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 1xgy_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTD FALRISRVEA EDVGVYYcGQ MLEHPLTFGT DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.006 0.000 2.045 1 D CA 0.000 54.003 54.000 0.006 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 I N 1.549 122.118 120.570 -0.002 0.000 2.496 2 I HA 0.261 4.431 4.170 -0.001 0.000 0.285 2 I C 0.449 176.570 176.117 0.007 0.000 1.080 2 I CA -0.375 60.927 61.300 0.002 0.000 1.404 2 I CB 0.756 38.750 38.000 -0.010 0.000 1.403 2 I HN 0.121 nan 8.210 nan 0.000 0.539 3 V N 7.127 127.054 119.914 0.021 0.000 2.483 3 V HA 0.483 4.603 4.120 -0.001 0.000 0.295 3 V C 0.235 176.352 176.094 0.039 0.000 1.035 3 V CA -0.714 61.603 62.300 0.030 0.000 0.896 3 V CB 1.930 33.774 31.823 0.034 0.000 0.986 3 V HN 0.550 nan 8.190 nan 0.000 0.447 4 M N 3.288 122.913 119.600 0.042 0.000 2.181 4 M HA 0.411 4.891 4.480 -0.001 0.000 0.323 4 M C -0.526 175.816 176.300 0.069 0.000 1.004 4 M CA -0.182 55.148 55.300 0.049 0.000 0.941 4 M CB 1.607 34.218 32.600 0.017 0.000 1.579 4 M HN 0.539 nan 8.290 nan 0.000 0.427 5 T N 3.733 118.336 114.554 0.080 0.000 2.758 5 T HA 0.530 4.880 4.350 -0.001 0.000 0.285 5 T C -0.097 174.663 174.700 0.099 0.000 0.981 5 T CA -0.451 61.698 62.100 0.082 0.000 0.965 5 T CB 1.573 70.484 68.868 0.073 0.000 0.927 5 T HN 0.546 nan 8.240 nan 0.000 0.448 6 Q N 0.934 120.791 119.800 0.095 0.000 2.416 6 Q HA 0.769 5.109 4.340 -0.001 0.000 0.279 6 Q C -0.557 175.488 176.000 0.077 0.000 1.101 6 Q CA -1.038 54.831 55.803 0.109 0.000 0.830 6 Q CB 2.281 31.091 28.738 0.120 0.000 1.402 6 Q HN 0.772 nan 8.270 nan 0.000 0.445 7 A N 0.258 123.126 122.820 0.079 0.000 2.271 7 A HA 0.617 4.937 4.320 -0.001 0.000 0.288 7 A C 0.540 178.125 177.584 0.002 0.000 1.094 7 A CA 0.400 52.474 52.037 0.060 0.000 0.828 7 A CB 0.534 19.585 19.000 0.085 0.000 1.091 7 A HN 0.883 nan 8.150 nan 0.000 0.493 8 A N 0.091 122.900 122.820 -0.019 0.000 1.930 8 A HA 0.420 4.740 4.320 -0.001 0.000 0.215 8 A C 0.195 177.447 177.584 -0.553 0.000 1.176 8 A CA 0.960 52.842 52.037 -0.257 0.000 0.632 8 A CB -0.254 18.646 19.000 -0.167 0.000 0.819 8 A HN 0.667 nan 8.150 nan 0.000 0.445 9 F N -1.020 118.948 119.950 0.030 0.000 2.588 9 F HA 0.468 4.994 4.527 -0.001 0.000 0.310 9 F C 0.598 176.423 175.800 0.041 0.000 1.082 9 F CA -0.660 57.365 58.000 0.042 0.000 0.929 9 F CB 1.676 40.698 39.000 0.036 0.000 1.254 9 F HN 0.053 nan 8.300 nan 0.000 0.455 10 S N 1.347 117.180 115.700 0.222 0.000 2.632 10 S HA 0.365 4.835 4.470 -0.001 0.000 0.267 10 S C -0.213 174.467 174.600 0.134 0.000 1.276 10 S CA -1.035 57.241 58.200 0.127 0.000 0.998 10 S CB 0.511 63.745 63.200 0.057 0.000 0.953 10 S HN 0.575 nan 8.310 nan 0.000 0.547 11 N N 2.235 120.985 118.700 0.083 0.000 2.458 11 N HA 0.182 4.922 4.740 -0.001 0.000 0.258 11 N C -2.629 172.931 175.510 0.084 0.000 1.219 11 N CA -0.700 52.395 53.050 0.074 0.000 0.902 11 N CB -0.261 38.254 38.487 0.046 0.000 1.076 11 N HN 0.472 nan 8.380 nan 0.000 0.455 12 P HA -0.070 nan 4.420 nan 0.000 0.261 12 P C -0.622 176.728 177.300 0.083 0.000 1.165 12 P CA 0.361 63.539 63.100 0.131 0.000 0.759 12 P CB 0.505 32.312 31.700 0.178 0.000 0.772 13 V N 4.128 124.086 119.914 0.073 0.000 2.487 13 V HA 0.247 4.366 4.120 -0.001 0.000 0.298 13 V C 0.355 176.461 176.094 0.021 0.000 1.028 13 V CA -0.431 61.888 62.300 0.033 0.000 0.860 13 V CB 1.848 33.679 31.823 0.013 0.000 0.991 13 V HN 0.419 nan 8.190 nan 0.000 0.427 14 T N 6.199 120.755 114.554 0.004 0.000 2.832 14 T HA 0.447 4.796 4.350 -0.001 0.000 0.296 14 T C 0.371 175.061 174.700 -0.016 0.000 0.968 14 T CA -0.182 61.912 62.100 -0.010 0.000 1.107 14 T CB 0.399 69.258 68.868 -0.015 0.000 0.916 14 T HN 0.382 nan 8.240 nan 0.000 0.517 15 L N 2.312 123.525 121.223 -0.017 0.000 2.535 15 L HA 0.105 4.445 4.340 -0.001 0.000 0.301 15 L C 1.885 178.738 176.870 -0.027 0.000 1.275 15 L CA 0.952 55.780 54.840 -0.019 0.000 0.843 15 L CB -0.225 41.823 42.059 -0.018 0.000 1.094 15 L HN 1.030 nan 8.230 nan 0.000 0.532 16 G N 0.983 109.763 108.800 -0.034 0.000 2.353 16 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.258 16 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.258 16 G C 0.563 175.434 174.900 -0.047 0.000 1.013 16 G CA 0.617 45.693 45.100 -0.040 0.000 0.622 16 G HN 0.628 nan 8.290 nan 0.000 0.535 17 T N 0.752 115.280 114.554 -0.043 0.000 2.773 17 T HA 0.528 4.877 4.350 -0.001 0.000 0.337 17 T C 0.964 175.626 174.700 -0.063 0.000 1.086 17 T CA 0.647 62.720 62.100 -0.044 0.000 0.998 17 T CB 0.796 69.645 68.868 -0.032 0.000 1.281 17 T HN 1.277 nan 8.240 nan 0.000 0.525 18 S N -0.974 114.689 115.700 -0.062 0.000 2.568 18 S HA 0.840 5.310 4.470 -0.001 0.000 0.302 18 S C -0.864 173.689 174.600 -0.078 0.000 1.082 18 S CA -0.872 57.279 58.200 -0.082 0.000 1.009 18 S CB 1.809 64.965 63.200 -0.073 0.000 1.069 18 S HN 1.057 nan 8.310 nan 0.000 0.500 19 A N 0.997 123.755 122.820 -0.104 0.000 2.594 19 A HA 0.869 5.189 4.320 -0.001 0.000 0.295 19 A C -0.529 176.974 177.584 -0.135 0.000 1.071 19 A CA -0.508 51.467 52.037 -0.102 0.000 0.685 19 A CB 1.431 20.369 19.000 -0.104 0.000 1.285 19 A HN 1.931 nan 8.150 nan 0.000 0.405 20 S N 0.715 116.344 115.700 -0.118 0.000 2.540 20 S HA 0.813 5.283 4.470 -0.001 0.000 0.275 20 S C -1.051 173.476 174.600 -0.122 0.000 1.123 20 S CA -0.513 57.604 58.200 -0.138 0.000 0.907 20 S CB 1.024 64.172 63.200 -0.086 0.000 1.081 20 S HN 0.721 nan 8.310 nan 0.000 0.476 21 I N 3.187 123.651 120.570 -0.177 0.000 2.406 21 I HA 0.432 4.602 4.170 -0.001 0.000 0.290 21 I C 0.460 176.628 176.117 0.084 0.000 0.999 21 I CA -0.543 60.711 61.300 -0.076 0.000 1.124 21 I CB 2.376 40.284 38.000 -0.154 0.000 1.289 21 I HN 0.916 nan 8.210 nan 0.000 0.441 22 S N 4.635 120.443 115.700 0.181 0.000 2.693 22 S HA 0.707 5.176 4.470 -0.001 0.000 0.276 22 S C -0.513 174.316 174.600 0.382 0.000 1.192 22 S CA -0.605 57.758 58.200 0.271 0.000 0.994 22 S CB 2.038 65.338 63.200 0.166 0.000 1.012 22 S HN 0.822 nan 8.310 nan 0.000 0.550 23 c N 1.226 120.045 118.600 0.365 0.000 3.178 23 c HA 0.667 5.236 4.570 -0.001 0.000 0.428 23 c C -1.722 172.566 174.090 0.329 0.000 0.967 23 c CA -0.424 56.083 56.329 0.296 0.000 1.205 23 c CB 0.425 43.053 42.510 0.197 0.000 1.584 23 c HN 1.072 nan 8.230 nan 0.000 0.591 24 R N 3.122 123.758 120.500 0.227 0.000 2.562 24 R HA 0.747 5.087 4.340 -0.001 0.000 0.298 24 R C -0.321 176.097 176.300 0.197 0.000 0.961 24 R CA -0.160 56.065 56.100 0.209 0.000 0.881 24 R CB 1.957 32.326 30.300 0.115 0.000 1.159 24 R HN 0.874 nan 8.270 nan 0.000 0.450 25 S N -0.274 115.575 115.700 0.248 0.000 2.475 25 S HA 0.184 4.654 4.470 -0.001 0.000 0.298 25 S C 0.844 175.513 174.600 0.115 0.000 1.119 25 S CA -0.541 57.767 58.200 0.180 0.000 1.085 25 S CB 1.766 65.118 63.200 0.254 0.000 1.028 25 S HN 0.645 nan 8.310 nan 0.000 0.489 26 S N 2.341 118.086 115.700 0.075 0.000 2.500 26 S HA -0.077 4.392 4.470 -0.001 0.000 0.239 26 S C 1.058 175.686 174.600 0.048 0.000 0.989 26 S CA 1.043 59.274 58.200 0.053 0.000 0.951 26 S CB -0.562 62.661 63.200 0.039 0.000 0.759 26 S HN 0.692 nan 8.310 nan 0.000 0.523 27 S N 1.750 117.499 115.700 0.081 0.000 2.882 27 S HA 0.102 4.572 4.470 -0.001 0.000 0.258 27 S C 1.208 175.846 174.600 0.063 0.000 1.081 27 S CA 0.116 58.351 58.200 0.059 0.000 0.886 27 S CB -0.319 62.907 63.200 