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 3cxj_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSQEXIKKWL DEEGFLRXEV PDENARFHYV VNYPEDHVID IIQPAGKDDX DATA SEQUENCE ILIACATSVS PEHQAGIRAL SXEKRTEFIW KVRFTLNRFG VDFQLDHPEN DATA SEQUENCE VLNSYLVTDE IFFDGLSKDR LISSIKNVFR AKLQVXWXIQ ERFG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.715 176.870 -0.259 0.000 1.165 3 L CA 0.000 54.744 54.840 -0.161 0.000 0.813 3 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 4 S N -0.052 115.484 115.700 -0.273 0.000 2.383 4 S HA -0.235 4.236 4.470 0.002 0.000 0.229 4 S C 1.556 175.864 174.600 -0.486 0.000 1.030 4 S CA 1.924 59.833 58.200 -0.485 0.000 1.002 4 S CB -0.231 62.495 63.200 -0.790 0.000 0.829 4 S HN 0.591 nan 8.310 nan 0.000 0.467 5 Q N 0.554 120.134 119.800 -0.366 0.000 2.119 5 Q HA -0.078 4.263 4.340 0.002 0.000 0.201 5 Q C 0.768 176.543 176.000 -0.375 0.000 0.972 5 Q CA 1.017 56.562 55.803 -0.430 0.000 0.847 5 Q CB 0.112 28.567 28.738 -0.471 0.000 0.903 5 Q HN 0.364 nan 8.270 nan 0.000 0.433 9 K N 2.321 122.411 120.400 -0.516 0.000 2.057 9 K HA -0.175 4.146 4.320 0.002 0.000 0.207 9 K C 1.949 178.326 176.600 -0.371 0.000 1.049 9 K CA 1.996 57.900 56.287 -0.637 0.000 0.931 9 K CB 0.107 32.209 32.500 -0.662 0.000 0.714 9 K HN 0.120 nan 8.250 nan 0.000 0.440 10 K N -0.601 119.581 120.400 -0.363 0.000 2.155 10 K HA -0.111 4.210 4.320 0.002 0.000 0.203 10 K C 1.833 178.367 176.600 -0.109 0.000 1.052 10 K CA 0.996 57.134 56.287 -0.248 0.000 0.948 10 K CB -0.015 32.309 32.500 -0.293 0.000 0.728 10 K HN 0.225 nan 8.250 nan 0.000 0.448 11 W N 1.328 122.523 121.300 -0.174 0.000 2.355 11 W HA -0.122 4.537 4.660 -0.001 0.000 0.309 11 W C 1.794 178.182 176.519 -0.218 0.000 1.206 11 W CA 0.705 57.939 57.345 -0.184 0.000 1.284 11 W CB -0.932 28.420 29.460 -0.181 0.000 1.145 11 W HN 0.081 nan 8.180 nan 0.000 0.502 12 L N -0.358 120.888 121.223 0.037 0.000 2.046 12 L HA -0.213 4.128 4.340 0.002 0.000 0.208 12 L C 2.291 179.163 176.870 0.003 0.000 1.077 12 L CA 1.541 56.371 54.840 -0.016 0.000 0.747 12 L CB -0.895 41.167 42.059 0.006 0.000 0.896 12 L HN -0.062 nan 8.230 nan 0.000 0.432 13 D N 0.176 120.558 120.400 -0.030 0.000 2.117 13 D HA -0.194 4.447 4.640 0.002 0.000 0.197 13 D C 1.947 178.248 176.300 0.002 0.000 0.987 13 D CA 1.152 55.145 54.000 -0.012 0.000 0.829 13 D CB 0.175 40.945 40.800 -0.050 0.000 0.961 13 D HN 0.392 nan 8.370 nan 0.000 0.460 14 E N -0.031 120.163 120.200 -0.009 0.000 2.267 14 E HA -0.149 4.202 4.350 0.002 0.000 0.197 14 E C 1.319 177.902 176.600 -0.028 0.000 0.998 14 E CA 0.733 57.128 56.400 -0.008 0.000 0.830 14 E CB 0.253 29.963 29.700 0.018 0.000 0.751 14 E HN 0.211 nan 8.360 nan 0.000 0.491 15 E N -1.323 118.840 120.200 -0.063 0.000 2.498 15 E HA 0.098 4.449 4.350 0.002 0.000 0.203 15 E C 1.107 177.823 176.600 0.193 0.000 1.013 15 E CA 0.565 56.925 56.400 -0.066 0.000 0.927 15 E CB 1.241 30.620 29.700 -0.534 0.000 1.012 15 E HN 0.300 nan 8.360 nan 0.000 0.482 16 G N 1.174 110.080 108.800 0.176 0.000 2.179 16 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 16 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 16 G C 0.779 175.857 174.900 0.298 0.000 0.977 16 G CA 0.394 45.615 45.100 0.201 0.000 0.641 16 G HN 0.245 nan 8.290 nan 0.000 0.533 17 F N -0.233 119.728 119.950 0.018 0.000 2.234 17 F HA 0.315 4.843 4.527 0.001 0.000 0.299 17 F C 1.781 177.607 175.800 0.044 0.000 1.087 17 F CA 0.302 58.322 58.000 0.033 0.000 1.340 17 F CB -0.431 38.568 39.000 -0.001 0.000 1.031 17 F HN 0.264 nan 8.300 nan 0.000 0.500 18 L N 0.630 121.986 121.223 0.222 0.000 2.456 18 L HA 0.195 4.536 4.340 0.002 0.000 0.272 18 L C 0.412 177.348 176.870 0.110 0.000 1.189 18 L CA 0.235 55.154 54.840 0.132 0.000 0.846 18 L CB 0.162 42.253 42.059 0.053 0.000 1.111 18 L HN -0.092 nan 8.230 nan 0.000 0.475 22 V N 1.366 121.258 119.914 -0.037 0.000 2.848 22 V HA 0.224 4.345 4.120 0.002 0.000 0.252 22 V C -2.879 173.135 176.094 -0.133 0.000 1.760 22 V CA -1.160 61.071 62.300 -0.115 0.000 0.901 22 V CB 2.124 33.812 31.823 -0.226 0.000 1.324 22 V HN 0.535 nan 8.190 nan 0.000 0.464 23 P HA 0.213 nan 4.420 nan 0.000 0.268 23 P C -0.983 176.261 177.300 -0.095 0.000 1.485 23 P CA 0.307 63.362 63.100 -0.075 0.000 1.102 23 P CB 0.261 31.930 31.700 -0.051 0.000 1.501 24 D N 3.131 123.482 120.400 -0.082 0.000 2.441 24 D HA 0.045 4.686 4.640 0.002 0.000 0.221 24 D C 0.454 