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 2z4n_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 K N 2.065 122.503 120.400 0.064 0.000 2.370 2 K HA 0.230 4.550 4.320 0.000 0.000 0.315 2 K C -0.908 175.757 176.600 0.110 0.000 1.589 2 K CA 0.026 56.356 56.287 0.072 0.000 0.963 2 K CB -0.369 32.157 32.500 0.043 0.000 1.424 2 K HN 0.479 nan 8.250 nan 0.000 0.467 3 T N -0.150 114.507 114.554 0.172 0.000 2.848 3 T HA -0.042 4.308 4.350 0.000 0.000 0.340 3 T C 0.631 175.483 174.700 0.253 0.000 1.091 3 T CA -0.382 61.899 62.100 0.302 0.000 1.123 3 T CB 0.315 69.438 68.868 0.425 0.000 1.042 3 T HN 0.362 nan 8.240 nan 0.000 0.544 4 F N 1.079 121.064 119.950 0.059 0.000 2.711 4 F HA 0.189 4.716 4.527 0.000 0.000 0.299 4 F C 1.120 176.422 175.800 -0.829 0.000 1.110 4 F CA 1.468 59.241 58.000 -0.378 0.000 1.307 4 F CB 0.262 39.043 39.000 -0.365 0.000 1.028 4 F HN 0.892 nan 8.300 nan 0.000 0.643 5 T N 3.523 116.895 114.554 -1.970 0.000 4.058 5 T HA 0.469 4.819 4.350 0.000 0.000 0.297 5 T C -0.746 173.117 174.700 -1.396 0.000 0.675 5 T CA -0.240 61.052 62.100 -1.347 0.000 0.974 5 T CB -0.875 67.672 68.868 -0.535 0.000 1.115 5 T HN 1.116 nan 8.240 nan 0.000 0.480 6 A N 4.544 126.549 122.820 -1.358 0.000 2.613 6 A HA 0.479 4.799 4.320 0.000 0.000 0.230 6 A C 0.247 177.673 177.584 -0.264 0.000 1.051 6 A CA 0.341 52.067 52.037 -0.517 0.000 0.754 6 A CB 0.235 19.184 19.000 -0.084 0.000 0.979 6 A HN 0.674 nan 8.150 nan 0.000 0.510 7 K N 2.582 122.923 120.400 -0.097 0.000 2.307 7 K HA 0.345 4.665 4.320 0.000 0.000 0.263 7 K C -2.577 174.025 176.600 0.003 0.000 0.973 7 K CA -2.102 54.157 56.287 -0.045 0.000 0.846 7 K CB 1.299 33.783 32.500 -0.027 0.000 1.100 7 K HN 0.232 nan 8.250 nan 0.000 0.438 8 P HA -0.183 nan 4.420 nan 0.000 0.222 8 P C 0.009 177.332 177.300 0.038 0.000 1.142 8 P CA 1.322 64.438 63.100 0.026 0.000 0.788 8 P CB 0.350 32.066 31.700 0.026 0.000 0.767 9 E N -2.211 118.008 120.200 0.032 0.000 2.474 9 E HA 0.029 4.379 4.350 0.000 0.000 0.195 9 E C 0.813 177.440 176.600 0.046 0.000 1.039 9 E CA 0.514 56.937 56.400 0.038 0.000 0.881 9 E CB -0.747 28.969 29.700 0.027 0.000 0.970 9 E HN 0.230 nan 8.360 nan 0.000 0.486 10 T N -2.176 112.409 114.554 0.052 0.000 3.442 10 T HA 0.350 4.700 4.350 0.000 0.000 0.295 10 T C 0.004 174.753 174.700 0.082 0.000 1.007 10 T CA -0.531 61.609 62.100 0.066 0.000 0.962 10 T CB -0.444 68.467 68.868 0.072 0.000 1.187 10 T HN -0.116 nan 8.240 nan 0.000 0.490 11 V N 3.182 123.145 119.914 0.081 0.000 2.607 11 V HA 0.348 4.468 4.120 0.000 0.000 0.289 11 V C 1.621 177.781 176.094 0.110 0.000 1.053 11 V CA -0.864 61.490 62.300 0.091 0.000 0.996 11 V CB 1.404 33.276 31.823 0.081 0.000 0.995 11 V HN 0.478 nan 8.190 nan 0.000 0.476 12 K N 3.577 124.046 120.400 0.115 0.000 2.067 12 K HA 0.045 4.365 4.320 0.000 0.000 0.203 12 K C 1.059 177.773 176.600 0.190 0.000 1.048 12 K CA 0.364 56.732 56.287 0.135 0.000 0.954 12 K CB -0.017 32.558 32.500 0.125 0.000 0.737 12 K HN 0.575 nan 8.250 nan 0.000 0.444 13 R N 0.459 121.073 120.500 0.191 0.000 1.478 13 R HA -0.177 4.163 4.340 0.000 0.000 0.042 13 R C -0.684 175.816 176.300 0.333 0.000 0.955 13 R CA 1.997 58.253 56.100 0.259 0.000 1.937 13 R CB -2.397 28.173 30.300 0.450 0.000 0.236 13 R HN 0.596 nan 8.270 nan 0.000 0.725 14 D N -1.758 118.875 120.400 0.388 0.000 10.657 14 D HA -0.168 4.472 4.640 0.000 0.000 0.325 14 D C -0.770 175.813 176.300 0.472 0.000 3.084 14 D CA 1.595 55.826 54.000 0.386 0.000 2.723 14 D CB -0.525 40.508 40.800 0.387 0.000 1.185 14 D HN 0.269 nan 8.370 nan 0.000 0.923 15 W N 1.630 122.986 121.300 0.093 0.000 2.551 15 W HA 0.618 5.278 4.660 0.000 0.000 0.330 15 W C 0.140 176.614 176.519 -0.074 0.000 1.063 15 W CA -0.200 57.230 57.345 0.141 0.000 1.222 15 W CB 0.873 30.346 29.460 0.021 0.000 1.349 15 W HN 0.268 nan 8.180 nan 0.000 0.536 16 Y N 0.278 120.710 120.300 0.219 0.000 2.705 16 Y HA 0.747 5.297 4.550 0.000 0.000 0.332 16 Y C -0.632 175.322 175.900 0.090 0.000 1.157 16 Y CA -1.809 56.364 58.100 0.122 0.000 1.091 16 Y CB 1.304 39.790 38.460 0.043 0.000 1.301 16 Y HN -0.052 nan 8.280 nan 0.000 0.488 17 V N 1.645 121.678 119.914 0.199 0.000 2.655 17 V HA 0.599 4.719 4.120 0.000 0.000 0.301 17 V C -1.310 174.805 176.094 0.036 0.000 1.082 17 V CA -0.647 61.680 62.300 0.045 0.000 0.899 17 V CB 1.797 33.586 31.823 -0.056 0.000 1.014 17 V HN 0.569 nan 8.190 nan 0.000 0.429 18 V N 3.453 123.373 119.914 0.010 0.000 3.102 18 V HA 0.795 4.915 4.120 0.000 0.000 0.312 18 V C -1.799 174.296 176.094 0.002 0.000 1.135 18 V CA -0.418 61.890 62.300 0.012 0.000 1.022 18 V CB 2.651 34.483 31.823 0.015 0.000 1.056 18 V HN 0.991 nan 8.190 nan 0.000 0.436 19 D N 3.638 124.044 120.400 0.010 0.000 2.469 19 D HA 0.548 5.188 4.640 0.000 0.000 0.251 19 D C -0.171 176.145 176.300 0.026 0.000 1.173 19 D CA -0.012 53.998 54.000 0.018 