0.045 0.000 0.855 27 S HN 0.758 nan 8.310 nan 0.000 0.467 28 N N 2.047 120.800 118.700 0.088 0.000 2.521 28 N HA 0.228 4.968 4.740 -0.001 0.000 0.188 28 N C 1.165 176.708 175.510 0.055 0.000 1.146 28 N CA 1.015 54.111 53.050 0.077 0.000 0.893 28 N CB -0.454 38.097 38.487 0.106 0.000 0.975 28 N HN 0.465 nan 8.380 nan 0.000 0.451 29 G N -0.851 107.981 108.800 0.054 0.000 2.176 29 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.253 29 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.253 29 G C -0.302 174.596 174.900 -0.003 0.000 0.979 29 G CA 0.231 45.347 45.100 0.026 0.000 0.641 29 G HN 0.289 nan 8.290 nan 0.000 0.530 30 I N 1.911 122.469 120.570 -0.020 0.000 2.353 30 I HA 0.354 4.524 4.170 -0.001 0.000 0.293 30 I C 0.508 176.534 176.117 -0.152 0.000 0.992 30 I CA -0.112 61.085 61.300 -0.172 0.000 1.268 30 I CB 1.134 38.883 38.000 -0.418 0.000 1.387 30 I HN -0.036 nan 8.210 nan 0.000 0.478 31 T N 7.045 121.520 114.554 -0.132 0.000 2.727 31 T HA 0.243 4.593 4.350 -0.001 0.000 0.298 31 T C 0.126 174.779 174.700 -0.078 0.000 0.942 31 T CA -0.076 62.031 62.100 0.012 0.000 0.997 31 T CB -0.234 68.705 68.868 0.118 0.000 0.917 31 T HN 0.193 nan 8.240 nan 0.000 0.487 32 Y N 3.563 123.906 120.300 0.072 0.000 2.851 32 Y HA 0.338 4.887 4.550 -0.001 0.000 0.369 32 Y C 0.239 176.200 175.900 0.103 0.000 1.226 32 Y CA -0.668 57.517 58.100 0.143 0.000 1.949 32 Y CB -0.354 38.205 38.460 0.164 0.000 2.059 32 Y HN 0.466 nan 8.280 nan 0.000 0.420 33 L N 0.975 122.164 121.223 -0.057 0.000 2.317 33 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 33 L C -1.499 175.212 176.870 -0.266 0.000 1.024 33 L CA -0.604 54.046 54.840 -0.317 0.000 0.810 33 L CB 0.696 42.146 42.059 -1.014 0.000 1.240 33 L HN 0.096 nan 8.230 nan 0.000 0.427 34 Y N 2.521 122.592 120.300 -0.383 0.000 2.562 34 Y HA 0.557 5.107 4.550 -0.001 0.000 0.343 34 Y C -1.201 174.435 175.900 -0.439 0.000 1.025 34 Y CA -0.742 57.190 58.100 -0.281 0.000 1.082 34 Y CB 1.692 40.092 38.460 -0.100 0.000 1.264 34 Y HN 0.562 nan 8.280 nan 0.000 0.478 35 W N 1.731 122.947 121.300 -0.140 0.000 2.656 35 W HA 0.630 5.290 4.660 -0.001 0.000 0.327 35 W C -1.637 174.712 176.519 -0.283 0.000 1.041 35 W CA -0.646 56.665 57.345 -0.058 0.000 1.229 35 W CB 1.312 30.768 29.460 -0.007 0.000 1.397 35 W HN 0.294 nan 8.180 nan 0.000 0.479 36 Y N 3.477 124.056 120.300 0.464 0.000 2.442 36 Y HA 0.579 5.128 4.550 -0.001 0.000 0.344 36 Y C -0.525 175.486 175.900 0.185 0.000 0.976 36 Y CA -1.363 56.908 58.100 0.285 0.000 1.040 36 Y CB 1.649 40.265 38.460 0.261 0.000 1.228 36 Y HN 0.196 nan 8.280 nan 0.000 0.451 37 L N 3.113 124.388 121.223 0.086 0.000 2.329 37 L HA 0.605 4.944 4.340 -0.001 0.000 0.279 37 L C -0.873 175.942 176.870 -0.092 0.000 1.014 37 L CA -0.629 54.039 54.840 -0.287 0.000 0.814 37 L CB 2.015 43.722 42.059 -0.586 0.000 1.257 37 L HN 0.766 nan 8.230 nan 0.000 0.424 38 Q N 4.363 124.108 119.800 -0.091 0.000 2.558 38 Q HA 0.433 4.773 4.340 -0.001 0.000 0.252 38 Q C -0.977 175.007 176.000 -0.025 0.000 1.015 38 Q CA -0.536 55.272 55.803 0.009 0.000 0.720 38 Q CB 0.710 29.537 28.738 0.147 0.000 1.215 38 Q HN 0.707 nan 8.270 nan 0.000 0.500 39 R N 3.361 123.842 120.500 -0.033 0.000 2.537 39 R HA 0.156 4.496 4.340 -0.001 0.000 0.280 39 R C -2.268 174.042 176.300 0.016 0.000 1.058 39 R CA -1.462 54.635 56.100 -0.005 0.000 1.057 39 R CB -0.104 30.199 30.300 0.005 0.000 0.973 39 R HN 0.429 nan 8.270 nan 0.000 0.438 40 P HA -0.119 nan 4.420 nan 0.000 0.257 40 P C 0.242 177.557 177.300 0.025 0.000 1.162 40 P CA 1.311 64.431 63.100 0.033 0.000 0.762 40 P CB 0.351 32.074 31.700 0.039 0.000 0.753 41 G N 1.846 110.659 108.800 0.023 0.000 2.248 41 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.263 41 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.263 41 G C -0.263 174.643 174.900 0.011 0.000 1.082 41 G CA -0.363 44.746 45.100 0.016 0.000 0.863 41 G HN 0.579 nan 8.290 nan 0.000 0.495 42 Q N -1.279 118.526 119.800 0.009 0.000 2.630 42 Q HA 0.561 4.901 4.340 -0.001 0.000 0.295 42 Q C -0.487 175.511 176.000 -0.003 0.000 0.944 42 Q CA -0.742 55.063 55.803 0.004 0.000 0.766 42 Q CB 1.424 30.166 28.738 0.006 0.000 1.471 42 Q HN 0.258 nan 8.270 nan 0.000 0.416 43 S N 1.493 117.188 115.700 -0.008 0.000 2.617 43 S HA 0.450 4.920 4.470 -0.001 0.000 0.269 43 S C -2.284 172.311 174.600 -0.008 0.000 1.292 43 S CA -0.853 57.335 58.200 -0.020 0.000 1.010 43 S CB 0.551 63.739 63.200 -0.020 0.000 0.944 43 S HN 0.293 nan 8.310 nan 0.000 0.536 44 P HA 0.118 nan 4.420 nan 0.000 0.271 44 P C -0.810 176.535 177.300 0.076 0.000 1.238 44 P CA -0.220 62.893 63.100 0.022 0.000 0.794 44 P CB 0.351 32.013 31.700 -0.063 0.000 0.959 45 Q N 0.726 120.614 119.800 0.147 0.000 2.309 45 Q HA 0.453 4.792 4.340 -0.001 0.000 0.273 45 Q C -1.814 174.306 176.000 0.200 0.000 1.040 45 Q CA -0.952 54.931 55.803 0.132 0.000 0.834 45 Q CB 1.339 30.099 28.738 0.037 0.000 1.345 45 Q HN 0.225 nan 8.270 nan 0.000 0.414 46 L N 4.659 125.986 121.223 0.173 0.000 2.367 46 L HA 0.255 4.595 4.340 -0.001 0.000 0.275 46 L C -0.594 176.255 176.870 -0.036 0.000 1.129 46 L CA 0.545 55.387 54.840 0.004 0.000 0.839 46 L CB 0.646 42.744 42.059 0.065 0.000 1.133 46 L HN 0.959 nan 8.230 nan 0.000 0.453 47 L N 4.552 125.719 121.223 -0.093 0.000 2.541 47 L HA 0.327 4.666 4.340 -0.001 0.000 0.187 47 L C -0.164 176.697 176.870 -0.015 0.000 1.098 47 L CA -0.095 54.691 54.840 -0.091 0.000 0.846 47 L CB 0.178 42.127 42.059 -0.183 0.000 1.151 47 L HN 0.414 nan 8.230 nan 0.000 0.492 48 I N 0.154 120.742 120.570 0.030 0.000 2.509 48 I HA 0.297 4.466 4.170 -0.001 0.000 0.293 48 I C -1.021 175.060 176.117 -0.061 0.000 1.020 48 I CA -0.659 60.649 61.300 0.013 0.000 1.088 48 I CB 1.519 39.605 38.000 0.143 0.000 1.267 48 I HN 0.059 nan 8.210 nan 0.000 0.430 49 Y N 2.754 122.894 120.300 -0.267 0.000 2.462 49 Y HA 0.698 5.247 4.550 -0.001 0.000 0.346 49 Y C 0.281 175.772 175.900 -0.681 0.000 0.976 49 Y CA -1.574 56.105 58.100 -0.701 0.000 1.044 49 Y CB 1.394 39.636 38.460 -0.363 0.000 1.230 49 Y HN 0.616 nan 8.280 nan 0.000 0.455 50 R N 4.374 124.299 120.500 -0.957 0.000 3.336 50 R HA -0.319 4.021 4.340 -0.001 0.000 0.260 50 R C 0.561 176.641 176.300 -0.367 0.000 1.032 50 R CA 0.848 56.614 56.100 -0.556 0.000 0.693 50 R CB -1.608 28.482 30.300 -0.349 0.000 1.134 50 R HN 1.173 nan 8.270 nan 0.000 0.433 51 M N -1.913 117.503 119.600 -0.306 0.000 2.804 51 M HA -0.400 4.080 4.480 -0.001 0.000 0.147 51 M C 0.790 177.086 176.300 -0.006 0.000 0.698 51 M CA 2.714 57.979 55.300 -0.058 0.000 0.560 51 M CB -1.347 31.294 32.600 0.067 0.000 2.062 51 M HN 0.505 nan 8.290 nan 0.000 0.258 52 S N -0.725 114.902 115.700 -0.122 0.000 2.603 52 S HA 0.341 4.811 4.470 -0.001 0.000 0.232 52 S C -0.025 174.435 174.600 -0.233 0.000 1.016 52 S CA -0.014 58.115 58.200 -0.118 0.000 0.976 52 S CB -0.018 63.136 63.200 -0.077 0.000 0.921 52 S HN 0.671 nan 8.310 nan 0.000 0.516 53 N N 1.503 119.917 118.700 -0.477 0.000 2.498 53 N HA 0.498 5.237 4.740 -0.001 0.000 0.287 53 N C -1.012 174.169 175.510 -0.549 0.000 1.097 53 N CA -0.461 52.191 53.050 -0.663 0.000 0.973 53 N CB 1.051 38.754 38.487 -1.307 0.000 1.153 53 N HN 0.233 nan 8.380 nan 0.000 0.472 54 L N 1.465 122.546 121.223 -0.236 0.000 2.371 54 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 54 L C 0.318 177.267 176.870 0.132 0.000 1.124 54 