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 3ome_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVYIDYGVAD SIATITLNRP EAANAQNPEL LDELDAAWTR AAEDNEVKVI DATA SEQUENCE ILRANGKHFS AGHDLRXXXX XXXKISLEFI IQHEARRYLD YTLRWRNVPK DATA SEQUENCE PSIAAVQGRC ISGGLLLCWP CDLILASDDA LFSDPVALMG IGGVEYHGHT DATA SEQUENCE WELGPRKAKE ILFTGRALTA EEAERTGMVN RVVARDELDA QTRELAEQIA DATA SEQUENCE TMPPFALRQA KRAVNQTLDV QGFYAAIQSV FDIHQTGHGN ALSVSGWPVL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.257 176.300 -0.071 0.000 1.140 0 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 V N 1.617 121.444 119.914 -0.147 0.000 2.270 1 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 1 V C 1.115 177.019 176.094 -0.316 0.000 1.043 1 V CA 2.145 64.248 62.300 -0.328 0.000 1.014 1 V CB -0.354 31.096 31.823 -0.622 0.000 0.645 1 V HN 0.832 nan 8.190 nan 0.000 0.447 2 Y N -1.682 118.624 120.300 0.010 0.000 2.462 2 Y HA 0.408 4.957 4.550 -0.000 0.000 0.253 2 Y C 0.749 176.645 175.900 -0.006 0.000 1.095 2 Y CA -0.643 57.461 58.100 0.006 0.000 1.283 2 Y CB 0.547 39.017 38.460 0.017 0.000 1.138 2 Y HN 0.040 nan 8.280 nan 0.000 0.522 3 I N 1.082 121.730 120.570 0.129 0.000 2.433 3 I HA 0.236 4.405 4.170 -0.000 0.000 0.292 3 I C -0.797 175.346 176.117 0.044 0.000 1.001 3 I CA -0.981 60.359 61.300 0.067 0.000 1.119 3 I CB 1.389 39.420 38.000 0.052 0.000 1.289 3 I HN -0.065 nan 8.210 nan 0.000 0.438 4 D N 5.196 125.613 120.400 0.028 0.000 2.175 4 D HA 0.357 4.997 4.640 -0.000 0.000 0.248 4 D C -1.000 175.335 176.300 0.060 0.000 1.047 4 D CA 0.154 54.172 54.000 0.029 0.000 0.883 4 D CB 1.944 42.743 40.800 -0.003 0.000 1.180 4 D HN 0.398 nan 8.370 nan 0.000 0.438 5 Y N 0.279 120.538 120.300 -0.070 0.000 2.421 5 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 5 Y C -0.500 175.358 175.900 -0.070 0.000 0.996 5 Y CA -0.500 57.548 58.100 -0.087 0.000 1.046 5 Y CB 1.896 40.305 38.460 -0.086 0.000 1.226 5 Y HN 0.417 nan 8.280 nan 0.000 0.445 6 G N 3.389 111.847 108.800 -0.570 0.000 2.718 6 G HA2 0.574 4.534 3.960 -0.000 0.000 0.295 6 G HA3 0.574 4.534 3.960 -0.000 0.000 0.295 6 G C -2.373 172.215 174.900 -0.521 0.000 1.421 6 G CA -0.803 44.061 45.100 -0.395 0.000 0.902 6 G HN 0.572 nan 8.290 nan 0.000 0.501 7 V N 0.290 120.024 119.914 -0.301 0.000 2.495 7 V HA 0.866 4.986 4.120 -0.000 0.000 0.298 7 V C 0.142 176.161 176.094 -0.126 0.000 1.031 7 V CA -0.417 61.750 62.300 -0.221 0.000 0.871 7 V CB 1.296 33.044 31.823 -0.127 0.000 0.988 7 V HN 1.449 nan 8.190 nan 0.000 0.432 8 A N 2.917 125.670 122.820 -0.112 0.000 2.465 8 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 8 A C -0.440 177.108 177.584 -0.060 0.000 1.041 8 A CA -0.519 51.474 52.037 -0.073 0.000 0.718 8 A CB 0.964 19.922 19.000 -0.071 0.000 1.266 8 A HN 0.900 nan 8.150 nan 0.000 0.403 9 D N 2.163 122.538 120.400 -0.042 0.000 2.689 9 D HA -0.177 4.463 4.640 -0.000 0.000 0.237 9 D C 0.597 176.878 176.300 -0.032 0.000 1.148 9 D CA 1.653 55.634 54.000 -0.031 0.000 0.656 9 D CB -1.573 39.209 40.800 -0.030 0.000 1.050 9 D HN 1.274 nan 8.370 nan 0.000 0.426 10 S N -2.295 113.386 115.700 -0.031 0.000 3.228 10 S HA -0.254 4.216 4.470 -0.000 0.000 0.282 10 S C 0.517 175.093 174.600 -0.040 0.000 1.286 10 S CA 0.955 59.139 58.200 -0.026 0.000 1.066 10 S CB -1.191 62.002 63.200 -0.012 0.000 1.277 10 S HN 0.640 nan 8.310 nan 0.000 0.661 11 I N 1.296 121.827 120.570 -0.065 0.000 2.406 11 I HA 0.620 4.789 4.170 -0.000 0.000 0.290 11 I C 0.271 176.298 176.117 -0.150 0.000 0.999 11 I CA -0.548 60.698 61.300 -0.090 0.000 1.124 11 I CB 1.706 39.656 38.000 -0.083 0.000 1.289 11 I HN 0.255 nan 8.210 nan 0.000 0.441 12 A N 4.576 127.287 122.820 -0.182 0.000 2.289 12 A HA 0.661 4.980 4.320 -0.000 0.000 0.298 12 A C -0.101 177.279 177.584 -0.340 0.000 1.208 12 A CA -0.233 51.608 52.037 -0.328 0.000 0.845 12 A CB 0.303 19.141 19.000 -0.271 0.000 1.125 12 A HN 0.659 nan 8.150 nan 0.000 0.517 13 T N 3.644 117.953 114.554 -0.409 0.000 2.770 13 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 13 T C -0.252 174.254 174.700 -0.324 0.000 0.988 13 T CA 0.094 62.013 62.100 -0.302 0.000 0.957 13 T CB 0.328 69.068 68.868 -0.213 0.000 0.930 13 T HN 0.452 nan 8.240 nan 0.000 0.443 14 I N 3.171 123.580 120.570 -0.268 0.000 2.355 14 I HA 0.338 4.507 4.170 -0.000 0.000 0.288 14 I C 0.154 176.182 176.117 -0.148 0.000 0.999 14 I CA -0.563 60.612 61.300 -0.208 0.000 1.163 14 I CB 1.504 39.295 38.000 -0.349 0.000 1.316 14 I HN 0.468 nan 8.210 nan 0.000 0.454 15 T N 7.108 121.607 114.554 -0.092 0.000 2.792 15 T HA 0.479 4.828 4.350 -0.000 0.000 0.280 15 T C -0.010 174.657 174.700 -0.055 0.000 0.990 15 T CA -0.557 61.504 62.100 -0.066 0.000 0.960 15 T CB 1.075 69.913 68.868 -0.050 0.000 0.939 15 T HN 0.288 nan 8.240 nan 0.000 0.439 16 L N 3.859 125.032 121.223 -0.083 0.000 2.477 16 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 16 L C 0.788 177.635 176.870 -0.038 0.000 1.157 16 L CA -0.274 54.516 54.840 -0.083 0.000 0.889 16 L CB -0.030 41.913 42.059 -0.193 0.000 1.158 16 L HN 0.559 nan 8.230 nan 0.000 0.473 17 N N 3.363 122.075 118.700 0.019 0.000 2.696 17 N HA 0.153 4.893 4.740 -0.000 0.000 0.308 17 N C -0.347 175.223 175.510 0.099 0.000 1.915 17 N CA -0.234 52.841 53.050 0.041 0.000 0.906 17 N CB 0.343 38.852 38.487 0.038 0.000 1.284 17 N HN 0.477 nan 8.380 nan 0.000 0.488 18 R N 1.245 121.789 120.500 0.073 0.000 2.782 18 R HA 0.295 4.635 4.340 -0.000 0.000 0.293 18 R C -1.852 174.475 176.300 0.044 0.000 1.333 18 R CA -1.391 54.770 56.100 0.100 0.000 1.479 18 R CB 0.643 30.980 30.300 0.061 0.000 1.306 18 R HN 0.197 nan 8.270 nan 0.000 0.654 19 P HA -0.190 nan 4.420 nan 0.000 0.220 19 P C 0.873 178.195 177.300 0.038 0.000 1.148 19 P CA 1.049 64.165 63.100 0.027 0.000 0.803 19 P CB 0.206 31.916 31.700 0.017 0.000 0.782 20 E N 1.042 121.269 120.200 0.045 0.000 2.273 20 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 20 E C 1.107 177.732 176.600 0.041 0.000 1.002 20 E CA 1.656 58.084 56.400 0.046 0.000 0.828 20 E CB -0.785 28.948 29.700 0.055 0.000 0.747 20 E HN 0.239 nan 8.360 nan 0.000 0.491 21 A N 0.185 123.025 122.820 0.034 0.000 2.631 21 A HA 0.658 4.978 4.320 -0.000 0.000 0.294 21 A C 0.969 178.560 177.584 0.011 0.000 1.156 21 A CA 0.283 52.331 52.037 0.019 0.000 0.963 21 A CB 0.270 19.273 19.000 0.005 0.000 1.202 21 A HN 0.591 nan 8.150 nan 0.000 0.523 22 A N 0.481 123.321 122.820 0.032 0.000 2.822 22 A HA -0.217 4.103 4.320 -0.000 0.000 0.287 22 A C 0.669 178.251 177.584 -0.002 0.000 1.479 22 A CA 0.797 52.863 52.037 0.048 0.000 0.779 22 A CB -2.531 16.489 19.000 0.034 0.000 1.022 22 A HN 1.340 nan 8.150 nan 0.000 0.532 23 N N -3.583 115.101 118.700 -0.027 0.000 2.721 23 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 23 N C 0.285 175.745 175.510 -0.083 0.000 1.072 23 N CA 1.537 54.540 53.050 -0.078 0.000 0.710 23 N CB -1.921 36.480 38.487 -0.143 0.000 0.993 23 N HN 2.033 nan 8.380 nan 0.000 0.547 24 A N 0.260 123.047 122.820 -0.055 0.000 2.483 24 A HA 0.200 4.520 4.320 -0.000 0.000 0.238 24 A C 0.618 178.174 177.584 -0.046 0.000 1.070 24 A CA 0.188 52.205 52.037 -0.034 0.000 0.770 24 A CB 0.324 19.316 19.000 -0.014 0.000 1.008 24 A HN 0.298 nan 8.150 nan 0.000 0.497 25 Q N 1.701 121.519 119.800 0.029 0.000 2.368 25 Q HA 0.287 4.627 4.340 -0.000 0.000 0.256 25 Q C -0.414 175.624 176.000 0.064 0.000 0.980 25 Q CA -0.716 55.122 55.803 0.058 0.000 0.887 25 Q CB 0.970 29.838 28.738 0.217 0.000 1.221 25 Q HN 0.841 nan 8.270 nan 0.000 0.458 26 N N 1.941 120.612 118.700 -0.048 0.000 2.478 26 N HA 0.319 5.059 4.740 -0.000 0.000 0.275 26 N C -2.297 173.235 175.510 0.036 0.000 1.221 26 N CA -2.259 50.787 53.050 -0.008 0.000 0.979 26 N CB 0.057 38.513 38.487 -0.052 0.000 1.202 26 N HN 0.020 nan 8.380 nan 0.000 0.564 27 P HA -0.114 nan 4.420 nan 0.000 0.216 27 P C 0.499 177.870 177.300 0.120 0.000 1.150 27 P CA 1.569 64.711 63.100 0.070 0.000 0.843 27 P CB 0.210 31.942 31.700 0.053 0.000 0.787 28 E N -0.702 119.575 120.200 0.128 0.000 2.107 28 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 28 E C 1.988 178.730 176.600 0.237 0.000 0.982 28 E CA 0.575 57.099 56.400 0.207 0.000 0.809 28 E CB -1.055 28.837 29.700 0.319 0.000 0.756 28 E HN 0.181 nan 8.360 nan 0.000 0.459 29 L N 0.351 121.627 121.223 0.088 0.000 2.046 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 29 L C 2.001 178.964 176.870 0.155 0.000 1.077 29 L CA 1.231 56.102 54.840 0.051 0.000 0.747 29 L CB -0.068 41.843 42.059 -0.246 0.000 0.896 29 L HN 0.176 nan 8.230 nan 0.000 0.432 30 L N -0.390 120.957 121.223 0.206 0.000 