0.000 0.882 19 D CB 1.680 42.489 40.800 0.015 0.000 1.129 19 D HN 0.823 nan 8.370 nan 0.000 0.549 20 A N 3.679 126.520 122.820 0.036 0.000 3.037 20 A HA 0.366 4.686 4.320 0.000 0.000 0.272 20 A C 1.009 178.623 177.584 0.049 0.000 1.723 20 A CA -0.139 51.923 52.037 0.042 0.000 1.413 20 A CB -0.359 18.672 19.000 0.052 0.000 1.112 20 A HN 0.601 nan 8.150 nan 0.000 0.606 21 T N 0.583 115.161 114.554 0.040 0.000 2.967 21 T HA 0.095 4.445 4.350 0.000 0.000 0.238 21 T C 2.028 176.750 174.700 0.036 0.000 1.024 21 T CA 1.099 63.224 62.100 0.041 0.000 1.234 21 T CB -0.368 68.519 68.868 0.033 0.000 0.931 21 T HN 0.563 nan 8.240 nan 0.000 0.417 22 G N 2.397 111.213 108.800 0.026 0.000 2.848 22 G HA2 -0.008 3.952 3.960 0.000 0.000 0.208 22 G HA3 -0.008 3.952 3.960 0.000 0.000 0.208 22 G C 0.443 175.354 174.900 0.018 0.000 1.152 22 G CA 0.091 45.203 45.100 0.019 0.000 0.789 22 G HN 0.201 nan 8.290 nan 0.000 0.531 23 K N 1.100 121.515 120.400 0.024 0.000 2.382 23 K HA 0.094 4.414 4.320 0.000 0.000 0.275 23 K C 1.561 178.176 176.600 0.025 0.000 1.009 23 K CA 0.193 56.494 56.287 0.023 0.000 0.970 23 K CB 0.851 33.368 32.500 0.029 0.000 0.934 23 K HN 0.179 nan 8.250 nan 0.000 0.479 24 T N 0.023 114.587 114.554 0.016 0.000 3.160 24 T HA 0.005 4.355 4.350 0.000 0.000 0.257 24 T C 0.961 175.674 174.700 0.022 0.000 1.147 24 T CA -0.488 61.616 62.100 0.007 0.000 1.064 24 T CB -0.332 68.534 68.868 -0.004 0.000 0.949 24 T HN 0.516 nan 8.240 nan 0.000 0.526 25 L N -0.314 120.938 121.223 0.047 0.000 0.587 25 L HA -0.209 4.131 4.340 0.000 0.000 0.356 25 L C 1.104 178.011 176.870 0.062 0.000 0.984 25 L CA 1.625 56.512 54.840 0.078 0.000 1.223 25 L CB -1.421 40.717 42.059 0.131 0.000 0.012 25 L HN 0.866 nan 8.230 nan 0.000 0.092 26 G N 3.089 111.934 108.800 0.075 0.000 4.861 26 G HA2 -0.457 3.503 3.960 0.000 0.000 0.226 26 G HA3 -0.457 3.503 3.960 0.000 0.000 0.226 26 G C 1.105 176.028 174.900 0.039 0.000 1.350 26 G CA 1.061 46.197 45.100 0.059 0.000 1.018 26 G HN 0.953 nan 8.290 nan 0.000 0.712 27 R N 0.809 121.326 120.500 0.028 0.000 2.249 27 R HA 0.075 4.415 4.340 0.000 0.000 0.230 27 R C 2.680 178.990 176.300 0.017 0.000 1.121 27 R CA 1.593 57.703 56.100 0.017 0.000 0.997 27 R CB -0.269 30.037 30.300 0.011 0.000 0.867 27 R HN 0.667 nan 8.270 nan 0.000 0.465 28 L N -1.861 119.378 121.223 0.025 0.000 2.357 28 L HA 0.305 4.645 4.340 0.000 0.000 0.211 28 L C 2.202 179.087 176.870 0.024 0.000 1.075 28 L CA 0.983 55.836 54.840 0.021 0.000 0.830 28 L CB -0.140 41.936 42.059 0.029 0.000 0.996 28 L HN -0.050 nan 8.230 nan 0.000 0.467 29 A N 0.246 123.089 122.820 0.038 0.000 1.883 29 A HA -0.224 4.096 4.320 0.000 0.000 0.217 29 A C 2.402 180.004 177.584 0.030 0.000 1.186 29 A CA 2.473 54.536 52.037 0.043 0.000 0.624 29 A CB -1.456 17.579 19.000 0.060 0.000 0.822 29 A HN 0.625 nan 8.150 nan 0.000 0.444 30 T N -0.844 113.725 114.554 0.025 0.000 2.555 30 T HA -0.278 4.072 4.350 0.000 0.000 0.264 30 T C 1.839 176.546 174.700 0.011 0.000 1.083 30 T CA 2.380 64.490 62.100 0.018 0.000 1.179 30 T CB -0.470 68.406 68.868 0.015 0.000 0.863 30 T HN 0.459 nan 8.240 nan 0.000 0.412 31 E N 0.757 120.961 120.200 0.006 0.000 2.086 31 E HA -0.130 4.220 4.350 0.000 0.000 0.200 31 E C 2.250 178.844 176.600 -0.010 0.000 1.012 31 E CA 1.689 58.087 56.400 -0.004 0.000 0.812 31 E CB -0.926 28.764 29.700 -0.017 0.000 0.743 31 E HN 0.688 nan 8.360 nan 0.000 0.453 32 L N -0.268 120.949 121.223 -0.011 0.000 1.956 32 L HA -0.303 4.037 4.340 0.000 0.000 0.216 32 L C 2.519 179.380 176.870 -0.016 0.000 1.073 32 L CA 1.703 56.531 54.840 -0.020 0.000 0.762 32 L CB -0.790 41.268 42.059 -0.001 0.000 0.889 32 L HN 0.284 nan 8.230 nan 0.000 0.433 33 A N -0.345 122.477 122.820 0.003 0.000 1.869 33 A HA -0.286 4.034 4.320 0.000 0.000 0.218 33 A C 2.316 179.894 177.584 -0.009 0.000 1.203 33 A CA 2.043 54.082 52.037 0.003 0.000 0.638 33 A CB -0.703 18.305 19.000 0.014 0.000 0.831 33 A HN 0.339 nan 8.150 nan 0.000 0.450 34 R N -0.947 119.556 120.500 0.006 0.000 2.159 34 R HA -0.251 4.089 4.340 0.000 0.000 0.249 34 R C 2.284 178.599 176.300 0.024 0.000 1.136 34 R CA 2.271 58.384 56.100 0.021 0.000 0.951 34 R CB -0.673 29.667 30.300 0.066 0.000 0.876 34 R HN 0.500 nan 8.270 nan 0.000 0.440 35 R N 0.397 120.941 120.500 0.073 0.000 2.082 35 R HA -0.054 4.286 4.340 0.000 0.000 0.234 35 R C 2.333 178.596 176.300 -0.062 0.000 1.136 35 R CA 1.075 57.229 56.100 0.091 0.000 0.935 35 R CB -0.782 29.500 30.300 -0.030 0.000 0.842 35 R HN 0.120 nan 8.270 nan 0.000 0.430 36 L N 0.393 121.563 121.223 -0.088 0.000 2.081 36 L HA -0.196 4.144 4.340 0.000 0.000 0.212 36 L C 2.200 178.995 176.870 -0.125 0.000 1.080 36 L CA 1.831 56.593 54.840 -0.129 0.000 0.754 36 L CB -0.842 41.164 42.059 -0.089 0.000 0.893 36 L HN 0.279 nan 8.230 nan 0.000 0.433 37 R N -0.633 119.805 120.500 -0.104 0.000 