176.740 176.300 -0.023 0.000 1.156 24 D CA -0.379 53.586 54.000 -0.058 0.000 0.896 24 D CB 0.605 41.419 40.800 0.024 0.000 1.028 24 D HN 0.065 nan 8.370 nan 0.000 0.509 25 E N 2.145 122.328 120.200 -0.028 0.000 2.495 25 E HA -0.025 4.326 4.350 0.002 0.000 0.204 25 E C 0.354 176.946 176.600 -0.014 0.000 1.163 25 E CA 0.381 56.770 56.400 -0.019 0.000 0.922 25 E CB 0.060 29.748 29.700 -0.020 0.000 0.918 25 E HN 0.416 nan 8.360 nan 0.000 0.537 26 N N -1.166 117.526 118.700 -0.013 0.000 2.166 26 N HA 0.135 4.876 4.740 0.002 0.000 0.222 26 N C -0.199 175.295 175.510 -0.026 0.000 1.282 26 N CA 0.175 53.216 53.050 -0.017 0.000 0.890 26 N CB 0.811 39.288 38.487 -0.016 0.000 1.114 26 N HN 0.032 nan 8.380 nan 0.000 0.494 27 A N 0.962 123.768 122.820 -0.024 0.000 2.324 27 A HA 0.488 4.809 4.320 0.002 0.000 0.330 27 A C 1.082 178.646 177.584 -0.033 0.000 1.165 27 A CA -0.539 51.462 52.037 -0.060 0.000 0.813 27 A CB 1.595 20.548 19.000 -0.079 0.000 1.197 27 A HN -0.027 nan 8.150 nan 0.000 0.484 28 R N 0.226 120.703 120.500 -0.038 0.000 2.091 28 R HA -0.091 4.251 4.340 0.002 0.000 0.238 28 R C -0.063 176.347 176.300 0.183 0.000 1.136 28 R CA 1.981 58.129 56.100 0.081 0.000 0.959 28 R CB -0.394 29.997 30.300 0.152 0.000 0.856 28 R HN 0.796 nan 8.270 nan 0.000 0.437 29 F N -3.835 116.092 119.950 -0.039 0.000 2.711 29 F HA 0.517 5.045 4.527 0.002 0.000 0.313 29 F C -0.753 174.997 175.800 -0.084 0.000 1.141 29 F CA -1.399 56.529 58.000 -0.120 0.000 0.941 29 F CB 1.421 40.291 39.000 -0.217 0.000 1.349 29 F HN -0.194 nan 8.300 nan 0.000 0.464 30 H N 1.340 120.338 119.070 -0.120 0.000 2.941 30 H HA 0.295 4.852 4.556 0.001 0.000 0.291 30 H C -2.115 173.164 175.328 -0.082 0.000 1.361 30 H CA -0.789 55.179 56.048 -0.133 0.000 1.606 30 H CB 0.217 29.918 29.762 -0.101 0.000 1.848 30 H HN 0.687 nan 8.280 nan 0.000 0.601 31 Y N 1.777 122.280 120.300 0.339 0.000 2.298 31 Y HA 0.375 4.927 4.550 0.003 0.000 0.329 31 Y C 0.566 176.617 175.900 0.251 0.000 1.293 31 Y CA -0.340 57.930 58.100 0.284 0.000 1.388 31 Y CB 1.239 39.843 38.460 0.239 0.000 1.309 31 Y HN 0.220 nan 8.280 nan 0.000 0.544 32 V N 2.987 123.134 119.914 0.390 0.000 2.409 32 V HA 0.330 4.451 4.120 0.002 0.000 0.290 32 V C -0.568 175.646 176.094 0.199 0.000 1.017 32 V CA -0.855 61.602 62.300 0.262 0.000 0.841 32 V CB 1.305 33.254 31.823 0.209 0.000 1.003 32 V HN 0.527 nan 8.190 nan 0.000 0.426 33 V N 4.059 124.076 119.914 0.172 0.000 2.997 33 V HA 0.470 4.591 4.120 0.002 0.000 0.311 33 V C 0.031 176.168 176.094 0.071 0.000 1.066 33 V CA -0.683 61.704 62.300 0.145 0.000 1.039 33 V CB 1.943 33.875 31.823 0.183 0.000 1.081 33 V HN 0.885 nan 8.190 nan 0.000 0.467 34 N N 1.618 120.328 118.700 0.016 0.000 2.716 34 N HA 0.384 5.125 4.740 0.002 0.000 0.253 34 N C -1.723 173.702 175.510 -0.141 0.000 1.170 34 N CA -0.322 52.707 53.050 -0.035 0.000 0.807 34 N CB 0.652 39.131 38.487 -0.014 0.000 1.183 34 N HN 0.663 nan 8.380 nan 0.000 0.524 35 Y N 3.855 123.946 120.300 -0.348 0.000 2.354 35 Y HA 0.588 5.139 4.550 0.001 0.000 0.330 35 Y C -2.865 172.621 175.900 -0.689 0.000 1.011 35 Y CA -1.943 55.782 58.100 -0.625 0.000 1.099 35 Y CB 1.895 39.743 38.460 -1.021 0.000 1.179 35 Y HN 0.303 nan 8.280 nan 0.000 0.442 36 P HA 0.195 nan 4.420 nan 0.000 0.310 36 P C 0.071 177.159 177.300 -0.353 0.000 1.309 36 P CA 0.070 62.639 63.100 -0.884 0.000 0.769 36 P CB 1.823 32.964 31.700 -0.932 0.000 1.327 37 E N -0.276 119.804 120.200 -0.200 0.000 3.593 37 E HA -0.310 4.041 4.350 0.002 0.000 0.483 37 E C 0.152 176.709 176.600 -0.072 0.000 1.674 37 E CA 2.485 58.828 56.400 -0.094 0.000 1.253 37 E CB -1.332 28.328 29.700 -0.066 0.000 1.194 37 E HN 0.453 nan 8.360 nan 0.000 0.389 38 D N -0.196 120.174 120.400 -0.049 0.000 2.388 38 D HA 0.046 4.687 4.640 0.002 0.000 0.221 38 D C -0.029 176.244 176.300 -0.044 0.000 1.133 38 D CA 0.034 54.011 54.000 -0.037 0.000 0.831 38 D CB -0.177 40.609 40.800 -0.025 0.000 0.962 38 D HN 0.261 nan 8.370 nan 0.000 0.502 39 H N 1.267 120.246 119.070 -0.152 0.000 2.764 39 H HA 0.133 4.690 4.556 0.001 0.000 0.341 39 H C -0.604 174.656 175.328 -0.114 0.000 1.072 39 H CA 0.139 56.099 56.048 -0.148 0.000 1.444 39 H CB 1.115 30.715 29.762 -0.271 0.000 1.458 39 H HN -0.251 nan 8.280 nan 0.000 0.572 40 V N 8.372 127.987 119.914 -0.498 0.000 2.348 40 V HA 0.231 4.352 4.120 0.002 0.000 0.270 40 V C 0.525 176.555 176.094 -0.107 0.000 1.037 40 V CA -0.350 61.816 62.300 -0.222 0.000 0.872 40 V CB 0.557 32.272 31.823 -0.180 0.000 1.002 40 V HN 0.537 nan 8.190 nan 0.000 0.464 41 I N 3.890 124.489 120.570 0.050 0.000 2.509 41 I HA 0.483 4.654 4.170 0.002 0.000 0.293 41 I C -0.750 175.422 176.117 0.091 0.000 1.020 41 I CA -0.664 60.699 61.300 0.105 0.000 1.088 41 I CB 2.310 40.412 38.000 0.170 0.000 1.267 41 I HN 0.449 nan 8.210 nan 0.000 0.430 42 D N 6.206 126.640 120.400 0.056 0.000 2.175 42 D HA 0.480 5.121 4.640 0.002 0.000 0.248 42 D C -0.463 175.799 176.300 -0.063 0.000 1.047 42 D CA -0.107 53.884 54.000 -0.014 0.000 0.883 42 D CB 2.352 43.102 40.800 -0.083 0.000 1.180 42 D HN 0.136 nan 8.370 nan 0.000 0.438 43 I N 3.189 123.689 120.570 -0.116 0.000 2.466 43 I HA 0.366 4.537 4.170 0.002 0.000 0.279 43 I C -0.161 175.799 176.117 -0.262 0.000 1.033 43 I CA -0.374 60.903 61.300 -0.039 0.000 1.123 43 I CB 0.525 38.651 38.000 0.210 0.000 1.237 43 I HN 0.178 nan 8.210 nan 0.000 0.460 44 I N 4.868 125.225 120.570 -0.354 0.000 2.474 44 I HA 0.375 4.546 4.170 0.002 0.000 0.294 44 I C 0.024 175.830 176.117 -0.519 0.000 1.005 44 I CA -0.639 60.366 61.300 -0.492 0.000 1.113 44 I CB 2.409 40.178 38.000 -0.385 0.000 1.289 44 I HN 0.489 nan 8.210 nan 0.000 0.436 45 Q N 7.239 126.594 119.800 -0.740 0.000 2.456 45 Q HA 0.418 4.759 4.340 0.002 0.000 0.252 45 Q C -2.513 173.287 176.000 -0.334 0.000 1.042 45 Q CA -1.824 53.617 55.803 -0.602 0.000 0.766 45 Q CB 1.452 29.672 28.738 -0.863 0.000 1.196 45 Q HN 0.271 nan 8.270 nan 0.000 0.504 46 P HA -0.162 nan 4.420 nan 0.000 0.269 46 P C 0.063 177.306 177.300 -0.095 0.000 1.200 46 P CA 0.571 63.588 63.100 -0.138 0.000 0.779 46 P CB 0.711 32.339 31.700 -0.120 0.000 0.841 47 A N 3.469 126.254 122.820 -0.059 0.000 1.848 47 A HA -0.217 4.104 4.320 0.002 0.000 0.217 47 A C 2.396 179.966 177.584 -0.023 0.000 1.220 47 A CA 2.632 54.651 52.037 -0.031 0.000 0.645 47 A CB -2.044 16.944 19.000 -0.021 0.000 0.842 47 A HN 0.639 nan 8.150 nan 0.000 0.451 48 G N 0.205 108.993 108.800 -0.021 0.000 2.440 48 G HA2 -0.116 3.845 3.960 0.002 0.000 0.218 48 G HA3 -0.116 3.845 3.960 0.002 0.000 0.218 48 G C 0.668 175.559 174.900 -0.016 0.000 1.154 48 G CA 0.799 45.893 45.100 -0.011 0.000 0.767 48 G HN 0.492 nan 8.290 nan 0.000 0.552 49 K N 1.607 121.982 120.400 -0.042 0.000 2.416 49 K HA 0.159 4.480 4.320 0.002 0.000 0.283 49 K C -0.225 176.322 176.600 -0.088 0.000 1.037 49 K CA 0.548 56.792 56.287 -0.073 0.000 0.995 49 K CB 1.173 33.591 32.500 -0.136 0.000 0.938 49 K HN 0.551 nan 8.250 nan 0.000 0.475 50 D N -1.093 119.259 120.400 -0.080 0.000 2.520 50 D HA -0.014 4.627 4.640 0.002 0.000 0.223 50 D C -0.257 175.945 176.300 -0.164 0.000 1.186 50 D CA -0.301 53.684 54.000 -0.026 0.000 0.821 50 D CB 0.318 41.152 40.800 0.057 0.000 1.072 50 D HN 0.481 nan 8.370 nan 0.000 0.518 54 L N 5.569 126.698 121.223 -0.157 0.000 2.317 54 L HA 0.678 5.019 4.340 0.002 0.000 0.281 54 L C -0.961 175.871 176.870 -0.064 0.000 1.024 54 L CA -0.405 54.362 54.840 -0.120 0.000 0.810 54 L CB 1.680 43.655 42.059 -0.141 0.000 1.240 54 L HN 0.564 nan 8.230 nan 0.000 0.427 55 I N 5.257 125.819 120.570 -0.013 0.000 2.428 55 I HA 0.510 4.681 4.170 0.002 0.000 0.279 55 I C -0.149 175.985 176.117 0.029 0.000 1.040 55 I CA -0.358 60.958 61.300 0.026 0.000 1.171 55 I CB 1.175 39.218 38.000 0.071 0.000 1.312 55 I HN 0.730 nan 8.210 nan 0.000 0.470 56 A N 5.003 127.827 122.820 0.007 0.000 2.311 56 A HA 0.738 5.059 4.320 0.002 0.000 0.334 56 A C -0.740 176.867 177.584 0.040 0.000 1.139 56 A CA -0.470 51.578 52.037 0.019 0.000 0.830 56 A CB 1.720 20.715 19.000 -0.009 0.000 1.234 56 A HN 0.775 nan 8.150 nan 0.000 0.483 57 C N 1.881 121.205 119.300 0.040 0.000 3.220 57 C HA 0.654 5.115 4.460 0.002 0.000 0.352 57 C C 0.206 175.178 174.990 -0.029 0.000 1.031 57 C CA 0.039 59.082 59.018 0.042 0.000 1.338 57 C CB -0.901 26.919 27.740 0.135 0.000 1.763 57 C HN 1.347 nan 8.230 nan 0.000 0.548 58 A N 4.352 127.133 122.820 -0.066 0.000 2.354 58 A HA 0.808 5.129 4.320 0.002 0.000 0.269 58 A C 0.255 177.710 177.584 -0.215 0.000 1.109 58 A CA 0.125 52.086 52.037 -0.127 0.000 0.800 58 A CB 0.575 19.528 19.000 -0.078 0.000 1.045 58 A HN 0.860 nan 8.150 nan 0.000 0.489 59 T N 1.463 115.790 114.554 -0.378 0.000 2.921 59 T HA 0.526 4.877 4.350 0.002 0.000 0.297 59 T C -0.272 174.264 174.700 -0.274 0.000 1.013 59 T CA -0.317 61.540 62.100 -0.405 0.000 0.990 59 T CB 