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 3ofx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 0.000 176.132 176.300 -0.280 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 R N 2.048 122.379 120.500 -0.282 0.000 2.649 2 R HA 0.475 4.815 4.340 -0.001 0.000 0.270 2 R C -0.192 175.707 176.300 -0.670 0.000 1.105 2 R CA -0.265 55.547 56.100 -0.480 0.000 1.193 2 R CB 0.714 30.750 30.300 -0.440 0.000 1.120 2 R HN 0.604 nan 8.270 nan 0.000 0.561 3 H N -0.021 118.781 119.070 -0.447 0.000 2.585 3 H HA 0.385 4.941 4.556 -0.001 0.000 0.338 3 H C -0.802 174.122 175.328 -0.674 0.000 1.295 3 H CA -0.163 55.691 56.048 -0.323 0.000 1.356 3 H CB 1.047 30.752 29.762 -0.095 0.000 1.736 3 H HN 0.415 nan 8.280 nan 0.000 0.629 4 Y N -0.893 119.525 120.300 0.197 0.000 2.573 4 Y HA 0.105 4.654 4.550 -0.001 0.000 0.328 4 Y C -0.389 175.585 175.900 0.123 0.000 1.170 4 Y CA -0.762 57.411 58.100 0.123 0.000 1.078 4 Y CB 1.631 40.141 38.460 0.083 0.000 1.341 4 Y HN 0.555 nan 8.280 nan 0.000 0.459 5 E N 3.416 123.781 120.200 0.275 0.000 2.102 5 E HA 0.610 4.959 4.350 -0.001 0.000 0.263 5 E C -1.424 175.282 176.600 0.175 0.000 0.894 5 E CA -0.210 56.309 56.400 0.198 0.000 0.746 5 E CB 0.598 30.392 29.700 0.156 0.000 1.129 5 E HN 0.531 nan 8.360 nan 0.000 0.416 6 I N 4.162 124.830 120.570 0.163 0.000 2.412 6 I HA 0.389 4.559 4.170 -0.001 0.000 0.296 6 I C -0.699 175.473 176.117 0.091 0.000 0.987 6 I CA -1.100 60.284 61.300 0.141 0.000 1.180 6 I CB 1.949 40.054 38.000 0.176 0.000 1.340 6 I HN 0.273 nan 8.210 nan 0.000 0.455 7 V N 8.118 128.051 119.914 0.032 0.000 2.555 7 V HA 0.455 4.575 4.120 -0.001 0.000 0.283 7 V C -1.186 174.804 176.094 -0.173 0.000 1.020 7 V CA -0.371 61.848 62.300 -0.136 0.000 0.883 7 V CB 0.942 32.669 31.823 -0.161 0.000 1.030 7 V HN 0.565 nan 8.190 nan 0.000 0.448 8 F N 5.544 125.279 119.950 -0.357 0.000 2.458 8 F HA 0.905 5.432 4.527 -0.000 0.000 0.330 8 F C -0.243 175.322 175.800 -0.393 0.000 1.082 8 F CA -1.136 56.583 58.000 -0.469 0.000 0.995 8 F CB 1.722 40.274 39.000 -0.746 0.000 1.170 8 F HN 0.480 nan 8.300 nan 0.000 0.478 9 M N 2.828 122.224 119.600 -0.340 0.000 2.456 9 M HA 0.837 5.317 4.480 -0.001 0.000 0.324 9 M C -1.635 174.568 176.300 -0.163 0.000 1.124 9 M CA -0.957 54.082 55.300 -0.436 0.000 0.959 9 M CB 1.944 34.081 32.600 -0.771 0.000 1.692 9 M HN 0.495 nan 8.290 nan 0.000 0.444 10 V N 0.197 120.063 119.914 -0.080 0.000 3.019 10 V HA 0.371 4.491 4.120 -0.001 0.000 0.317 10 V C -0.595 175.542 176.094 0.071 0.000 1.094 10 V CA -0.784 61.539 62.300 0.038 0.000 1.000 10 V CB 2.016 33.882 31.823 0.072 0.000 1.060 10 V HN 0.940 nan 8.190 nan 0.000 0.443 11 H N 4.336 123.405 119.070 -0.003 0.000 2.767 11 H HA 0.181 4.737 4.556 -0.001 0.000 0.316 11 H C -1.508 173.829 175.328 0.015 0.000 1.059 11 H CA -1.621 54.426 56.048 -0.001 0.000 1.461 11 H CB 1.638 31.396 29.762 -0.008 0.000 1.475 11 H HN 0.377 nan 8.280 nan 0.000 0.531 12 P HA -0.198 nan 4.420 nan 0.000 0.222 12 P C 0.466 177.867 177.300 0.170 0.000 1.142 12 P CA 1.076 64.319 63.100 0.239 0.000 0.788 12 P CB 0.445 32.254 31.700 0.182 0.000 0.767 13 D N -1.086 119.385 120.400 0.118 0.000 2.271 13 D HA -0.049 4.590 4.640 -0.001 0.000 0.206 13 D C 1.665 177.871 176.300 -0.157 0.000 0.967 13 D CA 0.900 54.788 54.000 -0.186 0.000 0.867 13 D CB -0.011 40.427 40.800 -0.603 0.000 0.960 13 D HN 0.079 nan 8.370 nan 0.000 0.509 14 Q N 0.044 119.777 119.800 -0.112 0.000 2.172 14 Q HA 0.117 4.457 4.340 -0.001 0.000 0.217 14 Q C 1.083 177.065 176.000 -0.030 0.000 0.832 14 Q CA -0.039 55.725 55.803 -0.066 0.000 1.010 14 Q CB 0.499 29.207 28.738 -0.050 0.000 1.133 14 Q HN -0.052 nan 8.270 nan 0.000 0.489 15 S N 0.215 115.911 115.700 -0.007 0.000 2.595 15 S HA -0.092 4.378 4.470 -0.001 0.000 0.235 15 S C 0.633 175.165 174.600 -0.113 0.000 0.974 15 S CA 0.780 58.953 58.200 -0.044 0.000 0.942 15 S CB 0.288 63.551 63.200 0.106 0.000 0.766 15 S HN 0.305 nan 8.310 nan 0.000 0.536 16 E N -0.096 120.066 120.200 -0.065 0.000 2.476 16 E HA 0.215 4.564 4.350 -0.001 0.000 0.199 16 E C 1.475 178.038 176.600 -0.062 0.000 1.021 16 E CA 0.029 56.398 56.400 -0.053 0.000 0.907 16 E CB -0.038 29.648 29.700 -0.023 0.000 0.974 16 E HN 0.219 nan 8.360 nan 0.000 0.489 17 Q N 0.631 120.390 119.800 -0.070 0.000 2.280 17 Q HA 0.111 4.451 4.340 -0.001 0.000 0.202 17 Q C 1.263 177.217 176.000 -0.076 0.000 0.903 17 Q CA 0.129 55.895 55.803 -0.061 0.000 0.948 17 Q CB 0.535 29.246 28.738 -0.046 0.000 1.058 17 Q HN 0.220 nan 8.270 nan 0.000 0.493 18 V N 1.611 121.456 119.914 -0.114 0.000 2.283 18 V HA -0.138 3.981 4.120 -0.001 0.000 0.243 18 V C -0.650 175.410 176.094 -0.058 0.000 1.039 18 V CA 1.658 63.890 62.300 -0.113 0.000 1.016 18 V CB -1.739 29.870 31.823 -0.358 0.000 0.650 18 V HN 0.272 nan 8.190 nan 0.000 0.449 19 P HA -0.203 nan 4.420 nan 0.000 0.213 19 P C 1.893 179.168 177.300 -0.041 0.000 1.170 19 P CA 2.413 65.503 63.100 -0.016 0.000 0.902 19 P CB -0.473 31.222 31.700 -0.008 0.000 0.789 20 G N 0.136 108.901 108.800 -0.059 0.000 2.556 20 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.220 20 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.220 20 G C 1.754 176.561 174.900 -0.156 0.000 1.156 20 G CA 1.863 46.913 45.100 -0.084 0.000 0.766 20 G HN 0.214 nan 8.290 nan 0.000 0.583 21 M N -0.240 119.233 119.600 -0.212 0.000 2.082 21 M HA -0.075 4.404 4.480 -0.001 0.000 0.258 21 M C 2.550 178.498 176.300 -0.588 0.000 1.069 21 M CA 1.356 56.363 55.300 -0.488 0.000 1.102 21 M CB -0.424 31.934 32.600 -0.402 0.000 1.336 21 M HN 0.255 nan 8.290 nan 0.000 0.404 22 I N 0.007 120.467 120.570 -0.184 0.000 2.127 22 I HA -0.298 3.871 4.170 -0.001 0.000 0.241 22 I C 2.440 178.534 176.117 -0.039 0.000 1.075 22 I CA 1.626 62.923 61.300 -0.004 0.000 1.334 22 I CB -0.692 37.366 38.000 0.096 0.000 1.040 22 I HN 0.273 nan 8.210 nan 0.000 0.405 23 E N 1.343 121.510 120.200 -0.056 0.000 2.068 23 E HA -0.303 4.046 4.350 -0.001 0.000 0.207 23 E C 2.218 178.781 176.600 -0.062 0.000 1.032 23 E CA 1.923 58.297 56.400 -0.042 0.000 0.839 23 E CB -0.224 29.448 29.700 -0.046 0.000 0.758 23 E HN 0.189 nan 8.360 nan 0.000 0.457 24 R N -0.574 119.838 120.500 -0.147 0.000 2.103 24 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 24 R C 2.623 178.911 176.300 -0.019 0.000 1.132 24 R CA 2.246 58.266 56.100 -0.134 0.000 0.925 24 R CB -1.325 28.825 30.300 -0.250 0.000 0.842 24 R HN 0.472 nan 8.270 nan 0.000 0.430 25 Y N 0.278 120.553 120.300 -0.042 0.000 2.069 25 Y HA -0.331 4.219 4.550 -0.001 0.000 0.278 25 Y C 2.730 178.611 175.900 -0.030 0.000 1.175 25 Y CA 1.283 59.347 58.100 -0.059 0.000 1.134 25 Y CB -0.903 37.529 38.460 -0.046 0.000 0.965 25 Y HN 0.359 nan 8.280 nan 0.000 0.498 26 T N -1.331 113.319 114.554 0.160 0.000 2.652 26 T HA -0.277 4.072 4.350 -0.001 0.000 0.267 26 T C 2.034 176.766 174.700 0.052 0.000 1.039 26 T CA 1.183 