2.046 30 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 30 L C 2.234 179.348 176.870 0.406 0.000 1.077 30 L CA 1.200 56.262 54.840 0.371 0.000 0.747 30 L CB -0.736 41.572 42.059 0.415 0.000 0.896 30 L HN 0.317 nan 8.230 nan 0.000 0.432 31 D N -0.004 120.594 120.400 0.329 0.000 2.117 31 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 31 D C 2.095 178.471 176.300 0.127 0.000 0.987 31 D CA 1.136 55.279 54.000 0.239 0.000 0.829 31 D CB -0.061 40.862 40.800 0.206 0.000 0.961 31 D HN 0.396 nan 8.370 nan 0.000 0.460 32 E N -0.140 120.144 120.200 0.140 0.000 2.106 32 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 32 E C 1.997 178.630 176.600 0.055 0.000 0.984 32 E CA 0.169 56.623 56.400 0.090 0.000 0.806 32 E CB 0.004 29.779 29.700 0.125 0.000 0.750 32 E HN 0.100 nan 8.360 nan 0.000 0.458 33 L N 1.569 122.842 121.223 0.083 0.000 2.056 33 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 33 L C 1.859 178.747 176.870 0.030 0.000 1.078 33 L CA 1.992 56.841 54.840 0.015 0.000 0.749 33 L CB -0.420 41.639 42.059 -0.000 0.000 0.901 33 L HN -0.016 nan 8.230 nan 0.000 0.433 34 D N -0.694 119.772 120.400 0.111 0.000 2.149 34 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 34 D C 2.098 178.435 176.300 0.061 0.000 0.990 34 D CA 1.318 55.394 54.000 0.126 0.000 0.839 34 D CB 0.039 40.595 40.800 -0.407 0.000 0.948 34 D HN 0.443 nan 8.370 nan 0.000 0.460 35 A N 0.185 123.004 122.820 -0.002 0.000 1.969 35 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 35 A C 2.317 179.849 177.584 -0.087 0.000 1.169 35 A CA 1.851 53.867 52.037 -0.034 0.000 0.635 35 A CB -0.841 18.132 19.000 -0.045 0.000 0.810 35 A HN 0.314 nan 8.150 nan 0.000 0.445 36 A N -1.278 121.484 122.820 -0.097 0.000 1.873 36 A HA -0.105 4.214 4.320 -0.000 0.000 0.215 36 A C 1.958 179.486 177.584 -0.093 0.000 1.186 36 A CA 1.277 53.205 52.037 -0.183 0.000 0.616 36 A CB -0.893 18.046 19.000 -0.102 0.000 0.823 36 A HN 0.707 nan 8.150 nan 0.000 0.442 37 W N 0.331 121.532 121.300 -0.165 0.000 2.338 37 W HA -0.116 4.544 4.660 -0.000 0.000 0.304 37 W C 2.655 179.159 176.519 -0.025 0.000 1.212 37 W CA 1.970 59.239 57.345 -0.126 0.000 1.264 37 W CB -0.659 28.633 29.460 -0.280 0.000 1.142 37 W HN 0.239 nan 8.180 nan 0.000 0.512 38 T N -0.388 114.290 114.554 0.206 0.000 2.746 38 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 38 T C 1.757 176.486 174.700 0.048 0.000 1.039 38 T CA 1.491 63.663 62.100 0.121 0.000 1.142 38 T CB -0.271 68.638 68.868 0.069 0.000 0.866 38 T HN 0.094 nan 8.240 nan 0.000 0.444 39 R N 0.675 121.146 120.500 -0.048 0.000 2.083 39 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 39 R C 2.593 178.906 176.300 0.022 0.000 1.137 39 R CA 1.495 57.519 56.100 -0.127 0.000 0.951 39 R CB -0.407 29.600 30.300 -0.488 0.000 0.851 39 R HN 0.375 nan 8.270 nan 0.000 0.434 40 A N 0.398 123.285 122.820 0.111 0.000 1.898 40 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 40 A C 2.314 179.974 177.584 0.126 0.000 1.181 40 A CA 1.553 53.694 52.037 0.174 0.000 0.620 40 A CB -0.745 18.326 19.000 0.118 0.000 0.819 40 A HN 0.514 nan 8.150 nan 0.000 0.442 41 A N -0.130 122.778 122.820 0.145 0.000 1.908 41 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 41 A C 1.897 179.540 177.584 0.099 0.000 1.181 41 A CA 1.756 53.879 52.037 0.143 0.000 0.627 41 A CB -0.470 18.633 19.000 0.172 0.000 0.818 41 A HN 0.637 nan 8.150 nan 0.000 0.445 42 E N -0.553 119.694 120.200 0.078 0.000 2.385 42 E HA -0.039 4.310 4.350 -0.000 0.000 0.194 42 E C -0.186 176.445 176.600 0.052 0.000 1.013 42 E CA 0.065 56.499 56.400 0.057 0.000 0.866 42 E CB 0.102 29.824 29.700 0.038 0.000 0.832 42 E HN 0.479 nan 8.360 nan 0.000 0.500 43 D N 0.789 121.226 120.400 0.063 0.000 2.336 43 D HA 0.007 4.647 4.640 -0.000 0.000 0.249 43 D C 0.587 176.919 176.300 0.053 0.000 1.213 43 D CA -0.024 54.012 54.000 0.060 0.000 0.870 43 D CB 0.517 41.368 40.800 0.086 0.000 1.076 43 D HN -0.158 nan 8.370 nan 0.000 0.483 44 N N 2.798 121.523 118.700 0.042 0.000 2.364 44 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 44 N C 0.832 176.362 175.510 0.033 0.000 1.022 44 N CA 0.598 53.671 53.050 0.038 0.000 0.883 44 N CB 0.269 38.774 38.487 0.030 0.000 0.965 44 N HN 0.549 nan 8.380 nan 0.000 0.438 45 E N -0.007 120.211 120.200 0.030 0.000 2.481 45 E HA 0.050 4.399 4.350 -0.000 0.000 0.195 45 E C 0.043 176.653 176.600 0.017 0.000 1.047 45 E CA 0.038 56.451 56.400 0.021 0.000 0.867 45 E CB 0.305 30.015 29.700 0.017 0.000 0.858 45 E HN 0.037 nan 8.360 nan 0.000 0.513 46 V N 2.015 121.945 119.914 0.026 0.000 2.406 46 V HA 0.107 4.226 4.120 -0.000 0.000 0.272 46 V C 1.198 177.305 176.094 0.022 0.000 1.043 46 V CA 0.043 62.352 62.300 0.015 0.000 0.915 46 V CB 1.552 33.389 31.823 0.024 0.000 0.988 46 V HN 0.000 nan 8.190 nan 0.000 0.466 47 K N 3.060 123.466 120.400 0.010 0.000 2.365 47 K HA 0.329 4.649 4.320 -0.000 0.000 0.195 47 K C -0.269 176.339 176.600 0.015 0.000 1.079 47 K CA 0.450 56.748 56.287 0.018 0.000 0.979 47 K CB 1.116 33.624 32.500 0.014 0.000 0.929 47 K HN 0.491 nan 8.250 nan 0.000 0.523 48 V N 1.745 121.656 119.914 -0.005 0.000 2.841 48 V HA 0.396 4.516 4.120 -0.000 0.000 0.310 48 V C -0.926 175.139 176.094 -0.049 0.000 1.090 48 V CA -0.905 61.387 62.300 -0.012 0.000 0.930 48 V CB 2.377 34.191 31.823 -0.016 0.000 1.014 48 V HN 0.035 nan 8.190 nan 0.000 0.425 49 I N 4.220 124.754 120.570 -0.060 0.000 2.404 49 I HA 0.522 4.691 4.170 -0.000 0.000 0.293 49 I C -0.733 175.291 176.117 -0.156 0.000 0.992 49 I CA -0.384 60.822 61.300 -0.157 0.000 1.149 49 I CB 1.805 39.662 38.000 -0.239 0.000 1.315 49 I HN 0.406 nan 8.210 nan 0.000 0.446 50 I N 6.655 127.113 120.570 -0.186 0.000 2.354 50 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 50 I C -0.813 175.195 176.117 -0.182 0.000 0.989 50 I CA -0.748 60.471 61.300 -0.136 0.000 1.188 50 I CB 1.886 39.825 38.000 -0.102 0.000 1.342 50 I HN 0.335 nan 8.210 nan 0.000 0.457 51 L N 8.744 129.904 121.223 -0.105 0.000 2.287 51 L HA 0.621 4.961 4.340 -0.000 0.000 0.287 51 L C -0.201 176.724 176.870 0.092 0.000 1.022 51 L CA 0.117 54.923 54.840 -0.057 0.000 0.814 51 L CB 0.565 42.641 42.059 0.028 0.000 1.217 51 L HN 0.711 nan 8.230 nan 0.000 0.420 52 R N 4.232 124.773 120.500 0.070 0.000 2.906 52 R HA 1.035 5.375 4.340 -0.000 0.000 0.258 52 R C -1.661 174.680 176.300 0.069 0.000 1.156 52 R CA -0.918 55.263 56.100 0.135 0.000 0.996 52 R CB 1.365 31.694 30.300 0.048 0.000 1.259 52 R HN 0.633 nan 8.270 nan 0.000 0.462 53 A N 0.992 123.853 122.820 0.070 0.000 2.459 53 A HA 0.477 4.797 4.320 -0.000 0.000 0.296 53 A C -1.494 176.088 177.584 -0.003 0.000 1.039 53 A CA -1.015 51.004 52.037 -0.031 0.000 0.698 53 A CB 1.578 20.506 19.000 -0.120 0.000 1.261 53 A HN 0.659 nan 8.150 nan 0.000 0.405 54 N N 0.727 119.413 118.700 -0.023 0.000 2.503 54 N HA 0.601 5.340 4.740 -0.000 0.000 0.267 54 N C 0.800 176.301 175.510 -0.016 0.000 1.214 54 N CA 1.439 54.480 53.050 -0.015 0.000 0.959 54 N CB 1.182 39.662 38.487 -0.012 0.000 1.142 54 N HN 1.722 nan 8.380 nan 0.000 0.455 55 G N 0.530 109.316 108.800 -0.023 0.000 2.615 55 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 55 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 55 G C 0.486 175.339 174.900 -0.077 0.000 1.339 55 G CA 0.163 45.238 45.100 -0.040 0.000 0.884 55 G HN 0.604 nan 8.290 nan 0.000 0.559 56 K N -0.423 119.885 120.400 -0.155 0.000 2.296 56 K HA 0.043 4.362 4.320 -0.000 0.000 0.200 56 K C 0.338 176.674 176.600 -0.439 0.000 1.048 56 K CA 0.967 57.054 56.287 -0.333 0.000 0.966 56 K CB -0.049 32.148 32.500 -0.505 0.000 0.754 56 K HN 0.552 nan 8.250 nan 0.000 0.466 57 H N -1.194 117.877 119.070 0.002 0.000 2.600 57 H HA 0.028 4.584 4.556 -0.000 0.000 0.357 57 H C -0.064 175.283 175.328 0.032 0.000 1.106 57 H CA -0.706 55.348 56.048 0.010 0.000 1.193 57 H CB 1.497 31.253 29.762 -0.011 0.000 1.594 57 H HN -0.053 nan 8.280 nan 0.000 0.526 58 F N 2.180 122.155 119.950 0.041 0.000 2.051 58 F HA -0.083 4.444 4.527 -0.001 0.000 0.296 58 F C 0.589 176.388 175.800 -0.001 0.000 1.122 58 F CA 1.406 59.401 58.000 -0.009 0.000 1.201 58 F CB 0.495 39.459 39.000 -0.059 0.000 0.978 58 F HN 0.414 nan 8.300 nan 0.000 0.472 59 S N -1.774 113.932 115.700 0.010 0.000 2.586 59 S HA 0.532 5.002 4.470 -0.000 0.000 0.296 59 S C -0.007 174.568 174.600 -0.042 0.000 1.120 59 S CA -0.374 57.764 58.200 -0.103 0.000 0.927 59 S CB 0.820 63.891 63.200 -0.215 0.000 1.114 59 S HN 0.487 nan 8.310 nan 0.000 0.453 60 A N 2.861 125.642 122.820 -0.064 0.000 2.235 60 A HA 0.608 4.928 4.320 -0.000 0.000 0.208 60 A C 1.485 179.021 