2.280 37 R HA 0.078 4.418 4.340 0.000 0.000 0.195 37 R C 1.323 177.524 176.300 -0.165 0.000 0.935 37 R CA 0.724 56.760 56.100 -0.107 0.000 1.033 37 R CB 0.162 30.419 30.300 -0.072 0.000 0.964 37 R HN 0.379 nan 8.270 nan 0.000 0.489 38 G N 1.870 110.512 108.800 -0.263 0.000 2.168 38 G HA2 -0.399 3.561 3.960 0.000 0.000 0.257 38 G HA3 -0.399 3.561 3.960 0.000 0.000 0.257 38 G C 0.663 175.265 174.900 -0.498 0.000 0.997 38 G CA 0.858 45.655 45.100 -0.506 0.000 0.708 38 G HN 0.418 nan 8.290 nan 0.000 0.520 39 K N 0.532 120.753 120.400 -0.298 0.000 2.160 39 K HA -0.206 4.114 4.320 0.000 0.000 0.206 39 K C 2.194 178.713 176.600 -0.135 0.000 1.047 39 K CA 2.530 58.723 56.287 -0.157 0.000 0.930 39 K CB -0.357 32.101 32.500 -0.070 0.000 0.720 39 K HN 0.868 nan 8.250 nan 0.000 0.450 40 H N -1.208 117.846 119.070 -0.026 0.000 2.357 40 H HA 0.104 4.660 4.556 0.000 0.000 0.301 40 H C 0.955 176.278 175.328 -0.008 0.000 1.082 40 H CA 0.991 57.025 56.048 -0.023 0.000 1.342 40 H CB -0.296 29.441 29.762 -0.043 0.000 1.389 40 H HN 0.049 nan 8.280 nan 0.000 0.511 41 K N 0.309 120.660 120.400 -0.082 0.000 2.991 41 K HA 0.343 4.663 4.320 0.000 0.000 0.338 41 K C 0.738 177.350 176.600 0.019 0.000 1.038 41 K CA 0.253 56.576 56.287 0.060 0.000 1.099 41 K CB -0.068 32.424 32.500 -0.012 0.000 1.090 41 K HN 0.332 nan 8.250 nan 0.000 0.449 42 A N 1.609 124.445 122.820 0.027 0.000 3.282 42 A HA 0.026 4.346 4.320 0.000 0.000 0.287 42 A C 0.899 178.544 177.584 0.102 0.000 1.366 42 A CA -0.178 51.890 52.037 0.051 0.000 1.069 42 A CB -0.332 18.676 19.000 0.014 0.000 1.109 42 A HN 0.653 nan 8.150 nan 0.000 0.638 43 E N 0.322 120.546 120.200 0.040 0.000 2.444 43 E HA -0.242 4.108 4.350 0.000 0.000 0.205 43 E C -0.023 176.659 176.600 0.136 0.000 1.054 43 E CA 0.327 56.746 56.400 0.032 0.000 0.873 43 E CB -0.285 29.386 29.700 -0.049 0.000 0.793 43 E HN 0.760 nan 8.360 nan 0.000 0.549 44 Y N 0.934 121.268 120.300 0.056 0.000 2.736 44 Y HA -0.166 4.384 4.550 0.000 0.000 0.403 44 Y C -0.150 175.758 175.900 0.014 0.000 1.421 44 Y CA 1.143 59.297 58.100 0.091 0.000 1.925 44 Y CB -0.375 38.234 38.460 0.248 0.000 1.356 44 Y HN -0.020 nan 8.280 nan 0.000 0.442 45 T N 5.256 119.887 114.554 0.128 0.000 4.511 45 T HA 0.048 4.398 4.350 0.000 0.000 0.147 45 T C -2.153 172.303 174.700 -0.407 0.000 0.510 45 T CA -0.412 61.480 62.100 -0.346 0.000 0.788 45 T CB -0.502 68.165 68.868 -0.334 0.000 1.139 45 T HN 0.390 nan 8.240 nan 0.000 0.444 46 P HA -0.111 nan 4.420 nan 0.000 0.221 46 P C 0.594 177.831 177.300 -0.105 0.000 1.141 46 P CA 1.404 64.430 63.100 -0.124 0.000 0.794 46 P CB -0.266 31.417 31.700 -0.028 0.000 0.764 47 H N -3.674 115.400 119.070 0.006 0.000 2.507 47 H HA 0.482 5.038 4.556 0.000 0.000 0.294 47 H C -0.299 175.017 175.328 -0.020 0.000 1.064 47 H CA -0.723 55.320 56.048 -0.009 0.000 1.138 47 H CB -0.483 29.271 29.762 -0.013 0.000 1.515 47 H HN -0.169 nan 8.280 nan 0.000 0.547 48 V N 0.614 120.487 119.914 -0.068 0.000 2.851 48 V HA 0.072 4.192 4.120 0.000 0.000 0.307 48 V C -0.849 175.217 176.094 -0.047 0.000 1.129 48 V CA -1.174 61.110 62.300 -0.026 0.000 0.932 48 V CB 2.371 34.168 31.823 -0.043 0.000 1.024 48 V HN 0.335 nan 8.190 nan 0.000 0.426 49 D N 3.130 123.511 120.400 -0.030 0.000 2.398 49 D HA 0.150 4.790 4.640 0.000 0.000 0.250 49 D C 0.794 177.060 176.300 -0.057 0.000 1.287 49 D CA 0.199 54.166 54.000 -0.054 0.000 0.992 49 D CB 0.627 41.392 40.800 -0.059 0.000 1.071 49 D HN 0.706 nan 8.370 nan 0.000 0.514 50 T N 1.153 115.666 114.554 -0.068 0.000 3.255 50 T HA 0.586 4.936 4.350 0.000 0.000 0.243 50 T C 0.544 175.185 174.700 -0.098 0.000 1.057 50 T CA -0.761 61.308 62.100 -0.052 0.000 1.121 50 T CB 0.476 69.328 68.868 -0.028 0.000 1.104 50 T HN 0.215 nan 8.240 nan 0.000 0.571 51 G N 0.143 108.868 108.800 -0.125 0.000 2.568 51 G HA2 0.607 4.567 3.960 0.000 0.000 0.313 51 G HA3 0.607 4.567 3.960 0.000 0.000 0.313 51 G C -1.125 173.704 174.900 -0.119 0.000 1.227 51 G CA -0.830 44.178 45.100 -0.153 0.000 0.979 51 G HN 0.298 nan 8.290 nan 0.000 0.486 52 D N -0.939 119.425 120.400 -0.059 0.000 2.357 52 D HA 0.119 4.759 4.640 0.000 0.000 0.242 52 D C -0.445 175.739 176.300 -0.193 0.000 1.153 52 D CA 0.235 54.231 54.000 -0.008 0.000 0.918 52 D CB 0.980 41.724 40.800 -0.093 0.000 1.181 52 D HN 0.263 nan 8.370 nan 0.000 0.435 53 Y N 0.731 120.888 120.300 -0.238 0.000 2.955 53 Y HA 0.167 4.717 4.550 0.000 0.000 0.386 53 Y C 0.473 176.054 175.900 -0.532 0.000 1.069 53 Y CA -0.659 57.041 58.100 -0.667 0.000 1.764 53 Y CB -0.365 37.111 38.460 -1.639 0.000 1.646 53 Y HN 0.245 nan 8.280 nan 0.000 0.486 54 I N 2.522 122.995 120.570 -0.162 0.000 2.775 54 I HA 0.040 4.210 4.170 0.000 0.000 0.290 54 I C 0.011 176.076 176.117 -0.087 0.000 1.203 54 I CA -0.114 61.141 61.300 -0.075 0.000 1.433 54 I CB -0.038 37.889 38.000 -0.122 0.000 1.354 54 I HN 