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 3msz_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKVKIYTRN GCPYCVWAKQ WFEENNIAFD ETIIDDYAQR SKFYDEXNQS DATA SEQUENCE GKVIFPISTV PQIFIDDEHI GGFTELKANA DKILNKK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.612 177.584 0.047 0.000 1.274 0 A CA 0.000 52.059 52.037 0.036 0.000 0.836 0 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 V N 4.106 124.047 119.914 0.046 0.000 2.444 3 V HA 0.475 4.594 4.120 -0.001 0.000 0.294 3 V C -0.598 175.505 176.094 0.016 0.000 1.022 3 V CA -0.718 61.583 62.300 0.002 0.000 0.850 3 V CB 1.607 33.325 31.823 -0.174 0.000 0.992 3 V HN 0.675 nan 8.190 nan 0.000 0.426 4 K N 4.546 124.989 120.400 0.073 0.000 2.324 4 K HA 0.779 5.098 4.320 -0.001 0.000 0.253 4 K C -1.493 175.167 176.600 0.099 0.000 0.932 4 K CA -0.682 55.628 56.287 0.039 0.000 0.799 4 K CB 2.291 34.782 32.500 -0.014 0.000 1.154 4 K HN 0.721 nan 8.250 nan 0.000 0.425 5 I N 3.907 124.460 120.570 -0.027 0.000 2.499 5 I HA 0.335 4.504 4.170 -0.001 0.000 0.288 5 I C -1.680 174.375 176.117 -0.102 0.000 1.048 5 I CA -0.768 60.560 61.300 0.046 0.000 1.062 5 I CB 0.940 38.931 38.000 -0.015 0.000 1.238 5 I HN 0.652 nan 8.210 nan 0.000 0.426 6 Y N 5.692 126.063 120.300 0.118 0.000 2.313 6 Y HA 0.575 5.123 4.550 -0.003 0.000 0.332 6 Y C 0.772 176.699 175.900 0.045 0.000 1.071 6 Y CA -0.098 57.986 58.100 -0.027 0.000 1.169 6 Y CB 1.706 40.051 38.460 -0.191 0.000 1.192 6 Y HN 0.602 nan 8.280 nan 0.000 0.487 7 T N 1.202 115.823 114.554 0.110 0.000 2.812 7 T HA 0.864 5.213 4.350 -0.001 0.000 0.294 7 T C -0.898 173.846 174.700 0.073 0.000 1.159 7 T CA -1.328 60.836 62.100 0.107 0.000 1.008 7 T CB 2.564 71.473 68.868 0.069 0.000 1.289 7 T HN 0.758 nan 8.240 nan 0.000 0.514 8 R N 0.138 120.682 120.500 0.074 0.000 2.764 8 R HA 0.569 4.908 4.340 -0.001 0.000 0.270 8 R C -1.185 175.134 176.300 0.032 0.000 1.014 8 R CA -1.043 55.087 56.100 0.050 0.000 0.904 8 R CB 0.887 31.232 30.300 0.074 0.000 1.236 8 R HN 0.525 nan 8.270 nan 0.000 0.466 9 N N -0.356 118.355 118.700 0.018 0.000 2.444 9 N HA 0.208 4.947 4.740 -0.001 0.000 0.255 9 N C 0.704 176.219 175.510 0.009 0.000 1.255 9 N CA 1.376 54.427 53.050 0.001 0.000 0.933 9 N CB 1.021 39.506 38.487 -0.003 0.000 1.143 9 N HN 0.925 nan 8.380 nan 0.000 0.453 10 G N -0.365 108.427 108.800 -0.015 0.000 2.136 10 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 10 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 10 G C -0.031 174.866 174.900 -0.006 0.000 0.989 10 G CA 0.186 45.281 45.100 -0.008 0.000 0.682 10 G HN 0.691 nan 8.290 nan 0.000 0.522 11 C N 0.955 120.239 119.300 -0.027 0.000 2.437 11 C HA 0.670 5.129 4.460 -0.001 0.000 0.307 11 C C -0.462 174.445 174.990 -0.138 0.000 1.093 11 C CA -1.345 57.662 59.018 -0.018 0.000 1.463 11 C CB 0.835 28.607 27.740 0.052 0.000 1.926 11 C HN 0.181 nan 