177.584 -0.080 0.000 1.172 60 A CA 1.186 53.174 52.037 -0.082 0.000 0.786 60 A CB -1.247 17.706 19.000 -0.078 0.000 0.804 60 A HN 2.295 nan 8.150 nan 0.000 0.479 61 G N -1.337 107.410 108.800 -0.089 0.000 2.472 61 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.205 61 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.205 61 G C -0.503 174.363 174.900 -0.055 0.000 1.270 61 G CA -0.312 44.695 45.100 -0.156 0.000 0.974 61 G HN 0.668 nan 8.290 nan 0.000 0.542 62 H N 0.811 119.859 119.070 -0.037 0.000 2.803 62 H HA 0.375 4.931 4.556 -0.001 0.000 0.330 62 H C -0.234 175.111 175.328 0.027 0.000 1.057 62 H CA -0.009 56.040 56.048 0.001 0.000 1.458 62 H CB 1.090 30.826 29.762 -0.043 0.000 1.470 62 H HN 0.450 nan 8.280 nan 0.000 0.560 63 D N 3.573 124.072 120.400 0.165 0.000 2.338 63 D HA 0.015 4.655 4.640 -0.000 0.000 0.255 63 D C 0.682 177.044 176.300 0.104 0.000 1.237 63 D CA -0.049 54.005 54.000 0.090 0.000 0.883 63 D CB 0.756 41.582 40.800 0.043 0.000 1.087 63 D HN 0.517 nan 8.370 nan 0.000 0.485 64 L N 3.348 124.626 121.223 0.091 0.000 2.375 64 L HA 0.282 4.621 4.340 -0.000 0.000 0.215 64 L C 1.956 178.861 176.870 0.058 0.000 1.108 64 L CA 1.391 56.282 54.840 0.085 0.000 0.830 64 L CB -1.827 40.283 42.059 0.085 0.000 0.959 64 L HN 0.570 nan 8.230 nan 0.000 0.457 74 I N 1.018 121.480 120.570 -0.179 0.000 2.562 74 I HA 0.881 5.051 4.170 -0.000 0.000 0.301 74 I C 0.785 176.845 176.117 -0.094 0.000 1.003 74 I CA -0.251 60.900 61.300 -0.249 0.000 1.127 74 I CB 1.172 39.029 38.000 -0.239 0.000 1.304 74 I HN 1.548 nan 8.210 nan 0.000 0.446 75 S N 3.224 118.901 115.700 -0.038 0.000 2.632 75 S HA 0.465 4.935 4.470 -0.000 0.000 0.267 75 S C 0.988 175.646 174.600 0.097 0.000 1.276 75 S CA 0.078 58.302 58.200 0.040 0.000 0.998 75 S CB 1.300 64.538 63.200 0.063 0.000 0.953 75 S HN 1.494 nan 8.310 nan 0.000 0.547 76 L N 1.129 122.399 121.223 0.078 0.000 2.083 76 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 76 L C 2.566 179.503 176.870 0.112 0.000 1.083 76 L CA 2.102 56.993 54.840 0.085 0.000 0.752 76 L CB -1.174 40.927 42.059 0.070 0.000 0.899 76 L HN 1.038 nan 8.230 nan 0.000 0.433 77 E N -1.070 119.199 120.200 0.116 0.000 2.070 77 E HA -0.344 4.006 4.350 -0.000 0.000 0.197 77 E C 2.214 178.913 176.600 0.165 0.000 1.004 77 E CA 1.943 58.415 56.400 0.121 0.000 0.805 77 E CB -0.440 29.324 29.700 0.107 0.000 0.744 77 E HN 0.521 nan 8.360 nan 0.000 0.451 78 F N 0.984 120.965 119.950 0.052 0.000 2.126 78 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 78 F C 2.020 177.900 175.800 0.133 0.000 1.096 78 F CA 1.575 59.632 58.000 0.096 0.000 1.255 78 F CB -0.070 38.952 39.000 0.036 0.000 0.997 78 F HN 0.030 nan 8.300 nan 0.000 0.479 79 I N -0.036 120.680 120.570 0.242 0.000 2.202 79 I HA -0.313 3.856 4.170 -0.000 0.000 0.242 79 I C 2.385 178.541 176.117 0.065 0.000 1.091 79 I CA 1.393 62.745 61.300 0.087 0.000 1.368 79 I CB -0.492 37.488 38.000 -0.034 0.000 1.058 79 I HN 0.146 nan 8.210 nan 0.000 0.410 80 I N 0.419 121.048 120.570 0.098 0.000 2.163 80 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 80 I C 2.660 178.836 176.117 0.099 0.000 1.085 80 I CA 1.546 62.942 61.300 0.160 0.000 1.347 80 I CB -0.395 37.703 38.000 0.163 0.000 1.044 80 I HN 0.325 nan 8.210 nan 0.000 0.408 81 Q N -0.218 119.577 119.800 -0.008 0.000 2.077 81 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 81 Q C 2.190 178.012 176.000 -0.297 0.000 0.989 81 Q CA 2.093 57.799 55.803 -0.161 0.000 0.853 81 Q CB -0.241 28.351 28.738 -0.243 0.000 0.907 81 Q HN 0.606 nan 8.270 nan 0.000 0.418 82 H N -0.036 118.835 119.070 -0.331 0.000 2.363 82 H HA -0.028 4.527 4.556 -0.001 0.000 0.301 82 H C 1.843 176.932 175.328 -0.400 0.000 1.074 82 H CA 1.245 57.057 56.048 -0.393 0.000 1.354 82 H CB 0.179 29.673 29.762 -0.447 0.000 1.397 82 H HN 0.271 nan 8.280 nan 0.000 0.516 83 E N 0.172 120.305 120.200 -0.111 0.000 2.107 83 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 83 E C 2.391 179.005 176.600 0.024 0.000 0.982 83 E CA 0.641 57.000 56.400 -0.069 0.000 0.809 83 E CB -0.046 29.832 29.700 0.296 0.000 0.756 83 E HN 0.465 nan 8.360 nan 0.000 0.459 84 A N 1.953 124.809 122.820 0.061 0.000 1.933 84 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 84 A C 2.139 179.518 177.584 -0.342 0.000 1.175 84 A CA 1.506 53.384 52.037 -0.265 0.000 0.628 84 A CB -0.450 18.412 19.000 -0.230 0.000 0.814 84 A HN 0.079 nan 8.150 nan 0.000 0.444 85 R N -0.668 119.611 120.500 -0.367 0.000 2.061 85 R HA -0.037 4.302 4.340 -0.000 0.000 0.230 85 R C 2.247 178.062 176.300 -0.809 0.000 1.140 85 R CA 1.455 57.264 56.100 -0.484 0.000 0.940 85 R CB -0.224 29.798 30.300 -0.463 0.000 0.839 85 R HN 0.452 nan 8.270 nan 0.000 0.429 86 R N -1.352 118.617 120.500 -0.885 0.000 2.210 86 R HA 0.001 4.341 4.340 -0.000 0.000 0.203 86 R C 1.317 177.318 176.300 -0.498 0.000 1.010 86 R CA 0.638 56.071 56.100 -1.111 0.000 1.008 86 R CB 0.287 30.052 30.300 -0.893 0.000 0.923 86 R HN 0.327 nan 8.270 nan 0.000 0.469 87 Y N -1.156 118.981 120.300 -0.272 0.000 2.535 87 Y HA 0.105 4.655 4.550 -0.001 0.000 0.266 87 Y C 1.599 177.440 175.900 -0.099 0.000 1.088 87 Y CA -0.395 57.645 58.100 -0.100 0.000 1.285 87 Y CB -0.106 38.371 38.460 0.028 0.000 1.166 87 Y HN -0.069 nan 8.280 nan 0.000 0.525 88 L N -0.058 121.131 121.223 -0.055 0.000 2.276 88 L HA 0.146 4.485 4.340 -0.000 0.000 0.194 88 L C 1.576 178.321 176.870 -0.208 0.000 1.099 88 L CA 1.619 56.372 54.840 -0.145 0.000 0.800 88 L CB -0.627 41.134 42.059 -0.496 0.000 0.994 88 L HN -0.133 nan 8.230 nan 0.000 0.475 89 D N -0.975 119.265 120.400 -0.266 0.000 2.097 89 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 89 D C 2.150 178.329 176.300 -0.202 0.000 0.989 89 D CA 1.454 55.335 54.000 -0.198 0.000 0.827 89 D CB -0.277 40.422 40.800 -0.168 0.000 0.966 89 D HN 0.256 nan 8.370 nan 0.000 0.456 90 Y N 1.514 121.508 120.300 -0.510 0.000 2.097 90 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 90 Y C 2.755 177.710 175.900 -1.576 0.000 1.152 90 Y CA 1.057 58.597 58.100 -0.933 0.000 1.136 90 Y CB -1.291 36.661 38.460 -0.846 0.000 0.975 90 Y HN 0.007 nan 8.280 nan 0.000 0.498 91 T N 0.676 114.624 114.554 -1.010 0.000 2.720 91 T HA -0.185 4.164 4.350 -0.000 0.000 0.268 91 T C 2.282 176.656 174.700 -0.543 0.000 1.037 91 T CA 1.477 63.023 62.100 -0.923 0.000 1.144 91 T CB -0.689 67.719 68.868 -0.767 0.000 0.864 91 T HN 0.208 nan 8.240 nan 0.000 0.444 92 L N 0.301 121.359 121.223 -0.275 0.000 2.093 92 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 92 L C 2.883 179.690 176.870 -0.105 0.000 1.085 92 L CA 1.146 55.971 54.840 -0.026 0.000 0.755 92 L CB -0.429 41.675 42.059 0.073 0.000 0.904 92 L HN 0.152 nan 8.230 nan 0.000 0.435 93 R N -0.337 120.024 120.500 -0.232 0.000 2.091 93 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 93 R C 2.207 178.425 176.300 -0.135 0.000 1.136 93 R CA 1.845 57.844 56.100 -0.169 0.000 0.959 93 R CB -0.208 29.991 30.300 -0.167 0.000 0.856 93 R HN 0.307 nan 8.270 nan 0.000 0.437 94 W N 0.942 121.993 121.300 -0.415 0.000 2.358 94 W HA -0.075 4.585 4.660 -0.000 0.000 0.303 94 W C 2.207 178.405 176.519 -0.535 0.000 1.208 94 W CA 0.359 57.188 57.345 -0.860 0.000 1.274 94 W CB -1.123 27.392 29.460 -1.576 0.000 1.138 94 W HN 0.191 nan 8.180 nan 0.000 0.515 95 R N 1.048 121.490 120.500 -0.097 0.000 2.133 95 R HA -0.184 4.155 4.340 -0.000 0.000 0.247 95 R C 1.126 177.444 176.300 0.030 0.000 1.151 95 R CA 1.568 57.675 56.100 0.012 0.000 0.971 95 R CB -0.721 29.639 30.300 0.099 0.000 0.866 95 R HN 0.161 nan 8.270 nan 0.000 0.447 96 N N 0.255 118.970 118.700 0.025 0.000 2.336 96 N HA 0.015 4.754 4.740 -0.000 0.000 0.189 96 N C -0.232 175.316 175.510 0.064 0.000 1.113 96 N CA 0.039 53.113 53.050 0.039 0.000 0.858 96 N CB 0.472 38.979 38.487 0.032 0.000 0.970 96 N HN -0.057 nan 8.380 nan 0.000 0.471 97 V N 4.033 124.007 119.914 0.100 0.000 2.617 97 V HA 0.001 4.121 4.120 -0.000 0.000 0.304 97 V C -1.490 174.687 176.094 0.138 0.000 1.040 97 V CA -0.406 61.990 62.300 0.161 0.000 1.149 97 V CB 0.921 32.925 31.823 0.302 0.000 0.914 97 V HN 0.124 nan 8.190 nan 0.000 0.487 98 P HA 0.193 nan 4.420 nan 0.000 0.235 98 P C -0.446 176.903 177.300 0.081 0.000 1.725 98 P CA 0.025 63.173 63.100 0.080 0.000 0.894 98 P CB -0.026 31.719 31.700 0.075 0.000 1.704 99 K N -0.042 120.420 120.400 0.103 0.000 2.508 99 K HA 0.538 4.858 4.320 -0.000 0.000 0.260 99 K C -3.169 173.489 176.600 0.098 0.000 0.949 99 K CA -2.801 53.538 56.287 0.088 0.000 0.834 99 K CB 1.272 33.827 32.500 0.092 0.000 1.365 99 K HN -0.238 nan 8.250 nan 