L CA -0.738 54.081 54.840 -0.035 0.000 0.816 54 L CB 0.831 42.902 42.059 0.021 0.000 1.129 54 L HN 0.581 nan 8.230 nan 0.000 0.448 55 A N 2.339 125.266 122.820 0.177 0.000 2.301 55 A HA 0.432 4.752 4.320 -0.001 0.000 0.298 55 A C 0.312 177.972 177.584 0.126 0.000 1.185 55 A CA -0.515 51.658 52.037 0.227 0.000 0.830 55 A CB 0.619 19.719 19.000 0.168 0.000 1.112 55 A HN 0.778 nan 8.150 nan 0.000 0.508 56 S N 1.967 117.734 115.700 0.112 0.000 2.642 56 S HA 0.348 4.817 4.470 -0.001 0.000 0.308 56 S C 1.259 175.895 174.600 0.061 0.000 1.255 56 S CA 0.468 58.713 58.200 0.075 0.000 1.057 56 S CB 0.119 63.353 63.200 0.056 0.000 0.785 56 S HN 2.596 nan 8.310 nan 0.000 0.500 57 G N 1.875 110.710 108.800 0.059 0.000 2.308 57 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.221 57 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.221 57 G C 0.095 175.035 174.900 0.066 0.000 1.032 57 G CA -0.242 44.890 45.100 0.054 0.000 0.623 57 G HN 1.404 nan 8.290 nan 0.000 0.506 58 V N 3.911 123.866 119.914 0.069 0.000 2.740 58 V HA 0.414 4.534 4.120 -0.001 0.000 0.303 58 V C -1.038 175.153 176.094 0.162 0.000 1.054 58 V CA -0.792 61.561 62.300 0.089 0.000 1.106 58 V CB 0.780 32.628 31.823 0.041 0.000 0.957 58 V HN 0.317 nan 8.190 nan 0.000 0.486 59 P HA 0.156 nan 4.420 nan 0.000 0.270 59 P C -0.038 177.381 177.300 0.200 0.000 1.223 59 P CA -0.279 62.957 63.100 0.226 0.000 0.785 59 P CB 0.576 32.422 31.700 0.243 0.000 0.923 60 D N 0.779 121.230 120.400 0.085 0.000 2.264 60 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 60 D C 1.474 177.774 176.300 -0.001 0.000 0.966 60 D CA 0.985 55.012 54.000 0.044 0.000 0.864 60 D CB -0.453 40.356 40.800 0.014 0.000 0.933 60 D HN 0.530 nan 8.370 nan 0.000 0.499 61 R N 0.095 120.547 120.500 -0.079 0.000 2.340 61 R HA 0.090 4.429 4.340 -0.001 0.000 0.215 61 R C -0.461 175.631 176.300 -0.347 0.000 1.017 61 R CA -0.003 55.969 56.100 -0.214 0.000 1.111 61 R CB -0.847 29.279 30.300 -0.290 0.000 1.049 61 R HN 0.037 nan 8.270 nan 0.000 0.490 62 F N 1.443 121.366 119.950 -0.044 0.000 2.403 62 F HA 0.297 4.824 4.527 -0.001 0.000 0.355 62 F C 0.034 175.783 175.800 -0.086 0.000 1.119 62 F CA -0.749 57.211 58.000 -0.067 0.000 1.007 62 F CB 1.853 40.835 39.000 -0.030 0.000 1.194 62 F HN 0.091 nan 8.300 nan 0.000 0.443 63 S N 1.742 117.473 115.700 0.051 0.000 2.634 63 S HA 0.983 5.453 4.470 -0.001 0.000 0.296 63 S C -0.482 174.084 174.600 -0.058 0.000 1.104 63 S CA -1.050 57.144 58.200 -0.010 0.000 0.920 63 S CB 2.141 65.322 63.200 -0.033 0.000 1.111 63 S HN 0.798 nan 8.310 nan 0.000 0.493 64 G N 0.214 108.991 108.800 -0.039 0.000 2.740 64 G HA2 0.623 4.583 3.960 -0.001 0.000 0.296 64 G HA3 0.623 4.583 3.960 -0.001 0.000 0.296 64 G C -0.720 174.223 174.900 0.072 0.000 1.439 64 G CA -0.413 44.686 45.100 -0.001 0.000 1.066 64 G HN 1.186 nan 8.290 nan 0.000 0.527 65 S N 0.297 116.076 115.700 0.131 0.000 2.851 65 S HA 1.001 5.471 4.470 -0.001 0.000 0.313 65 S C -0.022 174.708 174.600 0.216 0.000 1.163 65 S CA -0.431 57.844 58.200 0.126 0.000 0.850 65 S CB 1.966 65.197 63.200 0.051 0.000 1.245 65 S HN 2.285 nan 8.310 nan 0.000 0.558 66 G N -0.498 108.357 108.800 0.092 0.000 2.358 66 G HA2 0.469 4.429 3.960 -0.001 0.000 0.301 66 G HA3 0.469 4.429 3.960 -0.001 0.000 0.301 66 G C -1.695 173.105 174.900 -0.168 0.000 1.539 66 G CA -0.677 44.392 45.100 -0.053 0.000 0.893 66 G HN 0.943 nan 8.290 nan 0.000 0.636 67 S N 0.527 116.050 115.700 -0.295 0.000 2.707 67 S HA 0.661 5.131 4.470 -0.001 0.000 0.312 67 S C 1.145 175.566 174.600 -0.298 0.000 1.116 67 S CA 0.683 58.754 58.200 -0.215 0.000 1.078 67 S CB 0.979 64.098 63.200 -0.134 0.000 0.997 67 S HN 2.470 nan 8.310 nan 0.000 0.477 68 G N 3.494 112.159 108.800 -0.227 0.000 3.434 68 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.343 68 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.343 68 G C 1.020 175.753 174.900 -0.280 0.000 1.240 68 G CA 1.438 46.433 45.100 -0.175 0.000 0.996 68 G HN 1.315 nan 8.290 nan 0.000 0.650 69 T N -1.609 112.783 114.554 -0.269 0.000 3.129 69 T HA 0.530 4.879 4.350 -0.001 0.000 0.267 69 T C -0.172 174.333 174.700 -0.325 0.000 1.018 69 T CA 0.886 62.876 62.100 -0.183 0.000 0.903 69 T CB 0.484 69.347 68.868 -0.009 0.000 1.067 69 T HN 0.385 nan 8.240 nan 0.000 0.549 70 D N 0.702 120.719 120.400 -0.639 0.000 2.502 70 D HA 0.638 5.278 4.640 -0.001 0.000 0.249 70 D C -0.990 174.921 176.300 -0.648 0.000 1.092 70 D CA -0.361 53.395 54.000 -0.407 0.000 0.839 70 D CB 1.240 41.937 40.800 -0.173 0.000 1.264 70 D HN 0.216 nan 8.370 nan 0.000 0.511 71 F N 0.933 120.956 119.950 0.122 0.000 2.654 71 F HA 0.906 5.433 4.527 -0.001 0.000 0.334 71 F C -0.026 175.943 175.800 0.281 0.000 1.078 71 F CA -1.171 56.949 58.000 0.201 0.000 0.986 71 F CB 1.534 40.671 39.000 0.228 0.000 1.362 71 F HN 0.306 nan 8.300 nan 0.000 0.498 72 A N 1.246 124.393 122.820 0.544 0.000 2.555 72 A HA 0.639 4.959 4.320 -0.001 0.000 0.297 72 A C -2.414 175.180 177.584 0.018 0.000 1.060 72 A CA -0.501 51.708 52.037 0.287 0.000 0.710 72 A CB 1.378 20.450 19.000 0.120 0.000 1.282 72 A HN 0.764 nan 8.150 nan 0.000 0.399 73 L N 1.966 122.921 121.223 -0.448 0.000 2.296 73 L HA 0.795 5.134 4.340 -0.001 0.000 0.286 73 L C -0.148 176.482 176.870 -0.400 0.000 1.023 73 L CA -0.059 54.309 54.840 -0.786 0.000 0.812 73 L CB 1.062 42.173 42.059 -1.580 0.000 1.223 73 L HN 0.700 nan 8.230 nan 0.000 0.421 74 R N 6.001 126.354 120.500 -0.244 0.000 2.494 74 R HA 0.593 4.933 4.340 -0.001 0.000 0.305 74 R C -1.165 175.036 176.300 -0.165 0.000 0.959 74 R CA -0.649 55.347 56.100 -0.173 0.000 0.864 74 R CB 1.787 32.016 30.300 -0.119 0.000 1.159 74 R HN 0.619 nan 8.270 nan 0.000 0.446 75 I N 2.027 122.466 120.570 -0.218 0.000 2.330 75 I HA 0.064 4.234 4.170 -0.001 0.000 0.286 75 I C 1.466 177.416 176.117 -0.278 0.000 1.025 75 I CA -0.124 60.963 61.300 -0.355 0.000 1.197 75 I CB 1.728 39.504 38.000 -0.372 0.000 1.358 75 I HN 0.724 nan 8.210 nan 0.000 0.467 76 S N 5.644 121.183 115.700 -0.267 0.000 2.404 76 S HA -0.216 4.254 4.470 -0.001 0.000 0.230 76 S C 1.176 175.680 174.600 -0.159 0.000 1.046 76 S CA 1.591 59.682 58.200 -0.181 0.000 1.135 76 S CB 0.098 63.202 63.200 -0.161 0.000 1.056 76 S HN 0.702 nan 8.310 nan 0.000 0.426 77 R N 1.123 121.515 120.500 -0.179 0.000 2.467 77 R HA 0.435 4.775 4.340 -0.001 0.000 0.299 77 R C -0.913 175.298 176.300 -0.149 0.000 1.120 77 R CA -0.526 55.495 56.100 -0.132 0.000 0.940 77 R CB 1.361 31.603 30.300 -0.098 0.000 1.161 77 R HN 0.324 nan 8.270 nan 0.000 0.506 78 V N 1.226 121.064 119.914 -0.127 0.000 2.540 78 V HA 0.214 4.334 4.120 -0.001 0.000 0.297 78 V C -0.042 176.022 176.094 -0.050 0.000 1.024 78 V CA 0.067 62.308 62.300 -0.099 0.000 1.105 78 V CB 0.645 32.434 31.823 -0.057 0.000 0.938 78 V HN 0.742 nan 8.190 nan 0.000 0.482 79 E N 3.306 123.490 120.200 -0.027 0.000 2.212 79 E HA 0.642 4.992 4.350 -0.001 0.000 0.270 79 E C 1.166 177.789 176.600 0.037 0.000 0.956 79 E CA -0.401 56.001 56.400 0.003 0.000 0.825 79 E CB 2.008 31.713 29.700 0.008 0.000 1.167 79 E HN 0.812 nan 8.360 nan 0.000 0.400 80 A N 2.151 124.989 122.820 0.031 0.000 1.903 80 A HA -0.307 4.012 4.320 -0.001 0.000 0.219 80 A C 1.926 179.551 177.584 0.067 0.000 1.191 80 A CA 2.223 54.285 52.037 0.041 0.000 0.638 80 A CB -0.602 18.413 19.000 0.025 0.000 0.823 80 A HN 0.859 nan 8.150 nan 0.000 0.451 