63.340 62.100 0.094 0.000 1.153 26 T CB -0.956 67.958 68.868 0.078 0.000 0.863 26 T HN 0.388 nan 8.240 nan 0.000 0.428 27 A N 1.826 124.667 122.820 0.035 0.000 2.032 27 A HA 0.187 4.507 4.320 -0.001 0.000 0.221 27 A C 2.683 180.275 177.584 0.013 0.000 1.165 27 A CA 2.035 54.082 52.037 0.016 0.000 0.645 27 A CB -1.211 17.790 19.000 0.002 0.000 0.807 27 A HN 0.843 nan 8.150 nan 0.000 0.453 28 A N -1.207 121.628 122.820 0.025 0.000 2.030 28 A HA 0.246 4.566 4.320 -0.001 0.000 0.215 28 A C 1.907 179.488 177.584 -0.004 0.000 1.164 28 A CA 1.092 53.132 52.037 0.006 0.000 0.697 28 A CB -0.295 18.710 19.000 0.008 0.000 0.827 28 A HN 0.382 nan 8.150 nan 0.000 0.457 29 I N 0.354 120.932 120.570 0.012 0.000 2.277 29 I HA -0.143 4.027 4.170 -0.001 0.000 0.243 29 I C 2.726 178.845 176.117 0.004 0.000 1.094 29 I CA 2.009 63.313 61.300 0.006 0.000 1.393 29 I CB -0.264 37.748 38.000 0.020 0.000 1.078 29 I HN 0.455 nan 8.210 nan 0.000 0.417 30 T N -2.150 112.409 114.554 0.009 0.000 2.951 30 T HA -0.023 4.327 4.350 -0.001 0.000 0.268 30 T C 2.029 176.731 174.700 0.003 0.000 1.073 30 T CA 0.876 62.980 62.100 0.007 0.000 1.134 30 T CB -1.062 67.813 68.868 0.013 0.000 0.884 30 T HN 0.360 nan 8.240 nan 0.000 0.479 31 G N 1.037 109.837 108.800 0.001 0.000 2.484 31 G HA2 0.244 4.204 3.960 -0.001 0.000 0.218 31 G HA3 0.244 4.204 3.960 -0.001 0.000 0.218 31 G C 1.289 176.185 174.900 -0.007 0.000 1.130 31 G CA 0.304 45.402 45.100 -0.004 0.000 0.784 31 G HN 0.746 nan 8.290 nan 0.000 0.543 32 A N 0.015 122.830 122.820 -0.008 0.000 2.577 32 A HA 0.481 4.801 4.320 -0.001 0.000 0.280 32 A C 0.832 178.414 177.584 -0.004 0.000 1.331 32 A CA 0.292 52.323 52.037 -0.010 0.000 0.935 32 A CB -0.330 18.661 19.000 -0.015 0.000 1.082 32 A HN 0.367 nan 8.150 nan 0.000 0.525 33 E N -1.458 118.741 120.200 -0.001 0.000 2.883 33 E HA -0.210 4.140 4.350 -0.001 0.000 0.271 33 E C 0.781 177.383 176.600 0.003 0.000 1.049 33 E CA 0.542 56.944 56.400 0.003 0.000 0.817 33 E CB -1.692 28.011 29.700 0.004 0.000 1.407 33 E HN 0.776 nan 8.360 nan 0.000 0.434 34 G N 0.745 109.544 108.800 -0.001 0.000 2.522 34 G HA2 0.546 4.506 3.960 -0.001 0.000 0.304 34 G HA3 0.546 4.506 3.960 -0.001 0.000 0.304 34 G C -0.321 174.567 174.900 -0.020 0.000 1.210 34 G CA -0.461 44.635 45.100 -0.008 0.000 0.960 34 G HN 0.060 nan 8.290 nan 0.000 0.497 35 K N -0.647 119.715 120.400 -0.064 0.000 2.542 35 K HA 0.445 4.765 4.320 -0.001 0.000 0.259 35 K C -0.672 175.778 176.600 -0.250 0.000 0.932 35 K CA -0.826 55.395 56.287 -0.110 0.000 0.820 35 K CB 2.209 34.664 32.500 -0.074 0.000 1.345 35 K HN 0.639 nan 8.250 nan 0.000 0.432 36 I N -0.840 119.640 120.570 -0.149 0.000 2.532 36 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 36 I C -0.201 175.845 176.117 -0.117 0.000 1.014 36 I CA -0.443 60.788 61.300 -0.115 0.000 1.340 36 I CB 0.764 38.778 38.000 0.024 0.000 1.422 36 I HN 0.754 nan 8.210 nan 0.000 0.528 37 H N 3.251 122.386 119.070 0.108 0.000 3.058 37 H HA 0.371 4.927 4.556 -0.001 0.000 0.266 37 H C -0.097 175.283 175.328 0.086 0.000 1.135 37 H CA -0.548 55.554 56.048 0.089 0.000 1.174 37 H CB 0.797 30.609 29.762 0.083 0.000 1.581 37 H HN 0.636 nan 8.280 nan 0.000 0.553 38 R N 0.884 121.499 120.500 0.193 0.000 2.728 38 R HA 0.456 4.795 4.340 -0.001 0.000 0.274 38 R C -2.715 173.675 176.300 0.150 0.000 1.032 38 R CA -0.864 55.335 56.100 0.164 0.000 0.866 38 R CB 1.192 31.594 30.300 0.170 0.000 1.263 