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 3izr_1_r DATA FIRST_RESID 1 DATA SEQUENCE MVNVPKTKKT YCKNKECRKH TLHKVTQYKK GKDSLSAQGK RRYDRKQSGY DATA SEQUENCE GGQTKPVFHK KAKTTKKIVL KLQCQSCKHY SQHPIKRCKH FEIGGDKKGK DATA SEQUENCE GTSLF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.118 176.300 -0.304 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.229 0.000 0.988 1 M CB 0.000 32.361 32.600 -0.398 0.000 1.302 2 V N 0.944 120.624 119.914 -0.390 0.000 2.777 2 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 2 V C -0.861 175.062 176.094 -0.286 0.000 1.112 2 V CA -0.910 61.159 62.300 -0.384 0.000 0.917 2 V CB 1.191 32.649 31.823 -0.608 0.000 1.018 2 V HN 0.479 nan 8.190 nan 0.000 0.426 3 N N 2.619 121.218 118.700 -0.170 0.000 2.452 3 N HA 0.472 5.212 4.740 -0.000 0.000 0.266 3 N C -0.822 174.626 175.510 -0.103 0.000 1.175 3 N CA 0.197 53.183 53.050 -0.107 0.000 0.945 3 N CB 1.042 39.492 38.487 -0.060 0.000 1.063 3 N HN 0.723 nan 8.380 nan 0.000 0.472 4 V N 6.006 125.883 119.914 -0.061 0.000 2.482 4 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 4 V C -2.104 174.026 176.094 0.061 0.000 1.026 4 V CA -1.665 60.647 62.300 0.020 0.000 0.856 4 V CB 1.779 33.671 31.823 0.115 0.000 1.001 4 V HN 0.701 nan 8.190 nan 0.000 0.424 5 P HA 0.124 nan 4.420 nan 0.000 0.267 5 P C 0.429 177.778 177.300 0.081 0.000 1.200 5 P CA 0.075 63.212 63.100 0.062 0.000 0.772 5 P CB 0.887 32.623 31.700 0.059 0.000 0.855 6 K N 0.248 120.688 120.400 0.067 0.000 2.361 6 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 6 K C -0.012 176.623 176.600 0.059 0.000 1.039 6 K CA 0.780 57.108 56.287 0.068 0.000 1.001 6 K CB 0.317 32.848 32.500 0.052 0.000 0.795 6 K HN 0.410 nan 8.250 nan 0.000 0.495 7 T N 1.387 115.975 114.554 0.057 0.000 2.788 7 T HA 0.248 4.598 4.350 -0.000 0.000 0.296 7 T C -0.944 173.801 174.700 0.075 0.000 1.009 7 T CA -0.591 61.542 62.100 0.055 0.000 0.949 7 T CB 1.418 70.309 68.868 0.039 0.000 0.946 7 T HN -0.030 nan 8.240 nan 0.000 0.453 8 K N 2.462 122.924 120.400 0.103 0.000 2.433 8 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 8 K C -0.824 175.877 176.600 0.169 0.000 1.015 8 K CA -1.004 55.360 56.287 0.128 0.000 0.860 8 K CB 1.940 34.522 32.500 0.136 0.000 1.359 8 K HN 0.588 nan 8.250 nan 0.000 0.452 9 K N 0.778 121.299 120.400 0.202 0.000 2.183 9 K HA 0.425 4.745 4.320 -0.000 0.000 0.274 9 K C -0.903 175.865 176.600 0.280 0.000 1.009 9 K CA -0.324 56.150 56.287 0.311 0.000 0.888 9 K CB 1.790 34.498 32.500 0.347 0.000 1.078 9 K HN 0.397 nan 8.250 nan 0.000 0.459 10 T N 1.837 116.405 114.554 0.022 0.000 2.802 10 T HA 0.153 4.503 4.350 -0.000 0.000 0.311 10 T C -1.852 172.377 174.700 -0.786 0.000 1.405 10 T CA -0.704 61.115 62.100 -0.468 0.000 1.016 10 T CB 0.470 69.203 68.868 -0.225 0.000 1.352 10 T HN 0.532 nan 8.240 nan 0.000 0.498 11 Y N 1.054 120.904 120.300 -0.750 0.000 2.497 11 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 11 Y C 0.239 176.048 175.900 -0.151 0.000 1.199 11 Y CA 0.187 58.090 58.100 -0.327 0.000 1.425 11 Y CB 0.347 38.731 38.460 -0.126 0.000 1.291 11 Y HN 0.636 nan 8.280 nan 0.000 0.562 12 C N 6.897 125.810 119.300 -0.645 0.000 2.366 12 C HA 0.279 4.739 4.460 -0.000 0.000 0.345 12 C C 1.386 176.148 174.990 -0.381 0.000 1.209 12 C CA -0.735 58.083 59.018 -0.332 0.000 2.050 12 C CB 1.335 28.938 27.740 -0.229 0.000 2.359 12 C HN 1.078 nan 8.230 nan 0.000 0.527 13 K N 1.840 122.191 120.400 -0.083 0.000 2.063 13 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 13 K C 0.414 177.001 176.600 -0.022 0.000 1.039 13 K CA 0.565 56.862 56.287 0.017 0.000 0.957 13 K CB -0.239 32.273 32.500 0.021 0.000 0.764 13 K HN 0.875 nan 