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 2zvs_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALLITKKCIN CDMCEPECPN EAISMGDHIY EINSDKCTEC VGHYETPTCQ DATA SEQUENCE KVCPIPNTIV KDPAHVETEE QLWDKFVLMH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 L N 0.426 121.643 121.223 -0.011 0.000 2.399 2 L HA 0.632 4.971 4.340 -0.001 0.000 0.265 2 L C -0.665 176.198 176.870 -0.012 0.000 1.089 2 L CA -0.791 54.039 54.840 -0.016 0.000 0.802 2 L CB 1.419 43.475 42.059 -0.005 0.000 1.180 2 L HN 0.725 nan 8.230 nan 0.000 0.454 3 L N 2.735 123.950 121.223 -0.014 0.000 2.343 3 L HA 0.499 4.839 4.340 -0.001 0.000 0.278 3 L C -0.486 176.387 176.870 0.006 0.000 0.996 3 L CA 0.037 54.873 54.840 -0.006 0.000 0.831 3 L CB 1.285 43.334 42.059 -0.017 0.000 1.232 3 L HN 0.319 nan 8.230 nan 0.000 0.413 4 I N 4.195 124.779 120.570 0.023 0.000 2.428 4 I HA 0.333 4.503 4.170 -0.001 0.000 0.289 4 I C 0.602 176.740 176.117 0.034 0.000 1.019 4 I CA -0.120 61.201 61.300 0.036 0.000 1.351 4 I CB 1.508 39.550 38.000 0.069 0.000 1.412 4 I HN 0.759 nan 8.210 nan 0.000 0.513 5 T N 1.771 116.344 114.554 0.030 0.000 2.923 5 T HA 0.329 4.678 4.350 -0.001 0.000 0.281 5 T C 0.872 175.595 174.700 0.038 0.000 0.995 5 T CA -0.978 61.139 62.100 0.027 0.000 0.985 5 T CB 1.257 70.134 68.868 0.015 0.000 1.114 5 T HN 0.484 nan 8.240 nan 0.000 0.548 6 K N 0.230 120.649 120.400 0.031 0.000 2.286 6 K HA -0.140 4.180 4.320 -0.001 0.000 0.203 6 K C 1.957 178.571 176.600 0.022 0.000 1.045 6 K CA 1.213 57.517 56.287 0.028 0.000 0.935 6 K CB -0.179 32.326 32.500 0.008 0.000 0.737 6 K HN 0.560 nan 8.250 nan 0.000 0.460 7 K N 0.674 121.085 120.400 0.018 0.000 2.283 7 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 7 K C 1.101 177.715 176.600 0.024 0.000 1.048 7 K CA 0.189 56.485 56.287 0.015 0.000 0.948 7 K CB -0.456 32.048 32.500 0.008 0.000 0.742 7 K HN 0.141 nan 8.250 nan 0.000 0.458 8 C N 2.437 121.760 119.300 0.039 0.000 2.155 8 C HA -0.105 4.355 4.460 -0.001 0.000 0.392 8 C C 1.774 176.797 174.990 0.056 0.000 1.524 8 C CA -0.060 58.991 59.018 0.056 0.000 1.479 8 C CB -0.793 27.006 27.740 0.100 0.000 2.559 8 C HN 0.555 nan 8.230 nan 0.000 0.581 9 I N 2.998 123.596 120.570 0.046 0.000 3.976 9 I HA 0.249 4.419 4.170 -0.001 0.000 0.337 9 I C 0.714 176.871 176.117 0.066 0.000 1.359 9 I CA 0.122 61.449 61.300 0.044 0.000 1.098 9 I CB -0.549 37.464 38.000 0.022 0.000 1.027 9 I HN 0.842 nan 8.210 nan 0.000 0.394 10 N N 1.287 120.053 118.700 0.110 0.000 2.776 10 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 10 N C 1.240 176.834 175.510 0.140 0.000 1.111 10 N CA 0.979 54.150 53.050 0.201 0.000 0.711 10 N CB -2.138 36.453 38.487 0.173 0.000 1.065 10 N HN 0.833 nan 8.380 nan 0.000 