38 R HN 0.009 nan 8.270 nan 0.000 0.475 39 L N 1.750 123.064 121.223 0.152 0.000 2.902 39 L HA 0.402 4.742 4.340 -0.001 0.000 0.261 39 L C -1.851 175.120 176.870 0.167 0.000 0.928 39 L CA -0.058 54.868 54.840 0.144 0.000 1.024 39 L CB 2.008 44.145 42.059 0.129 0.000 1.629 39 L HN 0.893 nan 8.230 nan 0.000 0.478 40 E N 3.064 123.366 120.200 0.170 0.000 2.361 40 E HA 0.208 4.557 4.350 -0.001 0.000 0.270 40 E C -1.361 175.332 176.600 0.155 0.000 0.911 40 E CA -0.607 55.977 56.400 0.306 0.000 0.818 40 E CB 2.102 32.233 29.700 0.718 0.000 1.332 40 E HN 0.416 nan 8.360 nan 0.000 0.402 41 D N 3.012 123.530 120.400 0.198 0.000 2.619 41 D HA 0.054 4.693 4.640 -0.001 0.000 0.224 41 D C 0.154 176.579 176.300 0.208 0.000 1.133 41 D CA -0.468 53.608 54.000 0.127 0.000 1.017 41 D CB 0.065 40.961 40.800 0.160 0.000 1.077 41 D HN 0.445 nan 8.370 nan 0.000 0.503 42 W N 2.743 124.007 121.300 -0.060 0.000 2.662 42 W HA 0.167 4.826 4.660 -0.001 0.000 0.249 42 W C 1.548 177.948 176.519 -0.198 0.000 1.251 42 W CA 0.161 57.443 57.345 -0.105 0.000 1.277 42 W CB -1.551 27.848 29.460 -0.102 0.000 1.140 42 W HN 0.404 nan 8.180 nan 0.000 0.645 43 G N 0.931 109.606 108.800 -0.208 0.000 2.668 43 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.266 43 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.266 43 G C 0.121 174.732 174.900 -0.483 0.000 1.328 43 G CA -0.271 44.404 45.100 -0.707 0.000 0.911 43 G HN 0.262 nan 8.290 nan 0.000 0.567 44 R N 0.173 120.479 120.500 -0.324 0.000 2.504 44 R HA 0.279 4.619 4.340 -0.001 0.000 0.291 44 R C 0.955 177.268 176.300 0.022 0.000 0.974 44 R CA 0.998 57.074 56.100 -0.039 0.000 1.077 44 R CB 0.270 30.591 30.300 0.035 0.000 0.926 44 R HN 0.682 nan 8.270 nan 0.000 0.407 45 R N 2.531 123.100 120.500 0.116 0.000 2.564 45 R HA 0.099 4.439 4.340 -0.001 0.000 0.284 45 R C -1.173 175.194 176.300 0.112 0.000 1.031 45 R CA -0.892 55.253 56.100 0.076 0.000 0.904 45 R CB 1.543 31.832 30.300 -0.017 0.000 1.199 45 R HN 0.536 nan 8.270 nan 0.000 0.443 46 Q N 3.289 123.117 119.800 0.047 0.000 2.349 46 Q HA 0.123 4.462 4.340 -0.001 0.000 0.287 46 Q C -0.746 175.282 176.000 0.047 0.000 1.044 46 Q CA 0.327 56.162 55.803 0.055 0.000 0.918 46 Q CB 0.709 29.456 28.738 0.015 0.000 1.242 46 Q HN 0.550 nan 8.270 nan 0.000 0.405 47 L N 2.746 124.002 121.223 0.055 0.000 2.454 47 L HA 0.405 4.745 4.340 -0.001 0.000 0.256 47 L C 0.989 177.806 176.870 -0.089 0.000 1.136 47 L CA -0.150 54.679 54.840 -0.018 0.000 0.804 47 L CB 0.551 42.567 42.059 -0.073 0.000 1.181 47 L HN 0.906 nan 8.230 nan 0.000 0.469 48 A N 0.593 123.292 122.820 -0.203 0.000 1.930 48 A HA 0.034 4.354 4.320 -0.001 0.000 0.215 48 A C 0.339 177.899 177.584 -0.040 0.000 1.176 48 A CA 1.014 52.974 52.037 -0.129 0.000 0.632 48 A CB -0.169 18.765 19.000 -0.110 0.000 0.819 48 A HN 0.703 nan 8.150 nan 0.000 0.445 49 Y N -4.686 115.643 120.300 0.049 0.000 2.644 49 Y HA 0.669 5.218 4.550 -0.001 0.000 0.338 49 Y C -3.146 172.796 175.900 0.069 0.000 1.119 49 Y CA -3.159 54.967 58.100 0.044 0.000 1.060 49 Y CB 0.567 39.048 38.460 0.034 0.000 1.294 49 Y HN -0.188 nan 8.280 nan 0.000 0.472 50 P HA 0.234 nan 4.420 nan 0.000 0.230 50 P C -0.390 177.076 177.300 0.276 0.000 1.791 50 P CA 0.205 63.467 63.100 0.270 0.000 1.020 50 P CB -0.213 31.629 31.700 0.236 0.000 1.977 51 I N 2.060 122.827 120.570 0.329 0.000 2.742 51 I HA -0.120 4.050 4.170 -0.001 0.000 0.287 51 I C 1.043 177.215 176.117 