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 3i56_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.829 174.900 -0.119 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 2 I N -1.735 118.734 120.570 -0.169 0.000 3.078 2 I HA 0.864 5.034 4.170 0.000 0.000 0.318 2 I C 0.095 176.068 176.117 -0.240 0.000 1.016 2 I CA -0.622 60.537 61.300 -0.235 0.000 1.130 2 I CB 1.795 39.562 38.000 -0.389 0.000 1.397 2 I HN 0.389 nan 8.210 nan 0.000 0.570 3 S N 0.093 115.647 115.700 -0.244 0.000 2.632 3 S HA 0.500 4.970 4.470 0.000 0.000 0.289 3 S C -1.210 173.256 174.600 -0.223 0.000 1.115 3 S CA -0.469 57.608 58.200 -0.205 0.000 0.889 3 S CB 1.149 64.307 63.200 -0.070 0.000 1.116 3 S HN 0.467 nan 8.310 nan 0.000 0.486 4 Y N 2.208 122.484 120.300 -0.040 0.000 2.605 4 Y HA 0.031 4.582 4.550 0.000 0.000 0.336 4 Y C 1.987 177.867 175.900 -0.033 0.000 1.111 4 Y CA 0.018 58.107 58.100 -0.018 0.000 1.422 4 Y CB 0.222 38.681 38.460 -0.002 0.000 1.193 4 Y HN 0.795 nan 8.280 nan 0.000 0.526 5 S N 0.664 116.425 115.700 0.102 0.000 2.489 5 S HA 0.053 4.523 4.470 0.000 0.000 0.228 5 S C 0.387 174.967 174.600 -0.033 0.000 0.995 5 S CA 0.038 58.259 58.200 0.035 0.000 0.934 5 S CB -0.131 63.116 63.200 0.078 0.000 0.771 5 S HN 0.275 nan 8.310 nan 0.000 0.522 6 V N 2.002 121.874 119.914 -0.070 0.000 2.581 6 V HA 0.387 4.507 4.120 0.000 0.000 0.303 6 V C -0.189 175.872 176.094 -0.055 0.000 1.041 6 V CA -1.051 61.164 62.300 -0.140 0.000 0.907 6 V CB 1.791 33.403 31.823 -0.351 0.000 0.994 6 V HN 0.316 nan 8.190 nan 0.000 0.442 7 E N 2.188 122.354 120.200 -0.056 0.000 2.366 7 E HA 0.611 4.961 4.350 0.000 0.000 0.266 7 E C -0.238 176.323 176.600 -0.065 0.000 1.051 7 E CA -0.163 56.209 56.400 -0.047 0.000 0.884 7 E CB 1.304 30.983 29.700 -0.035 0.000 1.006 7 E HN 0.858 nan 8.360 nan 0.000 0.417 8 A N 2.573 125.346 122.820 -0.077 0.000 2.422 8 A HA 0.296 4.616 4.320 0.000 0.000 0.302 8 A C -1.391 176.156 177.584 -0.062 0.000 1.041 8 A CA -0.829 51.157 52.037 -0.085 0.000 0.708 8 A CB 1.485 20.401 19.000 -0.141 0.000 1.257 8 A HN 0.647 nan 8.150 nan 0.000 0.414 9 D N 3.543 123.918 120.400 -0.042 0.000 2.380 9 D HA 0.393 5.033 4.640 0.000 0.000 0.230 9 D C -1.014 175.287 176.300 0.002 0.000 1.154 9 D CA -1.706 52.284 54.000 -0.016 0.000 0.859 9 D CB 1.173 41.970 40.800 -0.005 0.000 1.045 9 D HN 0.209 nan 8.370 nan 0.000 0.495 10 P HA -0.187 nan 4.420 nan 0.000 0.218 10 P C 0.310 177.697 177.300 0.145 0.000 1.146 10 P CA 1.071 64.204 63.100 0.054 0.000 0.820 10 P CB 0.371 32.091 31.700 0.033 0.000 0.778 11 D N -0.500 119.975 120.400 0.123 0.000 2.312 11 D HA -0.040 4.600 4.640 0.000 0.000 0.211 11 D C 1.351 177.841 176.300 0.317 0.000 0.964 11 D CA 1.657 55.760 54.000 0.171 0.000 0.877 11 D CB 0.037 40.887 40.800 0.084 0.000 0.924 11 D HN 0.384 nan 8.370 nan 0.000 0.515 12 T N -2.964 111.711 114.554 0.201 0.000 3.209 12 T HA 0.172 4.522 4.350 0.000 0.000 0.295 12 T C 0.347 174.934 174.700 -0.189 0.000 0.977 12 T CA -0.369 61.778 62.100 0.079 0.000 0.922 12 T CB 0.835 69.721 68.868 0.030 0.000 1.152 12 T HN -0.253 nan 8.240 nan 0.000 0.527 13 T N 2.020 116.483 114.554 -0.152 0.000 2.893 13 T HA 0.779 5.129 4.350 0.000 0.000 0.293 13 T C -1.089 173.492 174.700 -0.198 0.000 1.027 13 T CA -0.626 61.338 62.100 -0.226 0.000 0.988 13 T CB 1.821 70.618 68.868 -0.120 0.000 1.043 13 T HN 0.442 nan 8.240 nan 0.000 0.461 14 A N 2.926 125.610 122.820 -0.227 0.000 2.343 14 A HA 0.781 5.101 4.320 0.000 0.000 0.316 14 A C -0.443 177.099 177.584 -0.070 0.000 1.104 14 A CA -0.792 51.184 52.037 -0.100 0.000 0.768 14 A CB 0.907 19.843 19.000 -0.107 0.000 1.213 14 A HN 0.737 nan 8.150 nan 0.000 0.456 15 K N 0.473 120.845 120.400 -0.047 0.000 2.221 15 K HA 0.854 5.174 4.320 0.000 0.000 0.243 15 K C -0.558 176.096 176.600 0.091 0.000 0.968 15 K CA -0.474 55.789 56.287 -0.039 0.000 0.846 15 K CB 2.381 34.728 32.500 -0.255 0.000 1.141 15 K HN 0.989 nan 8.250 nan 0.000 0.434 16 A N 1.899 124.843 122.820 0.206 0.000 2.594 16 A HA 0.660 4.980 4.320 0.000 0.000 0.296 16 A C -1.524 176.156 177.584 0.160 0.000 1.061 16 A CA -0.713 51.422 52.037 0.163 0.000 0.689 16 A CB 1.363 20.413 19.000 0.083 0.000 1.280 16 A HN 0.614 nan 8.150 nan 0.000 0.406 17 M N 1.452 121.088 119.600 0.060 0.000 2.575 17 M HA 0.554 5.034 4.480 0.000 0.000 0.284 17 M C -1.708 174.552 176.300 -0.067 0.000 1.253 17 M CA -0.445 54.830 55.300 -0.042 0.000 0.861 17 M CB 2.403 34.932 32.600 -0.119 0.000 1.733 17 M HN 0.639 nan 8.290 nan 0.000 0.462 18 L N 2.164 123.324 121.223 -0.106 0.000 2.362 18 L HA 0.651 4.991 4.340 0.000 0.000 0.271 18 L C -0.719 176.095 176.870 -0.093 0.000 1.002 18 L CA -1.000 53.777 54.840 -0.105 0.000 0.818 18 L CB 1.801 43.767 42.059 -0.155 0.000 1.298 18 L HN 0.586 nan 8.230 nan 0.000 0.420 19 R N 1.937 122.393 120.500 -0.072 0.000 2.670 19 R HA 0.284 4.624 4.340 0.000 0.000 0.289 19 R C -0.173 176.095 176.300 -0.053 0.000 0.965 19 R CA -0.775 55.286 56.100 -0.066 0.000 0.899 19 R CB 1.549 31.814 30.300 -0.059 0.000 1.173 19 R HN 0.628 nan 8.270 nan 0.000 0.456 20 E N 1.172 121.340 120.200 -0.053 0.000 2.405 20 E HA -0.259 4.091 4.350 0.000 0.000 0.240 