0.556 11 C N 0.064 119.386 119.300 0.037 0.000 2.466 11 C HA -0.031 4.428 4.460 -0.001 0.000 0.283 11 C C 1.380 176.324 174.990 -0.076 0.000 1.472 11 C CA 0.614 59.625 59.018 -0.012 0.000 1.765 11 C CB -0.632 27.089 27.740 -0.031 0.000 1.724 11 C HN 0.625 nan 8.230 nan 0.000 0.560 12 D N 0.580 120.840 120.400 -0.234 0.000 3.068 12 D HA -0.369 4.270 4.640 -0.001 0.000 0.219 12 D C 0.743 176.879 176.300 -0.273 0.000 1.175 12 D CA 1.767 55.509 54.000 -0.431 0.000 0.942 12 D CB -2.071 38.709 40.800 -0.033 0.000 1.127 12 D HN 0.699 nan 8.370 nan 0.000 0.404 13 M N -0.033 119.450 119.600 -0.195 0.000 2.446 13 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 13 M C 2.658 178.851 176.300 -0.177 0.000 1.066 13 M CA 1.887 57.101 55.300 -0.144 0.000 1.087 13 M CB -0.608 31.931 32.600 -0.103 0.000 1.406 13 M HN 0.507 nan 8.290 nan 0.000 0.459 14 C N -0.690 118.456 119.300 -0.256 0.000 2.512 14 C HA 0.091 4.551 4.460 -0.001 0.000 0.276 14 C C 2.256 177.138 174.990 -0.179 0.000 1.368 14 C CA -0.013 58.881 59.018 -0.206 0.000 1.755 14 C CB -0.919 26.700 27.740 -0.202 0.000 2.008 14 C HN 0.602 nan 8.230 nan 0.000 0.511 15 E N 2.509 122.578 120.200 -0.218 0.000 2.108 15 E HA -0.236 4.113 4.350 -0.001 0.000 0.203 15 E C -0.522 176.053 176.600 -0.042 0.000 1.022 15 E CA 2.445 58.799 56.400 -0.075 0.000 0.823 15 E CB -0.613 29.095 29.700 0.013 0.000 0.744 15 E HN 0.586 nan 8.360 nan 0.000 0.456 16 P HA 0.003 nan 4.420 nan 0.000 0.235 16 P C 0.764 178.028 177.300 -0.060 0.000 1.177 16 P CA 0.655 63.730 63.100 -0.043 0.000 0.785 16 P CB 0.196 31.871 31.700 -0.042 0.000 0.885 17 E N -0.742 119.404 120.200 -0.089 0.000 2.435 17 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 17 E C 0.190 176.715 176.600 -0.124 0.000 1.029 17 E CA -0.079 56.245 56.400 -0.127 0.000 0.865 17 E CB -0.790 28.816 29.700 -0.157 0.000 0.833 17 E HN 0.104 nan 8.360 nan 0.000 0.510 18 C N 3.422 122.678 119.300 -0.074 0.000 2.464 18 C HA 0.210 4.669 4.460 -0.001 0.000 0.370 18 C C -0.664 174.312 174.990 -0.023 0.000 1.267 18 C CA -1.770 57.226 59.018 -0.037 0.000 1.781 18 C CB 0.299 28.033 27.740 -0.009 0.000 2.431 18 C HN 0.199 nan 8.230 nan 0.000 0.556 19 P HA -0.107 nan 4.420 nan 0.000 0.217 19 P C 0.195 177.494 177.300 -0.001 0.000 1.150 19 P CA 1.665 64.693 63.100 -0.121 0.000 0.832 19 P CB 0.031 31.510 31.700 -0.368 0.000 0.787 20 N N 0.658 119.419 118.700 0.100 0.000 2.380 20 N HA 0.079 4.819 4.740 -0.001 0.000 0.255 20 N C -0.506 175.035 175.510 0.052 0.000 1.158 20 N CA -0.285 52.820 53.050 0.092 0.000 0.878 20 N CB -0.594 37.957 38.487 0.106 0.000 1.138 20 N HN 0.166 nan 8.380 nan 0.000 0.509 21 E N -0.718 119.502 120.200 0.034 0.000 2.122 21 E HA -0.330 4.019 4.350 -0.001 0.000 