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 2wqq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVIIAGNGP SLKEIDYSRL PNDFDVFRCN QFYFEDKYYL GKKCKAVFYN DATA SEQUENCE PSLFFEQYYT LKHLIQNQEY ETELIMCSNY NQAHLENENF VKTFYDYFPD DATA SEQUENCE AHLGYDFFKQ LKDFNAYFKF HEIQFNQRIT SGVYMCAVAI ALGYKEIYLS DATA SEQUENCE GIDFYXXXXX YAFDTKQKNL LKLAPNFKXX XXXXXGHSKN TDIKALEFLE DATA SEQUENCE KTYKIKLYCL CPNSLLANFI GLAPNLNSNF IIQEKNNYTK DILIPSSEAY DATA SEQUENCE GKFSKNI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.751 176.600 0.252 0.000 0.988 2 K CA 0.000 56.347 56.287 0.100 0.000 0.838 2 K CB 0.000 32.556 32.500 0.093 0.000 1.064 3 K N 0.638 121.208 120.400 0.284 0.000 2.168 3 K HA 0.675 5.000 4.320 0.008 0.000 0.239 3 K C -1.202 175.547 176.600 0.248 0.000 0.999 3 K CA -0.994 55.489 56.287 0.325 0.000 0.900 3 K CB 2.055 34.740 32.500 0.309 0.000 1.111 3 K HN 0.182 nan 8.250 nan 0.000 0.452 4 V N 2.442 122.417 119.914 0.101 0.000 2.733 4 V HA 0.410 4.535 4.120 0.008 0.000 0.306 4 V C -1.456 174.556 176.094 -0.136 0.000 1.084 4 V CA -0.752 61.405 62.300 -0.239 0.000 0.905 4 V CB 1.588 32.817 31.823 -0.989 0.000 1.010 4 V HN 0.583 nan 8.190 nan 0.000 0.424 5 I N 7.245 127.696 120.570 -0.198 0.000 2.315 5 I HA 0.464 4.639 4.170 0.008 0.000 0.291 5 I C -0.402 175.605 176.117 -0.183 0.000 1.006 5 I CA -0.269 60.915 61.300 -0.194 0.000 1.265 5 I CB 1.437 39.233 38.000 -0.339 0.000 1.387 5 I HN 0.412 nan 8.210 nan 0.000 0.475 6 I N 6.024 126.503 120.570 -0.151 0.000 2.362 6 I HA 0.495 4.670 4.170 0.008 0.000 0.289 6 I C 0.052 176.133 176.117 -0.059 0.000 0.994 6 I CA -0.360 60.877 61.300 -0.105 0.000 1.158 6 I CB 1.685 39.598 38.000 -0.145 0.000 1.315 6 I HN 0.604 nan 8.210 nan 0.000 0.451 7 A N 5.343 128.156 122.820 -0.013 0.000 2.291 7 A HA 0.765 5.090 4.320 0.008 0.000 0.311 7 A C 0.199 177.790 177.584 0.011 0.000 1.224 7 A CA -0.461 51.572 52.037 -0.006 0.000 0.821 7 A CB 0.900 19.923 19.000 0.038 0.000 1.172 7 A HN 0.781 nan 8.150 nan 0.000 0.494 8 G N 0.521 109.303 108.800 -0.030 0.000 2.621 8 G HA2 0.352 4.317 3.960 0.008 0.000 0.271 8 G HA3 0.352 4.317 3.960 0.008 0.000 0.271 8 G C 0.115 175.025 174.900 0.017 0.000 1.236 8 G CA -0.507 44.581 45.100 -0.021 0.000 0.958 8 G HN 0.656 nan 8.290 nan 0.000 0.512 9 N N -0.039 118.691 118.700 0.049 0.000 2.321 9 N HA 0.142 4.887 4.740 0.008 0.000 0.242 9 N C 0.914 176.354 175.510 -0.118 0.000 1.141 9 N CA -0.072 53.045 53.050 0.111 0.000 0.864 9 N CB 1.057 39.765 38.487 0.368 0.000 1.100 9 N HN 0.521 nan 8.380 nan 0.000 0.510 10 G N 1.399 110.048 108.800 -0.252 0.000 2.616 10 G HA2 0.185 4.150 3.960 0.008 0.000 0.268 10 G HA3 0.185 4.150 3.960 0.008 0.000 0.268 10 G C -1.350 173.367 174.900 -0.304 0.000 1.213 10 G CA -0.819 44.046 45.100 -0.391 0.000 0.926 10 G HN -0.062 nan 8.290 nan 0.000 0.523 11 P HA -0.173 nan 4.420 nan 0.000 0.216 11 P C 2.169 179.350 177.300 -0.199 0.000 1.150 11 P CA 2.072 65.045 63.100 -0.211 0.000 0.843 11 P CB -0.034 31.567 31.700 -0.166 0.000 0.787 12 S N -0.539 115.038 115.700 -0.204 0.000 2.440 12 S HA -0.179 4.296 4.470 0.008 0.000 0.240 12 S C 1.807 176.287 174.600 -0.201 0.000 1.014 12 S CA 1.023 59.114 58.200 -0.181 0.000 0.980 12 S CB -1.625 61.467 63.200 -0.179 0.000 0.775 12 S HN 0.053 nan 8.310 nan 0.000 0.499 13 L N 1.495 122.584 121.223 -0.225 0.000 2.127 13 L HA 0.014 4.359 4.340 0.008 0.000 0.211 13 L C 1.871 178.480 176.870 -0.435 0.000 1.089 13 L CA 1.686 56.377 54.840 -0.248 0.000 0.757 13 L CB -0.504 41.448 42.059 -0.178 0.000 0.899 13 L HN 0.193 nan 8.230 nan 0.000 0.434 14 K N -0.531 119.590 120.400 -0.466 0.000 2.444 14 K HA 0.086 4.411 4.320 0.008 0.000 0.193 14 K C 0.347 176.870 176.600 -0.128 0.000 1.024 14 K CA 0.390 56.389 56.287 -0.480 0.000 1.077 14 K CB 0.165 32.495 32.500 -0.283 0.000 0.833 14 K HN 0.407 nan 8.250 nan 0.000 0.517 15 E N 1.152 121.273 120.200 -0.132 0.000 3.167 15 E HA 0.188 4.543 4.350 0.008 0.000 0.210 15 E C -0.679 175.846 176.600 -0.125 0.000 1.004 15 E CA -0.179 56.179 56.400 -0.069 0.000 1.256 15 E CB 0.542 30.203 29.700 -0.066 0.000 1.193 15 E HN 0.168 nan 8.360 nan 0.000 0.448 16 I N 1.595 122.031 120.570 -0.223 0.000 2.529 16 I HA -0.018 4.157 4.170 0.008 0.000 0.284 16 I C 0.553 176.411 176.117 -0.432 0.000 1.082 16 I CA -0.045 60.980 61.300 -0.458 0.000 1.406 16 I CB 0.522 37.992 38.000 -0.882 0.000 1.405 16 I HN 0.032 nan 8.210 nan 0.000 0.548 17 D N 6.407 126.632 120.400 -0.291 0.000 2.453 17 D HA 0.038 4.683 4.640 0.008 0.000 0.223 17 D C 0.642 176.846 176.300 -0.160 0.000 1.183 17 D CA -0.045 53.873 54.000 -0.136 0.000 0.933 17 D CB 0.226 40.982 40.800 -0.074 0.000 1.038 17 D HN 0.322 nan 8.370 nan 0.000 0.513 18 Y N 1.367 121.671 120.300 0.007 0.000 2.483 18 Y HA -0.151 4.404 4.550 0.008 0.000 0.291 18 Y C 2.548 178.448 175.900 -0.000 0.000 1.143 18 Y CA 0.540 58.642 58.100 0.003 0.000 1.289 18 Y CB 0.011 38.534 38.460 0.105 0.000 0.983 18 Y HN 0.319 nan 8.280 nan 0.000 0.556 19 S N -0.211 115.558 115.700 0.114 0.000 2.419 19 S HA -0.146 4.329 4.470 0.008 0.000 0.233 19 S C 1.695 176.300 174.600 0.008 0.000 1.016 19 S CA 1.078 59.316 58.200 0.063 0.000 0.974 19 S CB -0.177 63.049 63.200 0.044 0.000 0.786 19 S HN 0.483 nan 8.310 nan 0.000 0.492 20 R N 0.095 120.572 120.500 -0.038 0.000 2.393 20 R HA 0.244 4.589 4.340 0.008 0.000 0.244 20 R C -0.503 175.710 176.300 -0.144 0.000 0.920 20 R CA -0.303 55.749 56.100 -0.080 0.000 1.076 20 R CB -0.018 30.232 30.300 -0.083 0.000 1.119 20 R HN 0.173 nan 8.270 nan 0.000 0.524 21 L N 3.588 124.718 121.223 -0.156 0.000 2.513 21 L HA 0.083 4.427 4.340 0.008 0.000 0.272 21 L C -1.922 174.799 176.870 -0.248 0.000 1.187 21 L CA -1.807 52.866 54.840 -0.278 0.000 0.895 21 L CB 0.216 42.174 42.059 -0.169 0.000 1.147 21 L HN -0.049 nan 8.230 nan 0.000 0.483 22 P HA 0.038 nan 4.420 nan 0.000 0.270 22 P C 0.049 177.358 177.300 0.016 0.000 1.227 22 P CA 0.011 62.936 63.100 -0.293 0.000 0.788 22 P CB 0.535 31.877 31.700 -0.597 0.000 0.926 23 N N 0.584 119.306 118.700 0.036 0.000 2.013 23 N HA -0.181 4.564 4.740 0.008 0.000 0.195 23 N C -0.081 175.487 175.510 0.097 0.000 1.051 23 N CA 1.549 54.641 53.050 0.068 0.000 0.851 23 N CB -0.334 38.176 38.487 0.039 0.000 1.044 23 N HN 0.658 nan 8.380 nan 0.000 0.422 24 D N -0.604 119.845 120.400 0.082 0.000 2.863 24 D HA 0.466 5.111 4.640 0.008 0.000 0.245 24 D C -1.179 175.152 176.300 0.051 0.000 1.211 24 D CA -0.899 53.081 54.000 -0.034 0.000 0.888 24 D CB 0.878 41.648 40.800 -0.049 0.000 1.483 24 D HN 0.252 nan 8.370 nan 0.000 0.533 25 F N -1.123 118.808 119.950 -0.032 0.000 2.654 25 F HA 0.620 5.151 4.527 0.008 0.000 0.308 25 F C -1.322 174.478 175.800 0.000 0.000 1.108 25 F CA -1.134 56.843 58.000 -0.039 0.000 0.957 25 F CB 1.313 40.224 39.000 -0.149 0.000 1.309 25 F HN 0.049 nan 8.300 nan 0.000 0.446 26 D N 1.202 121.737 120.400 0.225 0.000 2.277 26 D HA 0.596 5.241 4.640 0.008 0.000 0.250 26 D C -0.829 175.597 176.300 0.209 0.000 1.032 26 D CA -0.298 53.812 54.000 0.183 0.000 0.947 26 D CB 2.530 43.454 40.800 0.208 0.000 1.159 26 D HN 0.432 nan 8.370 nan 0.000 0.460 27 V N 1.886 121.943 119.914 0.239 0.000 2.487 27 V HA 0.313 4.438 4.120 0.008 0.000 0.298 27 V C -0.736 175.580 176.094 0.370 0.000 1.028 27 V CA -0.794 61.639 62.300 0.223 0.000 0.860 27 V CB 1.235 33.202 31.823 0.240 0.000 0.991 27 V HN 0.304 nan 8.190 nan 0.000 0.427 28 F N 4.862 124.793 119.950 -0.033 0.000 2.427 28 F HA 0.726 5.258 4.527 0.009 0.000 0.346 28 F C 0.518 176.276 175.800 -0.071 0.000 1.120 28 F CA -1.023 56.969 58.000 -0.012 0.000 1.033 28 F CB 1.587 40.571 39.000 -0.028 0.000 1.126 28 F HN 0.337 nan 8.300 nan 0.000 0.462 29 R N 1.958 122.453 120.500 -0.010 0.000 2.892 29 R HA 0.761 5.106 4.340 0.008 0.000 0.265 29 R C -0.838 175.400 176.300 -0.103 0.000 1.025 29 R CA -0.587 55.393 56.100 -0.200 0.000 0.982 29 R CB 1.558 31.367 30.300 -0.819 0.000 1.185 29 R HN 0.787 nan 8.270 nan 0.000 0.484 30 C N -0.514 118.822 119.300 0.059 0.000 2.994 30 C HA 0.615 5.080 4.460 0.008 0.000 0.304 30 C C 0.480 175.691 174.990 0.368 0.000 1.273 30 C CA -0.774 58.346 59.018 0.171 0.000 1.537 30 C CB 1.276 29.097 27.740 0.136 0.000 2.001 30 C HN 0.937 nan 8.230 nan 0.000 0.471 31 N N 0.920 119.857 118.700 0.395 0.000 1.194 31 N HA -0.277 4.468 4.740 0.008 0.000 0.131 31 N C 0.068 175.700 175.510 0.204 0.000 0.688 31 N CA 2.022 55.307 53.050 0.392 0.000 0.927 31 N CB -0.919 37.711 38.487 0.237 