1.342 69.800 68.868 -0.682 0.000 1.023 59 T HN 0.956 nan 8.240 nan 0.000 0.447 60 S N 1.819 117.454 115.700 -0.108 0.000 2.442 60 S HA 0.596 5.067 4.470 0.002 0.000 0.297 60 S C 0.137 174.776 174.600 0.065 0.000 1.131 60 S CA -0.803 57.391 58.200 -0.010 0.000 1.092 60 S CB 1.326 64.516 63.200 -0.017 0.000 0.998 60 S HN 0.649 nan 8.310 nan 0.000 0.478 61 V N 4.539 124.540 119.914 0.145 0.000 2.530 61 V HA 0.448 4.569 4.120 0.002 0.000 0.282 61 V C 0.671 176.833 176.094 0.114 0.000 1.048 61 V CA -0.154 62.270 62.300 0.208 0.000 0.997 61 V CB 0.562 32.552 31.823 0.277 0.000 0.987 61 V HN 1.258 nan 8.190 nan 0.000 0.477 62 S N 7.894 123.636 115.700 0.069 0.000 2.550 62 S HA 0.129 4.600 4.470 0.002 0.000 0.285 62 S C -1.182 173.396 174.600 -0.036 0.000 1.326 62 S CA 0.098 58.269 58.200 -0.048 0.000 1.037 62 S CB 0.443 63.512 63.200 -0.218 0.000 0.838 62 S HN 0.812 nan 8.310 nan 0.000 0.519 63 P HA -0.170 nan 4.420 nan 0.000 0.220 63 P C 1.258 178.521 177.300 -0.063 0.000 1.148 63 P CA 1.459 64.532 63.100 -0.045 0.000 0.803 63 P CB -0.102 31.573 31.700 -0.042 0.000 0.782 64 E N -0.302 119.842 120.200 -0.094 0.000 2.208 64 E HA -0.192 4.159 4.350 0.002 0.000 0.193 64 E C 1.640 178.213 176.600 -0.045 0.000 0.988 64 E CA 0.875 57.222 56.400 -0.089 0.000 0.828 64 E CB -1.023 28.609 29.700 -0.114 0.000 0.763 64 E HN 0.470 nan 8.360 nan 0.000 0.478 65 H N 0.731 119.739 119.070 -0.102 0.000 2.465 65 H HA 0.098 4.655 4.556 0.002 0.000 0.289 65 H C 1.981 177.125 175.328 -0.307 0.000 1.022 65 H CA 0.728 56.670 56.048 -0.175 0.000 1.340 65 H CB 0.374 30.133 29.762 -0.006 0.000 1.437 65 H HN 0.194 nan 8.280 nan 0.000 0.539 66 Q N 0.392 120.164 119.800 -0.048 0.000 2.364 66 Q HA -0.033 4.308 4.340 0.002 0.000 0.207 66 Q C 2.316 178.211 176.000 -0.175 0.000 0.970 66 Q CA 0.692 56.437 55.803 -0.097 0.000 0.888 66 Q CB 0.179 28.899 28.738 -0.030 0.000 0.951 66 Q HN 0.417 nan 8.270 nan 0.000 0.469 67 A N 1.469 124.177 122.820 -0.186 0.000 1.854 67 A HA -0.039 4.282 4.320 0.002 0.000 0.214 67 A C 2.355 179.752 177.584 -0.312 0.000 1.192 67 A CA 1.431 53.358 52.037 -0.184 0.000 0.611 67 A CB -1.261 17.661 19.000 -0.130 0.000 0.832 67 A HN 0.427 nan 8.150 nan 0.000 0.442 68 G N 0.135 108.605 108.800 -0.551 0.000 2.529 68 G HA2 -0.312 3.649 3.960 0.002 0.000 0.219 68 G HA3 -0.312 3.649 3.960 0.002 0.000 0.219 68 G C 1.602 175.949 174.900 -0.920 0.000 1.177 68 G CA 1.274 45.776 45.100 -0.995 0.000 0.773 68 G HN 0.625 nan 8.290 nan 0.000 0.573 69 I N -0.133 119.879 120.570 -0.931 0.000 2.493 69 I HA 0.009 4.180 4.170 0.002 0.000 0.254 69 I C 2.655 178.667 176.117 -0.175 0.000 1.160 69 I CA 1.183 62.255 61.300 -0.379 0.000 1.445 69 I CB -0.075 37.746 38.000 -0.299 0.000 1.086 69 I HN 0.180 nan 8.210 nan 0.000 0.433 70 R N 0.821 121.216 120.500 -0.176 0.000 2.148 70 R HA -0.059 4.282 4.340 0.002 0.000 0.223 70 R C 2.257 178.518 176.300 -0.065 0.000 1.088 70 R CA 1.150 57.197 56.100 -0.089 0.000 0.985 70 R CB -0.199 30.055 30.300 -0.077 0.000 0.880 70 R HN 0.475 nan 8.270 nan 0.000 0.451 71 A N 1.532 124.299 122.820 -0.088 0.000 1.902 71 A HA -0.033 4.288 4.320 0.002 0.000 0.217 71 A C 1.053 178.631 177.584 -0.009 0.000 1.181 71 A CA 0.734 52.743 52.037 -0.045 0.000 0.623 71 A CB -0.548 18.422 19.000 -0.051 0.000 0.818 71 A HN 0.262 nan 8.150 nan 0.000 0.443 72 L N 1.107 122.333 121.223 0.005 0.000 2.503 72 L HA 0.089 4.430 4.340 0.002 0.000 0.287 72 L C 1.342 178.230 176.870 0.030 0.000 1.252 72 L CA -0.098 54.765 54.840 0.039 0.000 0.835 72 L CB 0.026 42.127 42.059 0.071 0.000 1.099 72 L HN 0.506 nan 8.230 nan 0.000 0.516 76 K N 1.195 121.648 120.400 0.089 0.000 2.283 76 K HA 0.127 4.448 4.320 0.002 0.000 0.202 76 K C 1.755 178.442 176.600 0.145 0.000 1.048 76 K CA 0.977 57.329 56.287 0.109 0.000 0.948 76 K CB 0.030 32.584 32.500 0.089 0.000 0.742 76 K HN 0.004 nan 8.250 nan 0.000 0.458 77 R N -1.081 119.489 120.500 0.117 0.000 2.062 77 R HA 0.003 4.344 4.340 0.002 0.000 0.226 77 R C 2.000 178.372 176.300 0.120 0.000 1.125 77 R CA 1.631 57.804 56.100 0.122 0.000 0.966 77 R CB -0.335 30.000 30.300 0.059 0.000 0.861 77 R HN 0.093 nan 8.270 nan 0.000 0.433 78 T N 0.865 115.465 114.554 0.077 0.000 2.833 78 T HA -0.183 4.168 4.350 0.002 0.000 0.269 78 T C 1.617 176.414 174.700 0.161 0.000 1.054 78 T CA 1.427 63.549 62.100 0.036 0.000 1.135 78 T CB -0.096 68.829 68.868 0.096 0.000 0.869 78 T HN 0.395 nan 