0.092 0.000 1.186 51 I CA 0.755 62.224 61.300 0.282 0.000 1.417 51 I CB 0.002 38.168 38.000 0.276 0.000 1.377 51 I HN 0.335 nan 8.210 nan 0.000 0.556 52 N N 4.599 123.337 118.700 0.063 0.000 2.909 52 N HA -0.256 4.484 4.740 -0.001 0.000 0.242 52 N C -0.198 175.300 175.510 -0.020 0.000 0.975 52 N CA 1.474 54.527 53.050 0.006 0.000 0.921 52 N CB -0.671 37.800 38.487 -0.026 0.000 1.112 52 N HN 0.787 nan 8.380 nan 0.000 0.581 53 K N -0.921 119.480 120.400 0.001 0.000 7.654 53 K HA -0.076 4.244 4.320 -0.001 0.000 0.627 53 K C -0.662 175.884 176.600 -0.090 0.000 2.541 53 K CA 0.440 56.714 56.287 -0.022 0.000 1.972 53 K CB -0.674 31.811 32.500 -0.026 0.000 2.454 53 K HN 0.330 nan 8.250 nan 0.000 0.316 54 L N 3.563 124.702 121.223 -0.141 0.000 2.826 54 L HA -0.192 4.148 4.340 -0.001 0.000 0.520 54 L C 0.182 176.884 176.870 -0.281 0.000 1.002 54 L CA 1.430 56.070 54.840 -0.334 0.000 1.275 54 L CB -0.614 41.302 42.059 -0.238 0.000 1.319 54 L HN 0.909 nan 8.230 nan 0.000 0.648 55 H N 6.531 125.599 119.070 -0.003 0.000 2.639 55 H HA 0.456 5.012 4.556 -0.001 0.000 0.373 55 H C 0.364 175.692 175.328 -0.000 0.000 1.372 55 H CA 0.052 56.098 56.048 -0.003 0.000 1.448 55 H CB 0.446 30.213 29.762 0.008 0.000 1.544 55 H HN 0.434 nan 8.280 nan 0.000 0.615 56 K N -0.861 119.619 120.400 0.133 0.000 6.365 56 K HA 0.076 4.396 4.320 -0.001 0.000 0.786 56 K C -1.450 175.190 176.600 0.066 0.000 2.401 56 K CA 0.572 56.920 56.287 0.102 0.000 1.752 56 K CB -0.781 31.775 32.500 0.093 0.000 2.498 56 K HN 1.018 nan 8.250 nan 0.000 0.213 57 A N 2.959 125.848 122.820 0.114 0.000 2.520 57 A HA 0.450 4.770 4.320 -0.001 0.000 0.298 57 A C -1.413 176.243 177.584 0.119 0.000 1.051 57 A CA -0.641 51.424 52.037 0.047 0.000 0.690 57 A CB 1.185 20.112 19.000 -0.122 0.000 1.281 57 A HN 0.711 nan 8.150 nan 0.000 0.402 58 H N 1.585 120.651 119.070 -0.008 0.000 3.157 58 H HA 0.398 4.954 4.556 -0.001 0.000 0.260 58 H C -0.882 174.375 175.328 -0.118 0.000 1.232 58 H CA 0.648 56.702 56.048 0.010 0.000 1.488 58 H CB -0.350 29.411 29.762 -0.001 0.000 1.548 58 H HN 0.548 nan 8.280 nan 0.000 0.487 59 Y N 3.082 123.297 120.300 -0.141 0.000 2.379 59 Y HA 0.285 4.835 4.550 -0.001 0.000 0.337 59 Y C 0.036 175.614 175.900 -0.538 0.000 1.238 59 Y CA -0.166 57.737 58.100 -0.327 0.000 1.405 59 Y CB 1.005 39.322 38.460 -0.237 0.000 1.310 59 Y HN 0.303 nan 8.280 nan 0.000 0.569 60 V N 4.636 124.086 119.914 -0.773 0.000 2.653 60 V HA 0.177 4.297 4.120 -0.001 0.000 0.298 60 V C -1.037 174.542 176.094 -0.858 0.000 1.097 60 V CA -0.808 60.978 62.300 -0.855 0.000 0.908 60 V CB 1.754 33.045 31.823 -0.888 0.000 1.024 60 V HN 0.494 nan 8.190 nan 0.000 0.435 61 L N 4.415 125.179 121.223 -0.766 0.000 2.421 61 L HA 0.625 4.964 4.340 -0.001 0.000 0.263 61 L C 0.420 177.257 176.870 -0.055 0.000 1.122 61 L CA 0.541 55.147 54.840 -0.390 0.000 0.804 61 L CB 1.635 43.584 42.059 -0.183 0.000 1.150 61 L HN 0.800 nan 8.230 nan 0.000 0.457 62 M N 1.585 121.224 119.600 0.065 0.000 2.818 62 M HA 0.385 4.864 4.480 -0.001 0.000 0.207 62 M C -0.499 175.897 176.300 0.160 0.000 1.874 62 M CA 0.219 55.609 55.300 0.151 0.000 1.238 62 M CB 0.078 32.803 32.600 0.209 0.000 1.287 62 M HN 0.684 nan 8.290 nan 0.000 0.592 63 N N 0.125 118.928 118.700 0.171 0.000 2.402 63 N HA -0.079 4.660 4.740 -0.001 0.000 0.292 63 N C -1.774 173.850 175.510 0.190 0.000 1.488 63 N CA 0.497 53.660 53.050 0.189 0.000 0.667 63 N CB -0.414 38.181 