8.250 nan 0.000 0.447 14 N N 1.764 120.440 118.700 -0.041 0.000 2.058 14 N HA -0.156 4.584 4.740 -0.000 0.000 0.272 14 N C -0.436 175.013 175.510 -0.101 0.000 1.224 14 N CA 0.773 53.792 53.050 -0.052 0.000 0.826 14 N CB 0.184 38.667 38.487 -0.006 0.000 1.062 14 N HN 0.206 nan 8.380 nan 0.000 0.472 15 K N 0.556 120.893 120.400 -0.105 0.000 2.437 15 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 15 K C 0.587 177.104 176.600 -0.139 0.000 1.026 15 K CA -0.035 56.194 56.287 -0.096 0.000 1.153 15 K CB 0.230 32.694 32.500 -0.058 0.000 0.863 15 K HN 0.615 nan 8.250 nan 0.000 0.502 16 E N -0.281 119.782 120.200 -0.229 0.000 2.431 16 E HA 0.016 4.366 4.350 -0.000 0.000 0.200 16 E C 0.981 177.475 176.600 -0.177 0.000 0.995 16 E CA 0.328 56.581 56.400 -0.244 0.000 0.915 16 E CB -0.126 29.282 29.700 -0.487 0.000 0.930 16 E HN 0.143 nan 8.360 nan 0.000 0.496 17 C N 0.732 119.933 119.300 -0.165 0.000 2.853 17 C HA 0.317 4.777 4.460 -0.000 0.000 0.270 17 C C 0.839 175.755 174.990 -0.123 0.000 2.026 17 C CA 0.718 59.662 59.018 -0.123 0.000 1.864 17 C CB -0.312 27.358 27.740 -0.117 0.000 1.431 17 C HN 0.632 nan 8.230 nan 0.000 0.769 18 R N 1.446 121.823 120.500 -0.204 0.000 3.525 18 R HA -0.238 4.102 4.340 -0.000 0.000 0.276 18 R C -0.446 175.725 176.300 -0.215 0.000 1.116 18 R CA 1.535 57.488 56.100 -0.245 0.000 0.745 18 R CB -2.605 27.660 30.300 -0.058 0.000 1.185 18 R HN 0.780 nan 8.270 nan 0.000 0.454 19 K N -1.380 118.836 120.400 -0.306 0.000 2.571 19 K HA 0.341 4.661 4.320 -0.000 0.000 0.289 19 K C -1.319 175.255 176.600 -0.044 0.000 1.028 19 K CA -1.138 55.104 56.287 -0.075 0.000 0.895 19 K CB 0.989 33.575 32.500 0.143 0.000 1.534 19 K HN 0.216 nan 8.250 nan 0.000 0.421 20 H N -0.076 119.056 119.070 0.104 0.000 2.803 20 H HA 0.259 4.815 4.556 -0.000 0.000 0.330 20 H C -1.008 174.386 175.328 0.111 0.000 1.057 20 H CA 1.290 57.431 56.048 0.154 0.000 1.458 20 H CB 1.004 30.889 29.762 0.204 0.000 1.470 20 H HN 0.646 nan 8.280 nan 0.000 0.560 21 T N 4.049 118.818 114.554 0.358 0.000 2.786 21 T HA 0.178 4.527 4.350 -0.000 0.000 0.316 21 T C -1.499 173.332 174.700 0.219 0.000 1.503 21 T CA -0.903 61.337 62.100 0.235 0.000 1.019 21 T CB 0.728 69.641 68.868 0.074 0.000 1.415 21 T HN 0.405 nan 8.240 nan 0.000 0.496 22 L N 3.525 124.799 121.223 0.084 0.000 2.455 22 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 22 L C -0.673 176.122 176.870 -0.126 0.000 1.174 22 L CA 0.886 55.762 54.840 0.060 0.000 0.869 22 L CB -0.171 41.902 42.059 0.023 0.000 1.130 22 L HN 0.733 nan 8.230 nan 0.000 0.474 23 H N 2.649 121.729 119.070 0.018 0.000 2.894 23 H HA 0.437 4.993 4.556 -0.000 0.000 0.367 23 H C -0.973 174.343 175.328 -0.020 0.000 1.144 23 H CA -0.813 55.226 56.048 -0.014 0.000 1.180 23 H CB 1.374 31.128 29.762 -0.012 0.000 1.758 23 H HN 0.435 nan 8.280 nan 0.000 0.541 24 K N 2.816 123.244 120.400 0.047 0.000 2.293 24 K HA 0.410 4.730 4.320 -0.000 0.000 0.267 24 K C -0.982 175.617 176.600 -0.002 0.000 1.010 24 K CA -0.629 55.659 56.287 0.002 0.000 0.875 24 K CB 0.775 33.238 32.500 -0.061 0.000 1.106 24 K HN 0.354 nan 8.250 nan 0.000 0.450 25 V N 3.461 123.395 119.914 0.034 0.000 2.488 25 V HA 0.219 4.339 4.120 -0.000 0.000 0.277 25 V C 0.307 176.421 176.094 0.033 0.000 1.046 25 V CA -0.211 62.113 62.300 0.041 0.000 0.986 25 V CB 1.098 32.974 31.823 0.089 0.000 0.989 25 V HN 0.826 nan 8.190 nan 0.000 0.475 26 T N 3.733 118.302 114.554 0.024 0.000 2.956 26 T HA 0.424 4.774 4.350 -0.000 0.000 0.312 26 T C -0.734 173.987 174.700 0.035 0.000 1.151 26 T CA -0.678 61.447 62.100 0.042 0.000 1.024 26 T CB 1.637 70.547 68.868 0.069 0.000 1.140 26 T HN 0.684 nan 8.240 nan 0.000 0.473 27 Q N 