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 2z4k_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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 1.127 121.641 120.500 0.023 0.000 2.698 2 R HA 0.204 4.544 4.340 0.000 0.000 0.266 2 R C -0.807 175.402 176.300 -0.152 0.000 1.026 2 R CA 0.441 56.500 56.100 -0.069 0.000 1.102 2 R CB 0.464 30.615 30.300 -0.249 0.000 0.978 2 R HN 0.599 nan 8.270 nan 0.000 0.436 3 H N 1.914 120.722 119.070 -0.437 0.000 2.483 3 H HA 0.288 4.844 4.556 0.000 0.000 0.338 3 H C -1.022 173.988 175.328 -0.530 0.000 1.152 3 H CA -0.755 55.094 56.048 -0.331 0.000 1.264 3 H CB 1.218 30.893 29.762 -0.145 0.000 1.510 3 H HN 0.426 nan 8.280 nan 0.000 0.530 4 Y N 0.085 120.498 120.300 0.189 0.000 2.433 4 Y HA 0.076 4.626 4.550 0.000 0.000 0.337 4 Y C -0.096 175.878 175.900 0.123 0.000 1.026 4 Y CA -1.011 57.164 58.100 0.125 0.000 1.037 4 Y CB 1.772 40.288 38.460 0.094 0.000 1.245 4 Y HN 0.648 nan 8.280 nan 0.000 0.443 5 E N 4.279 124.640 120.200 0.269 0.000 2.136 5 E HA 0.328 4.678 4.350 0.000 0.000 0.246 5 E C -0.971 175.724 176.600 0.159 0.000 1.017 5 E CA -0.661 55.852 56.400 0.188 0.000 0.883 5 E CB 0.163 29.947 29.700 0.139 0.000 1.199 5 E HN 0.608 nan 8.360 nan 0.000 0.447 6 I N 3.159 123.836 120.570 0.178 0.000 2.416 6 I HA 0.182 4.353 4.170 0.000 0.000 0.288 6 I C -1.119 175.088 176.117 0.149 0.000 1.051 6 I CA -0.250 61.142 61.300 0.154 0.000 1.375 6 I CB 1.519 39.631 38.000 0.187 0.000 1.407 6 I HN 0.192 nan 8.210 nan 0.000 0.516 7 V N 9.470 129.425 119.914 0.069 0.000 2.340 7 V HA 0.532 4.652 4.120 0.000 0.000 0.277 7 V C -1.021 175.037 176.094 -0.060 0.000 1.017 7 V CA -0.514 61.773 62.300 -0.021 0.000 0.820 7 V CB 0.377 32.131 31.823 -0.116 0.000 1.028 7 V HN 0.668 nan 8.190 nan 0.000 0.436 8 F N 6.077 125.853 119.950 -0.290 0.000 2.436 8 F HA 0.862 5.389 4.527 0.000 0.000 0.340 8 F C -0.353 175.257 175.800 -0.317 0.000 1.113 8 F CA -1.114 56.633 58.000 -0.422 0.000 1.022 8 F CB 1.645 40.186 39.000 -0.766 0.000 1.128 8 F HN 0.464 nan 8.300 nan 0.000 0.466 9 M N 4.083 123.415 119.600 -0.447 0.000 2.364 9 M HA 0.838 5.318 4.480 0.000 0.000 0.334 9 M C -1.662 174.470 176.300 -0.281 0.000 1.107 9 M CA -0.951 54.029 55.300 -0.533 0.000 0.988 9 M CB 1.928 33.983 32.600 -0.908 0.000 1.673 9 M HN 0.472 nan 8.290 nan 0.000 0.441 10 V N 0.288 120.092 119.914 -0.184 0.000 2.994 10 V HA 0.364 4.484 4.120 0.000 0.000 0.318 10 V C 0.248 176.338 176.094 -0.007 0.000 1.085 10 V CA -0.850 61.424 62.300 -0.043 0.000 0.998 10 V CB 1.563 33.378 31.823 -0.014 0.000 1.063 10 V HN 0.876 nan 8.190 nan 0.000 0.447 11 H N 4.806 123.850 119.070 -0.043 0.000 2.972 11 H HA 0.044 4.600 4.556 0.000 0.000 0.343 11 H C -1.582 173.742 175.328 -0.007 0.000 1.054 11 H CA -0.820 55.209 56.048 -0.032 0.000 1.412 11 H CB 1.795 31.543 29.762 -0.024 0.000 1.385 11 H HN 0.384 nan 8.280 nan 0.000 0.600 12 P HA -0.165 nan 4.420 nan 0.000 0.214 12 P C 0.194 177.553 177.300 0.098 0.000 1.163 12 P CA 1.274 64.328 63.100 -0.076 0.000 0.883 12 P CB 0.179 31.759 31.700 -0.200 0.000 0.788 13 D N 0.091 120.644 120.400 0.254 0.000 2.826 13 D HA 0.029 4.669 4.640 0.000 0.000 0.247 13 D C 1.089 177.503 176.300 0.191 0.000 1.238 13 D CA 0.564 54.708 54.000 0.240 0.000 0.894 13 D CB -0.391 40.565 40.800 0.259 0.000 1.100 13 D HN 0.186 nan 8.370 nan 0.000 0.453 14 Q N -1.276 118.614 119.800 0.150 0.000 1.932 14 Q