 48 P C 0.353 177.686 177.300 0.055 0.000 1.157 48 P CA 0.870 63.999 63.100 0.048 0.000 0.859 48 P CB 0.257 31.973 31.700 0.027 0.000 0.786 49 N N -1.244 117.512 118.700 0.093 0.000 2.463 49 N HA 0.374 5.114 4.740 -0.000 0.000 0.270 49 N C 1.134 176.752 175.510 0.180 0.000 1.205 49 N CA 0.659 53.766 53.050 0.095 0.000 0.974 49 N CB -0.287 38.243 38.487 0.072 0.000 1.197 49 N HN 0.135 nan 8.380 nan 0.000 0.504 50 G N 0.043 108.917 108.800 0.124 0.000 2.179 50 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 50 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 50 G C 0.074 175.042 174.900 0.113 0.000 1.010 50 G CA 0.210 45.413 45.100 0.172 0.000 0.736 50 G HN 0.534 nan 8.290 nan 0.000 0.513 51 R N -0.865 119.558 120.500 -0.128 0.000 2.577 51 R HA 0.654 4.994 4.340 -0.000 0.000 0.269 51 R C 0.744 176.961 176.300 -0.139 0.000 1.084 51 R CA -0.038 55.796 56.100 -0.442 0.000 1.163 51 R CB 0.379 30.343 30.300 -0.560 0.000 1.100 51 R HN 0.400 nan 8.270 nan 0.000 0.547 52 F N -2.264 117.648 119.950 -0.064 0.000 2.585 52 F HA 0.354 4.881 4.527 -0.000 0.000 0.350 52 F C 0.381 176.242 175.800 0.102 0.000 1.074 52 F CA -1.363 56.692 58.000 0.092 0.000 1.032 52 F CB 0.261 39.362 39.000 0.170 0.000 1.330 52 F HN 0.285 nan 8.300 nan 0.000 0.495 53 H N 2.207 121.513 119.070 0.393 0.000 2.975 53 H HA 0.161 4.717 4.556 -0.000 0.000 0.303 53 H C -1.908 173.432 175.328 0.020 0.000 1.023 53 H CA -1.637 54.456 56.048 0.075 0.000 1.473 53 H CB 1.381 31.101 29.762 -0.071 0.000 1.498 53 H HN 0.297 nan 8.280 nan 0.000 0.549 54 P HA -0.233 nan 4.420 nan 0.000 0.219 54 P C 1.545 178.887 177.300 0.070 0.000 1.151 54 P CA 1.623 64.658 63.100 -0.108 0.000 0.850 54 P CB 0.002 31.566 31.700 -0.227 0.000 0.784 55 R N -1.248 119.319 120.500 0.111 0.000 2.200 55 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 55 R C 1.134 177.387 176.300 -0.079 0.000 1.127 55 R CA 1.157 57.204 56.100 -0.088 0.000 0.989 55 R CB -0.478 29.610 30.300 -0.353 0.000 0.869 55 R HN 0.148 nan 8.270 nan 0.000 0.459 56 F N 0.508 120.638 119.950 0.301 0.000 2.765 56 F HA 0.179 4.706 4.527 0.000 0.000 0.302 56 F C 0.263 176.187 175.800 0.207 0.000 1.111 56 F CA -0.808 57.304 58.000 0.186 0.000 1.359 56 F CB -0.356 38.688 39.000 0.074 0.000 1.097 56 F HN -0.182 nan 8.300 nan 0.000 0.577 57 D N 0.147 120.853 120.400 0.512 0.000 2.493 57 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 57 D C 1.389 177.813 176.300 0.207 0.000 1.142 57 D CA 1.562 55.808 54.000 0.410 0.000 0.872 57 D CB 0.748 41.701 40.800 0.255 0.000 1.173 57 D HN 0.409 nan 8.370 nan 0.000 0.467 58 G N 2.291 111.181 108.800 0.149 0.000 2.194 