0.000 1.224 31 N HN 0.977 nan 8.380 nan 0.000 0.529 32 Q N 1.390 121.054 119.800 -0.226 0.000 2.412 32 Q HA 0.293 4.638 4.340 0.008 0.000 0.298 32 Q C 1.075 176.510 176.000 -0.942 0.000 0.938 32 Q CA -0.142 55.019 55.803 -1.071 0.000 0.968 32 Q CB -0.851 26.825 28.738 -1.771 0.000 1.187 32 Q HN 0.582 nan 8.270 nan 0.000 0.421 33 F N -1.222 118.534 119.950 -0.324 0.000 2.202 33 F HA -0.258 4.274 4.527 0.007 0.000 0.301 33 F C 1.447 177.161 175.800 -0.143 0.000 1.082 33 F CA 0.746 58.694 58.000 -0.085 0.000 1.313 33 F CB -0.852 38.168 39.000 0.034 0.000 1.024 33 F HN 0.306 nan 8.300 nan 0.000 0.495 34 Y N -2.538 117.180 120.300 -0.969 0.000 2.616 34 Y HA 0.122 4.677 4.550 0.007 0.000 0.296 34 Y C 1.269 177.148 175.900 -0.034 0.000 1.154 34 Y CA -0.571 57.230 58.100 -0.499 0.000 1.325 34 Y CB -1.687 36.360 38.460 -0.687 0.000 1.007 34 Y HN -0.003 nan 8.280 nan 0.000 0.542 35 F N 2.315 121.714 119.950 -0.919 0.000 2.604 35 F HA -0.025 4.507 4.527 0.008 0.000 0.298 35 F C 1.065 176.540 175.800 -0.543 0.000 1.131 35 F CA -0.482 56.982 58.000 -0.894 0.000 1.457 35 F CB -1.019 36.884 39.000 -1.829 0.000 1.095 35 F HN 0.311 nan 8.300 nan 0.000 0.574 36 E N 1.084 121.200 120.200 -0.139 0.000 2.415 36 E HA -0.051 4.304 4.350 0.008 0.000 0.263 36 E C 0.477 177.050 176.600 -0.044 0.000 0.995 36 E CA 0.265 56.803 56.400 0.231 0.000 0.915 36 E CB 0.378 30.343 29.700 0.442 0.000 0.951 36 E HN 0.260 nan 8.360 nan 0.000 0.449 37 D N 3.240 123.682 120.400 0.071 0.000 2.363 37 D HA -0.038 4.607 4.640 0.008 0.000 0.220 37 D C -0.175 175.873 176.300 -0.419 0.000 0.994 37 D CA 0.565 54.450 54.000 -0.191 0.000 0.890 37 D CB 0.138 41.010 40.800 0.119 0.000 0.906 37 D HN 0.356 nan 8.370 nan 0.000 0.530 38 K N -0.980 119.144 120.400 -0.460 0.000 2.512 38 K HA 0.277 4.601 4.320 0.008 0.000 0.263 38 K C -1.127 175.082 176.600 -0.652 0.000 0.966 38 K CA -0.864 55.015 56.287 -0.681 0.000 0.851 38 K CB 1.482 33.498 32.500 -0.808 0.000 1.395 38 K HN -0.166 nan 8.250 nan 0.000 0.440 39 Y N 1.926 122.041 120.300 -0.308 0.000 2.724 39 Y HA 0.016 4.571 4.550 0.008 0.000 0.354 39 Y C 0.443 176.393 175.900 0.084 0.000 1.270 39 Y CA -0.133 57.929 58.100 -0.062 0.000 1.902 39 Y CB -0.454 37.968 38.460 -0.063 0.000 1.981 39 Y HN 0.591 nan 8.280 nan 0.000 0.428 40 Y N 0.061 120.602 120.300 0.400 0.000 2.365 40 Y HA -0.210 4.345 4.550 0.008 0.000 0.287 40 Y C 1.292 177.508 175.900 0.527 0.000 1.162 40 Y CA 1.311 59.684 58.100 0.455 0.000 1.260 40 Y CB -0.173 38.493 38.460 0.343 0.000 0.976 40 Y HN 0.432 nan 8.280 nan 0.000 0.548 41 L N -1.191 120.390 121.223 0.596 0.000 3.439 41 L HA 0.413 4.758 4.340 0.008 0.000 0.313 41 L C 0.635 177.834 176.870 0.548 0.000 1.292 41 L CA -0.008 55.097 54.840 0.443 0.000 1.020 41 L CB 0.461 42.675 42.059 0.258 0.000 1.424 41 L HN 0.202 nan 8.230 nan 0.000 0.612 42 G N 0.600 109.759 108.800 0.599 0.000 2.757 42 G HA2 -0.235 3.730 3.960 0.008 0.000 0.638 42 G HA3 -0.235 3.730 3.960 0.008 0.000 0.638 42 G C 0.075 175.046 174.900 0.119 0.000 1.344 42 G CA -0.243 45.042 45.100 0.309 0.000 0.855 42 G HN 0.209 nan 8.290 nan 0.000 0.537 43 K N -0.260 120.011 120.400 -0.215 0.000 2.379 43 K HA 0.102 4.427 4.320 0.008 0.000 0.194 43 K C 1.084 177.726 176.600 0.071 0.000 1.031 43 K CA 0.650 56.747 56.287 -0.318 0.000 1.037 43 K CB 0.363 32.475 32.500 -0.647 0.000 0.824 43 K HN 0.414 nan 8.250 nan 0.000 0.516 44 K N 1.489 121.941 120.400 0.086 0.000 2.263 44 K HA 0.211 4.535 4.320 0.008 0.000 0.272 44 K C -1.338 175.344 176.600 0.137 0.000 1.033 44 K CA -0.496 55.848 56.287 0.096 0.000 0.884 44 K CB 0.872 33.395 32.500 0.038 0.000 1.107 44 K HN -0.029 nan 8.250 nan 0.000 0.460 45 C N 4.222 123.594 119.300 0.121 0.000 2.355 45 C HA 0.273 4.738 4.460 0.008 0.000 0.332 45 C C 1.333 176.373 174.990 0.084 0.000 1.255 45 C CA -0.862 58.205 59.018 0.081 0.000 1.792 45 C CB 1.271 28.987 27.740 -0.040 0.000 2.300 45 C HN 0.954 nan 8.230 nan 0.000 0.515 46 K N 1.900 122.389 120.400 0.150 0.000 2.062 46 K HA 0.198 4.523 4.320 0.008 0.000 0.205 46 K C 0.483 177.100 176.600 0.027 0.000 1.051 46 K CA 1.408 57.796 56.287 0.168 0.000 0.941 46 K CB 0.052 32.771 32.500 0.366 0.000 0.719 46 K HN 0.888 nan 8.250 nan 0.000 0.440 47 A N -0.205 122.562 122.820 -0.088 0.000 2.547 47 A HA 0.550 4.875 4.320 0.008 0.000 0.297 47 A C -1.387 175.989 177.584 -0.346 0.000 1.056 47 A CA -0.476 51.330 52.037 -0.386 0.000 0.688 47 A CB 1.511 19.963 19.000 -0.913 0.000 1.282 47 A HN 0.197 nan 8.150 nan 0.000 0.400 48 V N -0.889 118.784 119.914 -0.402 0.000 2.604 48 V HA 0.941 5.066 4.120 0.008 0.000 0.305 48 V C -1.231 174.531 176.094 -0.554 0.000 1.043 48 V CA -0.871 61.169 62.300 -0.433 0.000 0.888 48 V CB 1.202 32.750 31.823 -0.458 0.000 0.995 48 V HN 0.665 nan 8.190 nan 0.000 0.429 49 F N 4.101 123.739 119.950 -0.520 0.000 2.467 49 F HA 0.775 5.307 4.527 0.008 0.000 0.336 49 F C -0.398 175.216 175.800 -0.311 0.000 1.123 49 F CA -0.584 57.229 58.000 -0.312 0.000 0.964 49 F CB 1.858 40.770 39.000 -0.146 0.000 1.136 49 F HN 0.533 nan 8.300 nan 0.000 0.447 50 Y N 1.248 121.725 120.300 0.296 0.000 2.499 50 Y HA 0.380 4.934 4.550 0.007 0.000 0.347 50 Y C -0.009 176.049 175.900 0.264 0.000 0.987 50 Y CA -1.519 56.739 58.100 0.263 0.000 1.044 50 Y CB 1.461 40.033 38.460 0.188 0.000 1.245 50 Y HN 0.420 nan 8.280 nan 0.000 0.461 51 N N 3.356 122.267 118.700 0.351 0.000 2.518 51 N HA 0.091 4.836 4.740 0.008 0.000 0.266 51 N C -1.929 173.713 175.510 0.221 0.000 1.196 51 N CA -1.721 51.450 53.050 0.202 0.000 0.947 51 N CB 0.825 39.414 38.487 0.171 0.000 1.098 51 N HN 0.368 nan 8.380 nan 0.000 0.450 52 P HA -0.150 nan 4.420 nan 0.000 0.218 52 P C 1.160 178.359 177.300 -0.169 0.000 1.148 52 P CA 1.416 64.473 63.100 -0.071 0.000 0.822 52 P CB 0.172 31.811 31.700 -0.102 0.000 0.784 53 S N -1.258 114.422 115.700 -0.034 0.000 2.423 53 S HA -0.055 4.420 4.470 0.008 0.000 0.231 53 S C 1.388 176.018 174.600 0.051 0.000 1.014 53 S CA 0.958 59.150 58.200 -0.014 0.000 0.965 53 S CB -1.040 62.182 63.200 0.036 0.000 0.785 53 S HN 0.122 nan 8.310 nan 0.000 0.495 54 L N -0.172 121.108 121.223 0.096 0.000 3.168 54 L HA 0.446 4.791 4.340 0.008 0.000 0.277 54 L C 1.069 177.984 176.870 0.075 0.000 1.245 54 L CA -0.200 54.702 54.840 0.103 0.000 1.035 54 L CB -0.029 42.084 42.059 0.090 0.000 1.399 54 L HN 0.170 nan 8.230 nan 0.000 0.580 55 F N 0.929 120.874 119.950 -0.010 0.000 2.102 55 F HA -0.282 4.252 4.527 0.012 0.000 0.298 55 F C 2.227 178.026 175.800 -0.002 0.000 1.105 55 F CA 1.830 59.836 58.000 0.010 0.000 1.239 55 F CB -0.084 38.975 39.000 0.098 0.000 0.991 55 F HN 0.118 nan 8.300 nan 0.000 0.474 56 F N 1.642 121.612 119.950 0.032 0.000 2.063 56 F HA -0.292 4.243 4.527 0.013 0.000 0.298 56 F C 2.234 177.946 175.800 -0.147 0.000 1.109 56 F CA 2.449 60.380 58.000 -0.115 0.000 1.212 56 F CB -0.863 37.904 39.000 -0.387 0.000 0.973 56 F HN 0.045 nan 8.300 nan 0.000 0.480 57 E N -0.500 119.633 120.200 -0.111 0.000 2.107 57 E HA -0.167 4.188 4.350 0.008 0.000 0.191 57 E C 2.208 178.685 176.600 -0.205 0.000 0.982 57 E CA 1.119 57.408 56.400 -0.184 0.000 0.809 57 E CB -0.302 29.384 29.700 -0.024 0.000 0.756 57 E HN 0.435 nan 8.360 nan 0.000 0.459 58 Q N -0.572 119.007 119.800 -0.369 0.000 2.119 58 Q HA -0.149 4.196 4.340 0.008 0.000 0.201 58 Q C 1.971 177.545 176.000 -0.711 0.000 0.972 58 Q CA 1.074 56.449 55.803 -0.714 0.000 0.847 58 Q CB -0.334 27.558 28.738 -1.410 0.000 0.903 58 Q HN 0.436 nan 8.270 nan 0.000 0.433 59 Y N 0.212 120.074 120.300 -0.730 0.000 2.200 59 Y HA -0.297 4.260 4.550 0.012 0.000 0.290 59 Y C 2.250 178.023 175.900 -0.212 0.000 1.137 59 Y CA 1.616 59.447 58.100 -0.449 0.000 1.163 59 Y CB -0.389 37.845 38.460 -0.376 0.000 0.988 59 Y HN 0.141 nan 8.280 nan 0.000 0.518 60 Y N 0.207 120.378 120.300 -0.214 0.000 2.224 60 Y HA -0.235 4.320 4.550 0.008 0.000 0.289 60 Y C 2.313 178.055 175.900 -0.263 0.000 1.146 60 Y CA 2.231 60.179 58.100 -0.254 0.000 1.182 60 Y CB -0.444 37.790 38.460 -0.378 0.000 0.983 60 Y HN 0.069 nan 8.280 nan 0.000 0.524 61 T N 0.994 115.379 114.554 -0.281 0.000 2.857 61 T HA -0.164 4.191 4.350 0.008 0.000 0.266 61 T C 1.731 176.196 174.700 -0.391 0.000 1.048 61 T CA 1.271 63.159 62.100 -0.354 0.000 1.139 61 T CB -0.532 68.137 68.868 -0.332 0.000 0.874 61 T HN 0.315 nan 8.240 nan 0.000 0.455 62 L N 1.310 122.302 121.223 -0.386 0.000 2.046 62 L HA -0.045 4.300 4.340 0.008 0.000 0.208 62 L C 2.143 178.855 