HA 0.092 4.432 4.340 0.000 0.000 0.191 14 Q C 1.120 177.111 176.000 -0.015 0.000 0.777 14 Q CA 0.061 55.900 55.803 0.060 0.000 0.953 14 Q CB 0.505 29.285 28.738 0.071 0.000 1.231 14 Q HN 0.080 nan 8.270 nan 0.000 0.418 15 S N 1.713 117.403 115.700 -0.018 0.000 2.441 15 S HA -0.188 4.282 4.470 0.000 0.000 0.242 15 S C 1.597 176.130 174.600 -0.112 0.000 1.018 15 S CA 1.562 59.684 58.200 -0.129 0.000 0.988 15 S CB 0.047 63.289 63.200 0.071 0.000 0.778 15 S HN 0.427 nan 8.310 nan 0.000 0.498 16 E N 1.880 122.055 120.200 -0.042 0.000 2.153 16 E HA -0.181 4.169 4.350 0.000 0.000 0.194 16 E C 1.686 178.261 176.600 -0.042 0.000 0.988 16 E CA 0.883 57.266 56.400 -0.028 0.000 0.811 16 E CB -0.549 29.146 29.700 -0.008 0.000 0.746 16 E HN 0.656 nan 8.360 nan 0.000 0.466 17 Q N 0.812 120.582 119.800 -0.051 0.000 2.245 17 Q HA -0.005 4.336 4.340 0.000 0.000 0.201 17 Q C 2.495 178.459 176.000 -0.061 0.000 0.955 17 Q CA 0.843 56.622 55.803 -0.040 0.000 0.870 17 Q CB -0.095 28.638 28.738 -0.009 0.000 0.945 17 Q HN 0.104 nan 8.270 nan 0.000 0.461 18 V N 2.589 122.425 119.914 -0.131 0.000 2.236 18 V HA -0.289 3.832 4.120 0.000 0.000 0.255 18 V C -0.457 175.604 176.094 -0.054 0.000 1.068 18 V CA 2.622 64.824 62.300 -0.163 0.000 1.044 18 V CB -1.892 29.659 31.823 -0.454 0.000 0.653 18 V HN 0.366 nan 8.190 nan 0.000 0.448 19 P HA -0.134 nan 4.420 nan 0.000 0.215 19 P C 1.801 179.078 177.300 -0.038 0.000 1.157 19 P CA 2.290 65.383 63.100 -0.011 0.000 0.863 19 P CB -0.371 31.328 31.700 -0.002 0.000 0.787 20 G N 0.472 109.238 108.800 -0.056 0.000 2.459 20 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 20 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 20 G C 1.733 176.528 174.900 -0.176 0.000 1.183 20 G CA 1.650 46.700 45.100 -0.083 0.000 0.776 20 G HN 0.180 nan 8.290 nan 0.000 0.552 21 M N 0.183 119.652 119.600 -0.217 0.000 2.113 21 M HA -0.132 4.348 4.480 0.000 0.000 0.255 21 M C 2.578 178.351 176.300 -0.878 0.000 1.073 21 M CA 1.622 56.583 55.300 -0.567 0.000 1.091 21 M CB -0.674 31.804 32.600 -0.203 0.000 1.309 21 M HN 0.247 nan 8.290 nan 0.000 0.407 22 I N -0.162 120.235 120.570 -0.287 0.000 2.069 22 I HA -0.323 3.847 4.170 0.000 0.000 0.237 22 I C 2.509 178.573 176.117 -0.088 0.000 1.053 22 I CA 1.881 63.143 61.300 -0.064 0.000 1.311 22 I CB -0.747 37.307 38.000 0.091 0.000 1.030 22 I HN 0.381 nan 8.210 nan 0.000 0.398 23 E N 0.947 121.102 120.200 -0.074 0.000 2.219 23 E HA -0.251 4.099 4.350 0.000 0.000 0.198 23 E C 2.293 178.861 176.600 -0.054 0.000 0.998 23 E CA 1.216 57.592 56.400 -0.041 0.000 0.818 23 E CB 0.103 29.783 29.700 -0.034 0.000 0.741 23 E HN 0.403 nan 8.360 nan 0.000 0.477 24 R N -0.966 119.450 120.500 -0.140 0.000 2.057 24 R HA -0.036 4.304 4.340 0.000 0.000 0.224 24 R C 2.328 178.659 176.300 0.051 0.000 1.136 24 R CA 1.350 57.400 56.100 -0.083 0.000 0.968 24 R CB -0.387 29.825 30.300 -0.146 0.000 0.863 24 R HN 0.352 nan 8.270 nan 0.000 0.433 25 Y N 1.135 121.433 120.300 -0.004 0.000 2.128 25 Y HA -0.259 4.292 4.550 0.000 0.000 0.284 25 Y C 3.023 178.922 175.900 -0.002 0.000 1.154 25 Y CA 1.102 59.184 58.100 -0.029 0.000 1.149 25 Y CB -0.649 37.791 38.460 -0.033 0.000 0.976 25 Y HN 0.265 nan 8.280 nan 0.000 0.505 26 T N -1.225 113.433 114.554 0.174 0.000 2.652 26 T HA -0.260 4.090 4.350 0.000 0.000 0.267 26 T C 2.096 176.835 174.700 0.065 0.000 1.039 26 T CA 1.176 63.341 62.100 0.108 0.000 