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 3eff_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLESGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YYSYSAPVTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRGE 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 0.000 176.284 176.300 -0.027 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.048 0.000 0.688 2 I N 2.717 123.269 120.570 -0.030 0.000 2.330 2 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 2 I C 0.553 176.656 176.117 -0.023 0.000 1.001 2 I CA -0.708 60.585 61.300 -0.012 0.000 1.193 2 I CB 1.552 39.552 38.000 -0.000 0.000 1.345 2 I HN 0.162 nan 8.210 nan 0.000 0.461 3 Q N 5.784 125.580 119.800 -0.007 0.000 2.312 3 Q HA 0.519 4.859 4.340 -0.000 0.000 0.236 3 Q C -0.581 175.421 176.000 0.003 0.000 0.965 3 Q CA -0.345 55.456 55.803 -0.003 0.000 0.894 3 Q CB 1.927 30.671 28.738 0.010 0.000 1.225 3 Q HN 0.443 nan 8.270 nan 0.000 0.478 4 M N 1.583 121.189 119.600 0.009 0.000 2.142 4 M HA 0.283 4.763 4.480 -0.000 0.000 0.299 4 M C -0.888 175.446 176.300 0.056 0.000 0.960 4 M CA -0.513 54.799 55.300 0.021 0.000 0.920 4 M CB 1.387 33.984 32.600 -0.005 0.000 1.541 4 M HN 0.332 nan 8.290 nan 0.000 0.429 5 T N 2.315 116.912 114.554 0.073 0.000 2.743 5 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 5 T C -0.079 174.692 174.700 0.118 0.000 0.972 5 T CA -0.562 61.591 62.100 0.088 0.000 0.967 5 T CB 1.236 70.152 68.868 0.079 0.000 0.926 5 T HN 0.591 nan 8.240 nan 0.000 0.459 6 Q N 2.840 122.719 119.800 0.132 0.000 2.413 6 Q HA 0.446 4.786 4.340 -0.000 0.000 0.258 6 Q C -0.543 175.550 176.000 0.155 0.000 1.037 6 Q CA -0.458 55.450 55.803 0.174 0.000 0.764 6 Q CB 0.920 29.784 28.738 0.209 0.000 1.217 6 Q HN 0.683 nan 8.270 nan 0.000 0.490 7 S N 4.914 120.701 115.700 0.144 0.000 2.585 7 S HA 0.668 5.138 4.470 -0.000 0.000 0.277 7 S C -2.422 172.244 174.600 0.110 0.000 1.241 7 S CA -1.260 57.006 58.200 0.110 0.000 1.041 7 S CB 1.094 64.347 63.200 0.089 0.000 0.987 7 S HN 0.569 nan 8.310 nan 0.000 0.512 8 P HA 0.367 nan 4.420 nan 0.000 0.287 8 P C 0.367 177.713 177.300 0.077 0.000 1.279 8 P CA -0.624 62.518 63.100 0.070 0.000 0.867 8 P CB 1.431 33.162 31.700 0.052 0.000 1.127 9 S N 0.999 116.740 115.700 0.068 0.000 2.369 9 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 9 S C 1.079 175.719 174.600 0.068 0.000 1.043 9 S CA 1.771 60.012 58.200 0.068 0.000 1.074 9 S CB -0.732 62.500 63.200 0.053 0.000 0.962 9 S HN 0.842 nan 8.310 nan 0.000 0.433 10 S N 0.099 115.833 115.700 0.057 0.000 2.537 10 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 10 S C -1.071 173.563 174.600 0.056 0.000 1.142 10 S CA -1.126 57.109 58.200 0.059 0.000 0.870 10 S CB 1.909 65.136 63.200 0.045 0.000 1.112 10 S HN 0.566 nan 8.310 nan 0.000 0.466 11 L N 0.638 121.902 121.223 0.067 0.000 2.438 11 L HA 0.835 5.175 4.340 -0.000 0.000 0.270 11 L C -0.778 176.146 176.870 0.089 0.000 0.972 11 L CA -0.352 54.527 54.840 0.066 0.000 0.831 11 L CB 1.966 44.056 42.059 0.050 0.000 1.273 11 L HN 0.783 nan 8.230 nan 0.000 0.405 12 S N 3.489 119.240 115.700 0.085 0.000 2.554 12 S HA 0.958 5.428 4.470 -0.000 0.000 0.278 12 S C -0.316 174.352 174.600 0.114 0.000 1.242 12 S CA 0.370 58.634 58.200 0.107 0.000 1.051 12 S CB 1.296 64.566 63.200 0.117 0.000 0.986 12 S HN 1.275 nan 8.310 nan 0.000 0.502 13 A N 2.963 125.868 122.820 0.142 0.000 2.581 13 A HA 0.605 4.925 4.320 -0.000 0.000 0.294 13 A C -0.338 177.354 177.584 0.181 0.000 1.035 13 A CA -0.758 51.360 52.037 0.136 0.000 0.684 13 A CB 0.676 19.745 19.000 0.114 0.000 1.282 13 A HN 0.725 nan 8.150 nan 0.000 0.417 14 S N -0.800 114.978 115.700 0.129 0.000 2.661 14 S HA 0.563 5.033 4.470 -0.000 0.000 0.265 14 S C 0.539 175.223 174.600 0.140 0.000 1.225 14 S CA 0.152 58.432 58.200 0.134 0.000 0.986 14 S CB 1.367 64.608 63.200 0.068 0.000 1.008 14 S HN 1.834 nan 8.310 nan 0.000 0.565 15 V N 0.322 120.305 119.914 0.114 0.000 2.904 15 V HA 0.610 4.730 4.120 -0.000 0.000 0.305 15 V C 1.162 177.258 176.094 0.004 0.000 1.067 15 V CA 1.015 63.344 62.300 0.048 0.000 1.044 15 V CB 0.368 32.215 31.823 0.041 0.000 1.050 15 V HN 1.223 nan 8.190 nan 0.000 0.475 16 G N 4.060 112.838 108.800 -0.035 0.000 2.320 16 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 16 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 16 G C -0.053 174.822 174.900 -0.042 0.000 1.033 16 G CA 0.353 45.428 45.100 -0.042 0.000 0.620 16 G HN 0.928 nan 8.290 nan 0.000 0.517 17 D N 0.189 120.575 120.400 -0.025 0.000 2.390 17 D HA 0.434 5.073 4.640 -0.000 0.000 0.236 17 D C 0.850 177.122 176.300 -0.047 0.000 1.189 17 D CA 0.169 54.156 54.000 -0.022 0.000 0.887 17 D CB 0.383 41.186 40.800 0.005 0.000 1.198 17 D HN 0.415 nan 8.370 nan 0.000 0.444 18 R N 1.107 121.580 120.500 -0.046 0.000 2.215 18 R HA 0.378 4.718 4.340 -0.000 0.000 0.337 18 R C -1.487 174.776 176.300 -0.062 0.000 1.010 18 R CA -0.562 55.500 56.100 -0.064 0.000 0.871 18 R CB 0.336 30.602 30.300 -0.057 0.000 1.134 18 R HN 0.201 nan 8.270 nan 0.000 0.477 19 V N 3.724 123.587 119.914 -0.086 0.000 2.481 19 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 19 V C 0.176 176.197 176.094 -0.122 0.000 1.042 19 V CA -0.522 61.721 62.300 -0.094 0.000 0.928 19 V CB 1.684 33.439 31.823 -0.114 0.000 0.986 19 V HN 0.896 nan 8.190 nan 0.000 0.462 20 T N 2.828 117.318 114.554 -0.106 0.000 2.937 20 T HA 0.757 5.107 4.350 -0.000 0.000 0.297 20 T C -0.961 173.676 174.700 -0.106 0.000 0.991 20 T CA -0.464 61.565 62.100 -0.117 0.000 0.990 20 T CB 1.012 69.836 68.868 -0.073 0.000 0.991 20 T HN 0.332 nan 8.240 nan 0.000 0.440 21 I N 3.657 124.132 120.570 -0.157 0.000 2.441 21 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 21 I C 0.931 177.053 176.117 0.009 0.000 0.994 21 I CA -0.849 60.404 61.300 -0.079 0.000 1.144 21 I CB 2.419 40.346 38.000 -0.121 0.000 1.314 21 I HN 0.914 nan 8.210 nan 0.000 0.445 22 T N 0.905 115.535 114.554 0.127 0.000 2.910 22 T HA 0.613 4.963 4.350 -0.000 0.000 0.279 22 T C -0.504 174.411 174.700 0.359 0.000 0.989 22 T CA -0.816 61.418 62.100 0.223 0.000 0.968 22 T CB 1.903 70.859 68.868 0.148 0.000 1.135 22 T HN 0.773 nan 8.240 nan 0.000 0.562 23 c N 1.290 120.112 118.600 0.369 0.000 3.102 23 c HA 0.462 5.032 4.570 -0.000 0.000 0.386 23 c C -0.568 173.712 174.090 0.318 0.000 1.065 23 c CA -0.599 55.927 56.329 0.329 0.000 1.299 23 c CB -0.591 42.136 42.510 0.362 0.000 1.660 23 c HN 1.098 nan 8.230 nan 0.000 0.517 24 R N 3.505 124.140 120.500 0.224 0.000 2.254 24 R HA 0.696 5.036 4.340 -0.000 0.000 0.318 24 R C 0.496 176.897 176.300 0.168 0.000 1.031 24 R CA 0.309 56.535 56.100 0.210 0.000 0.905 24 R CB 1.415 31.795 30.300 0.134 0.000 1.050 24 R HN 0.908 nan 8.270 nan 0.000 0.456 25 A N 1.951 124.891 122.820 0.201 0.000 2.322 25 A HA 0.142 4.461 4.320 -0.000 0.000 0.269 25 A C 0.949 178.590 177.584 0.094 0.000 1.094 25 A CA -0.191 51.919 52.037 0.121 0.000 0.807 25 A CB 0.765 19.845 19.000 0.132 0.000 1.047 25 A HN 0.916 nan 8.150 nan 0.000 0.487 26 S N -0.075 115.663 115.700 0.063 0.000 2.607 26 S HA 0.196 4.666 4.470 -0.000 0.000 0.224 26 S C 0.396 175.030 174.600 0.058 0.000 0.969 26 S CA 0.660 58.892 58.200 0.053 0.000 0.927 26 S CB -0.678 62.543 63.200 0.035 0.000 0.772 26 S HN 1.166 nan 8.310 nan 0.000 0.533 27 Q N -0.287 119.559 119.800 0.076 0.000 3.044 27 Q HA 0.222 4.561 4.340 -0.000 0.000 0.299 27 Q C -1.267 174.801 176.000 0.114 0.000 0.896 27 Q CA -0.636 55.217 55.803 0.084 0.000 0.802 27 Q CB -0.169 28.616 28.738 0.077 0.000 1.649 27 Q HN 0.316 nan 