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 2vhp_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS DATA SEQUENCE P 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 0.000 176.129 176.300 -0.285 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 R N 2.551 122.872 120.500 -0.299 0.000 2.441 2 R HA 0.407 4.747 4.340 -0.000 0.000 0.284 2 R C -0.258 175.602 176.300 -0.733 0.000 1.070 2 R CA -0.182 55.656 56.100 -0.437 0.000 1.047 2 R CB 0.839 30.880 30.300 -0.430 0.000 1.016 2 R HN 0.639 nan 8.270 nan 0.000 0.477 3 H N 2.377 121.062 119.070 -0.642 0.000 2.597 3 H HA 0.144 4.700 4.556 -0.000 0.000 0.370 3 H C -0.847 174.058 175.328 -0.706 0.000 1.281 3 H CA 0.071 55.797 56.048 -0.537 0.000 1.422 3 H CB 0.718 30.281 29.762 -0.331 0.000 1.524 3 H HN 0.478 nan 8.280 nan 0.000 0.607 4 Y N -0.356 119.983 120.300 0.065 0.000 2.323 4 Y HA 0.060 4.610 4.550 -0.000 0.000 0.322 4 Y C -0.052 175.875 175.900 0.045 0.000 1.133 4 Y CA -0.760 57.359 58.100 0.032 0.000 1.093 4 Y CB 1.265 39.726 38.460 0.001 0.000 1.203 4 Y HN 0.620 nan 8.280 nan 0.000 0.427 5 E N 4.084 124.400 120.200 0.192 0.000 1.865 5 E HA 0.314 4.664 4.350 -0.000 0.000 0.269 5 E C -0.936 175.738 176.600 0.123 0.000 1.177 5 E CA -0.454 56.031 56.400 0.142 0.000 0.932 5 E CB 0.223 29.984 29.700 0.101 0.000 1.066 5 E HN 0.544 nan 8.360 nan 0.000 0.405 6 I N 4.500 125.152 120.570 0.137 0.000 2.339 6 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 6 I C -1.113 175.111 176.117 0.178 0.000 0.994 6 I CA -0.540 60.826 61.300 0.111 0.000 1.191 6 I CB 1.394 39.444 38.000 0.083 0.000 1.343 6 I HN 0.228 nan 8.210 nan 0.000 0.458 7 V N 8.260 128.252 119.914 0.130 0.000 3.166 7 V HA 0.885 5.005 4.120 -0.000 0.000 0.317 7 V C -1.046 175.203 176.094 0.258 0.000 1.136 7 V CA -0.399 61.971 62.300 0.116 0.000 1.035 7 V CB 1.948 33.713 31.823 -0.096 0.000 1.110 7 V HN 0.985 nan 8.190 nan 0.000 0.450 8 F N 1.732 121.704 119.950 0.036 0.000 2.842 8 F HA 0.660 5.187 4.527 -0.000 0.000 0.319 8 F C -1.241 174.697 175.800 0.231 0.000 1.159 8 F CA -1.219 56.846 58.000 0.107 0.000 0.902 8 F CB 1.460 40.658 39.000 0.329 0.000 1.311 8 F HN 0.688 nan 8.300 nan 0.000 0.453 9 M N 2.111 121.969 119.600 0.431 0.000 2.259 9 M HA 0.817 5.297 4.480 -0.000 0.000 0.304 9 M C -2.161 174.410 176.300 0.452 0.000 1.019 9 M CA -0.948 54.597 55.300 0.408 0.000 0.922 9 M CB 1.880 34.753 32.600 0.454 0.000 1.600 9 M HN 0.471 nan 8.290 nan 0.000 0.433 10 V N 2.691 122.831 119.914 0.376 0.000 2.427 10 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 10 V C 0.163 176.413 176.094 0.261 0.000 1.034 10 V CA -0.309 62.196 62.300 0.341 0.000 0.893 10 V CB 1.116 33.120 31.823 0.302 0.000 0.982 10 V HN 0.994 nan 8.190 nan 0.000 0.452 11 H N 7.862 127.028 119.070 0.160 0.000 3.174 11 H HA -0.087 4.469 4.556 -0.000 0.000 0.323 11 H C -1.936 173.447 175.328 0.093 0.000 1.022 11 H CA 0.268 56.381 56.048 0.110 0.000 1.322 11 H CB 0.603 30.419 29.762 0.090 0.000 1.229 11 H HN 0.421 nan 8.280 nan 0.000 0.597 12 P HA -0.179 nan 4.420 nan 0.000 0.199 12 P C 1.343 178.491 177.300 -0.253 0.000 1.118 12 P CA 1.245 64.094 63.100 -0.418 0.000 0.913 12 P CB 0.031 31.446 31.700 -0.474 0.000 0.738 13 D N -0.775 119.456 120.400 -0.281 0.000 2.200 13 D HA -0.242 4.398 4.640 -0.000 0.000 0.192 13 D C 1.717 178.114 176.300 0.162 0.000 1.008 13 D CA 1.320 55.349 54.000 0.049 0.000 0.872 13 D CB -0.271 40.652 40.800 0.205 0.000 0.923 13 D HN 0.153 nan 8.370 