0.000 0.437 100 P HA -0.023 nan 4.420 nan 0.000 0.266 100 P C -0.869 176.485 177.300 0.091 0.000 1.195 100 P CA 0.013 63.154 63.100 0.068 0.000 0.768 100 P CB 0.611 32.333 31.700 0.036 0.000 0.838 101 S N 2.190 117.966 115.700 0.127 0.000 2.536 101 S HA 0.769 5.239 4.470 -0.000 0.000 0.287 101 S C -0.787 173.883 174.600 0.117 0.000 1.101 101 S CA -0.838 57.445 58.200 0.139 0.000 0.950 101 S CB 0.977 64.382 63.200 0.341 0.000 1.056 101 S HN 0.212 nan 8.310 nan 0.000 0.481 102 I N 1.743 122.355 120.570 0.070 0.000 2.478 102 I HA 0.600 4.770 4.170 -0.000 0.000 0.287 102 I C 0.005 176.162 176.117 0.067 0.000 1.042 102 I CA -0.961 60.376 61.300 0.062 0.000 1.067 102 I CB 1.929 39.944 38.000 0.025 0.000 1.233 102 I HN 0.908 nan 8.210 nan 0.000 0.431 103 A N 4.859 127.733 122.820 0.091 0.000 2.309 103 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 103 A C -0.053 177.542 177.584 0.018 0.000 1.165 103 A CA -0.412 51.673 52.037 0.080 0.000 0.821 103 A CB 0.801 19.847 19.000 0.077 0.000 1.102 103 A HN 0.804 nan 8.150 nan 0.000 0.500 104 A N 2.519 125.357 122.820 0.030 0.000 2.267 104 A HA 0.600 4.920 4.320 -0.000 0.000 0.315 104 A C -0.721 176.842 177.584 -0.036 0.000 1.297 104 A CA -0.390 51.652 52.037 0.008 0.000 0.865 104 A CB 0.539 19.561 19.000 0.037 0.000 1.165 104 A HN 0.975 nan 8.150 nan 0.000 0.513 105 V N 5.060 124.884 119.914 -0.150 0.000 2.350 105 V HA 0.446 4.566 4.120 -0.000 0.000 0.285 105 V C -0.298 175.708 176.094 -0.148 0.000 1.014 105 V CA -0.591 61.500 62.300 -0.348 0.000 0.831 105 V CB 1.337 32.838 31.823 -0.537 0.000 1.000 105 V HN 0.992 nan 8.190 nan 0.000 0.433 106 Q N 4.285 124.069 119.800 -0.026 0.000 2.301 106 Q HA 0.753 5.092 4.340 -0.000 0.000 0.267 106 Q C 0.513 176.507 176.000 -0.011 0.000 1.035 106 Q CA 0.289 56.079 55.803 -0.022 0.000 0.856 106 Q CB 1.985 30.729 28.738 0.010 0.000 1.337 106 Q HN 1.048 nan 8.270 nan 0.000 0.450 107 G N 2.557 111.338 108.800 -0.032 0.000 2.596 107 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.295 107 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.295 107 G C -0.576 174.348 174.900 0.041 0.000 1.240 107 G CA 0.225 45.363 45.100 0.064 0.000 0.985 107 G HN 0.759 nan 8.290 nan 0.000 0.555 108 R N -0.575 120.062 120.500 0.229 0.000 2.265 108 R HA 0.457 4.796 4.340 -0.000 0.000 0.314 108 R C -0.433 175.841 176.300 -0.043 0.000 1.053 108 R CA 0.099 56.175 56.100 -0.040 0.000 0.931 108 R CB 1.077 31.247 30.300 -0.217 0.000 1.024 108 R HN 0.621 nan 8.270 nan 0.000 0.457 109 C N 6.909 126.113 119.300 -0.160 0.000 2.335 109 C HA 0.527 4.987 4.460 -0.000 0.000 0.318 109 C C -0.409 174.540 174.990 -0.070 0.000 1.150 109 C CA -0.571 58.410 59.018 -0.060 0.000 1.466 109 C CB -0.840 26.780 27.740 -0.199 0.000 2.024 109 C HN 0.760 nan 8.230 nan 0.000 0.429 110 I N 6.273 126.806 120.570 -0.062 0.000 2.389 110 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 110 I C 1.037 177.086 176.117 -0.113 0.000 0.999 110 I CA 0.077 61.332 61.300 -0.075 0.000 1.129 110 I CB 1.730 39.682 38.000 -0.080 0.000 1.288 110 I HN 0.879 nan 8.210 nan 0.000 0.444 111 S N 4.390 120.025 115.700 -0.108 0.000 4.155 111 S HA -0.309 4.161 4.470 -0.000 0.000 0.542 111 S C 1.678 176.115 174.600 -0.273 0.000 1.863 111 S CA 1.698 59.817 58.200 -0.136 0.000 4.239 111 S CB -1.510 61.627 63.200 -0.106 0.000 0.331 111 S HN 1.026 nan 8.310 nan 0.000 0.461 112 G N 1.359 109.876 108.800 -0.472 0.000 2.462 112 G HA2 0.047 4.006 3.960 -0.000 0.000 0.220 112 G HA3 0.047 4.006 3.960 -0.000 0.000 0.220 112 G C 1.375 176.097 174.900 -0.297 0.000 1.121 112 G CA 1.511 46.169 45.100 -0.737 0.000 0.758 112 G HN 1.139 nan 8.290 nan 0.000 0.559 113 G N 1.103 109.792 108.800 -0.185 0.000 2.469 113 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 113 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 113 G C 1.738 176.636 174.900 -0.003 0.000 1.136 113 G CA 0.833 45.926 45.100 -0.011 0.000 0.759 113 G HN 0.466 nan 8.290 nan 0.000 0.562 114 L N -0.485 120.568 121.223 -0.284 0.000 2.191 114 L HA -0.023 4.316 4.340 -0.000 0.000 0.212 114 L C 2.486 179.079 176.870 -0.461 0.000 1.103 114 L CA 0.137 54.536 54.840 -0.735 0.000 0.769 114 L CB -0.283 40.894 42.059 -1.471 0.000 0.908 114 L HN 0.128 nan 8.230 nan 0.000 0.438 115 L N -0.779 120.358 121.223 -0.144 0.000 2.465 115 L HA -0.106 4.233 4.340 -0.000 0.000 0.224 115 L C 2.037 179.032 176.870 0.208 0.000 1.145 115 L CA 1.383 56.252 54.840 0.048 0.000 0.834 115 L CB -0.416 41.698 42.059 0.092 0.000 0.944 115 L HN 0.208 nan 8.230 nan 0.000 0.451 116 L N -1.996 119.383 121.223 0.261 0.000 2.298 116 L HA -0.048 4.291 4.340 -0.000 0.000 0.209 116 L C 2.384 179.515 176.870 0.436 0.000 1.084 116 L CA 0.677 55.760 54.840 0.406 0.000 0.816 116 L CB -0.546 41.716 42.059 0.338 0.000 0.967 116 L HN 0.433 nan 8.230 nan 0.000 0.460 117 C N -2.981 116.518 119.300 0.331 0.000 2.518 117 C HA 0.093 4.552 4.460 -0.000 0.000 0.283 117 C C 2.416 177.585 174.990 0.299 0.000 1.351 117 C CA -0.777 58.386 59.018 0.243 0.000 1.745 117 C CB -1.047 26.683 27.740 -0.017 0.000 2.107 117 C HN 0.543 nan 8.230 nan 0.000 0.502 118 W N 2.840 124.233 121.300 0.155 0.000 2.321 118 W HA 0.023 4.682 4.660 -0.001 0.000 0.306 118 W C -0.315 176.291 176.519 0.146 0.000 1.217 118 W CA 1.635 59.065 57.345 0.141 0.000 1.257 118 W CB -2.233 27.347 29.460 0.201 0.000 1.145 118 W HN 0.398 nan 8.180 nan 0.000 0.509 119 P HA -0.049 nan 4.420 nan 0.000 0.230 119 P C 0.619 178.047 177.300 0.214 0.000 1.158 119 P CA 0.732 63.957 63.100 0.209 0.000 0.769 119 P CB -0.383 31.377 31.700 0.099 0.000 0.807 120 C N 1.603 121.084 119.300 0.302 0.000 2.689 120 C HA 0.075 4.534 4.460 -0.000 0.000 0.409 120 C C 2.156 177.262 174.990 0.193 0.000 1.293 120 C CA -0.173 59.031 59.018 0.310 0.000 2.136 120 C CB -0.153 27.774 27.740 0.311 0.000 2.719 120 C HN 0.300 nan 8.230 nan 0.000 0.644 121 D N 0.528 121.023 120.400 0.158 0.000 2.123 121 D HA 0.021 4.661 4.640 -0.000 0.000 0.200 121 D C 0.345 176.684 176.300 0.066 0.000 0.976 121 D CA 1.391 55.442 54.000 0.085 0.000 0.831 121 D CB 0.142 40.984 40.800 0.070 0.000 0.974 121 D HN 0.479 nan 8.370 nan 0.000 0.469 122 L N 0.355 121.624 121.223 0.077 0.000 2.354 122 L HA 0.528 4.868 4.340 -0.000 0.000 0.264 122 L C -0.498 176.411 176.870 0.064 0.000 1.008 122 L CA -0.730 54.142 54.840 0.054 0.000 0.819 122 L CB 2.824 44.905 42.059 0.038 0.000 1.339 122 L HN -0.260 nan 8.230 nan 0.000 0.420 123 I N 2.760 123.359 120.570 0.048 0.000 2.478 123 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 123 I C -1.192 174.945 176.117 0.034 0.000 1.042 123 I CA -0.526 60.800 61.300 0.044 0.000 1.067 123 I CB 2.233 40.262 38.000 0.049 0.000 1.233 123 I HN 0.257 nan 8.210 nan 0.000 0.431 124 L N 5.935 127.175 121.223 0.029 0.000 2.307 124 L HA 0.772 5.112 4.340 -0.000 0.000 0.284 124 L C 0.075 176.966 176.870 0.036 0.000 1.023 124 L CA -0.139 54.718 54.840 0.029 0.000 0.810 124 L CB 1.684 43.754 42.059 0.018 0.000 1.231 124 L HN 0.677 nan 8.230 nan 0.000 0.423 125 A N 1.722 124.579 122.820 0.061 0.000 2.365 125 A HA 0.767 5.086 4.320 -0.000 0.000 0.318 125 A C -0.145 177.463 177.584 0.039 0.000 1.091 125 A CA -0.487 51.594 52.037 0.073 0.000 0.763 125 A CB 1.272 20.403 19.000 0.218 0.000 1.248 125 A HN 0.705 nan 8.150 nan 0.000 0.442 126 S N 0.790 116.493 115.700 0.006 0.000 2.593 126 S HA 0.215 4.684 4.470 -0.000 0.000 0.269 126 S C 0.546 175.154 174.600 0.013 0.000 1.334 126 S CA 0.347 58.549 58.200 0.003 0.000 1.015 126 S CB 0.657 63.850 63.200 -0.012 0.000 0.912 126 S HN 0.745 nan 8.310 nan 0.000 0.541 127 D N 0.376 120.784 120.400 0.014 0.000 2.265 127 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 127 D C 0.897 177.206 176.300 0.015 0.000 0.977 127 D CA 1.291 55.303 54.000 0.021 0.000 0.871 127 D CB -0.485 40.325 40.800 0.017 0.000 0.925 127 D HN 0.746 nan 8.370 nan 0.000 0.485 128 D N 0.194 120.594 120.400 -0.001 0.000 2.328 128 D HA 0.151 4.790 4.640 -0.000 0.000 0.221 128 D C 0.506 176.788 176.300 -0.029 0.000 1.072 128 D CA -0.286 53.710 54.000 -0.007 0.000 0.850 128 D CB -0.511 40.283 40.800 -0.010 0.000 0.922 128 D HN 0.291 nan 8.370 nan 0.000 0.516 129 A N 0.454 123.240 122.820 -0.058 0.000 2.483 129 A HA 0.478 4.798 4.320 -0.000 0.000 0.238 129 A C -0.204 177.266 177.584 -0.189 0.000 1.070 129 A CA -0.052 51.872 52.037 -0.188 0.000 0.770 129 A CB 0.119 18.950 19.000 -0.282 0.000 1.008 129 A HN 0.369 nan 8.150 nan 0.000 0.497 130 L N 1.789 122.824 121.223 -0.314 0.000 2.439 130 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 130 L C -1.409 175.288 