0.198 21 E C 0.368 176.989 176.600 0.035 0.000 1.352 21 E CA 0.376 56.792 56.400 0.027 0.000 0.705 21 E CB -1.485 28.229 29.700 0.023 0.000 1.084 21 E HN 0.598 nan 8.360 nan 0.000 0.337 22 A N 0.542 123.385 122.820 0.038 0.000 2.206 22 A HA 0.164 4.483 4.320 -0.001 0.000 0.211 22 A C 1.012 178.624 177.584 0.047 0.000 1.158 22 A CA 0.298 52.359 52.037 0.039 0.000 0.761 22 A CB 0.228 19.251 19.000 0.038 0.000 0.801 22 A HN 0.419 nan 8.150 nan 0.000 0.473 23 I N 1.285 121.891 120.570 0.060 0.000 2.378 23 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 23 I C -0.042 176.167 176.117 0.154 0.000 0.992 23 I CA -0.414 60.947 61.300 0.102 0.000 1.154 23 I CB 1.985 40.044 38.000 0.097 0.000 1.315 23 I HN 0.230 nan 8.210 nan 0.000 0.448 24 S N 6.176 121.957 115.700 0.135 0.000 2.638 24 S HA 0.670 5.140 4.470 -0.001 0.000 0.302 24 S C -0.388 174.136 174.600 -0.127 0.000 1.096 24 S CA -1.095 57.149 58.200 0.072 0.000 0.953 24 S CB 1.959 65.159 63.200 0.001 0.000 1.107 24 S HN 0.445 nan 8.310 nan 0.000 0.503 25 M N 1.551 120.928 119.600 -0.372 0.000 2.240 25 M HA 0.492 4.971 4.480 -0.001 0.000 0.333 25 M C 0.831 176.867 176.300 -0.441 0.000 1.110 25 M CA 0.206 55.017 55.300 -0.815 0.000 1.173 25 M CB 0.488 32.787 32.600 -0.501 0.000 1.458 25 M HN 1.114 nan 8.290 nan 0.000 0.458 26 G N 1.003 109.557 108.800 -0.411 0.000 2.726 26 G HA2 0.212 4.171 3.960 -0.001 0.000 0.198 26 G HA3 0.212 4.171 3.960 -0.001 0.000 0.198 26 G C -0.354 174.424 174.900 -0.202 0.000 1.195 26 G CA -0.338 44.619 45.100 -0.239 0.000 0.951 26 G HN 0.575 nan 8.290 nan 0.000 0.532 27 D N 0.048 120.320 120.400 -0.213 0.000 2.087 27 D HA -0.028 4.612 4.640 -0.001 0.000 0.203 27 D C 1.841 177.994 176.300 -0.245 0.000 0.976 27 D CA 1.435 55.255 54.000 -0.300 0.000 0.865 27 D CB -0.359 40.130 40.800 -0.518 0.000 1.005 27 D HN 0.386 nan 8.370 nan 0.000 0.449 28 H N 0.007 119.053 119.070 -0.040 0.000 2.431 28 H HA 0.173 4.730 4.556 0.001 0.000 0.295 28 H C 1.153 176.468 175.328 -0.022 0.000 1.038 28 H CA 0.425 56.458 56.048 -0.024 0.000 1.360 28 H CB 0.994 30.749 29.762 -0.012 0.000 1.433 28 H HN 0.241 nan 8.280 nan 0.000 0.536 29 I N -3.209 117.400 120.570 0.065 0.000 3.102 29 I HA 0.274 4.444 4.170 -0.001 0.000 0.310 29 I C -0.806 175.310 176.117 -0.000 0.000 1.246 29 I CA -1.370 59.970 61.300 0.067 0.000 0.979 29 I CB 1.087 39.153 38.000 0.110 0.000 1.267 29 I HN -0.197 nan 8.210 nan 0.000 0.451 30 Y N 2.391 122.697 120.300 0.010 0.000 2.805 30 Y HA 0.122 4.670 4.550 -0.002 0.000 0.337 30 Y C 0.665 176.564 175.900 -0.001 0.000 1.252 30 Y CA 1.084 59.184 58.100 0.000 0.000 1.515 30 Y CB 0.491 38.951 38.460 -0.001 0.000 1.305 30 Y HN 0.529 nan 8.280 nan 0.000 0.600 31 E N 2.790 123.050 