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 2x3x_1_C DATA FIRST_RESID 14 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCNDLMSCV QERAKIEKAY AQQLTDWAKR DATA SEQUENCE WRQLIEKGPQ YGSLERAWGA MMTEADKVSE LHQEVKNSLL NEDLEKVKNW DATA SEQUENCE QKDAYHKQIM GGFKETKEAE DGFRKAQKPW AKKMKELEAA KKAYHLACKE DATA SEQUENCE ERLAMTREMN SKTEQSVTPE QQKKLVDKVD KCRQDVQKTQ EKYEKVLEDV DATA SEQUENCE GKTTPQYMEG MEQVFEQCQQ FEEKRLVFLK EVLLDIKRHL NLAENSSYMH DATA SEQUENCE VYRELEQAIR GADAQEDLRW FRSTSGPGMP MNWPQFEEWN P 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.334 176.300 0.057 0.000 2.045 14 D CA 0.000 54.032 54.000 0.054 0.000 0.868 14 D CB 0.000 40.824 40.800 0.040 0.000 0.688 15 S N -0.737 115.015 115.700 0.086 0.000 2.686 15 S HA 0.408 4.876 4.470 -0.003 0.000 0.270 15 S C 1.211 175.837 174.600 0.045 0.000 1.194 15 S CA -0.691 57.569 58.200 0.100 0.000 0.990 15 S CB 1.069 64.383 63.200 0.191 0.000 1.029 15 S HN -0.007 nan 8.310 nan 0.000 0.560 16 F N 0.439 120.271 119.950 -0.197 0.000 2.202 16 F HA 0.125 4.651 4.527 -0.003 0.000 0.301 16 F C 0.608 176.126 175.800 -0.471 0.000 1.082 16 F CA 0.487 58.225 58.000 -0.436 0.000 1.313 16 F CB -0.245 38.307 39.000 -0.747 0.000 1.024 16 F HN 0.602 nan 8.300 nan 0.000 0.495 17 W N 2.784 124.048 121.300 -0.061 0.000 1.694 17 W HA 0.298 4.956 4.660 -0.003 0.000 0.425 17 W C 0.113 176.653 176.519 0.035 0.000 0.615 17 W CA -0.581 56.704 57.345 -0.100 0.000 2.237 17 W CB -0.421 29.010 29.460 -0.048 0.000 1.478 17 W HN -0.174 nan 8.180 nan 0.000 0.427 18 E N -0.228 120.051 120.200 0.130 0.000 2.378 18 E HA 0.281 4.629 4.350 -0.003 0.000 0.265 18 E C -0.470 176.224 176.600 0.156 0.000 0.932 18 E CA -1.097 55.404 56.400 0.168 0.000 0.795 18 E CB 2.457 32.216 29.700 0.098 0.000 1.296 18 E HN -0.266 nan 8.360 nan 0.000 0.438 19 V N 1.766 121.781 119.914 0.168 0.000 2.157 19 V HA 0.276 4.394 4.120 -0.003 0.000 0.241 19 V C 1.086 177.237 176.094 0.095 0.000 1.349 19 V CA 1.333 63.724 62.300 0.152 0.000 1.319 19 V CB -0.648 31.248 31.823 0.122 0.000 1.421 19 V HN 0.974 nan 8.190 nan 0.000 0.501 20 G N 3.558 112.414 108.800 0.094 0.000 2.485 20 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.181 20 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.181 20 G C 0.510 175.325 174.900 -0.141 0.000 0.999 20 G CA -0.246 44.866 45.100 0.020 0.000 0.721 20 G HN 0.533 nan 8.290 nan 0.000 0.486 21 N N 0.784 119.417 118.700 -0.111 0.000 2.413 21 N HA 0.181 4.919 4.740 -0.003 0.000 0.207 21 N C 1.352 176.741 175.510 -0.202 0.000 1.206 21 N CA 0.461 53.418 53.050 -0.155 0.000 0.832 21 N CB -0.454 37.985 38.487 -0.080 0.000 1.037 21 N HN 0.774 nan 8.380 nan 0.000 0.467 22 Y N -0.095 120.005 120.300 -0.334 0.000 2.529 22 Y HA 0.117 4.665 4.550 -0.003 0.000 0.290 22 Y C 1.708 177.446 175.900 -0.270 0.000 1.177 22 Y CA 0.049 57.892 58.100 -0.429 0.000 1.305 22 Y CB -0.223 37.782 38.460 -0.758 0.000 1.047 22 Y HN 0.018 nan 8.280 nan 0.000 0.522 23 K N 1.340 121.406 120.400 -0.555 0.000 2.147 23 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 23 K C 1.606 178.120 176.600 -0.143 0.000 1.049 23 K CA 1.418 57.464 56.287 -0.402 0.000 0.936 23 K CB -0.356 31.940 32.500 -0.339 0.000 0.722 23 K HN 0.368 nan 8.250 nan 0.000 0.446 24 R N 0.716 121.167 120.500 -0.083 0.000 2.115 24 R HA -0.021 4.317 4.340 -0.003 0.000 0.230 24 R C 2.007 178.332 176.300 0.041 0.000 1.111 24 R CA 1.637 57.731 56.100 -0.010 0.000 0.976 24 R CB -0.446 29.858 30.300 0.007 0.000 0.870 24 R HN 0.263 nan 8.270 nan 0.000 0.445 25 T N 0.536 115.131 114.554 0.067 0.000 2.995 25 T HA -0.022 4.326 4.350 -0.003 0.000 0.269 25 T C 1.890 176.690 174.700 0.167 0.000 1.091 25 T CA 0.766 62.952 62.100 0.143 0.000 1.128 25 T CB 0.103 69.107 68.868 0.227 0.000 0.891 25 T HN 0.010 nan 8.240 nan 0.000 0.492 26 V N 1.038 121.034 119.914 0.136 0.000 2.599 26 V HA 0.030 4.148 4.120 -0.003 0.000 0.245 26 V C 2.433 178.577 176.094 0.084 0.000 1.046 26 V CA 1.016 63.404 62.300 0.145 0.000 1.065 26 V CB -0.336 31.583 31.823 0.159 0.000 0.703 26 V HN 0.352 nan 8.190 nan 0.000 0.464 27 K N 0.496 120.925 120.400 0.047 0.000 2.152 27 K HA -0.240 4.078 4.320 -0.003 0.000 0.206 27 K C 2.361 178.993 176.600 0.052 0.000 1.048 27 K CA 1.535 57.844 56.287 0.036 0.000 0.933 27 K CB -0.135 32.374 32.500 0.015 0.000 0.721 27 K HN 0.299 nan 8.250 nan 0.000 0.447 28 R N 0.905 121.447 120.500 0.069 0.000 2.082 28 R HA -0.141 4.198 4.340 -0.003 0.000 0.234 28 R C 2.243 178.611 176.300 0.114 0.000 1.136 28 R CA 1.881 58.032 56.100 0.085 0.000 0.935 28 R CB -0.389 29.966 30.300 0.091 0.000 0.842 28 R HN 0.243 nan 8.270 nan 0.000 0.430 29 I N 1.149 121.792 120.570 0.123 0.000 2.163 29 I HA -0.307 3.862 4.170 -0.003 0.000 0.243 29 I C 1.963 178.158 176.117 0.130 0.000 1.085 29 I CA 1.435 62.831 61.300 0.161 0.000 1.347 29 I CB -0.517 37.513 38.000 0.050 0.000 1.044 29 I HN 0.274 nan 8.210 nan 0.000 0.408 30 D N 0.958 121.385 120.400 0.045 0.000 2.084 30 D HA -0.190 4.448 4.640 -0.003 0.000 0.194 30 D C 1.775 178.052 176.300 -0.038 0.000 0.990 30 D CA 1.359 55.335 54.000 -0.039 0.000 0.826 30 D CB -0.383 40.427 40.800 0.016 0.000 0.971 30 D HN 0.278 nan 8.370 nan 0.000 0.453 31 D N 0.128 120.542 120.400 0.023 0.000 2.221 31 D HA -0.109 4.530 4.640 -0.003 0.000 0.204 31 D C 2.015 178.343 176.300 0.047 0.000 0.982 31 D CA 1.021 55.040 54.000 0.032 0.000 0.857 31 D CB -0.455 40.371 40.800 0.043 0.000 0.934 31 D HN 0.260 nan 8.370 nan 0.000 0.475 32 G N 0.314 109.179 108.800 0.108 0.000 2.545 32 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.217 32 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.217 32 G C 1.485 176.441 174.900 0.093 0.000 1.218 32 G CA 1.041 46.273 45.100 0.220 0.000 0.787 32 G HN 0.363 nan 8.290 nan 0.000 0.571 33 H N 0.935 119.748 119.070 -0.430 0.000 2.422 33 H HA -0.020 4.534 4.556 -0.003 0.000 0.298 33 H C 2.548 177.684 175.328 -0.320 0.000 1.098 33 H CA 1.626 57.184 56.048 -0.817 0.000 1.315 33 H CB -0.074 28.741 29.762 -1.579 0.000 1.382 33 H HN 0.335 nan 8.280 nan 0.000 0.523 34 R N -0.093 120.375 120.500 -0.053 0.000 2.092 34 R HA -0.092 4.246 4.340 -0.003 0.000 0.231 34 R C 2.298 178.588 176.300 -0.017 0.000 1.119 34 R CA 0.662 56.766 56.100 0.005 0.000 0.970 34 R CB 0.079 30.393 30.300 0.023 0.000 0.864 34 R HN 0.213 nan 8.270 nan 0.000 0.440 35 L N 0.584 121.801 121.223 -0.009 0.000 1.994 35 L HA -0.216 4.123 4.340 -0.003 0.000 0.208 35 L C 2.624 179.486 176.870 -0.013 0.000 1.071 35 L CA 1.343 56.183 54.840 -0.001 0.000 0.745 35 L CB -1.537 40.531 42.059 0.016 0.000 0.892 35 L HN 0.357 nan 8.230 nan 0.000 0.431 36 C N 0.290 119.579 119.300 -0.020 0.000 2.369 36 C HA -0.262 4.197 4.460 -0.003 0.000 0.273 36 C C 2.679 177.643 174.990 -0.044 0.000 1.172 36 C CA 1.119 60.126 59.018 -0.019 0.000 1.791 36 C CB -1.107 26.604 27.740 -0.049 0.000 2.086 36 C HN 0.602 nan 8.230 nan 0.000 0.459 37 N N 0.801 119.452 118.700 -0.083 0.000 2.080 37 N HA -0.104 4.635 4.740 -0.003 0.000 0.189 37 N C 1.257 176.763 175.510 -0.006 0.000 1.036 37 N CA 1.439 54.467 53.050 -0.036 0.000 0.846 37 N CB -0.762 37.718 38.487 -0.013 0.000 1.015 37 N HN 0.533 nan 8.380 nan 0.000 0.423 38 D N 0.956 121.353 120.400 -0.004 0.000 2.133 38 D HA -0.163 4.475 4.640 -0.003 0.000 0.192 38 D C 2.097 178.397 176.300 -0.001 0.000 1.001 38 D CA 0.669 54.670 54.000 0.001 0.000 0.844 38 D CB -0.355 40.445 40.800 0.001 0.000 0.944 38 D HN 0.136 nan 8.370 nan 0.000 0.447 39 L N 0.204 121.425 121.223 -0.003 0.000 2.027 39 L HA -0.090 4.248 4.340 -0.003 0.000 0.206 39 L C 2.470 179.340 176.870 0.001 0.000 1.074 39 L CA 1.306 56.142 54.840 -0.007 0.000 0.745 39 L CB -0.321 41.732 42.059 -0.010 0.000 0.898 39 L HN -0.025 nan 8.230 nan 0.000 0.433 40 M N -1.450 118.157 119.600 0.011 0.000 2.106 40 M HA -0.267 4.211 4.480 -0.003 0.000 0.259 40 M C 2.327 178.637 176.300 0.017 0.000 1.068 40 M CA 2.015 57.327 55.300 0.020 0.000 1.100 40 M CB -0.499 32.117 32.600 0.027 0.000 1.351 40 M HN 0.238 nan 8.290 nan 0.000 0.404 41 S N -0.479 115.229 115.700 0.014 0.000 2.399 41 S HA -0.165 4.304 4.470 -0.003 0.000 0.231 41 S C 1.983 176.589 174.600 0.011 0.000 1.022 41 S CA 1.088 59.297 58.200 0.015 0.000 