1.153 26 T CB -0.913 68.005 68.868 0.083 0.000 0.863 26 T HN 0.351 nan 8.240 nan 0.000 0.428 27 A N 2.406 125.255 122.820 0.047 0.000 1.892 27 A HA 0.158 4.478 4.320 0.000 0.000 0.218 27 A C 2.890 180.491 177.584 0.029 0.000 1.188 27 A CA 2.620 54.674 52.037 0.028 0.000 0.631 27 A CB -1.601 17.409 19.000 0.017 0.000 0.822 27 A HN 0.862 nan 8.150 nan 0.000 0.447 28 A N 0.044 122.889 122.820 0.041 0.000 1.841 28 A HA -0.148 4.172 4.320 0.000 0.000 0.216 28 A C 2.118 179.716 177.584 0.022 0.000 1.199 28 A CA 1.722 53.777 52.037 0.029 0.000 0.621 28 A CB -0.857 18.165 19.000 0.036 0.000 0.835 28 A HN 0.525 nan 8.150 nan 0.000 0.445 29 I N -0.341 120.249 120.570 0.034 0.000 2.068 29 I HA -0.338 3.832 4.170 0.000 0.000 0.238 29 I C 2.640 178.769 176.117 0.019 0.000 1.046 29 I CA 2.174 63.491 61.300 0.029 0.000 1.306 29 I CB -1.106 36.922 38.000 0.047 0.000 1.023 29 I HN 0.309 nan 8.210 nan 0.000 0.399 30 T N 0.574 115.137 114.554 0.017 0.000 2.737 30 T HA -0.184 4.166 4.350 0.000 0.000 0.269 30 T C 1.900 176.602 174.700 0.003 0.000 1.040 30 T CA 1.437 63.539 62.100 0.003 0.000 1.142 30 T CB -0.995 67.874 68.868 0.001 0.000 0.861 30 T HN 0.668 nan 8.240 nan 0.000 0.456 31 G N 1.506 110.310 108.800 0.007 0.000 2.491 31 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 31 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 31 G C 1.322 176.224 174.900 0.003 0.000 1.180 31 G CA 0.674 45.777 45.100 0.004 0.000 0.774 31 G HN 0.663 nan 8.290 nan 0.000 0.562 32 A N -0.077 122.746 122.820 0.005 0.000 2.543 32 A HA 0.440 4.760 4.320 0.000 0.000 0.258 32 A C 0.864 178.452 177.584 0.007 0.000 1.391 32 A CA 0.835 52.875 52.037 0.005 0.000 1.066 32 A CB -0.373 18.630 19.000 0.006 0.000 0.972 32 A HN 0.340 nan 8.150 nan 0.000 0.560 33 E N -2.035 118.167 120.200 0.004 0.000 3.181 33 E HA -0.173 4.177 4.350 0.000 0.000 0.293 33 E C 0.747 177.347 176.600 -0.001 0.000 0.936 33 E CA 0.959 57.360 56.400 0.001 0.000 0.975 33 E CB -2.285 27.418 29.700 0.005 0.000 1.496 33 E HN 0.877 nan 8.360 nan 0.000 0.429 34 G N 0.601 109.402 108.800 0.002 0.000 2.744 34 G HA2 0.253 4.213 3.960 0.000 0.000 0.257 34 G HA3 0.253 4.213 3.960 0.000 0.000 0.257 34 G C -0.031 174.852 174.900 -0.028 0.000 1.244 34 G CA 0.350 45.450 45.100 0.001 0.000 0.916 34 G HN 0.036 nan 8.290 nan 0.000 0.564 35 K N -0.186 120.185 120.400 -0.049 0.000 2.739 35 K HA 0.214 4.534 4.320 0.000 0.000 0.288 35 K C -0.617 175.846 176.600 -0.228 0.000 1.142 35 K CA -0.479 55.720 56.287 -0.147 0.000 1.060 35 K CB 0.710 33.118 32.500 -0.153 0.000 1.338 35 K HN 0.417 nan 8.250 nan 0.000 0.514 36 I N 3.333 123.793 120.570 -0.184 0.000 2.529 36 I HA 0.098 4.269 4.170 0.000 0.000 0.284 36 I C 0.668 176.620 176.117 -0.275 0.000 1.082 36 I CA -0.071 61.162 61.300 -0.111 0.000 1.406 36 I CB 0.790 38.784 38.000 -0.010 0.000 1.405 36 I HN 0.698 nan 8.210 nan 0.000 0.548 37 H N 3.963 123.055 119.070 0.037 0.000 2.893 37 H HA 0.397 4.953 4.556 0.000 0.000 0.270 37 H C 0.042 175.411 175.328 0.069 0.000 1.095 37 H CA -0.211 55.862 56.048 0.041 0.000 1.186 37 H CB 0.702 30.485 29.762 0.035 0.000 1.562 37 H HN 0.489 nan 8.280 nan 0.000 0.536 38 R N 0.525 121.126 120.500 0.167 0.000 2.765 38 R HA 0.397 4.737 4.340 0.000 0.000 0.277 38 R C -2.454 173.937 176.300 0.152 0.000 1.028 38 R CA -0.794 55.399 56.100 0.154 0.000 0.860 38 R CB 1.414 31.816 30.300 0.171 0.000 1.270 38 R HN 0.012 