8.230 nan 0.000 0.420 12 P HA -0.074 nan 4.420 nan 0.000 0.218 12 P C 0.689 177.579 177.300 -0.683 0.000 1.149 12 P CA 1.481 64.263 63.100 -0.531 0.000 0.817 12 P CB 0.008 31.402 31.700 -0.510 0.000 0.785 13 Y N -1.771 118.399 120.300 -0.216 0.000 2.439 13 Y HA -0.145 4.404 4.550 -0.002 0.000 0.292 13 Y C 2.561 178.347 175.900 -0.190 0.000 1.130 13 Y CA 0.321 58.263 58.100 -0.265 0.000 1.254 13 Y CB -1.196 37.172 38.460 -0.153 0.000 1.000 13 Y HN -0.001 nan 8.280 nan 0.000 0.554 14 C N -0.866 118.445 119.300 0.018 0.000 2.432 14 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 14 C C 2.736 177.704 174.990 -0.036 0.000 1.249 14 C CA 1.050 60.094 59.018 0.043 0.000 1.725 14 C CB -1.051 26.713 27.740 0.041 0.000 2.028 14 C HN 0.372 nan 8.230 nan 0.000 0.477 15 V N -0.718 119.068 119.914 -0.212 0.000 2.332 15 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 15 V C 2.098 178.082 176.094 -0.183 0.000 1.055 15 V CA 2.211 64.337 62.300 -0.291 0.000 1.038 15 V CB -0.720 30.765 31.823 -0.563 0.000 0.651 15 V HN 0.734 nan 8.190 nan 0.000 0.450 16 W N -0.223 121.002 121.300 -0.126 0.000 2.388 16 W HA -0.055 4.605 4.660 -0.001 0.000 0.294 16 W C 2.628 179.234 176.519 0.144 0.000 1.212 16 W CA 0.640 57.926 57.345 -0.099 0.000 1.271 16 W CB -0.442 28.750 29.460 -0.447 0.000 1.126 16 W HN 0.185 nan 8.180 nan 0.000 0.535 17 A N 1.094 124.138 122.820 0.372 0.000 1.883 17 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 17 A C 1.888 179.710 177.584 0.398 0.000 1.186 17 A CA 2.007 54.343 52.037 0.498 0.000 0.624 17 A CB -0.705 18.562 19.000 0.446 0.000 0.822 17 A HN 0.281 nan 8.150 nan 0.000 0.444 18 K N -0.858 119.677 120.400 0.224 0.000 2.026 18 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 18 K C 2.417 179.169 176.600 0.254 0.000 1.048 18 K CA 1.499 57.851 56.287 0.107 0.000 0.929 18 K CB -0.226 32.322 32.500 0.080 0.000 0.713 18 K HN 0.696 nan 8.250 nan 0.000 0.439 19 Q N 0.152 120.124 119.800 0.287 0.000 2.112 19 Q HA -0.239 4.100 4.340 -0.001 0.000 0.206 19 Q C 1.938 178.103 176.000 0.275 0.000 0.987 19 Q CA 1.787 57.769 55.803 0.298 0.000 0.858 19 Q CB -0.211 28.767 28.738 0.401 0.000 0.905 19 Q HN 0.437 nan 8.270 nan 0.000 0.420 20 W N 0.124 121.503 121.300 0.133 0.000 2.335 20 W HA -0.236 4.422 4.660 -0.002 0.000 0.311 20 W C 1.591 178.051 176.519 -0.098 0.000 1.213 20 W CA 1.902 59.230 57.345 -0.028 0.000 1.274 20 W CB -0.497 28.872 29.460 -0.153 0.000 1.148 20 W HN 0.193 nan 8.180 nan 0.000 0.498 21 F N 0.811 120.926 119.950 0.275 0.000 2.146 21 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 21 F C 2.363 178.209 175.800 0.077 0.000 1.096 21 F CA 2.127 60.207 58.000 0.132 0.000 1.275 21 F CB -1.095 37.995 39.000 0.150 0.000 1.008 21 F HN -0.056 nan 8.300 nan 0.000 0.480 22 E N 0.266 120.669 120.200 0.338 0.000 2.031 22 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 