nan 0.000 0.447 14 Q N 0.072 120.092 119.800 0.367 0.000 2.541 14 Q HA -0.072 4.268 4.340 -0.000 0.000 0.215 14 Q C 1.880 177.969 176.000 0.148 0.000 0.977 14 Q CA 0.464 56.411 55.803 0.240 0.000 0.934 14 Q CB -0.088 28.808 28.738 0.263 0.000 0.988 14 Q HN 0.347 nan 8.270 nan 0.000 0.521 15 S N -0.347 115.432 115.700 0.132 0.000 2.584 15 S HA -0.175 4.295 4.470 -0.000 0.000 0.240 15 S C 1.555 176.212 174.600 0.096 0.000 0.975 15 S CA 0.968 59.251 58.200 0.138 0.000 0.949 15 S CB -0.097 63.228 63.200 0.208 0.000 0.761 15 S HN 0.466 nan 8.310 nan 0.000 0.536 16 E N 1.359 121.602 120.200 0.073 0.000 2.085 16 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 16 E C 2.116 178.731 176.600 0.024 0.000 0.994 16 E CA 1.332 57.759 56.400 0.046 0.000 0.801 16 E CB -0.417 29.306 29.700 0.039 0.000 0.743 16 E HN 0.803 nan 8.360 nan 0.000 0.453 17 Q N 0.450 120.261 119.800 0.018 0.000 2.488 17 Q HA -0.060 4.280 4.340 -0.000 0.000 0.211 17 Q C 2.011 177.988 176.000 -0.038 0.000 0.967 17 Q CA 0.349 56.143 55.803 -0.015 0.000 0.926 17 Q CB 0.193 28.919 28.738 -0.020 0.000 0.992 17 Q HN 0.231 nan 8.270 nan 0.000 0.506 18 V N 2.340 122.238 119.914 -0.026 0.000 2.280 18 V HA -0.295 3.825 4.120 -0.000 0.000 0.258 18 V C -0.678 175.373 176.094 -0.071 0.000 1.081 18 V CA 2.623 64.878 62.300 -0.075 0.000 1.070 18 V CB -1.400 30.335 31.823 -0.147 0.000 0.666 18 V HN 0.523 nan 8.190 nan 0.000 0.450 19 P HA -0.051 nan 4.420 nan 0.000 0.213 19 P C 1.841 179.095 177.300 -0.076 0.000 1.169 19 P CA 1.961 65.037 63.100 -0.041 0.000 0.885 19 P CB -0.413 31.275 31.700 -0.020 0.000 0.779 20 G N 0.431 109.180 108.800 -0.084 0.000 2.505 20 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 20 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 20 G C 1.698 176.480 174.900 -0.195 0.000 1.145 20 G CA 1.659 46.694 45.100 -0.108 0.000 0.761 20 G HN 0.196 nan 8.290 nan 0.000 0.571 21 M N -0.076 119.354 119.600 -0.283 0.000 2.084 21 M HA 0.023 4.503 4.480 -0.000 0.000 0.259 21 M C 2.618 178.509 176.300 -0.681 0.000 1.072 21 M CA 1.426 56.360 55.300 -0.610 0.000 1.107 21 M CB -0.524 31.707 32.600 -0.616 0.000 1.299 21 M HN 0.163 nan 8.290 nan 0.000 0.413 22 I N -0.081 120.306 120.570 -0.305 0.000 2.145 22 I HA -0.355 3.815 4.170 -0.000 0.000 0.244 22 I C 2.499 178.631 176.117 0.026 0.000 1.075 22 I CA 1.595 62.887 61.300 -0.014 0.000 1.332 22 I CB -0.555 37.486 38.000 0.069 0.000 1.033 22 I HN 0.404 nan 8.210 nan 0.000 0.410 23 E N 0.733 120.915 120.200 -0.031 0.000 2.007 23 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 23 E C 1.974 178.573 176.600 -0.001 0.000 0.999 23 E CA 1.159 57.558 56.400 -0.002 0.000 0.811 23 E CB -0.105 29.583 29.700 -0.019 0.000 0.762 23 E HN 0.414 nan 8.360 nan 0.000 0.450 24 R N -0.335 120.121 120.500 -0.074 0.000 2.362 24 R HA -0.052 4.288 4.340 -0.000 0.000 0.204 24 R C 1.256 177.568 176.300 0.020 0.000 1.088 24 R CA 0.370 56.434 56.100 -0.059 0.000 1.121 24 R CB -0.066 30.164 30.300 -0.116 0.000 0.954 24 R HN 0.414 nan 8.270 nan 0.000 0.478 25 Y N -1.513 118.771 120.300 -0.026 0.000 2.506 25 Y HA -0.071 4.479 4.550 -0.000 0.000 0.287 25 Y C 2.652 178.552 175.900 0.001 0.000 1.147 25 Y CA 0.648 58.730 58.100 -0.031 0.000 1.241 25 Y CB 0.554 39.000 38.460 -0.024 0.000 1.279 25 Y HN 0.182 nan 8.280 nan 0.000 0.527 26 T N -1.878 112.798 114.554 0.202 0.000 3.118 26 T HA 0.057 4.407 4.350 -0.000 0.000 0.260 26 T C 1.485 176.236 174.700 0.085 0.000 1.139 26 T CA 