120.200 0.100 0.000 2.393 31 E HA 0.499 4.849 4.350 -0.001 0.000 0.273 31 E C -1.465 175.179 176.600 0.073 0.000 0.918 31 E CA -1.021 55.422 56.400 0.070 0.000 0.773 31 E CB 2.241 31.952 29.700 0.019 0.000 1.275 31 E HN 0.398 nan 8.360 nan 0.000 0.451 32 I N 1.946 122.547 120.570 0.051 0.000 2.365 32 I HA 0.112 4.282 4.170 -0.001 0.000 0.291 32 I C -0.118 176.016 176.117 0.029 0.000 1.004 32 I CA -0.641 60.685 61.300 0.042 0.000 1.311 32 I CB 0.802 38.821 38.000 0.032 0.000 1.401 32 I HN 0.432 nan 8.210 nan 0.000 0.491 33 N N 4.290 123.007 118.700 0.028 0.000 2.415 33 N HA 0.058 4.797 4.740 -0.001 0.000 0.246 33 N C 0.858 176.381 175.510 0.021 0.000 1.078 33 N CA -0.072 52.991 53.050 0.021 0.000 0.942 33 N CB 0.951 39.450 38.487 0.020 0.000 1.140 33 N HN 0.577 nan 8.380 nan 0.000 0.501 34 S N 2.682 118.392 115.700 0.017 0.000 2.392 34 S HA -0.202 4.268 4.470 -0.001 0.000 0.232 34 S C 0.833 175.445 174.600 0.021 0.000 1.041 34 S CA 1.349 59.558 58.200 0.016 0.000 1.026 34 S CB -0.151 63.056 63.200 0.012 0.000 0.845 34 S HN 0.680 nan 8.310 nan 0.000 0.465 35 D N 1.272 121.686 120.400 0.022 0.000 2.312 35 D HA 0.027 4.667 4.640 -0.001 0.000 0.211 35 D C 1.399 177.715 176.300 0.028 0.000 0.964 35 D CA 0.816 54.833 54.000 0.028 0.000 0.877 35 D CB -0.051 40.765 40.800 0.028 0.000 0.924 35 D HN 0.490 nan 8.370 nan 0.000 0.515 36 K N -0.347 120.068 120.400 0.025 0.000 2.374 36 K HA 0.112 4.432 4.320 -0.001 0.000 0.202 36 K C 0.173 176.790 176.600 0.029 0.000 1.040 36 K CA -0.214 56.089 56.287 0.026 0.000 1.085 36 K CB 1.121 33.638 32.500 0.028 0.000 0.873 36 K HN -0.008 nan 8.250 nan 0.000 0.539 37 C N 1.931 121.247 119.300 0.027 0.000 2.307 37 C HA 0.270 4.729 4.460 -0.001 0.000 0.340 37 C C 1.628 176.629 174.990 0.019 0.000 1.275 37 C CA -0.305 58.729 59.018 0.028 0.000 1.811 37 C CB 0.126 27.881 27.740 0.024 0.000 2.372 37 C HN 0.558 nan 8.230 nan 0.000 0.531 38 T N 0.439 115.004 114.554 0.019 0.000 3.054 38 T HA 0.274 4.623 4.350 -0.001 0.000 0.255 38 T C 0.415 175.115 174.700 -0.000 0.000 1.035 38 T CA 0.132 62.228 62.100 -0.007 0.000 0.941 38 T CB -0.385 68.460 68.868 -0.039 0.000 1.026 38 T HN 0.903 nan 8.240 nan 0.000 0.533 39 E N -0.291 119.922 120.200 0.022 0.000 2.360 39 E HA -0.236 4.114 4.350 -0.001 0.000 0.238 39 E C 0.257 176.883 176.600 0.044 0.000 1.186 39 E CA 0.155 56.572 56.400 0.028 0.000 0.719 39 E CB -2.423 27.288 29.700 0.018 0.000 1.236 39 E HN 0.682 nan 8.360 nan 0.000 0.386 40 C N -1.641 117.704 119.300 0.076 0.000 4.191 40 C HA -0.229 4.230 4.460 -0.001 0.000 0.287 40 C C 1.266 176.300 174.990 0.073 0.000 1.494 40 C CA 0.614 59.718 59.018 0.143 0.000 1.999 40 C CB -2.261 25.617 27.740 0.231 0.000 1.363 40 C HN 0.556 nan 8.230 nan 