8.270 nan 0.000 0.483 28 S N -0.096 115.671 115.700 0.112 0.000 2.702 28 S HA 0.058 4.528 4.470 -0.000 0.000 0.314 28 S C 0.400 175.098 174.600 0.164 0.000 1.244 28 S CA 0.324 58.590 58.200 0.109 0.000 1.058 28 S CB 0.791 64.052 63.200 0.101 0.000 0.783 28 S HN 0.566 nan 8.310 nan 0.000 0.503 29 V N 2.642 122.587 119.914 0.051 0.000 3.484 29 V HA 0.181 4.301 4.120 -0.000 0.000 0.252 29 V C 0.515 176.313 176.094 -0.494 0.000 1.282 29 V CA 0.666 62.962 62.300 -0.007 0.000 1.104 29 V CB -0.367 31.456 31.823 0.001 0.000 0.868 29 V HN 1.161 nan 8.190 nan 0.000 0.457 30 S N 1.467 116.962 115.700 -0.341 0.000 3.829 30 S HA -0.141 4.329 4.470 -0.000 0.000 0.461 30 S C 0.602 175.088 174.600 -0.190 0.000 0.849 30 S CA 0.734 58.717 58.200 -0.362 0.000 1.323 30 S CB -1.589 61.165 63.200 -0.742 0.000 0.872 30 S HN 1.728 nan 8.310 nan 0.000 0.613 31 S N -2.256 113.459 115.700 0.025 0.000 3.367 31 S HA -0.184 4.286 4.470 -0.000 0.000 0.375 31 S C 0.340 174.898 174.600 -0.070 0.000 0.962 31 S CA 0.884 59.150 58.200 0.110 0.000 1.229 31 S CB -1.579 61.678 63.200 0.095 0.000 0.905 31 S HN 2.253 nan 8.310 nan 0.000 0.482 32 A N 0.074 122.734 122.820 -0.266 0.000 3.105 32 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 32 A C 0.271 177.139 177.584 -1.194 0.000 0.977 32 A CA -0.193 51.526 52.037 -0.530 0.000 1.020 32 A CB 0.572 19.453 19.000 -0.199 0.000 1.098 32 A HN 0.652 nan 8.150 nan 0.000 0.497 33 V N -0.358 119.028 119.914 -0.881 0.000 3.406 33 V HA 0.946 5.066 4.120 -0.000 0.000 0.305 33 V C 0.581 176.330 176.094 -0.575 0.000 1.136 33 V CA 0.109 61.877 62.300 -0.886 0.000 1.011 33 V CB 1.697 32.903 31.823 -1.028 0.000 1.221 33 V HN 0.916 nan 8.190 nan 0.000 0.454 34 A N -0.544 122.032 122.820 -0.407 0.000 2.610 34 A HA 0.777 5.096 4.320 -0.000 0.000 0.291 34 A C -2.424 175.019 177.584 -0.234 0.000 1.086 34 A CA -0.560 51.468 52.037 -0.015 0.000 0.677 34 A CB 1.222 20.468 19.000 0.411 0.000 1.278 34 A HN 0.709 nan 8.150 nan 0.000 0.414 35 W N -0.300 121.094 121.300 0.156 0.000 2.883 35 W HA 0.696 5.356 4.660 -0.000 0.000 0.335 35 W C -1.405 175.095 176.519 -0.032 0.000 1.083 35 W CA -0.049 57.397 57.345 0.169 0.000 1.233 35 W CB 1.914 31.434 29.460 0.100 0.000 1.412 35 W HN 0.627 nan 8.180 nan 0.000 0.490 36 Y N 1.432 121.941 120.300 0.349 0.000 2.499 36 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 36 Y C -0.189 175.691 175.900 -0.034 0.000 0.987 36 Y CA -1.418 56.777 58.100 0.159 0.000 1.044 36 Y CB 2.337 40.903 38.460 0.177 0.000 1.245 36 Y HN 0.311 nan 8.280 nan 0.000 0.461 37 Q N 2.890 122.634 119.800 -0.094 0.000 2.331 37 Q HA 0.412 4.752 4.340 -0.000 0.000 0.267 37 Q C -1.510 174.378 176.000 -0.187 0.000 1.006 37 Q CA -0.818 54.732 55.803 -0.423 0.000 0.818 37 Q CB 1.662 30.091 28.738 -0.516 0.000 1.276 37 Q HN 0.781 nan 8.270 nan 0.000 0.450 38 Q N 4.002 123.681 119.800 -0.203 0.000 2.290 38 Q HA 0.351 4.691 4.340 -0.000 0.000 0.269 38 Q C -1.485 174.487 176.000 -0.047 0.000 1.016 38 Q CA -0.601 55.178 55.803 -0.039 0.000 0.754 38 Q CB 1.369 30.184 28.738 0.127 0.000 1.247 38 Q HN 0.502 nan 8.270 nan 0.000 0.451 39 K N 4.666 125.055 120.400 -0.018 0.000 2.227 39 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 39 K C -2.431 174.184 176.600 0.026 0.000 1.041 39 K CA -1.873 54.420 56.287 0.011 0.000 0.905 39 K CB 1.032 33.543 32.500 0.017 0.000 1.068 39 K HN 0.452 nan 8.250 nan 0.000 0.470 40 P HA -0.190 nan 4.420 nan 0.000 0.243 40 P C 0.486 177.802 177.300 0.027 0.000 1.107 40 P CA 1.366 64.487 63.100 0.036 0.000 0.848 40 P CB -0.025 31.698 31.700 0.038 0.000 0.771 41 G N 1.642 110.456 108.800 0.024 0.000 2.211 41 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.201 41 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.201 41 G C -0.025 174.883 174.900 0.013 0.000 0.997 41 G CA -0.454 44.656 45.100 0.016 0.000 0.652 41 G HN 0.457 nan 8.290 nan 0.000 0.500 42 K N 0.453 120.862 120.400 0.016 0.000 2.328 42 K HA 0.828 5.148 4.320 -0.000 0.000 0.246 42 K C 0.237 176.846 176.600 0.015 0.000 0.955 42 K CA -0.086 56.209 56.287 0.013 0.000 0.817 42 K CB 1.883 34.391 32.500 0.013 0.000 1.208 42 K HN 0.696 nan 8.250 nan 0.000 0.432 43 A N 2.866 125.693 122.820 0.012 0.000 2.440 43 A HA 0.390 4.710 4.320 -0.000 0.000 0.251 43 A C -2.044 175.561 177.584 0.036 0.000 1.089 43 A CA -0.885 51.157 52.037 0.009 0.000 0.779 43 A CB -0.731 18.274 19.000 0.008 0.000 1.022 43 A HN 0.399 nan 8.150 nan 0.000 0.492 44 P HA -0.082 nan 4.420 nan 0.000 0.268 44 P C -0.417 176.981 177.300 0.163 0.000 1.171 44 P CA 0.688 63.873 63.100 0.141 0.000 0.761 44 P CB 0.325 32.119 31.700 0.156 0.000 0.786 45 K N 2.703 123.173 120.400 0.117 0.000 2.323 45 K HA 0.398 4.718 4.320 -0.000 0.000 0.259 45 K C -0.860 175.677 176.600 -0.105 0.000 0.947 45 K CA -0.991 55.304 56.287 0.014 0.000 0.819 45 K CB 0.764 33.242 32.500 -0.037 0.000 1.109 45 K HN 0.251 nan 8.250 nan 0.000 0.429 46 L N 5.329 126.424 121.223 -0.213 0.000 2.397 46 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 46 L C -0.287 176.415 176.870 -0.280 0.000 1.148 46 L CA 0.468 55.016 54.840 -0.488 0.000 0.825 46 L CB 0.656 42.476 42.059 -0.397 0.000 1.117 46 L HN 0.916 nan 8.230 nan 0.000 0.456 47 L N 3.934 125.008 121.223 -0.247 0.000 2.666 47 L HA 0.372 4.712 4.340 -0.000 0.000 0.184 47 L C -0.010 176.875 176.870 0.025 0.000 1.092 47 L CA -0.080 54.675 54.840 -0.141 0.000 0.857 47 L CB 0.199 42.104 42.059 -0.258 0.000 1.281 47 L HN 0.445 nan 8.230 nan 0.000 0.489 48 I N 0.390 121.064 120.570 0.172 0.000 2.436 48 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 48 I C -1.319 175.060 176.117 0.437 0.000 1.010 48 I CA -0.684 60.833 61.300 0.363 0.000 1.098 48 I CB 1.941 40.224 38.000 0.473 0.000 1.266 48 I HN 0.119 nan 8.210 nan 0.000 0.434 49 Y N 4.311 124.740 120.300 0.215 0.000 2.658 49 Y HA 0.645 5.195 4.550 -0.000 0.000 0.362 49 Y C 0.208 176.284 175.900 0.292 0.000 1.017 49 Y CA -1.940 56.305 58.100 0.243 0.000 1.134 49 Y CB 0.664 39.221 38.460 0.162 0.000 1.144 49 Y HN 0.657 nan 8.280 nan 0.000 0.655 50 S N 0.485 116.270 115.700 0.143 0.000 4.530 50 S HA 0.248 4.718 4.470 -0.000 0.000 0.055 50 S C 0.966 175.645 174.600 0.133 0.000 0.852 50 S CA 0.484 58.711 58.200 0.045 0.000 1.039 50 S CB -1.314 61.840 63.200 -0.077 0.000 0.509 50 S HN 1.943 nan 8.310 nan 0.000 0.791 51 A N 0.081 123.041 122.820 0.234 0.000 3.891 51 A HA -0.222 4.098 4.320 -0.000 0.000 0.247 51 A C 1.696 179.486 177.584 0.344 0.000 0.892 51 A CA 2.448 54.708 52.037 0.371 0.000 1.522 51 A CB -2.784 16.480 19.000 0.440 0.000 0.963 51 A HN 1.426 nan 8.150 nan 0.000 0.773 52 S N -1.414 114.466 115.700 0.299 0.000 2.460 52 S HA 0.580 5.049 4.470 -0.000 0.000 0.185 52 S C 0.638 175.396 174.600 0.263 0.000 0.908 52 S CA 0.521 58.880 58.200 0.264 0.000 0.894 52 S CB -0.224 63.185 63.200 0.348 0.000 0.855 52 S HN 0.658 nan 8.310 nan 0.000 0.574 53 F N 2.334 122.393 119.950 0.181 0.000 2.485 53 F HA 0.415 4.942 4.527 -0.000 0.000 0.327 53 F C 0.065 176.128 175.800 0.439 0.000 1.203 53 F CA -0.854 57.328 58.000 0.303 0.000 1.295 53 F CB 0.353 39.588 39.000 0.392 0.000 1.191 53 F HN 0.249 nan 8.300 nan 0.000 0.588 54 L N -0.542 120.959 121.223 0.462 0.000 2.356 54 L HA 0.601 4.941 4.340 -0.000 0.000 0.277 54 L C -0.520 176.366 176.870 0.027 0.000 0.996 54 L CA -1.397 53.597 54.840 0.256 0.000 0.822 54 L CB 1.226 43.393 42.059 0.180 0.000 1.256 54 L HN 0.536 nan 8.230 nan 0.000 0.413 55 E N 2.027 122.113 120.200 -0.190 0.000 2.900 55 E HA -0.055 4.295 4.350 -0.000 0.000 0.259 55 E