0.632 62.806 62.100 0.123 0.000 1.085 26 T CB -0.079 68.856 68.868 0.113 0.000 0.934 26 T HN 0.230 nan 8.240 nan 0.000 0.518 27 A N 0.200 123.068 122.820 0.080 0.000 2.235 27 A HA 0.720 5.040 4.320 -0.000 0.000 0.208 27 A C 2.276 179.886 177.584 0.043 0.000 1.172 27 A CA 0.762 52.828 52.037 0.049 0.000 0.786 27 A CB -0.628 18.391 19.000 0.031 0.000 0.804 27 A HN 0.727 nan 8.150 nan 0.000 0.479 28 A N -0.576 122.276 122.820 0.054 0.000 2.026 28 A HA 0.328 4.648 4.320 -0.000 0.000 0.198 28 A C 1.750 179.354 177.584 0.034 0.000 1.390 28 A CA 0.536 52.596 52.037 0.039 0.000 0.915 28 A CB -0.143 18.881 19.000 0.041 0.000 0.974 28 A HN 0.340 nan 8.150 nan 0.000 0.477 29 I N 0.034 120.629 120.570 0.041 0.000 2.286 29 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 29 I C 2.304 178.440 176.117 0.031 0.000 1.104 29 I CA 1.654 62.974 61.300 0.033 0.000 1.397 29 I CB -0.835 37.189 38.000 0.039 0.000 1.072 29 I HN 0.137 nan 8.210 nan 0.000 0.417 30 T N 0.712 115.290 114.554 0.041 0.000 2.803 30 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 30 T C 1.609 176.325 174.700 0.027 0.000 1.052 30 T CA 1.611 63.733 62.100 0.037 0.000 1.136 30 T CB -0.453 68.439 68.868 0.040 0.000 0.864 30 T HN 0.616 nan 8.240 nan 0.000 0.467 31 G N -0.403 108.412 108.800 0.024 0.000 3.523 31 G HA2 0.483 4.443 3.960 -0.000 0.000 0.270 31 G HA3 0.483 4.443 3.960 -0.000 0.000 0.270 31 G C 0.726 175.635 174.900 0.014 0.000 1.134 31 G CA 0.322 45.432 45.100 0.018 0.000 0.825 31 G HN 0.486 nan 8.290 nan 0.000 0.534 32 A N 0.355 123.183 122.820 0.013 0.000 2.571 32 A HA 0.486 4.805 4.320 -0.000 0.000 0.274 32 A C 0.889 178.475 177.584 0.004 0.000 1.196 32 A CA 0.115 52.157 52.037 0.008 0.000 0.957 32 A CB 0.083 19.088 19.000 0.008 0.000 1.150 32 A HN 0.192 nan 8.150 nan 0.000 0.539 33 E N -1.044 119.160 120.200 0.007 0.000 2.553 33 E HA -0.166 4.184 4.350 -0.000 0.000 0.264 33 E C 0.461 177.059 176.600 -0.003 0.000 1.068 33 E CA 0.897 57.300 56.400 0.005 0.000 0.774 33 E CB -2.259 27.442 29.700 0.002 0.000 1.349 33 E HN 0.816 nan 8.360 nan 0.000 0.404 34 G N -0.009 108.788 108.800 -0.004 0.000 2.491 34 G HA2 0.642 4.602 3.960 -0.000 0.000 0.327 34 G HA3 0.642 4.602 3.960 -0.000 0.000 0.327 34 G C -0.293 174.605 174.900 -0.003 0.000 1.189 34 G CA -0.724 44.361 45.100 -0.025 0.000 0.956 34 G HN -0.033 nan 8.290 nan 0.000 0.491 35 K N -0.436 119.942 120.400 -0.037 0.000 2.385 35 K HA 0.517 4.837 4.320 -0.000 0.000 0.248 35 K C -1.000 175.627 176.600 0.044 0.000 0.955 35 K CA -0.729 55.593 56.287 0.058 0.000 0.816 35 K CB 2.897 35.527 32.500 0.217 0.000 1.250 35 K HN 0.319 nan 8.250 nan 0.000 0.434 36 I N 2.209 122.937 120.570 0.264 0.000 2.390 36 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 36 I C -0.544 175.812 176.117 0.399 0.000 1.016 36 I CA -0.566 60.880 61.300 0.243 0.000 1.151 36 I CB 0.687 38.782 38.000 0.159 0.000 1.293 36 I HN 0.463 nan 8.210 nan 0.000 0.458 37 H N 6.948 126.063 119.070 0.074 0.000 2.673 37 H HA 0.495 5.051 4.556 -0.000 0.000 0.293 37 H C -0.090 175.288 175.328 0.083 0.000 1.065 37 H CA -0.788 55.307 56.048 0.078 0.000 1.236 37 H CB 1.179 30.998 29.762 0.095 0.000 1.389 37 H HN 0.576 nan 8.280 nan 0.000 0.481 38 R N 2.226 122.817 120.500 0.152 0.000 3.927 38 R HA -0.196 4.144 4.340 -0.000 0.000 0.474 38 R C -1.797 174.579 176.300 0.127 0.000 0.243 38 R CA 0.377 56.544 56.100 0.112 0.000 1.488 38 R CB -0.230 30.138 30.300 0.113 0.000 1.110 38 R HN 0.601 nan 8.270 