22 E C 2.078 178.723 176.600 0.075 0.000 0.994 22 E CA 1.492 58.041 56.400 0.250 0.000 0.800 22 E CB -0.471 29.384 29.700 0.259 0.000 0.752 22 E HN 0.601 nan 8.360 nan 0.000 0.447 23 E N 0.683 120.883 120.200 0.000 0.000 2.409 23 E HA -0.131 4.218 4.350 -0.001 0.000 0.198 23 E C 1.145 177.643 176.600 -0.171 0.000 1.024 23 E CA 0.697 57.056 56.400 -0.069 0.000 0.861 23 E CB -0.087 29.571 29.700 -0.070 0.000 0.788 23 E HN 0.130 nan 8.360 nan 0.000 0.521 24 N N 1.373 119.910 118.700 -0.272 0.000 2.230 24 N HA 0.020 4.759 4.740 -0.001 0.000 0.202 24 N C -0.542 174.890 175.510 -0.131 0.000 1.119 24 N CA 0.068 52.922 53.050 -0.326 0.000 0.851 24 N CB 0.278 38.321 38.487 -0.740 0.000 0.990 24 N HN 0.158 nan 8.380 nan 0.000 0.497 25 N N 0.853 119.533 118.700 -0.033 0.000 2.725 25 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 25 N C -0.682 174.872 175.510 0.073 0.000 1.031 25 N CA 0.724 53.789 53.050 0.026 0.000 0.720 25 N CB -1.614 36.874 38.487 0.003 0.000 0.930 25 N HN 0.426 nan 8.380 nan 0.000 0.543 26 I N 0.293 120.961 120.570 0.164 0.000 2.330 26 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 26 I C 0.899 177.197 176.117 0.302 0.000 1.001 26 I CA -0.708 60.747 61.300 0.258 0.000 1.193 26 I CB 1.520 39.780 38.000 0.433 0.000 1.345 26 I HN 0.191 nan 8.210 nan 0.000 0.461 27 A N 7.301 130.215 122.820 0.156 0.000 2.445 27 A HA 0.618 4.937 4.320 -0.001 0.000 0.242 27 A C -0.586 177.055 177.584 0.096 0.000 1.075 27 A CA 0.282 52.347 52.037 0.048 0.000 0.777 27 A CB 0.039 19.028 19.000 -0.018 0.000 1.013 27 A HN 0.663 nan 8.150 nan 0.000 0.493 28 F N -0.401 119.503 119.950 -0.076 0.000 2.654 28 F HA 0.627 5.153 4.527 -0.002 0.000 0.308 28 F C -1.107 174.624 175.800 -0.116 0.000 1.108 28 F CA -1.554 56.355 58.000 -0.151 0.000 0.957 28 F CB 1.302 40.123 39.000 -0.299 0.000 1.309 28 F HN 0.442 nan 8.300 nan 0.000 0.446 29 D N 1.565 121.992 120.400 0.045 0.000 2.232 29 D HA 0.241 4.880 4.640 -0.001 0.000 0.242 29 D C -1.114 175.213 176.300 0.046 0.000 1.093 29 D CA 0.038 54.014 54.000 -0.041 0.000 0.845 29 D CB 1.471 42.223 40.800 -0.081 0.000 1.124 29 D HN 0.801 nan 8.370 nan 0.000 0.467 30 E N 2.484 122.703 120.200 0.033 0.000 2.166 30 E HA 0.416 4.765 4.350 -0.001 0.000 0.275 30 E C -1.097 175.425 176.600 -0.129 0.000 0.941 30 E CA -0.677 55.740 56.400 0.029 0.000 0.784 30 E CB 1.026 30.842 29.700 0.193 0.000 1.115 30 E HN 0.324 nan 8.360 nan 0.000 0.399 31 T N 5.639 120.029 114.554 -0.273 0.000 2.772 31 T HA 0.400 4.749 4.350 -0.001 0.000 0.288 31 T C -0.039 174.570 174.700 -0.152 0.000 0.994 31 T CA -0.495 61.447 62.100 -0.263 0.000 0.951 31 T CB 0.246 68.848 68.868 -0.444 0.000 0.933 31 T HN 0.373 nan 8.240 nan 0.000 0.447 32 I N 4.532 125.054 120.570 -0.080 0.000 2.336 32 I HA 0.459 4.628 4.170 -0.001 0.000 0.292 32 I C -0.130 175.960 176.117 -0.045 0.000 