0.289 nan 8.210 nan 0.000 0.579 55 I N 6.665 127.236 120.570 0.002 0.000 2.478 55 I HA 0.543 4.713 4.170 0.000 0.000 0.287 55 I C -0.583 175.556 176.117 0.038 0.000 1.042 55 I CA -0.956 60.368 61.300 0.041 0.000 1.067 55 I CB 1.477 39.565 38.000 0.146 0.000 1.233 55 I HN 0.278 nan 8.210 nan 0.000 0.431 56 V N 5.356 125.301 119.914 0.051 0.000 3.441 56 V HA 0.175 4.295 4.120 0.000 0.000 0.300 56 V C 0.598 176.729 176.094 0.062 0.000 1.091 56 V CA -0.091 62.238 62.300 0.048 0.000 1.099 56 V CB 1.488 33.344 31.823 0.056 0.000 1.138 56 V HN 0.806 nan 8.190 nan 0.000 0.471 57 L N 0.753 122.004 121.223 0.045 0.000 3.468 57 L HA 0.372 4.712 4.340 0.000 0.000 0.181 57 L C 1.680 178.599 176.870 0.082 0.000 1.344 57 L CA 0.921 55.786 54.840 0.041 0.000 1.236 57 L CB -0.569 41.487 42.059 -0.006 0.000 1.635 57 L HN 0.648 nan 8.230 nan 0.000 0.759 58 N N 0.481 119.217 118.700 0.060 0.000 2.006 58 N HA -0.053 4.687 4.740 0.000 0.000 0.196 58 N C 1.380 176.932 175.510 0.071 0.000 1.070 58 N CA 2.292 55.381 53.050 0.065 0.000 0.859 58 N CB -0.492 38.026 38.487 0.052 0.000 1.060 58 N HN 0.593 nan 8.380 nan 0.000 0.424 59 A N 0.112 122.973 122.820 0.068 0.000 2.066 59 A HA -0.310 4.010 4.320 0.000 0.000 0.231 59 A C 1.221 178.852 177.584 0.078 0.000 0.465 59 A CA 2.074 54.155 52.037 0.074 0.000 1.110 59 A CB -2.594 16.445 19.000 0.065 0.000 1.434 59 A HN 0.671 nan 8.150 nan 0.000 0.706 60 D N -0.131 120.306 120.400 0.062 0.000 2.390 60 D HA 0.000 4.641 4.640 0.000 0.000 0.235 60 D C 0.881 177.229 176.300 0.080 0.000 1.040 60 D CA 1.342 55.376 54.000 0.057 0.000 0.923 60 D CB -0.211 40.614 40.800 0.041 0.000 0.886 60 D HN 0.730 nan 8.370 nan 0.000 0.532 61 K N 0.105 120.557 120.400 0.087 0.000 2.589 61 K HA 0.143 4.463 4.320 0.000 0.000 0.198 61 K C -0.289 176.366 176.600 0.092 0.000 1.114 61 K CA -0.321 56.016 56.287 0.084 0.000 1.070 61 K CB 2.141 34.676 32.500 0.060 0.000 0.860 61 K HN -0.051 nan 8.250 nan 0.000 0.536 62 V N 1.535 121.523 119.914 0.124 0.000 2.686 62 V HA 0.403 4.523 4.120 0.000 0.000 0.295 62 V C 0.407 176.574 176.094 0.120 0.000 1.055 62 V CA -0.116 62.258 62.300 0.123 0.000 1.050 62 V CB 0.893 32.807 31.823 0.152 0.000 0.984 62 V HN 0.383 nan 8.190 nan 0.000 0.482 63 A N 4.843 127.696 122.820 0.054 0.000 2.281 63 A HA 0.483 4.803 4.320 0.000 0.000 0.271 63 A C 0.840 178.378 177.584 -0.078 0.000 1.196 63 A CA 0.680 52.709 52.037 -0.013 0.000 0.807 63 A CB 0.835 19.823 19.000 -0.020 0.000 1.138 63 A HN 1.551 nan 8.150 nan 0.000 0.506 64 V N -2.470 117.333 119.914 -0.186 0.000 3.113 64 V HA 0.255 4.375 4.120 0.000 0.000 0.252 64 V C 0.503 176.468 176.094 -0.215 0.000 1.681 64 V CA 1.536 63.648 62.300 -0.314 0.000 1.042 64 V CB -0.633 30.693 31.823 -0.829 0.000 0.922 64 V HN 1.721 nan 8.190 nan 0.000 0.407 65 T N -0.143 114.312 114.554 -0.165 0.000 0.541 65 T HA 0.204 4.554 4.350 0.000 0.000 0.774 65 T C 0.627 175.253 174.700 -0.124 0.000 0.992 65 T CA 0.940 62.972 62.100 -0.114 0.000 4.077 65 T CB -1.150 67.670 68.868 -0.080 0.000 2.303 65 T HN 2.420 nan 8.240 nan 0.000 0.398 66 G N 2.760 111.508 108.800 -0.087 0.000 2.581 66 G HA2 -0.317 3.643 3.960 0.000 0.000 0.289 66 G HA3 -0.317 3.643 3.960 0.000 0.000 0.289 66 G C 0.506 175.351 174.900 -0.091 0.000 1.303 66 G CA 0.726 45.779 45.100 -0.078 0.000 0.931 66 G HN 1.049 nan 8.290 nan 0.000 0.555 67 N N 0.631 119.284 118.700 -0.079 0.000 2.322 67 N HA 0.028 4.768 4.740 0.000 0.000 0.194 67 N C 2.017 177.467 175.510 -0.100 0.000 1.126 67 N CA 0.696 53.701 53.050 -0.075 0.000 0.845 67 N CB 0.145 38.603 38.487 -0.047 0.000 0.976 67 N HN 0.613 nan 8.380 nan 0.000 0.475 68 K N 0.870 121.186 120.400 -0.141 0.000 2.144 68 K HA -0.215 4.105 4.320 0.000 0.000 0.209 68 K C 1.881 178.353 176.600 -0.213 0.000 1.047 68 K CA 1.193 57.370 56.287 -0.183 0.000 0.927 68 K CB -0.018 32.330 32.500 -0.254 0.000 0.716 68 K HN -0.020 nan 8.250 nan 0.000 0.454 69 R N 0.660 120.992 120.500 -0.280 0.000 2.134 69 R HA -0.148 4.192 4.340 0.000 0.000 0.248 69 R C 1.903 178.207 176.300 0.005 0.000 1.143 69 R CA 2.329 58.300 56.100 -0.214 0.000 0.957 69 R CB -0.462 29.752 30.300 -0.144 0.000 0.867 69 R HN 0.468 nan 8.270 nan 0.000 0.441 70 T N -4.726 109.819 114.554 -0.015 0.000 3.132 70 T HA 0.259 4.609 4.350 0.000 0.000 0.274 70 T C -0.250 174.452 174.700 0.003 0.000 1.011 70 T CA -0.205 61.906 62.100 0.018 0.000 0.899 70 T CB 0.435 69.310 68.868 0.011 0.000 1.089 70 T HN 0.003 nan 8.240 nan 0.000 0.543 71 D N 0.405 120.792 120.400 -0.021 0.000 2.740 71 D HA 0.307 4.947 4.640 0.000 0.000 0.301 71 D C 0.698 176.965 176.300 -0.055 0.000 1.408 71 D CA -0.376 53.605 54.000 -0.030 0.000 0.808 71 D CB 0.637 41.416 40.800 -0.035 0.000 1.128 71 D HN 0.021 nan 8.370 nan 0.000 0.465 72 K N 0.089 120.454 120.400 -0.057 0.000 2.952 72 K HA 0.417 4.737 4.320 0.000 0.000 0.323 72 K C 1.116 