nan 0.000 0.513 39 L N -0.049 121.238 121.223 0.107 0.000 4.580 39 L HA 0.205 4.545 4.340 -0.000 0.000 0.231 39 L C 0.094 177.024 176.870 0.100 0.000 1.087 39 L CA -0.404 54.514 54.840 0.131 0.000 1.397 39 L CB -0.912 41.241 42.059 0.156 0.000 1.856 39 L HN 0.920 nan 8.230 nan 0.000 0.706 40 E N 1.709 121.955 120.200 0.077 0.000 4.160 40 E HA 0.233 4.583 4.350 -0.000 0.000 0.567 40 E C -0.309 176.302 176.600 0.018 0.000 0.435 40 E CA 0.641 57.025 56.400 -0.027 0.000 3.714 40 E CB 0.320 29.903 29.700 -0.194 0.000 2.058 40 E HN 0.725 nan 8.360 nan 0.000 0.333 41 D N -3.157 117.214 120.400 -0.047 0.000 3.151 41 D HA 0.029 4.669 4.640 -0.000 0.000 0.281 41 D C -1.732 174.551 176.300 -0.027 0.000 1.014 41 D CA -0.294 53.780 54.000 0.125 0.000 0.737 41 D CB -0.333 40.518 40.800 0.085 0.000 2.023 41 D HN 0.398 nan 8.370 nan 0.000 0.481 42 W N 1.448 122.837 121.300 0.149 0.000 1.526 42 W HA 0.464 5.124 4.660 -0.000 0.000 0.218 42 W C 1.127 177.600 176.519 -0.078 0.000 0.797 42 W CA 0.305 57.695 57.345 0.076 0.000 0.997 42 W CB -0.016 29.548 29.460 0.173 0.000 0.926 42 W HN 0.827 nan 8.180 nan 0.000 0.483 43 G N 2.637 111.454 108.800 0.028 0.000 2.622 43 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.272 43 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.272 43 G C 0.468 174.971 174.900 -0.662 0.000 1.308 43 G CA 0.077 44.738 45.100 -0.733 0.000 0.919 43 G HN 0.348 nan 8.290 nan 0.000 0.565 44 R N 1.041 121.192 120.500 -0.581 0.000 2.808 44 R HA 0.114 4.454 4.340 -0.000 0.000 0.248 44 R C 0.368 176.507 176.300 -0.268 0.000 1.539 44 R CA 0.170 56.057 56.100 -0.354 0.000 1.071 44 R CB -0.494 29.660 30.300 -0.244 0.000 1.172 44 R HN 0.590 nan 8.270 nan 0.000 0.579 45 R N 2.589 122.880 120.500 -0.349 0.000 2.308 45 R HA 0.017 4.357 4.340 -0.000 0.000 0.305 45 R C -0.204 175.945 176.300 -0.251 0.000 1.053 45 R CA -0.522 55.406 56.100 -0.286 0.000 0.957 45 R CB 0.865 30.925 30.300 -0.401 0.000 1.022 45 R HN 0.650 nan 8.270 nan 0.000 0.461 46 Q N 4.055 123.778 119.800 -0.128 0.000 2.293 46 Q HA 0.223 4.563 4.340 -0.000 0.000 0.263 46 Q C -0.896 175.076 176.000 -0.046 0.000 1.002 46 Q CA -0.055 55.705 55.803 -0.073 0.000 0.910 46 Q CB 0.776 29.498 28.738 -0.027 0.000 1.185 46 Q HN 0.428 nan 8.270 nan 0.000 0.401 47 L N 2.408 123.625 121.223 -0.010 0.000 2.439 47 L HA 0.422 4.762 4.340 -0.000 0.000 0.261 47 L C 1.214 178.066 176.870 -0.030 0.000 1.153 47 L CA -0.327 54.512 54.840 -0.001 0.000 0.808 47 L CB 0.530 42.630 42.059 0.068 0.000 1.126 47 L HN 0.963 nan 8.230 nan 0.000 0.460 48 A N 1.763 124.476 122.820 -0.179 0.000 1.969 48 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 48 A C 0.543 178.005 177.584 -0.202 0.000 1.169 48 A CA 1.170 53.027 52.037 -0.301 0.000 0.635 48 A CB -0.345 18.314 19.000 -0.568 0.000 0.810 48 A HN 0.771 nan 8.150 nan 0.000 0.445 49 Y N -4.895 115.419 120.300 0.023 0.000 2.705 49 Y HA 0.566 5.116 4.550 -0.000 0.000 0.332 49 Y C -2.779 173.145 175.900 0.040 0.000 1.221 49 Y CA -2.517 55.585 58.100 0.003 0.000 1.059 49 Y CB 0.902 39.362 38.460 -0.001 0.000 1.298 49 Y HN -0.176 nan 8.280 nan 0.000 0.459 50 P HA 0.084 nan 4.420 nan 0.000 0.235 50 P C -0.318 177.058 177.300 0.126 0.000 1.720 50 P CA 0.503 63.713 63.100 0.185 0.000 1.003 50 P CB -0.403 31.352 31.700 0.091 0.000 1.968 51 I N 1.678 122.378 120.570 0.216 0.000 2.598 51 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 51 I C 1.061 177.250 176.117 0.120 0.000 1.140 51 