C 0.128 176.643 176.600 -0.143 0.000 0.918 55 E CA 0.767 56.968 56.400 -0.331 0.000 0.960 55 E CB 0.403 29.947 29.700 -0.260 0.000 0.908 55 E HN 0.800 nan 8.360 nan 0.000 0.511 56 S N 3.841 119.458 115.700 -0.139 0.000 2.670 56 S HA 0.276 4.746 4.470 -0.000 0.000 0.308 56 S C 0.753 175.333 174.600 -0.033 0.000 1.232 56 S CA 0.996 59.165 58.200 -0.052 0.000 1.126 56 S CB -0.870 62.304 63.200 -0.044 0.000 0.897 56 S HN 1.105 nan 8.310 nan 0.000 0.508 57 G N 3.125 111.923 108.800 -0.003 0.000 2.155 57 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.135 57 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.135 57 G C -0.328 174.590 174.900 0.029 0.000 1.023 57 G CA -0.209 44.895 45.100 0.008 0.000 0.688 57 G HN 0.865 nan 8.290 nan 0.000 0.499 58 V N 0.606 120.552 119.914 0.053 0.000 2.667 58 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 58 V C -1.704 174.488 176.094 0.163 0.000 1.048 58 V CA -1.773 60.600 62.300 0.121 0.000 0.928 58 V CB 1.935 33.834 31.823 0.126 0.000 1.004 58 V HN 0.142 nan 8.190 nan 0.000 0.444 59 P HA 0.106 nan 4.420 nan 0.000 0.265 59 P C 0.642 177.960 177.300 0.031 0.000 1.193 59 P CA 0.238 63.389 63.100 0.085 0.000 0.765 59 P CB 0.519 32.220 31.700 0.002 0.000 0.823 60 S N 2.464 118.137 115.700 -0.046 0.000 2.469 60 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 60 S C 1.314 175.844 174.600 -0.117 0.000 0.998 60 S CA 0.837 59.008 58.200 -0.049 0.000 0.957 60 S CB -0.480 62.689 63.200 -0.052 0.000 0.764 60 S HN 0.578 nan 8.310 nan 0.000 0.514 61 R N 0.498 120.829 120.500 -0.282 0.000 2.328 61 R HA 0.177 4.517 4.340 -0.000 0.000 0.200 61 R C -0.577 175.465 176.300 -0.430 0.000 0.983 61 R CA 0.220 56.092 56.100 -0.380 0.000 1.062 61 R CB -0.588 29.419 30.300 -0.488 0.000 0.956 61 R HN 0.290 nan 8.270 nan 0.000 0.479 62 F N 1.645 121.568 119.950 -0.046 0.000 2.411 62 F HA 0.329 4.856 4.527 -0.000 0.000 0.352 62 F C 0.311 176.079 175.800 -0.053 0.000 1.123 62 F CA -0.914 57.053 58.000 -0.054 0.000 1.044 62 F CB 1.841 40.835 39.000 -0.011 0.000 1.135 62 F HN 0.051 nan 8.300 nan 0.000 0.461 63 S N 1.829 117.594 115.700 0.109 0.000 2.595 63 S HA 0.937 5.407 4.470 -0.000 0.000 0.281 63 S C -0.712 173.885 174.600 -0.004 0.000 1.117 63 S CA -0.955 57.270 58.200 0.042 0.000 0.873 63 S CB 1.993 65.192 63.200 -0.002 0.000 1.108 63 S HN 0.863 nan 8.310 nan 0.000 0.477 64 G N 0.511 109.346 108.800 0.059 0.000 2.643 64 G HA2 0.613 4.573 3.960 -0.000 0.000 0.305 64 G HA3 0.613 4.573 3.960 -0.000 0.000 0.305 64 G C -0.907 174.076 174.900 0.138 0.000 1.387 64 G CA -0.695 44.481 45.100 0.127 0.000 0.982 64 G HN 1.369 nan 8.290 nan 0.000 0.501 65 S N 1.420 117.199 115.700 0.133 0.000 2.647 65 S HA 0.595 5.064 4.470 -0.000 0.000 0.300 65 S C -0.402 174.226 174.600 0.046 0.000 1.129 65 S CA -0.952 57.290 58.200 0.071 0.000 1.029 65 S CB 2.075 65.285 63.200 0.015 0.000 1.007 65 S HN 0.775 nan 8.310 nan 0.000 0.484 66 R N 1.629 122.121 120.500 -0.012 0.000 2.265 66 R HA 0.410 4.750 4.340 -0.000 0.000 0.314 66 R C -0.121 176.001 176.300 -0.296 0.000 1.053 66 R CA -0.140 55.797 56.100 -0.271 0.000 0.931 66 R CB 1.020 31.224 30.300 -0.159 0.000 1.024 66 R HN 0.702 nan 8.270 nan 0.000 0.457 67 S N 3.119 118.560 115.700 -0.431 0.000 2.481 67 S HA 0.264 4.733 4.470 -0.000 0.000 0.243 67 S C 0.855 175.293 174.600 -0.269 0.000 1.152 67 S CA 0.283 58.329 58.200 -0.257 0.000 1.168 67 S CB -0.063 63.031 63.200 -0.177 0.000 0.835 67 S HN 1.015 nan 8.310 nan 0.000 0.474 68 G N 1.602 110.224 108.800 -0.298 0.000 5.155 68 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.239 68 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.239 68 G C 0.940 175.720 174.900 -0.199 0.000 1.409 68 G CA 0.810 45.794 45.100 -0.192 0.000 0.927 68 G HN 0.615 nan 8.290 nan 0.000 0.710 69 T N 1.326 115.778 114.554 -0.170 0.000 2.955 69 T HA 0.279 4.629 4.350 -0.000 0.000 0.251 69 T C 0.224 174.916 174.700 -0.013 0.000 1.002 69 T CA 0.484 62.585 62.100 0.001 0.000 0.970 69 T CB 0.421 69.317 68.868 0.047 0.000 1.091 69 T HN 0.517 nan 8.240 nan 0.000 0.495 70 D N 1.237 121.508 120.400 -0.215 0.000 2.210 70 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 70 D C -1.074 174.986 176.300 -0.401 0.000 1.078 70 D CA 0.077 54.007 54.000 -0.116 0.000 0.875 70 D CB 1.166 41.928 40.800 -0.064 0.000 1.175 70 D HN 0.129 nan 8.370 nan 0.000 0.440 71 F N -0.054 119.981 119.950 0.141 0.000 2.577 71 F HA 0.394 4.921 4.527 -0.000 0.000 0.318 71 F C 0.398 176.378 175.800 0.299 0.000 1.065 71 F CA -0.575 57.566 58.000 0.235 0.000 0.929 71 F CB 2.391 41.559 39.000 0.281 0.000 1.237 71 F HN -0.047 nan 8.300 nan 0.000 0.468 72 T N 3.093 117.899 114.554 0.419 0.000 3.335 72 T HA 0.313 4.663 4.350 -0.000 0.000 0.321 72 T C -1.433 173.215 174.700 -0.088 0.000 0.960 72 T CA -0.423 61.775 62.100 0.163 0.000 1.034 72 T CB 1.029 69.935 68.868 0.064 0.000 1.040 72 T HN 0.502 nan 8.240 nan 0.000 0.454 73 L N 3.532 124.422 121.223 -0.556 0.000 2.349 73 L HA 0.765 5.105 4.340 -0.000 0.000 0.275 73 L C -0.322 176.292 176.870 -0.426 0.000 1.115 73 L CA 0.743 55.081 54.840 -0.836 0.000 0.820 73 L CB 0.961 41.993 42.059 -1.713 0.000 1.135 73 L HN 0.562 nan 8.230 nan 0.000 0.445 74 T N 6.362 120.770 114.554 -0.243 0.000 2.881 74 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 74 T C -0.339 174.310 174.700 -0.084 0.000 1.000 74 T CA -0.260 61.750 62.100 -0.151 0.000 0.978 74 T CB 0.890 69.693 68.868 -0.109 0.000 0.997 74 T HN 0.463 nan 8.240 nan 0.000 0.443 75 I N 2.983 123.485 120.570 -0.114 0.000 2.312 75 I HA 0.201 4.370 4.170 -0.000 0.000 0.291 75 I C 1.479 177.493 176.117 -0.172 0.000 1.031 75 I CA -0.352 60.849 61.300 -0.166 0.000 1.293 75 I CB 1.452 39.347 38.000 -0.175 0.000 1.403 75 I HN 0.656 nan 8.210 nan 0.000 0.484 76 S N 3.653 119.237 115.700 -0.193 0.000 2.462 76 S HA -0.177 4.293 4.470 -0.000 0.000 0.219 76 S C 0.973 175.492 174.600 -0.136 0.000 1.048 76 S CA 1.179 59.291 58.200 -0.146 0.000 1.119 76 S CB -0.109 63.002 63.200 -0.149 0.000 1.100 76 S HN 0.709 nan 8.310 nan 0.000 0.411 77 S N 1.526 117.133 115.700 -0.155 0.000 2.577 77 S HA 0.411 4.881 4.470 -0.000 0.000 0.294 77 S C -0.580 173.925 174.600 -0.158 0.000 1.161 77 S CA -0.746 57.378 58.200 -0.127 0.000 1.143 77 S CB -0.000 63.138 63.200 -0.104 0.000 0.991 77 S HN 0.331 nan 8.310 nan 0.000 0.475 78 L N 5.132 126.265 121.223 -0.150 0.000 2.706 78 L HA 0.079 4.419 4.340 -0.000 0.000 0.282 78 L C 0.705 177.467 176.870 -0.180 0.000 1.219 78 L CA 1.252 55.983 54.840 -0.182 0.000 0.935 78 L CB 0.097 42.073 42.059 -0.138 0.000 1.204 78 L HN 0.669 nan 8.230 nan 0.000 0.491 79 Q N 7.434 127.101 119.800 -0.221 0.000 2.225 79 Q HA 0.346 4.686 4.340 -0.000 0.000 0.177 79 Q C -1.677 174.204 176.000 -0.198 0.000 1.073 79 Q CA -0.909 54.789 55.803 -0.175 0.000 1.134 79 Q CB 0.087 28.730 28.738 -0.159 0.000 1.210 79 Q HN 0.502 nan 8.270 nan 0.000 0.599 80 P HA -0.033 nan 4.420 nan 0.000 0.228 80 P C 0.519 177.771 177.300 -0.080 0.000 1.166 80 P CA 0.932 64.000 63.100 -0.054 0.000 0.812 80 P CB 0.445 32.155 31.700 0.017 0.000 0.857 81 E N -0.170 119.973 120.200 -0.096 0.000 2.465 81 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 81 E C -0.090 176.462 176.600 -0.080 0.000 1.028 81 E CA 0.147 56.527 56.400 -0.034 0.000 0.899 81 E CB -0.820 28.887 29.700 0.012 0.000 1.032 81 E HN 0.073 nan 8.360 nan 0.000 0.468 82 D N 0.927 121.164 120.400 -0.272 0.000 2.538 82 D HA 0.107 4.747 4.640 -0.000 0.000 0.234 82 D C -0.931 175.289 176.300 -0.134 0.000 1.191 82 D CA -0.061 53.869 