176.870 -0.289 0.000 0.972 130 L CA -0.118 54.624 54.840 -0.163 0.000 0.836 130 L CB 1.705 43.729 42.059 -0.058 0.000 1.255 130 L HN 0.694 nan 8.230 nan 0.000 0.404 131 F N 1.485 121.430 119.950 -0.009 0.000 2.436 131 F HA 0.707 5.234 4.527 -0.001 0.000 0.340 131 F C 0.507 176.299 175.800 -0.013 0.000 1.113 131 F CA -0.422 57.559 58.000 -0.031 0.000 1.022 131 F CB 2.183 41.165 39.000 -0.031 0.000 1.128 131 F HN 0.440 nan 8.300 nan 0.000 0.466 132 S N 0.674 116.450 115.700 0.126 0.000 2.625 132 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 132 S C -1.843 172.799 174.600 0.071 0.000 1.161 132 S CA -0.849 57.408 58.200 0.096 0.000 0.820 132 S CB 2.359 65.593 63.200 0.055 0.000 1.137 132 S HN 0.521 nan 8.310 nan 0.000 0.470 133 D N 1.115 121.579 120.400 0.107 0.000 2.472 133 D HA 0.387 5.027 4.640 -0.000 0.000 0.248 133 D C -2.493 173.875 176.300 0.114 0.000 1.271 133 D CA -1.503 52.571 54.000 0.123 0.000 0.888 133 D CB 1.497 42.459 40.800 0.270 0.000 1.337 133 D HN 0.310 nan 8.370 nan 0.000 0.526 134 P HA 0.071 nan 4.420 nan 0.000 0.249 134 P C 1.075 178.408 177.300 0.055 0.000 1.583 134 P CA -0.214 62.924 63.100 0.063 0.000 0.988 134 P CB 0.669 32.394 31.700 0.041 0.000 1.530 135 V N 0.554 120.507 119.914 0.065 0.000 3.078 135 V HA -0.154 3.965 4.120 -0.000 0.000 0.265 135 V C 2.334 178.446 176.094 0.031 0.000 1.122 135 V CA 1.770 64.100 62.300 0.051 0.000 1.141 135 V CB -0.983 30.886 31.823 0.076 0.000 0.735 135 V HN 0.170 nan 8.190 nan 0.000 0.498 136 A N -0.131 122.715 122.820 0.044 0.000 1.986 136 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 136 A C 2.098 179.692 177.584 0.015 0.000 1.171 136 A CA 2.064 54.120 52.037 0.032 0.000 0.640 136 A CB -0.534 18.508 19.000 0.069 0.000 0.811 136 A HN 0.567 nan 8.150 nan 0.000 0.451 137 L N -1.625 119.612 121.223 0.023 0.000 2.129 137 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 137 L C 2.503 179.378 176.870 0.008 0.000 1.087 137 L CA 1.498 56.347 54.840 0.015 0.000 0.757 137 L CB -0.359 41.712 42.059 0.020 0.000 0.896 137 L HN 0.449 nan 8.230 nan 0.000 0.434 138 M N -1.340 118.264 119.600 0.006 0.000 2.495 138 M HA 0.137 4.617 4.480 -0.000 0.000 0.237 138 M C 1.169 177.456 176.300 -0.022 0.000 1.131 138 M CA 0.686 55.988 55.300 0.004 0.000 1.032 138 M CB 0.537 33.149 32.600 0.020 0.000 1.513 138 M HN 0.377 nan 8.290 nan 0.000 0.488 139 G N 1.221 109.999 108.800 -0.036 0.000 2.131 139 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.223 139 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.223 139 G C -0.195 174.636 174.900 -0.115 0.000 0.990 139 G CA -0.517 44.547 45.100 -0.060 0.000 0.671 139 G HN 0.335 nan 8.290 nan 0.000 0.521 140 I N 0.710 121.201 120.570 -0.131 0.000 2.474 140 I HA 0.544 4.714 4.170 -0.000 0.000 0.294 140 I C 1.152 177.200 176.117 -0.114 0.000 1.005 140 I CA -0.668 60.493 61.300 -0.232 0.000 1.113 140 I CB 1.301 39.091 38.000 -0.350 0.000 1.289 140 I HN 0.124 nan 8.210 nan 0.000 0.436 141 G N 3.904 112.636 108.800 -0.112 0.000 3.197 141 G HA2 0.463 4.422 3.960 -0.000 0.000 0.257 141 G HA3 0.463 4.422 3.960 -0.000 0.000 0.257 141 G C 0.695 175.621 174.900 0.043 0.000 0.835 141 G CA 0.335 45.425 45.100 -0.016 0.000 2.001 141 G HN 1.169 nan 8.290 nan 0.000 0.625 142 G N -0.977 107.868 108.800 0.074 0.000 2.758 142 G HA2 0.129 4.089 3.960 -0.000 0.000 0.686 142 G HA3 0.129 4.089 3.960 -0.000 0.000 0.686 142 G C 0.219 175.323 174.900 0.340 0.000 1.389 142 G CA -0.411 44.772 45.100 0.137 0.000 0.845 142 G HN 1.536 nan 8.290 nan 0.000 0.572 143 V N -1.466 118.693 119.914 0.407 0.000 3.611 143 V HA 0.549 4.669 4.120 -0.000 0.000 0.296 143 V C 1.588 177.833 176.094 0.251 0.000 1.091 143 V CA 1.306 63.813 62.300 0.345 0.000 1.103 143 V CB 0.711 32.661 31.823 0.212 0.000 1.157 143 V HN 0.886 nan 8.190 nan 0.000 0.471 144 E N -0.397 119.778 120.200 -0.042 0.000 2.208 144 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 144 E C 0.134 176.909 176.600 0.291 0.000 0.988 144 E CA 1.226 57.515 56.400 -0.184 0.000 0.828 144 E CB -0.145 29.554 29.700 -0.003 0.000 0.763 144 E HN 0.766 nan 8.360 nan 0.000 0.478 145 Y N 0.503 120.948 120.300 0.242 0.000 2.478 145 Y HA 0.237 4.787 4.550 -0.000 0.000 0.329 145 Y C -0.799 175.342 175.900 0.401 0.000 0.967 145 Y CA -1.094 57.165 58.100 0.264 0.000 1.255 145 Y CB 0.353 38.962 38.460 0.249 0.000 1.103 145 Y HN -0.086 nan 8.280 nan 0.000 0.497 146 H N 4.554 123.686 119.070 0.103 0.000 2.923 146 H HA 0.260 4.816 4.556 -0.000 0.000 0.251 146 H C 1.226 176.611 175.328 0.095 0.000 1.741 146 H CA 0.469 56.676 56.048 0.264 0.000 1.387 146 H CB 0.169 30.016 29.762 0.143 0.000 1.740 146 H HN 0.968 nan 8.280 nan 0.000 0.544 147 G N 1.316 109.974 108.800 -0.236 0.000 2.534 147 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 147 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 147 G C 0.996 175.399 174.900 -0.828 0.000 1.128 147 G CA 0.220 44.858 45.100 -0.769 0.000 0.784 147 G HN 0.589 nan 8.290 nan 0.000 0.542 148 H N 0.736 119.283 119.070 -0.871 0.000 2.265 148 H HA -0.081 4.475 4.556 -0.000 0.000 0.295 148 H C 2.811 177.952 175.328 -0.312 0.000 1.084 148 H CA 1.927 57.672 56.048 -0.505 0.000 1.261 148 H CB -0.868 28.634 29.762 -0.433 0.000 1.360 148 H HN 0.225 nan 8.280 nan 0.000 0.487 149 T N -0.024 114.473 114.554 -0.095 0.000 2.746 149 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 149 T C 1.613 176.179 174.700 -0.223 0.000 1.039 149 T CA 1.464 63.498 62.100 -0.109 0.000 1.142 149 T CB -0.471 68.334 68.868 -0.106 0.000 0.866 149 T HN 0.424 nan 8.240 nan 0.000 0.444 150 W N 1.722 122.971 121.300 -0.086 0.000 2.355 150 W HA -0.006 4.654 4.660 -0.001 0.000 0.309 150 W C 2.547 178.963 176.519 -0.173 0.000 1.206 150 W CA 0.447 57.735 57.345 -0.096 0.000 1.284 150 W CB -0.209 29.227 29.460 -0.040 0.000 1.145 150 W HN 0.177 nan 8.180 nan 0.000 0.502 151 E N -0.231 119.925 120.200 -0.073 0.000 2.170 151 E HA -0.008 4.341 4.350 -0.000 0.000 0.191 151 E C 2.019 178.568 176.600 -0.085 0.000 0.981 151 E CA 0.994 57.302 56.400 -0.153 0.000 0.830 151 E CB -0.330 29.149 29.700 -0.368 0.000 0.775 151 E HN 0.377 nan 8.360 nan 0.000 0.470 152 L N -0.830 120.349 121.223 -0.074 0.000 2.672 152 L HA 0.284 4.623 4.340 -0.000 0.000 0.236 152 L C 0.860 177.700 176.870 -0.051 0.000 1.092 152 L CA 0.185 54.998 54.840 -0.044 0.000 0.887 152 L CB 0.495 42.549 42.059 -0.009 0.000 1.168 152 L HN 0.049 nan 8.230 nan 0.000 0.502 153 G N 1.115 109.870 108.800 -0.074 0.000 2.733 153 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 153 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 153 G C -2.266 172.579 174.900 -0.091 0.000 1.373 153 G CA -0.358 44.687 45.100 -0.091 0.000 0.838 153 G HN -0.024 nan 8.290 nan 0.000 0.588 154 P HA -0.077 nan 4.420 nan 0.000 0.217 154 P C 1.691 178.930 177.300 -0.102 0.000 1.151 154 P CA 1.140 64.178 63.100 -0.104 0.000 0.828 154 P CB 0.103 31.735 31.700 -0.113 0.000 0.788 155 R N -0.021 120.429 120.500 -0.084 0.000 2.073 155 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 155 R C 2.420 178.666 176.300 -0.089 0.000 1.120 155 R CA 1.197 57.247 56.100 -0.082 0.000 0.967 155 R CB -0.407 29.863 30.300 -0.050 0.000 0.862 155 R HN 0.043 nan 8.270 nan 0.000 0.436 156 K N 1.004 121.366 120.400 -0.063 0.000 2.103 156 K HA 0.005 4.324 4.320 -0.000 0.000 0.204 156 K C 1.824 178.396 176.600 -0.047 0.000 1.052 156 K CA 1.355 57.616 56.287 -0.042 0.000 0.945 156 K CB -0.205 32.283 32.500 -0.020 0.000 0.722 156 K HN 0.135 nan 8.250 nan 0.000 0.443 157 A N 0.968 123.756 122.820 -0.054 0.000 1.877 157 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 157 A C 1.946 179.439 177.584 -0.151 0.000 1.186 157 A CA 1.859 53.880 52.037 -0.027 0.000 0.620 157 A CB -0.454 18.545 19.000 -0.001 0.000 0.822 157 A HN 0.331 nan 8.150 nan 0.000 0.443 158 K N -0.576 119.643 120.400 -0.302 0.000 2.057 158 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 158 K C 2.157 178.326 176.600 -0.718 0.000 1.049 158 K CA 1.538 57.382 56.287 -0.739 0.000 0.931 158 K CB -0.170 31.846 32.500 -0.807 0.000 0.714 158 K HN 0.712 nan 8.250 nan 0.000 0.440 159 E N 1.403 121.415 120.200 -0.313 0.000 2.058 159 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 159 E C 2.053 178.634 176.600 -0.032 0.000 0.997 159 E CA 1.599 57.932 56.400 -0.113 0.000 0.801 159 E CB -0.145 29.534 29.700 -0.035 0.000 0.746 159 E HN 0.457 nan 8.360 nan 0.000 0.450 160 I N -1.551 119.009 120.570 -0.018 0.000 2.546 160 I HA -0.144 4.026 4.170 -0.000 0.000 0.255 160 I C 2.054 178.214 176.117 0.072 0.000 1.163 160 I CA 0.877 