8.240 nan 0.000 0.466 79 E N -0.056 120.280 120.200 0.227 0.000 2.106 79 E HA -0.129 4.222 4.350 0.002 0.000 0.192 79 E C 1.880 178.622 176.600 0.237 0.000 0.984 79 E CA 0.790 57.351 56.400 0.268 0.000 0.806 79 E CB -0.205 29.613 29.700 0.198 0.000 0.750 79 E HN 0.528 nan 8.360 nan 0.000 0.458 80 F N 1.075 121.067 119.950 0.070 0.000 2.163 80 F HA -0.127 4.400 4.527 0.002 0.000 0.297 80 F C 1.912 177.703 175.800 -0.015 0.000 1.094 80 F CA 0.917 58.937 58.000 0.034 0.000 1.290 80 F CB -0.023 38.998 39.000 0.035 0.000 1.017 80 F HN 0.040 nan 8.300 nan 0.000 0.483 81 I N -0.719 119.802 120.570 -0.080 0.000 2.226 81 I HA -0.310 3.861 4.170 0.002 0.000 0.245 81 I C 2.191 178.087 176.117 -0.369 0.000 1.100 81 I CA 1.280 62.392 61.300 -0.314 0.000 1.374 81 I CB -1.748 35.962 38.000 -0.483 0.000 1.057 81 I HN 0.327 nan 8.210 nan 0.000 0.413 82 W N 1.617 122.774 121.300 -0.239 0.000 2.338 82 W HA -0.195 4.466 4.660 0.002 0.000 0.304 82 W C 2.667 178.985 176.519 -0.335 0.000 1.212 82 W CA 0.651 57.788 57.345 -0.346 0.000 1.264 82 W CB -0.193 29.180 29.460 -0.145 0.000 1.142 82 W HN 0.037 nan 8.180 nan 0.000 0.512 83 K N -0.017 120.412 120.400 0.048 0.000 2.032 83 K HA -0.202 4.119 4.320 0.002 0.000 0.209 83 K C 1.958 178.471 176.600 -0.145 0.000 1.048 83 K CA 1.795 58.081 56.287 -0.001 0.000 0.927 83 K CB -1.240 31.180 32.500 -0.134 0.000 0.712 83 K HN 0.234 nan 8.250 nan 0.000 0.441 84 V N 1.365 121.051 119.914 -0.381 0.000 2.548 84 V HA -0.183 3.938 4.120 0.002 0.000 0.249 84 V C 2.106 178.050 176.094 -0.251 0.000 1.055 84 V CA 1.297 63.371 62.300 -0.376 0.000 1.065 84 V CB -0.287 31.216 31.823 -0.533 0.000 0.681 84 V HN 0.238 nan 8.190 nan 0.000 0.462 85 R N -0.695 119.692 120.500 -0.189 0.000 2.075 85 R HA -0.041 4.300 4.340 0.002 0.000 0.232 85 R C 2.225 178.518 176.300 -0.012 0.000 1.126 85 R CA 2.130 58.201 56.100 -0.049 0.000 0.963 85 R CB -0.533 29.695 30.300 -0.121 0.000 0.858 85 R HN 0.594 nan 8.270 nan 0.000 0.435 86 F N 0.178 120.192 119.950 0.107 0.000 2.293 86 F HA -0.132 4.396 4.527 0.002 0.000 0.300 86 F C 2.424 178.224 175.800 -0.000 0.000 1.086 86 F CA 0.748 58.792 58.000 0.073 0.000 1.375 86 F CB -0.081 38.955 39.000 0.060 0.000 1.045 86 F HN 0.030 nan 8.300 nan 0.000 0.516 87 T N 0.651 115.270 114.554 0.108 0.000 2.698 87 T HA -0.095 4.256 4.350 0.002 0.000 0.260 87 T C 2.075 176.813 174.700 0.064 0.000 1.044 87 T CA 0.944 63.081 62.100 0.062 0.000 1.149 87 T CB -0.511 68.358 68.868 0.002 0.000 0.864 87 T HN 0.132 nan 8.240 nan 0.000 0.419 88 L N 1.507 122.622 121.223 -0.179 0.000 2.042 88 L HA -0.094 4.247 4.340 0.002 0.000 0.210 88 L C 2.548 179.307 176.870 -0.185 0.000 1.076 88 L CA 1.049 55.677 54.840 -0.353 0.000 0.749 88 L CB -0.593 40.751 42.059 -1.191 0.000 0.893 88 L HN 0.342 nan 8.230 nan 0.000 0.432 89 N N 0.321 118.948 118.700 -0.123 0.000 2.588 89 N HA -0.151 4.590 4.740 0.002 0.000 0.190 89 N C 1.253 176.852 175.510 0.149 0.000 1.094 89 N CA 0.570 53.728 53.050 0.180 0.000 0.921 89 N CB 0.175 38.852 38.487 0.316 0.000 0.959 89 N HN 0.336 nan 8.380 nan 0.000 0.448 90 R N -0.895 119.657 120.500 0.086 0.000 2.507 90 R HA 0.110 4.451 4.340 0.002 0.000 0.298 90 R C 0.078 176.294 176.300 -0.139 0.000 0.999 90 R CA -0.173 55.913 56.100 -0.024 0.000 1.082 90 R CB 0.261 30.504 30.300 -0.095 0.000 1.246 90 R HN 0.129 nan 8.270 nan 0.000 0.553 91 F N -0.362 119.585 119.950 -0.004 0.000 2.678 91 F HA 0.236 4.764 4.527 0.001 0.000 0.305 91 F C 1.449 177.270 175.800 0.034 0.000 1.090 91 F CA 0.207 58.207 58.000 -0.001 0.000 1.272 91 F CB 1.229 40.207 39.000 -0.037 0.000 1.060 91 F HN 0.185 nan 8.300 nan 0.000 0.576 92 G N 1.708 110.621 108.800 0.188 0.000 2.221 92 G HA2 -0.191 3.770 3.960 0.002 0.000 0.265 92 G HA3 -0.191 3.770 3.960 0.002 0.000 0.265 92 G C -0.191 174.819 174.900 0.184 0.000 1.041 92 G CA 0.366 45.561 45.100 0.158 0.000 0.807 92 G HN 0.543 nan 8.290 nan 0.000 0.502 93 V N -3.622 116.426 119.914 0.223 0.000 2.914 93 V HA 0.861 4.982 4.120 0.002 0.000 0.314 93 V C -0.210 176.066 176.094 0.303 0.000 1.084 93 V CA -1.580 60.850 62.300 0.217 0.000 0.963 93 V CB 2.226 34.157 31.823 0.180 0.000 1.025 93 V HN 0.026 nan 8.190 nan 0.000 0.432 94 D N 2.606 123.157 120.400 0.253 0.000 2.283 94 D HA 0.782 5.424 4.640 0.002 0.000 0.248 94 D C -0.536 175.979 176.300 0.359 0.000 1.072 94 D CA 0.458 54.606 54.000 0.247 0.000 0.929 94 D CB 1.374 42.239 40.800 