nan 8.270 nan 0.000 0.484 39 L N 2.381 123.698 121.223 0.157 0.000 2.787 39 L HA 0.388 4.728 4.340 0.000 0.000 0.260 39 L C -1.887 175.096 176.870 0.188 0.000 0.921 39 L CA -0.116 54.827 54.840 0.171 0.000 0.984 39 L CB 2.044 44.190 42.059 0.145 0.000 1.519 39 L HN 0.887 nan 8.230 nan 0.000 0.452 40 E N 3.070 123.416 120.200 0.243 0.000 2.281 40 E HA 0.216 4.567 4.350 0.000 0.000 0.266 40 E C -1.328 175.510 176.600 0.396 0.000 0.893 40 E CA -0.689 55.904 56.400 0.321 0.000 0.798 40 E CB 2.628 32.623 29.700 0.492 0.000 1.245 40 E HN 0.367 nan 8.360 nan 0.000 0.410 41 D N 3.122 123.694 120.400 0.287 0.000 2.494 41 D HA 0.054 4.694 4.640 0.000 0.000 0.217 41 D C -0.071 176.401 176.300 0.288 0.000 1.153 41 D CA -0.458 53.700 54.000 0.263 0.000 0.954 41 D CB 0.151 41.063 40.800 0.188 0.000 1.034 41 D HN 0.493 nan 8.370 nan 0.000 0.518 42 W N 3.405 124.692 121.300 -0.023 0.000 2.632 42 W HA 0.120 4.780 4.660 0.000 0.000 0.248 42 W C 1.855 178.268 176.519 -0.177 0.000 1.259 42 W CA 0.461 57.761 57.345 -0.075 0.000 1.288 42 W CB -0.865 28.562 29.460 -0.054 0.000 1.136 42 W HN 0.556 nan 8.180 nan 0.000 0.640 43 G N 0.518 109.251 108.800 -0.111 0.000 2.578 43 G HA2 -0.378 3.582 3.960 0.000 0.000 0.284 43 G HA3 -0.378 3.582 3.960 0.000 0.000 0.284 43 G C 0.277 174.772 174.900 -0.676 0.000 1.283 43 G CA 0.119 44.760 45.100 -0.765 0.000 0.944 43 G HN 0.233 nan 8.290 nan 0.000 0.558 44 R N 0.219 120.438 120.500 -0.469 0.000 2.734 44 R HA 0.524 4.864 4.340 0.000 0.000 0.266 44 R C 0.757 177.030 176.300 -0.046 0.000 1.044 44 R CA 0.705 56.711 56.100 -0.157 0.000 1.128 44 R CB 0.295 30.556 30.300 -0.065 0.000 1.010 44 R HN 0.816 nan 8.270 nan 0.000 0.461 45 R N 1.510 122.030 120.500 0.033 0.000 2.709 45 R HA 0.049 4.389 4.340 0.000 0.000 0.270 45 R C -1.699 174.629 176.300 0.048 0.000 1.038 45 R CA -0.791 55.325 56.100 0.026 0.000 0.872 45 R CB 1.176 31.474 30.300 -0.003 0.000 1.259 45 R HN 0.563 nan 8.270 nan 0.000 0.473 46 Q N 2.194 122.001 119.800 0.012 0.000 2.373 46 Q HA 0.360 4.700 4.340 0.000 0.000 0.255 46 Q C -1.191 174.831 176.000 0.037 0.000 0.980 46 Q CA 0.227 56.045 55.803 0.025 0.000 0.882 46 Q CB 0.919 29.661 28.738 0.007 0.000 1.249 46 Q HN 0.506 nan 8.270 nan 0.000 0.438 47 L N 3.172 124.421 121.223 0.043 0.000 2.325 47 L HA 0.575 4.916 4.340 0.000 0.000 0.278 47 L C 0.743 177.611 176.870 -0.005 0.000 1.023 47 L CA -0.510 54.337 54.840 0.012 0.000 0.811 47 L CB 1.608 43.647 42.059 -0.034 0.000 1.249 47 L HN 0.926 nan 8.230 nan 0.000 0.431 48 A N 3.105 125.918 122.820 -0.012 0.000 1.828 48 A HA -0.097 4.224 4.320 0.000 0.000 0.215 48 A C 0.368 178.028 177.584 0.125 0.000 1.203 48 A CA 1.468 53.554 52.037 0.083 0.000 0.614 48 A CB -0.416 18.704 19.000 0.200 0.000 0.844 48 A HN 0.666 nan 8.150 nan 0.000 0.445 49 Y N -2.158 118.169 120.300 0.045 0.000 2.487 49 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 49 Y C -2.807 173.130 175.900 0.063 0.000 1.076 49 Y CA -4.030 54.093 58.100 0.039 0.000 1.115 49 Y CB 0.373 38.851 38.460 0.029 0.000 1.235 49 Y HN 0.009 nan 8.280 nan 0.000 0.468 50 P HA 0.110 nan 4.420 nan 0.000 0.259 50 P C -0.411 176.941 177.300 0.087 0.000 1.635 50 P CA 0.295 63.466 63.100 0.119 0.000 1.199 50 P CB 0.110 31.931 31.700 0.201 0.000 1.850 51 I N 2.885 123.407 120.570 -0.079 0.000 2.505 51 I HA -0.011 4.159 4.170 0.000 0.000 0.287 51 I C 0.746 176.870 176.117 0.011 0.000 