2.313 122.107 119.800 -0.009 0.000 2.337 27 Q HA 0.395 4.735 4.340 -0.000 0.000 0.270 27 Q C -1.413 174.617 176.000 0.051 0.000 1.002 27 Q CA 0.406 56.181 55.803 -0.047 0.000 0.888 27 Q CB 0.273 28.965 28.738 -0.076 0.000 1.222 27 Q HN 0.598 nan 8.270 nan 0.000 0.400 28 Y N 1.559 121.823 120.300 -0.060 0.000 2.338 28 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 28 Y C -0.697 175.190 175.900 -0.021 0.000 0.968 28 Y CA -0.666 57.416 58.100 -0.031 0.000 1.123 28 Y CB 1.323 39.772 38.460 -0.018 0.000 1.165 28 Y HN 0.327 nan 8.280 nan 0.000 0.452 29 K N 4.176 124.374 120.400 -0.337 0.000 2.477 29 K HA 0.354 4.674 4.320 -0.000 0.000 0.255 29 K C -0.421 176.040 176.600 -0.233 0.000 0.952 29 K CA -0.617 55.583 56.287 -0.146 0.000 0.826 29 K CB 2.576 35.040 32.500 -0.060 0.000 1.331 29 K HN 0.749 nan 8.250 nan 0.000 0.437 30 K N 0.107 120.514 120.400 0.012 0.000 2.524 30 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 30 K C 0.417 177.029 176.600 0.021 0.000 1.340 30 K CA 0.837 57.138 56.287 0.024 0.000 0.880 30 K CB 0.467 33.054 32.500 0.146 0.000 1.616 30 K HN 0.824 nan 8.250 nan 0.000 0.457 31 G N 1.350 110.177 108.800 0.044 0.000 2.526 31 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.250 31 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.250 31 G C -1.553 173.366 174.900 0.032 0.000 1.289 31 G CA -0.348 44.769 45.100 0.029 0.000 0.947 31 G HN 0.291 nan 8.290 nan 0.000 0.517 32 K N -0.064 120.348 120.400 0.020 0.000 2.156 32 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 32 K C -1.342 175.263 176.600 0.009 0.000 0.950 32 K CA -0.735 55.562 56.287 0.016 0.000 0.849 32 K CB 1.505 34.010 32.500 0.009 0.000 1.100 32 K HN 0.584 nan 8.250 nan 0.000 0.434 33 D N -0.331 120.073 120.400 0.007 0.000 2.683 33 D HA 0.197 4.837 4.640 -0.000 0.000 0.246 33 D C -1.037 175.259 176.300 -0.008 0.000 1.238 33 D CA -0.140 53.859 54.000 -0.001 0.000 0.759 33 D CB 2.114 42.912 40.800 -0.003 0.000 1.349 33 D HN 0.436 nan 8.370 nan 0.000 0.426 34 S N 0.781 116.472 115.700 -0.015 0.000 2.585 34 S HA 0.091 4.561 4.470 -0.000 0.000 0.201 34 S C 0.445 175.024 174.600 -0.034 0.000 0.826 34 S CA 0.521 58.706 58.200 -0.024 0.000 1.552 34 S CB -0.129 63.060 63.200 -0.019 0.000 1.270 34 S HN 0.482 nan 8.310 nan 0.000 0.586 35 L N 0.882 122.087 121.223 -0.029 0.000 2.794 35 L HA -0.139 4.201 4.340 -0.000 0.000 0.442 35 L C -0.076 176.779 176.870 -0.026 0.000 0.710 35 L CA 1.686 56.505 54.840 -0.035 0.000 2.990 35 L CB -1.974 40.041 42.059 -0.072 0.000 0.803 35 L HN 0.295 nan 8.230 nan 0.000 0.711 36 S N 0.968 116.654 115.700 -0.023 0.000 2.465 36 S HA 0.666 5.136 4.470 -0.000 0.000 0.307 36 S C 0.448 175.044 174.600 -0.006 0.000 1.187 36 S CA 0.620 58.811 58.200 -0.014 0.000 1.141 36 S CB 0.227 63.418 63.200 -0.014 0.000 1.108 36 S HN 0.979 nan 8.310 nan 0.000 0.525 37 A N 3.226 126.046 122.820 0.000 0.000 3.004 37 A HA 0.325 4.645 4.320 -0.000 0.000 0.276 37 A C 0.831 178.422 177.584 0.011 0.000 1.011 37 A CA -0.336 51.704 52.037 0.004 0.000 0.550 37 A CB -0.290 18.712 19.000 0.003 0.000 1.607 37 A HN 0.446 nan 8.150 nan 0.000 0.762 38 Q N 0.201 120.008 119.800 0.012 0.000 2.181 38 Q HA -0.052 4.288 4.340 -0.000 0.000 0.205 38 Q C 1.616 177.631 176.000 0.026 0.000 0.980 38 Q CA 2.798 58.610 55.803 0.016 0.000 0.862 38 Q CB -1.120 27.624 28.738 0.010 0.000 0.905 38 Q HN 1.409 nan 8.270 nan 0.000 0.429 39 G N 1.262 110.076 108.800 0.024 0.000 2.422 39 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 39 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 39 G C 1.570 176.508 174.900 0.063 0.000 1.146 39 G CA 0.853 45.975 45.100 0.036 0.000 0.769 39 G HN 0.399 nan 8.290 