0.983 41 S CB -0.447 62.762 63.200 0.014 0.000 0.803 41 S HN 0.586 nan 8.310 nan 0.000 0.480 42 C N 1.491 120.794 119.300 0.005 0.000 2.462 42 C HA -0.040 4.419 4.460 -0.003 0.000 0.278 42 C C 2.864 177.855 174.990 0.002 0.000 1.253 42 C CA 1.131 60.148 59.018 -0.000 0.000 1.713 42 C CB -1.311 26.424 27.740 -0.009 0.000 2.049 42 C HN 0.547 nan 8.230 nan 0.000 0.477 43 V N 0.095 120.010 119.914 0.001 0.000 2.469 43 V HA -0.224 3.894 4.120 -0.003 0.000 0.251 43 V C 2.252 178.357 176.094 0.018 0.000 1.064 43 V CA 2.612 64.915 62.300 0.005 0.000 1.066 43 V CB -1.229 30.596 31.823 0.003 0.000 0.667 43 V HN 0.639 nan 8.190 nan 0.000 0.461 44 Q N 1.059 120.871 119.800 0.020 0.000 2.002 44 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 44 Q C 2.260 178.275 176.000 0.025 0.000 0.988 44 Q CA 2.614 58.431 55.803 0.025 0.000 0.843 44 Q CB -0.415 28.337 28.738 0.024 0.000 0.908 44 Q HN 0.820 nan 8.270 nan 0.000 0.420 45 E N -0.811 119.401 120.200 0.020 0.000 2.418 45 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 45 E C 1.765 178.378 176.600 0.021 0.000 1.026 45 E CA 0.312 56.724 56.400 0.020 0.000 0.862 45 E CB 0.108 29.817 29.700 0.015 0.000 0.799 45 E HN 0.048 nan 8.360 nan 0.000 0.518 46 R N 1.259 121.772 120.500 0.020 0.000 2.052 46 R HA 0.022 4.360 4.340 -0.003 0.000 0.226 46 R C 2.077 178.401 176.300 0.040 0.000 1.145 46 R CA 1.630 57.745 56.100 0.024 0.000 0.952 46 R CB -0.922 29.387 30.300 0.015 0.000 0.847 46 R HN 0.087 nan 8.270 nan 0.000 0.431 47 A N 2.060 124.904 122.820 0.041 0.000 1.915 47 A HA -0.321 3.998 4.320 -0.003 0.000 0.220 47 A C 2.150 179.769 177.584 0.059 0.000 1.198 47 A CA 2.359 54.427 52.037 0.052 0.000 0.647 47 A CB -0.891 18.136 19.000 0.045 0.000 0.825 47 A HN 0.484 nan 8.150 nan 0.000 0.456 48 K N -0.267 120.162 120.400 0.048 0.000 2.020 48 K HA -0.168 4.150 4.320 -0.003 0.000 0.212 48 K C 1.945 178.580 176.600 0.059 0.000 1.050 48 K CA 2.092 58.408 56.287 0.048 0.000 0.929 48 K CB -0.402 32.120 32.500 0.038 0.000 0.714 48 K HN 0.532 nan 8.250 nan 0.000 0.443 49 I N 0.835 121.438 120.570 0.055 0.000 2.315 49 I HA -0.214 3.954 4.170 -0.003 0.000 0.248 49 I C 2.475 178.648 176.117 0.093 0.000 1.117 49 I CA 1.163 62.498 61.300 0.059 0.000 1.404 49 I CB -0.202 37.821 38.000 0.038 0.000 1.071 49 I HN 0.316 nan 8.210 nan 0.000 0.419 50 E N 1.458 121.726 120.200 0.112 0.000 2.028 50 E HA -0.256 4.092 4.350 -0.003 0.000 0.191 50 E C 2.159 178.886 176.600 0.213 0.000 0.988 50 E CA 1.374 57.890 56.400 0.194 0.000 0.799 50 E CB -0.090 29.707 29.700 0.162 0.000 0.755 50 E HN 0.182 nan 8.360 nan 0.000 0.447 51 K N -0.266 120.220 120.400 0.143 0.000 2.211 51 K HA -0.163 4.156 4.320 -0.003 0.000 0.204 51 K C 1.896 178.555 176.600 0.098 0.000 1.047 51 K CA 1.158 57.514 56.287 0.114 0.000 0.935 51 K CB -0.194 32.354 32.500 0.079 0.000 0.728 51 K HN 0.188 nan 8.250 nan 0.000 0.452 52 A N 0.215 123.097 122.820 0.104 0.000 1.933 52 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 52 A C 1.995 179.649 177.584 0.117 0.000 1.175 52 A CA 1.237 53.330 52.037 0.093 0.000 0.628 52 A CB -0.727 18.324 19.000 0.085 0.000 0.814 52 A HN 0.595 nan 8.150 nan 0.000 0.444 53 Y N 0.122 120.408 120.300 -0.024 0.000 2.184 53 Y HA -0.019 4.530 4.550 -0.003 0.000 0.290 53 Y C 2.711 178.554 175.900 -0.095 0.000 1.129 53 Y CA 1.099 59.145 58.100 -0.090 0.000 1.144 53 Y CB -0.243 38.106 38.460 -0.185 0.000 0.995 53 Y HN 0.349 nan 8.280 nan 0.000 0.513 54 A N 0.216 123.006 122.820 -0.049 0.000 1.873 54 A HA -0.353 3.965 4.320 -0.003 0.000 0.218 54 A C 2.053 179.587 177.584 -0.082 0.000 1.193 54 A CA 2.264 54.250 52.037 -0.085 0.000 0.629 54 A CB -1.078 17.953 19.000 0.052 0.000 0.826 54 A HN 0.572 nan 8.150 nan 0.000 0.447 55 Q N -0.472 119.314 119.800 -0.023 0.000 2.124 55 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 55 Q C 2.131 178.121 176.000 -0.016 0.000 0.977 55 Q CA 2.192 57.990 55.803 -0.009 0.000 0.850 55 Q CB -0.313 28.433 28.738 0.014 0.000 0.901 55 Q HN 0.801 nan 8.270 nan 0.000 0.429 56 Q N -1.117 118.661 119.800 -0.036 0.000 2.187 56 Q HA -0.023 4.315 4.340 -0.003 0.000 0.199 56 Q C 1.652 177.632 176.000 -0.033 0.000 0.957 56 Q CA 0.506 56.300 55.803 -0.016 0.000 0.857 56 Q CB 0.120 28.857 28.738 -0.002 0.000 0.929 56 Q HN 0.319 nan 8.270 nan 0.000 0.453 57 L N 0.210 121.323 121.223 -0.183 0.000 2.141 57 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 57 L C 2.042 178.932 176.870 0.034 0.000 1.094 57 L CA 1.554 56.301 54.840 -0.155 0.000 0.763 57 L CB -0.932 40.881 42.059 -0.409 0.000 0.908 57 L HN 0.259 nan 8.230 nan 0.000 0.437 58 T N -0.653 113.900 114.554 -0.002 0.000 2.857 58 T HA -0.120 4.229 4.350 -0.003 0.000 0.266 58 T C 1.382 176.110 174.700 0.046 0.000 1.048 58 T CA 1.010 63.124 62.100 0.023 0.000 1.139 58 T CB 0.045 68.913 68.868 0.000 0.000 0.874 58 T HN 0.267 nan 8.240 nan 0.000 0.455 59 D N 0.322 120.757 120.400 0.058 0.000 2.095 59 D HA -0.114 4.524 4.640 -0.003 0.000 0.192 59 D C 1.507 177.877 176.300 0.117 0.000 0.990 59 D CA 1.018 55.057 54.000 0.064 0.000 0.836 59 D CB -0.605 40.239 40.800 0.074 0.000 0.979 59 D HN 0.506 nan 8.370 nan 0.000 0.447 60 W N 1.644 122.951 121.300 0.011 0.000 2.331 60 W HA -0.200 4.459 4.660 -0.003 0.000 0.291 60 W C 2.164 178.758 176.519 0.125 0.000 1.214 60 W CA 2.407 59.821 57.345 0.114 0.000 1.228 60 W CB -0.102 29.427 29.460 0.115 0.000 1.135 60 W HN 0.014 nan 8.180 nan 0.000 0.537 61 A N 0.419 123.348 122.820 0.182 0.000 1.843 61 A HA -0.149 4.169 4.320 -0.003 0.000 0.213 61 A C 2.131 179.635 177.584 -0.133 0.000 1.202 61 A CA 1.592 53.613 52.037 -0.027 0.000 0.607 61 A CB -1.033 18.024 19.000 0.094 0.000 0.847 61 A HN 0.155 nan 8.150 nan 0.000 0.445 62 K N -0.095 120.261 120.400 -0.074 0.000 2.103 62 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 62 K C 2.224 178.732 176.600 -0.154 0.000 1.048 62 K CA 1.583 57.811 56.287 -0.098 0.000 0.930 62 K CB -0.259 32.203 32.500 -0.064 0.000 0.716 62 K HN 0.478 nan 8.250 nan 0.000 0.444 63 R N -1.060 119.328 120.500 -0.187 0.000 2.055 63 R HA -0.098 4.240 4.340 -0.003 0.000 0.226 63 R C 1.987 178.037 176.300 -0.417 0.000 1.135 63 R CA 1.382 57.306 56.100 -0.293 0.000 0.959 63 R CB -0.305 29.807 30.300 -0.314 0.000 0.854 63 R HN 0.212 nan 8.270 nan 0.000 0.431 64 W N 0.609 121.623 121.300 -0.478 0.000 2.937 64 W HA 0.077 4.735 4.660 -0.003 0.000 0.245 64 W C 2.323 178.498 176.519 -0.573 0.000 1.306 64 W CA 0.162 57.144 57.345 -0.606 0.000 1.470 64 W CB 0.126 29.015 29.460 -0.952 0.000 1.132 64 W HN 0.162 nan 8.180 nan 0.000 0.675 65 R N 0.378 120.725 120.500 -0.255 0.000 2.062 65 R HA -0.194 4.145 4.340 -0.003 0.000 0.231 65 R C 2.010 178.193 176.300 -0.195 0.000 1.136 65 R CA 1.727 57.689 56.100 -0.231 0.000 0.948 65 R CB -0.227 29.966 30.300 -0.179 0.000 0.845 65 R HN 0.070 nan 8.270 nan 0.000 0.430 66 Q N 0.449 120.137 119.800 -0.185 0.000 1.985 66 Q HA -0.175 4.163 4.340 -0.003 0.000 0.207 66 Q C 2.084 177.988 176.000 -0.160 0.000 0.996 66 Q CA 1.671 57.378 55.803 -0.159 0.000 0.851 66 Q CB -0.395 28.242 28.738 -0.167 0.000 0.921 66 Q HN 0.257 nan 8.270 nan 0.000 0.418 67 L N 0.044 121.139 121.223 -0.214 0.000 2.021 67 L HA -0.233 4.105 4.340 -0.003 0.000 0.215 67 L C 2.251 179.067 176.870 -0.091 0.000 1.074 67 L CA 1.837 56.572 54.840 -0.176 0.000 0.760 67 L CB -1.119 40.755 42.059 -0.307 0.000 0.889 67 L HN 0.367 nan 8.230 nan 0.000 0.433 68 I N -0.482 119.984 120.570 -0.175 0.000 2.286 68 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 68 I C 1.558 177.625 176.117 -0.082 0.000 1.104 68 I CA 0.942 62.117 61.300 -0.208 0.000 1.397 68 I CB -0.187 37.507 38.000 -0.509 0.000 1.072 68 I HN 0.258 nan 8.210 nan 0.000 0.417 69 E N 1.583 121.723 120.200 -0.101 0.000 2.321 69 E HA 0.010 4.359 4.350 -0.003 0.000 0.189 69 E C -0.228 176.353 176.600 -0.033 0.000 1.125 69 E CA 0.167 56.532 56.400 -0.059 0.000 1.005 69 E CB 0.194 29.849 29.700 -0.075 0.000 1.140 69 E HN 0.192 nan 8.360 nan 0.000 0.457 70 K N 0.703 121.091 120.400 -0.021 0.000 3.146 70 K HA 0.227 4.545 4.320 -0.003 0.000 0.168 70 K C 0.121 176.740 176.600 0.032 0.000 1.075 70 K CA -0.124 56.162 56.287 -0.001 0.000 0.843 70 K CB 0.984 33.469 