38.487 0.179 0.000 0.954 63 N HN 0.232 nan 8.380 nan 0.000 0.478 64 V N 1.278 121.323 119.914 0.219 0.000 2.971 64 V HA 0.410 4.530 4.120 -0.001 0.000 0.309 64 V C -0.303 175.920 176.094 0.216 0.000 1.130 64 V CA -0.785 61.614 62.300 0.165 0.000 0.964 64 V CB 2.238 34.147 31.823 0.143 0.000 1.029 64 V HN 0.527 nan 8.190 nan 0.000 0.427 65 E N 3.031 123.293 120.200 0.104 0.000 2.073 65 E HA 0.730 5.079 4.350 -0.001 0.000 0.269 65 E C -0.691 175.927 176.600 0.030 0.000 0.917 65 E CA -0.230 56.221 56.400 0.085 0.000 0.757 65 E CB 1.295 31.085 29.700 0.150 0.000 1.111 65 E HN 0.891 nan 8.360 nan 0.000 0.410 66 A N 5.154 128.026 122.820 0.086 0.000 2.594 66 A HA 0.654 4.973 4.320 -0.001 0.000 0.291 66 A C -2.796 174.850 177.584 0.103 0.000 1.105 66 A CA -1.440 50.645 52.037 0.079 0.000 0.694 66 A CB 1.685 20.733 19.000 0.080 0.000 1.291 66 A HN 0.514 nan 8.150 nan 0.000 0.410 67 P HA 0.091 nan 4.420 nan 0.000 0.270 67 P C -0.429 176.912 177.300 0.069 0.000 1.223 67 P CA 0.061 63.184 63.100 0.039 0.000 0.785 67 P CB 0.520 32.224 31.700 0.007 0.000 0.923 68 Q N 0.396 120.235 119.800 0.064 0.000 2.292 68 Q HA 0.006 4.346 4.340 -0.001 0.000 0.235 68 Q C 0.626 176.624 176.000 -0.003 0.000 0.910 68 Q CA 0.595 56.435 55.803 0.062 0.000 0.952 68 Q CB -0.094 28.686 28.738 0.069 0.000 1.089 68 Q HN 0.522 nan 8.270 nan 0.000 0.431 69 E N 0.889 121.076 120.200 -0.022 0.000 2.357 69 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 69 E C 1.908 178.457 176.600 -0.085 0.000 1.022 69 E CA 1.143 57.513 56.400 -0.050 0.000 1.068 69 E CB 0.057 29.733 29.700 -0.040 0.000 1.465 69 E HN 0.171 nan 8.360 nan 0.000 0.503 70 V N 1.223 121.089 119.914 -0.081 0.000 2.363 70 V HA -0.289 3.831 4.120 -0.001 0.000 0.254 70 V C 2.575 178.563 176.094 -0.177 0.000 1.074 70 V CA 2.056 64.287 62.300 -0.114 0.000 1.069 70 V CB -1.077 30.697 31.823 -0.083 0.000 0.659 70 V HN 0.313 nan 8.190 nan 0.000 0.455 71 I N 1.805 122.268 120.570 -0.180 0.000 2.113 71 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 71 I C 2.188 178.124 176.117 -0.301 0.000 1.064 71 I CA 2.564 63.680 61.300 -0.308 0.000 1.320 71 I CB -0.614 37.127 38.000 -0.432 0.000 1.028 71 I HN 0.514 nan 8.210 nan 0.000 0.406 72 D N 0.020 120.290 120.400 -0.216 0.000 2.097 72 D HA -0.264 4.375 4.640 -0.001 0.000 0.197 72 D C 2.179 178.352 176.300 -0.212 0.000 0.984 72 D CA 1.568 55.457 54.000 -0.185 0.000 0.826 72 D CB -0.366 40.361 40.800 -0.121 0.000 0.973 72 D HN 0.580 nan 8.370 nan 0.000 0.460 73 E N -0.450 119.630 120.200 -0.199 0.000 2.136 73 E HA -0.268 4.082 4.350 -0.001 0.000 0.202 73 E C 2.136 178.541 176.600 -0.325 0.000 1.019 73 E CA 1.127 57.396 56.400 -0.218 0.000 0.819 73 E CB -0.341 29.251 29.700 -0.180 0.000 0.739 73 E HN 0.311 nan 8.360 nan 0.000 0.458 74 L N 1.209 122.178 121.223 -0.423 0.000 2.056 74 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 74 L C 2.145 178.476 176.870 -0.899 0.000 1.078 74 L CA 1.883 56.272 54.840 -0.752 0.000 0.749 74 L CB -0.248 41.370 42.059 -0.735 0.000 0.901 74 L HN 0.166 nan 8.230 nan 0.000 0.433 75 E N -1.062 118.848 120.200 -0.483 0.000 2.051 75 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 75 E C 2.016 178.513 176.600 -0.173 0.000 0.991 75 E CA 1.908 58.160 56.400 -0.247 0.000 0.799 75 E CB -0.462 29.165 29.700 -0.120 0.000 0.748 75 E HN 0.708 nan 8.360 nan 0.000 0.449 76 T N -0.006 114.439 114.554 -0.181 0.000 2.708 76 