81 E N -0.190 120.051 120.200 0.068 0.000 2.273 81 E HA -0.255 4.095 4.350 -0.001 0.000 0.198 81 E C 0.384 177.066 176.600 0.137 0.000 1.002 81 E CA 1.425 57.878 56.400 0.087 0.000 0.828 81 E CB -0.294 29.455 29.700 0.082 0.000 0.747 81 E HN 0.599 nan 8.360 nan 0.000 0.491 82 D N 0.418 120.924 120.400 0.176 0.000 2.349 82 D HA 0.010 4.650 4.640 -0.001 0.000 0.224 82 D C 0.148 176.634 176.300 0.309 0.000 1.029 82 D CA 0.127 54.309 54.000 0.303 0.000 0.879 82 D CB 0.381 41.370 40.800 0.315 0.000 0.906 82 D HN 0.007 nan 8.370 nan 0.000 0.528 83 V N 0.400 120.433 119.914 0.198 0.000 2.614 83 V HA 0.583 4.702 4.120 -0.001 0.000 0.291 83 V C 1.035 177.220 176.094 0.153 0.000 1.049 83 V CA 0.327 62.743 62.300 0.193 0.000 1.038 83 V CB 1.211 33.111 31.823 0.128 0.000 0.980 83 V HN 0.329 nan 8.190 nan 0.000 0.481 84 G N 2.943 111.846 108.800 0.171 0.000 2.327 84 G HA2 0.338 4.297 3.960 -0.001 0.000 0.291 84 G HA3 0.338 4.297 3.960 -0.001 0.000 0.291 84 G C -1.580 173.359 174.900 0.066 0.000 1.290 84 G CA -0.046 45.088 45.100 0.057 0.000 0.857 84 G HN 0.794 nan 8.290 nan 0.000 0.520 85 V N 0.125 120.007 119.914 -0.053 0.000 2.427 85 V HA 0.753 4.873 4.120 -0.001 0.000 0.286 85 V C -1.199 174.757 176.094 -0.231 0.000 1.034 85 V CA -0.869 61.362 62.300 -0.114 0.000 0.893 85 V CB 0.868 32.545 31.823 -0.243 0.000 0.982 85 V HN 0.624 nan 8.190 nan 0.000 0.452 86 Y N 6.462 126.680 120.300 -0.138 0.000 2.328 86 Y HA 0.607 5.156 4.550 -0.001 0.000 0.337 86 Y C -0.516 175.396 175.900 0.020 0.000 1.008 86 Y CA -0.372 57.764 58.100 0.061 0.000 1.129 86 Y CB 1.385 39.937 38.460 0.153 0.000 1.185 86 Y HN 0.610 nan 8.280 nan 0.000 0.476 87 Y N 1.905 122.456 120.300 0.419 0.000 2.393 87 Y HA 0.521 5.070 4.550 -0.001 0.000 0.341 87 Y C 0.103 176.217 175.900 0.358 0.000 0.988 87 Y CA -1.399 56.908 58.100 0.345 0.000 1.078 87 Y CB 1.202 39.803 38.460 0.234 0.000 1.203 87 Y HN 0.679 nan 8.280 nan 0.000 0.453 88 c N 0.377 119.095 118.600 0.197 0.000 2.365 88 c HA 1.027 5.597 4.570 -0.001 0.000 0.349 88 c C 0.542 174.597 174.090 -0.058 0.000 1.191 88 c CA -0.730 55.373 56.329 -0.377 0.000 2.114 88 c CB 0.604 42.569 42.510 -0.908 0.000 2.367 88 c HN 1.078 nan 8.230 nan 0.000 0.530 89 G N 2.040 110.725 108.800 -0.192 0.000 2.701 89 G HA2 0.533 4.492 3.960 -0.001 0.000 0.300 89 G HA3 0.533 4.492 3.960 -0.001 0.000 0.300 89 G C -1.453 173.249 174.900 -0.330 0.000 1.410 89 G CA -0.183 44.703 45.100 -0.356 0.000 1.014 89 G HN 0.963 nan 8.290 nan 0.000 0.509 90 Q N 2.484 122.069 119.800 -0.359 0.000 2.331 90 Q HA 0.287 4.626 4.340 -0.001 0.000 0.257 90 Q C -0.419 175.429 176.000 -0.252 0.000 0.957 90 Q CA -0.614 55.051 55.803 -0.230 0.000 0.923 90 Q CB 1.276 29.913 28.738 -0.169 0.000 1.212 90 Q HN 0.410 nan 8.270 nan 0.000 0.443 91 M N 5.445 124.955 119.600 -0.150 0.000 2.673 91 M HA 0.070 4.549 4.480 -0.001 0.000 0.334 91 M C 0.682 176.829 176.300 -0.256 0.000 1.211 91 M CA -0.176 54.970 55.300 -0.257 0.000 0.962 91 M CB -0.469 31.888 32.600 -0.406 0.000 1.343 91 M HN 0.548 nan 8.290 nan 0.000 0.511 92 L N 1.510 122.628 121.223 -0.174 0.000 2.049 92 L HA 0.090 4.430 4.340 -0.001 0.000 0.203 92 L C 0.820 177.511 176.870 -0.298 0.000 1.074 92 L CA 1.690 56.401 54.840 -0.215 0.000 0.749 92 L CB 0.164 42.196 42.059 -0.045 0.000 0.907 92 L HN 0.448 nan 8.230 nan 0.000 0.439 93 E N -2.248 117.804 120.200 -0.246 0.000 2.416 93 E HA 0.300 4.649 4.350 -0.001 0.000 0.273 93 E C -1.078 175.370 176.600 -0.254 0.000 0.935 93 E CA -0.897 55.340 56.400 -0.272 0.000 0.784 93 E CB 0.683 30.301 29.700 -0.137 0.000 1.301 93 E HN 0.053 nan 8.360 nan 0.000 0.454 94 H N 1.024 120.040 119.070 -0.089 0.000 2.652 94 H HA 0.255 4.810 4.556 -0.001 0.000 0.349 94 H C -1.919 173.374 175.328 -0.059 0.000 1.099 94 H CA -1.415 54.586 56.048 -0.078 0.000 1.417 94 H CB 0.312 30.034 29.762 -0.067 0.000 1.457 94 H HN 0.387 nan 8.280 nan 0.000 0.568 95 P HA 0.180 nan 4.420 nan 0.000 0.277 95 P C -0.037 177.266 177.300 0.006 0.000 1.240 95 P CA -0.663 62.482 63.100 0.074 0.000 0.798 95 P CB 0.882 32.601 31.700 0.031 0.000 0.979 96 L N 1.529 122.749 121.223 -0.004 0.000 2.426 96 L HA 0.418 4.758 4.340 -0.001 0.000 0.271 96 L C 0.744 177.533 176.870 -0.134 0.000 1.169 96 L CA 0.161 54.916 54.840 -0.142 0.000 0.836 96 L CB 0.007 41.965 42.059 -0.168 0.000 1.112 96 L HN 0.527 nan 8.230 nan 0.000 0.465 97 T N -1.212 113.193 114.554 -0.247 0.000 2.916 97 T HA 0.690 5.039 4.350 -0.001 0.000 0.305 97 T C -0.717 173.839 174.700 -0.240 0.000 1.119 97 T CA -0.736 61.298 62.100 -0.111 0.000 1.008 97 T CB 1.500 70.345 68.868 -0.039 0.000 1.129 97 T HN 0.168 nan 8.240 nan 0.000 0.480 98 F N 0.268 120.187 119.950 -0.053 0.000 2.613 98 F HA 0.827 5.353 4.527 -0.001 0.000 0.342 98 F C 1.162 176.977 175.800 0.025 0.000 1.066 98 F CA -0.770 57.214 58.000 -0.026 0.000 1.002 98 F CB 1.194 40.165 39.000 -0.049 0.000 1.319 98 F HN 1.000 nan 8.300 nan 0.000 0.495 99 G N -0.691 108.286 108.800 0.294 0.000 2.522 99 G HA2 0.404 4.363 3.960 -0.001 0.000 0.304 99 G HA3 0.404 4.363 3.960 -0.001 0.000 0.304 99 G C 0.341 175.394 174.900 0.255 0.000 1.210 99 G CA -0.522 44.699 45.100 0.201 0.000 0.960 99 G HN 0.611 nan 8.290 nan 0.000 0.497 100 T N -0.171 114.477 114.554 0.158 0.000 3.025 100 T HA 0.298 4.648 4.350 -0.001 0.000 0.270 100 T C 1.271 176.017 174.700 0.077 0.000 1.126 100 T CA 1.208 63.387 62.100 0.131 0.000 1.105 100 T CB -0.727 68.173 68.868 0.055 0.000 0.884 100 T HN 1.874 nan 8.240 nan 0.000 0.522 101 G N 0.604 109.415 108.800 0.018 0.000 2.721 101 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.686 101 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.686 101 G C -0.535 174.231 174.900 -0.224 0.000 1.236 101 G CA -0.771 44.113 45.100 -0.359 0.000 0.786 101 G HN 0.292 nan 8.290 nan 0.000 0.616 102 T N 1.823 116.291 114.554 -0.143 0.000 2.812 102 T HA 0.553 4.903 4.350 -0.001 0.000 0.282 102 T C 0.192 174.855 174.700 -0.062 0.000 0.990 102 T CA -0.566 61.486 62.100 -0.082 0.000 0.960 102 T CB 1.704 70.605 68.868 0.056 0.000 0.948 102 T HN 0.750 nan 8.240 nan 0.000 0.438 103 K N 2.853 123.138 120.400 -0.193 0.000 2.258 103 K HA 0.426 4.745 4.320 -0.001 0.000 0.284 103 K C -0.689 176.012 176.600 0.167 0.000 1.051 103 K CA -0.801 55.459 56.287 -0.045 0.000 0.923 103 K CB 0.340 32.716 32.500 -0.207 0.000 1.046 103 K HN 0.387 nan 8.250 nan 0.000 0.474 104 L N 4.225 125.582 121.223 0.223 0.000 2.342 104 L HA 0.271 4.610 4.340 -0.001 0.000 0.285 104 L C -0.157 176.857 176.870 0.240 0.000 1.095 104 L CA 0.441 55.402 54.840 0.201 0.000 0.843 104 L CB 0.244 42.416 42.059 0.189 0.000 1.201 104 L HN 0.763 nan 8.230 nan 0.000 0.445 105 E N 4.289 124.650 120.200 0.267 0.000 2.283 105 E HA 0.415 4.765 4.350 -0.001 0.000 0.271 105 E C -1.208 175.514 176.600 0.203 0.000 1.031 105 E CA -0.698 55.871 56.400 0.281 0.000 0.868 105 E CB 0.959 30.836 29.700 0.294 0.000 1.094 105 E HN 0.606 nan 8.360 nan 0.000 0.401 106 L N 3.103 124.446 121.223 0.201 0.000 2.325 106 L HA 0.397 4.737 4.340 -0.001 0.000 0.278 106 L C 0.146 177.105 176.870 0.148 0.000 1.023 106 L CA -0.827 54.090 54.840 0.128 0.000 0.811 106 L CB 1.582 43.679 42.059 0.063 0.000 1.249 106 L HN 0.503 nan 8.230 nan 0.000 0.431 107 K N 2.556 123.002 120.400 0.076 0.000 2.322 107 K HA 0.253 4.573 4.320 -0.001 0.000 0.283 107 K C -0.478 176.006 176.600 -0.193 0.000 