32.500 -0.024 0.000 1.002 70 K HN 0.279 nan 8.250 nan 0.000 0.597 71 G N 2.871 111.708 108.800 0.062 0.000 2.801 71 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.244 71 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.244 71 G C -1.930 173.040 174.900 0.117 0.000 1.385 71 G CA -0.443 44.718 45.100 0.102 0.000 0.894 71 G HN 0.228 nan 8.290 nan 0.000 0.562 72 P HA 0.132 nan 4.420 nan 0.000 0.261 72 P C 0.460 177.885 177.300 0.209 0.000 1.268 72 P CA 0.254 63.451 63.100 0.162 0.000 0.833 72 P CB 0.437 32.217 31.700 0.134 0.000 1.231 73 Q N 1.165 121.076 119.800 0.184 0.000 2.289 73 Q HA 0.100 4.438 4.340 -0.003 0.000 0.273 73 Q C -0.312 175.762 176.000 0.124 0.000 1.029 73 Q CA 0.138 56.011 55.803 0.116 0.000 0.896 73 Q CB 0.076 28.932 28.738 0.196 0.000 1.182 73 Q HN 0.321 nan 8.270 nan 0.000 0.385 74 Y N 0.128 120.457 120.300 0.048 0.000 2.621 74 Y HA 0.732 5.281 4.550 -0.003 0.000 0.334 74 Y C 0.824 176.677 175.900 -0.077 0.000 1.074 74 Y CA -0.441 57.664 58.100 0.009 0.000 1.149 74 Y CB 0.401 38.940 38.460 0.131 0.000 1.302 74 Y HN 0.792 nan 8.280 nan 0.000 0.501 75 G N 0.672 109.425 108.800 -0.078 0.000 2.564 75 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.273 75 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.273 75 G C 0.950 175.750 174.900 -0.168 0.000 1.242 75 G CA 0.758 45.735 45.100 -0.205 0.000 0.951 75 G HN 1.217 nan 8.290 nan 0.000 0.564 76 S N -1.098 114.520 115.700 -0.137 0.000 2.363 76 S HA -0.080 4.389 4.470 -0.003 0.000 0.218 76 S C 2.597 177.145 174.600 -0.086 0.000 1.035 76 S CA 2.062 60.204 58.200 -0.097 0.000 1.043 76 S CB -0.406 62.753 63.200 -0.068 0.000 0.986 76 S HN 0.708 nan 8.310 nan 0.000 0.423 77 L N 1.929 123.083 121.223 -0.115 0.000 2.357 77 L HA -0.128 4.211 4.340 -0.003 0.000 0.220 77 L C 2.456 179.319 176.870 -0.012 0.000 1.123 77 L CA 1.769 56.552 54.840 -0.094 0.000 0.782 77 L CB -1.601 40.358 42.059 -0.167 0.000 0.910 77 L HN 0.604 nan 8.230 nan 0.000 0.442 78 E N 0.118 120.305 120.200 -0.022 0.000 2.028 78 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 78 E C 2.288 178.922 176.600 0.056 0.000 0.988 78 E CA 0.965 57.404 56.400 0.065 0.000 0.799 78 E CB 0.128 29.831 29.700 0.005 0.000 0.755 78 E HN 0.372 nan 8.360 nan 0.000 0.447 79 R N -0.010 120.488 120.500 -0.003 0.000 2.096 79 R HA -0.098 4.241 4.340 -0.003 0.000 0.235 79 R C 2.387 178.697 176.300 0.017 0.000 1.127 79 R CA 1.100 57.194 56.100 -0.011 0.000 0.968 79 R CB -0.286 29.994 30.300 -0.035 0.000 0.861 79 R HN 0.180 nan 8.270 nan 0.000 0.440 80 A N 0.247 123.083 122.820 0.027 0.000 1.908 80 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 80 A C 1.779 179.438 177.584 0.125 0.000 1.181 80 A CA 1.341 53.403 52.037 0.042 0.000 0.627 80 A CB -0.740 18.265 19.000 0.008 0.000 0.818 80 A HN 0.560 nan 8.150 nan 0.000 0.445 81 W N 0.551 121.803 121.300 -0.081 0.000 2.453 81 W HA 0.094 4.752 4.660 -0.003 0.000 0.289 81 W C 2.194 178.662 176.519 -0.084 0.000 1.215 81 W CA 0.822 58.116 57.345 -0.086 0.000 1.297 81 W CB -0.795 28.603 29.460 -0.104 0.000 1.113 81 W HN 0.256 nan 8.180 nan 0.000 0.551 82 G N 0.076 108.891 108.800 0.024 0.000 2.534 82 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.217 82 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.217 82 G C 1.634 176.496 174.900 -0.063 0.000 1.128 82 G CA 0.878 45.913 45.100 -0.108 0.000 0.784 82 G HN 0.300 nan 8.290 nan 0.000 0.542 83 A N 0.919 123.735 122.820 -0.006 0.000 1.933 83 A HA -0.019 4.299 4.320 -0.003 0.000 0.218 83 A C 2.414 179.999 177.584 0.002 0.000 1.175 83 A CA 1.602 53.634 52.037 -0.008 0.000 0.628 83 A CB -0.325 18.678 19.000 0.005 0.000 0.814 83 A HN 0.387 nan 8.150 nan 0.000 0.444 84 M N -1.844 117.788 119.600 0.053 0.000 2.086 84 M HA -0.185 4.293 4.480 -0.003 0.000 0.261 84 M C 2.270 178.661 176.300 0.153 0.000 1.067 84 M CA 1.556 56.941 55.300 0.143 0.000 1.116 84 M CB -0.602 32.173 32.600 0.292 0.000 1.348 84 M HN 0.329 nan 8.290 nan 0.000 0.407 85 M N 0.523 120.096 119.600 -0.045 0.000 2.089 85 M HA -0.171 4.307 4.480 -0.003 0.000 0.257 85 M C 2.327 178.632 176.300 0.007 0.000 1.071 85 M CA 2.386 57.624 55.300 -0.103 0.000 1.096 85 M CB -1.667 30.801 32.600 -0.221 0.000 1.330 85 M HN 0.414 nan 8.290 nan 0.000 0.403 86 T N -1.824 112.716 114.554 -0.023 0.000 2.985 86 T HA -0.074 4.274 4.350 -0.003 0.000 0.266 86 T C 1.498 176.177 174.700 -0.036 0.000 1.076 86 T CA 1.134 63.217 62.100 -0.028 0.000 1.135 86 T CB -0.452 68.391 68.868 -0.043 0.000 0.890 86 T HN 0.519 nan 8.240 nan 0.000 0.480 87 E N 3.122 123.292 120.200 -0.050 0.000 2.077 87 E HA 0.013 4.361 4.350 -0.003 0.000 0.193 87 E C 2.309 178.854 176.600 -0.092 0.000 0.989 87 E CA 1.327 57.637 56.400 -0.149 0.000 0.800 87 E CB -1.007 28.534 29.700 -0.265 0.000 0.746 87 E HN 0.473 nan 8.360 nan 0.000 0.452 88 A N 1.073 123.917 122.820 0.040 0.000 1.908 88 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 88 A C 1.945 179.534 177.584 0.009 0.000 1.181 88 A CA 1.996 54.066 52.037 0.054 0.000 0.627 88 A CB -0.848 18.347 19.000 0.324 0.000 0.818 88 A HN 0.325 nan 8.150 nan 0.000 0.445 89 D N -0.425 119.989 120.400 0.022 0.000 2.097 89 D HA -0.101 4.537 4.640 -0.003 0.000 0.197 89 D C 1.993 178.292 176.300 -0.003 0.000 0.984 89 D CA 1.390 55.392 54.000 0.004 0.000 0.826 89 D CB -0.254 40.544 40.800 -0.003 0.000 0.973 89 D HN 0.495 nan 8.370 nan 0.000 0.460 90 K N 0.285 120.673 120.400 -0.019 0.000 2.057 90 K HA -0.057 4.261 4.320 -0.003 0.000 0.206 90 K C 2.182 178.798 176.600 0.027 0.000 1.050 90 K CA 0.513 56.793 56.287 -0.012 0.000 0.935 90 K CB -0.005 32.467 32.500 -0.048 0.000 0.715 90 K HN -0.019 nan 8.250 nan 0.000 0.439 91 V N 0.749 120.674 119.914 0.019 0.000 2.270 91 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 91 V C 2.339 178.542 176.094 0.182 0.000 1.043 91 V CA 2.030 64.412 62.300 0.136 0.000 1.014 91 V CB -0.464 31.432 31.823 0.122 0.000 0.645 91 V HN 0.370 nan 8.190 nan 0.000 0.447 92 S N -0.841 114.877 115.700 0.030 0.000 2.420 92 S HA -0.267 4.201 4.470 -0.003 0.000 0.237 92 S C 2.075 176.727 174.600 0.087 0.000 1.023 92 S CA 1.770 59.970 58.200 -0.000 0.000 0.991 92 S CB -0.326 62.838 63.200 -0.060 0.000 0.792 92 S HN 0.603 nan 8.310 nan 0.000 0.488 93 E N 1.063 121.313 120.200 0.082 0.000 2.046 93 E HA -0.026 4.322 4.350 -0.003 0.000 0.190 93 E C 2.068 178.732 176.600 0.106 0.000 0.982 93 E CA 0.988 57.433 56.400 0.075 0.000 0.800 93 E CB -0.462 29.266 29.700 0.046 0.000 0.756 93 E HN 0.578 nan 8.360 nan 0.000 0.449 94 L N -0.065 121.249 121.223 0.152 0.000 2.083 94 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 94 L C 2.441 179.375 176.870 0.106 0.000 1.083 94 L CA 1.231 56.152 54.840 0.134 0.000 0.752 94 L CB -0.415 41.756 42.059 0.187 0.000 0.899 94 L HN 0.191 nan 8.230 nan 0.000 0.433 95 H N -0.980 118.156 119.070 0.110 0.000 2.389 95 H HA -0.110 4.444 4.556 -0.003 0.000 0.299 95 H C 2.360 177.731 175.328 0.071 0.000 1.081 95 H CA 0.938 57.053 56.048 0.112 0.000 1.345 95 H CB 0.048 29.917 29.762 0.179 0.000 1.393 95 H HN 0.219 nan 8.280 nan 0.000 0.520 96 Q N 0.599 120.502 119.800 0.172 0.000 2.124 96 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 96 Q C 1.891 177.923 176.000 0.052 0.000 0.977 96 Q CA 1.212 57.072 55.803 0.095 0.000 0.850 96 Q CB 0.024 28.804 28.738 0.070 0.000 0.901 96 Q HN 0.685 nan 8.270 nan 0.000 0.429 97 E N -0.111 120.111 120.200 0.037 0.000 2.047 97 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 97 E C 2.206 178.786 176.600 -0.034 0.000 0.987 97 E CA 1.063 57.458 56.400 -0.008 0.000 0.799 97 E CB -0.004 29.684 29.700 -0.019 0.000 0.752 97 E HN 0.058 nan 8.360 nan 0.000 0.449 98 V N 2.230 122.126 119.914 -0.029 0.000 2.278 98 V HA -0.343 3.776 4.120 -0.003 0.000 0.251 98 V C 2.477 178.573 176.094 0.003 0.000 1.062 98 V CA 2.125 64.402 62.300 -0.038 0.000 1.038 98 V CB -0.557 31.227 31.823 -0.065 0.000 0.646 98 V HN 0.274 nan 8.190 nan 0.000 0.447 99 K N 0.167 120.586 120.400 0.032 0.000 1.991 99 K HA -0.240 4.078 4.320 -0.003 0.000 0.212 99 K C 2.011 178.629 176.600 0.030 0.000 1.049 99 K CA 2.073 58.386 56.287 0.044 0.000 0.932 99 K CB -0.407 32.130 32.500 0.061 0.000 0.717 99 K HN 