176.870 -0.263 0.000 1.077 62 L CA 1.773 56.450 54.840 -0.272 0.000 0.747 62 L CB -0.451 41.521 42.059 -0.145 0.000 0.896 62 L HN -0.067 nan 8.230 nan 0.000 0.432 63 K N -0.846 119.340 120.400 -0.357 0.000 2.063 63 K HA -0.255 4.070 4.320 0.008 0.000 0.208 63 K C 2.221 178.695 176.600 -0.211 0.000 1.048 63 K CA 1.852 57.961 56.287 -0.297 0.000 0.928 63 K CB -0.748 31.559 32.500 -0.322 0.000 0.713 63 K HN 0.561 nan 8.250 nan 0.000 0.442 64 H N 1.004 119.865 119.070 -0.348 0.000 2.389 64 H HA 0.049 4.610 4.556 0.008 0.000 0.299 64 H C 1.972 177.196 175.328 -0.173 0.000 1.081 64 H CA 1.275 57.157 56.048 -0.277 0.000 1.345 64 H CB -0.176 29.380 29.762 -0.344 0.000 1.393 64 H HN 0.019 nan 8.280 nan 0.000 0.520 65 L N -0.386 120.676 121.223 -0.267 0.000 2.083 65 L HA -0.157 4.188 4.340 0.008 0.000 0.209 65 L C 2.384 179.193 176.870 -0.102 0.000 1.083 65 L CA 1.326 56.062 54.840 -0.174 0.000 0.752 65 L CB -0.354 41.681 42.059 -0.041 0.000 0.899 65 L HN 0.337 nan 8.230 nan 0.000 0.433 66 I N -0.653 119.860 120.570 -0.095 0.000 2.233 66 I HA -0.261 3.914 4.170 0.008 0.000 0.243 66 I C 2.676 178.738 176.117 -0.092 0.000 1.093 66 I CA 0.873 62.140 61.300 -0.055 0.000 1.380 66 I CB -0.170 37.799 38.000 -0.052 0.000 1.067 66 I HN 0.262 nan 8.210 nan 0.000 0.413 67 Q N 1.432 121.153 119.800 -0.131 0.000 2.197 67 Q HA -0.278 4.067 4.340 0.008 0.000 0.207 67 Q C 1.610 177.525 176.000 -0.141 0.000 0.984 67 Q CA 2.024 57.755 55.803 -0.118 0.000 0.869 67 Q CB -0.364 28.308 28.738 -0.110 0.000 0.906 67 Q HN 0.392 nan 8.270 nan 0.000 0.426 68 N N -0.796 117.766 118.700 -0.230 0.000 2.236 68 N HA 0.052 4.797 4.740 0.008 0.000 0.196 68 N C -0.756 174.674 175.510 -0.132 0.000 1.114 68 N CA 0.272 53.185 53.050 -0.228 0.000 0.859 68 N CB 0.340 38.540 38.487 -0.478 0.000 0.982 68 N HN 0.293 nan 8.380 nan 0.000 0.493 69 Q N -0.749 118.990 119.800 -0.101 0.000 2.487 69 Q HA -0.230 4.115 4.340 0.008 0.000 0.279 69 Q C 0.049 176.009 176.000 -0.068 0.000 1.228 69 Q CA 0.824 56.585 55.803 -0.069 0.000 0.873 69 Q CB -1.447 27.252 28.738 -0.065 0.000 1.260 69 Q HN 0.573 nan 8.270 nan 0.000 0.471 70 E N -1.094 119.081 120.200 -0.042 0.000 2.216 70 E HA 0.029 4.384 4.350 0.008 0.000 0.192 70 E C -0.211 176.255 176.600 -0.223 0.000 0.973 70 E CA 0.841 57.221 56.400 -0.034 0.000 0.851 70 E CB 0.440 30.187 29.700 0.079 0.000 0.804 70 E HN 0.316 nan 8.360 nan 0.000 0.477 71 Y N -0.388 119.972 120.300 0.100 0.000 2.615 71 Y HA 0.383 4.939 4.550 0.009 0.000 0.341 71 Y C -0.384 175.545 175.900 0.050 0.000 1.089 71 Y CA -1.020 57.154 58.100 0.123 0.000 1.049 71 Y CB 1.945 40.577 38.460 0.286 0.000 1.296 71 Y HN -0.256 nan 8.280 nan 0.000 0.470 72 E N 0.029 120.364 120.200 0.225 0.000 2.336 72 E HA 0.677 5.031 4.350 0.008 0.000 0.267 72 E C -1.457 175.219 176.600 0.125 0.000 0.906 72 E CA -0.964 55.508 56.400 0.119 0.000 0.781 72 E CB 2.761 32.495 29.700 0.056 0.000 1.261 72 E HN 0.492 nan 8.360 nan 0.000 0.436 73 T N 0.233 114.834 114.554 0.078 0.000 3.047 73 T HA 0.083 4.437 4.350 0.008 0.000 0.340 73 T C -0.116 174.610 174.700 0.044 0.000 1.421 73 T CA -0.480 61.650 62.100 0.049 0.000 1.090 73 T CB 1.710 70.588 68.868 0.017 0.000 1.292 73 T HN 0.637 nan 8.240 nan 0.000 0.480 74 E N 3.052 123.275 120.200 0.039 0.000 2.042 74 E HA 0.226 4.581 4.350 0.008 0.000 0.189 74 E C 0.053 176.686 176.600 0.055 0.000 0.974 74 E CA 0.563 56.993 56.400 0.050 0.000 0.806 74 E CB 0.246 29.978 29.700 0.053 0.000 0.769 74 E HN 0.594 nan 8.360 nan 0.000 0.451 75 L N 1.162 122.385 121.223 0.000 0.000 2.322 75 L HA 0.505 4.849 4.340 0.008 0.000 0.269 75 L C -0.394 176.452 176.870 -0.040 0.000 1.012 75 L CA -0.874 53.964 54.840 -0.004 0.000 0.815 75 L CB 2.010 43.981 42.059 -0.146 0.000 1.295 75 L HN 0.063 nan 8.230 nan 0.000 0.438 76 I N 2.479 123.098 120.570 0.082 0.000 2.468 76 I HA 0.384 4.559 4.170 0.008 0.000 0.285 76 I C -0.757 175.462 176.117 0.170 0.000 1.039 76 I CA -0.265 61.105 61.300 0.116 0.000 1.074 76 I CB 1.777 39.980 38.000 0.337 0.000 1.228 76 I HN 0.398 nan 8.210 nan 0.000 0.436 77 M N 5.297 124.841 119.600 -0.092 0.000 2.311 77 M HA 0.316 4.800 4.480 0.008 0.000 0.325 77 M C -0.753 175.619 176.300 0.121 0.000 1.061 77 M CA -0.461 54.751 55.300 -0.147 0.000 0.957 77 M CB 1.964 34.032 32.600 -0.886 0.000 1.646 77 M HN 0.622 nan 8.290 nan 0.000 0.434 78 C N 3.552 122.889 119.300 0.062 0.000 2.285 78 C HA 0.520 4.985 4.460 0.008 0.000 0.335 78 C C 0.775 175.707 174.990 -0.097 0.000 1.267 78 C CA -0.412 58.602 59.018 -0.008 0.000 1.762 78 C CB -0.306 27.102 27.740 -0.553 0.000 2.365 78 C HN 0.894 nan 8.230 nan 0.000 0.527 79 S N 6.572 122.179 115.700 -0.156 0.000 3.530 79 S HA 0.201 4.675 4.470 0.008 0.000 0.279 79 S C 0.096 174.266 174.600 -0.716 0.000 1.280 79 S CA -0.595 57.172 58.200 -0.722 0.000 0.946 79 S CB -0.666 61.785 63.200 -1.248 0.000 1.501 79 S HN 0.918 nan 8.310 nan 0.000 0.498 80 N N 1.318 119.765 118.700 -0.422 0.000 2.502 80 N HA 0.336 5.081 4.740 0.008 0.000 0.280 80 N C -0.680 174.508 175.510 -0.537 0.000 1.223 80 N CA -0.930 51.901 53.050 -0.365 0.000 0.966 80 N CB 0.517 38.889 38.487 -0.191 0.000 1.203 80 N HN 0.414 nan 8.380 nan 0.000 0.565 81 Y N -2.367 117.750 120.300 -0.305 0.000 2.729 81 Y HA 0.265 4.819 4.550 0.005 0.000 0.266 81 Y C -0.407 174.956 175.900 -0.896 0.000 1.064 81 Y CA -0.599 57.181 58.100 -0.532 0.000 1.251 81 Y CB 0.192 38.501 38.460 -0.252 0.000 1.379 81 Y HN 0.394 nan 8.280 nan 0.000 0.569 82 N N 2.181 120.548 118.700 -0.555 0.000 2.696 82 N HA -0.171 4.574 4.740 0.008 0.000 0.256 82 N C -1.341 174.052 175.510 -0.194 0.000 1.031 82 N CA 0.788 53.600 53.050 -0.397 0.000 0.730 82 N CB -0.740 37.414 38.487 -0.555 0.000 0.894 82 N HN 0.343 nan 8.380 nan 0.000 0.544 83 Q N -1.014 118.706 119.800 -0.134 0.000 2.274 83 Q HA 0.562 4.907 4.340 0.008 0.000 0.268 83 Q C 0.740 176.660 176.000 -0.135 0.000 1.015 83 Q CA -0.022 55.709 55.803 -0.120 0.000 0.775 83 Q CB 1.627 30.213 28.738 -0.254 0.000 1.256 83 Q HN 0.249 nan 8.270 nan 0.000 0.442 84 A N 2.515 125.318 122.820 -0.030 0.000 1.940 84 A HA -0.224 4.100 4.320 0.008 0.000 0.219 84 A C 1.401 178.985 177.584 0.000 0.000 1.176 84 A CA 1.996 54.034 52.037 0.002 0.000 0.631 84 A CB -0.642 18.386 19.000 0.046 0.000 0.814 84 A HN 0.806 nan 8.150 nan 0.000 0.446 85 H N -1.412 117.647 119.070 -0.018 0.000 2.551 85 H HA 0.237 4.797 4.556 0.006 0.000 0.266 85 H C 1.325 176.645 175.328 -0.012 0.000 0.977 85 H CA 0.900 56.933 56.048 -0.025 0.000 1.163 85 H CB -0.324 29.410 29.762 -0.047 0.000 1.381 85 H HN 0.473 nan 8.280 nan 0.000 0.581 86 L N 0.496 121.486 121.223 -0.388 0.000 2.609 86 L HA 0.213 4.558 4.340 0.008 0.000 0.230 86 L C 0.296 177.129 176.870 -0.062 0.000 1.087 86 L CA 0.120 54.828 54.840 -0.219 0.000 0.874 86 L CB 0.399 42.302 42.059 -0.260 0.000 1.114 86 L HN 0.298 nan 8.230 nan 0.000 0.488 87 E N -0.491 119.677 120.200 -0.053 0.000 2.388 87 E HA 0.078 4.432 4.350 0.008 0.000 0.281 87 E C -1.413 175.192 176.600 0.008 0.000 1.046 87 E CA -0.734 55.657 56.400 -0.014 0.000 0.825 87 E CB 0.946 30.658 29.700 0.020 0.000 1.243 87 E HN -0.107 nan 8.360 nan 0.000 0.438 88 N N 1.603 120.316 118.700 0.021 0.000 2.468 88 N HA -0.067 4.678 4.740 0.008 0.000 0.265 88 N C 0.736 176.303 175.510 0.096 0.000 1.199 88 N CA 0.619 53.693 53.050 0.041 0.000 0.928 88 N CB 1.189 39.687 38.487 0.019 0.000 1.059 88 N HN 0.731 nan 8.380 nan 0.000 0.467 89 E N 3.883 124.109 120.200 0.044 0.000 2.152 89 E HA -0.190 4.165 4.350 0.008 0.000 0.192 89 E C 0.668 177.284 176.600 0.027 0.000 0.983 89 E CA 0.748 57.167 56.400 0.031 0.000 0.818 89 E CB 0.050 29.757 29.700 0.012 0.000 0.758 89 E HN 0.577 nan 8.360 nan 0.000 0.467 90 N N 0.130 118.838 118.700 0.013 0.000 2.142 90 N HA -0.140 4.605 4.740 0.008 0.000 0.186 90 N C 1.774 177.267 175.510 -0.028 0.000 1.023 90 N CA 1.097 54.132 53.050 -0.024 0.000 0.852 90 N CB -0.334 38.109 38.487 -0.072 0.000 0.998 90 N HN 0.229 nan 8.380 nan 0.000 0.424 91 F N 2.058 121.930 119.950 -0.130 0.000 2.091 91 F HA -0.215 4.315 4.527 0.006 0.000 0.299 91 F C 2.143 177.975 175.800 0.054 0.000 1.103 91 F CA 1.253 59.208 58.000 -0.076 0.000 1.228 91 F CB -0.487 38.503 39.000 -0.017 0.000 0.984 91 F HN -0.226 nan 8.300 nan 0.000 0.477 92 V N 0.828 120.688 119.914 -0.088 0.000 2.379 92 V HA -0.264 3.861 4.120 0.008 0.000 0.245 92 V C 2.534 178.569 176.094 -0.098 0.000 1.044 92 V CA 2.181 64.362 62.300 -0.198 0.000 