I CA 0.716 62.094 61.300 0.131 0.000 1.420 51 I CB -0.455 37.703 38.000 0.263 0.000 1.387 51 I HN 0.124 nan 8.210 nan 0.000 0.553 52 N N 4.216 122.958 118.700 0.071 0.000 2.765 52 N HA -0.282 4.458 4.740 -0.000 0.000 0.248 52 N C -0.427 175.138 175.510 0.092 0.000 1.063 52 N CA 1.408 54.507 53.050 0.081 0.000 0.862 52 N CB -0.495 38.064 38.487 0.120 0.000 1.145 52 N HN 0.678 nan 8.380 nan 0.000 0.581 53 K N -0.530 119.926 120.400 0.092 0.000 6.357 53 K HA -0.180 4.140 4.320 -0.000 0.000 0.664 53 K C -1.427 175.254 176.600 0.135 0.000 1.803 53 K CA 1.053 57.408 56.287 0.112 0.000 1.595 53 K CB -1.084 31.465 32.500 0.082 0.000 1.816 53 K HN 0.457 nan 8.250 nan 0.000 0.323 54 L N 6.348 127.669 121.223 0.164 0.000 5.407 54 L HA -0.032 4.308 4.340 -0.000 0.000 0.235 54 L C -0.118 176.784 176.870 0.054 0.000 1.189 54 L CA 0.015 54.898 54.840 0.072 0.000 1.078 54 L CB -0.466 41.631 42.059 0.064 0.000 1.613 54 L HN 0.784 nan 8.230 nan 0.000 0.481 55 H N 1.629 120.720 119.070 0.035 0.000 3.775 55 H HA 0.416 4.972 4.556 -0.000 0.000 0.200 55 H C -0.245 175.070 175.328 -0.021 0.000 1.655 55 H CA -0.092 55.972 56.048 0.027 0.000 1.359 55 H CB 0.124 29.907 29.762 0.034 0.000 1.643 55 H HN 0.424 nan 8.280 nan 0.000 0.706 56 K N 0.629 120.984 120.400 -0.075 0.000 2.572 56 K HA 0.654 4.974 4.320 -0.000 0.000 0.263 56 K C -1.683 174.831 176.600 -0.143 0.000 0.932 56 K CA -0.615 55.594 56.287 -0.131 0.000 0.838 56 K CB 2.752 35.146 32.500 -0.177 0.000 1.366 56 K HN 0.458 nan 8.250 nan 0.000 0.425 57 A N 1.934 124.633 122.820 -0.201 0.000 2.582 57 A HA 0.338 4.658 4.320 -0.000 0.000 0.297 57 A C -1.686 175.723 177.584 -0.291 0.000 1.059 57 A CA -0.696 51.235 52.037 -0.177 0.000 0.705 57 A CB 0.724 19.692 19.000 -0.053 0.000 1.279 57 A HN 0.876 nan 8.150 nan 0.000 0.404 58 H N 0.189 119.152 119.070 -0.180 0.000 2.836 58 H HA 0.444 5.000 4.556 -0.000 0.000 0.368 58 H C -0.661 174.588 175.328 -0.131 0.000 1.164 58 H CA 1.545 57.514 56.048 -0.133 0.000 1.425 58 H CB 0.338 30.096 29.762 -0.007 0.000 1.414 58 H HN 0.587 nan 8.280 nan 0.000 0.614 59 Y N 0.571 121.018 120.300 0.244 0.000 2.693 59 Y HA 0.479 5.029 4.550 -0.000 0.000 0.331 59 Y C -0.112 175.759 175.900 -0.047 0.000 1.092 59 Y CA -0.773 57.315 58.100 -0.021 0.000 1.131 59 Y CB 0.805 39.174 38.460 -0.152 0.000 1.318 59 Y HN 0.355 nan 8.280 nan 0.000 0.510 60 V N -0.006 119.829 119.914 -0.130 0.000 3.554 60 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 60 V C -1.602 174.582 176.094 0.151 0.000 1.435 60 V CA -0.928 61.343 62.300 -0.049 0.000 0.978 60 V CB 2.397 34.003 31.823 -0.362 0.000 1.144 60 V HN 0.399 nan 8.190 nan 0.000 0.479 61 L N 0.129 121.468 121.223 0.193 0.000 2.781 61 L HA 0.394 4.734 4.340 -0.000 0.000 0.256 61 L C -0.541 176.474 176.870 0.241 0.000 0.930 61 L CA 0.087 55.076 54.840 0.248 0.000 0.967 61 L CB 1.839 44.106 42.059 0.348 0.000 1.551 61 L HN 0.771 nan 8.230 nan 0.000 0.445 62 M N 1.937 121.674 119.600 0.227 0.000 2.662 62 M HA 0.341 4.821 4.480 -0.000 0.000 0.214 62 M C 0.641 177.048 176.300 0.178 0.000 1.737 62 M CA 0.899 56.325 55.300 0.211 0.000 1.143 62 M CB 0.202 32.932 32.600 0.217 0.000 1.350 62 M HN 0.718 nan 8.290 nan 0.000 0.572 63 N N -0.427 118.376 118.700 0.172 0.000 2.708 63 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 63 N C -0.265 175.335 175.510 0.150 0.000 1.123 63 N CA 0.697 53.845 53.050 0.163 0.000 0.739 63 N CB -2.053 36.532 38.487 0.163 0.000 1.113 63 N HN 