62.209 61.300 0.054 0.000 1.457 160 I CB -0.161 37.897 38.000 0.097 0.000 1.092 160 I HN 0.068 nan 8.210 nan 0.000 0.434 161 L N -0.288 120.943 121.223 0.014 0.000 2.131 161 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 161 L C 2.439 179.433 176.870 0.208 0.000 1.087 161 L CA 0.759 55.641 54.840 0.070 0.000 0.767 161 L CB -0.531 41.525 42.059 -0.006 0.000 0.917 161 L HN 0.166 nan 8.230 nan 0.000 0.441 162 F N 0.370 120.337 119.950 0.029 0.000 2.186 162 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 162 F C 2.819 178.631 175.800 0.019 0.000 1.090 162 F CA 1.599 59.610 58.000 0.017 0.000 1.307 162 F CB -1.471 37.537 39.000 0.013 0.000 1.019 162 F HN 0.218 nan 8.300 nan 0.000 0.489 163 T N -4.180 110.503 114.554 0.215 0.000 3.040 163 T HA 0.376 4.725 4.350 -0.000 0.000 0.252 163 T C 1.847 176.605 174.700 0.096 0.000 1.064 163 T CA 0.726 62.904 62.100 0.130 0.000 1.110 163 T CB 0.028 68.958 68.868 0.104 0.000 0.921 163 T HN 0.376 nan 8.240 nan 0.000 0.480 164 G N 2.688 111.548 108.800 0.099 0.000 2.159 164 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.256 164 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.256 164 G C 0.207 175.147 174.900 0.066 0.000 0.977 164 G CA 0.285 45.432 45.100 0.078 0.000 0.652 164 G HN 1.040 nan 8.290 nan 0.000 0.531 165 R N -0.013 120.528 120.500 0.069 0.000 2.649 165 R HA 0.749 5.088 4.340 -0.000 0.000 0.270 165 R C 0.396 176.737 176.300 0.068 0.000 1.105 165 R CA 0.095 56.231 56.100 0.060 0.000 1.193 165 R CB 0.745 31.079 30.300 0.057 0.000 1.120 165 R HN 0.897 nan 8.270 nan 0.000 0.561 166 A N 2.385 125.243 122.820 0.063 0.000 2.306 166 A HA 0.474 4.794 4.320 -0.000 0.000 0.314 166 A C -0.380 177.262 177.584 0.096 0.000 1.164 166 A CA -1.019 51.064 52.037 0.077 0.000 0.822 166 A CB 0.738 19.767 19.000 0.048 0.000 1.130 166 A HN 0.629 nan 8.150 nan 0.000 0.496 167 L N 2.117 123.427 121.223 0.145 0.000 2.307 167 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 167 L C 1.117 178.105 176.870 0.197 0.000 1.051 167 L CA -0.638 54.295 54.840 0.156 0.000 0.804 167 L CB 1.612 43.771 42.059 0.166 0.000 1.197 167 L HN 0.939 nan 8.230 nan 0.000 0.431 168 T N -0.579 114.059 114.554 0.140 0.000 2.813 168 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 168 T C 1.291 176.110 174.700 0.199 0.000 1.036 168 T CA -0.091 62.089 62.100 0.133 0.000 1.044 168 T CB 1.438 70.355 68.868 0.082 0.000 0.993 168 T HN 0.660 nan 8.240 nan 0.000 0.535 169 A N 1.030 123.966 122.820 0.194 0.000 1.917 169 A HA 0.012 4.331 4.320 -0.000 0.000 0.219 169 A C 2.628 180.292 177.584 0.132 0.000 1.182 169 A CA 2.289 54.467 52.037 0.235 0.000 0.633 169 A CB -1.821 17.275 19.000 0.160 0.000 0.819 169 A HN 1.172 nan 8.150 nan 0.000 0.448 170 E N 0.083 120.335 120.200 0.087 0.000 2.106 170 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 170 E C 1.743 178.368 176.600 0.042 0.000 0.984 170 E CA 1.407 57.839 56.400 0.053 0.000 0.806 170 E CB -0.752 28.973 29.700 0.041 0.000 0.750 170 E HN 0.856 nan 8.360 nan 0.000 0.458 171 E N 0.009 120.240 120.200 0.052 0.000 2.110 171 E HA -0.011 4.338 4.350 -0.000 0.000 0.193 171 E C 2.462 179.071 176.600 0.015 0.000 0.988 171 E CA 0.891 57.313 56.400 0.037 0.000 0.804 171 E CB -0.174 29.555 29.700 0.048 0.000 0.745 171 E HN 0.531 nan 8.360 nan 0.000 0.458 172 A N 1.515 124.343 122.820 0.012 0.000 1.933 172 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 172 A C 2.146 179.688 177.584 -0.070 0.000 1.175 172 A CA 1.273 53.258 52.037 -0.086 0.000 0.628 172 A CB -0.311 18.532 19.000 -0.263 0.000 0.814 172 A HN 0.132 nan 8.150 nan 0.000 0.444 173 E N 0.396 120.582 120.200 -0.023 0.000 2.106 173 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 173 E C 2.124 178.716 176.600 -0.013 0.000 0.984 173 E CA 0.891 57.283 56.400 -0.014 0.000 0.806 173 E CB -0.223 29.483 29.700 0.009 0.000 0.750 173 E HN 0.625 nan 8.360 nan 0.000 0.458 174 R N -0.188 120.308 120.500 -0.007 0.000 2.189 174 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 174 R C 2.367 178.658 176.300 -0.015 0.000 1.092 174 R CA 1.608 57.704 56.100 -0.007 0.000 0.989 174 R CB -0.272 30.028 30.300 0.000 0.000 0.876 174 R HN 0.234 nan 8.270 nan 0.000 0.457 175 T N -3.608 110.932 114.554 -0.024 0.000 3.081 175 T HA 0.142 4.492 4.350 -0.000 0.000 0.255 175 T C 1.382 176.062 174.700 -0.033 0.000 1.113 175 T CA 0.711 62.794 62.100 -0.029 0.000 1.082 175 T CB 0.661 69.507 68.868 -0.036 0.000 0.939 175 T HN 0.374 nan 8.240 nan 0.000 0.506 176 G N 1.120 109.900 108.800 -0.033 0.000 2.175 176 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 176 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 176 G C 0.638 175.512 174.900 -0.042 0.000 0.982 176 G CA 0.476 45.557 45.100 -0.031 0.000 0.641 176 G HN 0.538 nan 8.290 nan 0.000 0.527 177 M N 0.012 119.574 119.600 -0.064 0.000 2.229 177 M HA 0.241 4.721 4.480 -0.000 0.000 0.264 177 M C 0.600 176.850 176.300 -0.084 0.000 1.063 177 M CA 1.510 56.762 55.300 -0.079 0.000 1.114 177 M CB 0.162 32.689 32.600 -0.123 0.000 1.387 177 M HN 0.059 nan 8.290 nan 0.000 0.420 178 V N 1.525 121.383 119.914 -0.092 0.000 2.459 178 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 178 V C 0.250 176.334 176.094 -0.016 0.000 1.029 178 V CA -0.477 61.791 62.300 -0.053 0.000 0.874 178 V CB 1.552 33.348 31.823 -0.046 0.000 0.985 178 V HN 0.357 nan 8.190 nan 0.000 0.438 179 N N 2.760 121.460 118.700 0.001 0.000 2.171 179 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 179 N C 0.718 176.233 175.510 0.008 0.000 1.021 179 N CA 0.952 54.005 53.050 0.005 0.000 0.854 179 N CB 0.171 38.664 38.487 0.010 0.000 0.994 179 N HN 0.570 nan 8.380 nan 0.000 0.426 180 R N -0.058 120.452 120.500 0.016 0.000 2.594 180 R HA 0.363 4.702 4.340 -0.000 0.000 0.265 180 R C -2.045 174.272 176.300 0.029 0.000 1.070 180 R CA -0.440 55.671 56.100 0.018 0.000 0.909 180 R CB 1.377 31.686 30.300 0.014 0.000 1.243 180 R HN -0.193 nan 8.270 nan 0.000 0.455 181 V N 4.542 124.473 119.914 0.030 0.000 2.427 181 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 181 V C 0.076 176.185 176.094 0.024 0.000 1.034 181 V CA -0.540 61.782 62.300 0.036 0.000 0.893 181 V CB 1.401 33.249 31.823 0.040 0.000 0.982 181 V HN 0.564 nan 8.190 nan 0.000 0.452 182 V N 2.062 121.989 119.914 0.022 0.000 3.102 182 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 182 V C 0.143 176.243 176.094 0.010 0.000 1.135 182 V CA -0.950 61.358 62.300 0.013 0.000 1.022 182 V CB 1.871 33.700 31.823 0.010 0.000 1.056 182 V HN 1.134 nan 8.190 nan 0.000 0.436 183 A N 1.977 124.800 122.820 0.006 0.000 2.511 183 A HA 0.449 4.768 4.320 -0.000 0.000 0.242 183 A C 1.243 178.826 177.584 -0.001 0.000 1.069 183 A CA 0.530 52.569 52.037 0.003 0.000 0.763 183 A CB 0.095 19.096 19.000 0.001 0.000 1.001 183 A HN 1.240 nan 8.150 nan 0.000 0.498 184 R N 1.667 122.164 120.500 -0.005 0.000 2.113 184 R HA -0.215 4.125 4.340 -0.000 0.000 0.244 184 R C 1.432 177.726 176.300 -0.010 0.000 1.142 184 R CA 2.799 58.893 56.100 -0.010 0.000 0.953 184 R CB -0.457 29.833 30.300 -0.017 0.000 0.860 184 R HN 0.896 nan 8.270 nan 0.000 0.438 185 D N -0.545 119.849 120.400 -0.009 0.000 2.309 185 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 185 D C 0.636 176.932 176.300 -0.008 0.000 0.968 185 D CA 1.048 55.042 54.000 -0.010 0.000 0.882 185 D CB -0.112 40.682 40.800 -0.009 0.000 0.918 185 D HN 0.567 nan 8.370 nan 0.000 0.503 186 E N -0.511 119.686 120.200 -0.005 0.000 2.498 186 E HA 0.060 4.409 4.350 -0.000 0.000 0.203 186 E C 1.699 178.297 176.600 -0.003 0.000 1.013 186 E CA -0.391 56.007 56.400 -0.004 0.000 0.927 186 E CB 0.363 30.062 29.700 -0.003 0.000 1.012 186 E HN 0.053 nan 8.360 nan 0.000 0.482 187 L N 1.897 123.119 121.223 -0.002 0.000 1.989 187 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 187 L C 1.607 178.476 176.870 -0.001 0.000 1.071 187 L CA 2.014 56.854 54.840 0.000 0.000 0.749 187 L CB -0.288 41.772 42.059 0.002 0.000 0.890 187 L HN -0.012 nan 8.230 nan 0.000 0.431 188 D N -0.343 120.055 120.400 -0.003 0.000 2.117 188 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 188 D C 2.122 178.414 176.300 -0.012 0.000 0.987 188 D CA 1.596 55.591 54.000 -0.008 0.000 0.829 188 D CB -0.093 40.700 40.800 -0.011 0.000 0.961 188 D HN 0.520 nan 8.370 nan 0.000 0.460 189 A N 0.641 123.454 122.820 -0.011 0.000 1.897 189 A HA -0.167 4.152 4.320 -0.000 0.000 0.215 189 A C 2.119 179.697 177.584 -0.010 0.000 1.181 189 A CA 1.118 53.148 52.037 -0.012 0.000 0.620 189 A CB -0.461 18.532 19.000 -0.010 0.000 0.821 189 A HN 0.182 nan 8.150 nan 