0.991 32 I CA -0.759 60.517 61.300 -0.040 0.000 1.227 32 I CB 1.150 39.138 38.000 -0.019 0.000 1.366 32 I HN 0.493 nan 8.210 nan 0.000 0.466 33 I N 5.210 125.755 120.570 -0.042 0.000 2.502 33 I HA 0.220 4.389 4.170 -0.001 0.000 0.276 33 I C -0.031 176.070 176.117 -0.026 0.000 1.057 33 I CA -0.306 60.961 61.300 -0.054 0.000 1.163 33 I CB 1.200 39.135 38.000 -0.108 0.000 1.288 33 I HN 0.517 nan 8.210 nan 0.000 0.479 34 D N 2.203 122.599 120.400 -0.008 0.000 2.213 34 D HA -0.057 4.582 4.640 -0.001 0.000 0.205 34 D C 0.599 176.919 176.300 0.033 0.000 0.961 34 D CA 1.056 55.066 54.000 0.017 0.000 0.853 34 D CB 0.211 41.020 40.800 0.016 0.000 0.967 34 D HN 0.533 nan 8.370 nan 0.000 0.496 35 D N -0.563 119.848 120.400 0.017 0.000 2.417 35 D HA -0.109 4.530 4.640 -0.001 0.000 0.250 35 D C 1.062 177.389 176.300 0.044 0.000 1.166 35 D CA -0.074 53.950 54.000 0.039 0.000 0.881 35 D CB 0.544 41.355 40.800 0.018 0.000 1.164 35 D HN -0.035 nan 8.370 nan 0.000 0.467 36 Y N 4.563 124.860 120.300 -0.005 0.000 2.128 36 Y HA -0.265 4.285 4.550 -0.001 0.000 0.284 36 Y C 1.998 177.888 175.900 -0.017 0.000 1.154 36 Y CA 2.272 60.370 58.100 -0.003 0.000 1.149 36 Y CB -0.370 38.101 38.460 0.017 0.000 0.976 36 Y HN 0.523 nan 8.280 nan 0.000 0.505 37 A N 0.168 122.972 122.820 -0.027 0.000 1.902 37 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 37 A C 2.118 179.600 177.584 -0.169 0.000 1.181 37 A CA 1.940 53.911 52.037 -0.110 0.000 0.623 37 A CB -0.813 18.208 19.000 0.035 0.000 0.818 37 A HN 0.692 nan 8.150 nan 0.000 0.443 38 Q N -1.136 118.598 119.800 -0.109 0.000 2.084 38 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 38 Q C 2.384 178.291 176.000 -0.156 0.000 0.978 38 Q CA 1.671 57.415 55.803 -0.098 0.000 0.844 38 Q CB -0.173 28.531 28.738 -0.057 0.000 0.898 38 Q HN 0.685 nan 8.270 nan 0.000 0.426 39 R N 0.036 120.384 120.500 -0.253 0.000 2.073 39 R HA -0.099 4.240 4.340 -0.001 0.000 0.229 39 R C 2.497 178.404 176.300 -0.655 0.000 1.120 39 R CA 1.350 57.218 56.100 -0.387 0.000 0.967 39 R CB -0.263 29.808 30.300 -0.381 0.000 0.862 39 R HN 0.093 nan 8.270 nan 0.000 0.436 40 S N 0.430 115.754 115.700 -0.627 0.000 2.374 40 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 40 S C 1.695 176.158 174.600 -0.229 0.000 1.037 40 S CA 1.554 59.481 58.200 -0.455 0.000 1.024 40 S CB -0.058 62.796 63.200 -0.576 0.000 0.861 40 S HN 0.348 nan 8.310 nan 0.000 0.456 41 K N -0.538 119.749 120.400 -0.188 0.000 2.148 41 K HA -0.049 4.270 4.320 -0.001 0.000 0.204 41 K C 1.836 178.396 176.600 -0.066 0.000 1.050 41 K CA 1.384 57.616 56.287 -0.091 0.000 0.942 41 K CB -0.331 32.134 32.500 -0.059 0.000 0.724 41 K HN 0.541 nan 8.250 nan 0.000 0.446 42 F N 0.855 120.665 119.950 -0.233 0.000 2.146 42 F HA -0.222 4.302 4.527 -0.004 0.000 0.298 42 F C 1.753 177.485 175.800 -0.113 0.000 1.096 42 F CA 1.313 59.183 58.000 -0.216 0.000 1.275 42 F CB -0.303 38.528 39.000 -0.282 0.000 1.008 42 F HN -0.057 nan 8.300 nan 0.000 0.480 43 Y N 1.220 121.313 120.300 -0.344 0.000 2.128 43 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 43 Y C 2.499 178.209 175.900 -0.316 0.000 1.154 43 Y CA 1.304 59.172 58.100 -0.388 0.000 1.149 43 Y CB -1.505 36.866 38.460 -0.149 0.000 0.976 43 Y HN 0.118 nan 8.280 nan 0.000 0.505 44 D N 0.194 120.572 120.400 -0.037 0.000 2.117 44 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 44 D C 1.071 177.308 176.300 -0.106 0.000 0.987 44 D CA 1.133 55.099 54.000 -0.056 0.000 0.829 44 D CB -0.442 40.335 40.800 -0.037 0.000 0.961 44 D HN 0.622 nan 8.370 nan 0.000 0.460 48 Q N 0.834 120.590 119.800 -0.073 0.000 2.167 48 Q HA 0.025 4.364 4.340 -0.001 0.000 0.202 48 Q C 1.476 177.448 176.000 -0.047 0.000 0.970 48 Q CA 1.920 57.692 55.803 -0.051 0.000 0.855 48 Q CB 0.075 28.784 28.738 -0.048 0.000 0.911 48 Q HN 0.443 nan 8.270 nan 0.000 0.438 49 S N -1.822 113.842 115.700 -0.060 0.000 2.524 49 S HA 0.217 4.686 4.470 -0.001 0.000 0.215 49 S C 1.201 175.777 174.600 -0.039 0.000 0.986 49 S CA 0.215 58.387 58.200 -0.045 0.000 0.911 49 S CB 0.747 63.917 63.200 -0.050 0.000 0.805 49 S HN 0.409 nan 8.310 nan 0.000 0.501 50 G N 2.035 110.805 108.800 -0.051 0.000 2.314 50 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.292 50 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.292 50 G C 0.285 175.167 174.900 -0.031 0.000 1.059 50 G CA 0.489 45.564 45.100 -0.041 0.000 0.982 50 G HN 0.580 nan 8.290 nan 0.000 0.505 51 K N -1.015 119.361 120.400 -0.041 0.000 2.358 51 K HA 0.354 4.673 4.320 -0.001 0.000 0.197 51 K C 1.079 177.682 176.600 0.005 0.000 1.025 51 K CA 0.622 56.921 56.287 0.020 0.000 1.104 51 K CB 0.879 33.407 32.500 0.047 0.000 0.855 51 K HN 0.623 nan 8.250 nan 0.000 0.531 52 V N -1.350 118.478 119.914 -0.144 0.000 3.103 52 V HA 0.341 4.460 4.120 -0.001 0.000 0.318 52 V C 1.081 177.085 176.094 -0.151 0.000 1.114 52 V CA -1.032 61.060 62.300 -0.347 0.000 1.020 52 V CB 1.330 32.733 31.823 -0.699 0.000 1.085 52 V HN 0.156 nan 8.190 nan 0.000 0.446 53 I N -1.176 119.338 120.570 -0.093 0.000 3.419 53 I HA 0.417 4.586 4.170 -0.001 0.000 0.286 53 I C 0.351 176.401 176.117 -0.112 0.000 1.268 53 I CA 0.513 61.724 61.300 -0.147 0.000 1.414 53 I CB -0.222 37.670 38.000 -0.179 0.000 1.074 53 I HN 0.669 nan 8.210 nan 0.000 0.457 54 F N -1.091 118.893 119.950 0.058 0.000 2.686 54 F HA 0.802 5.328 4.527 -0.001 0.000 0.311 54 F C -3.176 172.605 175.800 -0.031 0.000 1.128 54 F CA -2.765 55.236 58.000 0.003 0.000 0.946 54 F CB -0.017 38.981 39.000 -0.003 0.000 1.336 54 F HN -0.377 nan 8.300 nan 0.000 0.457 55 P HA 0.306 nan 4.420 nan 0.000 0.271 55 P C -0.599 176.797 177.300 0.159 0.000 1.220 55 P CA -0.045 63.120 63.100 0.110 0.000 0.768 55 P CB 0.741 32.469 31.700 0.047 0.000 0.848 56 