1.036 92 V CB -0.747 31.033 31.823 -0.072 0.000 0.664 92 V HN 0.350 nan 8.190 nan 0.000 0.453 93 K N 0.515 120.897 120.400 -0.031 0.000 2.063 93 K HA -0.204 4.121 4.320 0.008 0.000 0.208 93 K C 1.888 178.517 176.600 0.048 0.000 1.048 93 K CA 2.071 58.368 56.287 0.016 0.000 0.928 93 K CB -0.223 32.285 32.500 0.013 0.000 0.713 93 K HN 0.660 nan 8.250 nan 0.000 0.442 94 T N -1.970 112.598 114.554 0.022 0.000 3.122 94 T HA 0.029 4.384 4.350 0.008 0.000 0.250 94 T C 1.287 176.069 174.700 0.137 0.000 1.067 94 T CA -0.392 61.772 62.100 0.106 0.000 0.966 94 T CB -0.253 68.699 68.868 0.140 0.000 1.002 94 T HN 0.184 nan 8.240 nan 0.000 0.542 95 F N 2.022 121.864 119.950 -0.180 0.000 2.087 95 F HA -0.154 4.375 4.527 0.003 0.000 0.299 95 F C 1.620 177.315 175.800 -0.174 0.000 1.100 95 F CA 1.393 59.202 58.000 -0.318 0.000 1.226 95 F CB -0.383 38.202 39.000 -0.693 0.000 0.983 95 F HN 0.186 nan 8.300 nan 0.000 0.479 96 Y N 0.076 120.468 120.300 0.154 0.000 2.571 96 Y HA -0.123 4.429 4.550 0.003 0.000 0.294 96 Y C 2.062 177.929 175.900 -0.054 0.000 1.141 96 Y CA 1.108 59.239 58.100 0.051 0.000 1.308 96 Y CB -0.586 37.928 38.460 0.090 0.000 1.002 96 Y HN 0.115 nan 8.280 nan 0.000 0.551 97 D N -2.159 118.272 120.400 0.052 0.000 2.327 97 D HA -0.069 4.575 4.640 0.008 0.000 0.205 97 D C 1.243 177.351 176.300 -0.320 0.000 0.989 97 D CA 0.952 54.898 54.000 -0.090 0.000 0.873 97 D CB -0.096 40.663 40.800 -0.068 0.000 0.955 97 D HN 0.370 nan 8.370 nan 0.000 0.515 98 Y N -1.082 118.999 120.300 -0.366 0.000 2.503 98 Y HA 0.166 4.718 4.550 0.004 0.000 0.278 98 Y C 0.402 175.624 175.900 -1.129 0.000 1.111 98 Y CA 0.327 58.016 58.100 -0.684 0.000 1.270 98 Y CB 0.492 38.519 38.460 -0.722 0.000 1.063 98 Y HN -0.208 nan 8.280 nan 0.000 0.548 99 F N -0.574 119.142 119.950 -0.390 0.000 2.794 99 F HA 0.353 4.883 4.527 0.005 0.000 0.353 99 F C -2.286 173.339 175.800 -0.293 0.000 1.371 99 F CA -2.010 55.661 58.000 -0.548 0.000 1.173 99 F CB 1.001 39.420 39.000 -0.967 0.000 1.693 99 F HN -0.159 nan 8.300 nan 0.000 0.606 100 P HA -0.103 nan 4.420 nan 0.000 0.223 100 P C 0.788 178.179 177.300 0.152 0.000 1.151 100 P CA 1.190 64.343 63.100 0.089 0.000 0.787 100 P CB 0.138 31.866 31.700 0.046 0.000 0.788 101 D N -1.415 119.107 120.400 0.203 0.000 2.336 101 D HA 0.249 4.894 4.640 0.008 0.000 0.228 101 D C 0.427 176.896 176.300 0.282 0.000 1.120 101 D CA -0.409 53.725 54.000 0.223 0.000 0.839 101 D CB -0.327 40.612 40.800 0.232 0.000 0.932 101 D HN 0.021 nan 8.370 nan 0.000 0.509 102 A N -0.290 122.701 122.820 0.286 0.000 2.344 102 A HA 0.736 5.061 4.320 0.008 0.000 0.307 102 A C -1.136 176.657 177.584 0.349 0.000 1.151 102 A CA -0.753 51.533 52.037 0.416 0.000 0.842 102 A CB 1.106 20.420 19.000 0.523 0.000 1.350 102 A HN 0.261 nan 8.150 nan 0.000 0.459 103 H N -1.041 118.323 119.070 0.490 0.000 2.768 103 H HA 0.521 5.083 4.556 0.008 0.000 0.371 103 H C -0.979 174.336 175.328 -0.022 0.000 1.151 103 H CA -0.463 55.836 56.048 0.418 0.000 1.165 103 H CB 1.529 31.566 29.762 0.458 0.000 1.722 103 H HN 0.496 nan 8.280 nan 0.000 0.543 104 L N 2.110 123.247 121.223 -0.144 0.000 2.315 104 L HA 0.162 4.507 4.340 0.008 0.000 0.283 104 L C 1.567 178.481 176.870 0.073 0.000 1.089 104 L CA -0.024 54.579 54.840 -0.395 0.000 0.833 104 L CB 0.870 42.680 42.059 -0.414 0.000 1.170 104 L HN 0.997 nan 8.230 nan 0.000 0.442 105 G N 2.226 111.106 108.800 0.134 0.000 2.462 105 G HA2 -0.321 3.644 3.960 0.008 0.000 0.220 105 G HA3 -0.321 3.644 3.960 0.008 0.000 0.220 105 G C 1.303 176.459 174.900 0.426 0.000 1.121 105 G CA 0.461 45.822 45.100 0.436 0.000 0.758 105 G HN 0.744 nan 8.290 nan 0.000 0.559 106 Y N 1.403 121.774 120.300 0.118 0.000 2.333 106 Y HA -0.121 4.434 4.550 0.008 0.000 0.290 106 Y C 2.320 178.261 175.900 0.068 0.000 1.144 106 Y CA 1.236 59.389 58.100 0.088 0.000 1.228 106 Y CB 0.156 38.614 38.460 -0.004 0.000 0.985 106 Y HN 0.174 nan 8.280 nan 0.000 0.542 107 D N -0.133 120.242 120.400 -0.042 0.000 2.190 107 D HA -0.216 4.428 4.640 0.008 0.000 0.200 107 D C 1.544 177.519 176.300 -0.543 0.000 0.992 107 D CA 1.709 55.501 54.000 -0.347 0.000 0.854 107 D CB -0.394 40.115 40.800 -0.486 0.000 0.936 107 D HN 0.436 nan 8.370 nan 0.000 0.462 108 F N -1.277 118.699 119.950 0.044 0.000 2.383 108 F HA 0.127 4.661 4.527 0.011 0.000 0.287 108 F C 1.996 177.788 175.800 -0.012 0.000 1.069 108 F CA -0.315 57.699 58.000 0.023 0.000 1.402 108 F CB -0.499 38.541 39.000 0.067 0.000 1.116 108 F HN -0.171 nan 8.300 nan 0.000 0.549 109 F N 2.648 122.585 119.950 -0.021 0.000 2.161 109 F HA -0.227 4.305 4.527 0.008 0.000 0.300 109 F C 2.479 178.175 175.800 -0.173 0.000 1.089 109 F CA 1.856 59.779 58.000 -0.128 0.000 1.282 109 F CB -0.353 38.539 39.000 -0.179 0.000 1.010 109 F HN -0.073 nan 8.300 nan 0.000 0.485 110 K N -0.036 120.246 120.400 -0.195 0.000 2.439 110 K HA -0.136 4.189 4.320 0.008 0.000 0.197 110 K C 1.549 178.070 176.600 -0.133 0.000 1.041 110 K CA 1.288 57.400 56.287 -0.291 0.000 0.970 110 K CB -0.508 31.608 32.500 -0.640 0.000 0.773 110 K HN 0.403 nan 8.250 nan 0.000 0.479 111 Q N 0.824 120.560 119.800 -0.106 0.000 2.436 111 Q HA 0.075 4.420 4.340 0.008 0.000 0.209 111 Q C 0.019 175.993 176.000 -0.043 0.000 0.965 111 Q CA 0.479 56.252 55.803 -0.051 0.000 0.910 111 Q CB 0.018 28.744 28.738 -0.020 0.000 0.980 111 Q HN 0.370 nan 8.270 nan 0.000 0.491 112 L N 1.088 122.252 121.223 -0.098 0.000 2.353 112 L HA 0.222 4.567 4.340 0.008 0.000 0.269 112 L C 1.060 178.011 176.870 0.135 0.000 1.085 112 L CA -0.308 54.505 54.840 -0.045 0.000 0.938 112 L CB 0.495 42.380 42.059 -0.289 0.000 1.312 112 L HN -0.002 nan 8.230 nan 0.000 0.429 113 K N 1.023 121.535 120.400 0.188 0.000 2.009 113 K HA -0.177 4.148 4.320 0.008 0.000 0.210 113 K C 1.171 177.922 176.600 0.251 0.000 1.049 113 K CA 1.825 58.222 56.287 0.183 0.000 0.929 113 K CB 0.290 32.880 32.500 0.150 0.000 0.714 113 K HN 0.567 nan 8.250 nan 0.000 0.440 114 D N -0.133 120.471 120.400 0.340 0.000 2.117 114 D HA -0.179 4.466 4.640 0.008 0.000 0.197 114 D C 1.619 178.196 176.300 0.462 0.000 0.987 114 D CA 0.961 55.202 54.000 0.401 0.000 0.829 114 D CB -0.243 40.797 40.800 0.400 0.000 0.961 114 D HN 0.165 nan 8.370 nan 0.000 0.460 115 F N 1.385 121.566 119.950 0.384 0.000 2.206 115 F HA -0.089 4.443 4.527 0.008 0.000 0.298 115 F C 1.968 177.852 175.800 0.139 0.000 1.090 115 F CA 0.805 58.901 58.000 0.160 0.000 1.323 115 F CB -0.202 38.868 39.000 0.117 0.000 1.028 115 F HN -0.183 nan 8.300 nan 0.000 0.492 116 N N 0.911 119.670 118.700 0.097 0.000 2.069 116 N HA -0.190 4.555 4.740 0.008 0.000 0.191 116 N C 1.945 177.624 175.510 0.282 0.000 1.031 116 N CA 1.866 55.059 53.050 0.237 0.000 0.852 116 N CB -0.653 38.003 38.487 0.281 0.000 1.018 116 N HN 0.335 nan 8.380 nan 0.000 0.423 117 A N -0.535 122.413 122.820 0.213 0.000 1.883 117 A HA -0.180 4.145 4.320 0.008 0.000 0.217 117 A C 2.283 179.962 177.584 0.159 0.000 1.186 117 A CA 1.550 53.696 52.037 0.181 0.000 0.624 117 A CB -1.293 17.799 19.000 0.154 0.000 0.822 117 A HN 0.574 nan 8.150 nan 0.000 0.444 118 Y N -0.730 119.536 120.300 -0.057 0.000 2.114 118 Y HA -0.238 4.317 4.550 0.008 0.000 0.284 118 Y C 2.066 177.961 175.900 -0.007 0.000 1.143 118 Y CA 2.263 60.291 58.100 -0.120 0.000 1.135 118 Y CB -0.579 37.459 38.460 -0.703 0.000 0.980 118 Y HN 0.349 nan 8.280 nan 0.000 0.499 119 F N 1.232 121.052 119.950 -0.216 0.000 2.102 119 F HA -0.171 4.359 4.527 0.006 0.000 0.298 119 F C 2.115 177.894 175.800 -0.036 0.000 1.105 119 F CA 1.893 59.789 58.000 -0.173 0.000 1.239 119 F CB -0.402 38.524 39.000 -0.123 0.000 0.991 119 F HN -0.133 nan 8.300 nan 0.000 0.474 120 K N -0.023 120.395 120.400 0.030 0.000 2.063 120 K HA -0.216 4.109 4.320 0.008 0.000 0.208 120 K C 2.122 178.594 176.600 -0.212 0.000 1.048 120 K CA 1.643 57.879 56.287 -0.085 0.000 0.928 120 K CB -1.217 31.400 32.500 0.195 0.000 0.713 120 K HN 0.378 nan 8.250 nan 0.000 0.442 121 F N 1.521 121.309 119.950 -0.271 0.000 2.102 121 F HA -0.181 4.350 4.527 0.007 0.000 0.298 121 F C 2.092 177.561 175.800 -0.552 0.000 1.105 121 F CA 1.717 59.490 58.000 -0.378 0.000 1.239 121 F CB -0.303 38.488 39.000 -0.349 0.000 0.991 121 F HN 0.161 nan 8.300 nan 0.000 0.474 122 H N -1.123 117.656 119.070 -0.484 0.000 2.436 122 H HA -0.048 4.512 4.556 0.008 0.000 0.294 122 H C 2.191 177.229 175.328 -0.484 0.000 1.048 122 H CA 1.260 57.050 56.048 -0.429 0.000 1.353 122 H CB -0.127 29.441 29.762 -0.322 0.000 1.414 122 H HN 0.203 nan 8.280 nan 0.000 0.536 123 E N 1.020 120.900 120.200 -0.533 0.000 2.047 123 E HA -0.128 4.226 4.350 0.008 0.000 0.191 123 E C 2.105 178.447 176.600 -0.429 0.000 0.987 123 E CA 0.800 56.888 56.400 -0.520 0.000 0.799 123 E CB -0.111 29.076 29.700 -0.856 0.000 0.752 123 E HN 0.501 nan 8.360 nan 0.000 0.449 124 I N 0.431 120.712 120.570 -0.481 0.000 2.617 124 I HA -0.191 3.984 4.170 0.008 0.000 0.256 124 I C 1.981 177.756 176.117 -0.569 0.000 1.167 124 I CA 0.640 61.675 61.300 -0.443 0.000 1.469 124 I CB 0.146 37.940 38.000 -0.345 0.000 1.098 124 I HN 0.057 nan 8.210 nan 0.000 0.436 125 Q N -0.168 119.107 119.800 -0.874 0.000 2.259 125 Q HA 0.054 4.399 4.340 0.008 0.000 0.201 125 Q C 1.327 176.723 176.000 -1.007 0.000 0.938 125 Q CA 1.358 56.435 55.803 -1.211 0.000 0.872 125 Q CB 0.197 27.600 28.738 -2.224 0.000 0.971 125 Q HN 0.549 nan 8.270 nan 0.000 0.494 126 F N -0.757 118.980 119.950 -0.356 0.000 2.798 126 F HA 0.248 4.781 4.527 0.010 0.000 0.328 126 F C 0.315 176.002 175.800 -0.189 0.000 1.098 126 F CA -0.358 57.498 58.000 -0.240 0.000 1.172 126 F CB 0.536 39.412 39.000 -0.206 0.000 1.072 126 F HN -0.005 nan 8.300 nan 0.000 0.555 127 N N 1.927 120.557 118.700 -0.116 0.000 2.815 127 N HA -0.223 4.522 4.740 0.008 0.000 0.248 127 N C -0.660 174.809 175.510 -0.070 0.000 1.110 127 N CA 0.331 53.312 53.050 -0.114 0.000 0.699 127 N CB -1.226 37.206 38.487 -0.090 0.000 1.040 127 N HN 0.439 nan 8.380 nan 0.000 0.555 128 Q N 0.782 120.550 119.800 -0.054 0.000 2.349 128 Q HA 0.283 4.628 4.340 0.008 0.000 0.254 128 Q C -0.185 175.799 176.000 -0.027 0.000 0.980 128 Q CA -0.353 55.444 55.803 -0.011 0.000 0.924 128 Q CB 0.779 29.541 28.738 0.039 0.000 1.209 128 Q HN 0.133 nan 8.270 nan 0.000 0.445 129 R N 2.653 123.185 120.500 0.053 0.000 2.474 129 R HA 0.479 4.824 4.340 0.008 0.000 0.295 129 R C 0.173 176.718 176.300 0.407 0.000 0.980 129 R CA -0.643 55.578 56.100 0.202 0.000 0.934 129 R CB 1.053 31.413 30.300 0.101 0.000 1.101 129 R HN 0.671 nan 8.270 nan 0.000 0.469 130 I N -1.347 119.555 120.570 0.553 0.000 2.713 130 I HA 0.396 4.571 4.170 0.008 0.000 0.300 130 I C 0.793 177.199 176.117 0.482 0.000 1.009 130 I CA -0.732 60.882 61.300 0.523 0.000 1.305 130 I CB 1.371 39.727 38.000 0.593 0.000 1.430 130 I HN 0.492 nan 8.210 nan 0.000 0.546 131 T N 0.850 115.604 114.554 0.333 0.000 2.824 131 T HA 0.225 4.580 4.350 0.008 0.000 0.277 131 T C 0.974 175.810 174.700 0.226 0.000 0.975 131 T CA -0.490 61.719 62.100 0.181 0.000 0.966 131 T CB 1.381 70.291 68.868 0.071 0.000 1.054 131 T HN 0.662 nan 8.240 nan 0.000 0.533 132 S N 0.611 116.406 115.700 0.157 0.000 2.402 132 S HA 0.025 4.499 4.470 0.008 0.000 0.229 132 S C 2.374 177.019 174.600 0.076 0.000 1.021 132 S CA 1.067 59.342 58.200 0.125 0.000 0.974 132 S CB -1.088 62.158 63.200 0.076 0.000 0.800 132 S HN 0.936 nan 8.310 nan 0.000 0.484 133 G N 1.655 110.486 108.800 0.051 0.000 2.491 133 G HA2 -0.220 3.745 3.960 0.008 0.000 0.218 133 G HA3 -0.220 3.745 3.960 0.008 0.000 0.218 133 G C 1.421 176.340 174.900 0.032 0.000 1.180 133 G CA 1.372 46.475 45.100 0.004 0.000 0.774 133 G HN 0.456 nan 8.290 nan 0.000 0.562 134 V N -0.392 119.593 119.914 0.117 0.000 2.427 134 V HA -0.150 3.975 4.120 0.008 0.000 0.248 134 V C 2.247 178.454 176.094 0.188 0.000 1.051 134 V CA 1.650 64.040 62.300 0.149 0.000 1.048 134 V CB -0.746 31.236 31.823 0.264 0.000 0.666 134 V HN 0.488 nan 8.190 nan 0.000 0.456 135 Y N 0.353 120.738 120.300 0.142 0.000 2.181 135 Y HA -0.262 4.291 4.550 0.006 0.000 0.288 135 Y C 2.562 178.467 175.900 0.008 0.000 1.146 135 Y CA 1.937 60.145 58.100 0.180 0.000 1.164 135 Y CB -0.140 38.384 38.460 0.107 0.000 0.982 135 Y HN 0.128 nan 8.280 nan 0.000 0.515 136 M N -1.367 118.230 119.600 -0.004 0.000 2.159 136 M HA -0.294 4.191 4.480 0.008 0.000 0.263 136 M C 2.245 178.501 176.300 -0.073 0.000 1.063 136 M CA 1.412 56.513 55.300 -0.333 0.000 1.110 136 M CB -0.759 31.544 32.600 -0.496 0.000 1.374 136 M HN 0.413 nan 8.290 nan 0.000 0.411 137 C N 0.311 119.560 119.300 -0.085 0.000 2.413 137 C HA -0.148 4.317 4.460 0.008 0.000 0.276 137 C C 3.094 177.984 174.990 -0.166 0.000 1.236 137 C CA 1.203 60.143 59.018 -0.130 0.000 1.735 137 C CB -1.235 26.420 27.740 -0.142 0.000 2.031 137 C HN 0.659 nan 8.230 nan 0.000 0.474 138 A N -0.112 122.573 122.820 -0.226 0.000 1.902 138 A HA -0.118 4.207 4.320 0.008 0.000 0.217 138 A C 2.264 179.744 177.584 -0.174 0.000 1.181 138 A CA 2.164 53.992 52.037 -0.349 0.000 0.623 138 A CB -0.694 18.033 19.000 -0.455 0.000 0.818 138 A HN 0.390 nan 8.150 nan 0.000 0.443 139 V N -0.371 119.538 119.914 -0.009 0.000 2.453 139 V HA -0.184 3.941 4.120 0.008 0.000 0.247 139 V C 3.012 179.218 176.094 0.186 0.000 1.048 139 V CA 1.700 64.095 62.300 0.159 0.000 1.049 139 V CB -1.030 31.027 31.823 0.389 0.000 0.672 139 V HN 0.619 nan 8.190 nan 0.000 0.457 140 A N 0.108 123.046 122.820 0.197 0.000 1.902 140 A HA -0.169 4.156 4.320 0.008 0.000 0.217 140 A C 2.159 179.836 177.584 0.155 0.000 1.181 140 A CA 1.853 53.999 52.037 0.182 0.000 0.623 140 A CB -0.509 18.398 19.000 -0.155 0.000 0.818 140 A HN 0.500 nan 8.150 nan 0.000 0.443 141 I N -0.234 120.327 120.570 -0.014 0.000 2.286 141 I HA -0.265 3.910 4.170 0.008 0.000 0.248 141 I C 2.892 178.964 176.117 -0.074 0.000 1.115 141 I CA 1.031 62.283 61.300 -0.079 0.000 1.392 141 I CB -0.342 37.513 38.000 -0.241 0.000 1.065 141 I HN 0.356 nan 8.210 nan 0.000 0.418 142 A N 0.706 123.485 122.820 -0.069 0.000 2.019 142 A HA -0.081 4.244 4.320 0.008 0.000 0.219 142 A C 2.136 179.756 177.584 0.060 0.000 1.164 142 A CA 1.170 53.199 52.037 -0.014 0.000 0.644 142 A CB -0.646 18.389 19.000 0.057 0.000 0.805 142 A HN 0.440 nan 8.150 nan 0.000 0.449 143 L N -1.258 120.012 121.223 0.078 0.000 2.591 143 L HA 0.212 4.557 4.340 0.008 0.000 0.228 143 L C 1.515 178.352 176.870 -0.055 0.000 1.133 143 L CA 0.509 55.371 54.840 0.037 0.000 0.880 143 L CB -0.147 41.975 42.059 0.106 0.000 1.033 143 L HN 0.557 nan 8.230 nan 0.000 0.450 144 G N -1.228 107.556 108.800 -0.027 0.000 2.131 144 G HA2 -0.295 3.669 3.960 0.008 0.000 0.223 144 G HA3 -0.295 3.669 3.960 0.008 0.000 0.223 144 G C -0.096 174.737 174.900 -0.112 0.000 0.990 144 G CA -0.554 44.499 45.100 -0.077 0.000 0.671 144 G HN 0.239 nan 8.290 nan 0.000 0.521 145 Y N 0.057 120.335 120.300 -0.037 0.000 2.346 145 Y HA 0.521 5.075 4.550 0.007 0.000 0.330 145 Y C 1.562 177.435 175.900 -0.046 0.000 1.178 145 Y CA -0.052 58.023 58.100 -0.042 0.000 1.331 145 Y CB 0.978 39.389 38.460 -0.081 0.000 1.253 145 Y HN -0.070 nan 8.280 nan 0.000 0.529 146 K N 0.975 121.448 120.400 0.121 0.000 2.399 146 K HA 0.171 4.496 4.320 0.008 0.000 0.196 146 K C -0.468 176.144 176.600 0.019 0.000 1.103 146 K CA 0.367 56.682 56.287 0.047 0.000 0.986 146 K CB 0.748 33.269 32.500 0.036 0.000 0.952 146 K HN 0.712 nan 8.250 nan 0.000 0.541 147 E N 0.994 121.239 120.200 0.075 0.000 2.191 147 E HA 0.399 4.754 4.350 0.008 0.000 0.263 147 E C -1.019 175.589 176.600 0.012 0.000 0.881 147 E CA -0.428 55.984 56.400 0.020 0.000 0.757 147 E CB 1.961 31.784 29.700 0.205 0.000 1.147 147 E HN -0.060 nan 8.360 nan 0.000 0.414 148 I N 3.089 123.538 120.570 -0.202 0.000 2.406 148 I HA 0.261 4.436 4.170 0.008 0.000 0.290 148 I C -1.097 174.876 176.117 -0.240 0.000 0.999 148 I CA -0.518 60.691 61.300 -0.153 0.000 1.124 148 I CB 0.898 38.787 38.000 -0.185 0.000 1.289 148 I HN 0.439 nan 8.210 nan 0.000 0.441 149 Y N 6.392 126.645 120.300 -0.078 0.000 2.331 149 Y HA 0.579 5.134 4.550 0.008 0.000 0.338 149 Y C -0.315 175.510 175.900 -0.124 0.000 0.976 149 Y CA -0.810 57.256 58.100 -0.056 0.000 1.137 149 Y CB 1.088 39.480 38.460 -0.114 0.000 1.172 149 Y HN 0.262 nan 8.280 nan 0.000 0.478 150 L N 4.254 125.484 121.223 0.010 0.000 2.309 150 L HA 0.673 5.018 4.340 0.008 0.000 0.282 150 L C -0.218 176.611 176.870 -0.067 0.000 1.036 150 L CA -0.459 54.353 54.840 -0.047 0.000 0.806 150 L CB 1.518 43.546 42.059 -0.052 0.000 1.220 150 L HN 0.714 nan 8.230 nan 0.000 0.429 151 S N -0.170 115.473 115.700 -0.095 0.000 2.588 151 S HA 0.729 5.204 4.470 0.008 0.000 0.275 151 S C 0.342 174.863 174.600 -0.131 0.000 1.130 151 S CA -0.157 57.970 58.200 -0.122 0.000 0.855 151 S CB 1.879 64.997 63.200 -0.136 0.000 1.116 151 S HN 1.040 nan 8.310 nan 0.000 0.472 152 G N 0.373 109.076 108.800 -0.162 0.000 2.153 152 G HA2 -0.218 3.747 3.960 0.008 0.000 0.252 152 G HA3 -0.218 3.747 3.960 