1.104 51 I CA 0.294 61.586 61.300 -0.015 0.000 1.387 51 I CB -0.504 37.392 38.000 -0.173 0.000 1.404 51 I HN 0.289 nan 8.210 nan 0.000 0.528 52 N N 6.224 124.959 118.700 0.059 0.000 2.705 52 N HA -0.273 4.468 4.740 0.000 0.000 0.255 52 N C -0.313 175.218 175.510 0.035 0.000 1.008 52 N CA 1.358 54.435 53.050 0.045 0.000 0.742 52 N CB -0.445 38.062 38.487 0.033 0.000 0.906 52 N HN 0.774 nan 8.380 nan 0.000 0.541 53 K N -1.627 118.800 120.400 0.045 0.000 1.501 53 K HA -0.153 4.167 4.320 0.000 0.000 0.829 53 K C -0.244 176.334 176.600 -0.036 0.000 2.218 53 K CA 0.665 56.969 56.287 0.028 0.000 1.473 53 K CB -0.679 31.837 32.500 0.026 0.000 2.755 53 K HN 0.709 nan 8.250 nan 0.000 0.179 54 L N -0.221 120.909 121.223 -0.156 0.000 0.606 54 L HA -0.236 4.104 4.340 0.000 0.000 0.356 54 L C 1.043 177.757 176.870 -0.262 0.000 1.005 54 L CA 1.408 56.025 54.840 -0.372 0.000 1.222 54 L CB -1.258 40.626 42.059 -0.292 0.000 0.015 54 L HN 0.964 nan 8.230 nan 0.000 0.100 55 H N -0.309 118.727 119.070 -0.058 0.000 2.567 55 H HA 0.490 5.046 4.556 0.000 0.000 0.267 55 H C -0.069 175.230 175.328 -0.048 0.000 1.148 55 H CA -0.195 55.824 56.048 -0.049 0.000 1.031 55 H CB 0.690 30.437 29.762 -0.024 0.000 1.691 55 H HN 0.435 nan 8.280 nan 0.000 0.588 56 K N 0.922 121.295 120.400 -0.045 0.000 2.535 56 K HA 0.727 5.047 4.320 0.000 0.000 0.251 56 K C -1.070 175.487 176.600 -0.072 0.000 0.942 56 K CA -0.440 55.831 56.287 -0.028 0.000 0.798 56 K CB 3.155 35.633 32.500 -0.036 0.000 1.267 56 K HN 0.193 nan 8.250 nan 0.000 0.434 57 A N 1.511 124.338 122.820 0.012 0.000 2.454 57 A HA 0.522 4.842 4.320 0.000 0.000 0.302 57 A C -1.632 175.984 177.584 0.054 0.000 1.079 57 A CA -0.660 51.341 52.037 -0.059 0.000 0.731 57 A CB 0.948 19.806 19.000 -0.237 0.000 1.299 57 A HN 0.866 nan 8.150 nan 0.000 0.413 58 H N 0.928 119.931 119.070 -0.112 0.000 2.724 58 H HA 0.527 5.084 4.556 0.000 0.000 0.278 58 H C -1.176 174.062 175.328 -0.149 0.000 1.159 58 H CA 0.016 56.043 56.048 -0.036 0.000 1.254 58 H CB -0.082 29.648 29.762 -0.053 0.000 1.412 58 H HN 0.581 nan 8.280 nan 0.000 0.488 59 Y N 2.970 123.223 120.300 -0.079 0.000 2.314 59 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 59 Y C 0.110 175.866 175.900 -0.239 0.000 1.266 59 Y CA -0.326 57.650 58.100 -0.206 0.000 1.391 59 Y CB 0.928 39.246 38.460 -0.237 0.000 1.306 59 Y HN 0.269 nan 8.280 nan 0.000 0.558 60 V N 2.892 122.593 119.914 -0.354 0.000 3.147 60 V HA 0.394 4.514 4.120 0.000 0.000 0.306 60 V C -1.133 174.768 176.094 -0.322 0.000 1.209 60 V CA -1.029 61.053 62.300 -0.363 0.000 1.023 60 V CB 2.564 33.907 31.823 -0.800 0.000 1.059 60 V HN 0.449 nan 8.190 nan 0.000 0.435 61 L N 1.572 122.750 121.223 -0.076 0.000 2.333 61 L HA 0.669 5.009 4.340 0.000 0.000 0.263 61 L C -0.040 176.939 176.870 0.182 0.000 1.014 61 L CA -0.162 54.690 54.840 0.019 0.000 0.820 61 L CB 2.171 44.283 42.059 0.088 0.000 1.352 61 L HN 0.890 nan 8.230 nan 0.000 0.421 62 M N 1.125 120.840 119.600 0.192 0.000 2.697 62 M HA 0.356 4.836 4.480 0.000 0.000 0.167 62 M C -0.806 175.613 176.300 0.199 0.000 2.110 62 M CA 0.316 55.752 55.300 0.226 0.000 1.360 62 M CB 0.224 32.982 32.600 0.262 0.000 1.312 62 M HN 0.614 nan 8.290 nan 0.000 0.624 63 N N 0.023 118.844 118.700 0.202 0.000 2.729 63 N HA -0.071 4.669 4.740 0.000 0.000 0.259 63 N C -1.229 174.416 175.510 0.225 0.000 1.119 63 N CA 0.519 53.693 53.050 0.206 0.000 0.679 