177.592 176.600 -0.205 0.000 1.003 72 K CA 0.072 56.276 56.287 -0.138 0.000 1.156 72 K CB 0.382 32.813 32.500 -0.114 0.000 1.339 72 K HN -0.007 nan 8.250 nan 0.000 0.516 73 V N -4.461 115.228 119.914 -0.375 0.000 5.538 73 V HA 0.252 4.372 4.120 0.000 0.000 0.108 73 V C -0.384 175.409 176.094 -0.501 0.000 1.027 73 V CA -0.466 61.520 62.300 -0.523 0.000 1.178 73 V CB -0.560 30.949 31.823 -0.522 0.000 1.799 73 V HN 0.721 nan 8.190 nan 0.000 0.592 74 Y N 0.726 120.806 120.300 -0.367 0.000 2.947 74 Y HA -0.176 4.374 4.550 0.000 0.000 0.124 74 Y C -0.533 175.247 175.900 -0.200 0.000 1.908 74 Y CA -0.265 57.712 58.100 -0.206 0.000 0.975 74 Y CB -1.659 36.719 38.460 -0.136 0.000 1.591 74 Y HN 0.543 nan 8.280 nan 0.000 0.340 75 Y N 2.140 122.583 120.300 0.238 0.000 2.453 75 Y HA 0.684 5.234 4.550 0.000 0.000 0.326 75 Y C 0.712 176.762 175.900 0.249 0.000 1.186 75 Y CA -0.610 57.606 58.100 0.194 0.000 1.200 75 Y CB 1.247 39.781 38.460 0.124 0.000 1.247 75 Y HN 0.412 nan 8.280 nan 0.000 0.482 76 H N 0.224 119.452 119.070 0.262 0.000 3.120 76 H HA 0.167 4.723 4.556 0.000 0.000 0.314 76 H C -2.163 173.259 175.328 0.157 0.000 1.151 76 H CA -0.688 55.460 56.048 0.167 0.000 1.404 76 H CB 0.612 30.430 29.762 0.094 0.000 2.031 76 H HN 0.851 nan 8.280 nan 0.000 0.513 77 H N 2.656 121.612 119.070 -0.191 0.000 2.483 77 H HA 0.168 4.724 4.556 0.000 0.000 0.338 77 H C 0.751 175.965 175.328 -0.190 0.000 1.152 77 H CA 0.696 56.609 56.048 -0.225 0.000 1.264 77 H CB 2.125 31.844 29.762 -0.072 0.000 1.510 77 H HN 0.850 nan 8.280 nan 0.000 0.530 78 T N -0.054 114.236 114.554 -0.440 0.000 3.054 78 T HA 0.143 4.493 4.350 0.000 0.000 0.259 78 T C 1.316 176.121 174.700 0.175 0.000 1.092 78 T CA 0.825 62.866 62.100 -0.098 0.000 1.121 78 T CB 0.121 68.899 68.868 -0.149 0.000 0.912 78 T HN 0.844 nan 8.240 nan 0.000 0.489 79 G N 0.370 109.384 108.800 0.356 0.000 2.176 79 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 79 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 79 G C -0.021 174.991 174.900 0.187 0.000 0.986 79 G CA 0.183 45.494 45.100 0.351 0.000 0.643 79 G HN 0.731 nan 8.290 nan 0.000 0.522 80 H N -1.010 118.126 119.070 0.111 0.000 2.994 80 H HA 0.718 5.274 4.556 0.000 0.000 0.276 80 H C 1.868 177.259 175.328 0.105 0.000 1.575 80 H CA -0.213 55.874 56.048 0.066 0.000 1.583 80 H CB 0.353 30.107 29.762 -0.013 0.000 1.735 80 H HN 0.061 nan 8.280 nan 0.000 0.901 81 I N -0.139 120.550 120.570 0.198 0.000 2.110 81 I HA -0.299 3.871 4.170 0.000 0.000 0.226 81 I C 1.873 178.058 176.117 0.114 0.000 1.001 81 I CA 2.550 63.921 61.300 0.119 0.000 1.309 81 I CB -0.700 37.349 38.000 0.080 0.000 1.022 81 I HN 0.679 nan 8.210 nan 0.000 0.384 82 G N -1.218 107.611 108.800 0.048 0.000 2.473 82 G HA2 0.234 4.194 3.960 0.000 0.000 0.212 82 G HA3 0.234 4.194 3.960 0.000 0.000 0.212 82 G C 1.211 176.061 174.900 -0.083 0.000 1.211 82 G CA 0.924 46.035 45.100 0.018 0.000 0.813 82 G HN 0.969 nan 8.290 nan 0.000 0.541 83 G N 0.819 109.487 108.800 -0.220 0.000 2.690 83 G HA2 -0.289 3.671 3.960 0.000 0.000 0.334 83 G HA3 -0.289 3.671 3.960 0.000 0.000 0.334 83 G C 0.777 175.453 174.900 -0.373 0.000 1.250 83 G CA 0.947 45.758 45.100 -0.481 0.000 0.994 83 G HN 1.635 nan 8.290 nan 0.000 0.549 84 I N 0.410 120.697 120.570 -0.471 0.000 3.074 84 I HA -0.168 4.002 4.170 0.000 0.000 0.126 84 I C 0.425 176.500 176.117 -0.070 0.000 0.925 84 I CA 0.893 62.130 61.300 -0.104 0.000 2.772 84 I CB -0.630 37.419 38.000 0.082 0.000 0.858 84 I HN 0.507 nan 8.210 nan 0.000 0.349 85 K N 7.074 127.380 120.400 -0.158 0.000 2.118 85 K HA 0.533 4.853 4.320 0.000 0.000 0.267 85 K C 0.050 176.786 176.600 0.227 0.000 0.991 85 K CA -0.458 55.846 56.287 0.027 0.000 0.916 85 K CB 1.299 33.833 32.500 0.056 0.000 1.041 85 K HN 0.726 nan 8.250 nan 0.000 0.455 86 Q N -0.821 119.106 119.800 0.213 0.000 2.456 86 Q HA 0.796 5.136 4.340 0.000 0.000 0.283 86 Q C -1.606 174.448 176.000 0.090 0.000 1.084 86 Q CA -1.292 54.617 55.803 0.177 0.000 0.801 86 Q CB 2.357 31.230 28.738 0.225 0.000 1.434 86 Q HN 0.482 nan 8.270 nan 0.000 0.419 87 A N 1.373 124.219 122.820 0.043 0.000 2.509 87 A HA 0.445 4.765 4.320 0.000 0.000 0.282 87 A C -0.516 177.113 177.584 0.075 0.000 1.054 87 A CA -0.458 51.612 52.037 0.055 0.000 0.820 87 A CB 1.667 20.697 19.000 0.049 0.000 1.333 87 A HN 0.678 nan 8.150 nan 0.000 0.409 88 T N 1.147 115.726 114.554 0.041 0.000 2.903 88 T HA 0.255 4.605 4.350 0.000 0.000 0.314 88 T C 1.295 176.083 174.700 0.148 0.000 1.078 88 T CA 0.583 62.712 62.100 0.049 0.000 1.114 88 T CB -0.178 68.715 68.868 0.042 0.000 0.987 88 T HN 0.752 nan 8.240 nan 0.000 0.548 89 F N 2.422 122.376 119.950 0.007 0.000 2.039 89 F HA -0.220 4.307 4.527 0.000 0.000 0.296 89 F C 2.479 178.325 175.800 0.077 0.000 1.119 89 F CA 2.779 60.828 58.000 0.082 0.000 1.211 89 F CB -0.428 38.571 39.000 -0.002 