54.000 -0.117 0.000 0.828 82 D CB -0.518 40.245 40.800 -0.063 0.000 0.981 82 D HN 0.076 nan 8.370 nan 0.000 0.490 83 F N 1.098 121.142 119.950 0.157 0.000 2.371 83 F HA 0.557 5.084 4.527 -0.000 0.000 0.363 83 F C 0.773 176.640 175.800 0.112 0.000 1.122 83 F CA -0.781 57.310 58.000 0.151 0.000 1.129 83 F CB 1.113 40.171 39.000 0.096 0.000 1.173 83 F HN -0.080 nan 8.300 nan 0.000 0.489 84 A N 1.484 124.505 122.820 0.334 0.000 2.809 84 A HA 0.783 5.103 4.320 -0.000 0.000 0.310 84 A C -1.046 176.589 177.584 0.084 0.000 1.138 84 A CA -0.794 51.307 52.037 0.107 0.000 0.610 84 A CB 0.621 19.566 19.000 -0.092 0.000 1.432 84 A HN 0.350 nan 8.150 nan 0.000 0.597 85 T N 0.748 115.233 114.554 -0.116 0.000 2.794 85 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 85 T C -1.506 172.913 174.700 -0.469 0.000 0.987 85 T CA 0.184 62.159 62.100 -0.209 0.000 0.993 85 T CB 0.532 69.222 68.868 -0.297 0.000 0.939 85 T HN 0.336 nan 8.240 nan 0.000 0.449 86 Y N 1.846 121.958 120.300 -0.315 0.000 2.331 86 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 86 Y C -0.472 175.308 175.900 -0.200 0.000 0.976 86 Y CA -1.144 56.867 58.100 -0.148 0.000 1.137 86 Y CB 0.798 39.277 38.460 0.031 0.000 1.172 86 Y HN 0.567 nan 8.280 nan 0.000 0.478 87 Y N 1.581 122.077 120.300 0.327 0.000 2.387 87 Y HA 0.451 5.000 4.550 -0.000 0.000 0.336 87 Y C 0.036 176.123 175.900 0.312 0.000 1.067 87 Y CA -1.393 56.853 58.100 0.244 0.000 1.114 87 Y CB 1.438 39.893 38.460 -0.009 0.000 1.208 87 Y HN 0.608 nan 8.280 nan 0.000 0.458 88 c N 4.866 123.627 118.600 0.270 0.000 2.319 88 c HA 0.626 5.196 4.570 -0.000 0.000 0.335 88 c C -0.502 173.525 174.090 -0.106 0.000 1.274 88 c CA -0.252 55.886 56.329 -0.319 0.000 1.806 88 c CB -0.198 42.077 42.510 -0.392 0.000 2.329 88 c HN 0.933 nan 8.230 nan 0.000 0.524 89 Q N 3.652 123.322 119.800 -0.216 0.000 2.394 89 Q HA 0.623 4.963 4.340 -0.000 0.000 0.273 89 Q C -1.317 174.482 176.000 -0.334 0.000 1.089 89 Q CA -0.367 55.348 55.803 -0.146 0.000 0.812 89 Q CB 2.017 30.773 28.738 0.030 0.000 1.353 89 Q HN 0.873 nan 8.270 nan 0.000 0.438 90 Q N 1.518 121.124 119.800 -0.324 0.000 2.345 90 Q HA 0.374 4.714 4.340 -0.000 0.000 0.268 90 Q C -1.336 174.544 176.000 -0.199 0.000 1.054 90 Q CA -0.495 55.090 55.803 -0.363 0.000 0.835 90 Q CB 1.084 29.664 28.738 -0.264 0.000 1.339 90 Q HN 0.744 nan 8.270 nan 0.000 0.447 91 Y N 0.076 120.321 120.300 -0.092 0.000 2.742 91 Y HA 0.373 4.922 4.550 -0.000 0.000 0.248 91 Y C -0.171 175.758 175.900 0.049 0.000 1.132 91 Y CA -0.896 57.175 58.100 -0.048 0.000 1.142 91 Y CB 0.007 38.444 38.460 -0.037 0.000 1.222 91 Y HN 0.718 nan 8.280 nan 0.000 0.575 92 Y N 2.452 122.764 120.300 0.020 0.000 2.262 92 Y HA 0.107 4.657 4.550 -0.000 0.000 0.295 92 Y C 1.750 177.682 175.900 0.054 0.000 1.121 92 Y CA 0.242 58.364 58.100 0.036 0.000 1.144 92 Y CB -0.417 38.025 38.460 -0.029 0.000 1.043 92 Y HN 0.284 nan 8.280 nan 0.000 0.528 93 S N 0.125 115.752 115.700 -0.122 0.000 2.740 93 S HA -0.265 4.204 4.470 -0.000 0.000 0.257 93 S C -0.206 174.342 174.600 -0.087 0.000 1.436 93 S CA 0.609 58.704 58.200 -0.175 0.000 1.000 93 S CB -0.232 62.920 63.200 -0.081 0.000 0.855 93 S HN 0.459 nan 8.310 nan 0.000 0.525 94 Y N 1.154 121.328 120.300 -0.209 0.000 2.555 94 Y HA 0.435 4.985 4.550 -0.000 0.000 0.317 94 Y C -0.014 175.822 175.900 -0.107 0.000 0.928 94 Y CA -0.799 57.209 58.100 -0.154 0.000 1.116 94 Y CB 0.120 38.482 38.460 -0.163 0.000 1.169 94 Y HN 0.946 nan 8.280 nan 0.000 0.627 95 S N 0.837 116.457 115.700 -0.133 0.000 2.356 95 S HA 0.629 5.099 4.470 -0.000 0.000 0.171 95 S C -0.029 174.521 174.600 -0.083 0.000 1.399 95 S CA -0.239 57.865 58.200 -0.160 0.000 1.225 95 S CB -0.011 63.110 63.200 -0.131 0.000 1.271 95 S HN 1.079 nan 8.310 nan 0.000 0.427 96 A N 3.881 126.672 122.820 -0.047 0.000 1.627 96 A HA 0.004 4.324 4.320 -0.000 0.000 0.333 96 A C -0.568 176.993 177.584 -0.038 0.000 0.977 96 A CA 0.644 52.673 52.037 -0.014 0.000 1.496 96 A CB -1.577 17.402 19.000 -0.036 0.000 0.703 96 A HN 0.645 nan 8.150 nan 0.000 0.188 97 P HA -0.299 nan 4.420 nan 0.000 0.255 97 P C 0.558 177.798 177.300 -0.100 0.000 0.776 97 P CA 2.228 65.331 63.100 0.005 0.000 1.093 97 P CB -0.525 31.227 31.700 0.087 0.000 0.807 98 V N -2.055 117.757 119.914 -0.171 0.000 3.527 98 V HA -0.187 3.933 4.120 -0.000 0.000 0.280 98 V C 0.004 175.824 176.094 -0.457 0.000 1.401 98 V CA 1.715 63.757 62.300 -0.429 0.000 1.419 98 V CB -2.107 29.465 31.823 -0.418 0.000 0.830 98 V HN 0.398 nan 8.190 nan 0.000 0.367 99 T N 5.948 120.177 114.554 -0.541 0.000 3.262 99 T HA 0.479 4.828 4.350 -0.000 0.000 0.336 99 T C -0.453 174.047 174.700 -0.334 0.000 0.911 99 T CA -0.480 61.414 62.100 -0.343 0.000 1.154 99 T CB 0.189 68.947 68.868 -0.184 0.000 1.007 99 T HN 0.295 nan 8.240 nan 0.000 0.488 100 F N 1.451 121.327 119.950 -0.123 0.000 2.399 100 F HA 0.642 5.169 4.527 -0.000 0.000 0.313 100 F C 1.495 177.261 175.800 -0.056 0.000 1.202 100 F CA -0.165 57.759 58.000 -0.127 0.000 1.192 100 F CB 0.426 39.300 39.000 -0.210 0.000 1.256 100 F HN 0.560 nan 8.300 nan 0.000 0.558 101 G N -0.593 108.355 108.800 0.247 0.000 2.461 101 G HA2 0.298 4.258 3.960 -0.000 0.000 0.329 101 G HA3 0.298 4.258 3.960 -0.000 0.000 0.329 101 G C 0.000 175.049 174.900 0.248 0.000 1.170 101 G CA -0.563 44.652 45.100 0.192 0.000 0.935 101 G HN 0.656 nan 8.290 nan 0.000 0.492 102 Q N -0.203 119.713 119.800 0.192 0.000 2.376 102 Q HA 0.056 4.396 4.340 -0.000 0.000 0.211 102 Q C 1.383 177.556 176.000 0.288 0.000 0.986 102 Q CA 0.869 56.789 55.803 0.194 0.000 0.886 102 Q CB -0.232 28.589 28.738 0.137 0.000 0.927 102 Q HN 1.110 nan 8.270 nan 0.000 0.457 103 G N 0.406 109.396 108.800 0.315 0.000 2.778 103 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 103 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 103 G C -0.566 174.402 174.900 0.115 0.000 1.309 103 G CA -0.256 44.981 45.100 0.229 0.000 0.904 103 G HN 0.095 nan 8.290 nan 0.000 0.593 104 T N 2.020 116.631 114.554 0.094 0.000 2.859 104 T HA 0.610 4.960 4.350 -0.000 0.000 0.281 104 T C 0.334 175.091 174.700 0.096 0.000 1.005 104 T CA -0.434 61.728 62.100 0.104 0.000 1.025 104 T CB 1.736 70.676 68.868 0.120 0.000 0.977 104 T HN 0.702 nan 8.240 nan 0.000 0.458 105 K N 2.775 123.234 120.400 0.098 0.000 2.425 105 K HA 0.532 4.852 4.320 -0.000 0.000 0.259 105 K C -1.105 175.590 176.600 0.159 0.000 0.978 105 K CA -0.596 55.766 56.287 0.123 0.000 0.883 105 K CB 0.747 33.298 32.500 0.084 0.000 1.110 105 K HN 0.349 nan 8.250 nan 0.000 0.436 106 V N 4.527 124.589 119.914 0.248 0.000 2.432 106 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 106 V C -0.087 176.213 176.094 0.343 0.000 1.046 106 V CA -0.413 62.054 62.300 0.280 0.000 0.945 106 V CB 0.596 32.605 31.823 0.310 0.000 0.992 106 V HN 0.877 nan 8.190 nan 0.000 0.471 107 E N 4.822 125.117 120.200 0.157 0.000 2.320 107 E HA 0.612 4.962 4.350 -0.000 0.000 0.264 107 E C -0.473 175.907 176.600 -0.366 0.000 0.923 107 E CA -0.955 55.349 56.400 -0.159 0.000 0.796 107 E CB 2.082 31.765 29.700 -0.027 0.000 1.262 107 E HN 0.583 nan 8.360 nan 0.000 0.428 108 I N 1.368 121.434 120.570 -0.840 0.000 2.396 108 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 108 I C -0.231 175.859 176.117 -0.044 0.000 1.056 108 I CA -0.509 60.493 61.300 -0.496 0.000 1.365 108 I CB 0.429 38.064 38.000 -0.608 0.000 1.407 108 I HN 0.585 nan 8.210 nan 0.000 0.509 109 K N 7.838 128.278 120.400 0.065 0.000 2.202 109 K HA 0.451 4.770 4.320 -0.000 0.000 0.264 109 K C -0.760 175.814 176.600 -0.043 