0.243 nan 8.380 nan 0.000 0.561 64 V N -0.438 119.559 119.914 0.138 0.000 3.898 64 V HA 0.259 4.379 4.120 -0.000 0.000 0.270 64 V C 0.914 176.983 176.094 -0.042 0.000 0.952 64 V CA 0.111 62.450 62.300 0.065 0.000 0.958 64 V CB 0.729 32.602 31.823 0.084 0.000 1.230 64 V HN 0.373 nan 8.190 nan 0.000 0.425 65 E N -0.708 119.412 120.200 -0.133 0.000 2.531 65 E HA 0.577 4.927 4.350 -0.000 0.000 0.323 65 E C -1.113 175.367 176.600 -0.201 0.000 0.908 65 E CA 0.067 56.276 56.400 -0.318 0.000 0.792 65 E CB 1.181 30.482 29.700 -0.665 0.000 1.360 65 E HN 1.063 nan 8.360 nan 0.000 0.394 66 A N 4.043 126.801 122.820 -0.102 0.000 2.540 66 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 66 A C -2.964 174.645 177.584 0.041 0.000 1.083 66 A CA -1.086 50.937 52.037 -0.024 0.000 0.650 66 A CB 1.567 20.582 19.000 0.025 0.000 1.292 66 A HN 0.347 nan 8.150 nan 0.000 0.435 67 P HA 0.142 nan 4.420 nan 0.000 0.276 67 P C 0.246 177.602 177.300 0.093 0.000 1.230 67 P CA -0.023 63.107 63.100 0.051 0.000 0.776 67 P CB 0.982 32.693 31.700 0.019 0.000 0.888 68 Q N 2.049 121.921 119.800 0.120 0.000 2.515 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.215 68 Q C 1.081 177.096 176.000 0.024 0.000 0.983 68 Q CA 1.540 57.390 55.803 0.079 0.000 0.905 68 Q CB -0.493 28.296 28.738 0.086 0.000 0.961 68 Q HN 0.560 nan 8.270 nan 0.000 0.503 69 E N 0.834 121.050 120.200 0.027 0.000 2.427 69 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 69 E C 1.719 178.325 176.600 0.010 0.000 1.028 69 E CA 0.817 57.226 56.400 0.014 0.000 0.864 69 E CB 0.409 30.118 29.700 0.014 0.000 0.813 69 E HN 0.419 nan 8.360 nan 0.000 0.514 70 V N -2.185 117.736 119.914 0.012 0.000 3.307 70 V HA 0.170 4.290 4.120 -0.000 0.000 0.244 70 V C 1.784 177.872 176.094 -0.010 0.000 1.196 70 V CA 0.143 62.447 62.300 0.007 0.000 1.132 70 V CB 0.040 31.871 31.823 0.013 0.000 0.875 70 V HN 0.167 nan 8.190 nan 0.000 0.468 71 I N 0.680 121.233 120.570 -0.028 0.000 3.428 71 I HA 0.006 4.176 4.170 -0.000 0.000 0.286 71 I C 1.852 177.918 176.117 -0.086 0.000 1.287 71 I CA 1.061 62.308 61.300 -0.088 0.000 1.396 71 I CB 0.052 37.929 38.000 -0.205 0.000 1.062 71 I HN 0.316 nan 8.210 nan 0.000 0.471 72 D N 1.204 121.575 120.400 -0.048 0.000 2.123 72 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 72 D C 1.898 178.196 176.300 -0.003 0.000 0.976 72 D CA 1.219 55.199 54.000 -0.032 0.000 0.831 72 D CB 0.194 40.985 40.800 -0.015 0.000 0.974 72 D HN 0.448 nan 8.370 nan 0.000 0.469 73 E N 1.182 121.386 120.200 0.007 0.000 1.992 73 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 73 E C 2.233 178.860 176.600 0.045 0.000 1.007 73 E CA 0.535 56.952 56.400 0.029 0.000 0.857 73 E CB -0.638 29.075 29.700 0.022 0.000 0.796 73 E HN 0.152 nan 8.360 nan 0.000 0.486 74 L N 1.738 122.975 121.223 0.024 0.000 2.077 74 L HA -0.376 3.964 4.340 -0.000 0.000 0.231 74 L C 2.311 179.241 176.870 0.101 0.000 1.100 74 L CA 2.788 57.637 54.840 0.015 0.000 0.819 74 L CB -0.997 41.021 42.059 -0.069 0.000 0.913 74 L HN 0.259 nan 8.230 nan 0.000 0.446 75 E N 0.481 120.730 120.200 0.080 0.000 2.181 75 E HA -0.292 4.058 4.350 -0.000 0.000 0.225 75 E C 1.947 178.650 176.600 0.172 0.000 1.073 75 E CA 3.501 59.958 56.400 0.094 0.000 0.916 75 E CB -0.672 29.011 29.700 -0.027 0.000 0.793 75 E HN 0.799 nan 8.360 nan 0.000 0.472 76 T N -4.159 110.470 114.554 0.126 0.000 3.037 76 T HA 0.086 4.436 4.350 -0.000 0.000 0.251 76 T C 1.554 176.395 174.700 0.236 0.000 1.079 76 