0.008 0.000 0.252 152 G C -0.217 174.529 174.900 -0.255 0.000 0.994 152 G CA 0.418 45.409 45.100 -0.182 0.000 0.698 152 G HN 0.914 nan 8.290 nan 0.000 0.521 153 I N 0.647 121.036 120.570 -0.301 0.000 2.355 153 I HA 0.395 4.570 4.170 0.008 0.000 0.288 153 I C -0.108 175.581 176.117 -0.713 0.000 0.999 153 I CA -0.584 60.443 61.300 -0.454 0.000 1.163 153 I CB 1.478 39.271 38.000 -0.346 0.000 1.316 153 I HN -0.057 nan 8.210 nan 0.000 0.454 154 D N 5.989 125.863 120.400 -0.878 0.000 2.516 154 D HA 0.113 4.758 4.640 0.008 0.000 0.241 154 D C 0.030 175.915 176.300 -0.691 0.000 1.246 154 D CA 0.091 53.618 54.000 -0.788 0.000 0.808 154 D CB 0.584 41.123 40.800 -0.436 0.000 1.147 154 D HN 0.456 nan 8.370 nan 0.000 0.527 155 F N 0.747 120.596 119.950 -0.169 0.000 3.048 155 F HA -0.306 4.225 4.527 0.008 0.000 0.269 155 F C -0.043 175.809 175.800 0.087 0.000 0.960 155 F CA -0.202 57.800 58.000 0.005 0.000 0.909 155 F CB -3.043 35.983 39.000 0.043 0.000 0.837 155 F HN -0.047 nan 8.300 nan 0.000 0.768 163 A N 0.926 123.417 122.820 -0.548 0.000 2.250 163 A HA 0.424 4.749 4.320 0.008 0.000 0.208 163 A C -0.542 177.046 177.584 0.006 0.000 1.254 163 A CA 0.899 52.783 52.037 -0.255 0.000 0.858 163 A CB -1.365 17.544 19.000 -0.152 0.000 0.820 163 A HN 0.698 nan 8.150 nan 0.000 0.484 164 F N -4.661 115.405 119.950 0.194 0.000 2.799 164 F HA 0.420 4.951 4.527 0.008 0.000 0.316 164 F C -1.189 174.730 175.800 0.198 0.000 1.155 164 F CA -2.342 55.778 58.000 0.199 0.000 0.916 164 F CB 0.244 39.388 39.000 0.239 0.000 1.294 164 F HN -0.164 nan 8.300 nan 0.000 0.447 165 D N 1.260 121.927 120.400 0.445 0.000 2.348 165 D HA 0.153 4.798 4.640 0.008 0.000 0.259 165 D C 0.870 177.408 176.300 0.397 0.000 1.296 165 D CA 0.625 54.811 54.000 0.310 0.000 0.931 165 D CB 1.273 42.169 40.800 0.160 0.000 1.067 165 D HN 0.752 nan 8.370 nan 0.000 0.503 166 T N 2.654 117.460 114.554 0.421 0.000 3.067 166 T HA -0.037 4.317 4.350 0.008 0.000 0.261 166 T C 0.959 175.761 174.700 0.170 0.000 1.110 166 T CA 0.420 62.739 62.100 0.364 0.000 1.113 166 T CB 0.083 68.927 68.868 -0.040 0.000 0.917 166 T HN 0.170 nan 8.240 nan 0.000 0.499 167 K N 2.841 123.327 120.400 0.143 0.000 2.686 167 K HA 0.107 4.432 4.320 0.008 0.000 0.244 167 K C -0.143 176.476 176.600 0.032 0.000 1.262 167 K CA 0.111 56.458 56.287 0.101 0.000 1.199 167 K CB 0.040 32.608 32.500 0.114 0.000 1.428 167 K HN 0.300 nan 8.250 nan 0.000 0.247 168 Q N 0.766 120.566 119.800 -0.000 0.000 2.282 168 Q HA 0.100 4.445 4.340 0.008 0.000 0.260 168 Q C 0.788 176.776 176.000 -0.020 0.000 0.964 168 Q CA -0.322 55.440 55.803 -0.070 0.000 0.880 168 Q CB 1.694 30.296 28.738 -0.227 0.000 1.286 168 Q HN 0.203 nan 8.270 nan 0.000 0.445 169 K N 2.543 122.926 120.400 -0.028 0.000 2.032 169 K HA -0.295 4.030 4.320 0.008 0.000 0.218 169 K C 0.943 177.551 176.600 0.015 0.000 1.054 169 K CA 2.198 58.483 56.287 -0.004 0.000 0.941 169 K CB 0.193 32.682 32.500 -0.019 0.000 0.720 169 K HN 0.443 nan 8.250 nan 0.000 0.449 170 N N 0.787 119.493 118.700 0.010 0.000 2.142 170 N HA -0.158 4.587 4.740 0.008 0.000 0.186 170 N C 1.676 177.221 175.510 0.058 0.000 1.023 170 N CA 0.970 54.041 53.050 0.034 0.000 0.852 170 N CB -0.436 38.072 38.487 0.036 0.000 0.998 170 N HN 0.175 nan 8.380 nan 0.000 0.424 171 L N 1.011 122.271 121.223 0.061 0.000 2.083 171 L HA 0.019 4.364 4.340 0.008 0.000 0.209 171 L C 1.862 178.785 176.870 0.088 0.000 1.083 171 L CA 1.220 56.088 54.840 0.047 0.000 0.752 171 L CB -0.551 41.489 42.059 -0.032 0.000 0.899 171 L HN 0.122 nan 8.230 nan 0.000 0.433 172 L N -0.586 120.690 121.223 0.089 0.000 2.056 172 L HA -0.221 4.124 4.340 0.008 0.000 0.207 172 L C 2.667 179.604 176.870 0.112 0.000 1.078 172 L CA 1.566 56.485 54.840 0.132 0.000 0.749 172 L CB -0.727 41.392 42.059 0.101 0.000 0.901 172 L HN 0.313 nan 8.230 nan 0.000 0.433 173 K N 0.780 121.226 120.400 0.077 0.000 2.009 173 K HA -0.210 4.115 4.320 0.008 0.000 0.210 173 K C 2.130 178.774 176.600 0.072 0.000 1.049 173 K CA 1.608 57.931 56.287 0.059 0.000 0.929 173 K CB -0.133 32.391 32.500 0.039 0.000 0.714 173 K HN 0.255 nan 8.250 nan 0.000 0.440 174 L N -0.057 121.222 121.223 0.093 0.000 2.072 174 L HA -0.042 4.302 4.340 0.008 0.000 0.205 174 L C 0.942 177.892 176.870 0.134 0.000 1.079 174 L CA 0.769 55.675 54.840 0.110 0.000 0.752 174 L CB -0.037 42.097 42.059 0.124 0.000 0.906 174 L HN 0.156 nan 8.230 nan 0.000 0.436 175 A N -0.870 122.063 122.820 0.188 0.000 2.709 175 A HA 0.465 4.790 4.320 0.008 0.000 0.332 175 A C -2.047 175.684 177.584 0.244 0.000 1.241 175 A CA -1.055 51.122 52.037 0.233 0.000 0.782 175 A CB 0.264 19.491 19.000 0.378 0.000 1.109 175 A HN -0.058 nan 8.150 nan 0.000 0.472 176 P HA -0.101 nan 4.420 nan 0.000 0.228 176 P C 0.935 178.293 177.300 0.098 0.000 1.151 176 P CA 1.085 64.255 63.100 0.116 0.000 0.770 176 P CB -0.034 31.707 31.700 0.069 0.000 0.786 177 N N -1.277 117.450 118.700 0.045 0.000 2.520 177 N HA -0.059 4.686 4.740 0.008 0.000 0.185 177 N C 0.430 175.883 175.510 -0.095 0.000 1.068 177 N CA 0.155 53.172 53.050 -0.054 0.000 0.911 177 N CB -0.437 37.965 38.487 -0.141 0.000 0.961 177 N HN 0.113 nan 8.380 nan 0.000 0.446 178 F N 2.359 122.357 119.950 0.079 0.000 2.733 178 F HA 0.001 4.532 4.527 0.007 0.000 0.301 178 F C 0.945 176.802 175.800 0.096 0.000 1.240 178 F CA -0.128 57.933 58.000 0.101 0.000 1.432 178 F CB -1.013 38.042 39.000 0.092 0.000 1.089 178 F HN 0.001 nan 8.300 nan 0.000 0.533 188 H N 0.421 119.496 119.070 0.009 0.000 2.495 188 H HA 0.730 5.291 4.556 0.008 0.000 0.350 188 H C 0.323 175.682 175.328 0.053 0.000 1.202 188 H CA 0.246 56.328 56.048 0.057 0.000 1.322 188 H CB 1.752 31.559 29.762 0.074 0.000 1.544 188 H HN 0.661 nan 8.280 nan 0.000 0.565 189 S N -0.460 115.378 115.700 0.230 0.000 2.587 189 S HA 0.170 4.645 4.470 0.008 0.000 0.269 189 S C 0.533 175.191 174.600 0.097 0.000 1.154 189 S CA -1.037 57.238 58.200 0.125 0.000 0.824 189 S CB 1.999 65.224 63.200 0.042 0.000 1.118 189 S HN 0.810 nan 8.310 nan 0.000 0.462 190 K N 1.320 121.680 120.400 -0.066 0.000 2.025 190 K HA -0.100 4.225 4.320 0.008 0.000 0.207 190 K C 1.734 178.068 176.600 -0.444 0.000 1.049 190 K CA 1.528 57.527 56.287 -0.479 0.000 0.933 190 K CB -0.524 31.475 32.500 -0.835 0.000 0.714 190 K HN 0.655 nan 8.250 nan 0.000 0.438 191 N N -0.254 118.272 118.700 -0.290 0.000 2.084 191 N HA -0.139 4.606 4.740 0.008 0.000 0.190 191 N C 1.431 176.880 175.510 -0.102 0.000 1.030 191 N CA 1.844 54.757 53.050 -0.229 0.000 0.849 191 N CB -0.102 38.305 38.487 -0.135 0.000 1.012 191 N HN 0.216 nan 8.380 nan 0.000 0.423 192 T N 1.041 115.585 114.554 -0.017 0.000 2.699 192 T HA -0.139 4.216 4.350 0.008 0.000 0.268 192 T C 1.096 175.875 174.700 0.131 0.000 1.036 192 T CA 1.383 63.526 62.100 0.071 0.000 1.147 192 T CB -0.352 68.580 68.868 0.107 0.000 0.862 192 T HN 0.268 nan 8.240 nan 0.000 0.446 193 D N 0.632 121.108 120.400 0.126 0.000 2.097 193 D HA -0.035 4.610 4.640 0.008 0.000 0.197 193 D C 2.119 178.479 176.300 0.101 0.000 0.984 193 D CA 0.594 54.703 54.000 0.182 0.000 0.826 193 D CB -0.266 40.696 40.800 0.269 0.000 0.973 193 D HN 0.228 nan 8.370 nan 0.000 0.460 194 I N 1.212 121.746 120.570 -0.061 0.000 2.179 194 I HA -0.208 3.967 4.170 0.008 0.000 0.242 194 I C 2.086 178.192 176.117 -0.019 0.000 1.088 194 I CA 1.172 62.396 61.300 -0.127 0.000 1.357 194 I CB -0.892 36.842 38.000 -0.444 0.000 1.051 194 I HN 0.054 nan 8.210 nan 0.000 0.409 195 K N 0.817 121.224 120.400 0.012 0.000 2.152 195 K HA -0.114 4.211 4.320 0.008 0.000 0.206 195 K C 2.163 178.847 176.600 0.141 0.000 1.048 195 K CA 1.516 57.857 56.287 0.090 0.000 0.933 195 K CB -0.194 32.380 32.500 0.124 0.000 0.721 195 K HN 0.316 nan 8.250 nan 0.000 0.447 196 A N 1.304 124.251 122.820 0.211 0.000 1.929 196 A HA -0.075 4.249 4.320 0.008 0.000 0.216 196 A C 2.102 179.800 177.584 0.190 0.000 1.176 196 A CA 1.011 53.232 52.037 0.305 0.000 0.628 196 A CB -0.436 18.876 19.000 0.521 0.000 0.816 196 A HN 0.128 nan 8.150 nan 0.000 0.444 197 L N -0.706 120.583 121.223 0.110 0.000 2.056 197 L HA -0.174 4.170 4.340 0.008 0.000 0.207 197 L C 2.610 179.489 176.870 0.016 0.000 1.078 197 L CA 1.494 56.353 54.840 0.032 0.000 0.749 197 L CB -0.576 41.500 42.059 0.028 0.000 0.901 197 L HN 0.462 nan 8.230 nan 0.000 0.433 198 E N -0.250 119.969 120.200 0.032 0.000 2.058 198 E HA -0.286 4.069 4.350 0.008 0.000 0.194 198 E C 2.042 178.642 176.600 0.000 0.000 0.997 198 