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 58 G C 0.453 175.381 174.900 0.046 0.000 0.987 58 G CA -0.271 44.871 45.100 0.070 0.000 0.635 58 G HN 0.497 nan 8.290 nan 0.000 0.520 59 Q N 0.572 120.394 119.800 0.037 0.000 2.417 59 Q HA 0.516 4.856 4.340 -0.000 0.000 0.241 59 Q C -0.288 175.712 176.000 -0.001 0.000 1.008 59 Q CA 0.760 56.558 55.803 -0.007 0.000 0.901 59 Q CB 0.944 29.633 28.738 -0.081 0.000 1.259 59 Q HN 0.264 nan 8.270 nan 0.000 0.489 60 T N 1.186 115.740 114.554 -0.001 0.000 3.009 60 T HA 0.475 4.825 4.350 -0.000 0.000 0.346 60 T C 0.035 174.687 174.700 -0.080 0.000 1.092 60 T CA -0.595 61.517 62.100 0.019 0.000 1.080 60 T CB 1.011 69.949 68.868 0.116 0.000 1.037 60 T HN 0.643 nan 8.240 nan 0.000 0.487 61 G N 1.356 110.069 108.800 -0.145 0.000 2.583 61 G HA2 0.653 4.613 3.960 -0.000 0.000 0.280 61 G HA3 0.653 4.613 3.960 -0.000 0.000 0.280 61 G C -0.747 174.059 174.900 -0.156 0.000 1.376 61 G CA -0.592 44.412 45.100 -0.160 0.000 1.043 61 G HN 0.500 nan 8.290 nan 0.000 0.538 62 T N 0.237 114.708 114.554 -0.139 0.000 2.840 62 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 62 T C -0.064 174.573 174.700 -0.106 0.000 0.991 62 T CA -0.263 61.767 62.100 -0.116 0.000 0.964 62 T CB 1.594 70.415 68.868 -0.080 0.000 0.954 62 T HN 0.336 nan 8.240 nan 0.000 0.438 63 V N 4.106 123.951 119.914 -0.115 0.000 2.540 63 V HA 0.099 4.219 4.120 -0.000 0.000 0.297 63 V C 0.787 176.880 176.094 -0.003 0.000 1.024 63 V CA 0.477 62.738 62.300 -0.066 0.000 1.105 63 V CB 0.359 32.138 31.823 -0.074 0.000 0.938 63 V HN 0.838 nan 8.190 nan 0.000 0.482 64 E N 3.480 123.696 120.200 0.025 0.000 3.105 64 E HA 0.426 4.776 4.350 -0.000 0.000 0.198 64 E C 0.442 177.071 176.600 0.048 0.000 0.976 64 E CA 0.550 56.966 56.400 0.025 0.000 1.219 64 E CB 1.074 30.773 29.700 -0.002 0.000 1.081 64 E HN 0.998 nan 8.360 nan 0.000 0.464 65 G N 1.696 110.552 108.800 0.093 0.000 2.353 65 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.615 65 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.615 65 G C -1.173 173.786 174.900 0.099 0.000 1.280 65 G CA -0.632 44.518 45.100 0.084 0.000 1.000 65 G HN 0.115 nan 8.290 nan 0.000 0.516 66 K N -1.257 119.154 120.400 0.019 0.000 2.512 66 K HA 0.788 5.108 4.320 -0.000 0.000 0.263 66 K C -0.798 175.767 176.600 -0.057 0.000 0.966 66 K CA -1.039 55.209 56.287 -0.064 0.000 0.851 66 K CB 2.490 34.828 32.500 -0.268 0.000 1.395 66 K HN 0.624 nan 8.250 nan 0.000 0.440 67 Q N 1.116 120.879 119.800 -0.061 0.000 2.413 67 Q HA 0.383 4.723 4.340 -0.000 0.000 0.258 67 Q C 0.124 176.093 176.000 -0.051 0.000 1.037 67 Q CA 0.438 56.219 55.803 -0.036 0.000 0.764 67 Q CB 1.161 