63 N CB -1.696 36.905 38.487 0.190 0.000 0.892 63 N HN 0.216 nan 8.380 nan 0.000 0.558 64 V N -0.701 119.345 119.914 0.220 0.000 3.438 64 V HA 0.603 4.723 4.120 0.000 0.000 0.298 64 V C 0.847 177.028 176.094 0.145 0.000 1.148 64 V CA -0.578 61.836 62.300 0.190 0.000 0.994 64 V CB 1.959 33.874 31.823 0.154 0.000 1.236 64 V HN 0.425 nan 8.190 nan 0.000 0.455 65 E N 0.006 120.244 120.200 0.064 0.000 3.074 65 E HA 0.592 4.942 4.350 0.000 0.000 0.287 65 E C -0.950 175.637 176.600 -0.022 0.000 1.194 65 E CA -0.145 56.192 56.400 -0.105 0.000 0.836 65 E CB 0.921 30.446 29.700 -0.292 0.000 1.468 65 E HN 0.924 nan 8.360 nan 0.000 0.383 66 A N 2.988 125.837 122.820 0.048 0.000 2.485 66 A HA 0.809 5.130 4.320 0.000 0.000 0.292 66 A C -2.749 174.901 177.584 0.109 0.000 1.147 66 A CA -1.532 50.546 52.037 0.069 0.000 0.750 66 A CB 1.427 20.474 19.000 0.078 0.000 1.331 66 A HN 0.317 nan 8.150 nan 0.000 0.419 67 P HA 0.032 nan 4.420 nan 0.000 0.268 67 P C 0.401 177.791 177.300 0.150 0.000 1.205 67 P CA 0.106 63.266 63.100 0.101 0.000 0.771 67 P CB 0.700 32.435 31.700 0.060 0.000 0.858 68 Q N 2.035 121.950 119.800 0.191 0.000 2.182 68 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 68 Q C 1.704 177.739 176.000 0.059 0.000 1.000 68 Q CA 1.696 57.607 55.803 0.181 0.000 0.889 68 Q CB -0.715 28.110 28.738 0.145 0.000 0.932 68 Q HN 0.576 nan 8.270 nan 0.000 0.415 69 E N 1.307 121.532 120.200 0.042 0.000 2.017 69 E HA -0.279 4.071 4.350 0.000 0.000 0.220 69 E C 2.172 178.760 176.600 -0.021 0.000 1.032 69 E CA 2.738 59.141 56.400 0.005 0.000 0.888 69 E CB -0.219 29.486 29.700 0.008 0.000 0.801 69 E HN 0.355 nan 8.360 nan 0.000 0.503 70 V N 0.403 120.310 119.914 -0.011 0.000 2.233 70 V HA -0.318 3.802 4.120 0.000 0.000 0.252 70 V C 2.695 178.741 176.094 -0.080 0.000 1.063 70 V CA 2.384 64.662 62.300 -0.037 0.000 1.032 70 V CB -1.303 30.513 31.823 -0.012 0.000 0.645 70 V HN 0.556 nan 8.190 nan 0.000 0.446 71 I N 2.173 122.714 120.570 -0.049 0.000 2.194 71 I HA -0.300 3.870 4.170 0.000 0.000 0.246 71 I C 2.104 178.098 176.117 -0.205 0.000 1.093 71 I CA 2.568 63.800 61.300 -0.115 0.000 1.355 71 I CB -0.870 37.095 38.000 -0.057 0.000 1.046 71 I HN 0.553 nan 8.210 nan 0.000 0.413 72 D N 0.174 120.478 120.400 -0.159 0.000 2.117 72 D HA -0.218 4.423 4.640 0.000 0.000 0.197 72 D C 2.042 178.244 176.300 -0.164 0.000 0.987 72 D CA 1.520 55.425 54.000 -0.158 0.000 0.829 72 D CB -0.160 40.581 40.800 -0.097 0.000 0.961 72 D HN 0.582 nan 8.370 nan 0.000 0.460 73 E N -0.522 119.591 120.200 -0.145 0.000 2.209 73 E HA -0.174 4.176 4.350 0.000 0.000 0.196 73 E C 1.939 178.392 176.600 -0.245 0.000 0.993 73 E CA 0.440 56.753 56.400 -0.146 0.000 0.819 73 E CB -0.036 29.598 29.700 -0.111 0.000 0.745 73 E HN 0.339 nan 8.360 nan 0.000 0.477 74 L N 1.259 122.266 121.223 -0.359 0.000 2.102 74 L HA -0.068 4.273 4.340 0.000 0.000 0.202 74 L C 1.888 178.233 176.870 -0.874 0.000 1.076 74 L CA 1.611 56.041 54.840 -0.683 0.000 0.761 74 L CB -0.165 41.447 42.059 -0.745 0.000 0.921 74 L HN -0.064 nan 8.230 nan 0.000 0.444 75 E N -0.640 119.251 120.200 -0.514 0.000 2.147 75 E HA -0.290 4.060 4.350 0.000 0.000 0.199 75 E C 1.928 178.412 176.600 -0.193 0.000 1.005 75 E CA 2.111 58.350 56.400 -0.267 0.000 0.810 75 E CB -0.259 29.352 29.700 -0.147 0.000 0.736 75 E HN 0.779 nan 8.360 nan 0.000 0.460 76 T N -1.576 112.860 114.554 -0.198 0.000 2.809 76 T HA -0.124 