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 2wrr_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.721 174.700 0.035 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 4 A N 1.782 124.640 122.820 0.062 0.000 1.920 4 A HA 0.248 4.568 4.320 -0.000 0.000 0.204 4 A C 0.585 178.187 177.584 0.030 0.000 1.850 4 A CA -0.126 51.949 52.037 0.063 0.000 1.593 4 A CB -0.773 18.310 19.000 0.139 0.000 1.470 4 A HN 0.587 nan 8.150 nan 0.000 0.377 5 Y N 2.309 122.603 120.300 -0.011 0.000 2.517 5 Y HA 0.131 4.681 4.550 0.000 0.000 0.281 5 Y C 0.504 176.392 175.900 -0.020 0.000 1.125 5 Y CA 0.825 58.922 58.100 -0.005 0.000 1.283 5 Y CB 0.477 38.938 38.460 0.002 0.000 1.042 5 Y HN 0.284 nan 8.280 nan 0.000 0.547 6 D N 0.292 120.746 120.400 0.090 0.000 2.636 6 D HA -0.008 4.632 4.640 -0.000 0.000 0.256 6 D C 1.042 177.332 176.300 -0.017 0.000 1.280 6 D CA 0.486 54.496 54.000 0.017 0.000 0.910 6 D CB 0.244 41.023 40.800 -0.035 0.000 1.045 6 D HN 0.238 nan 8.370 nan 0.000 0.472 7 V N -0.932 118.972 119.914 -0.016 0.000 3.251 7 V HA 0.050 4.170 4.120 -0.000 0.000 0.239 7 V C 1.120 177.186 176.094 -0.047 0.000 1.332 7 V CA -0.075 62.215 62.300 -0.017 0.000 1.224 7 V CB 0.430 32.231 31.823 -0.037 0.000 1.004 7 V HN 0.009 nan 8.190 nan 0.000 0.464 8 I N 2.100 122.589 120.570 -0.135 0.000 3.078 8 I HA 0.170 4.340 4.170 -0.000 0.000 0.296 8 I C 1.580 177.640 176.117 -0.094 0.000 1.195 8 I CA 0.239 61.385 61.300 -0.258 0.000 1.542 8 I CB -0.893 36.769 38.000 -0.563 0.000 1.414 8 I HN 0.171 nan 8.210 nan 0.000 0.598 9 L N 0.786 122.023 121.223 0.024 0.000 2.173 9 L HA -0.359 3.981 4.340 -0.000 0.000 0.239 9 L C 1.368 178.315 176.870 0.128 0.000 1.123 9 L CA 2.041 56.932 54.840 0.085 0.000 0.847 9 L CB -0.814 41.316 42.059 0.117 0.000 0.940 9 L HN 0.601 nan 8.230 nan 0.000 0.450 10 A N -2.098 120.872 122.820 0.250 0.000 2.525 10 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 10 A C -2.580 175.215 177.584 0.352 0.000 1.268 10 A CA -0.782 51.455 52.037 0.333 0.000 0.712 10 A CB 1.308 20.577 19.000 0.448 0.000 1.320 10 A HN 0.057 nan 8.150 nan 0.000 0.456 11 P HA 0.430 nan 4.420 nan 0.000 0.288 11 P C 1.117 178.513 177.300 0.160 0.000 1.300 11 P CA 0.301 63.603 63.100 0.337 0.000 0.910 11 P CB 1.585 33.494 31.700 0.347 0.000 1.256 12 V N 0.191 120.138 119.914 0.055 0.000 2.232 12 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 12 V C 1.149 177.185 176.094 -0.097 0.000 1.048 12 V CA 1.680 63.856 62.300 -0.206 0.000 1.029 12 V CB -2.295 29.405 31.823 -0.205 0.000 0.658 12 V HN 0.540 nan 8.190 nan 0.000 0.464 13 L N 1.473 122.750 121.223 0.091 0.000 3.546 13 L HA -0.085 4.255 4.340 -0.000 0.000 0.668 13 L C -0.182 176.587 176.870 -0.168 0.000 1.139 13 L CA 0.432 55.363 54.840 0.151 0.000 1.122 13 L CB -2.611 39.610 42.059 0.270 0.000 1.545 13 L HN 1.257 nan 8.230 nan 0.000 0.851 14 S N -2.466 112.781 115.700 -0.754 0.000 2.744 14 S HA 0.305 4.775 4.470 -0.000 0.000 0.284 14 S C 0.157 174.258 174.600 -0.831 0.000 0.979 14 S CA -0.498 57.353 58.200 -0.581 0.000 0.870 14 S CB 1.709 64.738 63.200 -0.285 0.000 1.094 14 S HN 0.243 nan 8.310 nan 0.000 0.458 15 E N 1.786 121.734 120.200 -0.420 0.000 