0.000 1.010 109 K CA -0.442 55.917 56.287 0.120 0.000 0.940 109 K CB 0.791 33.356 32.500 0.108 0.000 0.983 109 K HN 0.878 nan 8.250 nan 0.000 0.475 110 R N -0.354 119.973 120.500 -0.288 0.000 2.709 110 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 110 R C -1.122 174.845 176.300 -0.555 0.000 1.038 110 R CA -0.852 55.015 56.100 -0.389 0.000 0.872 110 R CB 0.133 30.228 30.300 -0.342 0.000 1.259 110 R HN 0.682 nan 8.270 nan 0.000 0.473 111 T N -0.365 114.011 114.554 -0.296 0.000 2.902 111 T HA 0.056 4.406 4.350 -0.000 0.000 0.317 111 T C 1.032 175.578 174.700 -0.256 0.000 1.064 111 T CA -0.258 61.720 62.100 -0.204 0.000 1.130 111 T CB 0.138 68.941 68.868 -0.109 0.000 1.073 111 T HN 0.427 nan 8.240 nan 0.000 0.524 112 V N 1.942 121.798 119.914 -0.097 0.000 3.672 112 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 112 V C 0.940 177.097 176.094 0.106 0.000 1.123 112 V CA 0.238 62.566 62.300 0.047 0.000 1.210 112 V CB -0.336 31.535 31.823 0.080 0.000 1.089 112 V HN 1.521 nan 8.190 nan 0.000 0.491 113 A N 0.226 123.207 122.820 0.267 0.000 2.594 113 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 113 A C -0.565 177.238 177.584 0.364 0.000 1.056 113 A CA -0.051 52.149 52.037 0.271 0.000 0.693 113 A CB 1.010 20.176 19.000 0.275 0.000 1.278 113 A HN 1.654 nan 8.150 nan 0.000 0.408 114 A N 1.991 124.946 122.820 0.224 0.000 2.269 114 A HA 0.974 5.293 4.320 -0.000 0.000 0.319 114 A C -2.722 174.902 177.584 0.067 0.000 1.110 114 A CA -1.685 50.448 52.037 0.160 0.000 0.847 114 A CB 0.598 19.659 19.000 0.102 0.000 1.161 114 A HN 0.591 nan 8.150 nan 0.000 0.497 115 P HA 0.310 nan 4.420 nan 0.000 0.306 115 P C -0.916 176.391 177.300 0.012 0.000 1.385 115 P CA -0.365 62.734 63.100 -0.001 0.000 0.915 115 P CB 1.535 33.072 31.700 -0.273 0.000 1.013 116 S N 2.186 117.943 115.700 0.096 0.000 2.457 116 S HA 0.151 4.621 4.470 -0.000 0.000 0.294 116 S C 0.748 175.337 174.600 -0.018 0.000 1.201 116 S CA -0.307 57.914 58.200 0.035 0.000 1.112 116 S CB -0.326 63.004 63.200 0.216 0.000 1.018 116 S HN 0.225 nan 8.310 nan 0.000 0.511 117 V N 4.918 124.691 119.914 -0.236 0.000 2.732 117 V HA 0.521 4.641 4.120 -0.000 0.000 0.297 117 V C -0.272 175.525 176.094 -0.495 0.000 1.060 117 V CA -0.067 62.108 62.300 -0.208 0.000 1.038 117 V CB 0.420 32.135 31.823 -0.180 0.000 1.003 117 V HN 0.715 nan 8.190 nan 0.000 0.481 118 F N 3.432 123.415 119.950 0.054 0.000 2.654 118 F HA 0.668 5.195 4.527 -0.000 0.000 0.308 118 F C -0.418 175.445 175.800 0.105 0.000 1.108 118 F CA -0.562 57.470 58.000 0.054 0.000 0.957 118 F CB 1.906 41.002 39.000 0.159 0.000 1.309 118 F HN 0.343 nan 8.300 nan 0.000 0.446 119 I N 2.202 122.886 120.570 0.189 0.000 2.607 119 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 119 I C -1.976 174.187 176.117 0.077 0.000 1.129 119 I CA -0.534 60.924 61.300 0.263 0.000 1.042 119 I CB 1.496 39.652 38.000 0.260 0.000 1.242 119 I HN 0.498 nan 8.210 nan 0.000 0.421 120 F N 7.721 127.772 119.950 0.169 0.000 2.427 120 F HA 0.540 5.067 4.527 -0.000 0.000 0.348 120 F C -2.260 173.532 175.800 -0.014 0.000 1.125 120 F CA -2.185 55.836 58.000 0.035 0.000 0.989 120 F CB 1.368 40.387 39.000 0.032 0.000 1.165 120 F HN 0.252 nan 8.300 nan 0.000 0.442 121 P HA 0.061 nan 4.420 nan 0.000 0.269 121 P C -2.327 174.907 177.300 -0.110 0.000 1.209 121 P CA -0.927 61.968 63.100 -0.341 0.000 0.776 121 P CB -0.075 31.049 31.700 -0.960 0.000 0.876 122 P HA -0.075 nan 4.420 nan 0.000 0.261 122 P C -0.311 176.901 177.300 -0.147 0.000 1.173 122 P CA 0.436 63.392 63.100 -0.241 0.000 0.760 122 P CB 0.145 31.488 31.700 -0.595 0.000 0.783 123 S N 2.272 117.914 115.700 -0.096 0.000 2.537 123 S HA -0.015 4.455 4.470 -0.000 0.000 0.286 123 S C 1.250 175.817 174.600 -0.056 0.000 1.299 123 S CA -0.357 57.809 58.200 -0.057 0.000 1.067 123 S CB 0.218 63.392 63.200 -0.044 0.000 0.864 123 S HN 0.572 nan 8.310 nan 0.000 0.494 124 D N 3.243 123.623 120.400 -0.032 0.000 2.242 124 D HA -0.359 4.281 4.640 -0.000 0.000 0.193 124 D C 1.481 177.770 176.300 -0.018 0.000 1.005 124 D CA 1.802 55.793 54.000 -0.016 0.000 0.856 124 D CB -0.851 39.946 40.800 -0.005 0.000 1.001 124 D HN 0.862 nan 8.370 nan 0.000 0.452 125 E N 0.958 121.148 120.200 -0.017 0.000 2.164 125 E HA -0.315 4.035 4.350 -0.000 0.000 0.206 125 E C 2.340 178.926 176.600 -0.022 0.000 1.032 125 E CA 1.526 57.916 56.400 -0.016 0.000 0.832 125 E CB -0.107 29.584 29.700 -0.016 0.000 0.742 125 E HN 0.343 nan 8.360 nan 0.000 0.460 126 Q N -0.230 119.548 119.800 -0.036 0.000 2.029 126 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 126 Q C 2.436 178.412 176.000 -0.040 0.000 0.999 126 Q CA 1.921 57.697 55.803 -0.046 0.000 0.857 126 Q CB -0.198 28.496 28.738 -0.074 0.000 0.926 126 Q HN 0.319 nan 8.270 nan 0.000 0.415 127 L N 1.017 122.216 121.223 -0.040 0.000 2.129 127 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 127 L C 2.249 179.119 176.870 -0.000 0.000 1.087 127 L CA 1.661 56.492 54.840 -0.015 0.000 0.757 127 L CB -0.433 41.632 42.059 0.009 0.000 0.896 127 L HN 0.100 nan 8.230 nan 0.000 0.434 128 K N -0.628 119.771 120.400 -0.003 0.000 2.211 128 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 128 K C 2.339 178.938 176.600 -0.001 0.000 1.047 128 K CA 1.431 57.719 56.287 0.001 0.000 0.935 128 K CB -0.219 32.281 32.500 -0.001 0.000 0.728 128 K HN 0.554 nan 8.250 nan 0.000 0.452 129 S N -0.758 114.937 115.700 -0.008 0.000 2.335 129 S HA -0.045 4.425 4.470 -0.000 0.000 0.217 129 S C 1.617 176.215 174.600 -0.004 0.000 1.032 129 S CA 1.250 59.444 58.200 -0.009 0.000 0.985 129 S CB 0.044 63.234 63.200 -0.016 0.000 0.896 129 S HN 0.379 nan 8.310 nan 0.000 0.445 130 G N -0.958 107.839 108.800 -0.005 0.000 3.288 130 G HA2 0.095 4.055 3.960 -0.000 0.000 0.219 130 G HA3 0.095 4.055 3.960 -0.000 0.000 0.219 130 G C -0.051 174.851 174.900 0.003 0.000 0.944 130 G CA 0.077 45.179 45.100 0.004 0.000 0.854 130 G HN 0.699 nan 8.290 nan 0.000 0.632 131 T N 1.035 115.581 114.554 -0.013 0.000 3.186 131 T HA 0.698 5.048 4.350 -0.000 0.000 0.320 131 T C 0.070 174.733 174.700 -0.062 0.000 0.955 131 T CA 0.375 62.462 62.100 -0.022 0.000 1.030 131 T CB 1.518 70.373 68.868 -0.023 0.000 1.013 131 T HN 1.127 nan 8.240 nan 0.000 0.454 132 A N 2.753 125.517 122.820 -0.094 0.000 2.302 132 A HA 0.874 5.194 4.320 -0.000 0.000 0.285 132 A C 0.264 177.704 177.584 -0.239 0.000 1.105 132 A CA -0.664 51.232 52.037 -0.235 0.000 0.816 132 A CB 0.463 19.183 19.000 -0.466 0.000 1.067 132 A HN 1.014 nan 8.150 nan 0.000 0.489 133 S N 0.306 115.846 115.700 -0.265 0.000 2.668 133 S HA 0.550 5.020 4.470 -0.000 0.000 0.277 133 S C -0.560 173.958 174.600 -0.138 0.000 1.170 133 S CA -0.669 57.420 58.200 -0.185 0.000 0.994 133 S CB 0.506 63.636 63.200 -0.117 0.000 1.051 133 S HN 0.739 nan 8.310 nan 0.000 0.484 134 V N 1.950 121.810 119.914 -0.091 0.000 3.385 134 V HA 0.792 4.912 4.120 -0.000 0.000 0.301 134 V C 0.285 176.521 176.094 0.238 0.000 1.082 134 V CA -0.404 61.984 62.300 0.147 0.000 1.085 134 V CB 1.436 33.450 31.823 0.318 0.000 1.152 134 V HN 1.335 nan 8.190 nan 0.000 0.465 135 V N 1.160 121.403 119.914 0.549 0.000 2.766 135 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 135 V C -0.422 176.012 176.094 0.566 0.000 1.237 135 V CA -0.519 62.093 62.300 0.519 0.000 0.934 135 V CB 0.835 32.786 31.823 0.215 0.000 1.068 135 V HN 1.105 nan 8.190 nan 0.000 0.451 136 c N 6.153 125.074 118.600 0.535 0.000 2.749 136 c HA 0.866 5.435 4.570 -0.000 0.000 0.296 136 c C 0.059 174.322 174.090 0.288 0.000 2.037 136 c CA -0.052 