1.042 107 K CA -0.301 56.009 56.287 0.038 0.000 0.958 107 K CB 0.823 33.346 32.500 0.038 0.000 0.984 107 K HN 0.423 nan 8.250 nan 0.000 0.473 108 R N 2.500 122.632 120.500 -0.613 0.000 2.854 108 R HA 0.524 4.863 4.340 -0.001 0.000 0.271 108 R C -1.631 174.296 176.300 -0.621 0.000 0.994 108 R CA -0.513 55.083 56.100 -0.840 0.000 0.945 108 R CB 1.622 31.045 30.300 -1.461 0.000 1.194 108 R HN 0.594 nan 8.270 nan 0.000 0.476 109 A N 2.285 124.916 122.820 -0.316 0.000 2.363 109 A HA 0.303 4.623 4.320 -0.001 0.000 0.270 109 A C -0.793 176.784 177.584 -0.012 0.000 1.121 109 A CA -0.471 51.502 52.037 -0.108 0.000 0.800 109 A CB 0.013 18.979 19.000 -0.055 0.000 1.052 109 A HN 0.810 nan 8.150 nan 0.000 0.493 110 D N 0.865 121.349 120.400 0.139 0.000 2.629 110 D HA 0.305 4.945 4.640 -0.001 0.000 0.228 110 D C 0.236 176.676 176.300 0.234 0.000 1.127 110 D CA 1.764 55.930 54.000 0.277 0.000 0.855 110 D CB 0.460 41.377 40.800 0.194 0.000 1.180 110 D HN 0.750 nan 8.370 nan 0.000 0.484 111 A N 1.129 124.154 122.820 0.343 0.000 2.422 111 A HA 0.705 5.024 4.320 -0.001 0.000 0.302 111 A C -0.399 177.375 177.584 0.316 0.000 1.041 111 A CA -0.589 51.606 52.037 0.263 0.000 0.708 111 A CB 1.658 20.794 19.000 0.226 0.000 1.257 111 A HN 0.562 nan 8.150 nan 0.000 0.414 112 A N 2.466 125.424 122.820 0.230 0.000 2.286 112 A HA 0.796 5.115 4.320 -0.001 0.000 0.286 112 A C -2.690 174.992 177.584 0.164 0.000 1.097 112 A CA -1.613 50.556 52.037 0.220 0.000 0.821 112 A CB -0.173 18.927 19.000 0.167 0.000 1.076 112 A HN 0.512 nan 8.150 nan 0.000 0.490 113 P HA 0.242 nan 4.420 nan 0.000 0.282 113 P C -0.641 176.740 177.300 0.135 0.000 1.262 113 P CA 0.256 63.445 63.100 0.148 0.000 0.773 113 P CB 0.803 32.495 31.700 -0.014 0.000 0.879 114 T N 3.576 118.227 114.554 0.161 0.000 2.782 114 T HA 0.239 4.589 4.350 -0.001 0.000 0.298 114 T C 0.289 175.077 174.700 0.146 0.000 0.944 114 T CA -0.208 61.966 62.100 0.123 0.000 1.001 114 T CB -0.232 68.698 68.868 0.103 0.000 0.932 114 T HN 0.020 nan 8.240 nan 0.000 0.524 115 V N 3.323 123.304 119.914 0.112 0.000 2.539 115 V HA 0.650 4.769 4.120 -0.001 0.000 0.292 115 V C 0.246 176.401 176.094 0.102 0.000 1.045 115 V CA -0.662 61.705 62.300 0.112 0.000 0.945 115 V CB 1.682 33.531 31.823 0.044 0.000 0.993 115 V HN 0.856 nan 8.190 nan 0.000 0.464 116 S N 3.857 119.648 115.700 0.151 0.000 2.536 116 S HA 0.729 5.199 4.470 -0.001 0.000 0.271 116 S C -0.904 173.726 174.600 0.049 0.000 1.134 116 S CA -0.404 57.836 58.200 0.067 0.000 0.897 116 S CB 2.027 65.365 63.200 0.230 0.000 1.094 116 S HN 0.661 nan 8.310 nan 0.000 0.473 117 I N 1.718 122.175 120.570 -0.188 0.000 2.740 117 I HA 0.828 4.997 4.170 -0.001 0.000 0.303 117 I C -2.062 173.847 176.117 -0.347 0.000 1.044 117 I CA -1.010 60.284 61.300 -0.009 0.000 1.064 117 I CB 1.097 39.186 38.000 0.149 0.000 1.249 117 I HN 0.554 nan 8.210 nan 0.000 0.433 118 F N 5.718 125.652 119.950 -0.026 0.000 2.569 118 F HA 0.647 5.173 4.527 -0.001 0.000 0.312 118 F C -2.416 173.169 175.800 -0.358 0.000 1.109 118 F CA -2.063 55.815 58.000 -0.202 0.000 0.919 118 F CB 1.557 40.467 39.000 -0.150 0.000 1.211 118 F HN 0.258 nan 8.300 nan 0.000 0.446 119 P HA 0.275 nan 4.420 nan 0.000 0.277 119 P C -2.612 174.524 177.300 -0.274 0.000 1.240 119 P CA -1.388 61.338 63.100 -0.624 0.000 0.798 119 P CB 0.243 31.500 31.700 -0.738 0.000 0.979 120 P HA -0.018 nan 4.420 nan 0.000 0.262 120 P C 0.033 177.216 177.300 -0.195 0.000 1.182 120 P CA 0.422 63.320 63.100 -0.337 0.000 0.761 120 P CB 0.029 31.341 31.700 -0.648 0.000 0.795 121 S N 1.345 116.960 115.700 -0.141 0.000 2.569 121 S HA -0.021 4.448 4.470 -0.001 0.000 0.274 121 S C 1.605 176.167 174.600 -0.063 0.000 1.353 121 S CA 0.045 58.194 58.200 -0.084 0.000 1.023 121 S CB 0.524 63.681 63.200 -0.072 0.000 0.876 121 S HN 0.434 nan 8.310 nan 0.000 0.540 122 S N 0.803 116.483 115.700 -0.033 0.000 2.383 122 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 122 S C 1.578 176.168 174.600 -0.017 0.000 1.026 122 S CA 1.498 59.690 58.200 -0.014 0.000 0.981 122 S CB -0.686 62.512 63.200 -0.004 0.000 0.818 122 S HN 0.782 nan 8.310 nan 0.000 0.472 123 E N 1.076 121.261 120.200 -0.025 0.000 2.047 123 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 123 E C 2.176 178.757 176.600 -0.032 0.000 0.987 123 E CA 1.151 57.536 56.400 -0.024 0.000 0.799 123 E CB -0.368 29.317 29.700 -0.026 0.000 0.752 123 E HN 0.604 nan 8.360 nan 0.000 0.449 124 Q N 0.417 120.187 119.800 -0.050 0.000 2.170 124 Q HA -0.130 4.210 4.340 -0.001 0.000 0.203 124 Q C 1.932 177.899 176.000 -0.055 0.000 0.976 124 Q CA 0.890 56.657 55.803 -0.062 0.000 0.858 124 Q CB -0.086 28.596 28.738 -0.092 0.000 0.907 124 Q HN 0.312 nan 8.270 nan 0.000 0.433 125 L N 0.151 121.344 121.223 -0.051 0.000 2.450 125 L HA -0.139 4.201 4.340 -0.001 0.000 0.224 125 L C 1.809 178.679 176.870 0.000 0.000 1.149 125 L CA 0.951 55.779 54.840 -0.020 0.000 0.816 125 L CB -0.074 41.992 42.059 0.011 0.000 0.932 125 L HN 0.264 nan 8.230 nan 0.000 0.449 126 T N -2.524 112.025 114.554 -0.008 0.000 3.031 126 T HA -0.030 4.320 4.350 -0.001 0.000 0.254 126 T C 1.864 176.561 174.700 -0.006 0.000 1.060 126 T CA 0.647 62.746 62.100 -0.002 0.000 1.135 126 T CB 0.238 69.103 68.868 -0.004 0.000 0.896 126 T HN 0.166 nan 8.240 nan 0.000 0.472 127 S N 0.567 116.258 115.700 -0.015 0.000 2.603 127 S HA 0.253 4.723 4.470 -0.001 0.000 0.229 127 S C 1.789 176.381 174.600 -0.013 0.000 0.972 127 S CA 0.573 58.763 58.200 -0.017 0.000 0.935 127 S CB -0.427 62.758 63.200 -0.026 0.000 0.769 127 S HN 0.761 nan 8.310 nan 0.000 0.536 128 G N 0.688 109.484 108.800 -0.007 0.000 2.143 128 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.248 128 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.248 128 G C 0.139 175.037 174.900 -0.004 0.000 0.991 128 G CA -0.119 44.982 45.100 0.002 0.000 0.689 128 G HN 0.871 nan 8.290 nan 0.000 0.522 129 G N -1.449 107.335 108.800 -0.026 0.000 2.605 129 G HA2 0.973 4.933 3.960 -0.001 0.000 0.296 129 G HA3 0.973 4.933 3.960 -0.001 0.000 0.296 129 G C -0.646 174.195 174.900 -0.100 0.000 1.304 129 G CA -0.025 45.045 45.100 -0.049 0.000 0.941 129 G HN 1.757 nan 8.290 nan 0.000 0.475 130 A N 0.520 123.249 122.820 -0.152 0.000 2.497 130 A HA 0.726 5.046 4.320 -0.001 0.000 0.280 130 A C -0.298 177.094 177.584 -0.320 0.000 1.065 130 A CA -0.270 51.577 52.037 -0.316 0.000 0.781 130 A CB 0.998 19.672 19.000 -0.543 0.000 1.289 130 A HN 1.693 nan 8.150 nan 0.000 0.415 131 S N 0.861 116.381 115.700 -0.300 0.000 2.482 131 S HA 0.762 5.231 4.470 -0.001 0.000 0.303 131 S C -0.465 173.963 174.600 -0.286 0.000 1.091 131 S CA -0.752 57.283 58.200 -0.275 0.000 1.057 131 S CB 1.654 64.730 63.200 -0.208 0.000 1.031 131 S HN 0.935 nan 8.310 nan 0.000 0.485 132 V N 2.904 122.635 119.914 -0.305 0.000 2.370 132 V HA 0.434 4.553 4.120 -0.001 0.000 0.279 132 V C -0.169 175.882 176.094 -0.072 0.000 1.029 132 V CA -0.692 61.520 62.300 -0.147 0.000 0.870 132 V CB 1.145 32.926 31.823 -0.069 0.000 0.984 132 V HN 0.816 nan 8.190 nan 0.000 0.451 133 V N 4.018 123.965 119.914 0.054 0.000 2.532 133 V HA 0.472 4.592 4.120 -0.001 0.000 0.295 133 V C -0.083 176.115 176.094 0.174 0.000 1.041 133 V CA -0.376 61.919 62.300 -0.009 0.000 0.926 133 V CB 1.731 33.353 31.823 -0.335 0.000 0.992 133 V HN 1.023 nan 8.190 nan 0.000 0.457 134 c N 6.200 124.869 118.600 