2.028 15 E HA -0.197 4.153 4.350 -0.000 0.000 0.217 15 E C 1.724 178.154 176.600 -0.284 0.000 1.039 15 E CA 2.293 58.532 56.400 -0.269 0.000 0.882 15 E CB -0.279 29.351 29.700 -0.116 0.000 0.794 15 E HN 0.712 nan 8.360 nan 0.000 0.488 16 K N -0.422 119.842 120.400 -0.227 0.000 2.286 16 K HA -0.204 4.116 4.320 -0.000 0.000 0.203 16 K C 1.722 178.137 176.600 -0.308 0.000 1.045 16 K CA 1.067 57.225 56.287 -0.214 0.000 0.935 16 K CB -0.181 32.216 32.500 -0.171 0.000 0.737 16 K HN 0.206 nan 8.250 nan 0.000 0.460 17 A N 0.819 123.385 122.820 -0.423 0.000 1.819 17 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 17 A C 1.781 179.003 177.584 -0.603 0.000 1.226 17 A CA 1.516 53.242 52.037 -0.518 0.000 0.608 17 A CB -1.144 17.508 19.000 -0.579 0.000 0.877 17 A HN 0.342 nan 8.150 nan 0.000 0.452 18 Y N 0.006 120.026 120.300 -0.467 0.000 2.069 18 Y HA -0.194 4.356 4.550 -0.000 0.000 0.278 18 Y C 2.966 178.469 175.900 -0.661 0.000 1.175 18 Y CA 0.522 58.200 58.100 -0.705 0.000 1.134 18 Y CB -1.644 36.840 38.460 0.040 0.000 0.965 18 Y HN 0.354 nan 8.280 nan 0.000 0.498 19 A N 0.645 123.383 122.820 -0.136 0.000 2.054 19 A HA -0.322 3.998 4.320 -0.000 0.000 0.225 19 A C 2.574 180.044 177.584 -0.190 0.000 1.209 19 A CA 2.379 54.351 52.037 -0.108 0.000 0.678 19 A CB -1.666 17.263 19.000 -0.120 0.000 0.823 19 A HN 0.592 nan 8.150 nan 0.000 0.484 20 G N -2.380 106.197 108.800 -0.372 0.000 2.534 20 G HA2 0.008 3.968 3.960 -0.000 0.000 0.217 20 G HA3 0.008 3.968 3.960 -0.000 0.000 0.217 20 G C 1.153 175.853 174.900 -0.333 0.000 1.128 20 G CA 0.519 45.408 45.100 -0.352 0.000 0.784 20 G HN 0.564 nan 8.290 nan 0.000 0.542 21 F N 1.593 121.397 119.950 -0.244 0.000 2.500 21 F HA -0.121 4.406 4.527 -0.000 0.000 0.294 21 F C 2.831 178.482 175.800 -0.249 0.000 1.101 21 F CA -0.054 57.738 58.000 -0.347 0.000 1.484 21 F CB 0.010 38.876 39.000 -0.224 0.000 1.110 21 F HN 0.262 nan 8.300 nan 0.000 0.603 22 A N -0.045 122.761 122.820 -0.023 0.000 1.870 22 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 22 A C 1.415 178.980 177.584 -0.032 0.000 1.224 22 A CA 2.092 54.114 52.037 -0.025 0.000 0.650 22 A CB -0.465 18.508 19.000 -0.044 0.000 0.836 22 A HN 0.352 nan 8.150 nan 0.000 0.454 23 E N -2.600 117.566 120.200 -0.056 0.000 2.762 23 E HA 0.507 4.857 4.350 -0.000 0.000 0.193 23 E C 0.790 177.366 176.600 -0.039 0.000 0.700 23 E CA 0.046 56.428 56.400 -0.029 0.000 1.196 23 E CB -0.432 29.257 29.700 -0.018 0.000 1.804 23 E HN 0.241 nan 8.360 nan 0.000 0.381 24 G N 0.942 109.761 108.800 0.031 0.000 3.003 24 G HA2 0.197 4.157 3.960 -0.000 0.000 0.266 24 G HA3 0.197 4.157 3.960 -0.000 0.000 0.266 24 G C -0.560 174.395 174.900 0.092 0.000 0.755 24 G CA 0.139 45.328 45.100 0.148 0.000 2.061 24 G HN -0.033 nan 8.290 nan 0.000 0.599 25 K N 1.204 121.510 120.400 -0.157 0.000 2.578 25 K HA 0.422 4.742 4.320 -0.000 0.000 0.250 25 K C -1.655 174.624 176.600 -0.534 0.000 0.955 25 K CA -0.611 55.547 56.287 -0.215 0.000 0.825 25 K CB 2.056 34.431 32.500 -0.208 0.000 1.151 25 K HN 0.313 nan 8.250 nan 0.000 0.432 26 Y N -0.240 119.879 120.300 -0.303 0.000 2.492 26 Y HA 0.289 4.839 4.550 -0.000 0.000 0.346 26 Y C 0.205 175.639 175.900 -0.776 0.000 0.997 26 Y CA -1.254 56.545 58.100 -0.502 0.000 1.025 26 Y CB 2.312 40.500 38.460 -0.454 0.000 1.263 26 Y HN 0.480 nan 8.280 nan 0.000 0.454 27 T N 0.556 114.731 114.554 -0.631 0.000 3.250 27 T HA 0.653 5.003 4.350 -0.000 0.000 0.391 27 T C -1.036 173.327 174.700 -0.562 0.000 1.502 27 T CA -0.576 61.170 62.100 -0.590 0.000 1.320 27 T CB -1.093 67.495 68.868 -0.467 0.000 1.102 27 T HN 0.313 nan 8.240 nan 0.000 0.610 28 F N -0.675 119.110 119.950 -0.276 0.000 2.541 28 F HA 0.898 5.425 4.527 -0.000 0.000 0.331 28 F C -0.269 175.347 175.800 -0.306 0.000 1.057 28 F CA -3.353 54.426 58.000 -0.368 0.000 0.975 28 F CB 0.118 39.030 39.000 -0.148 0.000 1.246 28 F HN 0.350 nan 8.300 nan 0.000 0.484 29 W N 0.751 122.188 121.300 0.229 0.000 2.049 29 W HA 0.558 5.218 4.660 0.000 0.000 0.356 29 W C 0.181 176.731 176.519 0.052 0.000 1.323 29 W CA 0.003 57.407 57.345 0.099 0.000 1.336 29 W CB 0.007 29.500 29.460 0.055 0.000 1.176 29 W HN 0.581 nan 8.180 nan 0.000 0.623 30 V N -2.356 117.731 119.914 0.288 0.000 3.089 30 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 30 V C -1.269 174.911 176.094 0.144 0.000 1.433 30 V CA -1.211 61.179 62.300 0.152 0.000 1.025 30 V CB 1.331 33.212 31.823 0.098 0.000 1.077 30 V HN 0.604 nan 8.190 nan 0.000 0.478 31 H N 1.173 120.253 119.070 0.016 0.000 2.527 31 H HA 0.571 5.127 4.556 -0.000 0.000 0.321 31 H C -2.127 173.191 175.328 -0.017 0.000 1.087 31 H CA -1.284 54.764 56.048 -0.000 0.000 1.337 31 H CB 1.539 31.302 29.762 0.001 0.000 1.440 31 H HN 0.407 nan 8.280 nan 0.000 0.490 32 P HA -0.291 nan 4.420 nan 0.000 0.214 32 P C -0.213 176.845 177.300 -0.404 0.000 1.099 32 P CA 1.983 64.847 63.100 -0.393 0.000 0.976 32 P CB 0.182 31.701 31.700 -0.302 0.000 0.774 33 K N -0.268 119.775 120.400 -0.595 0.000 2.480 33 K HA 0.427 4.747 4.320 -0.000 0.000 0.241 33 K C -0.128 176.402 176.600 -0.117 0.000 1.261 33 K CA -0.206 55.930 56.287 -0.252 0.000 1.193 33 K CB -0.763 31.651 32.500 -0.144 0.000 1.598 33 K HN 0.081 nan 8.250 nan 0.000 0.278 34 A N 1.496 124.275 122.820 -0.068 0.000 2.399 34 A HA 0.320 4.640 4.320 -0.000 0.000 0.327 34 A C 0.034 177.637 177.584 0.032 0.000 1.367 34 A CA -0.576 51.482 52.037 0.035 0.000 0.842 34 A CB 0.221 19.261 19.000 0.067 0.000 1.142 34 A HN 0.348 nan 8.150 nan 0.000 0.495 35 T N 1.881 116.458 114.554 0.038 0.000 2.923 35 T HA -0.044 4.306 4.350 -0.000 0.000 0.320 35 T C 1.473 176.191 174.700 0.029 0.000 1.074 35 T CA 1.136 63.255 62.100 0.033 0.000 1.131 35 T CB 0.351 69.237 68.868 0.031 0.000 1.058 35 T HN 0.734 nan 8.240 nan 0.000 0.535 36 K N 0.971 121.387 120.400 0.027 0.000 2.522 36 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 36 K C 1.106 177.717 176.600 0.018 0.000 1.026 36 K CA 0.323 56.624 56.287 0.024 0.000 1.119 36 K CB 0.082 32.596 32.500 0.023 0.000 0.856 36 K HN 0.418 nan 8.250 nan 0.000 0.513 37 T N 1.222 115.787 114.554 0.018 0.000 3.042 37 T HA 0.034 4.384 4.350 -0.000 0.000 0.245 37 T C 1.272 175.978 174.700 0.011 0.000 1.029 37 T CA 0.424 62.532 62.100 0.014 0.000 1.120 37 T CB 0.214 69.091 68.868 0.015 0.000 0.917 37 T HN 0.343 nan 8.240 nan 0.000 0.467 38 E N 1.223 121.432 120.200 0.015 