nan 0.000 0.547 40 K N 0.121 120.549 120.400 0.046 0.000 2.001 40 K HA -0.018 4.302 4.320 -0.000 0.000 0.208 40 K C 2.827 179.485 176.600 0.097 0.000 1.048 40 K CA 0.729 57.056 56.287 0.065 0.000 0.932 40 K CB -0.133 32.380 32.500 0.022 0.000 0.715 40 K HN 0.156 nan 8.250 nan 0.000 0.437 41 R N 0.387 120.923 120.500 0.060 0.000 2.103 41 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 41 R C 2.237 178.572 176.300 0.059 0.000 1.142 41 R CA 1.198 57.329 56.100 0.051 0.000 0.960 41 R CB -0.323 29.995 30.300 0.029 0.000 0.858 41 R HN 0.129 nan 8.270 nan 0.000 0.439 42 R N 0.321 120.859 120.500 0.063 0.000 2.081 42 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 42 R C 2.127 178.474 176.300 0.079 0.000 1.131 42 R CA 1.474 57.610 56.100 0.061 0.000 0.960 42 R CB -1.071 29.258 30.300 0.048 0.000 0.856 42 R HN 0.412 nan 8.270 nan 0.000 0.436 43 Y N 2.839 123.143 120.300 0.008 0.000 2.145 43 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 43 Y C 1.663 177.569 175.900 0.011 0.000 1.145 43 Y CA 1.953 60.058 58.100 0.008 0.000 1.148 43 Y CB -0.078 38.384 38.460 0.004 0.000 0.981 43 Y HN 0.062 nan 8.280 nan 0.000 0.507 44 D N 0.040 120.526 120.400 0.143 0.000 2.103 44 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 44 D C 1.837 178.129 176.300 -0.013 0.000 0.978 44 D CA 1.342 55.384 54.000 0.069 0.000 0.829 44 D CB -0.463 40.406 40.800 0.115 0.000 0.981 44 D HN 0.429 nan 8.370 nan 0.000 0.464 45 R N 0.876 121.383 120.500 0.011 0.000 2.317 45 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 45 R C 1.978 178.289 176.300 0.020 0.000 0.914 45 R CA 0.063 56.170 56.100 0.011 0.000 1.060 45 R CB 0.154 30.463 30.300 0.016 0.000 1.015 45 R HN 0.235 nan 8.270 nan 0.000 0.498 46 K N 0.987 121.390 120.400 0.005 0.000 2.067 46 K HA -0.363 3.957 4.320 -0.000 0.000 0.226 46 K C 0.915 177.527 176.600 0.020 0.000 1.046 46 K CA 2.251 58.539 56.287 0.002 0.000 0.967 46 K CB -0.526 31.957 32.500 -0.029 0.000 0.749 46 K HN -0.037 nan 8.250 nan 0.000 0.456 47 Q N -0.311 119.483 119.800 -0.010 0.000 2.481 47 Q HA -0.231 4.109 4.340 -0.000 0.000 0.272 47 Q C -0.462 175.583 176.000 0.075 0.000 1.157 47 Q CA 1.011 56.830 55.803 0.028 0.000 0.935 47 Q CB -1.607 27.149 28.738 0.031 0.000 1.338 47 Q HN 0.681 nan 8.270 nan 0.000 0.494 48 S N -3.576 112.150 115.700 0.043 0.000 2.502 48 S HA 0.071 4.541 4.470 -0.000 0.000 0.256 48 S C 0.673 175.248 174.600 -0.042 0.000 1.507 48 S CA 1.018 59.235 58.200 0.028 0.000 0.888 48 S CB -1.487 61.765 63.200 0.087 0.000 1.184 48 S HN 1.922 nan 8.310 nan 0.000 0.778 49 G N 0.111 108.886 108.800 -0.042 0.000 2.148 49 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 49 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 49 G C -0.232 174.606 174.900 -0.102 0.000 0.981 49 G CA 0.397 45.444 45.100 -0.088 0.000 0.670 49 G HN 0.878 nan 8.290 nan 0.000 0.528 50 Y N 1.545 121.826 120.300 -0.032 0.000 2.531 50 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 50 Y C 1.797 177.682 175.900 -0.025 0.000 1.024 50 Y CA 0.805 58.892 58.100 -0.023 0.000 1.306 50 Y CB 1.116 39.565 38.460 -0.018 0.000 1.149 50 Y HN 0.070 nan 8.280 nan 0.000 0.527 51 G N 2.711 111.603 108.800 0.154 0.000 2.394 51 G HA2 0.185 4.145 3.960 -0.000 0.000 0.214 51 G HA3 0.185 4.145 3.960 -0.000 0.000 0.214 51 G C 1.275 176.255 174.900 0.133 0.000 1.176 51 G CA 0.661 45.820 45.100 0.100 0.000 0.786 51 G HN 1.118 nan 8.290 nan 0.000 0.533 52 G N 0.632 109.570 108.800 0.230 0.000 2.596 52 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.304 52 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.304 52 G C 0.904 175.835 174.900 0.053 0.000 1.189 52 G CA 0.608 45.794 