0.000 0.443 190 Q N -0.934 118.862 119.800 -0.006 0.000 2.172 190 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 190 Q C 2.061 178.058 176.000 -0.004 0.000 0.964 190 Q CA 1.703 57.504 55.803 -0.004 0.000 0.855 190 Q CB -0.241 28.496 28.738 -0.001 0.000 0.918 190 Q HN 0.668 nan 8.270 nan 0.000 0.444 191 T N 0.603 115.154 114.554 -0.005 0.000 2.777 191 T HA -0.160 4.189 4.350 -0.000 0.000 0.266 191 T C 1.733 176.425 174.700 -0.014 0.000 1.040 191 T CA 1.438 63.534 62.100 -0.006 0.000 1.141 191 T CB -0.127 68.738 68.868 -0.004 0.000 0.868 191 T HN 0.187 nan 8.240 nan 0.000 0.444 192 R N 1.378 121.867 120.500 -0.019 0.000 2.075 192 R HA -0.037 4.302 4.340 -0.000 0.000 0.232 192 R C 2.317 178.605 176.300 -0.021 0.000 1.126 192 R CA 1.793 57.878 56.100 -0.026 0.000 0.963 192 R CB -0.305 29.978 30.300 -0.028 0.000 0.858 192 R HN 0.508 nan 8.270 nan 0.000 0.435 193 E N -0.247 119.943 120.200 -0.015 0.000 2.077 193 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 193 E C 1.813 178.407 176.600 -0.009 0.000 0.989 193 E CA 1.260 57.653 56.400 -0.012 0.000 0.800 193 E CB -0.125 29.570 29.700 -0.009 0.000 0.746 193 E HN 0.320 nan 8.360 nan 0.000 0.452 194 L N 0.958 122.177 121.223 -0.008 0.000 2.046 194 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 194 L C 2.287 179.153 176.870 -0.006 0.000 1.077 194 L CA 2.207 57.044 54.840 -0.005 0.000 0.747 194 L CB -0.852 41.206 42.059 -0.001 0.000 0.896 194 L HN 0.175 nan 8.230 nan 0.000 0.432 195 A N -0.296 122.517 122.820 -0.011 0.000 1.883 195 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 195 A C 2.380 179.955 177.584 -0.016 0.000 1.186 195 A CA 2.618 54.646 52.037 -0.016 0.000 0.624 195 A CB -1.365 17.618 19.000 -0.028 0.000 0.822 195 A HN 0.558 nan 8.150 nan 0.000 0.444 196 E N -0.440 119.750 120.200 -0.017 0.000 2.085 196 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 196 E C 1.992 178.587 176.600 -0.009 0.000 0.994 196 E CA 2.107 58.498 56.400 -0.015 0.000 0.801 196 E CB -0.873 28.818 29.700 -0.016 0.000 0.743 196 E HN 0.831 nan 8.360 nan 0.000 0.453 197 Q N 0.176 119.972 119.800 -0.007 0.000 2.061 197 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 197 Q C 2.089 178.088 176.000 -0.002 0.000 0.984 197 Q CA 2.159 57.959 55.803 -0.004 0.000 0.846 197 Q CB -0.416 28.320 28.738 -0.003 0.000 0.902 197 Q HN 0.656 nan 8.270 nan 0.000 0.421 198 I N 0.431 121.000 120.570 -0.002 0.000 2.315 198 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 198 I C 2.093 178.212 176.117 0.002 0.000 1.117 198 I CA 0.905 62.206 61.300 0.001 0.000 1.404 198 I CB -0.441 37.560 38.000 0.002 0.000 1.071 198 I HN 0.353 nan 8.210 nan 0.000 0.419 199 A N 0.503 123.323 122.820 -0.000 0.000 2.209 199 A HA -0.129 4.191 4.320 -0.000 0.000 0.212 199 A C 2.225 179.811 177.584 0.004 0.000 1.158 199 A CA 1.625 53.663 52.037 0.001 0.000 0.742 199 A CB -0.979 18.017 19.000 -0.006 0.000 0.790 199 A HN 0.539 nan 8.150 nan 0.000 0.472 200 T N -2.982 111.574 114.554 0.003 0.000 3.085 200 T HA 0.186 4.535 4.350 -0.000 0.000 0.263 200 T C 0.911 175.617 174.700 0.010 0.000 1.127 200 T CA 0.113 62.216 62.100 0.005 0.000 1.103 200 T CB -0.322 68.547 68.868 0.003 0.000 0.921 200 T HN 0.207 nan 8.240 nan 0.000 0.510 201 M N 1.849 121.456 119.600 0.011 0.000 2.247 201 M HA 0.367 4.847 4.480 -0.000 0.000 0.326 201 M C -2.584 173.731 176.300 0.025 0.000 1.134 201 M CA -2.716 52.593 55.300 0.015 0.000 1.136 201 M CB -0.011 32.595 32.600 0.010 0.000 1.454 201 M HN -0.149 nan 8.290 nan 0.000 0.467 202 P HA 0.092 nan 4.420 nan 0.000 0.266 202 P C -1.984 175.355 177.300 0.066 0.000 1.215 202 P CA -0.712 62.421 63.100 0.055 0.000 0.763 202 P CB -0.096 31.643 31.700 0.066 0.000 0.806 203 P HA -0.187 nan 4.420 nan 0.000 0.216 203 P C 1.257 178.631 177.300 0.123 0.000 1.150 203 P CA 1.072 64.224 63.100 0.087 0.000 0.837 203 P CB -0.250 31.507 31.700 0.095 0.000 0.786 204 F N 0.668 120.626 119.950 0.013 0.000 2.234 204 F HA -0.056 4.470 4.527 -0.000 0.000 0.299 204 F C 2.188 177.994 175.800 0.011 0.000 1.087 204 F CA 1.061 59.069 58.000 0.012 0.000 1.340 204 F CB -0.882 38.124 39.000 0.010 0.000 1.031 204 F HN -0.137 nan 8.300 nan 0.000 0.500 205 A N 0.275 123.079 122.820 -0.027 0.000 1.898 205 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 205 A C 2.285 179.790 177.584 -0.131 0.000 1.181 205 A CA 1.656 53.631 52.037 -0.103 0.000 0.620 205 A CB -1.045 17.947 19.000 -0.013 0.000 0.819 205 A HN 0.438 nan 8.150 nan 0.000 0.442 206 L N -1.099 120.081 121.223 -0.073 0.000 2.056 206 L HA -0.154 4.185 4.340 -0.000 0.000 0.207 206 L C 2.759 179.576 176.870 -0.089 0.000 1.078 206 L CA 1.653 56.459 54.840 -0.057 0.000 0.749 206 L CB -0.508 41.543 42.059 -0.014 0.000 0.901 206 L HN 0.449 nan 8.230 nan 0.000 0.433 207 R N -0.113 120.317 120.500 -0.117 0.000 2.096 207 R HA -0.207 4.132 4.340 -0.000 0.000 0.240 207 R C 2.304 178.475 176.300 -0.215 0.000 1.139 207 R CA 1.592 57.611 56.100 -0.136 0.000 0.952 207 R CB -0.010 30.217 30.300 -0.122 0.000 0.854 207 R HN 0.353 nan 8.270 nan 0.000 0.436 208 Q N -0.519 119.058 119.800 -0.371 0.000 2.269 208 Q HA 0.041 4.381 4.340 -0.000 0.000 0.201 208 Q C 1.919 177.812 176.000 -0.178 0.000 0.946 208 Q CA 1.181 56.788 55.803 -0.328 0.000 0.877 208 Q CB 0.030 28.469 28.738 -0.498 0.000 0.963 208 Q HN 0.424 nan 8.270 nan 0.000 0.472 209 A N 1.484 124.217 122.820 -0.145 0.000 1.898 209 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 209 A C 2.163 179.705 177.584 -0.071 0.000 1.181 209 A CA 1.747 53.731 52.037 -0.088 0.000 0.620 209 A CB -0.385 18.576 19.000 -0.066 0.000 0.819 209 A HN 0.283 nan 8.150 nan 0.000 0.442 210 K N -0.419 119.940 120.400 -0.068 0.000 2.009 210 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 210 K C 2.344 178.910 176.600 -0.057 0.000 1.049 210 K CA 1.737 57.995 56.287 -0.048 0.000 0.929 210 K CB -0.229 32.255 32.500 -0.027 0.000 0.714 210 K HN 0.405 nan 8.250 nan 0.000 0.440 211 R N 0.097 120.556 120.500 -0.068 0.000 2.091 211 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 211 R C 2.147 178.411 176.300 -0.060 0.000 1.136 211 R CA 1.560 57.623 56.100 -0.062 0.000 0.959 211 R CB -0.380 29.877 30.300 -0.071 0.000 0.856 211 R HN 0.330 nan 8.270 nan 0.000 0.437 212 A N 0.026 122.807 122.820 -0.065 0.000 1.883 212 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 212 A C 2.266 179.820 177.584 -0.050 0.000 1.186 212 A CA 1.831 53.836 52.037 -0.053 0.000 0.624 212 A CB -0.623 18.346 19.000 -0.051 0.000 0.822 212 A HN 0.241 nan 8.150 nan 0.000 0.444 213 V N 0.645 120.525 119.914 -0.057 0.000 2.358 213 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 213 V C 2.241 178.278 176.094 -0.095 0.000 1.047 213 V CA 2.108 64.369 62.300 -0.066 0.000 1.035 213 V CB -0.973 30.811 31.823 -0.065 0.000 0.658 213 V HN 0.531 nan 8.190 nan 0.000 0.452 214 N N 0.025 118.664 118.700 -0.101 0.000 2.244 214 N HA -0.157 4.582 4.740 -0.000 0.000 0.183 214 N C 1.857 177.306 175.510 -0.102 0.000 1.016 214 N CA 1.172 54.141 53.050 -0.136 0.000 0.866 214 N CB -0.332 38.094 38.487 -0.102 0.000 0.980 214 N HN 0.521 nan 8.380 nan 0.000 0.430 215 Q N 0.425 120.187 119.800 -0.064 0.000 2.123 215 Q HA 0.035 4.375 4.340 -0.000 0.000 0.199 215 Q C 1.585 177.567 176.000 -0.030 0.000 0.966 215 Q CA 1.493 57.271 55.803 -0.041 0.000 0.845 215 Q CB -0.564 28.154 28.738 -0.033 0.000 0.907 215 Q HN 0.215 nan 8.270 nan 0.000 0.439 216 T N 1.003 115.537 114.554 -0.034 0.000 2.720 216 T HA -0.130 4.219 4.350 -0.000 0.000 0.268 216 T C 1.657 176.354 174.700 -0.005 0.000 1.037 216 T CA 1.479 63.571 62.100 -0.013 0.000 1.144 216 T CB -0.278 68.582 68.868 -0.013 0.000 0.864 216 T HN 0.239 nan 8.240 nan 0.000 0.444 217 L N 0.818 121.999 121.223 -0.069 0.000 2.017 217 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 217 L C 2.543 179.383 176.870 -0.051 0.000 1.073 217 L CA 1.239 56.002 54.840 -0.128 0.000 0.745 217 L CB -0.549 41.261 42.059 -0.416 0.000 0.894 217 L HN 0.177 nan 8.230 nan 0.000 0.432 218 D N -0.435 119.954 120.400 -0.019 0.000 2.144 218 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 218 D C 2.322 178.667 176.300 0.075 0.000 0.978 218 D CA 1.042 55.079 54.000 0.062 0.000 0.833 218 D CB -0.042 40.785 40.800 0.045 0.000 0.961 218 D HN 0.121 nan 8.370 nan 0.000 0.470 219 V N 0.998 120.944 119.914 0.053 0.000 2.427 219 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 219 V C 2.304 178.460 176.094 0.104 0.000 1.051 219 V CA 1.469 63.806 62.300 0.062 0.000 1.048 219 V CB -0.454 31.392 31.823 0.039 0.000 0.666 219 V HN 0.202 nan 8.190 nan 0.000 