0.000 2.072 38 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 38 E C 1.912 178.511 176.600 -0.003 0.000 0.982 38 E CA 0.543 56.949 56.400 0.010 0.000 0.803 38 E CB -0.068 29.648 29.700 0.026 0.000 0.755 38 E HN 0.205 nan 8.360 nan 0.000 0.453 39 I N 1.552 122.126 120.570 0.007 0.000 2.597 39 I HA -0.276 3.894 4.170 -0.000 0.000 0.262 39 I C 2.116 178.229 176.117 -0.007 0.000 1.194 39 I CA 1.506 62.809 61.300 0.004 0.000 1.437 39 I CB -0.366 37.648 38.000 0.024 0.000 1.096 39 I HN 0.120 nan 8.210 nan 0.000 0.451 40 K N 0.574 120.969 120.400 -0.008 0.000 2.266 40 K HA 0.016 4.336 4.320 -0.000 0.000 0.209 40 K C 1.393 177.979 176.600 -0.023 0.000 1.065 40 K CA 0.353 56.634 56.287 -0.010 0.000 0.946 40 K CB 0.002 32.504 32.500 0.002 0.000 1.069 40 K HN 0.237 nan 8.250 nan 0.000 0.472 41 N N 0.510 119.200 118.700 -0.017 0.000 2.609 41 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 41 N C 0.825 176.309 175.510 -0.043 0.000 1.157 41 N CA 0.285 53.323 53.050 -0.019 0.000 0.918 41 N CB 0.220 38.703 38.487 -0.007 0.000 0.978 41 N HN 0.214 nan 8.380 nan 0.000 0.448 42 A N -0.407 122.372 122.820 -0.069 0.000 2.382 42 A HA 0.202 4.522 4.320 -0.000 0.000 0.228 42 A C 1.300 178.776 177.584 -0.180 0.000 1.217 42 A CA 0.041 52.003 52.037 -0.126 0.000 0.923 42 A CB 0.671 19.603 19.000 -0.112 0.000 0.979 42 A HN 0.112 nan 8.150 nan 0.000 0.515 43 V N -0.806 119.027 119.914 -0.136 0.000 3.432 43 V HA 0.177 4.297 4.120 -0.000 0.000 0.298 43 V C 1.342 177.414 176.094 -0.037 0.000 1.464 43 V CA 0.636 62.831 62.300 -0.174 0.000 1.046 43 V CB 0.461 32.136 31.823 -0.247 0.000 0.887 43 V HN 0.612 nan 8.190 nan 0.000 0.441 44 E N 0.657 120.849 120.200 -0.014 0.000 2.476 44 E HA -0.025 4.325 4.350 -0.000 0.000 0.199 44 E C 1.929 178.548 176.600 0.031 0.000 1.021 44 E CA 1.059 57.472 56.400 0.023 0.000 0.907 44 E CB 0.586 30.292 29.700 0.010 0.000 0.974 44 E HN 0.747 nan 8.360 nan 0.000 0.489 45 T N -2.724 111.835 114.554 0.007 0.000 3.156 45 T HA 0.233 4.583 4.350 -0.000 0.000 0.236 45 T C 2.017 176.723 174.700 0.010 0.000 0.978 45 T CA 0.491 62.593 62.100 0.002 0.000 1.240 45 T CB -0.322 68.528 68.868 -0.030 0.000 0.951 45 T HN 0.030 nan 8.240 nan 0.000 0.420 46 A N 0.626 123.392 122.820 -0.090 0.000 2.178 46 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 46 A C 0.155 177.855 177.584 0.192 0.000 1.157 46 A CA 0.526 52.513 52.037 -0.083 0.000 0.689 46 A CB -0.843 17.924 19.000 -0.388 0.000 0.787 46 A HN 0.541 nan 8.150 nan 0.000 0.465 47 F N -0.415 119.472 119.950 -0.105 0.000 2.562 47 F HA 0.300 4.827 4.527 -0.000 0.000 0.319 47 F C -0.209 175.566 175.800 -0.042 0.000 1.154 47 F CA -1.432 56.529 58.000 -0.065 0.000 0.931 47 F CB 1.661 40.609 39.000 -0.086 0.000 1.198 47 F HN -0.037 nan 8.300 nan 0.000 0.444 48 K N 4.195 124.630 120.400 0.057 0.000 2.110 48 K HA 0.503 4.823 4.320 -0.000 0.000 0.260 48 K C -0.183 176.451 176.600 0.057 0.000 1.126 48 K CA -0.055 56.257 56.287 0.042 0.000 1.005 48 K CB 0.236 32.739 32.500 0.006 0.000 1.336 48 K HN 0.507 nan 8.250 nan 0.000 0.369 49 V N -1.103 118.850 119.914 0.066 0.000 4.055 49 V HA 0.470 4.590 4.120 -0.000 0.000 0.320 49 V C -1.637 174.486 176.094 