T CA 0.687 62.849 62.100 0.104 0.000 1.067 76 T CB -0.264 68.614 68.868 0.017 0.000 0.948 76 T HN 0.056 nan 8.240 nan 0.000 0.496 77 T N 1.669 116.380 114.554 0.261 0.000 3.228 77 T HA 0.202 4.552 4.350 -0.000 0.000 0.261 77 T C 0.736 175.518 174.700 0.137 0.000 1.171 77 T CA 0.242 62.489 62.100 0.244 0.000 1.056 77 T CB -0.614 68.317 68.868 0.105 0.000 0.938 77 T HN 0.327 nan 8.240 nan 0.000 0.539 78 F N 2.103 122.095 119.950 0.071 0.000 2.090 78 F HA 0.036 4.563 4.527 -0.000 0.000 0.281 78 F C 2.503 178.337 175.800 0.056 0.000 1.157 78 F CA 0.622 58.637 58.000 0.025 0.000 1.130 78 F CB 0.027 38.997 39.000 -0.049 0.000 1.034 78 F HN -0.138 nan 8.300 nan 0.000 0.491 79 R N 0.150 120.807 120.500 0.262 0.000 2.133 79 R HA -0.221 4.119 4.340 -0.000 0.000 0.247 79 R C 2.036 178.415 176.300 0.131 0.000 1.151 79 R CA 1.290 57.462 56.100 0.119 0.000 0.971 79 R CB -1.780 28.505 30.300 -0.024 0.000 0.866 79 R HN 0.246 nan 8.270 nan 0.000 0.447 80 F N 2.128 122.120 119.950 0.070 0.000 1.993 80 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 80 F C 1.392 177.202 175.800 0.016 0.000 1.177 80 F CA 0.731 58.751 58.000 0.032 0.000 1.182 80 F CB -1.232 37.780 39.000 0.021 0.000 0.958 80 F HN 0.068 nan 8.300 nan 0.000 0.496 81 N N 2.157 120.985 118.700 0.214 0.000 2.348 81 N HA -0.137 4.603 4.740 -0.000 0.000 0.286 81 N C -1.037 174.525 175.510 0.088 0.000 1.371 81 N CA 0.211 53.309 53.050 0.080 0.000 0.966 81 N CB -0.507 37.980 38.487 0.000 0.000 1.356 81 N HN 0.170 nan 8.380 nan 0.000 0.490 82 D N 2.459 122.906 120.400 0.079 0.000 2.941 82 D HA 0.129 4.769 4.640 -0.000 0.000 0.236 82 D C 0.534 176.855 176.300 0.035 0.000 1.147 82 D CA 0.097 54.137 54.000 0.066 0.000 0.975 82 D CB 0.006 40.837 40.800 0.051 0.000 1.162 82 D HN 0.492 nan 8.370 nan 0.000 0.444 83 A N 0.015 122.872 122.820 0.061 0.000 2.603 83 A HA 0.256 4.576 4.320 -0.000 0.000 0.277 83 A C 0.282 177.965 177.584 0.165 0.000 1.158 83 A CA -0.318 51.766 52.037 0.078 0.000 0.962 83 A CB 0.674 19.716 19.000 0.070 0.000 1.189 83 A HN 0.285 nan 8.150 nan 0.000 0.552 84 V N 0.697 120.716 119.914 0.175 0.000 2.966 84 V HA 0.681 4.801 4.120 -0.000 0.000 0.317 84 V C -0.618 175.622 176.094 0.243 0.000 1.070 84 V CA -0.715 61.742 62.300 0.262 0.000 1.008 84 V CB 1.701 33.709 31.823 0.308 0.000 1.070 84 V HN 0.346 nan 8.190 nan 0.000 0.457 85 I N 2.843 123.581 120.570 0.279 0.000 3.239 85 I HA 0.556 4.726 4.170 -0.000 0.000 0.314 85 I C 0.126 176.368 176.117 0.208 0.000 1.126 85 I CA -1.269 60.163 61.300 0.219 0.000 0.973 85 I CB 1.465 39.599 38.000 0.222 0.000 1.252 85 I HN 0.499 nan 8.210 nan 0.000 0.463 86 R N 1.743 122.328 120.500 0.143 0.000 3.674 86 R HA -0.138 4.202 4.340 -0.000 0.000 0.132 86 R C -0.473 175.873 176.300 0.078 0.000 0.646 86 R CA 0.640 56.796 56.100 0.093 0.000 0.807 86 R CB -0.133 30.226 30.300 0.097 0.000 1.108 86 R HN 0.643 nan 8.270 nan 0.000 0.268 87 S N 3.037 118.720 115.700 -0.029 0.000 2.536 87 S HA 0.717 5.187 4.470 -0.000 0.000 0.287 87 S C -0.714 173.739 174.600 -0.245 0.000 1.101 87 S CA -0.834 57.259 58.200 -0.180 0.000 0.950 87 S CB 1.607 64.510 63.200 -0.494 0.000 1.056 87 S HN 0.547 nan 8.310 nan 0.000 0.481 88 M N 3.222 122.670 119.600 -0.253 0.000 3.053 88 M HA 0.805 5.285 4.480 -0.000 0.000 0.281 88 M C -1.943 174.239 176.300 -0.198 0.000 1.304 88 M CA -0.717 54.469 55.300 -0.190 0.000 0.767 88 M CB 1.928 34.459 32.600 -0.116 0.000 1.730 88 M HN 0.677 nan 8.290 nan 0.000 0.437 