29.895 28.738 -0.008 0.000 1.217 67 Q HN 0.968 nan 8.270 nan 0.000 0.490 68 G N 3.517 112.286 108.800 -0.052 0.000 2.536 68 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 68 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 68 G C 0.232 175.076 174.900 -0.093 0.000 1.152 68 G CA 0.336 45.406 45.100 -0.051 0.000 0.970 68 G HN 0.685 nan 8.290 nan 0.000 0.549 69 D N 1.537 121.886 120.400 -0.085 0.000 2.301 69 D HA 0.409 5.049 4.640 -0.000 0.000 0.206 69 D C 1.695 177.876 176.300 -0.198 0.000 0.979 69 D CA 1.027 54.952 54.000 -0.125 0.000 0.874 69 D CB -0.166 40.604 40.800 -0.050 0.000 0.968 69 D HN 0.829 nan 8.370 nan 0.000 0.510 70 A N 0.176 122.933 122.820 -0.105 0.000 2.346 70 A HA 0.325 4.645 4.320 -0.000 0.000 0.252 70 A C -0.571 176.924 177.584 -0.148 0.000 1.089 70 A CA -0.048 51.968 52.037 -0.036 0.000 0.797 70 A CB 0.128 19.160 19.000 0.054 0.000 1.047 70 A HN 0.004 nan 8.150 nan 0.000 0.494 71 Y N -0.084 120.252 120.300 0.061 0.000 2.453 71 Y HA 0.422 4.971 4.550 -0.000 0.000 0.326 71 Y C 0.578 176.482 175.900 0.006 0.000 1.186 71 Y CA -0.258 57.861 58.100 0.032 0.000 1.200 71 Y CB 1.636 40.102 38.460 0.010 0.000 1.247 71 Y HN 0.488 nan 8.280 nan 0.000 0.482 72 K N 2.175 122.674 120.400 0.166 0.000 2.334 72 K HA 0.494 4.814 4.320 -0.000 0.000 0.265 72 K C -1.508 175.111 176.600 0.032 0.000 1.039 72 K CA -0.487 55.840 56.287 0.067 0.000 0.920 72 K CB 1.364 33.887 32.500 0.039 0.000 1.160 72 K HN 0.315 nan 8.250 nan 0.000 0.451 73 V N 3.130 123.026 119.914 -0.030 0.000 2.398 73 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 73 V C -0.385 175.631 176.094 -0.131 0.000 1.026 73 V CA -0.936 61.303 62.300 -0.100 0.000 0.868 73 V CB 1.635 33.356 31.823 -0.169 0.000 0.982 73 V HN 0.619 nan 8.190 nan 0.000 0.443 74 D N 5.035 125.364 120.400 -0.118 0.000 2.249 74 D HA 0.606 5.246 4.640 -0.000 0.000 0.246 74 D C -0.015 176.193 176.300 -0.153 0.000 1.114 74 D CA 0.141 54.067 54.000 -0.124 0.000 0.854 74 D CB 1.666 42.415 40.800 -0.085 0.000 1.132 74 D HN 0.589 nan 8.370 nan 0.000 0.461 75 I N -2.212 118.245 120.570 -0.188 0.000 3.322 75 I HA 0.690 4.860 4.170 -0.000 0.000 0.313 75 I C -1.067 174.957 176.117 -0.155 0.000 1.129 75 I CA -1.194 59.990 61.300 -0.193 0.000 0.963 75 I CB 2.100 39.924 38.000 -0.294 0.000 1.273 75 I HN -0.054 nan 8.210 nan 0.000 0.473 76 V N 2.016 121.859 119.914 -0.118 0.000 2.357 76 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 76 V C -0.994 175.073 176.094 -0.045 0.000 1.015 76 V CA -0.222 62.033 62.300 -0.074 0.000 0.827 76 V CB 0.933 32.728 31.823 -0.047 0.000 1.018 76 V HN 0.717 nan 8.190 nan 0.000 0.432 77 D N 3.889 124.271 