4.226 4.350 0.000 0.000 0.260 76 T C 2.163 176.833 174.700 -0.049 0.000 1.039 76 T CA 1.569 63.621 62.100 -0.080 0.000 1.141 76 T CB -0.881 67.986 68.868 -0.003 0.000 0.869 76 T HN 0.166 nan 8.240 nan 0.000 0.437 77 T N 0.903 115.362 114.554 -0.159 0.000 2.737 77 T HA -0.119 4.232 4.350 0.000 0.000 0.269 77 T C 1.658 176.349 174.700 -0.015 0.000 1.040 77 T CA 1.239 63.284 62.100 -0.093 0.000 1.142 77 T CB -1.252 67.465 68.868 -0.251 0.000 0.861 77 T HN 0.498 nan 8.240 nan 0.000 0.456 78 F N 1.567 121.453 119.950 -0.108 0.000 2.250 78 F HA -0.082 4.445 4.527 0.000 0.000 0.301 78 F C 2.892 178.650 175.800 -0.070 0.000 1.077 78 F CA 0.254 58.192 58.000 -0.104 0.000 1.348 78 F CB -0.143 38.765 39.000 -0.154 0.000 1.040 78 F HN 0.010 nan 8.300 nan 0.000 0.509 79 R N -0.258 120.276 120.500 0.056 0.000 2.100 79 R HA -0.031 4.309 4.340 0.000 0.000 0.220 79 R C 0.795 176.969 176.300 -0.210 0.000 1.091 79 R CA 0.738 56.757 56.100 -0.136 0.000 0.986 79 R CB -0.953 29.164 30.300 -0.305 0.000 0.888 79 R HN 0.204 nan 8.270 nan 0.000 0.444 80 F N 1.421 121.387 119.950 0.027 0.000 2.949 80 F HA 0.245 4.772 4.527 0.000 0.000 0.291 80 F C 0.547 176.367 175.800 0.035 0.000 1.214 80 F CA -0.413 57.598 58.000 0.018 0.000 1.381 80 F CB -0.230 38.767 39.000 -0.005 0.000 1.066 80 F HN -0.129 nan 8.300 nan 0.000 0.520 81 N N 0.732 119.537 118.700 0.175 0.000 2.716 81 N HA 0.021 4.761 4.740 0.000 0.000 0.245 81 N C 0.482 176.058 175.510 0.109 0.000 1.495 81 N CA 0.014 53.156 53.050 0.155 0.000 0.759 81 N CB 0.268 38.874 38.487 0.198 0.000 1.261 81 N HN 0.078 nan 8.380 nan 0.000 0.515 82 D N 1.224 121.671 120.400 0.078 0.000 2.345 82 D HA -0.294 4.346 4.640 0.000 0.000 0.190 82 D C 1.744 178.067 176.300 0.038 0.000 1.024 82 D CA 1.894 55.919 54.000 0.040 0.000 0.893 82 D CB -0.235 40.576 40.800 0.019 0.000 0.907 82 D HN 0.620 nan 8.370 nan 0.000 0.452 83 A N 0.862 123.712 122.820 0.050 0.000 1.869 83 A HA -0.185 4.135 4.320 0.000 0.000 0.218 83 A C 1.544 179.184 177.584 0.094 0.000 1.203 83 A CA 1.596 53.670 52.037 0.060 0.000 0.638 83 A CB -0.857 18.188 19.000 0.075 0.000 0.831 83 A HN 0.246 nan 8.150 nan 0.000 0.450 84 V N 0.821 120.805 119.914 0.117 0.000 2.637 84 V HA 0.326 4.446 4.120 0.000 0.000 0.296 84 V C 0.594 176.712 176.094 0.041 0.000 1.046 84 V CA -0.178 62.182 62.300 0.100 0.000 1.066 84 V CB 0.282 32.207 31.823 0.169 0.000 0.968 84 V HN 0.413 nan 8.190 nan 0.000 0.483 85 I N 5.245 125.808 120.570 -0.012 0.000 6.424 85 I HA 0.435 4.605 4.170 0.000 0.000 0.182 85 I C 0.855 176.932 176.117 -0.067 0.000 0.947 85 I CA -0.921 60.359 61.300 -0.033 0.000 1.981 85 I CB -0.150 37.818 38.000 -0.053 0.000 1.368 85 I HN 0.418 nan 8.210 nan 0.000 0.516 86 R N 2.250 122.696 120.500 -0.090 0.000 2.502 86 R HA 0.079 4.419 4.340 0.000 0.000 0.292 86 R C -0.504 175.718 176.300 -0.129 0.000 0.998 86 R CA 0.399 56.448 56.100 -0.085 0.000 1.056 86 R CB 0.169 30.430 30.300 -0.066 0.000 0.939 86 R HN 0.646 nan 8.270 nan 0.000 0.411 87 S N 3.988 119.622 115.700 -0.110 0.000 2.568 87 S HA 0.731 5.201 4.470 0.000 0.000 0.293 87 S C -0.567 173.982 174.600 -0.085 0.000 1.089 87 S CA -0.868 57.239 58.200 -0.156 0.000 0.945 87 S CB 1.850 64.892 63.200 -0.263 0.000 1.077 87 S HN 0.655 nan 8.310 nan 0.000 0.485 88 M N 3.109 122.663 119.600 -0.077 0.000 2.569 88 M HA 0.716 5.196 4.480 0.000 0.000 0.279 88 M C -2.239 174.062 176.300 0.002 0.000 