0.048 0.000 1.724 49 V CA -1.151 61.185 62.300 0.059 0.000 0.881 49 V CB 1.306 33.173 31.823 0.074 0.000 1.010 49 V HN 0.587 nan 8.190 nan 0.000 0.473 50 K N -0.167 120.260 120.400 0.044 0.000 2.594 50 K HA 0.598 4.918 4.320 -0.000 0.000 0.262 50 K C -1.935 174.685 176.600 0.034 0.000 0.954 50 K CA -0.407 55.901 56.287 0.033 0.000 0.917 50 K CB 2.099 34.616 32.500 0.029 0.000 1.343 50 K HN 0.755 nan 8.250 nan 0.000 0.428 51 V N 4.072 124.001 119.914 0.025 0.000 2.785 51 V HA 0.227 4.347 4.120 -0.000 0.000 0.300 51 V C 1.072 177.181 176.094 0.025 0.000 1.062 51 V CA -0.489 61.827 62.300 0.028 0.000 1.029 51 V CB 1.388 33.223 31.823 0.020 0.000 1.024 51 V HN 0.695 nan 8.190 nan 0.000 0.477 52 V N 2.090 122.020 119.914 0.027 0.000 2.693 52 V HA 0.214 4.334 4.120 -0.000 0.000 0.223 52 V C 0.660 176.763 176.094 0.015 0.000 1.131 52 V CA 0.283 62.596 62.300 0.021 0.000 1.177 52 V CB -0.163 31.673 31.823 0.022 0.000 0.852 52 V HN 0.744 nan 8.190 nan 0.000 0.507 53 K N 1.117 121.524 120.400 0.013 0.000 2.484 53 K HA 0.487 4.807 4.320 -0.000 0.000 0.226 53 K C -0.960 175.642 176.600 0.003 0.000 1.031 53 K CA -0.121 56.170 56.287 0.007 0.000 1.026 53 K CB 0.792 33.294 32.500 0.003 0.000 1.412 53 K HN 0.145 nan 8.250 nan 0.000 0.492 54 V N 3.043 122.961 119.914 0.006 0.000 3.051 54 V HA 0.186 4.306 4.120 -0.000 0.000 0.306 54 V C 0.176 176.269 176.094 -0.002 0.000 1.083 54 V CA -0.197 62.105 62.300 0.003 0.000 1.104 54 V CB 0.963 32.793 31.823 0.012 0.000 1.027 54 V HN 0.787 nan 8.190 nan 0.000 0.483 55 N N 0.437 119.131 118.700 -0.011 0.000 2.264 55 N HA 0.672 5.412 4.740 -0.000 0.000 0.288 55 N C -1.058 174.446 175.510 -0.009 0.000 1.094 55 N CA -0.555 52.488 53.050 -0.012 0.000 0.817 55 N CB 2.545 41.017 38.487 -0.025 0.000 1.604 55 N HN 0.853 nan 8.380 nan 0.000 0.473 56 T N -0.682 113.876 114.554 0.007 0.000 2.883 56 T HA 0.764 5.114 4.350 -0.000 0.000 0.296 56 T C -1.414 173.311 174.700 0.042 0.000 1.117 56 T CA -0.819 61.293 62.100 0.021 0.000 1.006 56 T CB 1.699 70.588 68.868 0.036 0.000 1.191 56 T HN 0.331 nan 8.240 nan 0.000 0.508 57 L N -1.083 120.177 121.223 0.061 0.000 2.787 57 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 57 L C -0.864 176.090 176.870 0.140 0.000 0.921 57 L CA -0.769 54.132 54.840 0.102 0.000 0.984 57 L CB -0.070 42.021 42.059 0.054 0.000 1.519 57 L HN 0.987 nan 8.230 nan 0.000 0.452 58 H N 1.548 120.637 119.070 0.031 0.000 2.822 58 H HA 0.668 5.224 4.556 -0.000 0.000 0.373 58 H C -0.693 174.671 175.328 0.059 0.000 1.223 58 H CA 0.211 56.285 56.048 0.045 0.000 1.436 58 H CB 2.022 31.798 29.762 0.023 0.000 1.439 58 H HN 0.538 nan 8.280 nan 0.000 0.618 59 V N 2.386 122.406 119.914 0.177 0.000 2.697 59 V HA 0.122 4.242 4.120 -0.000 0.000 0.300 59 V C -0.163 175.990 176.094 0.097 0.000 1.115 59 V CA -0.768 61.615 62.300 0.138 0.000 0.912 59 V CB 1.975 33.907 31.823 0.182 0.000 1.024 59 V HN 0.665 nan 8.190 nan 0.000 0.431 60 R N 2.715 123.260 120.500 0.076 0.000 2.234 60 R HA 0.544 4.884 4.340 -0.000 0.000 0.324 60 R C 0.632 176.949 176.300 0.027 0.000 1.054 60 R CA -0.003 56.125 56.100 0.046 0.000 0.912 60 R CB 1.051 31.374 30.300 0.039 0.000 1.030 60 R HN 0.982 