56.428 56.329 0.252 0.000 1.942 136 c CB 0.807 43.268 42.510 -0.082 0.000 1.929 136 c HN 1.207 nan 8.230 nan 0.000 0.552 137 L N 1.535 122.901 121.223 0.238 0.000 3.586 137 L HA 0.358 4.698 4.340 -0.000 0.000 0.267 137 L C -1.967 175.061 176.870 0.264 0.000 0.980 137 L CA -0.533 54.470 54.840 0.271 0.000 1.199 137 L CB 0.668 42.941 42.059 0.356 0.000 1.946 137 L HN 0.454 nan 8.230 nan 0.000 0.595 138 L N 4.280 125.643 121.223 0.233 0.000 2.280 138 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 138 L C -0.050 177.050 176.870 0.383 0.000 1.023 138 L CA -0.008 54.967 54.840 0.224 0.000 0.819 138 L CB 1.212 43.312 42.059 0.068 0.000 1.212 138 L HN 0.498 nan 8.230 nan 0.000 0.420 139 N N 1.928 120.844 118.700 0.360 0.000 2.405 139 N HA 0.349 5.089 4.740 -0.000 0.000 0.299 139 N C -0.668 174.989 175.510 0.246 0.000 1.075 139 N CA -0.454 52.774 53.050 0.297 0.000 0.884 139 N CB 0.744 39.419 38.487 0.313 0.000 1.194 139 N HN 0.464 nan 8.380 nan 0.000 0.491 140 N N 1.259 120.019 118.700 0.100 0.000 2.650 140 N HA -0.228 4.512 4.740 -0.000 0.000 0.300 140 N C -1.404 174.173 175.510 0.113 0.000 1.197 140 N CA 1.157 54.218 53.050 0.019 0.000 0.746 140 N CB -0.996 37.516 38.487 0.042 0.000 0.976 140 N HN 0.451 nan 8.380 nan 0.000 0.558 141 F N -0.455 119.547 119.950 0.087 0.000 2.814 141 F HA 0.886 5.413 4.527 -0.000 0.000 0.353 141 F C -0.810 175.162 175.800 0.287 0.000 1.177 141 F CA -1.436 56.622 58.000 0.097 0.000 1.036 141 F CB 1.259 40.188 39.000 -0.118 0.000 1.455 141 F HN 0.101 nan 8.300 nan 0.000 0.520 142 Y N 1.035 121.722 120.300 0.645 0.000 2.452 142 Y HA 0.443 4.993 4.550 -0.000 0.000 0.323 142 Y C -3.212 173.029 175.900 0.569 0.000 1.244 142 Y CA -2.099 56.324 58.100 0.538 0.000 1.158 142 Y CB 1.774 40.395 38.460 0.269 0.000 1.332 142 Y HN 0.559 nan 8.280 nan 0.000 0.456 143 P HA 0.270 nan 4.420 nan 0.000 0.279 143 P C 0.215 177.580 177.300 0.108 0.000 1.276 143 P CA -0.267 62.653 63.100 -0.300 0.000 0.801 143 P CB 1.473 33.029 31.700 -0.240 0.000 1.127 144 R N 0.023 120.336 120.500 -0.311 0.000 2.117 144 R HA -0.158 4.181 4.340 -0.000 0.000 0.243 144 R C 0.046 176.387 176.300 0.068 0.000 1.143 144 R CA 1.333 57.285 56.100 -0.248 0.000 0.968 144 R CB -0.576 29.231 30.300 -0.822 0.000 0.863 144 R HN 0.476 nan 8.270 nan 0.000 0.444 145 E N 0.514 120.694 120.200 -0.033 0.000 2.924 145 E HA 0.022 4.372 4.350 -0.000 0.000 0.236 145 E C -0.724 175.894 176.600 0.031 0.000 1.028 145 E CA 0.938 57.328 56.400 -0.016 0.000 0.952 145 E CB 0.525 30.198 29.700 -0.045 0.000 0.918 145 E HN 0.421 nan 8.360 nan 0.000 0.536 146 A N 3.367 126.188 122.820 0.003 0.000 2.564 146 A HA 0.773 5.093 4.320 -0.000 0.000 0.291 146 A C -1.134 176.423 177.584 -0.044 0.000 1.102 146 A CA -0.977 51.038 52.037 -0.038 0.000 0.660 146 A CB 1.597 20.458 19.000 -0.231 0.000 1.283 146 A HN 0.341 nan 8.150 nan 0.000 0.430 147 K N -0.017 120.345 120.400 -0.063 0.000 2.561 147 K HA 0.524 4.843 4.320 -0.000 0.000 0.254 147 K C -1.546 175.018 176.600 -0.059 0.000 0.942 147 K CA -0.566 55.698 56.287 -0.038 0.000 0.818 147 K CB 2.412 34.902 32.500 -0.018 0.000 1.306 147 K HN 1.289 nan 8.250 nan 0.000 0.435 148 V N 0.355 120.244 119.914 -0.043 0.000 2.448 148 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 148 V C -0.449 175.612 176.094 -0.055 0.000 1.025 148 V CA -0.566 61.676 62.300 -0.097 0.000 0.859 148 V CB 1.537 33.276 31.823 -0.140 0.000 0.988 148 V HN 0.728 nan 8.190 nan 0.000 0.431 149 Q N 3.226 122.975 119.800 -0.085 0.000 2.166 149 Q HA 0.591 4.931 4.340 -0.000 0.000 0.226 149 Q C -1.374 174.594 176.000 -0.053 0.000 0.989 149 Q CA -0.400 55.412 55.803 0.015 0.000 0.966 149 Q CB 2.218 30.961 28.738 0.010 0.000 1.173 149 Q HN 0.831 nan 8.270 nan 0.000 0.509 150 W N -0.278 121.019 121.300 -0.007 0.000 2.992 150 W HA 0.490 5.150 4.660 -0.000 0.000 0.342 150 W C -0.920 175.570 176.519 -0.048 0.000 1.176 150 W CA -0.445 56.895 57.345 -0.008 0.000 1.118 150 W CB 1.684 31.154 29.460 0.016 0.000 1.457 150 W HN 0.289 nan 8.180 nan 0.000 0.573 151 K N 1.766 122.304 120.400 0.230 0.000 2.635 151 K HA 0.336 4.656 4.320 -0.000 0.000 0.266 151 K C -1.453 175.081 176.600 -0.110 0.000 1.033 151 K CA -0.695 55.605 56.287 0.021 0.000 0.919 151 K CB 1.469 33.948 32.500 -0.035 0.000 1.289 151 K HN 0.273 nan 8.250 nan 0.000 0.463 152 V N -0.724 119.032 119.914 -0.263 0.000 2.318 152 V HA 0.413 4.533 4.120 -0.000 0.000 0.271 152 V C -0.395 175.402 176.094 -0.496 0.000 1.030 152 V CA -0.329 61.620 62.300 -0.585 0.000 0.844 152 V CB 0.626 31.958 31.823 -0.818 0.000 1.015 152 V HN 0.851 nan 8.190 nan 0.000 0.460 153 D N 3.504 123.681 120.400 -0.371 0.000 2.737 153 D HA -0.214 4.426 4.640 -0.000 0.000 0.243 153 D C 0.569 176.775 176.300 -0.157 0.000 1.109 153 D CA 1.216 55.085 54.000 -0.219 0.000 0.702 153 D CB -1.587 39.114 40.800 -0.165 0.000 1.068 153 D HN 1.071 nan 8.370 nan 0.000 0.432 154 N N -1.789 116.829 118.700 -0.136 0.000 2.678 154 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 154 N C -0.340 175.121 175.510 -0.082 0.000 1.119 154 N CA 0.663 53.658 53.050 -0.092 0.000 0.718 154 N CB -0.468 37.979 38.487 -0.067 0.000 1.060 154 N HN 0.498 nan 8.380 nan 0.000 0.552 155 A N 0.813 123.568 122.820 -0.108 0.000 2.311 155 A HA 0.460 4.779 4.320 -0.000 0.000 0.306 155 A C 0.193 177.737 177.584 -0.067 0.000 1.189 155 A CA -0.513 51.472 52.037 -0.086 0.000 0.791 155 A CB 1.032 19.966 19.000 -0.109 0.000 1.172 155 A HN 0.218 nan 8.150 nan 0.000 0.481 156 L N 2.318 123.523 121.223 -0.030 0.000 2.601 156 L HA 0.030 4.369 4.340 -0.000 0.000 0.277 156 L C -0.225 176.651 176.870 0.011 0.000 1.219 156 L CA 0.972 55.815 54.840 0.004 0.000 0.915 156 L CB 0.307 42.372 42.059 0.009 0.000 1.160 156 L HN 0.671 nan 8.230 nan 0.000 0.494 157 Q N 3.396 123.228 119.800 0.054 0.000 2.278 157 Q HA 0.286 4.625 4.340 -0.000 0.000 0.257 157 Q C -0.543 175.488 176.000 0.051 0.000 0.928 157 Q CA -0.019 55.809 55.803 0.041 0.000 0.932 157 Q CB 1.630 30.402 28.738 0.058 0.000 1.221 157 Q HN 0.638 nan 8.270 nan 0.000 0.434 158 S N 0.591 116.303 115.700 0.020 0.000 2.482 158 S HA 0.630 5.100 4.470 -0.000 0.000 0.303 158 S C -0.075 174.529 174.600 0.008 0.000 1.091 158 S CA 0.125 58.339 58.200 0.023 0.000 1.057 158 S CB 0.972 64.184 63.200 0.019 0.000 1.031 158 S HN 0.855 nan 8.310 nan 0.000 0.485 159 G N 4.051 112.859 108.800 0.013 0.000 2.325 159 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.274 159 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.274 159 G C 0.112 175.002 174.900 -0.018 0.000 0.921 159 G CA 0.673 45.775 45.100 0.003 0.000 1.340 159 G HN 1.182 nan 8.290 nan 0.000 0.447 160 N N -1.670 117.005 118.700 -0.041 0.000 2.240 160 N HA 0.048 4.787 4.740 -0.000 0.000 0.219 160 N C -0.307 175.118 175.510 -0.141 0.000 1.407 160 N CA 0.370 53.373 53.050 -0.077 0.000 1.137 160 N CB -0.350 38.089 38.487 -0.080 0.000 1.202 160 N HN 1.224 nan 8.380 nan 0.000 0.581 161 S N -0.021 115.621 115.700 -0.096 0.000 2.594 161 S HA 0.531 5.001 4.470 -0.000 0.000 0.296 161 S C -0.930 173.681 174.600 0.018 0.000 1.124 161 S CA -0.547 57.594 58.200 -0.097 0.000 1.011 161 S CB 2.294 65.459 63.200 -0.058 0.000 1.016 161 S HN 0.181 nan 8.310 nan 0.000 0.485 162 Q N 2.190 122.008 119.800 0.030 0.000 2.333 162 Q HA 0.409 4.749 4.340 -0.000 0.000 0.265 162 Q C -0.328 175.729 176.000 0.095 0.000 0.989 162 Q CA -0.475 55.360 55.803 0.053 0.000 0.842 162 Q CB 1.975 30.729 28.738 0.026 0.000 1.262 162 Q HN 0.723 nan 8.270 nan 0.000 0.451 163 E N 0.830 121.091 120.200 0.101 