0.116 0.000 2.446 134 c HA 0.700 5.269 4.570 -0.001 0.000 0.329 134 c C -0.975 173.104 174.090 -0.018 0.000 1.166 134 c CA -0.733 55.658 56.329 0.102 0.000 1.341 134 c CB -0.015 42.521 42.510 0.045 0.000 1.970 134 c HN 0.666 nan 8.230 nan 0.000 0.452 135 F N 5.691 125.784 119.950 0.239 0.000 2.420 135 F HA 0.642 5.168 4.527 -0.001 0.000 0.342 135 F C 0.265 176.156 175.800 0.150 0.000 1.113 135 F CA -0.939 57.162 58.000 0.168 0.000 1.059 135 F CB 1.248 40.353 39.000 0.175 0.000 1.128 135 F HN 0.328 nan 8.300 nan 0.000 0.475 136 L N 4.638 126.096 121.223 0.391 0.000 2.366 136 L HA 0.425 4.765 4.340 -0.001 0.000 0.266 136 L C -0.826 176.326 176.870 0.471 0.000 1.010 136 L CA -0.288 54.772 54.840 0.366 0.000 0.879 136 L CB 0.650 42.876 42.059 0.279 0.000 1.228 136 L HN 0.670 nan 8.230 nan 0.000 0.439 137 N N 2.430 121.301 118.700 0.285 0.000 2.404 137 N HA 0.391 5.131 4.740 -0.001 0.000 0.297 137 N C -0.443 175.075 175.510 0.013 0.000 1.163 137 N CA -1.022 52.072 53.050 0.075 0.000 0.864 137 N CB 0.944 39.426 38.487 -0.009 0.000 1.247 137 N HN 0.395 nan 8.380 nan 0.000 0.510 138 N N 0.601 119.194 118.700 -0.178 0.000 2.688 138 N HA -0.180 4.560 4.740 -0.001 0.000 0.258 138 N C -1.376 174.128 175.510 -0.009 0.000 1.016 138 N CA 0.996 53.970 53.050 -0.128 0.000 0.747 138 N CB -1.235 37.228 38.487 -0.039 0.000 0.895 138 N HN 0.404 nan 8.380 nan 0.000 0.543 139 F N -1.230 118.769 119.950 0.081 0.000 2.575 139 F HA 0.842 5.369 4.527 -0.001 0.000 0.330 139 F C -0.230 175.695 175.800 0.210 0.000 1.056 139 F CA -1.465 56.554 58.000 0.032 0.000 0.964 139 F CB 1.171 40.035 39.000 -0.227 0.000 1.258 139 F HN 0.044 nan 8.300 nan 0.000 0.484 140 Y N 1.290 121.828 120.300 0.396 0.000 2.521 140 Y HA 0.427 4.977 4.550 -0.001 0.000 0.326 140 Y C -2.958 173.224 175.900 0.469 0.000 1.176 140 Y CA -2.029 56.320 58.100 0.415 0.000 1.079 140 Y CB 2.313 40.937 38.460 0.274 0.000 1.341 140 Y HN 0.560 nan 8.280 nan 0.000 0.456 141 P HA 0.066 nan 4.420 nan 0.000 0.275 141 P C -0.206 176.944 177.300 -0.251 0.000 1.270 141 P CA 0.019 62.625 63.100 -0.824 0.000 0.791 141 P CB 1.016 32.365 31.700 -0.584 0.000 1.089 142 K N -0.330 119.717 120.400 -0.588 0.000 2.063 142 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 142 K C 0.124 176.591 176.600 -0.222 0.000 1.048 142 K CA 1.181 57.120 56.287 -0.580 0.000 0.928 142 K CB -0.823 30.860 32.500 -1.362 0.000 0.713 142 K HN 0.275 nan 8.250 nan 0.000 0.442 143 D N 1.711 121.964 120.400 -0.245 0.000 2.451 143 D HA 0.065 4.704 4.640 -0.001 0.000 0.254 143 D C -0.388 175.878 176.300 -0.056 0.000 1.204 143 D CA 0.718 54.624 54.000 -0.158 0.000 0.896 143 D CB 0.516 41.223 40.800 -0.155 0.000 1.136 143 D HN 0.253 nan 8.370 nan 0.000 0.499 144 I N 2.235 122.747 120.570 -0.097 0.000 2.994 144 I HA 0.342 4.512 4.170 -0.001 0.000 0.306 144 I C -1.434 174.661 176.117 -0.036 0.000 1.195 144 I CA -0.707 60.511 61.300 -0.137 0.000 1.001 144 I CB 2.519 40.193 38.000 -0.542 0.000 1.244 144 I HN 0.131 nan 8.210 nan 0.000 0.437 145 N N 4.181 122.860 118.700 -0.034 0.000 2.260 145 N HA 0.770 5.510 4.740 -0.001 0.000 0.293 145 N C -2.138 173.368 175.510 -0.007 0.000 1.058 145 N CA -0.389 52.671 53.050 0.017 0.000 0.824 145 N CB 2.219 40.711 38.487 0.008 0.000 1.551 145 N HN 0.354 nan 8.380 nan 0.000 0.475 146 V N 2.463 122.391 119.914 0.024 0.000 2.686 146 V HA 0.543 4.663 4.120 -0.001 0.000 0.306 146 V C -0.845 175.241 176.094 -0.014 0.000 1.065 146 V CA -0.876 61.402 62.300 -0.037 0.000 0.894 146 V CB 1.781 33.569 31.823 -0.059 0.000 1.004 146 V HN 0.781 nan 8.190 nan 0.000 0.424 147 K N 2.321 122.673 120.400 -0.079 0.000 2.378 147 K HA 0.650 4.970 4.320 -0.001 0.000 0.252 147 K C -1.783 174.761 176.600 -0.094 0.000 0.931 147 K CA -0.746 55.533 56.287 -0.013 0.000 0.794 147 K CB 2.208 34.709 32.500 0.002 0.000 1.181 147 K HN 0.486 nan 8.250 nan 0.000 0.425 148 W N 2.128 123.435 121.300 0.011 0.000 2.438 148 W HA 0.383 5.043 4.660 -0.001 0.000 0.324 148 W C -0.232 176.275 176.519 -0.019 0.000 1.119 148 W CA -0.310 57.042 57.345 0.012 0.000 1.221 148 W CB 1.711 31.189 29.460 0.030 0.000 1.253 148 W HN 0.398 nan 8.180 nan 0.000 0.555 149 K N 3.124 123.644 120.400 0.200 0.000 2.422 149 K HA 0.596 4.915 4.320 -0.001 0.000 0.251 149 K C -1.644 174.945 176.600 -0.017 0.000 0.933 149 K CA -1.265 55.053 56.287 0.052 0.000 0.798 149 K CB 2.648 35.136 32.500 -0.021 0.000 1.238 149 K HN 0.218 nan 8.250 nan 0.000 0.428 150 I N 2.722 123.198 120.570 -0.157 0.000 2.448 150 I HA 0.216 4.386 4.170 -0.001 0.000 0.281 150 I C -0.947 174.940 176.117 -0.383 0.000 1.027 150 I CA -0.024 61.036 61.300 -0.399 0.000 1.111 150 I CB 0.543 38.240 38.000 -0.504 0.000 1.236 150 I HN 0.649 nan 8.210 nan 0.000 0.452 151 D N 6.017 126.216 120.400 -0.335 0.000 2.716 151 D HA -0.172 4.468 4.640 -0.001 0.000 0.239 151 D C 1.055 177.267 176.300 -0.147 0.000 1.125 151 D CA 1.422 55.293 54.000 -0.215 0.000 0.681 151 D CB -0.999 39.687 40.800 -0.191 0.000 1.070 151 D HN 1.262 nan 8.370 nan 0.000 0.432 152 G N -0.037 108.688 108.800 -0.124 0.000 2.168 152 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 152 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 152 G C 0.197 175.052 174.900 -0.074 0.000 0.997 152 G CA 0.918 45.968 45.100 -0.083 0.000 0.708 152 G HN 1.306 nan 8.290 nan 0.000 0.520 153 S N -0.607 115.036 115.700 -0.094 0.000 2.774 153 S HA 0.623 5.093 4.470 -0.001 0.000 0.297 153 S C -0.216 174.349 174.600 -0.058 0.000 1.143 153 S CA 0.000 58.156 58.200 -0.073 0.000 1.090 153 S CB 2.215 65.363 63.200 -0.087 0.000 1.019 153 S HN 0.618 nan 8.310 nan 0.000 0.482 154 E N 1.978 122.165 120.200 -0.022 0.000 2.537 154 E HA -0.068 4.281 4.350 -0.001 0.000 0.269 154 E C -0.038 176.573 176.600 0.019 0.000 1.038 154 E CA 0.307 56.716 56.400 0.016 0.000 0.977 154 E CB 0.452 30.165 29.700 0.023 0.000 0.973 154 E HN 0.743 nan 8.360 nan 0.000 0.456 155 R N 2.710 123.249 120.500 0.064 0.000 2.510 155 R HA 0.088 4.427 4.340 -0.001 0.000 0.287 155 R C 0.096 176.445 176.300 0.081 0.000 1.084 155 R CA -0.546 55.584 56.100 0.049 0.000 0.934 155 R CB 0.951 31.266 30.300 0.026 0.000 1.201 155 R HN 0.552 nan 8.270 nan 0.000 0.431 156 Q N 1.259 121.094 119.800 0.057 0.000 2.297 156 Q HA 0.118 4.458 4.340 -0.001 0.000 0.203 156 Q C -0.192 175.833 176.000 0.042 0.000 0.931 156 Q CA 0.572 56.416 55.803 0.067 0.000 0.885 156 Q CB 0.324 29.095 28.738 0.056 0.000 0.991 156 Q HN 0.548 nan 8.270 nan 0.000 0.498 157 N N 0.374 119.086 118.700 0.020 0.000 2.508 157 N HA 0.165 4.904 4.740 -0.001 0.000 0.264 157 N C 0.919 176.411 175.510 -0.030 0.000 1.216 157 N CA 1.179 54.230 53.050 0.003 0.000 0.943 157 N CB 0.974 39.463 38.487 0.005 0.000 1.113 157 N HN 0.338 nan 8.380 nan 0.000 0.447 158 G N -0.429 108.347 108.800 -0.041 0.000 2.176 158 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 158 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 158 G C -0.166 174.655 174.900 -0.133 0.000 0.979 158 G CA 0.038 45.088 45.100 -0.084 0.000 0.641 158 G HN 0.466 nan 8.290 nan 0.000 0.530 159 V N 1.510 121.371 119.914 -0.089 0.000 2.465 159 V HA 0.680 4.799 4.120 -0.001 0.000 0.279 159 V C 0.576 176.653 176.094 -0.027 0.000 1.045 159 V CA -0.321 61.931 62.300 -0.081 0.000 0.938 159 V CB 1.650 33.492 31.823 0.031 0.000 0.986 159 V HN 0.298 nan 8.190 nan 0.000 0.467 160 L N 5.479 