20 E C -0.372 176.208 176.600 -0.035 0.000 1.269 20 E CA 0.790 57.163 56.400 -0.046 0.000 0.716 20 E CB -0.478 29.198 29.700 -0.041 0.000 1.228 20 E HN 0.163 nan 8.360 nan 0.000 0.393 21 R N 1.116 121.596 120.500 -0.032 0.000 2.421 21 R HA 0.046 4.386 4.340 0.000 0.000 0.305 21 R C 0.421 176.717 176.300 -0.007 0.000 1.039 21 R CA 0.394 56.483 56.100 -0.018 0.000 1.003 21 R CB 0.269 30.557 30.300 -0.020 0.000 0.959 21 R HN 0.318 nan 8.270 nan 0.000 0.427 22 Q N 4.581 124.380 119.800 -0.003 0.000 2.534 22 Q HA 0.211 4.551 4.340 0.000 0.000 0.223 22 Q C 0.141 176.147 176.000 0.011 0.000 1.239 22 Q CA 0.190 55.991 55.803 -0.003 0.000 0.936 22 Q CB 0.296 29.032 28.738 -0.003 0.000 1.457 22 Q HN 0.478 nan 8.270 nan 0.000 0.547 23 M N -1.905 117.705 119.600 0.016 0.000 2.721 23 M HA 0.456 4.936 4.480 0.000 0.000 0.271 23 M C -0.653 175.653 176.300 0.010 0.000 1.259 23 M CA -1.096 54.223 55.300 0.032 0.000 0.835 23 M CB 1.741 34.389 32.600 0.081 0.000 1.689 23 M HN 0.046 nan 8.290 nan 0.000 0.470 24 S N 0.665 116.339 115.700 -0.044 0.000 2.481 24 S HA 0.154 4.624 4.470 0.000 0.000 0.282 24 S C 0.330 174.910 174.600 -0.035 0.000 1.243 24 S CA -0.417 57.681 58.200 -0.171 0.000 1.078 24 S CB -0.068 62.756 63.200 -0.626 0.000 0.916 24 S HN 0.657 nan 8.310 nan 0.000 0.495 25 F N 5.779 125.628 119.950 -0.169 0.000 2.234 25 F HA 0.086 4.613 4.527 0.000 0.000 0.299 25 F C 1.830 177.528 175.800 -0.170 0.000 1.087 25 F CA 1.449 59.374 58.000 -0.125 0.000 1.340 25 F CB -0.272 38.650 39.000 -0.130 0.000 1.031 25 F HN 0.667 nan 8.300 nan 0.000 0.500 26 K N -0.755 119.392 120.400 -0.421 0.000 2.097 26 K HA -0.162 4.159 4.320 0.000 0.000 0.205 26 K C 1.952 178.316 176.600 -0.393 0.000 1.050 26 K CA 1.768 57.675 56.287 -0.632 0.000 0.938 26 K CB -0.484 31.601 32.500 -0.693 0.000 0.718 26 K HN 0.500 nan 8.250 nan 0.000 0.442 27 H N -0.421 118.453 119.070 -0.327 0.000 2.395 27 H HA 0.018 4.574 4.556 0.000 0.000 0.299 27 H C 2.192 177.399 175.328 -0.202 0.000 1.070 27 H CA 0.644 56.539 56.048 -0.254 0.000 1.356 27 H CB 0.339 30.091 29.762 -0.017 0.000 1.401 27 H HN 0.094 nan 8.280 nan 0.000 0.524 28 S N 0.788 116.500 115.700 0.020 0.000 2.382 28 S HA -0.114 4.356 4.470 0.000 0.000 0.228 28 S C 1.868 176.425 174.600 -0.071 0.000 1.027 28 S CA 0.989 59.257 58.200 0.113 0.000 0.991 28 S CB -0.022 63.359 63.200 0.302 0.000 0.823 28 S HN 0.382 nan 8.310 nan 0.000 0.469 29 K N 1.347 121.587 120.400 -0.267 0.000 2.097 29 K HA 0.019 4.339 4.320 0.000 0.000 0.206 29 K C 2.404 178.850 176.600 -0.256 0.000 1.049 29 K CA 1.155 57.262 56.287 -0.301 0.000 0.933 29 K CB -0.295 31.945 32.500 -0.434 0.000 0.717 29 K HN 0.348 nan 8.250 nan 0.000 0.442 30 A N 1.315 123.962 122.820 -0.289 0.000 1.930 30 A HA -0.100 4.220 4.320 0.000 0.000 0.217 30 A C 2.082 179.543 177.584 -0.205 0.000 1.175 30 A CA 1.095 52.976 52.037 -0.260 0.000 0.627 30 A CB -0.424 18.364 19.000 -0.352 0.000 0.815 30 A HN 0.140 nan 8.150 nan 0.000 0.443 31 I N -0.309 120.097 120.570 -0.273 0.000 2.202 31 I HA -0.223 3.947 4.170 0.000 0.000 0.242 31 I C 3.001 178.871 176.117 -0.411 0.000 1.091 31 I CA 0.959 62.024 61.300 -0.392 0.000 1.368 31 I CB -0.399 37.132 38.000 -0.782 0.000 1.058 31 I HN 0.330 nan 8.210 nan 0.000 0.410 32 A N 0.867 123.466 122.820 -0.369 0.000 1.892 32 A HA -0.291 4.029 4.320 0.000 0.000 0.218 32 A C 2.459 179.959 177.584 -0.139 0.000 1.188 32 A CA 2.093 54.050 52.037 -0.135 0.000 0.631 32 A CB -0.786 18.221 19.000 0.013 0.000 0.822 32 A HN 0.353 nan 8.150 nan 0.000 0.447 33 R N -0.647 119.756 120.500 -0.162 0.000 2.091 33 R HA -0.214 4.126 4.340 0.000 0.000 0.238 33 R C 2.153 178.356 176.300 -0.162 0.000 1.136 33 R CA 2.004 58.012 56.100 -0.154 0.000 0.959 33 R CB -0.207 29.987 30.300 -0.176 0.000 0.856 33 R HN 0.572 nan 8.270 nan 0.000 0.437 34 E N 0.704 120.791 120.200 -0.188 0.000 2.158 34 E HA -0.107 4.243 4.350 0.000 0.000 0.191 34 E C 1.753 178.170 176.600 -0.305 0.000 0.982 34 E CA 1.208 57.468 56.400 -0.234 0.000 0.823 34 E CB -0.100 29.474 29.700 -0.211 0.000 0.766 34 E HN 0.634 nan 8.360 nan 0.000 0.468 35 I N -2.234 118.186 120.570 -0.250 0.000 3.684 35 I HA 0.168 4.338 4.170 0.000 0.000 0.304 35 I C 0.787 176.833 176.117 -0.119 0.000 1.278 35 I CA -0.182 60.994 61.300 -0.207 0.000 1.272 35 I CB 0.003 37.932 38.000 -0.117 0.000 1.029 35 I HN -0.192 nan 8.210 nan 0.000 0.458 36 K N 2.273 122.609 120.400 -0.107 0.000 2.368 36 K HA 0.294 4.614 4.320 0.000 0.000 0.282 36 K C 1.110 177.672 176.600 -0.064 0.000 1.035 36 K CA 0.984 57.232 56.287 -0.065 0.000 0.973 36 K CB 0.576 33.040 32.500 -0.060 0.000 0.957 36 K HN 0.500 nan 8.250 nan 0.000 0.474 37 G N 3.315 112.092 108.800 -0.039 0.000 2.268 37 G HA2 -0.251 3.709 3.960 0.000 0.000 0.240 37 G HA3 -0.251 3.709 3.960 0.000 0.000 0.240 37 G C -0.041 174.833 174.900 -0.042 0.000 1.010 37 G CA -0.049 45.029 45.100 -0.037 0.000 0.618 37 G HN 0.588 nan 8.290 nan 0.000 0.516 38 K N 0.788 121.154 120.400 -0.057 0.000 2.168 38 K HA 0.483 4.803 4.320 0.000 0.000 0.258 38 K C 0.247 176.831 176.600 -0.026 0.000 1.010 38 K CA 0.058 56.313 56.287 -0.054 0.000 0.929 38 K CB 0.646 33.094 32.500 -0.087 0.000 0.998 38 K HN 0.073 nan 8.250 nan 0.000 0.479 39 T N 0.907 115.452 114.554 -0.014 0.000 2.897 39 T HA 0.145 4.495 4.350 0.000 0.000 0.294 39 T C 1.341 176.049 174.700 0.012 0.000 1.004 39 T CA -0.008 62.091 62.100 -0.002 0.000 1.106 39 T CB 1.197 70.067 68.868 0.003 0.000 0.949 39 T HN 0.648 nan 8.240 nan 0.000 0.520 40 A N 3.599 126.429 122.820 0.016 0.000 1.971 40 A HA -0.088 4.232 4.320 0.000 0.000 0.222 40 A C 2.340 179.952 177.584 0.046 0.000 1.182 40 A CA 2.392 54.449 52.037 0.033 0.000 0.649 40 A CB -1.177 17.840 19.000 0.029 0.000 0.818 40 A HN 0.927 nan 8.150 nan 0.000 0.458 41 G N -1.210 107.614 108.800 0.039 0.000 2.430 41 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 41 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 41 G C 1.415 176.347 174.900 0.054 0.000 1.146 41 G CA 0.819 45.947 45.100 0.046 0.000 0.793 41 G HN 0.649 nan 8.290 nan 0.000 0.537 42 E N 0.438 120.665 120.200 0.046 0.000 2.106 42 E HA 0.022 4.372 4.350 0.000 0.000 0.192 42 E C 2.865 179.518 176.600 0.088 0.000 0.984 42 E CA 0.687 57.119 56.400 0.053 0.000 0.806 42 E CB -0.095 29.618 29.700 0.021 0.000 0.750 42 E HN 0.395 nan 8.360 nan 0.000 0.458 43 A N 0.729 123.593 122.820 0.073 0.000 1.930 43 A HA -0.128 4.192 4.320 0.000 0.000 0.217 43 A C 2.436 180.117 177.584 0.162 0.000 1.175 43 A CA 1.034 53.135 52.037 0.107 0.000 0.627 43 A CB -0.472 18.574 19.000 0.076 0.000 0.815 43 A HN 0.109 nan 8.150 nan 0.000 0.443 44 V N 0.501 120.486 119.914 0.118 0.000 2.307 44 V HA -0.205 3.915 4.120 0.000 0.000 0.245 44 V C 2.124 178.277 176.094 0.098 0.000 1.045 44 V CA 2.164 64.527 62.300 0.105 0.000 1.024 44 V CB -0.782 31.088 31.823 0.078 0.000 0.651 44 V HN 0.466 nan 8.190 nan 0.000 0.449 45 D N -1.098 119.361 120.400 0.097 0.000 2.178 45 D HA -0.189 4.451 4.640 0.000 0.000 0.201 45 D C 1.860 178.219 176.300 0.099 0.000 0.980 45 D CA 1.460 55.510 54.000 0.083 0.000 0.842 45 D CB -0.177 40.670 40.800 0.078 0.000 0.948 45 D HN 0.584 nan 8.370 nan 0.000 0.472 46 Y N 1.400 121.710 120.300 0.017 0.000 2.092 46 Y HA -0.113 4.437 4.550 0.000 0.000 0.282 46 Y C 2.242 178.153 175.900 0.018 0.000 1.126 46 Y CA 1.326 59.434 58.100 0.013 0.000 1.111 46 Y CB -0.590 37.870 38.460 0.001 0.000 0.987 46 Y HN -0.143 nan 8.280 nan 0.000 0.489 47 L N 0.310 121.561 121.223 0.047 0.000 2.189 47 L HA -0.236 4.104 4.340 0.000 0.000 0.214 47 L C 2.201 179.037 176.870 -0.057 0.000 1.097 47 L CA 1.708 56.526 54.840 -0.035 0.000 0.764 47 L CB -0.530 41.592 42.059 0.106 0.000 0.900 47 L HN 0.384 nan 8.230 nan 0.000 0.436 48 E N -0.129 120.055 120.200 -0.026 0.000 2.158 48 E HA -0.101 4.249 4.350 0.000 0.000 0.191 48 E C 2.266 178.834 176.600 -0.053 0.000 0.982 48 E CA 0.843 57.231 56.400 -0.020 0.000 0.823 48 E CB -0.032 29.672 29.700 0.006 0.000 0.766 48 E HN 0.496 nan 8.360 nan 0.000 0.468 49 A N 0.685 123.449 122.820 -0.093 0.000 2.067 49 A HA -0.039 4.281 4.320 0.000 0.000 0.217 49 A C 2.312 179.820 177.584 -0.127 0.000 1.156 49 A CA 0.504 52.480 52.037 -0.102 0.000 0.683 49 A CB -0.078 18.862 19.000 -0.101 0.000 0.808 49 A HN 0.075 nan 8.150 nan 0.000 0.455 50 V N 0.062 119.862 119.914 -0.190 0.000 2.379 50 V HA -0.191 3.929 4.120 0.000 0.000 0.245 50 V C 2.312 178.387 176.094 -0.031 0.000 1.044 50 V CA 1.731 63.957 62.300 -0.124 0.000 1.036 50 V CB -0.619 31.058 31.823 -0.245 0.000 0.664 50 V HN 0.565 nan 8.190 nan 0.000 0.453 51 I N 0.003 120.545 120.570 -0.047 0.000 2.361 51 I HA -0.206 3.964 4.170 0.000 0.000 0.251 51 I C 2.476 178.561 176.117 -0.053 0.000 1.133 51 I CA 1.342 62.627 61.300 -0.025 0.000 1.413 51 I CB -0.154 37.841 38.000 -0.008 0.000 1.073 51 I HN 0.293 nan 8.210 nan 0.000 0.424 52 E N 0.542 120.698 120.200 -0.073 0.000 2.299 52 E HA 0.032 4.382 4.350 0.000 0.000 0.193 52 E C 1.408 177.906 176.600 -0.171 0.000 0.998 52 E CA 0.860 57.203 56.400 -0.096 0.000 0.851 52 E CB 0.144 29.799 29.700 -0.075 0.000 0.795 52 E HN 0.403 nan 8.360 nan 0.000 0.492 53 G N 0.470 109.142 108.800 -0.213 0.000 2.130 53 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 53 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 53 G C 0.458 175.149 174.900 -0.348 0.000 0.999 53 G CA 0.399 45.191 45.100 -0.513 0.000 0.686 53 G HN 0.270 nan 8.290 nan 0.000 0.515 54 D N -0.659 119.673 120.400 -0.113 0.000 2.355 54 D HA 0.147 4.787 4.640 0.000 0.000 0.206 54 D C 0.984 177.313 176.300 0.048 0.000 1.010 54 D CA 0.907 54.885 54.000 -0.036 0.000 0.875 54 D CB 0.550 41.324 40.800 -0.043 0.000 0.966 54 D HN 0.476 nan 8.370 nan 0.000 0.512 55 Q N 0.783 120.623 119.800 0.066 0.000 2.292 55 Q HA 0.306 4.646 4.340 0.000 0.000 0.270 55 Q C -2.764 173.252 176.000 0.026 0.000 1.024 55 Q CA -1.898 53.918 55.803 0.021 0.000 0.768 55 Q CB 3.190 31.832 28.738 -0.161 0.000 1.250 55 Q HN -0.121 nan 8.270 nan 0.000 0.447 56 P HA 0.181 nan 4.420 nan 0.000 0.288 56 P C -0.822 176.401 177.300 -0.128 0.000 1.267 56 P CA -0.406 62.497 63.100 -0.329 0.000 0.815 56 P CB 1.403 32.840 31.700 -0.437 0.000 0.989 57 V N 5.776 125.595 119.914 -0.158 0.000 2.385 57 V HA 0.180 4.300 4.120 0.000 0.000 0.269 57 V C -2.012 174.145 176.094 0.106 0.000 1.043 