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 76 T C 2.205 176.869 174.700 -0.059 0.000 1.037 76 T CA 1.980 64.024 62.100 -0.094 0.000 1.146 76 T CB -1.097 67.705 68.868 -0.111 0.000 0.865 76 T HN 0.149 nan 8.240 nan 0.000 0.435 77 T N 0.535 114.976 114.554 -0.188 0.000 2.897 77 T HA -0.017 4.333 4.350 -0.001 0.000 0.271 77 T C 1.575 176.310 174.700 0.058 0.000 1.084 77 T CA 0.957 63.010 62.100 -0.079 0.000 1.123 77 T CB -0.953 67.804 68.868 -0.184 0.000 0.865 77 T HN 0.545 nan 8.240 nan 0.000 0.496 78 F N 0.753 120.675 119.950 -0.047 0.000 2.558 78 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 78 F C 2.756 178.559 175.800 0.005 0.000 1.119 78 F CA -0.260 57.708 58.000 -0.054 0.000 1.451 78 F CB 0.088 39.018 39.000 -0.118 0.000 1.091 78 F HN -0.026 nan 8.300 nan 0.000 0.563 79 R N -0.586 120.033 120.500 0.200 0.000 2.103 79 R HA 0.008 4.348 4.340 -0.001 0.000 0.212 79 R C 1.920 178.308 176.300 0.147 0.000 1.107 79 R CA 0.394 56.578 56.100 0.141 0.000 1.025 79 R CB -1.328 29.035 30.300 0.105 0.000 0.929 79 R HN 0.203 nan 8.270 nan 0.000 0.456 80 F N 2.737 122.698 119.950 0.020 0.000 2.115 80 F HA -0.142 4.384 4.527 -0.000 0.000 0.300 80 F C 0.906 176.723 175.800 0.028 0.000 1.092 80 F CA 1.165 59.171 58.000 0.011 0.000 1.245 80 F CB -0.144 38.849 39.000 -0.011 0.000 0.995 80 F HN -0.056 nan 8.300 nan 0.000 0.481 81 N N 1.609 120.392 118.700 0.138 0.000 2.402 81 N HA -0.061 4.679 4.740 -0.001 0.000 0.259 81 N C 0.417 175.938 175.510 0.020 0.000 1.167 81 N CA 0.142 53.228 53.050 0.060 0.000 0.949 81 N CB 0.281 38.877 38.487 0.181 0.000 1.212 81 N HN 0.288 nan 8.380 nan 0.000 0.493 82 D N 2.731 123.096 120.400 -0.059 0.000 2.221 82 D HA -0.156 4.483 4.640 -0.001 0.000 0.204 82 D C 1.497 177.812 176.300 0.024 0.000 0.982 82 D CA 0.794 54.777 54.000 -0.028 0.000 0.857 82 D CB 0.182 40.946 40.800 -0.060 0.000 0.934 82 D HN 0.647 nan 8.370 nan 0.000 0.475 83 A N 0.822 123.661 122.820 0.032 0.000 1.877 83 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 83 A C 1.500 179.138 177.584 0.090 0.000 1.186 83 A CA 0.626 52.700 52.037 0.063 0.000 0.620 83 A CB -0.350 18.677 19.000 0.046 0.000 0.822 83 A HN 0.179 nan 8.150 nan 0.000 0.443 84 V N 3.097 123.065 119.914 0.090 0.000 2.389 84 V HA 0.440 4.559 4.120 -0.001 0.000 0.264 84 V C 0.109 176.219 176.094 0.026 0.000 1.049 84 V CA -0.825 61.519 62.300 0.074 0.000 0.932 84 V CB -0.306 31.569 31.823 0.087 0.000 1.011 84 V HN 0.390 nan 8.190 nan 0.000 0.475 85 I N 4.058 124.621 120.570 -0.010 0.000 3.244 85 I HA 0.562 4.732 4.170 -0.001 0.000 0.314 85 I C 0.903 176.983 176.117 -0.063 0.000 1.043 85 I CA -1.156 60.125 61.300 -0.032 0.000 1.099 85 I CB 0.055 38.023 38.000 -0.053 0.000 1.449 85 I HN 0.456 nan 8.210 nan 0.000 0.625 86 R N 2.270 122.744 120.500 -0.043 0.000 3.701 86 R HA -0.157 4.183 4.340 -0.001 0.000 0.137 86 R C -0.073 176.169 176.300 -0.097 0.000 0.381 86 R CA 0.700 56.773 56.100 -0.044 0.000 0.700 86 R CB -0.973 29.314 30.300 -0.021 0.000 1.380 86 R HN 0.987 nan 8.270 nan 0.000 0.416 87 S N 2.641 118.277 115.700 -0.107 0.000 2.690 87 S HA 0.817 5.287 4.470 -0.001 0.000 0.285 87 S C 0.310 174.858 174.600 -0.086 0.000 1.135 87 S CA -0.695 57.396 58.200 -0.182 0.000 1.020 87 S CB 2.248 65.193 63.200 -0.426 0.000 1.159 87 S HN 0.609 nan 8.310 nan 0.000 0.534 88 M N 0.574 120.130 119.600 -0.074 0.000 2.447 88 M HA 0.475 4.955 4.480 -0.001 0.000 0.292 88 M C -2.542 173.784 176.300 