0.000 0.788 41 V N 0.468 120.379 119.914 -0.006 0.000 2.539 41 V HA 0.294 4.413 4.120 -0.001 0.000 0.294 41 V C 1.612 177.604 176.094 -0.171 0.000 0.994 41 V CA 2.439 64.695 62.300 -0.074 0.000 1.169 41 V CB 0.044 31.803 31.823 -0.107 0.000 0.898 41 V HN 1.118 nan 8.190 nan 0.000 0.471 42 G N 3.862 112.573 108.800 -0.148 0.000 2.380 42 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.197 42 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.197 42 G C 0.421 175.180 174.900 -0.235 0.000 1.001 42 G CA 0.364 45.320 45.100 -0.240 0.000 0.668 42 G HN 0.757 nan 8.290 nan 0.000 0.483 43 H N -2.048 116.948 119.070 -0.122 0.000 2.573 43 H HA 0.462 5.017 4.556 -0.001 0.000 0.236 43 H C -0.167 174.699 175.328 -0.771 0.000 0.907 43 H CA 0.113 55.923 56.048 -0.397 0.000 1.058 43 H CB 1.112 30.742 29.762 -0.221 0.000 1.417 43 H HN 0.304 nan 8.280 nan 0.000 0.425 44 Y N 0.821 121.202 120.300 0.135 0.000 2.534 44 Y HA 0.123 4.673 4.550 -0.000 0.000 0.345 44 Y C 0.507 176.436 175.900 0.048 0.000 1.031 44 Y CA -1.206 56.940 58.100 0.077 0.000 1.022 44 Y CB 1.428 39.925 38.460 0.061 0.000 1.292 44 Y HN 0.130 nan 8.280 nan 0.000 0.459 45 E N -0.246 120.051 120.200 0.161 0.000 2.511 45 E HA 0.117 4.467 4.350 -0.001 0.000 0.196 45 E C -0.736 175.913 176.600 0.082 0.000 1.066 45 E CA 0.596 57.052 56.400 0.092 0.000 0.871 45 E CB 0.058 29.798 29.700 0.066 0.000 0.863 45 E HN 0.591 nan 8.360 nan 0.000 0.520 46 T N 0.664 115.279 114.554 0.102 0.000 2.942 46 T HA 0.262 4.612 4.350 -0.001 0.000 0.327 46 T C -2.959 171.790 174.700 0.082 0.000 1.360 46 T CA -1.595 60.548 62.100 0.073 0.000 1.055 46 T CB 1.618 70.515 68.868 0.048 0.000 1.261 46 T HN -0.249 nan 8.240 nan 0.000 0.485 47 P HA -0.032 nan 4.420 nan 0.000 0.252 47 P C 0.892 178.186 177.300 -0.010 0.000 1.136 47 P CA 0.661 63.780 63.100 0.031 0.000 0.778 47 P CB 0.022 31.729 31.700 0.012 0.000 0.722 48 T N 1.588 116.110 114.554 -0.054 0.000 3.007 48 T HA -0.125 4.224 4.350 -0.001 0.000 0.270 48 T C 1.411 176.038 174.700 -0.123 0.000 1.107 48 T CA 1.469 63.467 62.100 -0.170 0.000 1.118 48 T CB -0.498 68.147 68.868 -0.372 0.000 0.889 48 T HN 0.552 nan 8.240 nan 0.000 0.506 49 C N 0.691 119.945 119.300 -0.078 0.000 2.486 49 C HA 0.102 4.562 4.460 -0.001 0.000 0.279 49 C C 2.496 177.452 174.990 -0.057 0.000 1.302 49 C CA -0.102 58.873 59.018 -0.071 0.000 1.720 49 C CB -1.283 26.426 27.740 -0.051 0.000 2.030 49 C HN 0.438 nan 8.230 nan 0.000 0.490 50 Q N 1.116 120.894 119.800 -0.038 0.000 2.369 50 Q HA -0.048 4.292 4.340 -0.001 0.000 0.206 50 Q C 2.220 178.200 176.000 -0.034 0.000 0.963 50 Q CA 0.933 56.718 55.803 -0.029 0.000 0.894 50 Q CB -0.020 28.709 28.738 -0.015 0.000 0.965 50 Q HN 0.694 nan 8.270 nan 0.000 