57 V CA -1.832 60.516 62.300 0.081 0.000 0.906 57 V CB 0.711 32.619 31.823 0.141 0.000 0.995 57 V HN 0.510 nan 8.190 nan 0.000 0.467 58 P HA 0.092 nan 4.420 nan 0.000 0.266 58 P C -0.541 176.927 177.300 0.280 0.000 1.215 58 P CA 0.374 63.571 63.100 0.161 0.000 0.763 58 P CB -0.014 31.719 31.700 0.055 0.000 0.806 59 F N 3.702 123.651 119.950 -0.002 0.000 2.384 59 F HA 0.201 4.729 4.527 0.000 0.000 0.359 59 F C 1.509 177.285 175.800 -0.041 0.000 1.143 59 F CA -0.399 57.594 58.000 -0.012 0.000 1.216 59 F CB 0.604 39.637 39.000 0.056 0.000 1.512 59 F HN 0.268 nan 8.300 nan 0.000 0.573 60 K N 1.184 121.413 120.400 -0.285 0.000 2.211 60 K HA -0.059 4.261 4.320 0.000 0.000 0.201 60 K C 1.642 177.965 176.600 -0.462 0.000 1.052 60 K CA 0.609 56.403 56.287 -0.822 0.000 0.973 60 K CB 0.296 32.160 32.500 -1.060 0.000 0.766 60 K HN 0.581 nan 8.250 nan 0.000 0.466 61 Q N -0.332 119.260 119.800 -0.346 0.000 2.499 61 Q HA 0.024 4.364 4.340 0.000 0.000 0.213 61 Q C 0.216 175.974 176.000 -0.402 0.000 0.929 61 Q CA 0.271 55.835 55.803 -0.398 0.000 0.904 61 Q CB 0.771 29.185 28.738 -0.539 0.000 1.052 61 Q HN 0.332 nan 8.270 nan 0.000 0.589 62 H N 1.723 120.714 119.070 -0.131 0.000 2.588 62 H HA 0.110 4.666 4.556 0.000 0.000 0.223 62 H C -0.155 175.222 175.328 0.082 0.000 1.804 62 H CA -0.001 56.005 56.048 -0.070 0.000 1.269 62 H CB -0.090 29.566 29.762 -0.177 0.000 1.670 62 H HN 0.401 nan 8.280 nan 0.000 0.539 63 N N -0.404 118.426 118.700 0.217 0.000 2.205 63 N HA -0.098 4.642 4.740 0.000 0.000 0.201 63 N C 0.262 175.914 175.510 0.237 0.000 1.128 63 N CA -0.274 52.966 53.050 0.317 0.000 0.867 63 N CB 0.056 38.771 38.487 0.381 0.000 0.996 63 N HN 0.083 nan 8.380 nan 0.000 0.503 64 S N -0.257 115.551 115.700 0.180 0.000 2.589 64 S HA 0.397 4.867 4.470 0.000 0.000 0.306 64 S C 1.378 176.049 174.600 0.119 0.000 1.221 64 S CA 0.148 58.427 58.200 0.132 0.000 1.159 64 S CB -0.403 62.859 63.200 0.104 0.000 0.990 64 S HN 0.743 nan 8.310 nan 0.000 0.514 65 G N 1.894 110.751 108.800 0.095 0.000 2.213 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 65 G C 0.093 175.029 174.900 0.061 0.000 0.991 65 G CA -0.216 44.923 45.100 0.065 0.000 0.629 65 G HN 1.181 nan 8.290 nan 0.000 0.517 66 V N 2.096 122.070 119.914 0.100 0.000 2.585 66 V HA 0.506 4.626 4.120 0.000 0.000 0.296 66 V C 1.548 177.675 176.094 0.055 0.000 1.035 66 V CA 0.318 62.662 62.300 0.072 0.000 1.084 66 V CB 0.981 32.867 31.823 0.105 0.000 0.953 66 V HN 0.792 nan 8.190 nan 0.000 0.483 67 G N 3.033 111.835 108.800 0.004 0.000 2.527 67 G HA2 0.231 4.191 3.960 0.000 0.000 0.248 67 G HA3 0.231 4.191 3.960 0.000 0.000 0.248 67 G C -0.248 174.698 174.900 0.076 0.000 1.231 67 G CA -0.423 44.669 45.100 -0.013 0.000 0.838 67 G HN 0.854 nan 8.290 nan 0.000 0.570 68 H N 1.123 120.152 119.070 -0.067 0.000 2.764 68 H HA 0.159 4.715 4.556 0.000 0.000 0.341 68 H C -0.041 175.246 175.328 -0.068 0.000 1.072 68 H CA -0.207 55.791 56.048 -0.084 0.000 1.444 68 H CB 0.982 30.687 29.762 -0.094 0.000 1.458 68 H HN 0.097 nan 8.280 nan 0.000 0.572 69 K N 1.978 122.396 120.400 0.029 0.000 2.274 69 K HA 0.084 4.404 4.320 0.000 0.000 0.262 69 K C 0.902 177.501 176.600 -0.001 0.000 0.961 69 K CA -0.384 55.902 56.287 -0.002 0.000 0.833 69 K CB 1.979 34.431 32.500 -0.081 0.000 1.102 69 K HN 0.711 nan 8.250 nan 0.000 0.436 70 S N 2.219 117.930 115.700 0.018 0.000 2.400 70 S HA -0.148 4.322 4.470 0.000 0.000 0.232 70 S C 1.182 175.790 174.600 0.013 0.000 1.025 70 S CA 0.974 59.181 58.200 0.013 0.000 0.993 70 S CB -0.069 63.143 63.200 0.020 0.000 0.808 70 S HN 0.538 nan 8.310 nan 0.000 0.478 71 K N 1.000 121.414 120.400 0.024 0.000 2.525 71 K HA 0.188 4.508 4.320 0.000 0.000 0.192 71 K C -0.148 176.471 176.600 0.032 0.000 1.029 71 K CA 0.070 56.377 56.287 0.032 0.000 1.029 71 K CB -0.069 32.461 32.500 0.051 0.000 0.814 71 K HN 0.287 nan 8.250 nan 0.000 0.503 72 V N 1.951 121.876 119.914 0.020 0.000 2.583 72 V HA 0.052 4.172 4.120 0.000 0.000 0.287 72 V C -0.220 175.897 176.094 0.039 0.000 1.051 72 V CA -0.485 61.839 62.300 0.040 0.000 1.010 72 V CB 1.271 33.124 31.823 0.052 0.000 0.988 72 V HN 0.066 nan 8.190 nan 0.000 0.478 73 D N 2.038 122.472 120.400 0.057 0.000 2.375 73 D HA 0.594 5.234 4.640 0.000 0.000 0.247 73 D C 0.757 177.102 176.300 0.075 0.000 1.061 73 D CA 0.854 54.882 54.000 0.046 0.000 0.834 73 D CB 1.563 42.383 40.800 0.033 0.000 1.247 73 D HN 0.772 nan 8.370 nan 0.000 0.489 74 G N 3.177 112.017 108.800 0.066 0.000 2.253 74 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 74 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 74 G C 0.099 175.121 174.900 0.203 0.000 0.998 74 G CA 0.346 45.507 45.100 0.102 0.000 0.621 74 G HN 0.481 nan 8.290 nan 0.000 0.524 75 W N 0.465 121.724 121.300 -0.068 0.000 3.055 75 W HA 0.478 5.138 4.660 0.000 0.000 0.340 75 W C 0.214 176.650 176.519 -0.139 0.000 1.180 75 W CA 0.408 57.699 57.345 -0.091 0.000 1.077 75 W CB 1.500 30.919 29.460 -0.068 0.000 1.479 75 W HN 0.112 nan 8.180 nan 0.000 0.593 76 D N 0.793 120.688 120.400 -0.842 0.000 3.084 76 D HA 0.189 4.829 4.640 0.000 0.000 0.294 76 D C 0.373 176.430 176.300 -0.405 0.000 1.165 