nan 8.270 nan 0.000 0.455 61 G N 3.853 112.653 108.800 -0.000 0.000 2.432 61 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.239 61 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.239 61 G C -0.341 174.557 174.900 -0.004 0.000 1.291 61 G CA -0.480 44.609 45.100 -0.018 0.000 0.863 61 G HN 0.629 nan 8.290 nan 0.000 0.560 62 K N 0.361 120.762 120.400 0.001 0.000 2.443 62 K HA -0.037 4.283 4.320 -0.000 0.000 0.268 62 K C 0.273 176.874 176.600 0.002 0.000 0.971 62 K CA 0.641 56.931 56.287 0.005 0.000 0.902 62 K CB 0.340 32.845 32.500 0.007 0.000 0.950 62 K HN 0.443 nan 8.250 nan 0.000 0.525 63 K N 1.418 121.821 120.400 0.005 0.000 2.206 63 K HA 0.197 4.517 4.320 -0.000 0.000 0.264 63 K C -0.886 175.718 176.600 0.007 0.000 0.967 63 K CA -0.279 56.011 56.287 0.006 0.000 0.844 63 K CB 0.972 33.476 32.500 0.006 0.000 1.099 63 K HN 0.288 nan 8.250 nan 0.000 0.441 64 K N 2.227 122.632 120.400 0.009 0.000 2.400 64 K HA 0.499 4.819 4.320 -0.000 0.000 0.246 64 K C -0.682 175.932 176.600 0.022 0.000 0.995 64 K CA -1.021 55.274 56.287 0.014 0.000 0.840 64 K CB 2.339 34.845 32.500 0.011 0.000 1.293 64 K HN 0.471 nan 8.250 nan 0.000 0.445 65 R N 0.650 121.166 120.500 0.028 0.000 3.176 65 R HA 0.694 5.034 4.340 -0.000 0.000 0.247 65 R C -1.700 174.630 176.300 0.050 0.000 1.382 65 R CA -0.679 55.447 56.100 0.042 0.000 1.040 65 R CB 1.238 31.558 30.300 0.033 0.000 1.426 65 R HN 0.500 nan 8.270 nan 0.000 0.485 66 L N 1.081 122.345 121.223 0.069 0.000 5.183 66 L HA 0.235 4.575 4.340 -0.000 0.000 0.246 66 L C -0.170 176.771 176.870 0.118 0.000 1.145 66 L CA 0.513 55.394 54.840 0.068 0.000 1.115 66 L CB 0.756 42.843 42.059 0.047 0.000 1.784 66 L HN 1.023 nan 8.230 nan 0.000 0.517 67 G N 3.955 112.813 108.800 0.098 0.000 2.536 67 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.277 67 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.277 67 G C 0.224 175.196 174.900 0.119 0.000 1.155 67 G CA 0.976 46.155 45.100 0.132 0.000 0.960 67 G HN 1.109 nan 8.290 nan 0.000 0.544 68 R N -0.589 120.008 120.500 0.162 0.000 2.437 68 R HA 0.502 4.842 4.340 -0.000 0.000 0.257 68 R C -0.033 176.144 176.300 -0.206 0.000 0.927 68 R CA 0.015 56.082 56.100 -0.055 0.000 1.078 68 R CB -0.112 30.097 30.300 -0.153 0.000 1.161 68 R HN 0.453 nan 8.270 nan 0.000 0.529 69 Y N 1.408 121.707 120.300 -0.001 0.000 2.454 69 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 69 Y C -0.175 175.723 175.900 -0.002 0.000 0.970 69 Y CA -1.367 56.732 58.100 -0.002 0.000 1.204 69 Y CB 0.923 39.382 38.460 -0.002 0.000 1.122 69 Y HN 0.039 nan 8.280 nan 0.000 0.514 70 L N 3.398 124.655 121.223 0.055 0.000 2.309 70 L HA 0.922 5.262 4.340 -0.000 0.000 0.282 70 L C 0.228 177.123 176.870 0.040 0.000 1.036 70 L CA 0.004 54.868 54.840 0.040 0.000 0.806 70 L CB 1.171 43.233 42.059 0.006 0.000 1.220 70 L HN 0.768 nan 8.230 nan 0.000 0.429 71 G N 3.502 112.323 108.800 0.036 0.000 2.976 71 G HA2 0.537 4.497 3.960 -0.000 0.000 0.276 71 G HA3 0.537 4.497 3.960 -0.000 0.000 0.276 71 G C -1.753 173.156 174.900 0.016 0.000 1.207 71 G CA -0.626 44.491 45.100 0.027 0.000 0.803 71 G HN 0.480 nan 8.290 nan 0.000 0.572 72 K N 0.121 120.527 120.400 