0.440 nan 8.250 nan 0.000 0.441 100 N N 0.694 119.405 118.700 0.018 0.000 2.272 100 N HA -0.129 4.610 4.740 -0.003 0.000 0.185 100 N C 1.830 177.336 175.510 -0.007 0.000 1.014 100 N CA 0.985 54.040 53.050 0.008 0.000 0.870 100 N CB -0.170 38.318 38.487 0.001 0.000 0.975 100 N HN 0.210 nan 8.380 nan 0.000 0.433 101 S N 0.461 116.136 115.700 -0.040 0.000 2.362 101 S HA 0.053 4.521 4.470 -0.003 0.000 0.221 101 S C 1.820 176.470 174.600 0.084 0.000 1.032 101 S CA 0.129 58.276 58.200 -0.089 0.000 0.973 101 S CB -0.102 62.884 63.200 -0.357 0.000 0.849 101 S HN 0.091 nan 8.310 nan 0.000 0.465 102 L N 1.030 122.311 121.223 0.098 0.000 2.131 102 L HA 0.057 4.396 4.340 -0.003 0.000 0.210 102 L C 1.678 178.597 176.870 0.082 0.000 1.092 102 L CA 1.539 56.452 54.840 0.121 0.000 0.759 102 L CB -0.379 41.724 42.059 0.074 0.000 0.903 102 L HN 0.312 nan 8.230 nan 0.000 0.435 103 L N -1.910 119.351 121.223 0.063 0.000 2.347 103 L HA 0.082 4.420 4.340 -0.003 0.000 0.196 103 L C 2.091 178.993 176.870 0.054 0.000 1.072 103 L CA 0.475 55.346 54.840 0.052 0.000 0.817 103 L CB -0.656 41.429 42.059 0.043 0.000 1.029 103 L HN 0.106 nan 8.230 nan 0.000 0.478 104 N N -0.019 118.710 118.700 0.049 0.000 2.244 104 N HA -0.137 4.601 4.740 -0.003 0.000 0.183 104 N C 1.437 176.981 175.510 0.058 0.000 1.016 104 N CA 1.265 54.342 53.050 0.045 0.000 0.866 104 N CB 0.172 38.678 38.487 0.031 0.000 0.980 104 N HN 0.496 nan 8.380 nan 0.000 0.430 105 E N 0.092 120.338 120.200 0.077 0.000 2.134 105 E HA 0.021 4.369 4.350 -0.003 0.000 0.194 105 E C 1.036 177.693 176.600 0.095 0.000 0.937 105 E CA 0.113 56.574 56.400 0.101 0.000 0.874 105 E CB 0.241 30.033 29.700 0.153 0.000 0.853 105 E HN 0.108 nan 8.360 nan 0.000 0.471 106 D N 1.387 121.847 120.400 0.100 0.000 2.075 106 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 106 D C 2.139 178.459 176.300 0.034 0.000 0.985 106 D CA 0.828 54.843 54.000 0.023 0.000 0.834 106 D CB -0.296 40.500 40.800 -0.006 0.000 0.987 106 D HN 0.028 nan 8.370 nan 0.000 0.452 107 L N 1.235 122.487 121.223 0.049 0.000 2.042 107 L HA -0.140 4.199 4.340 -0.003 0.000 0.210 107 L C 1.782 178.700 176.870 0.081 0.000 1.076 107 L CA 1.514 56.388 54.840 0.057 0.000 0.749 107 L CB -0.090 41.998 42.059 0.049 0.000 0.893 107 L HN -0.101 nan 8.230 nan 0.000 0.432 108 E N -0.028 120.220 120.200 0.080 0.000 2.516 108 E HA -0.187 4.162 4.350 -0.003 0.000 0.199 108 E C 1.529 178.201 176.600 0.120 0.000 1.069 108 E CA 0.391 56.844 56.400 0.089 0.000 0.876 108 E CB 0.171 29.915 29.700 0.073 0.000 0.843 108 E HN 0.569 nan 8.360 nan 0.000 0.530 109 K N 0.298 120.787 120.400 0.148 0.000 2.121 109 K HA -0.013 4.305 4.320 -0.003 0.000 0.203 109 K C 2.046 178.874 176.600 0.380 0.000 1.041 109 K CA 0.375 56.805 56.287 0.238 0.000 0.969 109 K CB 0.304 32.913 32.500 0.182 0.000 0.799 109 K HN -0.113 nan 8.250 nan 0.000 0.456 110 V N 2.349 122.476 119.914 0.355 0.000 2.233 110 V HA -0.292 3.827 4.120 -0.003 0.000 0.247 110 V C 2.395 178.619 176.094 0.217 0.000 1.050 110 V CA 2.011 64.526 62.300 0.359 0.000 1.010 110 V CB -0.510 31.445 31.823 0.221 0.000 0.637 110 V HN 0.402 nan 8.190 nan 0.000 0.444 111 K N -0.124 120.364 120.400 0.145 0.000 2.089 111 K HA -0.299 4.019 4.320 -0.003 0.000 0.210 111 K C 2.121 178.782 176.600 0.100 0.000 1.048 111 K CA 2.130 58.477 56.287 0.099 0.000 0.926 111 K CB -0.242 32.307 32.500 0.082 0.000 0.714 111 K HN 0.408 nan 8.250 nan 0.000 0.448 112 N N -0.378 118.396 118.700 0.123 0.000 2.250 112 N HA -0.135 4.604 4.740 -0.003 0.000 0.181 112 N C 1.391 176.940 175.510 0.066 0.000 1.017 112 N CA 0.917 54.025 53.050 0.096 0.000 0.866 112 N CB -0.203 38.350 38.487 0.111 0.000 0.985 112 N HN 0.353 nan 8.380 nan 0.000 0.429 113 W N 2.044 123.259 121.300 -0.141 0.000 2.381 113 W HA -0.054 4.604 4.660 -0.003 0.000 0.301 113 W C 2.457 178.813 176.519 -0.271 0.000 1.205 113 W CA 1.232 58.363 57.345 -0.356 0.000 1.285 113 W CB -0.276 28.593 29.460 -0.985 0.000 1.133 113 W HN 0.129 nan 8.180 nan 0.000 0.521 114 Q N 0.791 120.631 119.800 0.067 0.000 2.061 114 Q HA -0.311 4.027 4.340 -0.003 0.000 0.204 114 Q C 2.369 178.370 176.000 0.001 0.000 0.984 114 Q CA 2.263 58.097 55.803 0.051 0.000 0.846 114 Q CB -0.417 28.328 28.738 0.011 0.000 0.902 114 Q HN 0.286 nan 8.270 nan 0.000 0.421 115 K N -0.171 120.228 120.400 -0.002 0.000 2.097 115 K HA -0.202 4.116 4.320 -0.003 0.000 0.206 115 K C 1.629 178.179 176.600 -0.084 0.000 1.049 115 K CA 1.704 58.004 56.287 0.022 0.000 0.933 115 K CB -0.010 32.514 32.500 0.040 0.000 0.717 115 K HN 0.212 nan 8.250 nan 0.000 0.442 116 D N -0.467 119.801 120.400 -0.220 0.000 2.183 116 D HA 0.023 4.661 4.640 -0.003 0.000 0.205 116 D C 1.653 177.649 176.300 -0.507 0.000 0.962 116 D CA 0.963 54.801 54.000 -0.270 0.000 0.849 116 D CB 0.196 40.846 40.800 -0.249 0.000 0.978 116 D HN 0.294 nan 8.370 nan 0.000 0.488 117 A N -0.225 122.080 122.820 -0.859 0.000 1.854 117 A HA -0.066 4.252 4.320 -0.003 0.000 0.214 117 A C 0.598 177.653 177.584 -0.882 0.000 1.192 117 A CA 0.825 52.207 52.037 -1.092 0.000 0.611 117 A CB -0.660 17.104 19.000 -2.060 0.000 0.832 117 A HN 0.190 nan 8.150 nan 0.000 0.442 118 Y N -0.752 119.246 120.300 -0.503 0.000 2.307 118 Y HA 0.510 5.059 4.550 -0.003 0.000 0.324 118 Y C 0.022 175.700 175.900 -0.370 0.000 1.238 118 Y CA -0.117 57.826 58.100 -0.263 0.000 1.280 118 Y CB 0.738 39.174 38.460 -0.040 0.000 1.248 118 Y HN 0.354 nan 8.280 nan 0.000 0.508 119 H N 0.509 119.819 119.070 0.399 0.000 2.744 119 H HA 0.319 4.874 4.556 -0.003 0.000 0.339 119 H C -0.779 174.657 175.328 0.180 0.000 1.004 119 H CA -1.275 54.909 56.048 0.226 0.000 1.257 119 H CB 1.135 30.958 29.762 0.102 0.000 1.552 119 H HN 0.274 nan 8.280 nan 0.000 0.522 120 K N 2.198 122.676 120.400 0.130 0.000 2.326 120 K HA 0.097 4.415 4.320 -0.003 0.000 0.275 120 K C -0.187 176.341 176.600 -0.121 0.000 1.018 120 K CA -0.027 56.148 56.287 -0.186 0.000 0.962 120 K CB 1.208 33.599 32.500 -0.182 0.000 0.953 120 K HN 0.692 nan 8.250 nan 0.000 0.475 121 Q N 2.800 122.473 119.800 -0.212 0.000 2.401 121 Q HA 0.107 4.445 4.340 -0.003 0.000 0.260 121 Q C 1.078 176.996 176.000 -0.137 0.000 1.034 121 Q CA -0.300 55.430 55.803 -0.122 0.000 0.737 121 Q CB 0.606 29.292 28.738 -0.087 0.000 1.227 121 Q HN 0.585 nan 8.270 nan 0.000 0.488 122 I N 1.297 121.807 120.570 -0.099 0.000 2.229 122 I HA -0.213 3.956 4.170 -0.003 0.000 0.250 122 I C 0.822 176.892 176.117 -0.077 0.000 1.096 122 I CA 1.605 62.853 61.300 -0.087 0.000 1.358 122 I CB -0.253 37.713 38.000 -0.056 0.000 1.047 122 I HN 0.508 nan 8.210 nan 0.000 0.422 123 M N 2.007 121.569 119.600 -0.063 0.000 2.289 123 M HA 0.512 4.990 4.480 -0.003 0.000 0.354 123 M C 0.004 176.271 176.300 -0.055 0.000 1.210 123 M CA 0.422 55.692 55.300 -0.050 0.000 1.174 123 M CB -0.727 31.853 32.600 -0.033 0.000 1.297 123 M HN 0.645 nan 8.290 nan 0.000 0.423 124 G N 2.086 110.845 108.800 -0.069 0.000 2.354 124 G HA2 0.088 4.047 3.960 -0.003 0.000 0.582 124 G HA3 0.088 4.047 3.960 -0.003 0.000 0.582 124 G C -0.100 174.726 174.900 -0.123 0.000 1.316 124 G CA -0.500 44.560 45.100 -0.066 0.000 0.995 124 G HN 0.723 nan 8.290 nan 0.000 0.573 125 G N -0.894 107.853 108.800 -0.088 0.000 2.629 125 G HA2 0.472 4.430 3.960 -0.003 0.000 0.213 125 G HA3 0.472 4.430 3.960 -0.003 0.000 0.213 125 G C 0.021 174.712 174.900 -0.348 0.000 1.425 125 G CA 0.713 45.738 45.100 -0.125 0.000 0.929 125 G HN 0.736 nan 8.290 nan 0.000 0.527 126 F N -0.597 119.325 119.950 -0.047 0.000 2.551 126 F HA 0.471 4.996 4.527 -0.003 0.000 0.316 126 F C 1.139 176.944 175.800 0.008 0.000 1.089 126 F CA -0.837 57.151 58.000 -0.020 0.000 0.915 126 F CB 2.527 41.514 39.000 -0.022 0.000 1.186 126 F HN 0.057 nan 8.300 nan 0.000 0.456 127 K N 0.645 121.161 120.400 0.194 0.000 2.152 127 K HA -0.183 4.135 4.320 -0.003 0.000 0.206 127 K C 1.090 177.742 176.600 0.086 0.000 1.048 127 K CA 1.692 58.051 56.287 0.120 0.000 0.933 127 K CB 0.053 32.627 32.500 0.124 0.000 0.721 127 K HN 0.595 nan 8.250 nan 0.000 0.447 128 E N -0.362 119.895 120.200 0.096 0.000 2.216 128 E HA -0.060 4.288 4.350 -0.003 0.000 0.192 128 E C 1.776 178.312 176.600 -0.107 0.000 0.988 128 E CA 0.980 57.309 56.400 -0.117 0.000 0.834 128 E CB 0.027 29.511 29.700 -0.360 0.000 0.772 128 E HN 0.128 nan 8.360 nan 0.000 0.479 129 T N -0.009 114.571 114.554 0.043 0.000 2.894 129 T HA -0.040 4.308 4.350 -0.003 0.000 0.258 129 T C 1.755 176.507 174.700 0.087 0.000 1.043 129 T CA 0.994 63.136 62.100 0.070 0.000 1.141 129 T CB 0.012 68.956 68.868 0.126 0.000 0.873 129 T HN 0.030 nan 8.240 nan 0.000 0.449 130 K N 1.008 121.459 120.400 0.084 0.000 2.001 130 K HA -0.104 4.215 4.320 -0.003 0.000 0.208 130 K C 2.328 178.964 176.600 0.060 0.000 1.048 130 K CA 1.496 57.828 56.287 0.075 0.000 0.932 130 K CB -0.079 32.455 32.500 0.056 0.000 0.715 130 K HN 0.338 nan 8.250 nan 0.000 0.437 131 E N -0.022 120.194 120.200 0.027 0.000 2.038 131 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 131 E C 1.810 178.396 176.600 -0.024 0.000 1.000 131 E CA 1.303 57.700 56.400 -0.004 0.000 0.803 131 E CB -0.193 29.491 29.700 -0.026 0.000 0.750 131 E HN 0.415 nan 8.360 nan 0.000 0.448 132 A N 1.370 124.169 122.820 -0.036 0.000 1.908 132 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 132 A C 2.156 179.778 177.584 0.063 0.000 1.181 132 A CA 1.669 53.664 52.037 -0.070 0.000 0.627 132 A CB -0.651 18.331 19.000 -0.030 0.000 0.818 132 A HN 0.344 nan 8.150 nan 0.000 0.445 133 E N 0.139 120.472 120.200 0.221 0.000 2.058 133 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 133 E C 1.491 178.257 176.600 0.276 0.000 0.997 133 E CA 1.634 58.272 56.400 0.396 0.000 0.801 133 E CB -0.284 29.592 29.700 0.293 0.000 0.746 133 E HN 0.557 nan 8.360 nan 0.000 0.450 134 D N -0.566 119.912 120.400 0.131 0.000 2.104 134 D HA -0.130 4.508 4.640 -0.003 0.000 0.194 134 D C 1.854 178.161 176.300 0.011 0.000 0.994 134 D CA 1.417 55.461 54.000 0.072 0.000 0.830 134 D CB -0.782 40.041 40.800 0.039 0.000 0.959 134 D HN 0.335 nan 8.370 nan 0.000 0.452 135 G N -0.077 108.686 108.800 -0.061 0.000 2.446 135 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.217 135 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.217 135 G C 1.625 176.426 174.900 -0.166 0.000 1.168 135 G CA 0.393 45.406 45.100 -0.144 0.000 0.771 135 G HN 0.246 nan 8.290 nan 0.000 0.551 136 F N 0.365 120.215 119.950 -0.167 0.000 2.095 136 F HA -0.032 4.493 4.527 -0.002 0.000 0.298 136 F C 2.927 178.420 175.800 -0.511 0.000 1.104 136 F CA 1.495 59.239 58.000 -0.427 0.000 1.232 136 F CB -0.123 38.364 39.000 -0.855 0.000 0.987 136 F HN -0.009 nan 8.300 nan 0.000 0.475 137 R N 0.766 121.142 120.500 -0.207 0.000 2.081 137 R HA -0.191 4.148 4.340 -0.003 0.000 0.235 137 R C 2.408 178.717 176.300 0.016 0.000 1.131 137 R CA 1.362 57.428 56.100 -0.057 0.000 0.960 137 R CB -0.230 30.145 30.300 0.126 0.000 0.856 137 R HN 0.083 nan 8.270 nan 0.000 0.436 138 K N 0.242 120.651 120.400 0.016 0.000 2.097 138 K HA -0.059 4.259 4.320 -0.003 0.000 0.205 138 K C 1.709 178.345 176.600 0.059 0.000 1.050 138 K CA 1.390 57.698 56.287 0.035 0.000 0.938 138 K CB -0.077 32.435 32.500 0.019 0.000 0.718 138 K HN 0.219 nan 8.250 nan 0.000 0.442 139 A N 0.760 123.615 122.820 0.059 0.000 2.067 139 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 139 A C 1.834 179.557 177.584 0.232 0.000 1.158 139 A CA 1.154 53.266 52.037 0.125 0.000 0.661 139 A CB -0.254 18.811 19.000 0.108 0.000 0.801 139 A HN 0.499 nan 8.150 nan 0.000 0.452 140 Q N -1.101 118.810 119.800 0.185 0.000 2.246 140 Q HA 0.126 4.465 4.340 -0.003 0.000 0.202 140 Q C 1.475 177.556 176.000 0.135 0.000 0.883 140 Q CA 0.159 56.089 55.803 0.211 0.000 0.952 140 Q CB 0.092 28.937 28.738 0.179 0.000 1.078 140 Q HN 0.545 nan 8.270 nan 0.000 0.493 141 K N 0.623 121.091 120.400 0.114 0.000 2.025 141 K HA -0.054 4.264 4.320 -0.003 0.000 0.207 141 K C -1.060 175.584 176.600 0.074 0.000 1.049 141 K CA 1.357 57.693 56.287 0.083 0.000 0.933 141 K CB -0.347 32.194 32.500 0.067 0.000 0.714 141 K HN 0.210 nan 8.250 nan 0.000 0.438 142 P HA -0.160 nan 4.420 nan 0.000 0.216 142 P C 0.917 178.251 177.300 0.058 0.000 1.153 142 P CA 0.924 64.071 63.100 0.080 0.000 0.844 142 P CB -0.197 31.575 31.700 0.121 0.000 0.787 143 W N 0.976 122.183 121.300 -0.155 0.000 2.358 143 W HA -0.165 4.493 4.660 -0.003 0.000 0.303 143 W C 2.127 178.517 176.519 -0.215 0.000 1.208 143 W CA 1.691 58.853 57.345 -0.306 0.000 1.274 143 W CB -0.572 28.385 29.460 -0.838 0.000 1.138 143 W HN -0.082 nan 8.180 nan 0.000 0.515 144 A N 0.781 123.615 122.820 0.023 0.000 1.873 144 A HA -0.320 3.998 4.320 -0.003 0.000 0.218 144 A C 1.998 179.540 177.584 -0.069 0.000 1.193 144 A CA 2.569 54.605 52.037 -0.002 0.000 0.629 144 A CB -1.142 17.886 19.000 0.047 0.000 0.826 144 A HN 0.351 nan 8.150 nan 0.000 0.447 145 K N -0.721 119.643 120.400 -0.061 0.000 2.025 145 K HA -0.158 4.160 4.320 -0.003 0.000 0.207 145 K C 2.016 178.538 176.600 -0.130 0.000 1.049 145 K CA 1.749 57.993 56.287 -0.070 0.000 0.933 145 K CB -0.138 32.337 32.500 -0.041 0.000 0.714 145 K HN 0.264 nan 8.250 nan 0.000 0.438 146 K N -0.091 120.189 120.400 -0.200 0.000 2.211 146 K HA 0.002 4.320 4.320 -0.003 0.000 0.203 146 K C 1.928 178.315 176.600 -0.355 0.000 1.050 146 K CA 1.060 57.181 56.287 -0.276 0.000 0.945 146 K CB 0.077 32.371 32.500 -0.345 0.000 0.732 146 K HN 0.154 nan 8.250 nan 0.000 0.451 147 M N 0.017 119.360 119.600 -0.429 0.000 2.394 147 M HA -0.058 4.420 4.480 -0.003 0.000 0.264 147 M C 1.770 177.968 176.300 -0.169 0.000 1.073 147 M CA 1.296 56.381 55.300 -0.359 0.000 1.111 147 M CB -0.309 32.077 32.600 -0.357 0.000 1.401 147 M HN -0.097 nan 8.290 nan 0.000 0.448 148 K N 0.693 121.016 120.400 -0.129 0.000 2.076 148 K HA -0.062 4.256 4.320 -0.003 0.000 0.204 148 K C 1.755 178.321 176.600 -0.056 0.000 1.051 148 K CA 1.209 57.455 56.287 -0.067 0.000 0.949 148 K CB 0.053 32.523 32.500 -0.048 0.000 0.726 148 K HN 0.310 nan 8.250 nan 0.000 0.443 149 E N 0.286 120.439 120.200 -0.078 0.000 2.077 149 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 149 E C 1.788 178.362 176.600 -0.042 0.000 0.989 149 E CA 0.858 57.224 56.400 -0.058 0.000 0.800 149 E CB -0.146 29.508 29.700 -0.076 0.000 0.746 149 E HN 0.154 nan 8.360 nan 0.000 0.452 150 L N 1.263 122.438 121.223 -0.079 0.000 2.042 150 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 150 L C 2.027 178.931 176.870 0.057 0.000 1.076 150 L CA 1.872 56.688 54.840 -0.041 0.000 0.749 150 L CB -0.348 41.635 42.059 -0.125 0.000 0.893 150 L HN 0.091 nan 8.230 nan 0.000 0.432 151 E N -0.262 119.952 120.200 0.023 0.000 2.107 151 E HA -0.063 4.285 4.350 -0.003 0.000 0.191 151 E C 2.165 178.796 176.600 0.052 0.000 0.982 151 E CA 1.311 57.742 56.400 0.051 0.000 0.809 151 E CB -0.127 29.588 29.700 0.025 0.000 0.756 151 E HN 0.516 nan 8.360 nan 0.000 0.459 152 A N 0.714 123.553 122.820 0.031 0.000 1.877 152 A HA -0.113 4.206 4.320 -0.003 0.000 0.216 152 A C 2.377 179.989 177.584 0.046 0.000 1.186 152 A CA 2.020 54.074 52.037 0.028 0.000 0.620 152 A CB -0.919 18.088 19.000 0.013 0.000 0.822 152 A HN 0.307 nan 8.150 nan 0.000 0.443 153 A N -0.527 122.337 122.820 0.074 0.000 1.972 153 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 153 A C 2.117 179.780 177.584 0.131 0.000 1.169 153 A CA 1.945 54.059 52.037 0.128 0.000 0.635 153 A CB -0.410 18.692 19.000 0.170 0.000 0.810 153 A HN 0.566 nan 8.150 nan 0.000 0.446 154 K N -0.179 120.296 120.400 0.125 0.000 2.001 154 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 154 K C 2.077 178.618 176.600 -0.098 0.000 1.048 154 K CA 1.709 57.945 56.287 -0.086 0.000 0.932 154 K CB -0.177 32.397 32.500 0.124 0.000 0.715 154 K HN 0.414 nan 8.250 nan 0.000 0.437 155 K N 0.114 120.528 120.400 0.024 0.000 2.002 155 K HA -0.110 4.208 4.320 -0.003 0.000 0.209 155 K C 2.125 178.721 176.600 -0.008 0.000 1.048 155 K CA 1.309 57.614 56.287 0.030 0.000 0.930 155 K CB -0.253 32.264 32.500 0.027 0.000 0.714 155 K HN 0.216 nan 8.250 nan 0.000 0.438 156 A N 0.724 123.546 122.820 0.003 0.000 1.915 156 A HA -0.273 4.045 4.320 -0.003 0.000 0.220 156 A C 2.118 179.710 177.584 0.012 0.000 1.198 156 A CA 2.021 54.066 52.037 0.013 0.000 0.647 156 A CB -0.959 18.061 19.000 0.033 0.000 0.825 156 A HN 0.597 nan 8.150 nan 0.000 0.456 157 Y N -1.073 119.127 120.300 -0.168 0.000 2.314 157 Y HA -0.089 4.460 4.550 -0.001 0.000 0.294 157 Y C 2.311 178.087 175.900 -0.206 0.000 1.119 157 Y CA 1.859 59.822 58.100 -0.228 0.000 1.179 157 Y CB -0.292 37.936 38.460 -0.387 0.000 1.025 157 Y HN 0.496 nan 8.280 nan 0.000 0.541 158 H N 0.171 118.942 119.070 -0.498 0.000 2.389 158 H HA -0.133 4.422 4.556 -0.002 0.000 0.299 158 H C 2.197 177.333 175.328 -0.320 0.000 1.081 158 H CA 1.716 57.449 56.048 -0.524 0.000 1.345 158 H CB 0.072 29.641 29.762 -0.322 0.000 1.393 158 H HN 0.523 nan 8.280 nan 0.000 0.520 159 L N -0.895 120.280 121.223 -0.080 0.000 2.127 159 L HA 0.174 4.512 4.340 -0.003 0.000 0.203 159 L C 2.420 179.250 176.870 -0.068 0.000 1.080 159 L CA 1.209 56.012 54.840 -0.062 0.000 0.768 159 L CB -0.299 41.740 42.059 -0.034 0.000 0.924 159 L HN 0.136 nan 8.230 nan 0.000 0.444 160 A N -0.529 122.251 122.820 -0.065 0.000 2.015 160 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 160 A C 2.419 179.970 177.584 -0.056 0.000 1.163 160 A CA 1.426 53.440 52.037 -0.039 0.000 0.646 160 A CB -1.334 17.665 19.000 -0.002 0.000 0.806 160 A HN 0.736 nan 8.150 nan 0.000 0.448 161 C N -0.503 118.718 119.300 -0.132 0.000 2.500 161 C HA 0.012 4.471 4.460 -0.003 0.000 0.279 161 C C 2.614 177.544 174.990 -0.101 0.000 1.288 161 C CA 1.410 60.340 59.018 -0.146 0.000 1.710 161 C CB -0.974 26.541 27.740 -0.374 0.000 2.052 161 C HN 0.682 nan 8.230 nan 0.000 0.488 162 K N 0.527 120.862 120.400 -0.108 0.000 2.107 162 K HA -0.232 4.087 4.320 -0.003 0.000 0.211 162 K C 1.987 178.557 176.600 -0.049 0.000 1.049 162 K CA 2.070 58.312 56.287 -0.075 0.000 0.927 162 K CB -0.290 32.166 32.500 -0.073 0.000 0.714 162 K HN 0.548 nan 8.250 nan 0.000 0.452 163 E N 0.722 120.897 120.200 -0.043 0.000 2.021 163 E HA -0.269 4.079 4.350 -0.003 0.000 0.200 163 E C 1.959 178.547 176.600 -0.021 0.000 1.015 163 E CA 1.405 57.788 56.400 -0.027 0.000 0.824 163 E CB -0.386 29.301 29.700 -0.022 0.000 0.762 163 E HN 0.474 nan 8.360 nan 0.000 0.454 164 E N 0.578 120.767 120.200 -0.017 0.000 2.114 164 E HA -0.271 4.078 4.350 -0.003 0.000 0.199 164 E C 2.237 178.832 176.600 -0.009 0.000 1.008 164 E CA 1.167 57.562 56.400 -0.008 0.000 0.810 164 E CB 0.027 29.727 29.700 -0.000 0.000 0.739 164 E HN -0.005 nan 8.360 nan 0.000 0.456 165 R N 0.174 120.665 120.500 -0.015 0.000 2.062 165 R HA -0.066 4.273 4.340 -0.003 0.000 0.231 165 R C 2.376 178.668 176.300 -0.013 0.000 1.136 165 R CA 0.876 56.968 56.100 -0.013 0.000 0.948 165 R CB -0.406 29.882 30.300 -0.019 0.000 0.845 165 R HN 0.284 nan 8.270 nan 0.000 0.430 166 L N -0.060 121.152 121.223 -0.018 0.000 2.418 166 L HA 0.086 4.424 4.340 -0.003 0.000 0.218 166 L C 1.957 178.819 176.870 -0.013 0.000 1.125 166 L CA 1.045 55.876 54.840 -0.016 0.000 0.835 166 L CB -0.844 41.203 42.059 -0.020 0.000 0.953 166 L HN 0.129 nan 8.230 nan 0.000 0.454 167 A N -1.224 121.589 122.820 -0.012 0.000 2.308 167 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 167 A C 2.049 179.629 177.584 -0.006 0.000 1.216 167 A CA 0.091 52.123 52.037 -0.009 0.000 0.864 167 A CB -0.105 18.890 19.000 -0.009 0.000 0.902 167 A HN 0.330 nan 8.150 nan 0.000 0.499 168 M N -0.755 118.842 119.600 -0.005 0.000 2.502 168 M HA 0.033 4.512 4.480 -0.003 0.000 0.243 168 M C 1.188 177.486 176.300 -0.003 0.000 1.130 168 M CA 1.113 56.411 55.300 -0.003 0.000 1.055 168 M CB 0.047 32.646 32.600 -0.001 0.000 1.457 168 M HN 0.266 nan 8.290 nan 0.000 0.488 169 T N -0.203 114.348 114.554 -0.005 0.000 2.962 169 T HA -0.087 4.261 4.350 -0.003 0.000 0.270 169 T C 1.702 176.399 174.700 -0.005 0.000 1.088 169 T CA 1.078 63.175 62.100 -0.005 0.000 1.127 169 T CB -0.233 68.631 68.868 -0.007 0.000 0.883 169 T HN 0.476 nan 8.240 nan 0.000 0.493 170 R N 0.598 121.095 120.500 -0.005 0.000 2.254 170 R HA 0.130 4.468 4.340 -0.003 0.000 0.195 170 R C 2.355 178.653 176.300 -0.003 0.000 0.957 170 R CA 0.300 56.397 56.100 -0.004 0.000 1.024 170 R CB 0.129 30.426 30.300 -0.005 0.000 0.952 170 R HN 0.266 nan 8.270 nan 0.000 0.484 171 E N 1.232 121.431 120.200 -0.003 0.000 2.072 171 E HA -0.189 4.159 4.350 -0.003 0.000 0.190 171 E C 1.887 178.487 176.600 -0.001 0.000 0.982 171 E CA 1.472 57.871 56.400 -0.002 0.000 0.803 171 E CB -0.001 29.699 29.700 -0.001 0.000 0.755 171 E HN 0.440 nan 8.360 nan 0.000 0.453 172 M N -0.229 119.371 119.600 -0.001 0.000 2.267 172 M HA -0.089 4.390 4.480 -0.003 0.000 0.263 172 M C 1.541 177.840 176.300 -0.001 0.000 1.063 172 M CA 1.651 56.950 55.300 -0.001 0.000 1.090 172 M CB -0.585 32.014 32.600 -0.001 0.000 1.392 172 M HN -0.085 nan 8.290 nan 0.000 0.422 173 N N 0.442 119.141 118.700 -0.002 0.000 2.272 173 N HA -0.138 4.600 4.740 -0.003 0.000 0.185 173 N C 1.676 177.185 175.510 -0.002 0.000 1.014 173 N CA 1.343 54.392 53.050 -0.002 0.000 0.870 173 N CB -0.145 38.340 38.487 -0.003 0.000 0.975 173 N HN 0.533 nan 8.380 nan 0.000 0.433 174 S N 0.482 116.181 115.700 -0.001 0.000 2.528 174 S HA -0.053 4.415 4.470 -0.003 0.000 0.244 174 S C 1.325 175.924 174.600 -0.001 0.000 0.982 174 S CA 1.219 59.418 58.200 -0.001 0.000 0.953 174 S CB 0.108 63.308 63.200 -0.001 0.000 0.754 174 S HN 0.200 nan 8.310 nan 0.000 0.529 175 K N -0.460 119.940 120.400 -0.001 0.000 2.380 175 K HA 0.283 4.602 4.320 -0.003 0.000 0.198 175 K C 1.859 178.458 176.600 -0.001 0.000 1.070 175 K CA 0.401 56.688 56.287 -0.001 0.000 1.040 175 K CB -0.013 32.487 32.500 -0.000 0.000 0.903 175 K HN 0.141 nan 8.250 nan 0.000 0.549 176 T N 1.024 115.577 114.554 -0.001 0.000 2.643 176 T HA -0.054 4.294 4.350 -0.003 0.000 0.256 176 T C 1.383 176.082 174.700 -0.001 0.000 1.061 176 T CA 1.341 63.441 62.100 -0.001 0.000 1.163 176 T CB -0.059 68.808 68.868 -0.002 0.000 0.865 176 T HN 0.208 nan 8.240 nan 0.000 0.407 177 E N 0.265 120.464 120.200 -0.001 0.000 2.011 177 E HA 0.044 4.392 4.350 -0.003 0.000 0.191 177 E C 2.002 178.602 176.600 -0.001 0.000 0.980 177 E CA 0.775 57.175 56.400 -0.001 0.000 0.814 177 E CB 0.179 29.878 29.700 -0.001 0.000 0.775 177 E HN 0.391 nan 8.360 nan 0.000 0.454 178 Q N -1.544 118.256 119.800 -0.001 0.000 1.534 178 Q HA 0.072 4.411 4.340 -0.003 0.000 0.144 178 Q C -0.820 175.180 176.000 -0.001 0.000 0.430 178 Q CA 0.430 56.233 55.803 -0.001 0.000 0.749 178 Q CB 0.661 29.398 28.738 -0.001 0.000 0.769 178 Q HN 0.082 nan 8.270 nan 0.000 0.165 179 S N 0.049 115.748 115.700 -0.001 0.000 3.628 179 S HA -0.152 4.316 4.470 -0.003 0.000 0.373 179 S C 0.715 175.315 174.600 -0.001 0.000 0.968 179 S CA 0.449 58.648 58.200 -0.001 0.000 1.215 179 S CB -1.719 61.480 63.200 -0.001 0.000 0.912 179 S HN 0.396 nan 8.310 nan 0.000 0.495 180 V N 0.381 120.294 119.914 -0.001 0.000 2.216 180 V HA -0.141 3.977 4.120 -0.003 0.000 0.242 180 V C 1.789 177.883 176.094 -0.000 0.000 1.042 180 V CA 2.067 64.367 62.300 -0.000 0.000 0.991 180 V CB -0.684 31.139 31.823 -0.000 0.000 0.633 180 V HN 0.716 nan 8.190 nan 0.000 0.449 181 T N 1.658 116.212 114.554 -0.000 0.000 2.900 181 T HA 0.110 4.458 4.350 -0.003 0.000 0.307 181 T C -1.574 173.126 174.700 -0.000 0.000 1.065 181 T CA -0.424 61.676 62.100 -0.000 0.000 1.105 181 T CB 0.812 69.679 68.868 -0.000 0.000 0.979 181 T HN 0.311 nan 8.240 nan 0.000 0.544 182 P HA 0.011 nan 4.420 nan 0.000 0.239 182 P C 1.175 178.474 177.300 -0.000 0.000 1.184 182 P CA 0.290 63.389 63.100 -0.000 0.000 0.760 182 P CB 0.186 31.886 31.700 -0.000 0.000 0.884 183 E N 0.977 121.177 120.200 -0.000 0.000 2.097 183 E HA -0.253 4.095 4.350 -0.003 0.000 0.196 183 E C 1.948 178.547 176.600 -0.001 0.000 1.000 183 E CA 1.623 58.023 56.400 -0.001 0.000 0.804 183 E CB -0.560 29.140 29.700 -0.001 0.000 0.740 183 E HN 0.237 nan 8.360 nan 0.000 0.454 184 Q N -0.942 118.858 119.800 -0.001 0.000 2.384 184 Q HA 0.080 4.418 4.340 -0.003 0.000 0.207 184 Q C 0.765 176.765 176.000 -0.001 0.000 0.904 184 Q CA 0.046 55.848 55.803 -0.001 0.000 0.933 184 Q CB 0.351 29.088 28.738 -0.001 0.000 1.077 184 Q HN 0.227 nan 8.270 nan 0.000 0.522 185 Q N 0.365 120.164 119.800 -0.001 0.000 2.341 185 Q HA 0.086 4.425 4.340 -0.003 0.000 0.325 185 Q C 0.375 176.375 176.000 -0.001 0.000 0.920 185 Q CA -0.289 55.514 55.803 -0.001 0.000 1.065 185 Q CB 0.452 29.189 28.738 -0.001 0.000 1.218 185 Q HN 0.103 nan 8.270 nan 0.000 0.434 186 K N 0.672 121.071 120.400 -0.001 0.000 1.965 186 K HA -0.126 4.192 4.320 -0.003 0.000 0.218 186 K C 0.547 177.147 176.600 -0.001 0.000 1.048 186 K CA 1.390 57.677 56.287 -0.001 0.000 0.960 186 K CB 0.115 32.615 32.500 -0.001 0.000 0.732 186 K HN 0.145 nan 8.250 nan 0.000 0.444 187 K N 0.682 121.081 120.400 -0.001 0.000 2.934 187 K HA 0.219 4.537 4.320 -0.003 0.000 0.210 187 K C 1.165 177.765 176.600 -0.001 0.000 1.122 187 K CA -0.133 56.153 56.287 -0.001 0.000 1.033 187 K CB 0.497 32.997 32.500 -0.001 0.000 0.779 187 K HN 0.002 nan 8.250 nan 0.000 0.459 188 L N 0.677 121.899 121.223 -0.001 0.000 2.072 188 L HA -0.131 4.207 4.340 -0.003 0.000 0.205 188 L C 1.842 178.711 176.870 -0.001 0.000 1.079 188 L CA 1.373 56.212 54.840 -0.002 0.000 0.752 188 L CB 0.218 42.276 42.059 -0.001 0.000 0.906 188 L HN 0.189 nan 8.230 nan 0.000 0.436 189 V N -5.331 114.582 119.914 -0.001 0.000 3.048 189 V HA 0.120 4.238 4.120 -0.003 0.000 0.241 189 V C 1.015 177.109 176.094 0.000 0.000 1.129 189 V CA 0.413 62.713 62.300 -0.000 0.000 1.128 189 V CB -0.227 31.596 31.823 0.000 0.000 0.849 189 V HN 0.206 nan 8.190 nan 0.000 0.475 190 D N 1.612 122.012 120.400 0.000 0.000 2.434 190 D HA 0.091 4.729 4.640 -0.003 0.000 0.232 190 D C 1.548 177.849 176.300 0.001 0.000 1.166 190 D CA 0.584 54.584 54.000 0.001 0.000 0.830 190 D CB 0.744 41.545 40.800 0.001 0.000 0.960 190 D HN 0.761 nan 8.370 nan 0.000 0.497 191 K N -0.173 120.227 120.400 0.000 0.000 2.137 191 K HA -0.078 4.240 4.320 -0.003 0.000 0.202 191 K C 1.715 178.316 176.600 0.001 0.000 1.052 191 K CA 0.657 56.944 56.287 0.000 0.000 0.961 191 K CB -0.747 31.753 32.500 -0.001 0.000 0.741 191 K HN 0.052 nan 8.250 nan 0.000 0.452 192 V N -1.054 118.861 119.914 0.001 0.000 3.444 192 V HA -0.038 4.080 4.120 -0.003 0.000 0.271 192 V C 0.520 176.616 176.094 0.005 0.000 1.188 192 V CA 1.187 63.489 62.300 0.003 0.000 1.168 192 V CB -0.679 31.145 31.823 0.002 0.000 0.810 192 V HN 0.063 nan 8.190 nan 0.000 0.500 193 D N 0.977 121.379 120.400 0.004 0.000 2.106 193 D HA -0.058 4.580 4.640 -0.003 0.000 0.203 193 D C 2.061 178.365 176.300 0.006 0.000 0.977 193 D CA 1.539 55.542 54.000 0.005 0.000 0.844 193 D CB -0.223 40.579 40.800 0.004 0.000 1.002 193 D HN 0.399 nan 8.370 nan 0.000 0.461 194 K N 0.514 120.917 120.400 0.005 0.000 2.116 194 K HA -0.050 4.268 4.320 -0.003 0.000 0.203 194 K C 2.151 178.756 176.600 0.008 0.000 1.052 194 K CA 0.397 56.688 56.287 0.006 0.000 0.952 194 K CB -0.423 32.080 32.500 0.005 0.000 0.729 194 K HN 0.210 nan 8.250 nan 0.000 0.446 195 C N 1.702 121.006 119.300 0.006 0.000 2.403 195 C HA -0.073 4.385 4.460 -0.003 0.000 0.277 195 C C 2.840 177.837 174.990 0.012 0.000 1.248 195 C CA 0.926 59.947 59.018 0.006 0.000 1.762 195 C CB -0.890 26.852 27.740 0.002 0.000 2.014 195 C HN 0.435 nan 8.230 nan 0.000 0.486 196 R N 0.208 120.716 120.500 0.013 0.000 2.073 196 R HA -0.084 4.255 4.340 -0.003 0.000 0.229 196 R C 2.266 178.581 176.300 0.025 0.000 1.120 196 R CA 1.940 58.052 56.100 0.020 0.000 0.967 196 R CB -0.869 29.441 30.300 0.017 0.000 0.862 196 R HN 0.623 nan 8.270 nan 0.000 0.436 197 Q N 0.874 120.685 119.800 0.019 0.000 2.224 197 Q HA -0.124 4.214 4.340 -0.003 0.000 0.203 197 Q C 1.213 177.227 176.000 0.022 0.000 0.970 197 Q CA 1.857 57.671 55.803 0.018 0.000 0.865 197 Q CB -0.299 28.446 28.738 0.012 0.000 0.922 197 Q HN 0.267 nan 8.270 nan 0.000 0.445 198 D N -1.676 118.737 120.400 0.022 0.000 2.144 198 D HA -0.102 4.536 4.640 -0.003 0.000 0.200 198 D C 1.552 177.877 176.300 0.043 0.000 0.978 198 D CA 1.123 55.138 54.000 0.025 0.000 0.833 198 D CB 0.279 41.089 40.800 0.016 0.000 0.961 198 D HN 0.172 nan 8.370 nan 0.000 0.470 199 V N 0.135 120.080 119.914 0.052 0.000 2.427 199 V HA -0.187 3.931 4.120 -0.003 0.000 0.248 199 V C 2.346 178.516 176.094 0.127 0.000 1.051 199 V CA 1.596 63.954 62.300 0.097 0.000 1.048 199 V CB -0.480 31.393 31.823 0.084 0.000 0.666 199 V HN 0.270 nan 8.190 nan 0.000 0.456 200 Q N -0.277 119.564 119.800 0.069 0.000 2.163 200 Q HA -0.107 4.232 4.340 -0.003 0.000 0.198 200 Q C 2.398 178.408 176.000 0.018 0.000 0.954 200 Q CA 0.796 56.623 55.803 0.040 0.000 0.851 200 Q CB 0.008 28.761 28.738 0.026 0.000 0.928 200 Q HN 0.415 nan 8.270 nan 0.000 0.459 201 K N -0.191 120.222 120.400 0.022 0.000 2.217 201 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 201 K C 1.836 178.446 176.600 0.017 0.000 1.051 201 K CA 1.392 57.686 56.287 0.012 0.000 0.952 201 K CB -0.027 32.480 32.500 0.012 0.000 0.736 201 K HN 0.137 nan 8.250 nan 0.000 0.453 202 T N 0.274 114.853 114.554 0.041 0.000 2.978 202 T HA -0.090 4.258 4.350 -0.003 0.000 0.262 202 T C 1.792 176.519 174.700 0.046 0.000 1.063 202 T CA 1.107 63.242 62.100 0.060 0.000 1.140 202 T CB 0.057 68.980 68.868 0.092 0.000 0.886 202 T HN 0.396 nan 8.240 nan 0.000 0.470 203 Q N 0.305 120.098 119.800 -0.012 0.000 2.226 203 Q HA -0.144 4.194 4.340 -0.003 0.000 0.204 203 Q C 2.101 178.015 176.000 -0.144 0.000 0.975 203 Q CA 1.715 57.344 55.803 -0.290 0.000 0.866 203 Q CB -0.145 28.354 28.738 -0.398 0.000 0.915 203 Q HN 0.677 nan 8.270 nan 0.000 0.440 204 E N 0.118 120.277 120.200 -0.069 0.000 2.072 204 E HA -0.221 4.128 4.350 -0.003 0.000 0.191 204 E C 1.798 178.374 176.600 -0.040 0.000 0.985 204 E CA 1.139 57.507 56.400 -0.054 0.000 0.801 204 E CB 0.108 29.787 29.700 -0.035 0.000 0.750 204 E HN 0.093 nan 8.360 nan 0.000 0.452 205 K N -0.283 120.111 120.400 -0.011 0.000 2.211 205 K HA -0.151 4.167 4.320 -0.003 0.000 0.203 205 K C 1.761 178.374 176.600 0.020 0.000 1.050 205 K CA 1.006 57.292 56.287 -0.001 0.000 0.945 205 K CB -0.414 32.094 32.500 0.014 0.000 0.732 205 K HN 0.287 nan 8.250 nan 0.000 0.451 206 Y N 0.996 121.227 120.300 -0.116 0.000 2.133 206 Y HA -0.194 4.355 4.550 -0.002 0.000 0.287 206 Y C 1.756 177.572 175.900 -0.140 0.000 1.134 206 Y CA 1.843 59.861 58.100 -0.136 0.000 1.133 206 Y CB 0.134 38.463 38.460 -0.218 0.000 0.987 206 Y HN 0.143 nan 8.280 nan 0.000 0.502 207 E N 0.179 120.250 120.200 -0.214 0.000 2.110 207 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 207 E C 2.110 178.589 176.600 -0.202 0.000 0.988 207 E CA 1.253 57.492 56.400 -0.268 0.000 0.804 207 E CB -0.092 29.510 29.700 -0.163 0.000 0.745 207 E HN 0.439 nan 8.360 nan 0.000 0.458 208 K N 0.545 120.863 120.400 -0.136 0.000 2.025 208 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 208 K C 2.111 178.641 176.600 -0.117 0.000 1.049 208 K CA 0.734 56.959 56.287 -0.103 0.000 0.933 208 K CB -0.085 32.374 32.500 -0.068 0.000 0.714 208 K HN -0.034 nan 8.250 nan 0.000 0.438 209 V N 1.217 121.054 119.914 -0.128 0.000 2.759 209 V HA -0.153 3.966 4.120 -0.003 0.000 0.256 209 V C 1.874 177.852 176.094 -0.194 0.000 1.080 209 V CA 1.030 63.247 62.300 -0.138 0.000 1.101 209 V CB -0.135 31.621 31.823 -0.111 0.000 0.698 209 V HN 0.275 nan 8.190 nan 0.000 0.477 210 L N 0.386 121.454 121.223 -0.259 0.000 2.027 210 L HA -0.139 4.199 4.340 -0.003 0.000 0.206 210 L C 2.444 179.203 176.870 -0.184 0.000 1.074 210 L CA 2.569 57.236 54.840 -0.289 0.000 0.745 210 L CB -0.668 41.136 42.059 -0.425 0.000 0.898 210 L HN 0.503 nan 8.230 nan 0.000 0.433 211 E N -0.834 119.277 120.200 -0.150 0.000 2.051 211 E HA -0.291 4.057 4.350 -0.003 0.000 0.192 211 E C 1.808 178.365 176.600 -0.071 0.000 0.991 211 E CA 1.578 57.921 56.400 -0.094 0.000 0.799 211 E CB -0.100 29.552 29.700 -0.080 0.000 0.748 211 E HN 0.564 nan 8.360 nan 0.000 0.449 212 D N -0.685 119.665 120.400 -0.084 0.000 2.149 212 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 212 D C 1.908 178.169 176.300 -0.064 0.000 0.990 212 D CA 1.363 55.324 54.000 -0.065 0.000 0.839 212 D CB 0.164 40.918 40.800 -0.077 0.000 0.948 212 D HN 0.059 nan 8.370 nan 0.000 0.460 213 V N 0.107 119.944 119.914 -0.129 0.000 2.233 213 V HA -0.209 3.909 4.120 -0.003 0.000 0.247 213 V C 2.531 178.659 176.094 0.056 0.000 1.050 213 V CA 2.119 64.314 62.300 -0.175 0.000 1.010 213 V CB -1.150 30.491 31.823 -0.304 0.000 0.637 213 V HN 0.403 nan 8.190 nan 0.000 0.444 214 G N -0.624 108.198 108.800 0.036 0.000 2.442 214 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.219 214 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.219 214 G C 1.652 176.601 