76 D CA 0.166 53.716 54.000 -0.750 0.000 1.008 76 D CB -0.753 39.250 40.800 -1.329 0.000 1.266 76 D HN 0.234 nan 8.370 nan 0.000 0.449 77 A N -0.057 122.603 122.820 -0.267 0.000 2.363 77 A HA 0.655 4.975 4.320 0.000 0.000 0.270 77 A C 0.469 178.157 177.584 0.173 0.000 1.121 77 A CA 0.340 52.436 52.037 0.098 0.000 0.800 77 A CB 0.443 19.587 19.000 0.240 0.000 1.052 77 A HN 0.525 nan 8.150 nan 0.000 0.493 78 G N 1.087 109.836 108.800 -0.084 0.000 2.673 78 G HA2 0.587 4.547 3.960 0.000 0.000 0.292 78 G HA3 0.587 4.547 3.960 0.000 0.000 0.292 78 G C -0.951 173.498 174.900 -0.752 0.000 1.450 78 G CA -0.701 44.201 45.100 -0.330 0.000 0.837 78 G HN 0.819 nan 8.290 nan 0.000 0.505 79 R N -1.325 118.455 120.500 -1.200 0.000 2.987 79 R HA 0.574 4.914 4.340 0.000 0.000 0.248 79 R C -1.293 174.444 176.300 -0.940 0.000 1.264 79 R CA -0.900 54.524 56.100 -1.127 0.000 1.026 79 R CB 1.685 31.238 30.300 -1.244 0.000 1.286 79 R HN 0.512 nan 8.270 nan 0.000 0.483 80 Y N 1.004 121.119 120.300 -0.308 0.000 2.747 80 Y HA 0.282 4.832 4.550 0.000 0.000 0.362 80 Y C -1.917 173.895 175.900 -0.148 0.000 1.026 80 Y CA -1.976 56.011 58.100 -0.188 0.000 1.135 80 Y CB 0.738 39.111 38.460 -0.144 0.000 1.175 80 Y HN 0.178 nan 8.280 nan 0.000 0.643 81 P HA 0.056 nan 4.420 nan 0.000 0.271 81 P C 0.191 177.527 177.300 0.060 0.000 1.380 81 P CA 0.062 63.141 63.100 -0.035 0.000 0.992 81 P CB 0.960 32.560 31.700 -0.167 0.000 1.230 82 E N 3.352 123.598 120.200 0.076 0.000 2.072 82 E HA -0.199 4.151 4.350 0.000 0.000 0.190 82 E C 1.781 178.442 176.600 0.101 0.000 0.982 82 E CA 0.662 57.106 56.400 0.074 0.000 0.803 82 E CB -0.247 29.484 29.700 0.051 0.000 0.755 82 E HN 0.256 nan 8.360 nan 0.000 0.453 83 K N 0.940 121.414 120.400 0.124 0.000 1.991 83 K HA -0.158 4.162 4.320 0.000 0.000 0.212 83 K C 2.294 178.992 176.600 0.164 0.000 1.049 83 K CA 1.577 57.941 56.287 0.129 0.000 0.932 83 K CB -0.382 32.194 32.500 0.127 0.000 0.717 83 K HN 0.211 nan 8.250 nan 0.000 0.441 84 A N 0.305 123.255 122.820 0.217 0.000 1.972 84 A HA -0.117 4.203 4.320 0.000 0.000 0.219 84 A C 2.088 179.879 177.584 0.344 0.000 1.169 84 A CA 2.014 54.222 52.037 0.286 0.000 0.635 84 A CB -0.438 18.750 19.000 0.313 0.000 0.810 84 A HN 0.375 nan 8.150 nan 0.000 0.446 85 S N -0.565 115.262 115.700 0.212 0.000 2.436 85 S HA -0.052 4.418 4.470 0.000 0.000 0.228 85 S C 1.811 176.535 174.600 0.208 0.000 1.014 85 S CA 1.182 59.492 58.200 0.183 0.000 0.950 85 S CB -0.100 63.147 63.200 0.077 0.000 0.784 85 S HN 0.631 nan 8.310 nan 0.000 0.504 86 K N 1.312 121.809 120.400 0.161 0.000 2.217 86 K HA 0.116 4.436 4.320 0.000 0.000 0.202 86 K C 2.114 178.789 176.600 0.124 0.000 1.051 86 K CA 0.935 57.294 56.287 0.121 0.000 0.952 86 K CB -0.136 32.416 32.500 0.088 0.000 0.736 86 K HN 0.317 nan 8.250 nan 0.000 0.453 87 A N 0.036 122.949 122.820 0.155 0.000 2.021 87 A HA -0.001 4.319 4.320 0.000 0.000 0.216 87 A C 1.647 179.255 177.584 0.039 0.000 1.163 87 A CA 0.690 52.776 52.037 0.081 0.000 0.676 87 A CB -0.313 18.724 19.000 0.062 0.000 0.818 87 A HN 0.159 nan 8.150 nan 0.000 0.453 88 F N -0.110 119.871 119.950 0.052 0.000 2.456 88 F HA 0.091 4.618 4.527 0.000 0.000 0.298 88 F C 1.896 177.726 175.800 0.051 0.000 1.104 88 F CA 0.786 58.818 58.000 0.053 0.000 1.435 88 F CB -0.020 39.018 39.000 0.063 0.000 1.078 88 F HN 0.101 nan 8.300 nan 0.000 0.546 89 L N -0.634 120.714 121.223 0.209 0.000 2.240 89 L HA -0.142 4.198 4.340 0.000 0.000 0.211 89 L C 1.555 178.475 176.870 0.082 0.000 1.106 89 L CA 0.846 55.767 54.840 0.134 0.000 0.793 89 L CB -0.414 41.710 42.059 0.109 0.000 0.927 89 L HN 0.009 nan 8.230 nan 0.000 0.446 90 D N -0.254 120.181 120.400 0.058 0.000 2.234 90 D HA -0.114 4.526 4.640 0.000 0.000 0.205 90 D C 1.980 178.284 176.300 0.007 0.000 0.962 90 D CA 0.691 54.706 54.000 0.025 0.000 0.855 90 D CB 0.207 41.012 40.800 0.010 0.000 0.951 90 D HN 0.122 nan 8.370 nan 0.000 0.500 91 L N 0.207 121.422 121.223 -0.013 0.000 2.072 91 L HA 0.025 4.365 4.340 0.000 0.000 0.205 91 L C 1.921 178.803 176.870 0.021 0.000 1.079 91 L CA 1.296 56.114 54.840 -0.036 0.000 0.752 91 L CB -0.350 41.623 42.059 -0.143 0.000 0.906 91 L HN -0.037 nan 8.230 nan 0.000 0.436 92 L N -0.690 120.568 121.223 0.059 0.000 2.217 92 L HA -0.112 4.228 4.340 0.000 0.000 0.211 92 L C 2.462 179.366 176.870 0.058 0.000 1.107 92 L CA 1.059 55.943 54.840 0.073 0.000 0.783 92 L CB -0.398 41.724 42.059 0.104 0.000 0.919 92 L HN 0.415 nan 8.230 nan 0.000 0.442 93 E N 0.356 120.587 120.200 0.051 0.000 2.107 93 E HA -0.233 4.117 4.350 0.000 0.000 0.191 93 E C 1.844 178.467 176.600 0.038 0.000 0.982 93 E CA 1.131 57.557 56.400 0.044 0.000 0.809 93 E CB 0.167 29.890 29.700 0.038 0.000 0.756 93 E HN 0.402 nan 8.360 nan 0.000 0.459 94 N N 0.142 118.862 118.700 0.032 0.000 2.135 94 N HA -0.090 4.650 4.740 0.000 0.000 0.186 94 N C 1.663 177.199 175.510 0.042 0.000 1.027 94 N CA 1.635 54.703 53.050 0.030 0.000 0.849 94 N CB -0.176 38.323 38.487 0.021 0.000 1.002 94 N HN 0.200 nan 8.380 nan 0.000 0.425 95 A N -0.075 122.772 122.820 0.045 0.000 1.902 95 A HA -0.074 4.246 4.320 0.000 0.000 0.217 95 A C 2.272 179.888 177.584 0.053 