45.100 0.143 0.000 0.986 52 G HN 0.862 nan 8.290 nan 0.000 0.548 53 Q N 0.932 120.738 119.800 0.010 0.000 2.292 53 Q HA 0.150 4.490 4.340 -0.000 0.000 0.235 53 Q C 1.343 177.344 176.000 0.002 0.000 0.910 53 Q CA 1.289 57.093 55.803 0.001 0.000 0.952 53 Q CB -0.059 28.672 28.738 -0.011 0.000 1.089 53 Q HN 0.611 nan 8.270 nan 0.000 0.431 54 T N -0.093 114.464 114.554 0.005 0.000 3.014 54 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 54 T C 0.355 175.029 174.700 -0.043 0.000 1.060 54 T CA 0.026 62.119 62.100 -0.011 0.000 1.040 54 T CB 0.228 69.094 68.868 -0.004 0.000 0.971 54 T HN 0.295 nan 8.240 nan 0.000 0.497 55 K N 2.389 122.764 120.400 -0.042 0.000 2.257 55 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 55 K C -2.643 173.939 176.600 -0.030 0.000 1.098 55 K CA -1.556 54.683 56.287 -0.080 0.000 0.943 55 K CB 1.113 33.571 32.500 -0.071 0.000 1.316 55 K HN 0.044 nan 8.250 nan 0.000 0.447 56 P HA 0.050 nan 4.420 nan 0.000 0.285 56 P C 0.726 178.009 177.300 -0.029 0.000 1.758 56 P CA -0.350 62.748 63.100 -0.005 0.000 1.278 56 P CB 0.673 32.381 31.700 0.012 0.000 1.620 57 V N -3.727 116.103 119.914 -0.141 0.000 2.407 57 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 57 V C 0.773 176.775 176.094 -0.154 0.000 1.055 57 V CA 1.132 63.296 62.300 -0.227 0.000 1.049 57 V CB -1.329 30.243 31.823 -0.418 0.000 0.662 57 V HN -0.069 nan 8.190 nan 0.000 0.455 58 F N -0.058 119.912 119.950 0.033 0.000 2.425 58 F HA 0.611 5.138 4.527 0.000 0.000 0.331 58 F C 0.598 176.449 175.800 0.085 0.000 1.085 58 F CA -0.968 57.052 58.000 0.034 0.000 1.028 58 F CB 0.756 39.759 39.000 0.005 0.000 1.177 58 F HN 0.073 nan 8.300 nan 0.000 0.487 59 H N 2.546 121.735 119.070 0.199 0.000 2.597 59 H HA 0.174 4.730 4.556 -0.001 0.000 0.370 59 H C -0.505 174.906 175.328 0.138 0.000 1.281 59 H CA -0.875 55.268 56.048 0.158 0.000 1.422 59 H CB 0.778 30.589 29.762 0.082 0.000 1.524 59 H HN 0.299 nan 8.280 nan 0.000 0.607 60 K N 2.029 122.041 120.400 -0.647 0.000 2.416 60 K HA 0.014 4.334 4.320 -0.000 0.000 0.283 60 K C -0.043 176.448 176.600 -0.181 0.000 1.037 60 K CA -0.240 55.793 56.287 -0.424 0.000 0.995 60 K CB 0.018 32.231 32.500 -0.478 0.000 0.938 60 K HN 0.724 nan 8.250 nan 0.000 0.475 61 K N 0.111 120.509 120.400 -0.003 0.000 2.576 61 K HA 0.364 4.684 4.320 -0.000 0.000 0.209 61 K C -0.405 176.261 176.600 0.109 0.000 1.049 61 K CA -0.552 55.804 56.287 0.115 0.000 1.140 61 K CB 0.741 33.308 32.500 0.110 0.000 0.871 61 K HN 0.464 nan 8.250 nan 0.000 0.479 62 A N 1.519 124.391 122.820 0.086 0.000 2.319 62 A HA 0.653 4.973 4.320 -0.000 0.000 0.310 62 A C -1.319 176.297 177.584 0.054 0.000 1.152 62 A CA -0.785 51.287 52.037 0.059 0.000 0.783 62 A CB 0.848 19.869 19.000 0.034 0.000 1.184 62 A HN 0.273 nan 8.150 nan 0.000 0.474 63 K N 0.614 121.045 120.400 0.052 0.000 2.443 63 K HA 0.665 4.984 4.320 -0.000 0.000 0.251 63 K C 0.510 177.137 176.600 0.045 0.000 0.972 63 K CA -0.243 56.071 56.287 0.044 0.000 0.833 63 K CB 1.829 34.354 32.500 0.042 0.000 1.317 63 K HN 0.516 nan 8.250 nan 0.000 0.441 64 T N -3.370 111.210 114.554 0.044 0.000 3.044 64 T HA 0.177 4.526 4.350 -0.000 0.000 0.260 64 T C 0.020 174.756 174.700 0.060 0.000 1.019 64 T CA -0.177 61.951 62.100 0.048 0.000 0.921 64 T CB 0.090 68.984 68.868 0.043 0.000 1.053 64 T HN 0.398 nan 8.240 nan 0.000 0.533 65 T N 2.126 116.715 114.554 0.058 0.000 2.881 65 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 65 T C -0.498 174.240 174.700 0.064 0.000 0.990 65 T CA -0.855 61.283 62.100 0.063 0.000 0.976 65 T CB 2.632 71.532 68.868 0.053 0.000 0.970 65 T HN 0.151 nan 8.240 nan 0.000 0.438 66 K N 1.809 122.256 120.400 0.079 0.000 2.651 