0.000 0.956 89 F HN 0.921 nan 8.300 nan 0.000 0.496 90 E N -0.068 120.347 120.200 0.359 0.000 2.114 90 E HA -0.314 4.036 4.350 0.000 0.000 0.199 90 E C 2.079 178.739 176.600 0.099 0.000 1.008 90 E CA 2.024 58.557 56.400 0.222 0.000 0.810 90 E CB -0.336 29.452 29.700 0.146 0.000 0.739 90 E HN 0.674 nan 8.360 nan 0.000 0.456 91 E N -0.408 119.836 120.200 0.074 0.000 2.077 91 E HA -0.178 4.172 4.350 0.000 0.000 0.193 91 E C 2.192 178.786 176.600 -0.010 0.000 0.989 91 E CA 1.109 57.529 56.400 0.032 0.000 0.800 91 E CB -0.062 29.660 29.700 0.036 0.000 0.746 91 E HN 0.364 nan 8.360 nan 0.000 0.452 92 M N 0.085 119.661 119.600 -0.039 0.000 2.254 92 M HA -0.092 4.388 4.480 0.000 0.000 0.265 92 M C 2.248 178.447 176.300 -0.168 0.000 1.066 92 M CA 0.774 55.994 55.300 -0.133 0.000 1.123 92 M CB -0.295 32.184 32.600 -0.202 0.000 1.388 92 M HN 0.147 nan 8.290 nan 0.000 0.425 93 I N 0.740 121.213 120.570 -0.162 0.000 2.454 93 I HA -0.167 4.003 4.170 0.000 0.000 0.254 93 I C 2.382 178.478 176.117 -0.035 0.000 1.156 93 I CA 0.940 62.178 61.300 -0.104 0.000 1.433 93 I CB -0.556 37.460 38.000 0.027 0.000 1.082 93 I HN 0.151 nan 8.210 nan 0.000 0.432 94 A N 0.828 123.635 122.820 -0.022 0.000 1.841 94 A HA -0.077 4.243 4.320 0.000 0.000 0.214 94 A C 1.141 178.711 177.584 -0.023 0.000 1.195 94 A CA 1.261 53.293 52.037 -0.009 0.000 0.611 94 A CB -0.373 18.627 19.000 -0.000 0.000 0.835 94 A HN 0.466 nan 8.150 nan 0.000 0.443 95 R N -2.229 118.248 120.500 -0.039 0.000 2.437 95 R HA 0.697 5.037 4.340 0.000 0.000 0.310 95 R C -0.310 175.947 176.300 -0.071 0.000 0.955 95 R CA -0.683 55.390 56.100 -0.045 0.000 0.851 95 R CB 0.736 31.014 30.300 -0.038 0.000 1.161 95 R HN 0.276 nan 8.270 nan 0.000 0.446 96 R N 1.500 121.960 120.500 -0.067 0.000 3.209 96 R HA -0.105 4.235 4.340 0.000 0.000 0.252 96 R C -1.809 174.425 176.300 -0.111 0.000 0.958 96 R CA 0.212 56.262 56.100 -0.083 0.000 0.651 96 R CB -0.993 29.250 30.300 -0.094 0.000 1.142 96 R HN 0.612 nan 8.270 nan 0.000 0.441 97 P HA -0.102 nan 4.420 nan 0.000 0.226 97 P C 0.690 177.929 177.300 -0.101 0.000 1.153 97 P CA 0.807 63.834 63.100 -0.120 0.000 0.777 97 P CB 0.292 31.950 31.700 -0.070 0.000 0.794 98 E N 0.247 120.406 120.200 -0.069 0.000 2.049 98 E HA -0.214 4.136 4.350 0.000 0.000 0.198 98 E C 1.983 178.555 176.600 -0.046 0.000 1.007 98 E CA 1.350 57.726 56.400 -0.040 0.000 0.809 98 E CB -0.816 28.858 29.700 -0.043 0.000 0.749 98 E HN 0.314 nan 8.360 nan 0.000 0.450 99 R N 0.446 120.890 120.500 -0.093 0.000 2.133 99 R HA -0.156 4.184 4.340 0.000 0.000 0.247 99 R C 2.312 178.521 176.300 -0.151 0.000 1.151 99 R CA 1.542 57.566 56.100 -0.126 0.000 0.971 99 R CB -1.206 28.960 30.300 -0.223 0.000 0.866 99 R HN 0.094 nan 8.270 nan 0.000 0.447 100 V N 1.829 121.626 119.914 -0.196 0.000 2.428 100 V HA -0.278 3.842 4.120 0.000 0.000 0.255 100 V C 2.250 178.355 176.094 0.018 0.000 1.080 100 V CA 1.765 63.982 62.300 -0.137 0.000 1.083 100 V CB -0.477 31.238 31.823 -0.179 0.000 0.665 100 V HN 0.299 nan 8.190 nan 0.000 0.461 101 I N -0.955 119.632 120.570 0.027 0.000 2.810 101 I HA -0.003 4.167 4.170 0.000 0.000 0.262 101 I C 2.388 178.570 176.117 0.109 0.000 1.131 101 I CA 0.718 62.064 61.300 0.077 0.000 1.453 101 I CB -1.409 36.634 38.000 0.072 0.000 1.161 101 I HN 0.351 nan 8.210 nan 0.000 0.444 102 E N 1.580 121.861 120.200 0.134 0.000 2.086 102 E HA -0.255 4.095 4.350 0.000 0.000 0.200 102 E C 2.157 178.832 176.600 0.124 0.000 1.012 102 E CA 2.180 58.770 56.400 0.318 0.000 0.812 102 E CB -0.313 29.583 29.700 0.326 0.000 0.743 102 E HN 0.623 nan 8.360 nan 0.000 0.453 103 I N -1.313 119.250 120.570 -0.012 0.000 2.406 103 I HA 0.022 4.192 4.170 0.000 0.000 0.249 103 I C 2.333 178.466 176.117 0.026 0.000 1.122 103 I CA 1.285 62.550 61.300 -0.059 0.000 1.431 103 I CB -0.486 37.450 38.000 -0.106 0.000 1.087 103 I HN -0.097 nan 8.210 nan 0.000 0.424 104 A N 1.614 124.479 122.820 0.075 0.000 1.940 104 A HA -0.141 4.179 4.320 0.000 0.000 0.219 104 A C 2.433 180.066 177.584 0.082 0.000 1.176 104 A CA 2.899 55.000 52.037 0.105 0.000 0.631 104 A CB -1.339 17.738 19.000 0.128 0.000 0.814 104 A HN 0.595 nan 8.150 nan 0.000 0.446 105 V N -2.833 117.136 119.914 0.093 0.000 2.725 105 V HA 0.053 4.173 4.120 0.000 0.000 0.247 105 V C 2.097 178.240 176.094 0.082 0.000 1.058 105 V CA 2.084 64.443 62.300 0.098 0.000 1.080 105 V CB -0.626 31.281 31.823 0.139 0.000 0.713 105 V HN 0.328 nan 8.190 nan 0.000 0.465 106 K N 2.212 122.635 120.400 0.039 0.000 2.362 106 K HA 0.082 4.402 4.320 0.000 0.000 0.200 106 K C 1.889 178.466 176.600 -0.039 0.000 1.046 106 K CA 1.597 57.840 56.287 -0.073 0.000 0.952 106 K CB -0.905 31.434 32.500 -0.269 0.000 0.753 106 K HN 0.548 nan 8.250 nan 0.000 0.466 107 G N -0.249 108.552 108.800 0.001 0.000 2.494 107 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 107 