E CA 1.617 58.023 56.400 0.009 0.000 0.801 198 E CB -0.263 29.452 29.700 0.024 0.000 0.746 198 E HN 0.370 nan 8.360 nan 0.000 0.450 199 F N 1.527 121.406 119.950 -0.119 0.000 2.095 199 F HA -0.238 4.295 4.527 0.009 0.000 0.298 199 F C 2.001 177.735 175.800 -0.109 0.000 1.104 199 F CA 1.358 59.256 58.000 -0.170 0.000 1.232 199 F CB -0.045 38.722 39.000 -0.389 0.000 0.987 199 F HN -0.075 nan 8.300 nan 0.000 0.475 200 L N 0.017 121.345 121.223 0.175 0.000 2.017 200 L HA -0.217 4.128 4.340 0.008 0.000 0.208 200 L C 2.491 179.369 176.870 0.013 0.000 1.073 200 L CA 1.898 56.803 54.840 0.108 0.000 0.745 200 L CB -0.861 41.124 42.059 -0.124 0.000 0.894 200 L HN 0.238 nan 8.230 nan 0.000 0.432 201 E N 0.836 120.999 120.200 -0.061 0.000 2.023 201 E HA -0.329 4.026 4.350 0.008 0.000 0.196 201 E C 2.182 178.703 176.600 -0.132 0.000 1.003 201 E CA 2.003 58.346 56.400 -0.095 0.000 0.809 201 E CB 0.003 29.639 29.700 -0.107 0.000 0.755 201 E HN 0.285 nan 8.360 nan 0.000 0.449 202 K N -0.422 119.869 120.400 -0.182 0.000 2.009 202 K HA -0.148 4.177 4.320 0.008 0.000 0.210 202 K C 2.056 178.455 176.600 -0.334 0.000 1.049 202 K CA 2.317 58.460 56.287 -0.239 0.000 0.929 202 K CB -0.360 31.982 32.500 -0.263 0.000 0.714 202 K HN 0.092 nan 8.250 nan 0.000 0.440 203 T N -0.552 113.689 114.554 -0.522 0.000 2.857 203 T HA -0.069 4.286 4.350 0.008 0.000 0.266 203 T C 0.917 175.195 174.700 -0.703 0.000 1.048 203 T CA 1.259 62.917 62.100 -0.737 0.000 1.139 203 T CB -0.202 67.976 68.868 -1.150 0.000 0.874 203 T HN 0.280 nan 8.240 nan 0.000 0.455 204 Y N 0.739 120.942 120.300 -0.162 0.000 2.467 204 Y HA 0.325 4.880 4.550 0.008 0.000 0.250 204 Y C 0.441 176.282 175.900 -0.098 0.000 1.155 204 Y CA -0.720 57.316 58.100 -0.107 0.000 1.249 204 Y CB 0.258 38.662 38.460 -0.094 0.000 1.146 204 Y HN -0.067 nan 8.280 nan 0.000 0.524 205 K N 0.407 120.786 120.400 -0.035 0.000 3.372 205 K HA -0.185 4.140 4.320 0.008 0.000 0.272 205 K C -0.750 175.829 176.600 -0.034 0.000 1.037 205 K CA 0.715 56.973 56.287 -0.049 0.000 0.777 205 K CB -2.588 29.887 32.500 -0.041 0.000 1.347 205 K HN 0.540 nan 8.250 nan 0.000 0.460 206 I N -3.251 117.286 120.570 -0.054 0.000 3.145 206 I HA 0.689 4.864 4.170 0.008 0.000 0.313 206 I C -0.770 175.257 176.117 -0.150 0.000 1.122 206 I CA -1.183 60.072 61.300 -0.075 0.000 0.987 206 I CB 1.446 39.414 38.000 -0.054 0.000 1.236 206 I HN -0.105 nan 8.210 nan 0.000 0.453 207 K N 2.997 123.266 120.400 -0.218 0.000 2.323 207 K HA 0.715 5.040 4.320 0.008 0.000 0.259 207 K C -1.191 175.077 176.600 -0.554 0.000 0.947 207 K CA -0.418 55.625 56.287 -0.408 0.000 0.819 207 K CB 1.439 33.665 32.500 -0.456 0.000 1.109 207 K HN 0.627 nan 8.250 nan 0.000 0.429 208 L N 3.587 124.464 121.223 -0.576 0.000 2.322 208 L HA 0.546 4.891 4.340 0.008 0.000 0.279 208 L C -0.835 175.609 176.870 -0.710 0.000 1.036 208 L CA -1.016 53.522 54.840 -0.503 0.000 0.807 208 L CB 0.650 42.553 42.059 -0.259 0.000 1.226 208 L HN 0.490 nan 8.230 nan 0.000 0.433 209 Y N 0.754 120.868 120.300 -0.310 0.000 2.553 209 Y HA 0.432 4.987 4.550 0.008 0.000 0.347 209 Y C -0.276 175.535 175.900 -0.149 0.000 1.019 209 Y CA -1.102 56.836 58.100 -0.270 0.000 1.032 209 Y CB 2.005 40.174 38.460 -0.486 0.000 1.284 209 Y HN 0.546 nan 8.280 nan 0.000 0.466 210 C N 4.133 123.497 119.300 0.106 0.000 2.345 210 C HA 0.594 5.059 4.460 0.008 0.000 0.323 210 C C 0.471 175.476 174.990 0.025 0.000 1.276 210 C CA -0.521 58.523 59.018 0.043 0.000 1.543 210 C CB -0.648 27.115 27.740 0.038 0.000 2.211 210 C HN 0.994 nan 8.230 nan 0.000 0.493 211 L N 3.564 124.774 121.223 -0.021 0.000 2.607 211 L HA 0.236 4.580 4.340 0.008 0.000 0.228 211 L C 0.267 177.064 176.870 -0.121 0.000 1.123 211 L CA 0.277 55.070 54.840 -0.080 0.000 0.890 211 L CB 0.098 42.071 42.059 -0.144 0.000 1.103 211 L HN 0.743 nan 8.230 nan 0.000 0.468 212 C N 0.184 119.430 119.300 -0.091 0.000 2.521 212 C HA 0.301 4.765 4.460 0.008 0.000 0.291 212 C C -1.307 173.649 174.990 -0.058 0.000 1.074 212 C CA -1.048 57.911 59.018 -0.098 0.000 1.495 212 C CB 0.590 28.259 27.740 -0.118 0.000 1.862 212 C HN 0.103 nan 8.230 nan 0.000 0.418 213 P HA -0.050 nan 4.420 nan 0.000 0.226 213 P C 1.113 178.399 177.300 -0.023 0.000 1.153 213 P CA 1.270 64.353 63.100 -0.028 0.000 0.777 213 P CB 0.127 31.811 31.700 -0.026 0.000 0.794 214 N N -1.262 117.420 118.700 -0.030 0.000 2.398 214 N HA 0.013 4.758 4.740 0.008 0.000 0.188 214 N C 0.516 176.014 175.510 -0.020 0.000 1.122 214 N CA 0.374 53.410 53.050 -0.022 0.000 0.866 214 N CB -0.010 38.463 38.487 -0.024 0.000 0.970 214 N HN 0.068 nan 8.380 nan 0.000 0.462 215 S N 0.548 116.233 115.700 -0.025 0.000 2.565 215 S HA 0.178 4.653 4.470 0.008 0.000 0.276 215 S C 1.362 175.993 174.600 0.053 0.000 1.326 215 S CA -0.576 57.614 58.200 -0.017 0.000 1.045 215 S CB 0.746 63.913 63.200 -0.055 0.000 0.918 215 S HN -0.006 nan 8.310 nan 0.000 0.505 216 L N 4.575 125.868 121.223 0.117 0.000 2.447 216 L HA -0.028 4.317 4.340 0.008 0.000 0.225 216 L C 1.986 179.116 176.870 0.433 0.000 1.148 216 L CA 0.892 55.886 54.840 0.258 0.000 0.808 216 L CB -0.677 41.613 42.059 0.385 0.000 0.928 216 L HN 0.744 nan 8.230 nan 0.000 0.448 217 L N -0.669 120.763 121.223 0.348 0.000 2.217 217 L HA -0.054 4.291 4.340 0.008 0.000 0.211 217 L C 2.410 179.451 176.870 0.284 0.000 1.107 217 L CA 1.592 56.681 54.840 0.415 0.000 0.783 217 L CB -0.541 41.608 42.059 0.150 0.000 0.919 217 L HN 0.185 nan 8.230 nan 0.000 0.442 218 A N -0.794 122.101 122.820 0.125 0.000 2.172 218 A HA -0.120 4.205 4.320 0.008 0.000 0.216 218 A C 1.860 179.423 177.584 -0.035 0.000 1.154 218 A CA 1.164 53.227 52.037 0.043 0.000 0.701 218 A CB -0.687 18.318 19.000 0.008 0.000 0.789 218 A HN 0.572 nan 8.150 nan 0.000 0.465 219 N N -0.948 117.671 118.700 -0.136 0.000 2.381 219 N HA -0.052 4.693 4.740 0.008 0.000 0.182 219 N C 0.734 175.911 175.510 -0.554 0.000 1.025 219 N CA 1.288 54.065 53.050 -0.456 0.000 0.888 219 N CB -0.272 37.706 38.487 -0.848 0.000 0.965 219 N HN 0.607 nan 8.380 nan 0.000 0.438 220 F N -0.358 119.610 119.950 0.030 0.000 2.592 220 F HA 0.366 4.898 4.527 0.009 0.000 0.280 220 F C 0.538 176.343 175.800 0.009 0.000 1.083 220 F CA -0.320 57.691 58.000 0.018 0.000 1.365 220 F CB 0.302 39.319 39.000 0.028 0.000 1.100 220 F HN -0.227 nan 8.300 nan 0.000 0.633 221 I N -0.082 120.599 120.570 0.184 0.000 2.441 221 I HA 0.482 4.657 4.170 0.008 0.000 0.295 221 I C 0.675 176.822 176.117 0.051 0.000 0.994 221 I CA -0.755 60.596 61.300 0.084 0.000 1.144 221 I CB 1.248 39.285 38.000 0.062 0.000 1.314 221 I HN 0.037 nan 8.210 nan 0.000 0.445 222 G N 5.938 114.755 108.800 0.029 0.000 2.441 222 G HA2 0.356 4.321 3.960 0.008 0.000 0.243 222 G HA3 0.356 4.321 3.960 0.008 0.000 0.243 222 G C -0.095 174.871 174.900 0.110 0.000 1.281 222 G CA -0.560 44.574 45.100 0.056 0.000 0.854 222 G HN 0.539 nan 8.290 nan 0.000 0.560 223 L N 1.656 122.926 121.223 0.079 0.000 2.499 223 L HA 0.212 4.557 4.340 0.008 0.000 0.273 223 L C 1.442 178.354 176.870 0.070 0.000 1.195 223 L CA -0.439 54.438 54.840 0.062 0.000 0.882 223 L CB 0.312 42.381 42.059 0.016 0.000 1.133 223 L HN 0.683 nan 8.230 nan 0.000 0.483 224 A N 6.974 129.816 122.820 0.036 0.000 2.586 224 A HA 0.186 4.511 4.320 0.008 0.000 0.231 224 A C -2.077 175.404 177.584 -0.171 0.000 1.055 224 A CA -0.679 51.243 52.037 -0.191 0.000 0.756 224 A CB -0.627 18.371 19.000 -0.002 0.000 0.988 224 A HN 0.514 nan 8.150 nan 0.000 0.509 225 P HA 0.096 nan 4.420 nan 0.000 0.280 225 P C -0.620 176.627 177.300 -0.088 0.000 1.244 225 P CA -0.505 62.514 63.100 -0.137 0.000 0.784 225 P CB 0.367 31.980 31.700 -0.146 0.000 0.913 226 N N 3.037 121.706 118.700 -0.051 0.000 2.423 226 N HA 0.049 4.794 4.740 0.008 0.000 0.275 226 N C -0.167 175.328 175.510 -0.025 0.000 1.283 226 N CA 0.385 53.416 53.050 -0.031 0.000 0.932 226 N CB -0.447 38.030 38.487 -0.016 0.000 1.185 226 N HN 0.319 nan 8.380 nan 0.000 0.483 227 L N 2.476 123.685 121.223 -0.024 0.000 2.544 227 L HA 0.391 4.735 4.340 0.008 0.000 0.256 227 L C 0.755 177.629 176.870 0.007 0.000 1.097 227 L CA -0.812 54.023 54.840 -0.009 0.000 0.812 227 L CB 0.596 42.648 42.059 -0.012 0.000 1.440 227 L HN 0.477 nan 8.230 nan 0.000 0.496 228 N N -0.859 117.852 118.700 0.018 0.000 2.546 228 N HA 0.125 4.870 4.740 0.008 0.000 0.286 228 N C -0.913 174.624 175.510 0.046 0.000 1.259 228 N CA -0.236 52.832 53.050 0.029 0.000 0.939 228 N CB 0.488 38.989 38.487 0.024 