I N -0.584 119.982 120.570 -0.007 0.000 2.607 56 I HA 0.650 4.819 4.170 -0.001 0.000 0.305 56 I C 0.362 176.244 176.117 -0.393 0.000 0.995 56 I CA -0.636 60.622 61.300 -0.071 0.000 1.148 56 I CB 2.255 40.203 38.000 -0.087 0.000 1.323 56 I HN 0.288 nan 8.210 nan 0.000 0.461 57 S N 1.160 116.522 115.700 -0.563 0.000 2.998 57 S HA 0.244 4.713 4.470 -0.001 0.000 0.256 57 S C 0.215 174.329 174.600 -0.810 0.000 0.970 57 S CA 0.227 57.878 58.200 -0.915 0.000 1.238 57 S CB -0.389 62.613 63.200 -0.330 0.000 1.170 57 S HN 0.979 nan 8.310 nan 0.000 0.663 58 T N -0.454 113.804 114.554 -0.493 0.000 2.841 58 T HA 0.825 5.175 4.350 -0.001 0.000 0.296 58 T C -0.499 174.355 174.700 0.257 0.000 1.166 58 T CA -0.366 61.734 62.100 -0.001 0.000 1.007 58 T CB 1.421 70.326 68.868 0.061 0.000 1.253 58 T HN 0.879 nan 8.240 nan 0.000 0.511 59 V N -2.127 118.001 119.914 0.358 0.000 3.019 59 V HA 0.899 5.018 4.120 -0.001 0.000 0.317 59 V C -2.811 173.451 176.094 0.280 0.000 1.094 59 V CA -2.964 59.553 62.300 0.362 0.000 1.000 59 V CB 1.421 33.457 31.823 0.356 0.000 1.060 59 V HN 0.948 nan 8.190 nan 0.000 0.443 60 P HA 0.339 nan 4.420 nan 0.000 0.274 60 P C -1.364 176.149 177.300 0.355 0.000 1.231 60 P CA -0.044 63.240 63.100 0.308 0.000 0.790 60 P CB 0.882 32.751 31.700 0.282 0.000 0.951 61 Q N 1.743 121.802 119.800 0.432 0.000 2.321 61 Q HA 0.553 4.892 4.340 -0.001 0.000 0.270 61 Q C -0.411 175.888 176.000 0.500 0.000 1.032 61 Q CA -0.509 55.579 55.803 0.476 0.000 0.784 61 Q CB 2.204 31.291 28.738 0.581 0.000 1.264 61 Q HN 0.486 nan 8.270 nan 0.000 0.448 62 I N 2.347 123.090 120.570 0.289 0.000 2.474 62 I HA 0.488 4.657 4.170 -0.001 0.000 0.294 62 I C -0.798 175.362 176.117 0.070 0.000 1.005 62 I CA -0.678 60.774 61.300 0.254 0.000 1.113 62 I CB 1.331 39.440 38.000 0.181 0.000 1.289 62 I HN 0.390 nan 8.210 nan 0.000 0.436 63 F N 6.172 126.241 119.950 0.198 0.000 2.493 63 F HA 0.584 5.112 4.527 0.001 0.000 0.329 63 F C -0.158 175.701 175.800 0.098 0.000 1.126 63 F CA -0.603 57.498 58.000 0.168 0.000 0.937 63 F CB 1.608 40.729 39.000 0.201 0.000 1.146 63 F HN 0.110 nan 8.300 nan 0.000 0.442 64 I N 3.317 124.012 120.570 0.209 0.000 2.406 64 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 64 I C -0.591 175.616 176.117 0.149 0.000 0.999 64 I CA -0.727 60.669 61.300 0.161 0.000 1.124 64 I CB 1.543 39.625 38.000 0.137 0.000 1.289 64 I HN 0.618 nan 8.210 nan 0.000 0.441 65 D N 5.342 125.821 120.400 0.132 0.000 2.692 65 D HA -0.213 4.426 4.640 -0.001 0.000 0.233 65 D C 0.074 176.450 176.300 0.127 0.000 1.172 65 D CA 1.141 55.206 54.000 0.108 0.000 0.636 65 D CB -0.652 40.200 40.800 0.086 0.000 1.028 65 D HN 0.750 nan 8.370 nan 0.000 0.419 66 D N -1.436 119.070 120.400 0.176 0.000 3.028 66 D HA -0.199 4.441 4.640 -0.001 0.000 0.207 66 D C -0.043 176.433 176.300 0.294 0.000 1.100 66 D CA 1.312 55.439 54.000 