66 K HA 0.684 5.004 4.320 -0.000 0.000 0.283 66 K C -0.131 176.516 176.600 0.079 0.000 1.018 66 K CA -1.088 55.246 56.287 0.080 0.000 1.127 66 K CB 0.949 33.508 32.500 0.098 0.000 1.501 66 K HN 0.329 nan 8.250 nan 0.000 0.608 67 K N 0.757 121.207 120.400 0.083 0.000 2.433 67 K HA 0.394 4.714 4.320 -0.000 0.000 0.252 67 K C -0.212 176.454 176.600 0.111 0.000 1.015 67 K CA -0.828 55.509 56.287 0.083 0.000 0.860 67 K CB 1.465 34.000 32.500 0.057 0.000 1.359 67 K HN 0.538 nan 8.250 nan 0.000 0.452 68 I N -1.196 119.452 120.570 0.131 0.000 2.892 68 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 68 I C 0.338 176.449 176.117 -0.010 0.000 1.205 68 I CA -0.440 60.946 61.300 0.143 0.000 1.409 68 I CB 0.324 38.446 38.000 0.203 0.000 1.367 68 I HN 0.299 nan 8.210 nan 0.000 0.597 69 V N 4.054 123.847 119.914 -0.201 0.000 2.786 69 V HA 0.500 4.620 4.120 -0.000 0.000 0.326 69 V C -0.575 175.398 176.094 -0.202 0.000 1.185 69 V CA -0.443 61.743 62.300 -0.190 0.000 1.355 69 V CB -0.444 31.257 31.823 -0.204 0.000 1.275 69 V HN 0.727 nan 8.190 nan 0.000 0.611 70 L N 1.485 122.643 121.223 -0.109 0.000 2.333 70 L HA 0.823 5.163 4.340 -0.000 0.000 0.263 70 L C -0.535 176.313 176.870 -0.038 0.000 1.014 70 L CA -0.966 53.822 54.840 -0.086 0.000 0.820 70 L CB 2.838 44.869 42.059 -0.047 0.000 1.352 70 L HN 0.492 nan 8.230 nan 0.000 0.421 71 K N 1.613 122.002 120.400 -0.018 0.000 2.535 71 K HA 0.690 5.010 4.320 -0.000 0.000 0.250 71 K C -1.794 174.808 176.600 0.004 0.000 0.948 71 K CA -0.740 55.549 56.287 0.002 0.000 0.796 71 K CB 2.071 34.599 32.500 0.045 0.000 1.216 71 K HN 0.199 nan 8.250 nan 0.000 0.432 72 L N 2.965 124.188 121.223 0.000 0.000 2.276 72 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 72 L C -0.496 176.420 176.870 0.077 0.000 1.024 72 L CA -0.176 54.667 54.840 0.005 0.000 0.826 72 L CB 1.426 43.433 42.059 -0.086 0.000 1.211 72 L HN 0.586 nan 8.230 nan 0.000 0.422 73 Q N 2.118 121.825 119.800 -0.155 0.000 2.325 73 Q HA 0.349 4.688 4.340 -0.000 0.000 0.262 73 Q C -0.660 175.109 176.000 -0.385 0.000 0.968 73 Q CA -0.594 54.820 55.803 -0.649 0.000 0.877 73 Q CB 2.216 30.453 28.738 -0.836 0.000 1.253 73 Q HN 0.664 nan 8.270 nan 0.000 0.448 74 C N 2.872 121.970 119.300 -0.336 0.000 2.648 74 C HA 0.048 4.508 4.460 -0.000 0.000 0.419 74 C C 0.564 175.388 174.990 -0.277 0.000 1.352 74 C CA 0.203 58.967 59.018 -0.423 0.000 1.816 74 C CB -0.108 27.402 27.740 -0.382 0.000 2.598 74 C HN 0.749 nan 8.230 nan 0.000 0.598 75 Q N 2.989 122.655 119.800 -0.223 0.000 3.135 75 Q HA 0.285 4.625 4.340 -0.000 0.000 0.344 75 Q C 0.598 176.535 176.000 -0.105 0.000 1.321 75 Q CA 0.416 56.137 55.803 -0.137 0.000 1.050 75 Q CB 0.590 29.271 28.738 -0.095 0.000 1.498 75 Q HN 0.858 nan 8.270 nan 0.000 0.503 76 S N -1.958 113.681 115.700 -0.102 0.000 2.474 76 S HA 0.022 4.492 4.470 -0.000 0.000 0.223 76 S C 0.478 175.062 174.600 -0.026 0.000 0.880 76 S CA 0.357 58.523 58.200 -0.057 0.000 1.579 76 S CB -0.529 62.643 63.200 -0.048 0.000 1.264 76 S HN 0.615 nan 8.310 nan 0.000 0.616 77 C N 0.279 119.573 119.300 -0.011 0.000 4.491 77 C HA 0.555 5.015 4.460 -0.000 0.000 0.458 77 C C 0.367 175.440 174.990 0.138 0.000 1.644 77 C CA 0.498 59.571 59.018 0.092 0.000 2.151 77 C CB -0.007 27.815 27.740 0.138 0.000 3.250 77 C HN 0.383 nan 8.230 nan 0.000 0.648 78 K N 1.868 122.285 120.400 0.028 0.000 3.419 78 K HA -0.215 4.105 4.320 -0.000 0.000 0.272 78 K C -0.060 176.439 176.600 -0.169 0.000 0.973 78 K CA 1.214 57.493 56.287 -0.013 0.000 0.749 78 K CB -1.839 30.586 32.500 -0.125 0.000 1.403 78 K HN 0.928 nan 8.250 nan 0.000 0.456 79 H N -0.246 118.963 119.070 0.231 0.000 2.348 79 H HA -0.019 4.537 4.556 -0.000 0.000 0.233 79 H C -0.135 175.227 175.328 0.058 0.000 0.889 79 H CA 0.573 56.675 56.048 0.090 0.000 1.034 79 H CB 0.097 29.862 29.762 0.005 0.000 1.393 79 H HN 0.516 nan 8.280 nan 0.000 0.422 80 Y N 1.860 122.256 120.300 0.159 0.000 2.543 80 Y HA -0.226 4.324 4.550 -0.000 0.000 0.026 80 Y C -1.715 174.196 175.900 0.019 0.000 1.737 80 Y CA -0.316 57.874 58.100 0.149 0.000 1.393 80 Y CB -1.372 37.137 38.460 0.082 0.000 2.040 80 Y HN 0.070 nan 8.280 nan 0.000 0.260 81 S N 5.318 121.109 115.700 0.151 0.000 2.526 81 S HA 0.486 4.956 4.470 -0.000 0.000 0.293 81 S C -0.841 173.677 174.600 -0.137 0.000 1.092 81 S CA -1.060 57.104 58.200 -0.060 0.000 0.980 81 S CB 1.970 65.097 63.200 -0.122 0.000 1.048 81 S HN 0.673 nan 8.310 nan 0.000 0.483 82 Q N 1.886 121.618 119.800 -0.113 0.000 2.394 82 Q HA 0.231 4.571 4.340 -0.000 0.000 0.248 82 Q C -0.426 175.521 176.000 -0.089 0.000 0.992 82 Q CA 0.097 55.835 55.803 -0.107 0.000 0.888 82 Q CB 0.375 29.084 28.738 -0.048 0.000 1.257 82 Q HN 0.624 nan 8.270 nan 0.000 0.462 83 H N 1.061 120.131 119.070 -0.000 0.000 2.525 83 H HA 0.411 4.967 4.556 -0.000 0.000 0.340 83 H C -1.691 173.641 175.328 0.006 0.000 1.168 83 H CA -1.760 54.290 56.048 0.003 0.000 1.247 83 H CB 0.549 30.319 29.762 0.013 0.000 1.568 83 H HN 0.495 nan 8.280 nan 0.000 0.536 84 P HA 0.216 nan 4.420 nan 0.000 0.276 84 P C 0.024 177.350 177.300 0.043 0.000 1.244 84 P CA -0.525 62.611 63.100 0.060 0.000 0.801 84 P CB 1.015 32.736 31.700 0.034 0.000 1.006 85 I N 0.776 121.366 120.570 0.034 0.000 2.919 85 I HA -0.061 4.109 4.170 -0.000 0.000 0.299 85 I C 0.918 177.049 176.117 0.024 0.000 1.221 85 I CA 0.963 62.282 61.300 0.032 0.000 1.424 85 I CB -0.582 37.433 38.000 0.025 0.000 1.358 85 I HN 0.322 nan 8.210 nan 0.000 0.551 86 K N 4.371 124.791 120.400 0.033 0.000 2.578 86 K HA 0.512 4.832 4.320 -0.000 0.000 0.287 86 K C -1.058 175.571 176.600 0.048 0.000 1.010 86 K CA -1.084 55.221 56.287 0.030 0.000 0.889 86 K CB 1.314 33.823 32.500 0.016 0.000 1.514 86 K HN 0.313 nan 8.250 nan 0.000 0.424 87 R N 0.812 121.337 120.500 0.041 0.000 2.207 87 R HA 0.529 4.868 4.340 -0.000 0.000 0.334 87 R C -0.940 175.395 176.300 0.058 0.000 1.013 87 R CA -0.000 56.128 56.100 0.048 0.000 0.858 87 R CB -0.201 30.119 30.300 0.034 0.000 1.094 87 R HN 0.702 nan 8.270 nan 0.000 0.457 88 C N 2.310 121.663 119.300 0.088 0.000 3.680 88 C HA 0.568 5.028 4.460 -0.000 0.000 0.341 88 C C 1.055 176.111 174.990 0.111 0.000 3.788 88 C CA -0.700 58.378 59.018 0.100 0.000 1.552 88 C CB 1.580 29.416 27.740 0.160 0.000 4.276 88 C HN 0.888 nan 8.230 nan 0.000 0.531 89 K N -1.147 119.340 120.400 0.145 0.000 2.524 89 K HA 0.283 4.602 4.320 -0.000 0.000 0.210 89 K C -0.445 176.274 176.600 0.198 0.000 1.340 89 K CA 0.441 56.821 56.287 0.155 0.000 0.880 89 K CB 0.297 32.885 32.500 0.146 0.000 1.616 89 K HN 0.791 nan 8.250 nan 0.000 0.457 90 H N -1.332 117.811 119.070 0.121 0.000 4.420 90 H HA -0.141 4.415 4.556 -0.000 0.000 0.258 90 H C -1.852 173.614 175.328 0.230 0.000 0.716 90 H CA 0.430 56.559 56.048 0.135 0.000 1.193 90 H CB -0.688 29.119 29.762 0.075 0.000 1.232 90 H HN 0.140 nan 8.280 nan 0.000 0.332 91 F N 1.041 120.798 119.950 -0.322 0.000 2.648 91 F HA 0.264 4.790 4.527 -0.000 0.000 0.312 91 F C -1.231 174.368 175.800 -0.335 0.000 1.028 91 F CA -0.353 57.503 58.000 -0.239 0.000 1.035 91 F CB 0.859 39.841 39.000 -0.029 0.000 1.278 91 F HN 0.618 nan 8.300 nan 0.000 0.508 92 E N 5.424 125.381 120.200 -0.404 0.000 2.204 92 E HA 0.784 5.134 4.350 -0.000 0.000 0.276 92 E C -1.183 175.434 176.600 0.030 0.000 0.974 92 E CA -0.749 55.564 56.400 -0.145 0.000 0.815 92 E CB 2.744 32.332 29.700 -0.188 0.000 1.119 