120.400 -0.032 0.000 2.352 77 D HA 0.459 5.099 4.640 -0.000 0.000 0.245 77 D C 1.177 177.500 176.300 0.039 0.000 1.224 77 D CA 1.785 55.814 54.000 0.050 0.000 0.879 77 D CB 1.172 42.049 40.800 0.129 0.000 1.057 77 D HN 0.759 nan 8.370 nan 0.000 0.491 78 G N 4.025 112.847 108.800 0.037 0.000 3.099 78 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.331 78 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.331 78 G C 0.935 175.840 174.900 0.010 0.000 1.216 78 G CA 0.598 45.712 45.100 0.023 0.000 0.977 78 G HN 0.900 nan 8.290 nan 0.000 0.600 79 G N 0.108 108.912 108.800 0.007 0.000 3.342 79 G HA2 0.469 4.429 3.960 -0.000 0.000 0.252 79 G HA3 0.469 4.429 3.960 -0.000 0.000 0.252 79 G C 0.424 175.321 174.900 -0.005 0.000 1.011 79 G CA 1.049 46.148 45.100 -0.001 0.000 0.869 79 G HN 0.661 nan 8.290 nan 0.000 0.514 80 K N 1.739 122.138 120.400 -0.002 0.000 2.211 80 K HA 0.311 4.631 4.320 -0.000 0.000 0.275 80 K C -0.396 176.188 176.600 -0.027 0.000 1.024 80 K CA -0.316 55.966 56.287 -0.008 0.000 0.887 80 K CB 0.900 33.401 32.500 0.003 0.000 1.084 80 K HN 0.170 nan 8.250 nan 0.000 0.463 81 E N 3.583 123.762 120.200 -0.035 0.000 2.360 81 E HA 0.109 4.459 4.350 -0.000 0.000 0.269 81 E C -0.754 175.804 176.600 -0.070 0.000 1.022 81 E CA 0.178 56.545 56.400 -0.056 0.000 0.887 81 E CB 1.082 30.754 29.700 -0.046 0.000 0.990 81 E HN 0.335 nan 8.360 nan 0.000 0.426 82 K N 1.393 121.723 120.400 -0.116 0.000 2.508 82 K HA 0.381 4.701 4.320 -0.000 0.000 0.260 82 K C -1.098 175.405 176.600 -0.161 0.000 0.949 82 K CA -0.768 55.436 56.287 -0.138 0.000 0.834 82 K CB 2.339 34.715 32.500 -0.206 0.000 1.365 82 K HN 0.290 nan 8.250 nan 0.000 0.437 83 T N 2.250 116.733 114.554 -0.120 0.000 2.770 83 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 83 T C -0.093 174.546 174.700 -0.102 0.000 0.988 83 T CA -0.525 61.514 62.100 -0.101 0.000 0.957 83 T CB 0.289 69.126 68.868 -0.051 0.000 0.930 83 T HN 0.308 nan 8.240 nan 0.000 0.443 84 I N 4.173 124.664 120.570 -0.132 0.000 2.354 84 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 84 I C -0.187 175.928 176.117 -0.002 0.000 0.989 84 I CA -1.023 60.222 61.300 -0.092 0.000 1.188 84 I CB 1.336 39.204 38.000 -0.220 0.000 1.342 84 I HN 0.351 nan 8.210 nan 0.000 0.457 85 I N 7.370 127.979 120.570 0.065 0.000 2.337 85 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 85 I C -0.080 176.130 176.117 0.156 0.000 1.046 85 I CA -0.135 61.222 61.300 0.095 0.000 1.324 85 I CB 1.015 39.066 38.000 0.086 0.000 1.409 85 I HN 0.232 nan 8.210 nan 0.000 0.494 86 V N 6.688 126.711 119.914 0.181 0.000 2.891 86 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 