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 107 G C 1.306 176.217 174.900 0.018 0.000 1.140 107 G CA 0.301 45.410 45.100 0.014 0.000 0.801 107 G HN 0.169 nan 8.290 nan 0.000 0.536 108 M N 0.436 120.052 119.600 0.026 0.000 2.236 108 M HA 0.237 4.717 4.480 0.000 0.000 0.266 108 M C 1.180 177.490 176.300 0.017 0.000 1.070 108 M CA 0.378 55.692 55.300 0.024 0.000 1.137 108 M CB -0.930 31.688 32.600 0.030 0.000 1.378 108 M HN 0.018 nan 8.290 nan 0.000 0.426 109 L N 2.532 123.767 121.223 0.020 0.000 2.483 109 L HA 0.071 4.411 4.340 0.000 0.000 0.276 109 L C -1.794 175.078 176.870 0.003 0.000 1.213 109 L CA -1.238 53.611 54.840 0.015 0.000 0.843 109 L CB -0.482 41.596 42.059 0.031 0.000 1.107 109 L HN 0.040 nan 8.230 nan 0.000 0.487 110 P HA 0.295 nan 4.420 nan 0.000 0.283 110 P C -0.562 176.737 177.300 -0.002 0.000 1.271 110 P CA -0.588 62.513 63.100 0.000 0.000 0.841 110 P CB 1.719 33.420 31.700 0.001 0.000 1.122 111 K N 0.023 120.422 120.400 -0.001 0.000 2.076 111 K HA -0.251 4.069 4.320 0.000 0.000 0.110 111 K C 1.304 177.899 176.600 -0.008 0.000 1.313 111 K CA 2.095 58.381 56.287 -0.002 0.000 0.536 111 K CB -2.046 30.456 32.500 0.003 0.000 0.519 111 K HN 0.752 nan 8.250 nan 0.000 0.982 112 G N -2.059 106.738 108.800 -0.005 0.000 2.803 112 G HA2 0.128 4.088 3.960 0.000 0.000 0.212 112 G HA3 0.128 4.088 3.960 0.000 0.000 0.212 112 G C -1.895 173.006 174.900 0.001 0.000 1.407 112 G CA 0.341 45.436 45.100 -0.009 0.000 0.624 112 G HN 0.436 nan 8.290 nan 0.000 1.024 113 P HA -0.059 nan 4.420 nan 0.000 0.214 113 P C 1.962 179.272 177.300 0.017 0.000 1.163 113 P CA 0.909 64.016 63.100 0.012 0.000 0.889 113 P CB 0.140 31.847 31.700 0.011 0.000 0.790 114 L N -0.438 120.795 121.223 0.016 0.000 2.127 114 L HA 0.213 4.553 4.340 0.000 0.000 0.203 114 L C 2.559 179.438 176.870 0.015 0.000 1.080 114 L CA 1.925 56.775 54.840 0.016 0.000 0.768 114 L CB -1.521 40.548 42.059 0.017 0.000 0.924 114 L HN -0.049 nan 8.230 nan 0.000 0.444 115 G N -0.376 108.432 108.800 0.014 0.000 2.587 115 G HA2 -0.408 3.552 3.960 0.000 0.000 0.217 115 G HA3 -0.408 3.552 3.960 0.000 0.000 0.217 115 G C 1.710 176.638 174.900 0.047 0.000 1.240 115 G CA 1.035 46.146 45.100 0.018 0.000 0.794 115 G HN 0.349 nan 8.290 nan 0.000 0.580 116 R N 0.988 121.512 120.500 0.039 0.000 2.117 116 R HA -0.020 4.320 4.340 0.000 0.000 0.243 116 R C 2.750 179.126 176.300 0.127 0.000 1.143 116 R CA 1.793 57.943 56.100 0.083 0.000 0.968 116 R CB -0.761 29.558 30.300 0.032 0.000 0.863 116 R HN 0.309 nan 8.270 nan 0.000 0.444 117 A N -0.446 122.412 122.820 0.064 0.000 2.076 117 A HA -0.138 4.182 4.320 0.000 0.000 0.220 117 A C 2.012 179.601 177.584 0.008 0.000 1.160 117 A CA 1.681 53.743 52.037 0.041 0.000 0.653 117 A CB -0.355 18.659 19.000 0.023 0.000 0.801 117 A HN 0.417 nan 8.150 nan 0.000 0.455 118 M N -2.758 116.849 119.600 0.013 0.000 2.516 118 M HA 0.166 4.646 4.480 0.000 0.000 0.259 118 M C 1.810 178.089 176.300 -0.036 0.000 1.146 118 M CA 0.391 55.660 55.300 -0.051 0.000 1.122 118 M CB 0.017 32.590 32.600 -0.046 0.000 1.341 118 M HN 0.566 nan 8.290 nan 0.000 0.478 119 F N 2.421 122.321 119.950 -0.083 0.000 2.098 119 F HA -0.134 4.393 4.527 0.000 0.000 0.294 119 F C 2.525 178.286 175.800 -0.065 0.000 1.107 119 F CA 1.536 59.495 58.000 -0.069 0.000 1.234 119 F CB -0.214 38.760 39.000 -0.044 0.000 1.002 119 F HN -0.011 nan 8.300 nan 0.000 0.472 120 R N 0.947 121.388 120.500 -0.098 0.000 2.174 120 R HA -0.243 4.097 4.340 0.000 0.000 0.253 120 R C 1.908 178.058 176.300 -0.251 0.000 1.165 120 R CA 1.962 57.956 56.100 -0.177 0.000 0.984 120 R CB -1.171 29.148 30.300 0.031 0.000 0.873 120 R HN 0.354 nan 8.270 nan 0.000 0.456 121 K N 1.173 121.410 120.400 -0.273 0.000 1.991 121 K HA -0.055 4.265 4.320 0.000 0.000 0.212 121 K C 1.318 177.720 176.600 -0.330 0.000 1.049 121 K CA 0.883 56.963 56.287 -0.344 0.000 0.932 121 K CB -0.391 31.687 32.500 -0.704 0.000 0.717 121 K HN 0.149 nan 8.250 nan 0.000 0.441 122 L N 1.958 122.945 121.223 -0.393 0.000 2.499 122 L HA -0.047 4.293 4.340 0.000 0.000 0.273 122 L C 0.065 176.750 176.870 -0.309 0.000 1.195 122 L CA 0.091 54.735 54.840 -0.326 0.000 0.882 122 L CB 0.514 42.392 42.059 -0.300 0.000 1.133 122 L HN -0.026 nan 8.230 nan 0.000 0.483 123 K N 2.837 123.176 120.400 -0.101 0.000 2.512 123 K HA 0.646 4.966 4.320 0.000 0.000 0.272 123 K C 0.249 176.883 176.600 0.055 0.000 1.033 123 K CA 0.195 56.505 56.287 0.038 0.000 1.096 123 K CB 1.158 33.875 32.500 0.362 0.000 1.498 123 K HN 0.511 nan 8.250 nan 0.000 0.629 124 V N -5.032 114.975 119.914 0.156 0.000 5.573 124 V HA 0.400 4.520 4.120 0.000 0.000 0.108 124 V C -0.720 175.539 176.094 0.274 0.000 1.080 124 V CA -0.629 61.748 62.300 0.128 0.000 1.086 124 V CB -0.864 30.969 31.823 0.017 0.000 1.574 124 V HN 0.625 nan 8.190 nan 0.000 0.634 125 Y N -0.378 119.943 120.300 0.034 