0.000 1.243 228 N HN 0.417 nan 8.380 nan 0.000 0.511 229 S N 0.601 116.333 115.700 0.054 0.000 2.560 229 S HA 0.073 4.547 4.470 0.008 0.000 0.284 229 S C 0.256 174.928 174.600 0.120 0.000 1.327 229 S CA -0.190 58.060 58.200 0.085 0.000 1.055 229 S CB 0.435 63.685 63.200 0.083 0.000 0.868 229 S HN 0.376 nan 8.310 nan 0.000 0.506 230 N N 0.700 119.477 118.700 0.129 0.000 2.489 230 N HA 0.714 5.459 4.740 0.008 0.000 0.284 230 N C -1.111 174.548 175.510 0.248 0.000 1.158 230 N CA -0.548 52.585 53.050 0.138 0.000 0.965 230 N CB 0.820 39.351 38.487 0.073 0.000 1.195 230 N HN 0.536 nan 8.380 nan 0.000 0.506 231 F N 0.739 120.684 119.950 -0.008 0.000 2.615 231 F HA 0.481 5.013 4.527 0.008 0.000 0.312 231 F C -1.660 174.039 175.800 -0.168 0.000 1.119 231 F CA -0.853 57.117 58.000 -0.050 0.000 0.979 231 F CB 1.152 40.158 39.000 0.009 0.000 1.266 231 F HN 0.309 nan 8.300 nan 0.000 0.444 232 I N 7.085 127.195 120.570 -0.767 0.000 2.312 232 I HA 0.288 4.463 4.170 0.008 0.000 0.291 232 I C -0.302 175.332 176.117 -0.806 0.000 1.031 232 I CA -0.471 60.459 61.300 -0.616 0.000 1.293 232 I CB 1.008 38.755 38.000 -0.422 0.000 1.403 232 I HN 0.431 nan 8.210 nan 0.000 0.484 233 I N 6.659 126.953 120.570 -0.459 0.000 2.329 233 I HA 0.097 4.272 4.170 0.008 0.000 0.295 233 I C 0.611 176.607 176.117 -0.201 0.000 1.109 233 I CA -0.009 61.126 61.300 -0.274 0.000 1.297 233 I CB 0.167 38.059 38.000 -0.179 0.000 1.433 233 I HN 0.614 nan 8.210 nan 0.000 0.509 234 Q N 6.145 125.863 119.800 -0.137 0.000 2.314 234 Q HA 0.192 4.536 4.340 0.008 0.000 0.258 234 Q C -0.268 175.704 176.000 -0.046 0.000 0.954 234 Q CA -0.371 55.400 55.803 -0.054 0.000 0.890 234 Q CB 1.071 29.820 28.738 0.018 0.000 1.210 234 Q HN 0.556 nan 8.270 nan 0.000 0.410 235 E N 2.503 122.655 120.200 -0.079 0.000 2.374 235 E HA 0.154 4.509 4.350 0.008 0.000 0.260 235 E C -0.854 175.642 176.600 -0.173 0.000 1.101 235 E CA 0.047 56.365 56.400 -0.137 0.000 0.907 235 E CB 0.903 30.550 29.700 -0.087 0.000 1.014 235 E HN 0.335 nan 8.360 nan 0.000 0.427 236 K N 2.094 122.310 120.400 -0.307 0.000 2.270 236 K HA 0.405 4.730 4.320 0.008 0.000 0.255 236 K C -0.686 175.873 176.600 -0.069 0.000 0.936 236 K CA -0.709 55.363 56.287 -0.359 0.000 0.809 236 K CB 1.327 33.262 32.500 -0.942 0.000 1.131 236 K HN 0.487 nan 8.250 nan 0.000 0.427 237 N N 1.331 120.082 118.700 0.084 0.000 2.416 237 N HA 0.152 4.897 4.740 0.008 0.000 0.276 237 N C -0.844 174.776 175.510 0.183 0.000 1.261 237 N CA -1.040 52.120 53.050 0.183 0.000 0.790 237 N CB 1.273 39.803 38.487 0.073 0.000 1.554 237 N HN 0.589 nan 8.380 nan 0.000 0.481 238 N N -0.131 118.627 118.700 0.096 0.000 2.689 238 N HA -0.253 4.492 4.740 0.008 0.000 0.263 238 N C -1.417 174.124 175.510 0.051 0.000 0.987 238 N CA 0.780 53.834 53.050 0.006 0.000 0.782 238 N CB -1.329 37.161 38.487 0.007 0.000 0.903 238 N HN 0.527 nan 8.380 nan 0.000 0.547 239 Y N -2.621 117.654 120.300 -0.043 0.000 2.567 239 Y HA 0.677 5.231 4.550 0.008 0.000 0.333 239 Y C 0.455 176.345 175.900 -0.017 0.000 1.106 239 Y CA -1.289 56.792 58.100 -0.032 0.000 1.157 239 Y CB 0.561 38.985 38.460 -0.061 0.000 1.277 239 Y HN -0.030 nan 8.280 nan 0.000 0.490 240 T N 2.989 117.641 114.554 0.164 0.000 2.769 240 T HA 0.168 4.523 4.350 0.008 0.000 0.293 240 T C 0.420 175.193 174.700 0.122 0.000 0.931 240 T CA -0.410 61.747 62.100 0.096 0.000 1.139 240 T CB -0.156 68.802 68.868 0.151 0.000 0.881 240 T HN 0.813 nan 8.240 nan 0.000 0.532 241 K N 1.295 121.574 120.400 -0.201 0.000 2.536 241 K HA 0.345 4.670 4.320 0.008 0.000 0.203 241 K C -0.592 175.417 176.600 -0.984 0.000 1.063 241 K CA -0.517 55.466 56.287 -0.508 0.000 1.063 241 K CB 0.730 32.851 32.500 -0.632 0.000 0.843 241 K HN 0.340 nan 8.250 nan 0.000 0.521 242 D N 0.902 121.065 120.400 -0.396 0.000 2.581 242 D HA 0.328 4.973 4.640 0.008 0.000 0.232 242 D C -1.158 175.258 176.300 0.192 0.000 1.143 242 D CA -0.791 53.071 54.000 -0.231 0.000 0.881 242 D CB 2.211 42.891 40.800 -0.200 0.000 1.500 242 D HN 0.187 nan 8.370 nan 0.000 0.458 243 I N 1.816 122.555 120.570 0.282 0.000 2.581 243 I HA 0.267 4.442 4.170 0.008 0.000 0.288 243 I C -0.542 175.638 176.117 0.105 0.000 1.047 243 I CA -0.443 61.004 61.300 0.245 0.000 1.374 243 I CB 0.462 38.574 38.000 0.186 0.000 1.423 243 I HN 0.285 nan 8.210 nan 0.000 0.549 244 L N 7.236 128.501 121.223 0.070 0.000 2.325 244 L HA 0.409 4.754 4.340 0.008 0.000 0.279 244 L C -0.589 176.373 176.870 0.153 0.000 1.054 244 L CA -0.943 53.956 54.840 0.097 0.000 0.804 244 L CB 1.477 43.565 42.059 0.047 0.000 1.200 244 L HN 0.429 nan 8.230 nan 0.000 0.436 245 I N 3.113 123.741 120.570 0.097 0.000 2.336 245 I HA 0.373 4.548 4.170 0.008 0.000 0.292 245 I C -1.945 174.062 176.117 -0.182 0.000 0.991 245 I CA -2.725 58.592 61.300 0.027 0.000 1.227 245 I CB 0.656 38.704 38.000 0.081 0.000 1.366 245 I HN 0.261 nan 8.210 nan 0.000 0.466 246 P HA 0.117 nan 4.420 nan 0.000 0.271 246 P C -0.062 177.151 177.300 -0.146 0.000 1.233 246 P CA -0.267 62.380 63.100 -0.755 0.000 0.789 246 P CB 0.422 31.458 31.700 -1.106 0.000 0.951 247 S N -0.401 115.216 115.700 -0.139 0.000 2.584 247 S HA 0.053 4.527 4.470 0.008 0.000 0.270 247 S C 1.429 176.153 174.600 0.207 0.000 1.346 247 S CA 0.289 58.515 58.200 0.042 0.000 1.018 247 S CB 0.200 63.410 63.200 0.016 0.000 0.899 247 S HN 0.501 nan 8.310 nan 0.000 0.542 248 S N 0.346 116.155 115.700 0.182 0.000 2.399 248 S HA -0.186 4.288 4.470 0.008 0.000 0.231 248 S C 1.608 176.326 174.600 0.196 0.000 1.022 248 S CA 1.074 59.400 58.200 0.209 0.000 0.983 248 S CB -0.797 62.457 63.200 0.089 0.000 0.803 248 S HN 0.881 nan 8.310 nan 0.000 0.480 249 E N 1.625 121.904 120.200 0.132 0.000 2.110 249 E HA -0.123 4.232 4.350 0.008 0.000 0.193 249 E C 2.159 178.848 176.600 0.147 0.000 0.988 249 E CA 1.008 57.478 56.400 0.116 0.000 0.804 249 E CB -0.474 29.273 29.700 0.077 0.000 0.745 249 E HN 0.695 nan 8.360 nan 0.000 0.458 250 A N 0.121 123.029 122.820 0.147 0.000 1.902 250 A HA -0.183 4.141 4.320 0.008 0.000 0.217 250 A C 1.874 179.619 177.584 0.269 0.000 1.181 250 A CA 1.362 53.504 52.037 0.175 0.000 0.623 250 A CB -0.914 18.107 19.000 0.034 0.000 0.818 250 A HN 0.416 nan 8.150 nan 0.000 0.443 251 Y N 0.260 120.709 120.300 0.248 0.000 2.274 251 Y HA -0.071 4.483 4.550 0.007 0.000 0.290 251 Y C 2.735 178.705 175.900 0.116 0.000 1.145 251 Y CA 0.913 59.135 58.100 0.203 0.000 1.203 251 Y CB -0.725 37.833 38.460 0.163 0.000 0.984 251 Y HN 0.346 nan 8.280 nan 0.000 0.533 252 G N 0.045 108.996 108.800 0.252 0.000 2.459 252 G HA2 -0.279 3.686 3.960 0.008 0.000 0.217 252 G HA3 -0.279 3.686 3.960 0.008 0.000 0.217 252 G C 1.649 176.620 174.900 0.119 0.000 1.183 252 G CA 1.159 46.349 45.100 0.149 0.000 0.776 252 G HN 0.318 nan 8.290 nan 0.000 0.552 253 K N -0.709 119.775 120.400 0.140 0.000 2.057 253 K HA 0.049 4.374 4.320 0.008 0.000 0.206 253 K C 2.136 178.821 176.600 0.141 0.000 1.050 253 K CA 0.850 57.219 56.287 0.137 0.000 0.935 253 K CB -0.262 32.335 32.500 0.161 0.000 0.715 253 K HN 0.350 nan 8.250 nan 0.000 0.439 254 F N 1.739 121.633 119.950 -0.094 0.000 2.604 254 F HA -0.165 4.372 4.527 0.017 0.000 0.298 254 F C 2.335 177.991 175.800 -0.240 0.000 1.131 254 F CA 0.677 58.495 58.000 -0.304 0.000 1.457 254 F CB 0.053 38.544 39.000 -0.849 0.000 1.095 254 F HN 0.040 nan 8.300 nan 0.000 0.574 255 S N 0.523 116.178 115.700 -0.076 0.000 2.387 255 S HA -0.311 4.164 4.470 0.008 0.000 0.230 255 S C 1.867 176.358 174.600 -0.181 0.000 1.035 255 S CA 1.635 59.787 58.200 -0.080 0.000 1.014 255 S CB -0.519 62.688 63.200 0.011 0.000 0.836 255 S HN 0.397 nan 8.310 nan 0.000 0.466 256 K N 2.137 122.413 120.400 -0.207 0.000 2.173 256 K HA -0.073 4.252 4.320 0.008 0.000 0.207 256 K C 1.487 177.915 176.600 -0.287 0.000 1.046 256 K CA 1.891 58.056 56.287 -0.204 0.000 0.929 256 K CB -0.612 31.784 32.500 -0.175 0.000 0.720 256 K HN 0.683 nan 8.250 nan 0.000 0.453 257 N N -0.367 118.010 118.700 -0.539 0.000 2.314 257 N HA 0.120 4.865 4.740 0.008 0.000 0.200 257 N C -0.267 175.009 175.510 -0.390 0.000 1.135 257 N CA -0.352 52.344 53.050 -0.591 0.000 0.835 257 N CB 0.284 38.042 38.487 -1.215 0.000 0.989 257 N HN 0.067 nan 8.380 nan 0.000 0.478 258 I N 0.000 120.428 120.570 -0.237 0.000 2.984 258 I HA 0.000 4.175 4.170 0.008 0.000 0.288 258 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 258 I CB 0.000 38.042 38.000 0.071 0.000 1.214 258 I HN 0.000 nan 8.210 nan 0.000 0.494