0.000 2.602 163 E HA 0.552 4.902 4.350 -0.000 0.000 0.255 163 E C -0.646 176.006 176.600 0.087 0.000 1.268 163 E CA -0.473 55.996 56.400 0.114 0.000 1.007 163 E CB 1.312 31.078 29.700 0.110 0.000 1.208 163 E HN 0.370 nan 8.360 nan 0.000 0.584 164 S N -0.122 115.634 115.700 0.093 0.000 2.674 164 S HA 0.190 4.660 4.470 -0.000 0.000 0.321 164 S C -1.586 173.071 174.600 0.094 0.000 0.934 164 S CA -0.674 57.572 58.200 0.077 0.000 0.827 164 S CB 0.206 63.442 63.200 0.060 0.000 1.041 164 S HN 0.443 nan 8.310 nan 0.000 0.470 165 V N 1.967 121.934 119.914 0.089 0.000 2.769 165 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 165 V C 0.491 176.636 176.094 0.085 0.000 1.058 165 V CA -0.367 61.997 62.300 0.107 0.000 0.952 165 V CB 1.506 33.399 31.823 0.116 0.000 1.019 165 V HN 0.898 nan 8.190 nan 0.000 0.445 166 T N 1.412 116.010 114.554 0.074 0.000 2.910 166 T HA 0.308 4.657 4.350 -0.000 0.000 0.293 166 T C -0.008 174.733 174.700 0.068 0.000 1.015 166 T CA -0.129 61.996 62.100 0.042 0.000 1.094 166 T CB 0.865 69.730 68.868 -0.005 0.000 0.968 166 T HN 1.093 nan 8.240 nan 0.000 0.521 167 E N 3.097 123.321 120.200 0.040 0.000 2.415 167 E HA 0.050 4.400 4.350 -0.000 0.000 0.260 167 E C 0.198 176.762 176.600 -0.059 0.000 1.016 167 E CA 0.142 56.569 56.400 0.044 0.000 0.924 167 E CB 0.256 29.973 29.700 0.028 0.000 0.961 167 E HN 0.641 nan 8.360 nan 0.000 0.459 168 Q N 3.391 123.105 119.800 -0.143 0.000 3.237 168 Q HA -0.266 4.074 4.340 -0.000 0.000 0.397 168 Q C -0.573 175.253 176.000 -0.290 0.000 1.085 168 Q CA 0.809 56.312 55.803 -0.500 0.000 1.207 168 Q CB 0.290 28.737 28.738 -0.484 0.000 1.109 168 Q HN 0.677 nan 8.270 nan 0.000 0.476 169 D N 1.727 121.944 120.400 -0.305 0.000 2.382 169 D HA -0.010 4.630 4.640 -0.000 0.000 0.240 169 D C 0.874 177.102 176.300 -0.121 0.000 1.146 169 D CA 0.639 54.535 54.000 -0.173 0.000 0.897 169 D CB 0.971 41.679 40.800 -0.155 0.000 1.197 169 D HN 0.524 nan 8.370 nan 0.000 0.432 170 S N 1.994 117.654 115.700 -0.068 0.000 2.370 170 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 170 S C 1.278 175.864 174.600 -0.024 0.000 1.033 170 S CA 1.444 59.627 58.200 -0.029 0.000 1.011 170 S CB -0.060 63.133 63.200 -0.012 0.000 0.852 170 S HN 0.535 nan 8.310 nan 0.000 0.457 171 K N -0.757 119.621 120.400 -0.035 0.000 2.412 171 K HA 0.167 4.486 4.320 -0.000 0.000 0.201 171 K C 1.565 178.141 176.600 -0.040 0.000 1.275 171 K CA 0.575 56.846 56.287 -0.026 0.000 0.910 171 K CB -0.182 32.309 32.500 -0.016 0.000 1.346 171 K HN 0.177 nan 8.250 nan 0.000 0.490 172 D N 1.549 121.919 120.400 -0.050 0.000 2.144 172 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 172 D C 0.166 176.423 176.300 -0.072 0.000 0.984 172 D CA 0.928 54.897 54.000 -0.052 0.000 0.834 172 D CB -0.201 40.568 40.800 -0.053 0.000 0.955 172 D HN -0.056 nan 8.370 nan 0.000 0.465 173 S N -0.771 114.862 115.700 -0.112 0.000 3.749 173 S HA -0.137 4.333 4.470 -0.000 0.000 0.348 173 S C 0.189 174.699 174.600 -0.150 0.000 1.045 173 S CA 0.836 58.946 58.200 -0.149 0.000 1.051 173 S CB -1.981 61.161 63.200 -0.097 0.000 0.898 173 S HN 0.633 nan 8.310 nan 0.000 0.472 174 T N -1.453 112.957 114.554 -0.240 0.000 2.907 174 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 174 T C -0.632 173.737 174.700 -0.550 0.000 1.043 174 T CA -0.785 61.162 62.100 -0.255 0.000 1.003 174 T CB 1.259 70.073 68.868 -0.089 0.000 1.084 174 T HN 0.125 nan 8.240 nan 0.000 0.483 175 Y N 0.607 120.586 120.300 -0.534 0.000 2.334 175 Y HA 0.559 5.109 4.550 -0.000 0.000 0.328 175 Y C 0.683 175.937 175.900 -1.075 0.000 1.130 175 Y CA -0.583 57.054 58.100 -0.771 0.000 1.163 175 Y CB 1.783 39.743 38.460 -0.833 0.000 1.207 175 Y HN 0.687 nan 8.280 nan 0.000 0.471 176 S N 4.257 119.758 115.700 -0.332 0.000 2.596 176 S HA 0.359 4.829 4.470 -0.000 0.000 0.318 176 S C -0.605 174.070 174.600 0.125 0.000 1.097 176 S CA -0.670 57.480 58.200 -0.084 0.000 1.080 176 S CB 0.926 64.112 63.200 -0.024 0.000 0.991 176 S HN 0.386 nan 8.310 nan 0.000 0.471 177 L N 1.927 123.377 121.223 0.379 0.000 2.682 177 L HA 0.655 4.995 4.340 -0.000 0.000 0.209 177 L C 0.563 177.552 176.870 0.200 0.000 1.195 177 L CA 0.302 55.331 54.840 0.314 0.000 0.869 177 L CB 1.173 43.442 42.059 0.350 0.000 1.599 177 L HN 0.781 nan 8.230 nan 0.000 0.518 178 S N 0.210 116.015 115.700 0.174 0.000 2.514 178 S HA 0.120 4.590 4.470 -0.000 0.000 0.183 178 S C -0.716 173.990 174.600 0.176 0.000 0.656 178 S CA -0.339 57.953 58.200 0.153 0.000 0.872 178 S CB -0.153 63.107 63.200 0.100 0.000 1.436 178 S HN 0.698 nan 8.310 nan 0.000 0.427 179 S N 1.959 117.807 115.700 0.246 0.000 2.681 179 S HA 0.946 5.416 4.470 -0.000 0.000 0.270 179 S C -0.441 174.418 174.600 0.431 0.000 1.209 179 S CA 0.125 58.540 58.200 0.358 0.000 0.988 179 S CB 1.099 64.603 63.200 0.506 0.000 1.006 179 S HN 0.881 nan 8.310 nan 0.000 0.558 180 T N 1.743 116.510 114.554 0.354 0.000 3.225 180 T HA 0.320 4.670 4.350 -0.000 0.000 0.356 180 T C -0.806 173.709 174.700 -0.307 0.000 1.460 180 T CA -0.729 61.435 62.100 0.107 0.000 1.126 180 T CB 0.555 69.457 68.868 0.056 0.000 1.321 180 T HN 0.376 nan 8.240 nan 0.000 0.478 181 L N 2.009 122.881 121.223 -0.585 0.000 2.770 181 L HA 0.845 5.185 4.340 -0.000 0.000 0.229 181 L C 0.188 176.895 176.870 -0.271 0.000 1.173 181 L CA -0.521 53.949 54.840 -0.616 0.000 0.871 181 L CB 1.067 42.724 42.059 -0.669 0.000 1.682 181 L HN 1.110 nan 8.230 nan 0.000 0.523 182 T N -0.199 114.245 114.554 -0.183 0.000 3.841 182 T HA 0.504 4.854 4.350 -0.000 0.000 0.428 182 T C -1.249 173.427 174.700 -0.040 0.000 1.447 182 T CA -0.752 61.287 62.100 -0.100 0.000 1.135 182 T CB 0.716 69.534 68.868 -0.084 0.000 1.389 182 T HN 0.172 nan 8.240 nan 0.000 0.461 183 L N 1.546 122.768 121.223 -0.002 0.000 2.565 183 L HA 0.666 5.006 4.340 -0.000 0.000 0.261 183 L C 0.510 177.420 176.870 0.067 0.000 0.932 183 L CA -0.890 53.988 54.840 0.064 0.000 0.878 183 L CB 1.912 44.072 42.059 0.168 0.000 1.333 183 L HN 0.986 nan 8.230 nan 0.000 0.409 184 S N 0.918 116.653 115.700 0.059 0.000 2.593 184 S HA 0.019 4.489 4.470 -0.000 0.000 0.300 184 S C 1.267 175.920 174.600 0.088 0.000 1.267 184 S CA 0.266 58.498 58.200 0.052 0.000 1.065 184 S CB 0.545 63.771 63.200 0.044 0.000 0.807 184 S HN 0.824 nan 8.310 nan 0.000 0.499 185 K N 3.389 123.834 120.400 0.075 0.000 2.066 185 K HA -0.358 3.962 4.320 -0.000 0.000 0.221 185 K C 2.238 178.919 176.600 0.134 0.000 1.056 185 K CA 2.139 58.493 56.287 0.112 0.000 0.950 185 K CB -1.208 31.335 32.500 0.073 0.000 0.726 185 K HN 0.883 nan 8.250 nan 0.000 0.456 186 A N 1.138 124.008 122.820 0.084 0.000 1.909 186 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 186 A C 1.833 179.463 177.584 0.077 0.000 1.223 186 A CA 2.682 54.757 52.037 0.063 0.000 0.658 186 A CB -1.201 17.823 19.000 0.041 0.000 0.831 186 A HN 0.670 nan 8.150 nan 0.000 0.462 187 D N -2.694 117.769 120.400 0.105 0.000 2.144 187 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 187 D C 1.680 178.119 176.300 0.232 0.000 0.978 187 D CA 1.367 55.449 54.000 0.137 0.000 0.833 187 D CB -0.264 40.623 40.800 0.146 0.000 0.961 187 D HN 0.596 nan 8.370 nan 0.000 0.470 188 Y N 1.643 122.025 120.300 0.136 0.000 2.403 188 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 188 Y C 1.244 177.271 175.900 0.210 0.000 1.143 188 Y CA 1.187 59.393 58.100 0.177 0.000 1.257 188 Y CB 0.056 38.523 38.460 0.013 0.000 0.984 188 Y HN 0.042 nan 8.280 nan 0.000 0.550 189 E N -0.617 119.595 120.200 0.020 0.000 2.472 189 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 