0.000 2.506 125 Y HA 0.009 4.559 4.550 0.000 0.000 0.020 125 Y C 1.389 177.302 175.900 0.022 0.000 1.702 125 Y CA 0.495 58.614 58.100 0.031 0.000 1.419 125 Y CB -1.407 37.082 38.460 0.048 0.000 2.065 125 Y HN 0.716 nan 8.280 nan 0.000 0.254 126 A N 1.324 124.258 122.820 0.191 0.000 1.898 126 A HA 0.417 4.737 4.320 0.000 0.000 0.216 126 A C 1.186 178.833 177.584 0.105 0.000 1.181 126 A CA 1.921 54.023 52.037 0.109 0.000 0.620 126 A CB -0.662 18.389 19.000 0.085 0.000 0.819 126 A HN 2.258 nan 8.150 nan 0.000 0.442 127 G N -2.027 106.846 108.800 0.122 0.000 2.350 127 G HA2 0.353 4.313 3.960 0.000 0.000 0.274 127 G HA3 0.353 4.313 3.960 0.000 0.000 0.274 127 G C -0.339 174.598 174.900 0.060 0.000 1.621 127 G CA -0.105 45.043 45.100 0.081 0.000 0.935 127 G HN 0.561 nan 8.290 nan 0.000 0.694 128 N N -0.870 117.855 118.700 0.041 0.000 2.925 128 N HA -0.145 4.595 4.740 0.000 0.000 0.244 128 N C 0.031 175.565 175.510 0.041 0.000 1.000 128 N CA 2.266 55.336 53.050 0.033 0.000 0.895 128 N CB -0.844 37.663 38.487 0.032 0.000 1.119 128 N HN 1.181 nan 8.380 nan 0.000 0.569 129 E N -0.222 120.003 120.200 0.041 0.000 2.388 129 E HA 0.624 4.974 4.350 0.000 0.000 0.280 129 E C -0.639 175.902 176.600 -0.098 0.000 1.019 129 E CA -0.887 55.531 56.400 0.031 0.000 0.806 129 E CB 1.284 30.993 29.700 0.016 0.000 1.246 129 E HN 0.303 nan 8.360 nan 0.000 0.443 130 H N 0.279 119.077 119.070 -0.452 0.000 3.155 130 H HA 0.317 4.873 4.556 0.000 0.000 0.328 130 H C -1.256 173.769 175.328 -0.505 0.000 1.059 130 H CA -0.940 54.523 56.048 -0.975 0.000 1.378 130 H CB 0.278 29.383 29.762 -1.095 0.000 1.998 130 H HN 0.406 nan 8.280 nan 0.000 0.480 131 N N 2.086 120.477 118.700 -0.514 0.000 2.466 131 N HA -0.020 4.720 4.740 0.000 0.000 0.211 131 N C -0.026 175.303 175.510 -0.301 0.000 1.256 131 N CA 0.091 52.936 53.050 -0.342 0.000 0.840 131 N CB -0.293 38.112 38.487 -0.137 0.000 1.079 131 N HN 0.550 nan 8.380 nan 0.000 0.466 132 H N -0.845 118.062 119.070 -0.272 0.000 2.592 132 H HA 0.365 4.921 4.556 0.000 0.000 0.279 132 H C 1.494 176.674 175.328 -0.248 0.000 1.089 132 H CA -0.543 55.434 56.048 -0.117 0.000 1.150 132 H CB 0.239 30.157 29.762 0.260 0.000 1.575 132 H HN 0.203 nan 8.280 nan 0.000 0.547 133 A N 1.206 123.794 122.820 -0.386 0.000 1.986 133 A HA -0.128 4.192 4.320 0.000 0.000 0.220 133 A C 2.400 179.890 177.584 -0.156 0.000 1.171 133 A CA 1.444 53.326 52.037 -0.258 0.000 0.640 133 A CB -0.573 18.249 19.000 -0.298 0.000 0.811 133 A HN 0.374 nan 8.150 nan 0.000 0.451 134 A N -1.595 121.121 122.820 -0.172 0.000 2.292 134 A HA -0.011 4.309 4.320 0.000 0.000 0.209 134 A C 1.655 179.091 177.584 -0.246 0.000 1.209 134 A CA 1.552 53.485 52.037 -0.173 0.000 0.746 134 A CB -0.301 18.609 19.000 -0.150 0.000 0.764 134 A HN 0.510 nan 8.150 nan 0.000 0.492 135 Q N -1.274 118.342 119.800 -0.306 0.000 2.217 135 Q HA 0.153 4.493 4.340 0.000 0.000 0.217 135 Q C -0.118 175.723 176.000 -0.266 0.000 0.844 135 Q CA 0.183 55.703 55.803 -0.472 0.000 0.957 135 Q CB 0.202 28.312 28.738 -1.046 0.000 1.127 135 Q HN 0.715 nan 8.270 nan 0.000 0.503 136 Q N -0.064 119.657 119.800 -0.132 0.000 2.452 136 Q HA -0.179 4.161 4.340 0.000 0.000 0.318 136 Q C -2.163 173.825 176.000 -0.021 0.000 1.386 136 Q CA 0.129 55.895 55.803 -0.061 0.000 0.872 136 Q CB -1.720 26.970 28.738 -0.079 0.000 1.151 136 Q HN 0.228 nan 8.270 nan 0.000 0.417 137 P HA -0.007 nan 4.420 nan 0.000 0.276 137 P C -0.450 176.860 177.300 0.016 0.000 1.264 137 P CA 0.072 63.234 63.100 0.104 0.000 0.769 137 P CB 0.605 32.480 31.700 0.292 0.000 0.840 138 Q N 2.126 121.863 119.800 -0.105 0.000 2.313 138 Q HA 0.288 4.628 4.340 0.000 0.000 0.266 138 Q C 0.433 176.429 176.000 -0.007 0.000 0.989 138 Q CA -1.043 54.707 55.803 -0.088 0.000 0.890 138 Q CB 0.118 28.762 28.738 -0.157 0.000 1.200 138 Q HN 0.308 nan 8.270 nan 0.000 0.396 139 V N 1.175 121.111 119.914 0.036 0.000 3.388 139 V HA 0.043 4.163 4.120 0.000 0.000 0.301 139 V C -0.029 176.148 176.094 0.139 0.000 1.160 139 V CA -0.303 62.042 62.300 0.074 0.000 1.277 139 V CB -0.053 31.796 31.823 0.044 0.000 1.018 139 V HN 0.788 nan 8.190 nan 0.000 0.504 140 L N 1.184 122.484 121.223 0.129 0.000 2.439 140 L HA 0.501 4.841 4.340 0.000 0.000 0.270 140 L C -0.518 176.379 176.870 0.045 0.000 0.972 140 L CA -0.512 54.401 54.840 0.122 0.000 0.836 140 L CB 1.687 43.819 42.059 0.121 0.000 1.255 140 L HN 0.807 nan 8.230 nan 0.000 0.404 141 D N 6.958 127.374 120.400 0.028 0.000 2.357 141 D HA 0.303 4.943 4.640 0.000 0.000 0.265 141 D C 0.687 176.984 176.300 -0.005 0.000 1.334 141 D CA 0.652 54.658 54.000 0.010 0.000 0.984 141 D CB 0.029 40.833 40.800 0.007 0.000 1.077 141 D HN 0.467 nan 8.370 nan 0.000 0.514 142 I N 0.000 120.569 120.570 -0.002 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 142 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494