0.475 51 K N -0.331 120.043 120.400 -0.045 0.000 2.062 51 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 51 K C 1.995 178.560 176.600 -0.057 0.000 1.051 51 K CA 1.164 57.422 56.287 -0.050 0.000 0.941 51 K CB -0.040 32.418 32.500 -0.070 0.000 0.719 51 K HN 0.074 nan 8.250 nan 0.000 0.440 52 V N 0.926 120.797 119.914 -0.072 0.000 2.672 52 V HA -0.004 4.115 4.120 -0.001 0.000 0.242 52 V C 0.794 176.848 176.094 -0.068 0.000 1.059 52 V CA 0.119 62.374 62.300 -0.075 0.000 1.081 52 V CB 0.369 32.134 31.823 -0.098 0.000 0.752 52 V HN 0.433 nan 8.190 nan 0.000 0.472 53 C N 4.960 124.218 119.300 -0.070 0.000 2.409 53 C HA 0.076 4.535 4.460 -0.001 0.000 0.398 53 C C 0.059 175.022 174.990 -0.044 0.000 1.507 53 C CA -0.276 58.704 59.018 -0.063 0.000 1.460 53 C CB -0.070 27.636 27.740 -0.056 0.000 2.472 53 C HN 0.573 nan 8.230 nan 0.000 0.614 54 P HA 0.028 nan 4.420 nan 0.000 0.233 54 P C -0.006 177.282 177.300 -0.021 0.000 1.167 54 P CA 1.113 64.196 63.100 -0.029 0.000 0.770 54 P CB -0.162 31.522 31.700 -0.027 0.000 0.837 55 I N -5.718 114.840 120.570 -0.021 0.000 2.642 55 I HA 0.423 4.593 4.170 -0.001 0.000 0.273 55 I C -2.719 173.392 176.117 -0.011 0.000 1.208 55 I CA -2.545 58.747 61.300 -0.013 0.000 1.037 55 I CB 1.129 39.124 38.000 -0.008 0.000 1.253 55 I HN -0.406 nan 8.210 nan 0.000 0.504 56 P HA -0.235 nan 4.420 nan 0.000 0.020 56 P C 0.045 177.342 177.300 -0.005 0.000 0.609 56 P CA 1.277 64.372 63.100 -0.009 0.000 1.026 56 P CB -0.738 30.958 31.700 -0.007 0.000 1.886 57 N N -2.435 116.263 118.700 -0.003 0.000 2.459 57 N HA -0.059 4.680 4.740 -0.001 0.000 0.181 57 N C 0.177 175.689 175.510 0.003 0.000 1.046 57 N CA 0.526 53.578 53.050 0.004 0.000 0.904 57 N CB -0.121 38.374 38.487 0.014 0.000 0.964 57 N HN 0.154 nan 8.380 nan 0.000 0.444 58 T N 0.876 115.428 114.554 -0.004 0.000 2.767 58 T HA 0.494 4.844 4.350 -0.001 0.000 0.288 58 T C -0.120 174.575 174.700 -0.009 0.000 0.963 58 T CA -0.303 61.794 62.100 -0.006 0.000 1.019 58 T CB 1.255 70.117 68.868 -0.010 0.000 0.923 58 T HN -0.060 nan 8.240 nan 0.000 0.468 59 I N 1.605 122.168 120.570 -0.013 0.000 3.660 59 I HA 0.449 4.618 4.170 -0.001 0.000 0.287 59 I C 0.108 176.205 176.117 -0.033 0.000 1.142 59 I CA -1.025 60.264 61.300 -0.019 0.000 1.121 59 I CB 0.899 38.889 38.000 -0.018 0.000 1.373 59 I HN 0.291 nan 8.210 nan 0.000 0.473 60 V N 0.535 120.415 119.914 -0.055 0.000 3.385 60 V HA 0.150 4.270 4.120 -0.001 0.000 0.301 60 V C 0.192 176.223 176.094 -0.105 0.000 1.082 60 V CA -0.571 61.672 62.300 -0.095 0.000 1.085 60 V CB 0.548 32.278 31.823 -0.156 0.000 1.152 60 V HN 0.458 nan 8.190 nan 0.000 0.465 61 K N 1.329 121.656 120.400 -0.122 0.000 2.266 61 K HA 0.202 4.521 4.320 -0.001 0.000 0.274 