0.010 0.000 2.525 72 K HA 0.406 4.726 4.320 -0.000 0.000 0.254 72 K C -0.929 175.668 176.600 -0.006 0.000 0.934 72 K CA -0.792 55.497 56.287 0.003 0.000 0.802 72 K CB 3.030 35.532 32.500 0.003 0.000 1.295 72 K HN 0.310 nan 8.250 nan 0.000 0.433 73 R N 3.150 123.642 120.500 -0.013 0.000 2.370 73 R HA 0.114 4.454 4.340 -0.000 0.000 0.309 73 R C -2.112 174.165 176.300 -0.039 0.000 1.059 73 R CA -1.529 54.553 56.100 -0.030 0.000 0.981 73 R CB 0.011 30.287 30.300 -0.039 0.000 0.972 73 R HN 0.373 nan 8.270 nan 0.000 0.437 74 P HA -0.183 nan 4.420 nan 0.000 0.259 74 P C -0.885 176.377 177.300 -0.062 0.000 1.155 74 P CA 0.514 63.585 63.100 -0.047 0.000 0.759 74 P CB 0.483 32.149 31.700 -0.056 0.000 0.753 75 D N 3.238 123.617 120.400 -0.035 0.000 2.304 75 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 75 D C 0.851 177.123 176.300 -0.047 0.000 1.107 75 D CA 0.213 54.199 54.000 -0.023 0.000 0.885 75 D CB 0.677 41.492 40.800 0.024 0.000 1.192 75 D HN 0.246 nan 8.370 nan 0.000 0.436 76 R N 0.897 121.360 120.500 -0.062 0.000 3.076 76 R HA 0.624 4.964 4.340 -0.000 0.000 0.239 76 R C -0.498 175.761 176.300 -0.068 0.000 1.392 76 R CA -0.964 55.087 56.100 -0.081 0.000 1.044 76 R CB 0.884 31.095 30.300 -0.148 0.000 1.389 76 R HN 0.189 nan 8.270 nan 0.000 0.498 77 K N 0.881 121.256 120.400 -0.042 0.000 2.378 77 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 77 K C -1.342 175.354 176.600 0.161 0.000 0.931 77 K CA -0.753 55.482 56.287 -0.087 0.000 0.794 77 K CB 1.240 33.547 32.500 -0.321 0.000 1.181 77 K HN 0.642 nan 8.250 nan 0.000 0.425 78 K N 1.357 121.841 120.400 0.141 0.000 2.400 78 K HA 0.885 5.205 4.320 -0.000 0.000 0.246 78 K C -1.485 175.118 176.600 0.006 0.000 0.995 78 K CA -1.228 55.116 56.287 0.094 0.000 0.840 78 K CB 2.203 34.675 32.500 -0.046 0.000 1.293 78 K HN 0.519 nan 8.250 nan 0.000 0.445 79 A N 1.360 124.163 122.820 -0.029 0.000 2.605 79 A HA 0.526 4.846 4.320 -0.000 0.000 0.294 79 A C -1.059 176.456 177.584 -0.113 0.000 1.062 79 A CA -1.090 50.925 52.037 -0.038 0.000 0.682 79 A CB 0.863 19.877 19.000 0.023 0.000 1.278 79 A HN 0.897 nan 8.150 nan 0.000 0.410 80 I N -0.308 120.186 120.570 -0.126 0.000 2.566 80 I HA 0.862 5.032 4.170 -0.000 0.000 0.303 80 I C -0.452 175.606 176.117 -0.097 0.000 0.983 80 I CA -1.001 60.191 61.300 -0.179 0.000 1.235 80 I CB 1.913 39.820 38.000 -0.156 0.000 1.386 80 I HN 0.636 nan 8.210 nan 0.000 0.494 81 V N 2.166 122.028 119.914 -0.085 0.000 2.443 81 V HA 0.439 4.559 4.120 -0.000 0.000 0.293 81 V C -0.445 175.688 176.094 0.065 0.000 1.021 81 V CA -0.633 61.669 62.300 0.003 0.000 0.848 81 V CB 1.083 32.916 31.823 0.018 0.000 0.998 81 V HN 0.890 nan 8.190 nan 0.000 0.424 82 Q N 3.858 123.684 119.800 0.044 0.000 2.423 82 Q HA 0.474 4.814 4.340 -0.000 0.000 0.235 82 Q C -0.614 175.431 176.000 0.075 0.000 1.100 82 Q CA -0.012 55.825 55.803 0.057 0.000 0.908 82 Q CB 0.776 29.529 28.738 0.024 0.000 1.312 82 Q HN 0.802 nan 8.270 nan 0.000 0.497 83 V N 3.154 123.145 119.914 0.128 0.000 2.775 83 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 83 V C 0.581 176.728 176.094 0.089 0.000 1.062 83 V CA -0.320 62.047 62.300 0.113 0.000 1.063 83 V CB 0.900 