0.110 0.000 1.182 94 D HN 0.757 nan 8.370 nan 0.000 0.433 95 F N -1.315 118.668 119.950 0.055 0.000 2.713 95 F HA 0.537 5.065 4.527 0.002 0.000 0.311 95 F C -1.546 174.282 175.800 0.046 0.000 1.141 95 F CA -1.167 56.867 58.000 0.058 0.000 0.939 95 F CB 1.387 40.433 39.000 0.077 0.000 1.325 95 F HN 0.185 nan 8.300 nan 0.000 0.453 96 Q N 2.056 121.913 119.800 0.094 0.000 2.263 96 Q HA 0.620 4.961 4.340 0.002 0.000 0.262 96 Q C -2.242 173.826 176.000 0.113 0.000 0.984 96 Q CA -0.588 55.203 55.803 -0.020 0.000 0.813 96 Q CB 2.196 30.906 28.738 -0.047 0.000 1.299 96 Q HN 0.892 nan 8.270 nan 0.000 0.428 97 L N 2.769 124.051 121.223 0.098 0.000 2.307 97 L HA 0.471 4.812 4.340 0.002 0.000 0.282 97 L C -0.481 176.343 176.870 -0.078 0.000 1.051 97 L CA -0.609 54.321 54.840 0.151 0.000 0.804 97 L CB 1.322 43.560 42.059 0.300 0.000 1.197 97 L HN 0.651 nan 8.230 nan 0.000 0.431 98 D N 1.755 122.136 120.400 -0.031 0.000 2.461 98 D HA 0.307 4.948 4.640 0.002 0.000 0.240 98 D C -0.956 175.295 176.300 -0.083 0.000 1.094 98 D CA -0.393 53.517 54.000 -0.150 0.000 0.868 98 D CB 0.436 41.209 40.800 -0.046 0.000 1.062 98 D HN 0.482 nan 8.370 nan 0.000 0.530 99 H N 2.479 121.564 119.070 0.024 0.000 2.953 99 H HA 0.429 4.986 4.556 0.002 0.000 0.290 99 H C -2.308 173.022 175.328 0.004 0.000 1.113 99 H CA -2.029 54.033 56.048 0.024 0.000 1.454 99 H CB 1.086 30.861 29.762 0.021 0.000 1.525 99 H HN 0.080 nan 8.280 nan 0.000 0.505 100 P HA -0.244 nan 4.420 nan 0.000 0.207 100 P C 0.460 177.807 177.300 0.078 0.000 0.954 100 P CA 1.740 64.869 63.100 0.048 0.000 0.990 100 P CB 0.322 32.042 31.700 0.033 0.000 0.721 101 E N -0.570 119.671 120.200 0.067 0.000 2.698 101 E HA 0.125 4.476 4.350 0.002 0.000 0.242 101 E C -0.379 176.254 176.600 0.055 0.000 1.243 101 E CA -0.543 55.890 56.400 0.056 0.000 1.483 101 E CB -1.109 28.609 29.700 0.030 0.000 1.495 101 E HN 0.160 nan 8.360 nan 0.000 0.440 102 N N -0.058 118.697 118.700 0.091 0.000 2.782 102 N HA -0.124 4.617 4.740 0.002 0.000 0.251 102 N C -0.844 174.698 175.510 0.053 0.000 1.101 102 N CA 0.898 53.952 53.050 0.007 0.000 0.764 102 N CB -1.221 37.232 38.487 -0.058 0.000 1.122 102 N HN 0.261 nan 8.380 nan 0.000 0.561 103 V N 1.599 121.568 119.914 0.093 0.000 2.277 103 V HA 0.257 4.378 4.120 0.002 0.000 0.269 103 V C 0.854 177.025 176.094 0.128 0.000 1.036 103 V CA -0.821 61.519 62.300 0.067 0.000 0.821 103 V CB 1.214 33.051 31.823 0.023 0.000 1.052 103 V HN 0.217 nan 8.190 nan 0.000 0.462 104 L N 4.167 125.498 121.223 0.180 0.000 2.706 104 L HA -0.043 4.298 4.340 0.002 0.000 0.282 104 L C 1.183 178.159 176.870 0.176 0.000 1.219 104 L CA 1.319 56.301 54.840 0.237 0.000 0.935 104 L CB -0.199 42.042 42.059 0.302 0.000 1.204 104 L HN 0.725 nan 8.230 nan 0.000 0.491 105 N N 0.789 119.586 118.700 0.161 0.000 2.511 105 N HA 0.114 4.855 4.740 0.002 0.000 0.190 105 N C -0.521 175.069 175.510 0.133 0.000 1.037 105 N CA 0.503 53.619 53.050 0.111 0.000 0.895 105 N CB 0.387 38.910 38.487 0.061 0.000 1.149 105 N HN 0.746 nan 8.380 nan 0.000 0.437 106 S N -0.744 115.045 115.700 0.148 0.000 2.579 106 S HA 0.448 4.919 4.470 0.002 0.000 0.272 106 S C -1.479 173.260 174.600 0.230 0.000 1.141 106 S CA -0.868 57.412 58.200 0.134 0.000 0.843 106 S CB 1.372 64.590 63.200 0.029 0.000 1.122 106 S HN 0.335 nan 8.310 nan 0.000 0.468 107 Y N 0.490 120.832 120.300 0.070 0.000 2.361 107 Y HA 0.725 5.276 4.550 0.002 0.000 0.328 107 Y C -1.376 174.571 175.900 0.079 0.000 1.044 107 Y CA -1.307 56.847 58.100 0.089 0.000 1.085 107 Y CB 1.025 39.548 38.460 0.106 0.000 1.194 107 Y HN 0.811 nan 8.280 nan 0.000 0.438 108 L N 5.934 127.237 121.223 0.132 0.000 2.295 108 L HA 0.737 5.078 4.340 0.002 0.000 0.285 108 L C -1.310 175.662 176.870 0.169 0.000 1.035 108 L CA -0.936 53.942 54.840 0.063 0.000 0.806 108 L CB 1.611 43.691 42.059 0.035 0.000 1.214 108 L HN 0.745 nan 8.230 nan 0.000 0.426 109 V N 3.873 123.859 119.914 0.120 0.000 2.448 109 V HA 0.506 4.627 4.120 0.002 0.000 0.295 109 V C -0.003 176.156 176.094 0.107 0.000 1.025 109 V CA -0.450 61.943 62.300 0.154 0.000 0.859 109 V CB 1.686 33.567 31.823 0.098 0.000 0.988 109 V HN 0.857 nan 8.190 nan 0.000 0.431 110 T N 3.099 117.726 114.554 0.123 0.000 2.971 110 T HA 0.542 4.893 4.350 0.002 0.000 0.304 110 T C -1.532 173.223 174.700 0.091 0.000 1.038 110 T CA -0.386 61.764 62.100 0.083 0.000 1.007 110 T CB 1.728 70.626 68.868 0.051 0.000 