126.676 121.223 -0.045 0.000 2.381 160 L HA 0.596 4.935 4.340 -0.001 0.000 0.274 160 L C -0.568 176.253 176.870 -0.081 0.000 0.988 160 L CA -0.486 54.331 54.840 -0.038 0.000 0.824 160 L CB 2.031 44.060 42.059 -0.049 0.000 1.263 160 L HN 0.607 nan 8.230 nan 0.000 0.410 161 N N 1.450 120.062 118.700 -0.146 0.000 2.319 161 N HA 0.521 5.261 4.740 -0.001 0.000 0.305 161 N C -1.138 174.033 175.510 -0.564 0.000 1.103 161 N CA -0.439 52.333 53.050 -0.464 0.000 0.815 161 N CB 2.456 40.477 38.487 -0.777 0.000 1.288 161 N HN 0.394 nan 8.380 nan 0.000 0.493 162 S N 0.484 115.779 115.700 -0.675 0.000 2.549 162 S HA 0.700 5.169 4.470 -0.001 0.000 0.280 162 S C -1.870 172.504 174.600 -0.378 0.000 1.109 162 S CA -0.679 57.336 58.200 -0.308 0.000 0.905 162 S CB 0.974 64.126 63.200 -0.079 0.000 1.081 162 S HN 0.433 nan 8.310 nan 0.000 0.477 163 W N 2.967 124.354 121.300 0.145 0.000 2.900 163 W HA 0.290 4.950 4.660 -0.001 0.000 0.336 163 W C 0.211 176.818 176.519 0.146 0.000 1.064 163 W CA -0.710 56.736 57.345 0.169 0.000 1.237 163 W CB 1.428 30.995 29.460 0.177 0.000 1.391 163 W HN 0.822 nan 8.180 nan 0.000 0.468 164 T N -0.912 113.832 114.554 0.315 0.000 2.828 164 T HA 0.266 4.616 4.350 -0.001 0.000 0.290 164 T C -0.060 174.793 174.700 0.255 0.000 1.019 164 T CA -0.270 61.949 62.100 0.198 0.000 1.031 164 T CB 1.539 70.451 68.868 0.073 0.000 1.001 164 T HN 0.133 nan 8.240 nan 0.000 0.531 165 D N 0.416 120.920 120.400 0.173 0.000 2.348 165 D HA 0.214 4.853 4.640 -0.001 0.000 0.249 165 D C 0.188 176.492 176.300 0.007 0.000 1.110 165 D CA -0.458 53.660 54.000 0.197 0.000 0.967 165 D CB 0.598 41.490 40.800 0.154 0.000 1.139 165 D HN 0.737 nan 8.370 nan 0.000 0.466 166 Q N 1.145 120.878 119.800 -0.112 0.000 2.308 166 Q HA -0.087 4.253 4.340 -0.001 0.000 0.313 166 Q C 0.073 175.911 176.000 -0.269 0.000 1.075 166 Q CA 0.283 55.731 55.803 -0.592 0.000 0.995 166 Q CB 0.480 28.981 28.738 -0.395 0.000 1.107 166 Q HN 0.349 nan 8.270 nan 0.000 0.380 167 D N 1.780 122.004 120.400 -0.295 0.000 2.364 167 D HA -0.046 4.594 4.640 -0.001 0.000 0.236 167 D C -0.241 175.996 176.300 -0.105 0.000 1.221 167 D CA 0.321 54.225 54.000 -0.160 0.000 0.891 167 D CB 0.891 41.596 40.800 -0.158 0.000 1.190 167 D HN 0.635 nan 8.370 nan 0.000 0.449 168 S N 0.762 116.421 115.700 -0.067 0.000 2.556 168 S HA 0.072 4.542 4.470 -0.001 0.000 0.216 168 S C 0.964 175.539 174.600 -0.041 0.000 0.970 168 S CA -0.026 58.150 58.200 -0.041 0.000 0.912 168 S CB 0.496 63.682 63.200 -0.023 0.000 0.790 168 S HN 0.417 nan 8.310 nan 0.000 0.504 169 K N 0.102 120.469 120.400 -0.056 0.000 2.556 169 K HA 0.214 4.534 4.320 -0.001 0.000 0.201 169 K C 0.556 177.118 176.600 -0.063 0.000 1.423 169 K CA 0.056 56.313 56.287 -0.050 0.000 1.010 169 K CB 0.300 32.773 32.500 -0.044 0.000 1.409 169 K HN -0.012 nan 8.250 nan 0.000 0.538 170 D N 0.915 121.267 120.400 -0.081 0.000 2.240 170 D HA 0.050 4.689 4.640 -0.001 0.000 0.206 170 D C 0.127 176.358 176.300 -0.114 0.000 0.963 170 D CA 0.699 54.645 54.000 -0.091 0.000 0.863 170 D CB 0.510 41.252 40.800 -0.097 0.000 0.973 170 D HN -0.091 nan 8.370 nan 0.000 0.501 171 S N -0.598 115.022 115.700 -0.134 0.000 3.382 171 S HA -0.135 4.335 4.470 -0.001 0.000 0.293 171 S C 0.429 174.931 174.600 -0.164 0.000 1.262 171 S CA 0.680 58.793 58.200 -0.144 0.000 0.969 171 S CB -1.511 61.619 63.200 -0.116 0.000 1.136 171 S HN 0.226 nan 8.310 nan 0.000 0.635 172 T N 0.437 114.871 114.554 -0.200 0.000 2.881 172 T HA 0.664 5.013 4.350 -0.001 0.000 0.278 172 T C -0.301 174.138 174.700 -0.436 0.000 0.982 172 T CA -0.114 61.897 62.100 -0.148 0.000 0.989 172 T CB 0.606 69.406 68.868 -0.113 0.000 1.058 172 T HN 0.222 nan 8.240 nan 0.000 0.529 173 Y N -0.289 119.865 120.300 -0.245 0.000 2.536 173 Y HA 0.595 5.144 4.550 -0.001 0.000 0.347 173 Y C 0.321 175.499 175.900 -1.204 0.000 1.000 173 Y CA -0.751 57.055 58.100 -0.490 0.000 1.051 173 Y CB 2.309 40.598 38.460 -0.285 0.000 1.259 173 Y HN 0.573 nan 8.280 nan 0.000 0.468 174 S N 2.851 118.178 115.700 -0.622 0.000 2.627 174 S HA 0.737 5.207 4.470 -0.001 0.000 0.283 174 S C -1.386 173.277 174.600 0.106 0.000 1.127 174 S CA -0.937 56.968 58.200 -0.491 0.000 0.863 174 S CB 2.281 65.362 63.200 -0.200 0.000 1.121 174 S HN 0.660 nan 8.310 nan 0.000 0.479 175 M N 1.886 121.696 119.600 0.351 0.000 2.470 175 M HA 0.575 5.055 4.480 -0.001 0.000 0.285 175 M C -1.824 174.588 176.300 0.188 0.000 1.213 175 M CA -0.322 55.132 55.300 0.258 0.000 0.901 175 M CB 2.142 34.965 32.600 0.373 0.000 1.718 175 M HN 0.682 nan 8.290 nan 0.000 0.469 176 S N 2.283 117.997 115.700 0.023 0.000 2.561 176 S HA 0.666 5.136 4.470 -0.001 0.000 0.303 176 S C -1.375 173.194 174.600 -0.052 0.000 1.110 176 S CA -0.400 57.872 58.200 0.119 0.000 1.034 176 S CB 1.840 65.177 63.200 0.228 0.000 1.010 176 S HN 0.742 nan 8.310 nan 0.000 0.482 177 S N 2.738 118.455 115.700 0.029 0.000 2.537 177 S HA 0.839 5.308 4.470 -0.001 0.000 0.301 177 S C -1.111 173.584 174.600 0.158 0.000 1.092 177 S CA -0.334 57.938 58.200 0.120 0.000 1.048 177 S CB 1.350 64.742 63.200 0.320 0.000 1.053 177 S HN 0.821 nan 8.310 nan 0.000 0.501 178 T N 4.032 118.619 114.554 0.054 0.000 3.031 178 T HA 0.353 4.703 4.350 -0.001 0.000 0.305 178 T C -1.385 173.123 174.700 -0.321 0.000 0.985 178 T CA -0.447 61.583 62.100 -0.117 0.000 1.008 178 T CB 1.129 69.922 68.868 -0.125 0.000 1.005 178 T HN 0.466 nan 8.240 nan 0.000 0.444 179 L N 3.789 124.607 121.223 -0.675 0.000 2.264 179 L HA 0.574 4.914 4.340 -0.001 0.000 0.287 179 L C -0.297 176.313 176.870 -0.434 0.000 1.039 179 L CA 0.199 54.586 54.840 -0.754 0.000 0.829 179 L CB 0.637 41.842 42.059 -1.423 0.000 1.211 179 L HN 0.617 nan 8.230 nan 0.000 0.427 180 T N 6.716 121.109 114.554 -0.268 0.000 2.753 180 T HA 0.567 4.916 4.350 -0.001 0.000 0.297 180 T C 0.103 174.732 174.700 -0.118 0.000 0.981 180 T CA -0.232 61.758 62.100 -0.183 0.000 0.956 180 T CB 0.364 69.151 68.868 -0.135 0.000 0.936 180 T HN 0.439 nan 8.240 nan 0.000 0.463 181 L N 1.490 122.657 121.223 -0.093 0.000 2.267 181 L HA 0.611 4.951 4.340 -0.001 0.000 0.264 181 L C 0.721 177.592 176.870 0.002 0.000 1.021 181 L CA -1.230 53.605 54.840 -0.008 0.000 0.861 181 L CB 1.254 43.367 42.059 0.090 0.000 1.443 181 L HN 0.390 nan 8.230 nan 0.000 0.475 182 T N -0.308 114.278 114.554 0.053 0.000 2.909 182 T HA 0.066 4.416 4.350 -0.001 0.000 0.289 182 T C 0.914 175.676 174.700 0.103 0.000 1.005 182 T CA -0.374 61.758 62.100 0.053 0.000 1.084 182 T CB 1.472 70.374 68.868 0.056 0.000 0.975 182 T HN 0.551 nan 8.240 nan 0.000 0.509 183 K N 1.698 122.146 120.400 0.081 0.000 2.103 183 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 183 K C 1.098 177.804 176.600 0.177 0.000 1.048 183 K CA 1.695 58.066 56.287 0.140 0.000 0.930 183 K CB 0.030 32.582 32.500 0.086 0.000 0.716 183 K HN 0.478 nan 8.250 nan 0.000 0.444 184 D N 0.563 121.028 120.400 0.107 0.000 2.103 184 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 184 D C 1.801 178.152 176.300 0.086 0.000 0.978 184 D CA 1.045 55.091 54.000 0.077 0.000 0.829 184 D CB -0.037 40.789 40.800 0.044 0.000 0.981 184 D HN 0.435 nan 8.370 nan 0.000 0.464 185 E N -0.514 119.756 120.200 0.117 0.000 2.106 185 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 185 E C 2.061 178.808 176.600 0.245 0.000 0.984 185 E CA 0.482 56.968 56.400 0.142 0.000 0.806 185 E CB -0.098 29.692 