61 K C -0.030 176.467 176.600 -0.171 0.000 1.090 61 K CA -0.380 55.848 56.287 -0.099 0.000 0.925 61 K CB 0.332 32.797 32.500 -0.057 0.000 1.225 61 K HN 0.589 nan 8.250 nan 0.000 0.458 62 D N 3.025 123.331 120.400 -0.158 0.000 2.348 62 D HA -0.079 4.560 4.640 -0.001 0.000 0.216 62 D C -1.155 175.111 176.300 -0.058 0.000 0.970 62 D CA 0.440 54.326 54.000 -0.191 0.000 0.889 62 D CB -0.215 40.522 40.800 -0.106 0.000 0.912 62 D HN 0.509 nan 8.370 nan 0.000 0.524 63 P HA 0.173 nan 4.420 nan 0.000 0.253 63 P C -0.098 177.204 177.300 0.003 0.000 1.260 63 P CA 0.391 63.493 63.100 0.004 0.000 0.800 63 P CB 0.384 32.086 31.700 0.004 0.000 1.162 64 A N -0.078 122.723 122.820 -0.031 0.000 3.113 64 A HA 0.264 4.584 4.320 -0.001 0.000 0.307 64 A C -0.216 177.362 177.584 -0.010 0.000 1.025 64 A CA -0.394 51.635 52.037 -0.012 0.000 1.012 64 A CB -0.609 18.379 19.000 -0.021 0.000 1.085 64 A HN 0.045 nan 8.150 nan 0.000 0.519 65 H N -0.104 118.966 119.070 0.000 0.000 2.562 65 H HA 0.611 5.166 4.556 -0.001 0.000 0.352 65 H C -0.764 174.560 175.328 -0.006 0.000 1.125 65 H CA 0.272 56.318 56.048 -0.003 0.000 1.379 65 H CB 1.498 31.258 29.762 -0.004 0.000 1.464 65 H HN 0.204 nan 8.280 nan 0.000 0.563 66 V N 3.680 123.706 119.914 0.186 0.000 2.966 66 V HA 0.024 4.144 4.120 -0.001 0.000 0.288 66 V C -0.382 175.749 176.094 0.061 0.000 1.380 66 V CA -0.994 61.353 62.300 0.078 0.000 0.966 66 V CB 2.435 34.288 31.823 0.051 0.000 1.115 66 V HN 0.769 nan 8.190 nan 0.000 0.436 67 E N 1.300 121.511 120.200 0.018 0.000 2.408 67 E HA 0.137 4.486 4.350 -0.001 0.000 0.259 67 E C 0.693 177.299 176.600 0.010 0.000 1.110 67 E CA 0.265 56.670 56.400 0.008 0.000 0.929 67 E CB 0.835 30.528 29.700 -0.012 0.000 0.971 67 E HN 0.800 nan 8.360 nan 0.000 0.438 68 T N 0.523 115.083 114.554 0.010 0.000 2.977 68 T HA -0.191 4.158 4.350 -0.001 0.000 0.271 68 T C 1.526 176.229 174.700 0.005 0.000 1.105 68 T CA 1.136 63.239 62.100 0.004 0.000 1.116 68 T CB -0.073 68.799 68.868 0.007 0.000 0.878 68 T HN 0.553 nan 8.240 nan 0.000 0.509 69 E N 1.605 121.811 120.200 0.009 0.000 2.038 69 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 69 E C 1.871 178.491 176.600 0.034 0.000 1.000 69 E CA 1.584 57.996 56.400 0.020 0.000 0.803 69 E CB -0.055 29.639 29.700 -0.011 0.000 0.750 69 E HN 0.628 nan 8.360 nan 0.000 0.448 70 E N 0.243 120.447 120.200 0.006 0.000 2.158 70 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 70 E C 2.282 178.928 176.600 0.078 0.000 0.982 70 E CA 1.161 57.577 56.400 0.026 0.000 0.823 70 E CB -0.039 29.650 29.700 -0.019 0.000 0.766 70 E HN 0.458 nan 8.360 nan 0.000 0.468 71 Q N 0.600 120.414 119.800 0.022 0.000 2.124 71 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 71 Q C 