1.055 110 T HN 0.911 nan 8.240 nan 0.000 0.451 111 D N 2.121 122.566 120.400 0.074 0.000 2.490 111 D HA 0.672 5.313 4.640 0.002 0.000 0.232 111 D C -1.318 175.006 176.300 0.039 0.000 1.053 111 D CA -0.477 53.570 54.000 0.078 0.000 0.914 111 D CB 1.657 42.514 40.800 0.095 0.000 1.431 111 D HN 0.622 nan 8.370 nan 0.000 0.483 112 E N 1.021 121.239 120.200 0.030 0.000 2.321 112 E HA 0.509 4.860 4.350 0.002 0.000 0.278 112 E C -0.970 175.606 176.600 -0.041 0.000 0.902 112 E CA -0.563 55.807 56.400 -0.050 0.000 0.758 112 E CB 1.671 31.280 29.700 -0.151 0.000 1.213 112 E HN 0.319 nan 8.360 nan 0.000 0.426 113 I N 2.108 122.646 120.570 -0.054 0.000 2.437 113 I HA 0.420 4.591 4.170 0.002 0.000 0.298 113 I C -0.747 175.320 176.117 -0.083 0.000 0.984 113 I CA -0.922 60.406 61.300 0.046 0.000 1.214 113 I CB 0.819 38.906 38.000 0.145 0.000 1.365 113 I HN 0.441 nan 8.210 nan 0.000 0.469 114 F N 4.551 124.571 119.950 0.117 0.000 2.436 114 F HA 0.376 4.904 4.527 0.002 0.000 0.340 114 F C 0.991 176.944 175.800 0.255 0.000 1.113 114 F CA -0.418 57.626 58.000 0.072 0.000 1.022 114 F CB 0.980 39.993 39.000 0.023 0.000 1.128 114 F HN 0.393 nan 8.300 nan 0.000 0.466 115 F N 0.271 120.353 119.950 0.220 0.000 2.257 115 F HA -0.342 4.187 4.527 0.003 0.000 0.302 115 F C 2.220 178.120 175.800 0.166 0.000 1.056 115 F CA 0.570 58.677 58.000 0.178 0.000 1.353 115 F CB -0.049 39.043 39.000 0.154 0.000 1.064 115 F HN 0.598 nan 8.300 nan 0.000 0.520 116 D N 0.666 121.289 120.400 0.372 0.000 2.190 116 D HA -0.147 4.494 4.640 0.002 0.000 0.200 116 D C 1.746 178.158 176.300 0.187 0.000 0.992 116 D CA 1.530 55.667 54.000 0.228 0.000 0.854 116 D CB -0.161 40.741 40.800 0.170 0.000 0.936 116 D HN 0.322 nan 8.370 nan 0.000 0.462 117 G N 0.058 108.987 108.800 0.216 0.000 4.424 117 G HA2 0.251 4.212 3.960 0.002 0.000 0.287 117 G HA3 0.251 4.212 3.960 0.002 0.000 0.287 117 G C -0.294 174.699 174.900 0.156 0.000 1.023 117 G CA -0.398 44.795 45.100 0.155 0.000 0.790 117 G HN 0.154 nan 8.290 nan 0.000 0.468 118 L N 2.828 124.176 121.223 0.208 0.000 2.380 118 L HA 0.741 5.082 4.340 0.002 0.000 0.273 118 L C 0.223 177.168 176.870 0.125 0.000 1.138 118 L CA 0.030 54.987 54.840 0.196 0.000 0.832 118 L CB 1.217 43.439 42.059 0.272 0.000 1.124 118 L HN 0.211 nan 8.230 nan 0.000 0.454 119 S N 2.955 118.633 115.700 -0.036 0.000 2.656 119 S HA 0.386 4.857 4.470 0.002 0.000 0.273 119 S C 0.357 174.446 174.600 -0.851 0.000 1.168 119 S CA -0.545 57.477 58.200 -0.297 0.000 0.817 119 S CB 1.202 64.287 63.200 -0.191 0.000 1.146 119 S HN 0.690 nan 8.310 nan 0.000 0.475 120 K N 0.351 119.921 120.400 -1.383 0.000 2.031 120 K HA -0.101 4.220 4.320 0.002 0.000 0.205 120 K C 1.526 177.715 176.600 -0.685 0.000 1.049 120 K CA 1.834 57.217 56.287 -1.507 0.000 0.939 120 K CB -0.629 30.889 32.500 -1.636 0.000 0.717 120 K HN 0.716 nan 8.250 nan 0.000 0.438 121 D N 0.245 120.358 120.400 -0.478 0.000 2.133 121 D HA -0.224 4.417 4.640 0.002 0.000 0.195 121 D C 2.044 178.218 176.300 -0.210 0.000 0.997 121 D CA 1.496 55.328 54.000 -0.279 0.000 0.840 121 D CB 0.095 40.778 40.800 -0.194 0.000 0.947 121 D HN 0.161 nan 8.370 nan 0.000 0.452 122 R N -0.571 119.810 120.500 -0.199 0.000 2.075 122 R HA -0.004 4.337 4.340 0.002 0.000 0.226 122 R C 2.263 178.513 176.300 -0.083 0.000 1.114 122 R CA 0.866 56.905 56.100 -0.101 0.000 0.972 122 R CB -0.622 29.649 30.300 -0.048 0.000 0.869 122 R HN 0.271 nan 8.270 nan 0.000 0.437 123 L N 0.666 121.807 121.223 -0.136 0.000 2.012 123 L HA -0.150 4.191 4.340 0.002 0.000 0.210 123 L C 1.805 178.639 176.870 -0.060 0.000 1.073 123 L CA 1.767 56.576 54.840 -0.051 0.000 0.748 123 L CB -0.404 41.638 42.059 -0.030 0.000 0.891 123 L HN 0.248 nan 8.230 nan 0.000 0.431 124 I N -0.732 119.738 120.570 -0.167 0.000 2.202 124 I HA -0.202 3.969 4.170 0.002 0.000 0.242 124 I C 2.520 178.593 176.117 -0.074 0.000 1.091 124 I CA 1.415 62.608 61.300 -0.178 0.000 1.368 124 I CB -1.750 36.062 38.000 -0.314 0.000 1.058 124 I HN 0.257 nan 8.210 nan 0.000 0.410 125 S N 0.498 116.160 115.700 -0.063 0.000 2.382 125 S HA -0.166 4.305 4.470 0.002 0.000 0.228 125 S C 2.207 176.833 174.600 0.044 0.000 1.027 125 S CA 1.661 59.857 58.200 -0.006 0.000 0.991 125 S CB -0.279 62.914 63.200 -0.011 0.000 0.823 125 S HN 0.484 nan 8.310 nan 0.000 0.469 126 S N 0.923 116.649 115.700 0.043 0.000 2.406 126 S HA 0.062 4.533 4.470 0.002 0.000 0.228 126 S C 1.727 