0.212 0.000 0.995 66 D CB -0.966 39.908 40.800 0.122 0.000 1.108 66 D HN 0.628 nan 8.370 nan 0.000 0.421 67 E N 0.365 120.713 120.200 0.245 0.000 2.151 67 E HA 0.219 4.568 4.350 -0.001 0.000 0.275 67 E C 0.254 176.902 176.600 0.080 0.000 0.936 67 E CA -0.537 55.967 56.400 0.173 0.000 0.777 67 E CB 1.638 31.382 29.700 0.074 0.000 1.108 67 E HN 0.262 nan 8.360 nan 0.000 0.401 68 H N 4.284 123.237 119.070 -0.194 0.000 2.964 68 H HA 0.025 4.581 4.556 -0.001 0.000 0.328 68 H C 0.761 175.846 175.328 -0.406 0.000 1.030 68 H CA 0.225 55.840 56.048 -0.721 0.000 1.445 68 H CB 0.704 30.005 29.762 -0.769 0.000 1.449 68 H HN 0.684 nan 8.280 nan 0.000 0.581 69 I N 1.755 121.861 120.570 -0.774 0.000 4.035 69 I HA 0.402 4.571 4.170 -0.001 0.000 0.321 69 I C 0.884 176.591 176.117 -0.682 0.000 1.289 69 I CA 0.382 61.355 61.300 -0.544 0.000 1.236 69 I CB 0.809 38.658 38.000 -0.252 0.000 1.076 69 I HN 0.800 nan 8.210 nan 0.000 0.418 70 G N 0.879 109.000 108.800 -1.131 0.000 2.341 70 G HA2 0.113 4.072 3.960 -0.001 0.000 0.196 70 G HA3 0.113 4.072 3.960 -0.001 0.000 0.196 70 G C -0.117 174.749 174.900 -0.057 0.000 1.231 70 G CA -0.481 44.290 45.100 -0.548 0.000 1.155 70 G HN 0.620 nan 8.290 nan 0.000 0.529 71 G N -1.608 107.269 108.800 0.129 0.000 2.782 71 G HA2 0.589 4.549 3.960 -0.001 0.000 0.201 71 G HA3 0.589 4.549 3.960 -0.001 0.000 0.201 71 G C 0.892 175.875 174.900 0.138 0.000 1.374 71 G CA 0.590 45.801 45.100 0.185 0.000 1.039 71 G HN 1.063 nan 8.290 nan 0.000 0.576 72 F N 0.866 120.837 119.950 0.035 0.000 2.146 72 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 72 F C 3.119 178.872 175.800 -0.078 0.000 1.096 72 F CA 2.488 60.493 58.000 0.009 0.000 1.275 72 F CB -0.078 38.976 39.000 0.090 0.000 1.008 72 F HN 0.417 nan 8.300 nan 0.000 0.480 73 T N -1.980 112.470 114.554 -0.173 0.000 2.746 73 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 73 T C 1.594 176.122 174.700 -0.285 0.000 1.039 73 T CA 1.701 63.637 62.100 -0.273 0.000 1.142 73 T CB -0.568 68.210 68.868 -0.150 0.000 0.866 73 T HN 0.290 nan 8.240 nan 0.000 0.444 74 E N 1.094 121.180 120.200 -0.191 0.000 2.106 74 E HA 0.082 4.431 4.350 -0.001 0.000 0.192 74 E C 1.973 178.402 176.600 -0.284 0.000 0.984 74 E CA 0.634 56.922 56.400 -0.187 0.000 0.806 74 E CB -0.573 29.056 29.700 -0.118 0.000 0.750 74 E HN 0.380 nan 8.360 nan 0.000 0.458 75 L N 1.331 122.347 121.223 -0.345 0.000 1.989 75 L HA -0.242 4.097 4.340 -0.001 0.000 0.211 75 L C 1.676 178.119 176.870 -0.712 0.000 1.071 75 L CA 1.992 56.529 54.840 -0.505 0.000 0.749 75 L CB -0.326 41.447 42.059 -0.477 0.000 0.890 75 L HN -0.073 nan 8.230 nan 0.000 0.431 76 K N -0.511 119.427 120.400 -0.769 0.000 2.032 76 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 76 K C 2.067 178.412 176.600 -0.424 0.000 1.048 76 K CA 1.649 57.542 56.287 -0.657 0.000 0.927 76 K CB -0.537 31.597 