2.177 178.117 176.000 -0.100 0.000 0.977 71 Q CA 0.994 56.786 55.803 -0.018 0.000 0.850 71 Q CB -0.324 28.400 28.738 -0.024 0.000 0.901 71 Q HN 0.209 nan 8.270 nan 0.000 0.429 72 L N 1.034 122.182 121.223 -0.124 0.000 2.017 72 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 72 L C 2.165 178.775 176.870 -0.434 0.000 1.073 72 L CA 1.828 56.452 54.840 -0.361 0.000 0.745 72 L CB -0.967 40.979 42.059 -0.188 0.000 0.894 72 L HN 0.531 nan 8.230 nan 0.000 0.432 73 W N 0.371 121.525 121.300 -0.243 0.000 2.374 73 W HA -0.206 4.453 4.660 -0.001 0.000 0.288 73 W C 1.748 178.191 176.519 -0.127 0.000 1.218 73 W CA 1.535 58.817 57.345 -0.105 0.000 1.245 73 W CB -0.177 29.266 29.460 -0.028 0.000 1.126 73 W HN 0.275 nan 8.180 nan 0.000 0.545 74 D N 0.756 121.191 120.400 0.058 0.000 2.117 74 D HA -0.209 4.430 4.640 -0.001 0.000 0.197 74 D C 1.965 178.163 176.300 -0.170 0.000 0.987 74 D CA 2.187 56.169 54.000 -0.030 0.000 0.829 74 D CB -0.247 40.559 40.800 0.010 0.000 0.961 74 D HN 0.176 nan 8.370 nan 0.000 0.460 75 K N 0.197 120.418 120.400 -0.298 0.000 2.002 75 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 75 K C 1.988 178.383 176.600 -0.342 0.000 1.048 75 K CA 1.057 57.129 56.287 -0.359 0.000 0.930 75 K CB -0.533 31.641 32.500 -0.544 0.000 0.714 75 K HN -0.080 nan 8.250 nan 0.000 0.438 76 F N 1.344 121.089 119.950 -0.341 0.000 2.087 76 F HA -0.232 4.295 4.527 0.000 0.000 0.299 76 F C 2.379 177.958 175.800 -0.368 0.000 1.100 76 F CA 1.524 59.281 58.000 -0.406 0.000 1.226 76 F CB -1.503 37.317 39.000 -0.299 0.000 0.983 76 F HN 0.064 nan 8.300 nan 0.000 0.479 77 V N -1.367 118.424 119.914 -0.205 0.000 2.343 77 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 77 V C 2.326 178.344 176.094 -0.128 0.000 1.051 77 V CA 1.507 63.675 62.300 -0.220 0.000 1.036 77 V CB -1.290 30.349 31.823 -0.307 0.000 0.654 77 V HN 0.351 nan 8.190 nan 0.000 0.451 78 L N -1.265 119.885 121.223 -0.121 0.000 2.027 78 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 78 L C 2.643 179.479 176.870 -0.057 0.000 1.074 78 L CA 1.619 56.418 54.840 -0.070 0.000 0.745 78 L CB -0.388 41.641 42.059 -0.050 0.000 0.898 78 L HN 0.340 nan 8.230 nan 0.000 0.433 79 M N -1.802 117.727 119.600 -0.118 0.000 2.449 79 M HA 0.186 4.665 4.480 -0.001 0.000 0.262 79 M C -0.086 176.182 176.300 -0.054 0.000 1.152 79 M CA 0.508 55.759 55.300 -0.082 0.000 1.104 79 M CB -0.065 32.472 32.600 -0.104 0.000 1.416 79 M HN 0.428 nan 8.290 nan 0.000 0.519 80 H N 0.000 119.099 119.070 0.048 0.000 2.539 80 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 80 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 80 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 80 H HN 0.000 nan 8.280 nan 0.000 0.496