0.000 1.181 95 A CA 1.544 53.610 52.037 0.049 0.000 0.623 95 A CB -0.845 18.183 19.000 0.045 0.000 0.818 95 A HN 0.198 nan 8.150 nan 0.000 0.443 96 V N -0.362 119.584 119.914 0.054 0.000 2.667 96 V HA -0.082 4.038 4.120 0.000 0.000 0.252 96 V C 2.639 178.779 176.094 0.078 0.000 1.065 96 V CA 1.570 63.907 62.300 0.062 0.000 1.083 96 V CB -0.942 30.914 31.823 0.055 0.000 0.692 96 V HN 0.618 nan 8.190 nan 0.000 0.468 97 G N 0.110 108.950 108.800 0.068 0.000 2.396 97 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 97 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 97 G C 1.346 176.304 174.900 0.096 0.000 1.166 97 G CA 0.778 45.919 45.100 0.069 0.000 0.793 97 G HN 0.587 nan 8.290 nan 0.000 0.533 98 N N 0.859 119.616 118.700 0.094 0.000 2.244 98 N HA -0.013 4.727 4.740 0.000 0.000 0.183 98 N C 2.484 178.112 175.510 0.197 0.000 1.016 98 N CA 0.618 53.743 53.050 0.125 0.000 0.866 98 N CB -0.071 38.474 38.487 0.096 0.000 0.980 98 N HN 0.358 nan 8.380 nan 0.000 0.430 99 A N 1.600 124.534 122.820 0.191 0.000 1.873 99 A HA -0.144 4.176 4.320 0.000 0.000 0.215 99 A C 1.703 179.477 177.584 0.317 0.000 1.186 99 A CA 1.377 53.593 52.037 0.299 0.000 0.616 99 A CB -0.244 18.861 19.000 0.175 0.000 0.823 99 A HN 0.120 nan 8.150 nan 0.000 0.442 100 D N -1.353 119.168 120.400 0.201 0.000 2.178 100 D HA -0.139 4.501 4.640 0.000 0.000 0.202 100 D C 1.664 178.038 176.300 0.123 0.000 0.974 100 D CA 1.646 55.734 54.000 0.146 0.000 0.841 100 D CB -0.453 40.416 40.800 0.115 0.000 0.953 100 D HN 0.692 nan 8.370 nan 0.000 0.478 101 H N 0.778 119.880 119.070 0.053 0.000 2.462 101 H HA 0.055 4.611 4.556 0.000 0.000 0.292 101 H C 1.551 176.875 175.328 -0.006 0.000 1.049 101 H CA 1.208 57.270 56.048 0.023 0.000 1.334 101 H CB 0.197 29.977 29.762 0.030 0.000 1.404 101 H HN 0.076 nan 8.280 nan 0.000 0.544 102 Q N -0.867 118.944 119.800 0.019 0.000 2.403 102 Q HA 0.153 4.493 4.340 0.000 0.000 0.203 102 Q C 0.690 176.467 176.000 -0.371 0.000 0.932 102 Q CA 0.359 56.081 55.803 -0.135 0.000 0.945 102 Q CB 0.872 29.634 28.738 0.040 0.000 1.045 102 Q HN 0.672 nan 8.270 nan 0.000 0.511 103 G N 0.455 109.113 108.800 -0.237 0.000 2.142 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.225 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.225 103 G C -0.242 174.499 174.900 -0.265 0.000 1.015 103 G CA -0.241 44.707 45.100 -0.252 0.000 0.716 103 G HN 0.245 nan 8.290 nan 0.000 0.508 104 F N -0.501 119.451 119.950 0.002 0.000 2.461 104 F HA 0.626 5.153 4.527 0.000 0.000 0.337 104 F C 0.581 176.388 175.800 0.012 0.000 1.079 104 F CA -0.845 57.159 58.000 0.007 0.000 1.032 104 F CB 1.047 40.053 39.000 0.011 0.000 1.327 104 F HN -0.042 nan 8.300 nan 0.000 0.491 105 D N 0.191 120.752 120.400 0.267 0.000 2.485 105 D HA 0.229 4.869 4.640 0.000 0.000 0.229 105 D C 0.973 177.339 176.300 0.110 0.000 1.101 105 D CA -0.094 53.989 54.000 0.139 0.000 0.906 105 D CB 0.952 41.811 40.800 0.099 0.000 1.019 105 D HN 0.595 nan 8.370 nan 0.000 0.516 106 G N 2.691 111.557 108.800 0.109 0.000 2.491 106 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 106 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 106 G C 1.234 176.159 174.900 0.042 0.000 1.180 106 G CA 0.593 45.736 45.100 0.071 0.000 0.774 106 G HN 0.514 nan 8.290 nan 0.000 0.562 107 E N 0.416 120.644 120.200 0.046 0.000 2.153 107 E HA 0.035 4.385 4.350 0.000 0.000 0.194 107 E C 2.511 179.128 176.600 0.028 0.000 0.988 107 E CA 0.696 57.119 56.400 0.038 0.000 0.811 107 E CB -0.104 29.620 29.700 0.040 0.000 0.746 107 E HN 0.429 nan 8.360 nan 0.000 0.466 108 A N 0.397 123.233 122.820 0.028 0.000 2.302 108 A HA 0.133 4.453 4.320 0.000 0.000 0.219 108 A C 0.709 178.294 177.584 0.003 0.000 1.243 108 A CA -0.055 51.993 52.037 0.019 0.000 0.856 108 A CB -0.089 18.926 19.000 0.026 0.000 0.893 108 A HN 0.084 nan 8.150 nan 0.000 0.491 109 M N 1.132 120.726 119.600 -0.011 0.000 2.233 109 M HA 0.188 4.668 4.480 0.000 0.000 0.355 109 M C -0.328 175.951 176.300 -0.034 0.000 1.191 109 M CA 0.044 55.317 55.300 -0.045 0.000 1.101 109 M CB 1.294 33.837 32.600 -0.094 0.000 1.592 109 M HN 0.142 nan 8.290 nan 0.000 0.461 110 T N 3.964 118.494 114.554 -0.040 0.000 2.907 110 T HA 0.349 4.699 4.350 0.000 0.000 0.298 110 T C 0.327 175.013 174.700 -0.024 0.000 1.017 110 T CA -0.298 61.786 62.100 -0.027 0.000 1.118 110 T CB 0.353 69.206 68.868 -0.025 0.000 0.948 110 T HN 0.458 nan 8.240 nan 0.000 0.531 111 I N 3.654 124.218 120.570 -0.009 0.000 2.278 111 I HA 0.130 4.300 4.170 0.000 0.000 0.296 111 I C 1.662 177.790 176.117 0.019 0.000 1.121 111 I CA -0.133 61.172 61.300 0.008 0.000 1.267 111 I CB 0.491 38.498 38.000 0.012 0.000 1.447 111 I HN 0.706 nan 8.210 nan 0.000 0.509 112 K N 5.356 125.776 120.400 0.033 0.000 2.062 112 K HA -0.057 4.263 4.320 0.000 0.000 0.205 112 K C 0.559 177.245 176.600 0.143 0.000 1.051 112 K CA 1.190 57.511 56.287 0.057 0.000 0.941 112 K CB 0.322 32.844 32.500 0.037 0.000 0.719 112 K HN 0.569 nan 8.250 nan 0.000 0.440 113 H N -1.008 118.079 119.070 0.028 0.000 2.974 113 H HA 0.362 4.918 4.556 0.000 0.000 0.366 113 H C -2.113 173.267 175.328 0.087 0.000 1.155 113 H CA -0.754 55.328 56.048 0.057 0.000 1.186 113 H CB 2.222 32.028 29.762 0.073 0.000 1.799 113 H HN -0.054 nan 8.280 nan 0.000 0.541 114 V N 3.561 123.208 119.914 -0.444 0.000 2.737 114 V HA 0.696 4.816 4.120 0.000 0.000 0.298 114 V C -1.832 174.077 176.094 -0.309 0.000 1.163 114 V CA 0.159 62.315 62.300 -0.240 0.000 0.925 114 V CB 1.177 33.007 31.823 0.012 0.000 1.037 114 V HN 0.982 nan 8.190 nan 0.000 0.433 115 A N 5.229 127.944 122.820 -0.175 0.000 2.517 115 A HA 0.989 5.309 4.320 0.000 0.000 0.297 115 A C -0.508 177.123 177.584 0.079 0.000 1.050 115 A CA -0.037 51.958 52.037 -0.070 0.000 0.694 115 A CB 1.836 20.802 19.000 -0.057 0.000 1.277 115 A HN 2.180 nan 8.150 nan 0.000 0.400 116 A N 1.573 124.414 122.820 0.034 0.000 2.301 116 A HA 0.764 5.084 4.320 0.000 0.000 0.312 116 A C -0.729 176.915 177.584 0.101 0.000 1.182 116 A CA -0.288 51.859 52.037 0.182 0.000 0.826 116 A CB 0.218 19.376 19.000 0.263 0.000 1.134 116 A HN 0.943 nan 8.150 nan 0.000 0.501 117 H N 0.625 119.835 119.070 0.234 0.000 2.689 117 H HA 0.366 4.922 4.556 0.000 0.000 0.346 117 H C -0.472 174.693 175.328 -0.272 0.000 1.037 117 H CA -0.561 55.518 56.048 0.052 0.000 1.234 117 H CB 1.523 31.278 29.762 -0.012 0.000 1.572 117 H HN 0.667 nan 8.280 nan 0.000 0.524 118 K N 3.008 122.970 120.400 -0.730 0.000 2.338 118 K HA 0.142 4.462 4.320 0.000 0.000 0.290 118 K C 0.156 176.540 176.600 -0.359 0.000 1.069 118 K CA -0.074 55.706 56.287 -0.845 0.000 0.941 118 K CB 0.445 32.151 32.500 -1.323 0.000 1.023 118 K HN 0.451 nan 8.250 nan 0.000 0.477 119 V N 2.971 122.749 119.914 -0.228 0.000 3.052 119 V HA 0.173 4.293 4.120 0.000 0.000 0.254 119 V C 0.946 176.965 176.094 -0.124 0.000 1.100 119 V CA 0.982 63.199 62.300 -0.139 0.000 1.112 119 V CB 0.197 31.958 31.823 -0.102 0.000 0.738 119 V HN 1.029 nan 8.190 nan 0.000 0.469 120 G N -0.508 108.206 108.800 -0.143 0.000 2.317 120 G HA2 0.375 4.335 3.960 0.000 0.000 0.293 120 G HA3 0.375 4.335 3.960 0.000 0.000 0.293 120 G C -1.829 173.011 174.900 -0.100 0.000 1.287 120 G CA -0.686 44.350 45.100 -0.107 0.000 0.850 120 G HN 0.095 nan 8.290 nan 0.000 0.515 121 E N -0.015 120.143 120.200 -0.070 0.000 2.256 121 E HA 0.324 4.674 4.350 0.000 0.000 0.268 121 E C -0.930 175.649 176.600 -0.035 0.000 0.877 121 E CA -0.642 55.724 56.400 -0.056 0.000 0.757 121 E CB 2.787 32.457 29.700 -0.050 0.000 1.183 121 E HN 0.469 nan 8.360 nan 0.000 0.418 122 Q N 3.247 123.031 119.800 -0.027 0.000 2.361 122 Q HA 0.087 4.427 4.340 0.000 0.000 0.250 122 Q C -0.659 175.343 176.000 0.004 0.000 1.023 122 Q CA -0.231 55.566 55.803 -0.010 0.000 0.915 122 Q CB 0.611 29.345 28.738 -0.006 0.000 1.238 122 Q HN 0.440 nan 8.270 nan 0.000 0.451 123 Q N 1.990 121.796 119.800 0.010 0.000 2.311 123 Q HA 0.329 4.669 4.340 0.000 0.000 0.272 123 Q C -0.097 175.934 176.000 0.051 0.000 1.012 123 Q CA 0.138 55.958 55.803 0.027 0.000 0.891 123 Q CB 1.098 29.848 28.738 0.020 0.000 1.201 123 Q HN 0.723 nan 8.270 nan 0.000 0.391 124 G N 1.562 110.414 108.800 0.086 0.000 2.658 124 G HA2 0.687 4.647 3.960 0.000 0.000 0.292 124 G HA3 0.687 4.647 3.960 0.000 0.000 0.292 124 G C -1.377 173.609 174.900 0.143 0.000 1.320 124 G CA -0.680 44.498 45.100 0.129 0.000 0.933 124 G HN 0.426 nan 8.290 nan 0.000 0.476 125 R N -0.253 120.319 120.500 0.119 0.000 2.518 125 R HA 0.457 4.797 4.340 0.000 0.000 0.296 125 R C -1.015 175.281 176.300 -0.007 0.000 1.080 125 R CA -0.758 55.388 56.100 0.077 0.000 0.922 125 R CB 1.466 31.788 30.300 0.036 0.000 1.184 125 R HN 0.453 nan 8.270 nan 0.000 0.445 126 K N 4.826 125.197 120.400 -0.048 0.000 2.234 126 K HA 0.488 4.808 4.320 0.000 0.000 0.277 126 K C -2.546 173.946 176.600 -0.181 0.000 1.038 126 K CA -2.257 53.857 56.287 -0.287 0.000 0.888 126 K CB 1.285 33.362 32.500 -0.705 0.000 1.091 126 K HN 0.239 nan 8.250 nan 0.000 0.467 127 P HA 0.153 nan 4.420 nan 0.000 0.271 127 P C -0.748 176.484 177.300 -0.114 0.000 1.233 127 P CA -0.145 62.890 63.100 -0.109 0.000 0.764 127 P CB 0.722 32.363 31.700 -0.097 0.000 0.825 128 R N 2.259 122.717 120.500 -0.070 0.000 2.810 128 R HA 0.754 5.094 4.340 0.000 0.000 0.245 128 R C 0.212 176.490 176.300 -0.037 0.000 1.168 128 R CA -1.097 54.971 56.100 -0.053 0.000 1.096 128 R CB 0.473 30.759 30.300 -0.023 0.000 1.259 128 R HN 0.386 nan 8.270 nan 0.000 0.518 129 A N 0.745 123.549 122.820 -0.026 0.000 2.346 129 A HA 0.372 4.692 4.320 0.000 0.000 0.252 129 A C 0.423 178.000 177.584 -0.012 0.000 1.089 129 A CA -0.148 51.878 52.037 -0.018 0.000 0.797 129 A CB 0.072 19.064 19.000 -0.013 0.000 1.047 129 A HN 0.766 nan 8.150 nan 0.000 0.494 130 M N -1.029 118.565 119.600 -0.010 0.000 2.939 130 M HA -0.177 4.303 4.480 0.000 0.000 0.202 130 M C 0.987 177.282 176.300 -0.007 0.000 0.592 130 M CA 1.495 56.791 55.300 -0.006 0.000 0.749 130 M CB -2.735 29.863 32.600 -0.002 0.000 2.692 130 M HN 2.500 nan 8.290 nan 0.000 0.382 131 G N 0.377 109.170 108.800 -0.011 0.000 2.153 131 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 131 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 131 G C 0.128 175.022 174.900 -0.010 0.000 0.994 131 G CA 0.750 45.843 45.100 -0.012 0.000 0.698 131 G HN 0.795 nan 