32.500 -0.611 0.000 0.712 76 K HN 0.509 nan 8.250 nan 0.000 0.441 77 A N 0.957 123.572 122.820 -0.341 0.000 2.015 77 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 77 A C 1.225 178.690 177.584 -0.198 0.000 1.163 77 A CA 1.560 53.462 52.037 -0.224 0.000 0.646 77 A CB -0.368 18.526 19.000 -0.176 0.000 0.806 77 A HN 0.375 nan 8.150 nan 0.000 0.448 78 N N -0.809 117.743 118.700 -0.248 0.000 2.203 78 N HA 0.356 5.095 4.740 -0.001 0.000 0.207 78 N C 1.382 176.765 175.510 -0.211 0.000 1.130 78 N CA 0.416 53.350 53.050 -0.192 0.000 0.861 78 N CB 0.295 38.680 38.487 -0.169 0.000 1.005 78 N HN 0.399 nan 8.380 nan 0.000 0.507 79 A N 1.228 123.862 122.820 -0.311 0.000 1.883 79 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 79 A C 1.635 179.263 177.584 0.074 0.000 1.186 79 A CA 1.595 53.459 52.037 -0.288 0.000 0.624 79 A CB -0.292 18.522 19.000 -0.310 0.000 0.822 79 A HN 0.131 nan 8.150 nan 0.000 0.444 80 D N -0.453 119.967 120.400 0.034 0.000 2.104 80 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 80 D C 1.923 178.264 176.300 0.068 0.000 0.994 80 D CA 1.748 55.788 54.000 0.067 0.000 0.830 80 D CB -0.229 40.586 40.800 0.025 0.000 0.959 80 D HN 0.352 nan 8.370 nan 0.000 0.452 81 K N 0.723 121.141 120.400 0.031 0.000 2.057 81 K HA 0.011 4.330 4.320 -0.001 0.000 0.206 81 K C 2.143 178.788 176.600 0.075 0.000 1.050 81 K CA 0.570 56.879 56.287 0.037 0.000 0.935 81 K CB -0.535 31.971 32.500 0.009 0.000 0.715 81 K HN 0.129 nan 8.250 nan 0.000 0.439 82 I N 0.464 121.091 120.570 0.096 0.000 2.151 82 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 82 I C 2.108 178.363 176.117 0.230 0.000 1.080 82 I CA 1.254 62.661 61.300 0.178 0.000 1.339 82 I CB -0.296 37.837 38.000 0.222 0.000 1.039 82 I HN 0.126 nan 8.210 nan 0.000 0.409 83 L N 0.400 121.780 121.223 0.262 0.000 2.042 83 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 83 L C 1.893 178.830 176.870 0.111 0.000 1.076 83 L CA 1.390 56.342 54.840 0.187 0.000 0.749 83 L CB -0.654 41.504 42.059 0.166 0.000 0.893 83 L HN 0.383 nan 8.230 nan 0.000 0.432 84 N N 0.114 118.871 118.700 0.095 0.000 2.521 84 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 84 N C 1.039 176.587 175.510 0.065 0.000 1.146 84 N CA 0.649 53.738 53.050 0.065 0.000 0.893 84 N CB 0.245 38.763 38.487 0.051 0.000 0.975 84 N HN 0.427 nan 8.380 nan 0.000 0.451 85 K N 0.413 120.864 120.400 0.085 0.000 2.374 85 K HA 0.114 4.433 4.320 -0.001 0.000 0.202 85 K C 0.700 177.354 176.600 0.090 0.000 1.040 85 K CA -0.237 56.098 56.287 0.081 0.000 1.085 85 K CB 0.912 33.464 32.500 0.087 0.000 0.873 85 K HN 0.036 nan 8.250 nan 0.000 0.539 86 K N 0.000 120.458 120.400 0.096 0.000 2.780 86 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 86 K CA 0.000 56.342 56.287 0.092 0.000 0.838 86 K CB 0.000 32.542 32.500 0.071 0.000 1.064 86 K HN 0.000 nan 8.250 nan 0.000 0.543