29.700 0.149 0.000 0.750 185 E HN 0.246 nan 8.360 nan 0.000 0.458 186 Y N 1.901 122.294 120.300 0.154 0.000 2.128 186 Y HA -0.168 4.382 4.550 -0.001 0.000 0.284 186 Y C 1.602 177.650 175.900 0.247 0.000 1.154 186 Y CA 1.990 60.236 58.100 0.243 0.000 1.149 186 Y CB -0.057 38.464 38.460 0.102 0.000 0.976 186 Y HN 0.048 nan 8.280 nan 0.000 0.505 187 E N -0.089 120.107 120.200 -0.007 0.000 2.482 187 E HA -0.069 4.281 4.350 -0.001 0.000 0.196 187 E C 1.822 178.351 176.600 -0.117 0.000 1.047 187 E CA 0.242 56.554 56.400 -0.147 0.000 0.869 187 E CB -0.065 29.612 29.700 -0.038 0.000 0.836 187 E HN 0.558 nan 8.360 nan 0.000 0.520 188 R N 0.106 120.532 120.500 -0.124 0.000 2.297 188 R HA 0.072 4.411 4.340 -0.001 0.000 0.197 188 R C 0.620 176.618 176.300 -0.504 0.000 0.943 188 R CA 0.460 56.387 56.100 -0.288 0.000 1.038 188 R CB 0.284 30.381 30.300 -0.338 0.000 0.957 188 R HN 0.150 nan 8.270 nan 0.000 0.484 189 H N -1.999 117.031 119.070 -0.067 0.000 2.864 189 H HA 0.212 4.767 4.556 -0.001 0.000 0.354 189 H C 0.084 175.339 175.328 -0.123 0.000 1.208 189 H CA -0.727 55.245 56.048 -0.127 0.000 1.191 189 H CB 1.786 31.413 29.762 -0.225 0.000 1.889 189 H HN -0.165 nan 8.280 nan 0.000 0.574 190 N N -0.708 117.983 118.700 -0.015 0.000 2.325 190 N HA 0.005 4.745 4.740 -0.001 0.000 0.220 190 N C -0.700 174.781 175.510 -0.049 0.000 1.176 190 N CA 0.251 53.297 53.050 -0.007 0.000 0.861 190 N CB 0.945 39.427 38.487 -0.008 0.000 1.230 190 N HN 0.261 nan 8.380 nan 0.000 0.479 191 S N 0.520 116.090 115.700 -0.216 0.000 2.433 191 S HA 0.463 4.933 4.470 -0.001 0.000 0.310 191 S C -1.436 172.866 174.600 -0.496 0.000 1.097 191 S CA -0.335 57.717 58.200 -0.247 0.000 1.103 191 S CB 0.802 63.908 63.200 -0.158 0.000 0.992 191 S HN 0.152 nan 8.310 nan 0.000 0.469 192 Y N 1.242 121.290 120.300 -0.420 0.000 2.350 192 Y HA 0.506 5.055 4.550 -0.001 0.000 0.338 192 Y C 0.578 176.345 175.900 -0.222 0.000 0.961 192 Y CA -0.634 57.266 58.100 -0.333 0.000 1.100 192 Y CB 1.934 40.022 38.460 -0.620 0.000 1.179 192 Y HN 0.435 nan 8.280 nan 0.000 0.454 193 T N 2.299 116.883 114.554 0.050 0.000 2.876 193 T HA 0.346 4.696 4.350 -0.001 0.000 0.289 193 T C -1.392 173.201 174.700 -0.177 0.000 1.014 193 T CA -0.598 61.482 62.100 -0.033 0.000 0.986 193 T CB 1.332 70.162 68.868 -0.064 0.000 1.021 193 T HN 0.725 nan 8.240 nan 0.000 0.458 194 c N 3.866 122.268 118.600 -0.330 0.000 2.293 194 c HA 0.568 5.138 4.570 -0.001 0.000 0.323 194 c C -0.300 173.574 174.090 -0.361 0.000 1.240 194 c CA -0.444 55.489 56.329 -0.661 0.000 1.497 194 c CB -0.929 41.111 42.510 -0.784 0.000 2.171 194 c HN 0.921 nan 8.230 nan 0.000 0.465 195 E N 3.656 123.664 120.200 -0.320 0.000 2.171 195 E HA 0.633 4.983 4.350 -0.001 0.000 0.271 195 E C -0.591 175.913 176.600 -0.160 0.000 0.916 195 E CA -0.300 55.991 56.400 -0.181 0.000 0.774 195 E CB 1.949 31.575 29.700 -0.122 0.000 1.128 195 E HN 0.818 nan 8.360 nan 0.000 0.403 196 A N 2.528 125.281 122.820 -0.111 0.000 2.318 196 A HA 0.501 4.821 4.320 -0.001 0.000 0.317 196 A C -0.459 177.094 177.584 -0.053 0.000 1.159 196 A CA -0.602 51.380 52.037 -0.092 0.000 0.799 196 A CB 1.235 20.180 19.000 -0.093 0.000 1.194 196 A HN 0.480 nan 8.150 nan 0.000 0.479 197 T N 3.358 117.887 114.554 -0.042 0.000 2.788 197 T HA 0.444 4.794 4.350 -0.001 0.000 0.296 197 T C -0.612 174.097 174.700 0.016 0.000 1.009 197 T CA -0.012 62.078 62.100 -0.016 0.000 0.949 197 T CB -0.155 68.699 68.868 -0.023 0.000 0.946 197 T HN 0.712 nan 8.240 nan 0.000 0.453 198 H N 2.236 121.248 119.070 -0.096 0.000 2.821 198 H HA 0.327 4.883 4.556 -0.001 0.000 0.373 198 H C 0.983 176.274 175.328 -0.063 0.000 1.165 198 H CA -0.775 55.207 56.048 -0.110 0.000 1.154 198 H CB 1.833 31.510 29.762 -0.142 0.000 1.765 198 H HN 0.550 nan 8.280 nan 0.000 0.549 199 K N 1.451 121.437 120.400 -0.691 0.000 2.160 199 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 199 K C 1.378 177.763 176.600 -0.359 0.000 1.047 199 K CA 2.354 58.343 56.287 -0.497 0.000 0.930 199 K CB -0.223 31.986 32.500 -0.484 0.000 0.720 199 K HN 0.696 nan 8.250 nan 0.000 0.450 200 T N -1.695 112.609 114.554 -0.417 0.000 2.803 200 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 200 T C 1.269 175.966 174.700 -0.005 0.000 1.052 200 T CA 1.231 63.300 62.100 -0.050 0.000 1.136 200 T CB -0.148 68.838 68.868 0.197 0.000 0.864 200 T HN 0.194 nan 8.240 nan 0.000 0.467 201 S N -1.224 114.472 115.700 -0.006 0.000 2.638 201 S HA 0.529 4.999 4.470 -0.001 0.000 0.302 201 S C 0.905 175.494 174.600 -0.019 0.000 1.096 201 S CA -0.433 57.769 58.200 0.003 0.000 0.953 201 S CB 1.834 65.050 63.200 0.028 0.000 1.107 201 S HN 0.241 nan 8.310 nan 0.000 0.503 202 T N 1.591 116.137 114.554 -0.013 0.000 2.939 202 T HA 0.182 4.532 4.350 -0.001 0.000 0.254 202 T C 0.483 175.174 174.700 -0.015 0.000 1.041 202 T CA 0.533 62.622 62.100 -0.018 0.000 1.142 202 T CB -0.143 68.716 68.868 -0.014 0.000 0.874 202 T HN 0.510 nan 8.240 nan 0.000 0.452 203 S N 2.534 118.229 115.700 -0.009 0.000 2.537 203 S HA 0.405 4.874 4.470 -0.001 0.000 0.275 203 S C -2.452 172.142 174.600 -0.009 0.000 1.272 203 S CA -1.109 57.085 58.200 -0.010 0.000 1.050 203 S CB 1.053 64.249 63.200 -0.007 0.000 0.961 203 S HN 0.141 nan 8.310 nan 0.000 0.496 204 P HA 0.135 nan 4.420 nan 0.000 0.266 204 P C -0.600 176.689 177.300 -0.019 0.000 1.195 204 P CA -0.041 63.047 63.100 -0.021 0.000 0.768 204 P CB 0.264 31.945 31.700 -0.032 0.000 0.838 205 I N 2.291 122.850 120.570 -0.018 0.000 2.496 205 I HA 0.106 4.276 4.170 -0.001 0.000 0.285 205 I C -0.076 176.018 176.117 -0.038 0.000 1.080 205 I CA -0.182 61.109 61.300 -0.015 0.000 1.404 205 I CB 0.639 38.639 38.000 -0.001 0.000 1.403 205 I HN -0.012 nan 8.210 nan 0.000 0.539 206 V N 7.056 126.951 119.914 -0.032 0.000 2.409 206 V HA 0.456 4.576 4.120 -0.001 0.000 0.291 206 V C -0.113 175.959 176.094 -0.037 0.000 1.020 206 V CA -0.814 61.458 62.300 -0.047 0.000 0.848 206 V CB 1.453 33.252 31.823 -0.039 0.000 0.990 206 V HN 0.546 nan 8.190 nan 0.000 0.430 207 K N 3.227 123.595 120.400 -0.054 0.000 2.397 207 K HA 0.832 5.152 4.320 -0.001 0.000 0.253 207 K C -0.481 176.112 176.600 -0.012 0.000 0.932 207 K CA -0.294 55.977 56.287 -0.027 0.000 0.795 207 K CB 2.398 34.878 32.500 -0.033 0.000 1.159 207 K HN 0.944 nan 8.250 nan 0.000 0.424 208 S N 1.072 116.802 115.700 0.049 0.000 2.643 208 S HA 0.834 5.303 4.470 -0.001 0.000 0.270 208 S C -1.054 173.672 174.600 0.209 0.000 1.166 208 S CA -0.942 57.310 58.200 0.087 0.000 0.815 208 S CB 1.407 64.608 63.200 0.002 0.000 1.139 208 S HN 0.521 nan 8.310 nan 0.000 0.472 209 F N -0.720 119.300 119.950 0.117 0.000 2.713 209 F HA 0.848 5.375 4.527 -0.001 0.000 0.311 209 F C -1.486 174.426 175.800 0.188 0.000 1.141 209 F CA -0.857 57.212 58.000 0.115 0.000 0.939 209 F CB 0.896 39.952 39.000 0.094 0.000 1.325 209 F HN 0.902 nan 8.300 nan 0.000 0.453 210 N N 1.063 119.910 118.700 0.245 0.000 2.509 210 N HA 0.449 5.189 4.740 -0.001 0.000 0.280 210 N C -0.556 175.137 175.510 0.305 0.000 1.306 210 N CA -0.754 52.387 53.050 0.151 0.000 0.782 210 N CB 1.446 39.977 38.487 0.073 0.000 1.493 210 N HN 1.152 nan 8.380 nan 0.000 0.498 211 R N 0.000 120.625 120.500 0.208 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.199 56.100 0.165 0.000 0.921 211 R CB 0.000 30.352 30.300 0.086 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535