86 V C 0.076 176.354 176.094 0.306 0.000 1.171 86 V CA -0.417 62.042 62.300 0.265 0.000 0.943 86 V CB 2.544 34.544 31.823 0.295 0.000 1.037 86 V HN 0.917 nan 8.190 nan 0.000 0.427 87 T N 3.625 118.379 114.554 0.335 0.000 2.868 87 T HA 0.568 4.918 4.350 -0.000 0.000 0.292 87 T C 1.405 176.308 174.700 0.338 0.000 1.028 87 T CA 0.211 62.505 62.100 0.323 0.000 1.059 87 T CB 1.554 70.571 68.868 0.247 0.000 0.991 87 T HN 1.517 nan 8.240 nan 0.000 0.531 88 A N 1.556 124.604 122.820 0.380 0.000 1.978 88 A HA 0.102 4.422 4.320 -0.000 0.000 0.220 88 A C 2.652 180.346 177.584 0.184 0.000 1.170 88 A CA 1.869 54.125 52.037 0.365 0.000 0.636 88 A CB -1.570 17.720 19.000 0.484 0.000 0.810 88 A HN 1.322 nan 8.150 nan 0.000 0.448 89 A N -0.919 121.925 122.820 0.040 0.000 1.997 89 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 89 A C 1.679 179.082 177.584 -0.302 0.000 1.172 89 A CA 1.650 53.569 52.037 -0.197 0.000 0.645 89 A CB -0.782 17.973 19.000 -0.408 0.000 0.813 89 A HN 0.720 nan 8.150 nan 0.000 0.454 90 H N -1.737 117.427 119.070 0.156 0.000 2.487 90 H HA 0.489 5.045 4.556 -0.000 0.000 0.290 90 H C -0.497 174.942 175.328 0.185 0.000 1.081 90 H CA -0.061 56.100 56.048 0.188 0.000 1.116 90 H CB -0.135 29.774 29.762 0.246 0.000 1.560 90 H HN 0.314 nan 8.280 nan 0.000 0.548 91 L N 1.143 122.454 121.223 0.147 0.000 2.354 91 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 91 L C -0.147 176.759 176.870 0.059 0.000 1.008 91 L CA -1.017 53.817 54.840 -0.011 0.000 0.819 91 L CB 2.161 44.017 42.059 -0.338 0.000 1.339 91 L HN -0.094 nan 8.230 nan 0.000 0.420 92 R N 1.444 121.957 120.500 0.022 0.000 2.651 92 R HA 0.465 4.805 4.340 -0.000 0.000 0.278 92 R C -0.963 175.373 176.300 0.061 0.000 1.010 92 R CA -0.941 55.243 56.100 0.141 0.000 0.896 92 R CB 2.267 32.676 30.300 0.182 0.000 1.211 92 R HN 0.568 nan 8.270 nan 0.000 0.456 93 R N 1.318 121.926 120.500 0.180 0.000 2.491 93 R HA 0.055 4.395 4.340 -0.000 0.000 0.283 93 R C 0.299 176.544 176.300 -0.093 0.000 1.072 93 R CA 0.006 56.155 56.100 0.082 0.000 1.048 93 R CB 0.797 31.178 30.300 0.136 0.000 0.983 93 R HN 0.441 nan 8.270 nan 0.000 0.450 94 Q N 2.832 122.469 119.800 -0.273 0.000 2.314 94 Q HA 0.029 4.369 4.340 -0.000 0.000 0.258 94 Q C -0.666 175.291 176.000 -0.071 0.000 0.954 94 Q CA 0.121 55.709 55.803 -0.357 0.000 0.890 94 Q CB 0.727 29.195 28.738 -0.450 0.000 1.210 94 Q HN 0.574 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.223 120.200 0.038 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.428 56.400 0.046 0.000 0.976 95 E CB 0.000 29.711 29.700 0.018 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440