1.253 88 M CA -0.729 54.557 55.300 -0.025 0.000 0.867 88 M CB 2.124 34.716 32.600 -0.014 0.000 1.727 88 M HN 0.776 nan 8.290 nan 0.000 0.467 89 V N 5.222 125.148 119.914 0.019 0.000 2.653 89 V HA 0.440 4.560 4.120 0.000 0.000 0.298 89 V C -1.154 174.981 176.094 0.067 0.000 1.097 89 V CA -0.562 61.763 62.300 0.043 0.000 0.908 89 V CB 2.093 33.914 31.823 -0.003 0.000 1.024 89 V HN 0.991 nan 8.190 nan 0.000 0.435 90 M N 5.130 124.802 119.600 0.120 0.000 2.116 90 M HA 0.580 5.060 4.480 0.000 0.000 0.235 90 M C 0.648 177.114 176.300 0.276 0.000 1.193 90 M CA -0.500 54.886 55.300 0.143 0.000 0.959 90 M CB 1.169 33.834 32.600 0.108 0.000 1.313 90 M HN 0.876 nan 8.290 nan 0.000 0.530 91 R N -0.902 119.726 120.500 0.213 0.000 2.751 91 R HA 0.507 4.847 4.340 0.000 0.000 0.217 91 R C 0.974 177.297 176.300 0.039 0.000 1.436 91 R CA -0.593 55.633 56.100 0.209 0.000 1.006 91 R CB -0.625 29.742 30.300 0.112 0.000 2.065 91 R HN 0.480 nan 8.270 nan 0.000 0.525 92 T N 0.407 114.893 114.554 -0.113 0.000 2.508 92 T HA -0.060 4.291 4.350 0.000 0.000 0.249 92 T C 0.081 174.679 174.700 -0.169 0.000 1.173 92 T CA 1.552 63.533 62.100 -0.198 0.000 1.275 92 T CB -0.537 68.103 68.868 -0.379 0.000 0.883 92 T HN 0.677 nan 8.240 nan 0.000 0.394 93 K N -0.066 120.195 120.400 -0.231 0.000 3.341 93 K HA -0.188 4.132 4.320 0.000 0.000 0.305 93 K C -0.434 176.077 176.600 -0.148 0.000 1.270 93 K CA 0.780 56.951 56.287 -0.193 0.000 0.897 93 K CB -2.303 30.152 32.500 -0.076 0.000 1.264 93 K HN 0.817 nan 8.250 nan 0.000 0.468 94 H N -1.633 117.245 119.070 -0.319 0.000 3.905 94 H HA -0.038 4.518 4.556 0.000 0.000 0.316 94 H C 0.258 175.516 175.328 -0.118 0.000 0.831 94 H CA -0.219 55.644 56.048 -0.308 0.000 0.929 94 H CB -0.489 29.178 29.762 -0.158 0.000 1.374 94 H HN 0.538 nan 8.280 nan 0.000 0.337 95 A N 3.726 126.668 122.820 0.204 0.000 2.538 95 A HA 0.096 4.416 4.320 0.000 0.000 0.282 95 A C 0.889 178.492 177.584 0.032 0.000 0.945 95 A CA 0.921 53.023 52.037 0.110 0.000 1.041 95 A CB -0.222 18.430 19.000 -0.580 0.000 0.791 95 A HN 0.419 nan 8.150 nan 0.000 0.445 96 V N 3.288 123.252 119.914 0.084 0.000 3.336 96 V HA 0.713 4.833 4.120 0.000 0.000 0.304 96 V C 0.825 176.985 176.094 0.110 0.000 1.073 96 V CA -0.077 62.276 62.300 0.088 0.000 1.074 96 V CB 1.424 33.305 31.823 0.097 0.000 1.161 96 V HN 0.989 nan 8.190 nan 0.000 0.460 97 T N 0.836 115.451 114.554 0.102 0.000 2.885 97 T HA 0.439 4.789 4.350 0.000 0.000 0.322 97 T C -0.545 174.211 174.700 0.093 0.000 1.387 97 T CA -0.209 61.957 62.100 0.110 0.000 1.041 97 T CB 1.773 70.703 68.868 0.104 0.000 1.287 97 T HN 1.192 nan 8.240 nan 0.000 0.491 98 E N 1.506 121.762 120.200 0.094 0.000 6.948 98 E HA -0.131 4.220 4.350 0.000 0.000 0.167 98 E C 0.317 176.963 176.600 0.077 0.000 1.490 98 E CA 1.490 57.936 56.400 0.076 0.000 2.589 98 E CB -1.239 28.493 29.700 0.054 0.000 1.795 98 E HN 2.396 nan 8.360 nan 0.000 0.425 99 A N -0.588 122.264 122.820 0.052 0.000 6.086 99 A HA 0.042 4.362 4.320 0.000 0.000 0.252 99 A C 0.812 178.433 177.584 0.062 0.000 2.197 99 A CA 2.917 54.980 52.037 0.043 0.000 0.706 99 A CB -2.220 16.810 19.000 0.050 0.000 1.023 99 A HN 2.562 nan 8.150 nan 0.000 0.358 100 S N 0.000 115.743 115.700 0.072 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.279 58.200 0.132 0.000 1.107 100 S CB 0.000 63.381 63.200 0.302 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517