32.821 31.823 0.164 0.000 0.994 83 V HN 0.951 nan 8.190 nan 0.000 0.483 84 A N 7.395 130.255 122.820 0.066 0.000 2.615 84 A HA 0.206 4.526 4.320 -0.000 0.000 0.230 84 A C -1.687 175.931 177.584 0.056 0.000 1.062 84 A CA -0.364 51.704 52.037 0.052 0.000 0.758 84 A CB -0.673 18.353 19.000 0.043 0.000 0.995 84 A HN 0.750 nan 8.150 nan 0.000 0.511 85 P HA 0.206 nan 4.420 nan 0.000 0.267 85 P C 1.103 178.428 177.300 0.041 0.000 1.200 85 P CA 1.187 64.311 63.100 0.040 0.000 0.772 85 P CB 0.734 32.451 31.700 0.028 0.000 0.855 86 G N 1.953 110.778 108.800 0.041 0.000 3.078 86 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.227 86 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.227 86 G C 0.215 175.146 174.900 0.052 0.000 1.306 86 G CA 0.065 45.188 45.100 0.039 0.000 0.841 86 G HN 0.655 nan 8.290 nan 0.000 0.530 87 Q N 1.659 121.495 119.800 0.060 0.000 2.269 87 Q HA 0.362 4.702 4.340 -0.000 0.000 0.300 87 Q C 0.183 176.249 176.000 0.109 0.000 1.070 87 Q CA 1.192 57.039 55.803 0.074 0.000 0.957 87 Q CB 0.159 28.942 28.738 0.074 0.000 1.131 87 Q HN 0.747 nan 8.270 nan 0.000 0.377 88 K N 2.004 122.471 120.400 0.112 0.000 2.637 88 K HA 0.395 4.715 4.320 -0.000 0.000 0.248 88 K C -0.869 175.830 176.600 0.164 0.000 0.971 88 K CA -0.586 55.797 56.287 0.159 0.000 0.858 88 K CB 0.995 33.554 32.500 0.098 0.000 1.170 88 K HN 0.435 nan 8.250 nan 0.000 0.443 89 I N 3.974 124.702 120.570 0.264 0.000 2.691 89 I HA -0.077 4.093 4.170 -0.000 0.000 0.288 89 I C 0.970 177.179 176.117 0.154 0.000 1.143 89 I CA 0.192 61.608 61.300 0.193 0.000 1.364 89 I CB 0.337 38.390 38.000 0.089 0.000 1.435 89 I HN 0.746 nan 8.210 nan 0.000 0.551 90 E N 4.683 124.924 120.200 0.069 0.000 2.170 90 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 90 E C 2.163 178.767 176.600 0.007 0.000 0.981 90 E CA 0.780 57.188 56.400 0.014 0.000 0.830 90 E CB 0.210 29.909 29.700 -0.001 0.000 0.775 90 E HN 0.812 nan 8.360 nan 0.000 0.470 91 A N 1.430 124.266 122.820 0.026 0.000 1.892 91 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 91 A C 2.324 179.948 177.584 0.067 0.000 1.188 91 A CA 1.334 53.387 52.037 0.026 0.000 0.631 91 A CB -0.731 18.266 19.000 -0.006 0.000 0.822 91 A HN 0.175 nan 8.150 nan 0.000 0.447 92 L N -0.673 120.629 121.223 0.132 0.000 2.023 92 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 92 L C 0.903 177.732 176.870 -0.068 0.000 1.073 92 L CA 0.478 55.409 54.840 0.152 0.000 0.745 92 L CB -0.520 41.749 42.059 0.350 0.000 0.900 92 L HN 0.363 nan 8.230 nan 0.000 0.435 93 E N 0.569 120.636 120.200 -0.221 0.000 2.070 93 E HA -0.028 4.322 4.350 -0.000 0.000 0.249 93 E C 0.558 177.008 176.600 -0.250 0.000 1.247 93 E CA 0.334 56.470 56.400 -0.440 0.000 1.009 93 E CB -0.142 29.354 29.700 -0.339 0.000 1.093 93 E HN 0.496 nan 8.360 nan 0.000 0.443 94 G N 1.260 109.919 108.800 -0.234 0.000 4.259 94 G HA2 0.382 4.342 3.960 -0.000 0.000 0.193 94 G HA3 0.382 4.342 3.960 -0.000 0.000 0.193 94 G C -0.079 174.722 174.900 -0.164 0.000 1.373 94 G CA 0.312 45.324 45.100 -0.146 0.000 1.011 94 G HN 0.578 nan 8.290 nan 0.000 0.408 95 L N 0.000 121.132 121.223 -0.152 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502