176.390 174.600 0.105 0.000 1.020 126 S CA 0.559 58.806 58.200 0.078 0.000 0.965 126 S CB -0.342 62.903 63.200 0.073 0.000 0.798 126 S HN 0.460 nan 8.310 nan 0.000 0.488 127 I N 1.054 121.687 120.570 0.104 0.000 2.163 127 I HA -0.138 4.033 4.170 0.002 0.000 0.240 127 I C 2.507 178.738 176.117 0.190 0.000 1.081 127 I CA 1.180 62.569 61.300 0.149 0.000 1.353 127 I CB -0.272 37.838 38.000 0.182 0.000 1.054 127 I HN 0.230 nan 8.210 nan 0.000 0.407 128 K N 0.464 120.949 120.400 0.141 0.000 2.209 128 K HA -0.212 4.109 4.320 0.002 0.000 0.204 128 K C 1.805 178.572 176.600 0.278 0.000 1.048 128 K CA 1.577 58.021 56.287 0.261 0.000 0.940 128 K CB -0.291 32.299 32.500 0.150 0.000 0.729 128 K HN 0.230 nan 8.250 nan 0.000 0.451 129 N N 0.577 119.391 118.700 0.189 0.000 2.250 129 N HA -0.101 4.640 4.740 0.002 0.000 0.181 129 N C 1.476 177.053 175.510 0.111 0.000 1.017 129 N CA 0.634 53.788 53.050 0.174 0.000 0.866 129 N CB 0.141 38.729 38.487 0.169 0.000 0.985 129 N HN -0.133 nan 8.380 nan 0.000 0.429 130 V N 0.336 120.325 119.914 0.126 0.000 2.515 130 V HA -0.140 3.981 4.120 0.002 0.000 0.250 130 V C 1.912 178.037 176.094 0.052 0.000 1.058 130 V CA 1.339 63.688 62.300 0.082 0.000 1.064 130 V CB -0.828 31.070 31.823 0.125 0.000 0.675 130 V HN 0.310 nan 8.190 nan 0.000 0.461 131 F N 1.610 121.538 119.950 -0.036 0.000 2.084 131 F HA -0.102 4.427 4.527 0.003 0.000 0.296 131 F C 2.571 178.218 175.800 -0.255 0.000 1.111 131 F CA 1.572 59.488 58.000 -0.141 0.000 1.224 131 F CB -0.436 38.527 39.000 -0.063 0.000 0.991 131 F HN -0.013 nan 8.300 nan 0.000 0.471 132 R N 0.333 120.620 120.500 -0.354 0.000 2.105 132 R HA -0.159 4.182 4.340 0.002 0.000 0.239 132 R C 2.387 178.166 176.300 -0.868 0.000 1.135 132 R CA 1.339 57.124 56.100 -0.525 0.000 0.967 132 R CB -1.065 29.203 30.300 -0.054 0.000 0.861 132 R HN 0.398 nan 8.270 nan 0.000 0.442 133 A N 2.170 124.339 122.820 -1.084 0.000 1.933 133 A HA -0.222 4.099 4.320 0.002 0.000 0.218 133 A C 2.088 179.212 177.584 -0.765 0.000 1.175 133 A CA 1.853 52.946 52.037 -1.574 0.000 0.628 133 A CB -0.237 18.137 19.000 -1.044 0.000 0.814 133 A HN 0.308 nan 8.150 nan 0.000 0.444 134 K N -0.667 119.460 120.400 -0.456 0.000 2.361 134 K HA 0.140 4.461 4.320 0.002 0.000 0.196 134 K C 1.464 177.897 176.600 -0.280 0.000 1.039 134 K CA 1.025 57.242 56.287 -0.117 0.000 1.001 134 K CB -0.330 32.177 32.500 0.010 0.000 0.795 134 K HN 0.262 nan 8.250 nan 0.000 0.495 135 L N 0.933 121.734 121.223 -0.703 0.000 2.131 135 L HA 0.082 4.423 4.340 0.002 0.000 0.206 135 L C 2.199 178.551 176.870 -0.863 0.000 1.087 135 L CA 1.645 55.901 54.840 -0.973 0.000 0.767 135 L CB -0.524 40.591 42.059 -1.573 0.000 0.917 135 L HN 0.354 nan 8.230 nan 0.000 0.441 136 Q N -0.731 118.696 119.800 -0.623 0.000 2.230 136 Q HA -0.030 4.311 4.340 0.002 0.000 0.202 136 Q C 0.739 176.668 176.000 -0.118 0.000 0.963 136 Q CA 0.438 56.096 55.803 -0.243 0.000 0.866 136 Q CB 0.179 28.905 28.738 -0.020 0.000 0.931 136 Q HN 0.372 nan 8.270 nan 0.000 0.452 142 Q N 1.721 121.504 119.800 -0.029 0.000 2.224 142 Q HA -0.179 4.162 4.340 0.002 0.000 0.203 142 Q C 1.793 177.790 176.000 -0.005 0.000 0.970 142 Q CA 1.632 57.451 55.803 0.027 0.000 0.865 142 Q CB 0.116 28.966 28.738 0.187 0.000 0.922 142 Q HN 0.464 nan 8.270 nan 0.000 0.445 143 E N 1.252 121.434 120.200 -0.031 0.000 2.107 143 E HA -0.172 4.179 4.350 0.002 0.000 0.191 143 E C 1.939 178.451 176.600 -0.146 0.000 0.982 143 E CA 0.649 57.005 56.400 -0.073 0.000 0.809 143 E CB 0.169 29.835 29.700 -0.056 0.000 0.756 143 E HN 0.181 nan 8.360 nan 0.000 0.459 144 R N -1.114 119.218 120.500 -0.280 0.000 2.140 144 R HA 0.035 4.376 4.340 0.002 0.000 0.213 144 R C 1.066 176.985 176.300 -0.634 0.000 1.059 144 R CA 0.667 56.438 56.100 -0.550 0.000 1.000 144 R CB 0.150 29.919 30.300 -0.885 0.000 0.910 144 R HN 0.097 nan 8.270 nan 0.000 0.455 145 F N 0.190 120.073 119.950 -0.112 0.000 2.698 145 F HA 0.405 4.933 4.527 0.002 0.000 0.304 145 F C 0.699 176.507 175.800 0.014 0.000 1.108 145 F CA -0.006 57.947 58.000 -0.079 0.000 1.263 145 F CB 1.456 40.369 39.000 -0.145 0.000 1.013 145 F HN 0.233 nan 8.300 nan 0.000 0.532 146 G N 0.000 108.880 108.800 0.133 0.000 5.446 146 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 146 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 146 G CA 0.000 45.191 45.100 0.151 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925