0.042 0.000 1.083 88 M CA -0.569 54.736 55.300 0.007 0.000 0.907 88 M CB 1.455 34.068 32.600 0.022 0.000 1.829 88 M HN 0.745 nan 8.290 nan 0.000 0.518 89 V N 6.169 126.121 119.914 0.065 0.000 2.588 89 V HA 0.704 4.824 4.120 -0.001 0.000 0.304 89 V C -0.933 175.234 176.094 0.121 0.000 1.042 89 V CA -0.378 61.970 62.300 0.079 0.000 0.877 89 V CB 2.139 33.961 31.823 -0.002 0.000 0.996 89 V HN 1.129 nan 8.190 nan 0.000 0.425 90 M N 3.845 123.560 119.600 0.192 0.000 2.343 90 M HA 0.600 5.080 4.480 -0.001 0.000 0.231 90 M C 0.385 176.829 176.300 0.241 0.000 0.878 90 M CA -0.892 54.522 55.300 0.189 0.000 1.685 90 M CB 0.742 33.425 32.600 0.137 0.000 1.245 90 M HN 0.608 nan 8.290 nan 0.000 0.857 91 R N -0.319 120.269 120.500 0.146 0.000 3.357 91 R HA 0.246 4.586 4.340 -0.001 0.000 0.218 91 R C -0.012 176.312 176.300 0.039 0.000 1.015 91 R CA 1.312 57.464 56.100 0.086 0.000 1.122 91 R CB 0.053 30.388 30.300 0.058 0.000 0.804 91 R HN 0.730 nan 8.270 nan 0.000 0.466 92 T N -0.827 113.724 114.554 -0.005 0.000 2.740 92 T HA 0.123 4.473 4.350 -0.001 0.000 0.128 92 T C -1.197 173.497 174.700 -0.010 0.000 0.743 92 T CA 0.008 62.098 62.100 -0.017 0.000 0.737 92 T CB -0.192 68.603 68.868 -0.121 0.000 2.261 92 T HN 0.650 nan 8.240 nan 0.000 0.323 93 K N 2.509 122.879 120.400 -0.050 0.000 3.077 93 K HA -0.264 4.056 4.320 -0.001 0.000 0.264 93 K C -1.197 175.287 176.600 -0.194 0.000 1.008 93 K CA 1.511 57.702 56.287 -0.159 0.000 0.740 93 K CB -2.955 29.508 32.500 -0.062 0.000 1.273 93 K HN 0.995 nan 8.250 nan 0.000 0.477 94 H N -2.947 116.036 119.070 -0.146 0.000 4.707 94 H HA 0.017 4.573 4.556 -0.001 0.000 0.283 94 H C 0.446 175.389 175.328 -0.642 0.000 0.601 94 H CA 0.300 55.998 56.048 -0.582 0.000 0.759 94 H CB -0.789 28.842 29.762 -0.219 0.000 0.991 94 H HN 0.741 nan 8.280 nan 0.000 0.317 95 A N 2.229 124.633 122.820 -0.693 0.000 2.310 95 A HA 0.692 5.012 4.320 -0.001 0.000 0.260 95 A C 0.701 178.216 177.584 -0.114 0.000 1.112 95 A CA 0.246 52.149 52.037 -0.224 0.000 0.804 95 A CB 0.456 19.521 19.000 0.108 0.000 1.081 95 A HN 1.158 nan 8.150 nan 0.000 0.499 96 V N -3.497 116.409 119.914 -0.013 0.000 3.105 96 V HA 0.971 5.090 4.120 -0.001 0.000 0.311 96 V C -0.398 175.715 176.094 0.031 0.000 1.287 96 V CA -0.383 61.914 62.300 -0.004 0.000 1.066 96 V CB 1.462 33.297 31.823 0.020 0.000 1.105 96 V HN 1.005 nan 8.190 nan 0.000 0.462 97 T N 1.325 115.896 114.554 0.028 0.000 2.982 97 T HA 0.629 4.979 4.350 -0.001 0.000 0.321 97 T C -0.516 174.207 174.700 0.038 0.000 1.229 97 T CA 0.381 62.506 62.100 0.042 0.000 1.044 97 T CB 1.426 70.306 68.868 0.020 0.000 1.184 97 T HN 1.761 nan 8.240 nan 0.000 0.477 98 E N 2.483 122.714 120.200 0.052 0.000 3.274 98 E HA -0.013 4.337 4.350 -0.001 0.000 0.236 98 E C 0.277 176.896 176.600 0.033 0.000 1.402 98 E CA 0.229 56.651 56.400 0.037 0.000 2.003 98 E CB -1.572 28.137 29.700 0.015 0.000 2.069 98 E HN 2.310 nan 8.360 nan 0.000 0.527 99 A N -0.371 122.449 122.820 -0.000 0.000 6.310 99 A HA 0.253 4.573 4.320 -0.001 0.000 0.220 99 A C 0.665 178.207 177.584 -0.070 0.000 2.390 99 A CA 1.937 53.960 52.037 -0.022 0.000 0.691 99 A CB -2.233 16.771 19.000 0.006 0.000 0.836 99 A HN 2.478 nan 8.150 nan 0.000 0.346 100 S N 0.000 115.634 115.700 -0.109 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.044 58.200 -0.259 0.000 1.107 100 S CB 0.000 62.998 63.200 -0.336 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517