0.456 220 Q N -0.275 119.612 119.800 0.145 0.000 2.364 220 Q HA 0.086 4.425 4.340 -0.000 0.000 0.207 220 Q C 1.657 177.865 176.000 0.346 0.000 0.970 220 Q CA 0.932 56.877 55.803 0.237 0.000 0.888 220 Q CB 0.180 29.119 28.738 0.335 0.000 0.951 220 Q HN 0.764 nan 8.270 nan 0.000 0.469 221 G N -0.488 108.490 108.800 0.296 0.000 2.164 221 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.154 221 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.154 221 G C 0.213 175.283 174.900 0.283 0.000 1.014 221 G CA -0.050 45.229 45.100 0.299 0.000 0.683 221 G HN 0.353 nan 8.290 nan 0.000 0.500 222 F N 0.746 120.607 119.950 -0.149 0.000 2.069 222 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 222 F C 2.280 177.930 175.800 -0.250 0.000 1.113 222 F CA 2.494 60.123 58.000 -0.619 0.000 1.214 222 F CB -0.373 38.029 39.000 -0.997 0.000 0.978 222 F HN 0.266 nan 8.300 nan 0.000 0.474 223 Y N 0.644 120.836 120.300 -0.180 0.000 2.097 223 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 223 Y C 2.403 178.189 175.900 -0.191 0.000 1.152 223 Y CA 2.026 60.002 58.100 -0.206 0.000 1.136 223 Y CB -0.930 37.494 38.460 -0.061 0.000 0.975 223 Y HN 0.116 nan 8.280 nan 0.000 0.498 224 A N 0.511 123.349 122.820 0.029 0.000 1.908 224 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 224 A C 2.399 179.924 177.584 -0.098 0.000 1.181 224 A CA 2.076 54.106 52.037 -0.012 0.000 0.627 224 A CB -1.568 17.486 19.000 0.091 0.000 0.818 224 A HN 0.647 nan 8.150 nan 0.000 0.445 225 A N -0.139 122.651 122.820 -0.050 0.000 1.902 225 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 225 A C 2.044 179.541 177.584 -0.144 0.000 1.181 225 A CA 1.534 53.569 52.037 -0.004 0.000 0.623 225 A CB -0.480 18.695 19.000 0.293 0.000 0.818 225 A HN 0.416 nan 8.150 nan 0.000 0.443 226 I N 0.006 120.341 120.570 -0.392 0.000 2.179 226 I HA -0.230 3.939 4.170 -0.000 0.000 0.242 226 I C 2.598 178.545 176.117 -0.283 0.000 1.088 226 I CA 1.365 62.382 61.300 -0.473 0.000 1.357 226 I CB -1.301 36.189 38.000 -0.850 0.000 1.051 226 I HN 0.404 nan 8.210 nan 0.000 0.409 227 Q N -0.086 119.498 119.800 -0.359 0.000 2.084 227 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 227 Q C 2.421 178.388 176.000 -0.054 0.000 0.978 227 Q CA 1.670 57.325 55.803 -0.247 0.000 0.844 227 Q CB -0.647 27.882 28.738 -0.349 0.000 0.898 227 Q HN 0.389 nan 8.270 nan 0.000 0.426 228 S N 0.031 115.690 115.700 -0.069 0.000 2.356 228 S HA -0.096 4.373 4.470 -0.000 0.000 0.223 228 S C 2.005 176.604 174.600 -0.002 0.000 1.032 228 S CA 1.157 59.343 58.200 -0.023 0.000 1.005 228 S CB -0.019 63.160 63.200 -0.036 0.000 0.867 228 S HN 0.198 nan 8.310 nan 0.000 0.449 229 V N 1.488 121.390 119.914 -0.020 0.000 2.667 229 V HA -0.049 4.071 4.120 -0.000 0.000 0.252 229 V C 1.888 178.038 176.094 0.093 0.000 1.065 229 V CA 1.558 63.851 62.300 -0.012 0.000 1.083 229 V CB -0.951 30.822 31.823 -0.084 0.000 0.692 229 V HN 0.581 nan 8.190 nan 0.000 0.468 230 F N 1.828 121.767 119.950 -0.019 0.000 2.095 230 F HA -0.232 4.294 4.527 -0.000 0.000 0.298 230 F C 2.224 178.072 175.800 0.079 0.000 1.104 230 F CA 2.126 60.140 58.000 0.023 0.000 1.232 230 F CB -0.247 38.738 39.000 -0.025 0.000 0.987 230 F HN 0.239 nan 8.300 nan 0.000 0.475 231 D N 0.370 120.831 120.400 0.102 0.000 2.144 231 D HA -0.152 4.487 4.640 -0.000 0.000 0.200 231 D C 2.476 178.761 176.300 -0.026 0.000 0.978 231 D CA 1.574 55.587 54.000 0.021 0.000 0.833 231 D CB -0.311 40.530 40.800 0.069 0.000 0.961 231 D HN 0.374 nan 8.370 nan 0.000 0.470 232 I N 0.547 121.109 120.570 -0.013 0.000 2.179 232 I HA -0.288 3.881 4.170 -0.000 0.000 0.242 232 I C 2.477 178.567 176.117 -0.045 0.000 1.088 232 I CA 1.095 62.376 61.300 -0.032 0.000 1.357 232 I CB -0.314 37.660 38.000 -0.043 0.000 1.051 232 I HN 0.047 nan 8.210 nan 0.000 0.409 233 H N 0.843 119.832 119.070 -0.134 0.000 2.319 233 H HA -0.222 4.334 4.556 -0.000 0.000 0.297 233 H C 2.243 177.431 175.328 -0.233 0.000 1.097 233 H CA 1.760 57.705 56.048 -0.172 0.000 1.285 233 H CB 0.159 29.830 29.762 -0.152 0.000 1.368 233 H HN 0.201 nan 8.280 nan 0.000 0.495 234 Q N -0.278 119.465 119.800 -0.095 0.000 2.226 234 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 234 Q C 2.555 178.519 176.000 -0.060 0.000 0.975 234 Q CA 1.690 57.460 55.803 -0.056 0.000 0.866 234 Q CB -0.715 27.961 28.738 -0.104 0.000 0.915 234 Q HN 0.784 nan 8.270 nan 0.000 0.440 235 T N -2.431 112.074 114.554 -0.082 0.000 2.881 235 T HA -0.095 4.254 4.350 -0.000 0.000 0.270 235 T C 1.927 176.563 174.700 -0.107 0.000 1.068 235 T CA 1.330 63.390 62.100 -0.066 0.000 1.131 235 T CB -0.579 68.256 68.868 -0.054 0.000 0.871 235 T HN 0.295 nan 8.240 nan 0.000 0.479 236 G N 1.249 109.919 108.800 -0.216 0.000 2.491 236 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 236 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 236 G C 1.572 176.325 174.900 -0.244 0.000 1.180 236 G CA 0.958 45.880 45.100 -0.297 0.000 0.774 236 G HN 0.583 nan 8.290 nan 0.000 0.562 237 H N 0.744 119.730 119.070 -0.140 0.000 2.353 237 H HA -0.067 4.489 4.556 -0.001 0.000 0.300 237 H C 2.914 178.218 175.328 -0.039 0.000 1.090 237 H CA 1.246 57.251 56.048 -0.071 0.000 1.327 237 H CB -0.922 28.818 29.762 -0.038 0.000 1.383 237 H HN 0.363 nan 8.280 nan 0.000 0.508 238 G N 0.715 109.563 108.800 0.079 0.000 2.440 238 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 238 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 238 G C 1.823 176.734 174.900 0.017 0.000 1.154 238 G CA 1.159 46.284 45.100 0.041 0.000 0.767 238 G HN 0.414 nan 8.290 nan 0.000 0.552 239 N N 0.867 119.562 118.700 -0.008 0.000 2.106 239 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 239 N C 2.431 177.937 175.510 -0.006 0.000 1.029 239 N CA 1.678 54.719 53.050 -0.016 0.000 0.848 239 N CB -0.395 38.071 38.487 -0.036 0.000 1.007 239 N HN 0.235 nan 8.380 nan 0.000 0.423 240 A N 0.597 123.416 122.820 -0.001 0.000 1.908 240 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 240 A C 2.282 179.879 177.584 0.022 0.000 1.181 240 A CA 1.265 53.310 52.037 0.013 0.000 0.627 240 A CB -0.957 18.065 19.000 0.037 0.000 0.818 240 A HN 0.393 nan 8.150 nan 0.000 0.445 241 L N 0.347 121.590 121.223 0.033 0.000 2.083 241 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 241 L C 2.982 179.858 176.870 0.010 0.000 1.083 241 L CA 1.574 56.427 54.840 0.023 0.000 0.752 241 L CB -0.441 41.635 42.059 0.028 0.000 0.899 241 L HN 0.619 nan 8.230 nan 0.000 0.433 242 S N -1.416 114.289 115.700 0.008 0.000 2.447 242 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 242 S C 1.693 176.292 174.600 -0.002 0.000 1.006 242 S CA 0.962 59.163 58.200 0.002 0.000 0.957 242 S CB -0.236 62.964 63.200 -0.000 0.000 0.773 242 S HN 0.185 nan 8.310 nan 0.000 0.507 243 V N 1.587 121.500 119.914 -0.001 0.000 2.627 243 V HA 0.130 4.249 4.120 -0.000 0.000 0.239 243 V C 2.516 178.608 176.094 -0.002 0.000 1.077 243 V CA 1.312 63.610 62.300 -0.004 0.000 1.103 243 V CB 0.104 31.923 31.823 -0.007 0.000 0.802 243 V HN 0.730 nan 8.190 nan 0.000 0.482 244 S N -0.686 115.015 115.700 0.001 0.000 2.539 244 S HA 0.341 4.810 4.470 -0.000 0.000 0.221 244 S C 1.606 176.206 174.600 -0.000 0.000 0.987 244 S CA 0.766 58.967 58.200 0.001 0.000 0.929 244 S CB 0.921 64.124 63.200 0.004 0.000 0.832 244 S HN 1.100 nan 8.310 nan 0.000 0.492 245 G N -0.545 108.254 108.800 -0.001 0.000 2.220 245 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.269 245 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.269 245 G C 0.210 175.106 174.900 -0.006 0.000 0.977 245 G CA 0.640 45.736 45.100 -0.006 0.000 0.634 245 G HN 1.526 nan 8.290 nan 0.000 0.539 246 W N -0.636 120.667 121.300 0.004 0.000 2.736 246 W HA 0.820 5.480 4.660 -0.000 0.000 0.355 246 W C -1.863 174.678 176.519 0.035 0.000 1.102 246 W CA -1.413 55.938 57.345 0.010 0.000 1.164 246 W CB 0.128 29.596 29.460 0.013 0.000 1.422 246 W HN -0.012 nan 8.180 nan 0.000 0.572 247 P HA 0.050 nan 4.420 nan 0.000 0.230 247 P C 0.468 177.906 177.300 0.229 0.000 1.158 247 P CA 1.842 65.011 63.100 0.116 0.000 0.769 247 P CB 0.036 31.738 31.700 0.003 0.000 0.807 248 V N -5.261 114.726 119.914 0.122 0.000 3.141 248 V HA 0.418 4.538 4.120 -0.000 0.000 0.312 248 V C 0.029 176.147 176.094 0.041 0.000 1.157 248 V CA -1.524 60.828 62.300 0.085 0.000 1.041 248 V CB 1.457 33.333 31.823 0.089 0.000 1.071 248 V HN -0.256 nan 8.190 nan 0.000 0.441 249 L N 0.000 121.235 121.223 0.020 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.845 54.840 0.008 0.000 0.813 249 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502