89 V N 1.688 121.523 119.914 -0.131 0.000 2.827 89 V HA 0.303 4.423 4.120 -0.000 0.000 0.250 89 V C -1.901 174.166 176.094 -0.046 0.000 1.755 89 V CA -0.481 61.759 62.300 -0.100 0.000 0.888 89 V CB 2.134 33.844 31.823 -0.188 0.000 1.303 89 V HN 0.987 nan 8.190 nan 0.000 0.470 90 M N 4.844 124.461 119.600 0.028 0.000 2.840 90 M HA 0.756 5.236 4.480 -0.000 0.000 0.283 90 M C -0.400 176.030 176.300 0.217 0.000 1.136 90 M CA -1.006 54.341 55.300 0.078 0.000 0.857 90 M CB 2.032 34.664 32.600 0.054 0.000 1.644 90 M HN 0.772 nan 8.290 nan 0.000 0.520 91 R N -1.140 119.470 120.500 0.184 0.000 2.561 91 R HA 0.670 5.010 4.340 -0.000 0.000 0.297 91 R C -0.211 176.094 176.300 0.009 0.000 0.969 91 R CA -0.394 55.823 56.100 0.195 0.000 0.879 91 R CB 1.216 31.640 30.300 0.206 0.000 1.178 91 R HN 0.756 nan 8.270 nan 0.000 0.445 92 T N 1.802 116.301 114.554 -0.092 0.000 13.512 92 T HA -0.399 3.951 4.350 -0.000 0.000 0.419 92 T C 0.425 175.045 174.700 -0.134 0.000 1.441 92 T CA 2.772 64.781 62.100 -0.152 0.000 2.352 92 T CB -0.982 67.746 68.868 -0.234 0.000 2.794 92 T HN 0.905 nan 8.240 nan 0.000 0.542 93 K N 0.437 120.779 120.400 -0.097 0.000 3.553 93 K HA -0.262 4.058 4.320 -0.000 0.000 0.280 93 K C 0.158 176.762 176.600 0.006 0.000 1.061 93 K CA 2.298 58.572 56.287 -0.022 0.000 1.101 93 K CB -1.690 30.807 32.500 -0.004 0.000 1.421 93 K HN 1.088 nan 8.250 nan 0.000 0.440 94 H N -1.133 117.696 119.070 -0.401 0.000 5.265 94 H HA 0.177 4.733 4.556 -0.000 0.000 0.650 94 H C 0.221 175.330 175.328 -0.365 0.000 1.487 94 H CA 0.465 56.090 56.048 -0.705 0.000 1.259 94 H CB -0.837 28.688 29.762 -0.395 0.000 3.184 94 H HN 0.595 nan 8.280 nan 0.000 0.545 95 A N 2.178 124.880 122.820 -0.198 0.000 2.599 95 A HA 0.458 4.778 4.320 -0.000 0.000 0.240 95 A C 0.646 178.324 177.584 0.157 0.000 1.109 95 A CA 0.732 52.882 52.037 0.188 0.000 0.798 95 A CB 0.191 19.469 19.000 0.463 0.000 1.050 95 A HN 1.356 nan 8.150 nan 0.000 0.518 96 V N -3.648 116.362 119.914 0.161 0.000 3.253 96 V HA 0.878 4.998 4.120 -0.000 0.000 0.300 96 V C -0.499 175.652 176.094 0.095 0.000 1.398 96 V CA -0.493 61.870 62.300 0.104 0.000 1.067 96 V CB 1.567 33.435 31.823 0.074 0.000 1.102 96 V HN 1.102 nan 8.190 nan 0.000 0.455 97 T N 2.161 116.750 114.554 0.059 0.000 3.071 97 T HA 0.810 5.160 4.350 -0.000 0.000 0.311 97 T C -0.792 173.926 174.700 0.030 0.000 1.042 97 T CA 0.114 62.240 62.100 0.044 0.000 1.028 97 T CB 1.333 70.215 68.868 0.024 0.000 1.068 97 T HN 1.394 nan 8.240 nan 0.000 0.451 98 E N 1.575 121.791 120.200 0.027 0.000 1.603 98 E HA 0.456 4.806 4.350 -0.000 0.000 0.218 98 E C -1.671 174.938 176.600 0.014 0.000 1.976 98 E CA -0.701 55.708 56.400 0.017 0.000 1.158 98 E CB 0.135 29.851 29.700 0.026 0.000 1.354 98 E HN 1.631 nan 8.360 nan 0.000 0.650 99 A N 0.478 123.307 122.820 0.016 0.000 3.619 99 A HA 0.367 4.687 4.320 -0.000 0.000 0.250 99 A C 0.296 177.881 177.584 0.003 0.000 1.195 99 A CA 1.308 53.373 52.037 0.048 0.000 0.747 99 A CB -2.053 17.010 19.000 0.104 0.000 1.094 99 A HN 2.257 nan 8.150 nan 0.000 0.380 100 S N -1.090 114.613 115.700 0.005 0.000 3.493 100 S HA 0.483 4.953 4.470 -0.000 0.000 0.825 100 S C -1.012 173.483 174.600 -0.175 0.000 1.181 100 S CA 1.197 59.389 58.200 -0.014 0.000 1.045 100 S CB -1.092 62.221 63.200 0.188 0.000 0.630 100 S HN 2.965 nan 8.310 nan 0.000 0.345 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 nan 63.100 nan 0.000 0.800 101 P CB 0.000 nan 31.700 nan 0.000 0.726