189 E C 1.564 178.126 176.600 -0.064 0.000 1.033 189 E CA -0.021 56.341 56.400 -0.063 0.000 0.886 189 E CB 0.121 29.828 29.700 0.011 0.000 0.944 189 E HN 0.331 nan 8.360 nan 0.000 0.492 190 K N 0.465 120.822 120.400 -0.073 0.000 2.504 190 K HA -0.036 4.283 4.320 -0.000 0.000 0.195 190 K C 0.464 176.754 176.600 -0.517 0.000 1.036 190 K CA 0.629 56.763 56.287 -0.255 0.000 0.984 190 K CB 0.278 32.612 32.500 -0.277 0.000 0.788 190 K HN 0.115 nan 8.250 nan 0.000 0.488 191 H N -1.502 117.546 119.070 -0.037 0.000 3.476 191 H HA 0.252 4.808 4.556 -0.000 0.000 0.317 191 H C -0.446 174.842 175.328 -0.067 0.000 1.674 191 H CA -0.624 55.371 56.048 -0.089 0.000 1.247 191 H CB 1.370 31.011 29.762 -0.202 0.000 1.740 191 H HN -0.209 nan 8.280 nan 0.000 0.667 192 K N 0.558 120.985 120.400 0.045 0.000 2.652 192 K HA 0.237 4.557 4.320 -0.000 0.000 0.169 192 K C -1.639 174.949 176.600 -0.020 0.000 1.238 192 K CA 0.249 56.563 56.287 0.046 0.000 1.147 192 K CB 0.729 33.249 32.500 0.033 0.000 0.985 192 K HN 0.179 nan 8.250 nan 0.000 0.508 193 V N 2.625 122.404 119.914 -0.225 0.000 2.666 193 V HA 0.256 4.376 4.120 -0.000 0.000 0.261 193 V C -1.254 174.563 176.094 -0.462 0.000 0.892 193 V CA -0.656 61.493 62.300 -0.252 0.000 0.937 193 V CB 0.072 31.792 31.823 -0.173 0.000 1.063 193 V HN 0.163 nan 8.190 nan 0.000 0.494 194 Y N 2.232 122.240 120.300 -0.488 0.000 2.640 194 Y HA 0.574 5.124 4.550 -0.000 0.000 0.355 194 Y C 0.919 176.632 175.900 -0.311 0.000 1.088 194 Y CA -0.009 57.837 58.100 -0.424 0.000 1.443 194 Y CB 0.519 38.602 38.460 -0.627 0.000 1.224 194 Y HN 0.589 nan 8.280 nan 0.000 0.516 195 A N 2.353 125.133 122.820 -0.066 0.000 2.324 195 A HA 0.588 4.908 4.320 -0.000 0.000 0.330 195 A C -0.844 176.677 177.584 -0.106 0.000 1.165 195 A CA -0.759 51.243 52.037 -0.057 0.000 0.813 195 A CB 0.778 19.727 19.000 -0.085 0.000 1.197 195 A HN 0.806 nan 8.150 nan 0.000 0.484 196 c N 2.666 121.111 118.600 -0.259 0.000 2.251 196 c HA 0.666 5.236 4.570 -0.000 0.000 0.323 196 c C 0.084 173.952 174.090 -0.370 0.000 1.241 196 c CA -0.445 55.526 56.329 -0.595 0.000 1.601 196 c CB -0.605 41.504 42.510 -0.668 0.000 2.251 196 c HN 0.964 nan 8.230 nan 0.000 0.488 197 E N 3.656 123.652 120.200 -0.341 0.000 2.301 197 E HA 0.673 5.023 4.350 -0.000 0.000 0.275 197 E C -1.089 175.390 176.600 -0.201 0.000 1.030 197 E CA -0.208 56.069 56.400 -0.204 0.000 0.852 197 E CB 1.241 30.861 29.700 -0.133 0.000 1.060 197 E HN 0.619 nan 8.360 nan 0.000 0.401 198 V N 3.448 123.274 119.914 -0.147 0.000 2.808 198 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 198 V C -0.458 175.581 176.094 -0.092 0.000 1.099 198 V CA -0.785 61.433 62.300 -0.136 0.000 0.920 198 V CB 2.292 34.022 31.823 -0.155 0.000 1.014 198 V HN 0.806 nan 8.190 nan 0.000 0.425 199 T N 2.561 117.070 114.554 -0.074 0.000 2.907 199 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 199 T C -1.615 173.098 174.700 0.021 0.000 1.043 199 T CA -0.481 61.600 62.100 -0.032 0.000 1.003 199 T CB 1.600 70.447 68.868 -0.034 0.000 1.084 199 T HN 0.918 nan 8.240 nan 0.000 0.483 200 H N 0.681 119.690 119.070 -0.102 0.000 3.094 200 H HA 0.309 4.865 4.556 -0.000 0.000 0.335 200 H C -0.021 175.276 175.328 -0.051 0.000 1.254 200 H CA -0.461 55.521 56.048 -0.109 0.000 1.240 200 H CB 1.566 31.237 29.762 -0.151 0.000 1.936 200 H HN 0.436 nan 8.280 nan 0.000 0.536 201 Q N 2.350 121.736 119.800 -0.690 0.000 2.591 201 Q HA 0.176 4.516 4.340 -0.000 0.000 0.219 201 Q C 0.293 176.088 176.000 -0.342 0.000 0.981 201 Q CA 1.323 56.866 55.803 -0.433 0.000 0.945 201 Q CB -0.077 28.448 28.738 -0.355 0.000 0.985 201 Q HN 0.683 nan 8.270 nan 0.000 0.542 202 G N -0.179 108.436 108.800 -0.309 0.000 4.849 202 G HA2 0.456 4.416 3.960 -0.000 0.000 0.247 202 G HA3 0.456 4.416 3.960 -0.000 0.000 0.247 202 G C -1.168 173.827 174.900 0.159 0.000 1.128 202 G CA -0.360 44.774 45.100 0.057 0.000 0.864 202 G HN 0.163 nan 8.290 nan 0.000 0.567 203 L N 1.200 122.465 121.223 0.070 0.000 2.562 203 L HA 0.201 4.541 4.340 -0.000 0.000 0.266 203 L C 1.504 178.384 176.870 0.016 0.000 0.949 203 L CA -0.758 54.115 54.840 0.055 0.000 0.879 203 L CB 2.094 44.189 42.059 0.060 0.000 1.278 203 L HN 0.289 nan 8.230 nan 0.000 0.404 204 S N 0.896 116.602 115.700 0.010 0.000 2.351 204 S HA -0.096 4.374 4.470 -0.000 0.000 0.220 204 S C 0.879 175.475 174.600 -0.006 0.000 1.035 204 S CA 0.992 59.192 58.200 -0.000 0.000 1.031 204 S CB 0.010 63.209 63.200 -0.001 0.000 0.928 204 S HN 0.520 nan 8.310 nan 0.000 0.433 205 S N 2.110 117.805 115.700 -0.009 0.000 2.502 205 S HA 0.587 5.057 4.470 -0.000 0.000 0.304 205 S C -3.096 171.491 174.600 -0.022 0.000 1.097 205 S CA -1.809 56.382 58.200 -0.016 0.000 1.045 205 S CB 0.886 64.075 63.200 -0.019 0.000 1.019 205 S HN 0.092 nan 8.310 nan 0.000 0.481 206 P HA 0.029 nan 4.420 nan 0.000 0.257 206 P C -0.810 176.458 177.300 -0.054 0.000 1.189 206 P CA -0.040 63.037 63.100 -0.039 0.000 0.780 206 P CB 0.152 31.827 31.700 -0.042 0.000 0.772 207 V N 4.553 124.428 119.914 -0.064 0.000 2.599 207 V HA 0.011 4.131 4.120 -0.000 0.000 0.300 207 V C 0.950 176.986 176.094 -0.096 0.000 1.034 207 V CA 0.975 63.227 62.300 -0.081 0.000 1.115 207 V CB 0.164 31.928 31.823 -0.097 0.000 0.934 207 V HN 0.521 nan 8.190 nan 0.000 0.485 208 T N 5.110 119.610 114.554 -0.090 0.000 3.410 208 T HA 0.265 4.615 4.350 -0.000 0.000 0.328 208 T C -0.062 174.587 174.700 -0.085 0.000 1.567 208 T CA -0.751 61.291 62.100 -0.096 0.000 1.626 208 T CB 0.219 69.040 68.868 -0.079 0.000 0.939 208 T HN 0.492 nan 8.240 nan 0.000 0.656 209 K N 2.463 122.806 120.400 -0.095 0.000 2.319 209 K HA 0.617 4.937 4.320 -0.000 0.000 0.265 209 K C 0.664 177.255 176.600 -0.014 0.000 1.000 209 K CA 0.088 56.342 56.287 -0.056 0.000 0.943 209 K CB 0.456 32.917 32.500 -0.066 0.000 0.950 209 K HN 0.667 nan 8.250 nan 0.000 0.485 210 S N -0.225 115.516 115.700 0.069 0.000 2.680 210 S HA 0.768 5.238 4.470 -0.000 0.000 0.276 210 S C -1.367 173.413 174.600 0.299 0.000 1.189 210 S CA -1.000 57.273 58.200 0.122 0.000 0.909 210 S CB 0.581 63.782 63.200 0.001 0.000 1.227 210 S HN 0.688 nan 8.310 nan 0.000 0.501 211 F N -1.064 118.956 119.950 0.117 0.000 2.900 211 F HA 0.649 5.176 4.527 -0.000 0.000 0.321 211 F C -2.117 173.780 175.800 0.161 0.000 1.160 211 F CA -1.090 56.982 58.000 0.121 0.000 0.890 211 F CB 0.574 39.650 39.000 0.127 0.000 1.334 211 F HN 0.719 nan 8.300 nan 0.000 0.459 212 N N 0.768 119.724 118.700 0.427 0.000 2.370 212 N HA 0.481 5.220 4.740 -0.000 0.000 0.303 212 N C -1.444 174.355 175.510 0.480 0.000 1.103 212 N CA -1.216 52.002 53.050 0.281 0.000 0.848 212 N CB 2.231 40.821 38.487 0.171 0.000 1.235 212 N HN 0.687 nan 8.380 nan 0.000 0.496 213 R N 0.279 120.985 120.500 0.345 0.000 2.389 213 R HA 0.412 4.751 4.340 -0.000 0.000 0.295 213 R C 0.170 176.590 176.300 0.199 0.000 1.075 213 R CA -0.394 55.900 56.100 0.324 0.000 1.005 213 R CB 0.205 30.566 30.300 0.102 0.000 0.987 213 R HN 0.664 nan 8.270 nan 0.000 0.452 214 G N 1.756 110.669 108.800 0.187 0.000 3.115 214 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.291 214 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.291 214 G C -0.747 174.212 174.900 0.097 0.000 1.012 214 G CA 0.060 45.230 45.100 0.116 0.000 0.929 214 G HN 0.798 nan 8.290 nan 0.000 0.413 215 E N 0.000 120.246 120.200 0.077 0.000 2.725 215 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 215 E CA 0.000 56.435 56.400 0.059 0.000 0.976 215 E CB 0.000 29.747 29.700 0.079 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440