8.290 nan 0.000 0.521 132 R N 0.178 120.673 120.500 -0.009 0.000 2.732 132 R HA 0.831 5.171 4.340 0.000 0.000 0.278 132 R C -0.166 176.129 176.300 -0.009 0.000 0.976 132 R CA 0.194 56.292 56.100 -0.005 0.000 0.963 132 R CB 1.595 31.896 30.300 0.001 0.000 1.150 132 R HN 0.754 nan 8.270 nan 0.000 0.478 133 A N 1.409 124.227 122.820 -0.003 0.000 2.384 133 A HA 0.675 4.995 4.320 0.000 0.000 0.312 133 A C -0.999 176.595 177.584 0.017 0.000 1.113 133 A CA -0.484 51.550 52.037 -0.005 0.000 0.779 133 A CB 1.661 20.656 19.000 -0.009 0.000 1.307 133 A HN 0.910 nan 8.150 nan 0.000 0.436 134 S N -0.360 115.360 115.700 0.033 0.000 2.685 134 S HA 0.827 5.297 4.470 0.000 0.000 0.282 134 S C -0.101 174.571 174.600 0.120 0.000 1.159 134 S CA -0.169 58.075 58.200 0.072 0.000 0.833 134 S CB 1.053 64.305 63.200 0.088 0.000 1.151 134 S HN 2.185 nan 8.310 nan 0.000 0.485 135 A N 0.734 123.636 122.820 0.138 0.000 2.445 135 A HA 0.496 4.816 4.320 0.000 0.000 0.242 135 A C -0.414 177.363 177.584 0.322 0.000 1.075 135 A CA -0.375 51.764 52.037 0.169 0.000 0.777 135 A CB -0.040 19.019 19.000 0.098 0.000 1.013 135 A HN 0.962 nan 8.150 nan 0.000 0.493 136 W N 3.633 124.932 121.300 -0.001 0.000 1.608 136 W HA 0.171 4.831 4.660 0.000 0.000 0.308 136 W C -1.104 175.413 176.519 -0.003 0.000 0.925 136 W CA -0.811 56.534 57.345 -0.000 0.000 1.614 136 W CB 0.614 30.074 29.460 0.001 0.000 1.796 136 W HN 0.802 nan 8.180 nan 0.000 0.407 137 N N 1.051 119.751 118.700 0.000 0.000 2.463 137 N HA 0.343 5.083 4.740 0.000 0.000 0.270 137 N C -0.456 174.997 175.510 -0.094 0.000 1.205 137 N CA 0.046 53.080 53.050 -0.027 0.000 0.974 137 N CB 1.502 39.974 38.487 -0.024 0.000 1.197 137 N HN -0.110 nan 8.380 nan 0.000 0.504 138 S N 1.024 116.690 115.700 -0.057 0.000 2.478 138 S HA 0.494 4.964 4.470 0.000 0.000 0.312 138 S C -2.579 171.984 174.600 -0.061 0.000 1.094 138 S CA -1.080 57.081 58.200 -0.065 0.000 1.081 138 S CB 1.942 65.123 63.200 -0.031 0.000 1.007 138 S HN 0.336 nan 8.310 nan 0.000 0.475 139 P HA 0.233 nan 4.420 nan 0.000 0.271 139 P C -0.933 176.331 177.300 -0.060 0.000 1.218 139 P CA -0.351 62.706 63.100 -0.071 0.000 0.780 139 P CB 0.399 32.069 31.700 -0.051 0.000 0.901 140 Q N 1.143 120.892 119.800 -0.085 0.000 2.341 140 Q HA 0.460 4.800 4.340 0.000 0.000 0.268 140 Q C -1.006 174.937 176.000 -0.095 0.000 1.013 140 Q CA -0.811 54.949 55.803 -0.071 0.000 0.798 140 Q CB 1.683 30.380 28.738 -0.068 0.000 1.253 140 Q HN 0.193 nan 8.270 nan 0.000 0.457 141 V N 1.500 121.386 119.914 -0.047 0.000 2.667 141 V HA 0.479 4.599 4.120 0.000 0.000 0.308 141 V C -0.573 175.507 176.094 -0.022 0.000 1.048 141 V CA -0.809 61.479 62.300 -0.019 0.000 0.928 141 V CB 2.094 33.974 31.823 0.096 0.000 1.004 141 V HN 0.657 nan 8.190 nan 0.000 0.444 142 D N 1.116 121.514 120.400 -0.004 0.000 2.575 142 D HA 0.695 5.335 4.640 0.000 0.000 0.236 142 D C -1.273 175.045 176.300 0.030 0.000 1.075 142 D CA -0.110 53.873 54.000 -0.027 0.000 0.860 142 D CB 2.316 43.082 40.800 -0.058 0.000 1.475 142 D HN 0.477 nan 8.370 nan 0.000 0.474 143 V N 1.835 121.722 119.914 -0.045 0.000 2.655 143 V HA 0.375 4.495 4.120 0.000 0.000 0.301 143 V C -1.249 174.807 176.094 -0.064 0.000 1.082 143 V CA -0.678 61.606 62.300 -0.026 0.000 0.899 143 V CB 1.649 33.375 31.823 -0.162 0.000 1.014 143 V HN 0.594 nan 8.190 nan 0.000 0.429 144 E N 6.138 126.340 120.200 0.003 0.000 2.277 144 E HA 0.670 5.020 4.350 0.000 0.000 0.274 144 E C -1.104 175.558 176.600 0.104 0.000 1.022 144 E CA -0.853 55.557 56.400 0.017 0.000 0.853 144 E CB 2.479 32.190 29.700 0.017 0.000 1.086 144 E HN 0.531 nan 8.360 nan 0.000 0.397 145 L N 2.858 124.204 121.223 0.204 0.000 2.505 145 L HA 0.503 4.843 4.340 0.000 0.000 0.266 145 L C -1.831 175.159 176.870 0.201 0.000 0.954 145 L CA -0.466 54.471 54.840 0.161 0.000 0.852 145 L CB 1.762 43.877 42.059 0.093 0.000 1.282 145 L HN 0.733 nan 8.230 nan 0.000 0.403 146 I N 5.774 126.438 120.570 0.157 0.000 2.418 146 I HA 0.412 4.582 4.170 0.000 0.000 0.287 146 I C -0.767 175.366 176.117 0.025 0.000 1.008 146 I CA -0.460 60.886 61.300 0.078 0.000 1.104 146 I CB 1.761 39.820 38.000 0.099 0.000 1.264 146 I HN 0.492 nan 8.210 nan 0.000 0.438 147 L N 6.039 127.240 121.223 -0.037 0.000 2.360 147 L HA 0.581 4.921 4.340 0.000 0.000 0.271 147 L C -0.192 176.590 176.870 -0.146 0.000 1.057 147 L CA -0.337 54.455 54.840 -0.079 0.000 0.803 147 L CB 1.753 43.752 42.059 -0.100 0.000 1.207 147 L HN 0.594 nan 8.230 nan 0.000 0.445 148 E N 0.907 121.019 120.200 -0.146 0.000 2.366 148 E HA 0.245 4.595 4.350 0.000 0.000 0.278 148 E C -1.401 175.105 176.600 -0.157 0.000 0.923 148 E CA -0.711 55.590 56.400 -0.167 0.000 0.761 148 E CB 1.913 31.559 29.700 -0.090 0.000 1.231 148 E HN 0.508 nan 8.360 nan 0.000 0.443 149 E N 3.000 123.100 120.200 -0.165 0.000 2.384 149 E HA 0.162 4.512 4.350 0.000 0.000 0.266 149 E C -2.010 174.567 176.600 -0.038 0.000 1.012 149 E CA -1.341 55.007 56.400 -0.087 0.000 0.901 149 E CB 0.559 30.242 29.700 -0.027 0.000 0.967 149 E HN 0.283 nan 8.360 nan 0.000 0.435 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 150 P CB 0.000 31.697 31.700 -0.005 0.000 0.726