92 E HN 0.545 nan 8.360 nan 0.000 0.393 93 I N -0.252 120.388 120.570 0.117 0.000 3.149 93 I HA 0.507 4.677 4.170 -0.000 0.000 0.310 93 I C -0.054 176.114 176.117 0.085 0.000 1.343 93 I CA -0.221 61.157 61.300 0.129 0.000 0.955 93 I CB 2.250 40.383 38.000 0.222 0.000 1.309 93 I HN 0.633 nan 8.210 nan 0.000 0.478 94 G N 0.785 109.626 108.800 0.068 0.000 4.275 94 G HA2 0.406 4.366 3.960 -0.000 0.000 0.153 94 G HA3 0.406 4.366 3.960 -0.000 0.000 0.153 94 G C 0.659 175.582 174.900 0.039 0.000 0.977 94 G CA 0.313 45.442 45.100 0.048 0.000 0.809 94 G HN 1.679 nan 8.290 nan 0.000 0.528 95 G N 1.516 110.341 108.800 0.042 0.000 2.143 95 G HA2 0.110 4.070 3.960 -0.000 0.000 0.175 95 G HA3 0.110 4.070 3.960 -0.000 0.000 0.175 95 G C 0.315 175.232 174.900 0.029 0.000 1.004 95 G CA 0.839 45.959 45.100 0.033 0.000 0.671 95 G HN 1.831 nan 8.290 nan 0.000 0.512 96 D N -0.404 120.015 120.400 0.031 0.000 3.364 96 D HA -0.279 4.361 4.640 -0.000 0.000 0.237 96 D C 0.012 176.319 176.300 0.012 0.000 1.750 96 D CA 1.382 55.394 54.000 0.020 0.000 1.121 96 D CB -1.148 39.665 40.800 0.022 0.000 0.767 96 D HN 1.554 nan 8.370 nan 0.000 0.926 97 K N -0.623 119.781 120.400 0.006 0.000 3.916 97 K HA -0.071 4.249 4.320 -0.000 0.000 0.930 97 K C 0.134 176.734 176.600 -0.000 0.000 1.279 97 K CA 0.979 57.269 56.287 0.005 0.000 1.337 97 K CB -1.078 31.426 32.500 0.008 0.000 2.888 97 K HN 0.708 nan 8.250 nan 0.000 0.222 98 K N 0.534 120.932 120.400 -0.005 0.000 2.645 98 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 98 K C 0.580 177.172 176.600 -0.013 0.000 1.653 98 K CA 0.698 56.981 56.287 -0.006 0.000 1.138 98 K CB 1.068 33.568 32.500 -0.001 0.000 1.515 98 K HN 0.897 nan 8.250 nan 0.000 0.592 99 G N 3.487 112.279 108.800 -0.013 0.000 2.291 99 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.271 99 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.271 99 G C -0.465 174.429 174.900 -0.010 0.000 1.099 99 G CA 0.542 45.633 45.100 -0.015 0.000 0.919 99 G HN 0.206 nan 8.290 nan 0.000 0.496 100 K N 0.755 121.151 120.400 -0.006 0.000 2.419 100 K HA 0.398 4.717 4.320 -0.000 0.000 0.282 100 K C 0.680 177.278 176.600 -0.003 0.000 1.056 100 K CA 0.613 56.898 56.287 -0.003 0.000 1.035 100 K CB 0.208 32.707 32.500 -0.001 0.000 0.921 100 K HN 0.636 nan 8.250 nan 0.000 0.472 101 G N 2.416 111.215 108.800 -0.003 0.000 2.379 101 G HA2 0.412 4.372 3.960 -0.000 0.000 0.327 101 G HA3 0.412 4.372 3.960 -0.000 0.000 0.327 101 G C -0.861 174.039 174.900 -0.001 0.000 1.145 101 G CA -0.374 44.724 45.100 -0.002 0.000 0.905 101 G HN 0.628 nan 8.290 nan 0.000 0.466 102 T N -1.090 113.463 114.554 -0.001 0.000 2.838 102 T HA 0.765 5.114 4.350 -0.000 0.000 0.292 102 T C -0.171 174.529 174.700 -0.001 0.000 1.113 102 T CA 0.224 62.323 62.100 -0.001 0.000 1.008 102 T CB 1.460 70.328 68.868 -0.001 0.000 1.259 102 T HN 1.195 nan 8.240 nan 0.000 0.520 103 S N 0.099 115.799 115.700 -0.001 0.000 2.532 103 S HA 0.796 5.266 4.470 -0.000 0.000 0.299 103 S C 0.618 175.217 174.600 -0.001 0.000 1.105 103 S CA -0.132 58.068 58.200 -0.001 0.000 1.018 103 S CB 0.910 nan 63.200 nan 0.000 1.021 103 S HN 1.400 nan 8.310 nan 0.000 0.483 104 L N 1.047 122.270 121.223 -0.000 0.000 2.586 104 L HA 0.896 5.236 4.340 -0.000 0.000 0.204 104 L C 1.051 177.921 176.870 0.000 0.000 1.053 104 L CA 1.261 56.101 54.840 -0.000 0.000 0.856 104 L CB -1.273 nan 42.059 nan 0.000 1.192 104 L HN 1.390 nan 8.230 nan 0.000 0.484 105 F N 0.000 119.950 119.950 0.000 0.000 2.286 105 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 105 F CA 0.000 58.000 58.000 0.000 0.000 1.383 105 F CB 0.000 nan 39.000 nan 0.000 1.145 105 F HN 0.000 nan 8.300 nan 0.000 0.574