174.900 0.082 0.000 1.141 214 G CA 0.879 46.028 45.100 0.080 0.000 0.763 214 G HN 0.495 nan 8.290 nan 0.000 0.554 215 K N 0.006 120.438 120.400 0.053 0.000 2.097 215 K HA -0.051 4.268 4.320 -0.003 0.000 0.205 215 K C 2.376 179.025 176.600 0.082 0.000 1.050 215 K CA 1.512 57.828 56.287 0.047 0.000 0.938 215 K CB -0.112 32.401 32.500 0.022 0.000 0.718 215 K HN 0.475 nan 8.250 nan 0.000 0.442 216 T N -1.980 112.653 114.554 0.131 0.000 3.186 216 T HA 0.102 4.450 4.350 -0.003 0.000 0.257 216 T C 1.396 176.279 174.700 0.306 0.000 1.029 216 T CA -0.041 62.168 62.100 0.182 0.000 0.916 216 T CB 0.261 69.230 68.868 0.168 0.000 1.041 216 T HN -0.084 nan 8.240 nan 0.000 0.562 217 T N 3.014 117.751 114.554 0.305 0.000 2.737 217 T HA -0.002 4.347 4.350 -0.003 0.000 0.265 217 T C -0.695 174.012 174.700 0.010 0.000 1.038 217 T CA 1.161 63.387 62.100 0.209 0.000 1.144 217 T CB -1.280 67.676 68.868 0.146 0.000 0.866 217 T HN 0.367 nan 8.240 nan 0.000 0.434 218 P HA -0.120 nan 4.420 nan 0.000 0.215 218 P C 1.604 178.902 177.300 -0.003 0.000 1.157 218 P CA 1.338 64.415 63.100 -0.038 0.000 0.874 218 P CB -0.114 31.580 31.700 -0.010 0.000 0.790 219 Q N -2.200 117.639 119.800 0.065 0.000 2.135 219 Q HA -0.237 4.102 4.340 -0.003 0.000 0.204 219 Q C 2.179 178.265 176.000 0.143 0.000 0.981 219 Q CA 1.474 57.335 55.803 0.097 0.000 0.856 219 Q CB -0.839 27.972 28.738 0.122 0.000 0.902 219 Q HN 0.304 nan 8.270 nan 0.000 0.425 220 Y N 0.434 120.741 120.300 0.010 0.000 2.242 220 Y HA -0.139 4.409 4.550 -0.003 0.000 0.291 220 Y C 1.762 177.665 175.900 0.004 0.000 1.137 220 Y CA 1.355 59.435 58.100 -0.033 0.000 1.181 220 Y CB -0.062 38.242 38.460 -0.259 0.000 0.989 220 Y HN 0.045 nan 8.280 nan 0.000 0.527 221 M N 0.323 119.757 119.600 -0.277 0.000 2.073 221 M HA -0.160 4.318 4.480 -0.003 0.000 0.259 221 M C 2.305 178.606 176.300 0.002 0.000 1.079 221 M CA 2.194 57.288 55.300 -0.343 0.000 1.131 221 M CB -0.640 31.630 32.600 -0.550 0.000 1.316 221 M HN 0.348 nan 8.290 nan 0.000 0.415 222 E N 0.446 120.638 120.200 -0.014 0.000 2.209 222 E HA -0.156 4.193 4.350 -0.003 0.000 0.196 222 E C 1.912 178.554 176.600 0.070 0.000 0.993 222 E CA 1.513 57.936 56.400 0.038 0.000 0.819 222 E CB -0.643 29.067 29.700 0.018 0.000 0.745 222 E HN 0.566 nan 8.360 nan 0.000 0.477 223 G N 0.936 109.780 108.800 0.073 0.000 2.421 223 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.217 223 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.217 223 G C 1.618 176.579 174.900 0.102 0.000 1.143 223 G CA 0.706 45.855 45.100 0.081 0.000 0.784 223 G HN 0.103 nan 8.290 nan 0.000 0.541 224 M N 0.390 120.081 119.600 0.152 0.000 2.236 224 M HA 0.104 4.582 4.480 -0.003 0.000 0.266 224 M C 2.307 178.812 176.300 0.341 0.000 1.070 224 M CA 0.642 56.095 55.300 0.256 0.000 1.137 224 M CB -0.705 31.971 32.600 0.127 0.000 1.378 224 M HN 0.173 nan 8.290 nan 0.000 0.426 225 E N 0.358 120.729 120.200 0.285 0.000 2.118 225 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 225 E C 2.023 178.738 176.600 0.193 0.000 0.992 225 E CA 0.949 57.494 56.400 0.242 0.000 0.804 225 E CB -0.145 29.668 29.700 0.188 0.000 0.741 225 E HN 0.502 nan 8.360 nan 0.000 0.458 226 Q N 0.302 120.168 119.800 0.110 0.000 2.014 226 Q HA -0.142 4.196 4.340 -0.003 0.000 0.207 226 Q C 2.425 178.407 176.000 -0.031 0.000 0.993 226 Q CA 1.368 57.191 55.803 0.034 0.000 0.850 226 Q CB -0.390 28.349 28.738 0.003 0.000 0.916 226 Q HN 0.198 nan 8.270 nan 0.000 0.417 227 V N 0.458 120.288 119.914 -0.139 0.000 2.515 227 V HA -0.214 3.904 4.120 -0.003 0.000 0.250 227 V C 2.030 177.941 176.094 -0.305 0.000 1.058 227 V CA 1.570 63.602 62.300 -0.447 0.000 1.064 227 V CB -0.726 30.432 31.823 -1.109 0.000 0.675 227 V HN 0.235 nan 8.190 nan 0.000 0.461 228 F N 1.498 121.417 119.950 -0.051 0.000 2.084 228 F HA -0.155 4.371 4.527 -0.003 0.000 0.296 228 F C 2.491 178.318 175.800 0.045 0.000 1.111 228 F CA 2.101 60.203 58.000 0.171 0.000 1.224 228 F CB -0.075 38.999 39.000 0.124 0.000 0.991 228 F HN 0.148 nan 8.300 nan 0.000 0.471 229 E N 0.434 120.705 120.200 0.119 0.000 2.160 229 E HA -0.261 4.087 4.350 -0.003 0.000 0.195 229 E C 2.024 178.584 176.600 -0.067 0.000 0.991 229 E CA 1.686 58.095 56.400 0.015 0.000 0.810 229 E CB -0.301 29.442 29.700 0.072 0.000 0.742 229 E HN 0.594 nan 8.360 nan 0.000 0.466 230 Q N -1.160 118.597 119.800 -0.072 0.000 2.167 230 Q HA -0.096 4.243 4.340 -0.003 0.000 0.202 230 Q C 2.251 178.206 176.000 -0.075 0.000 0.970 230 Q CA 1.346 57.107 55.803 -0.071 0.000 0.855 230 Q CB -0.092 28.590 28.738 -0.093 0.000 0.911 230 Q HN 0.386 nan 8.270 nan 0.000 0.438 231 C N 0.743 119.955 119.300 -0.147 0.000 2.446 231 C HA -0.060 4.398 4.460 -0.003 0.000 0.279 231 C C 2.464 177.370 174.990 -0.139 0.000 1.366 231 C CA 0.304 59.245 59.018 -0.128 0.000 1.763 231 C CB -0.465 27.184 27.740 -0.151 0.000 1.929 231 C HN 0.505 nan 8.230 nan 0.000 0.509 232 Q N 0.470 120.115 119.800 -0.259 0.000 2.083 232 Q HA -0.147 4.191 4.340 -0.003 0.000 0.198 232 Q C 2.084 178.055 176.000 -0.048 0.000 0.969 232 Q CA 1.349 57.043 55.803 -0.183 0.000 0.838 232 Q CB -0.539 28.079 28.738 -0.201 0.000 0.900 232 Q HN 0.659 nan 8.270 nan 0.000 0.436 233 Q N 0.167 119.955 119.800 -0.021 0.000 2.062 233 Q HA -0.170 4.168 4.340 -0.003 0.000 0.209 233 Q C 1.754 177.785 176.000 0.051 0.000 0.996 233 Q CA 1.806 57.619 55.803 0.017 0.000 0.859 233 Q CB -0.422 28.332 28.738 0.027 0.000 0.920 233 Q HN 0.325 nan 8.270 nan 0.000 0.415 234 F N 0.552 120.467 119.950 -0.059 0.000 2.146 234 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 234 F C 2.206 178.006 175.800 -0.000 0.000 1.096 234 F CA 1.648 59.619 58.000 -0.048 0.000 1.275 234 F CB 0.008 38.963 39.000 -0.076 0.000 1.008 234 F HN 0.077 nan 8.300 nan 0.000 0.480 235 E N 0.728 121.029 120.200 0.169 0.000 2.051 235 E HA -0.258 4.090 4.350 -0.003 0.000 0.192 235 E C 2.114 178.720 176.600 0.010 0.000 0.991 235 E CA 1.845 58.304 56.400 0.099 0.000 0.799 235 E CB -0.461 29.278 29.700 0.065 0.000 0.748 235 E HN 0.570 nan 8.360 nan 0.000 0.449 236 E N 0.296 120.491 120.200 -0.008 0.000 2.049 236 E HA -0.277 4.071 4.350 -0.003 0.000 0.198 236 E C 1.989 178.568 176.600 -0.035 0.000 1.007 236 E CA 1.646 58.033 56.400 -0.022 0.000 0.809 236 E CB -0.136 29.553 29.700 -0.018 0.000 0.749 236 E HN 0.120 nan 8.360 nan 0.000 0.450 237 K N 0.062 120.435 120.400 -0.046 0.000 2.218 237 K HA -0.204 4.115 4.320 -0.003 0.000 0.205 237 K C 2.260 178.856 176.600 -0.007 0.000 1.046 237 K CA 1.371 57.642 56.287 -0.026 0.000 0.933 237 K CB -0.047 32.410 32.500 -0.072 0.000 0.728 237 K HN 0.034 nan 8.250 nan 0.000 0.454 238 R N 0.337 120.801 120.500 -0.061 0.000 2.055 238 R HA -0.025 4.313 4.340 -0.003 0.000 0.226 238 R C 2.103 178.296 176.300 -0.178 0.000 1.135 238 R CA 0.972 56.957 56.100 -0.192 0.000 0.959 238 R CB -0.191 30.102 30.300 -0.011 0.000 0.854 238 R HN 0.094 nan 8.270 nan 0.000 0.431 239 L N 0.580 121.749 121.223 -0.089 0.000 2.042 239 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 239 L C 2.454 179.264 176.870 -0.100 0.000 1.076 239 L CA 1.023 55.814 54.840 -0.081 0.000 0.749 239 L CB -0.449 41.581 42.059 -0.049 0.000 0.893 239 L HN 0.096 nan 8.230 nan 0.000 0.432 240 V N -0.143 119.722 119.914 -0.082 0.000 2.231 240 V HA -0.360 3.758 4.120 -0.003 0.000 0.248 240 V C 2.246 178.266 176.094 -0.123 0.000 1.054 240 V CA 2.412 64.664 62.300 -0.079 0.000 1.015 240 V CB -0.663 31.137 31.823 -0.039 0.000 0.638 240 V HN 0.414 nan 8.190 nan 0.000 0.444 241 F N -0.208 119.542 119.950 -0.334 0.000 2.171 241 F HA -0.163 4.363 4.527 -0.003 0.000 0.300 241 F C 2.061 177.605 175.800 -0.426 0.000 1.090 241 F CA 1.730 59.447 58.000 -0.471 0.000 1.293 241 F CB -0.116 38.307 39.000 -0.961 0.000 1.013 241 F HN 0.063 nan 8.300 nan 0.000 0.486 242 L N 0.436 121.467 121.223 -0.320 0.000 2.072 242 L HA -0.155 4.184 4.340 -0.003 0.000 0.205 242 L C 2.615 179.303 176.870 -0.304 0.000 1.079 242 L CA 1.522 56.175 54.840 -0.312 0.000 0.752 242 L CB -0.622 41.342 42.059 -0.159 0.000 0.906 242 L HN 0.126 nan 8.230 nan 0.000 0.436 243 K N -0.088 120.174 120.400 -0.229 0.000 2.059 243 K HA -0.317 4.001 4.320 -0.003 0.000 0.212 243 K C 2.041 178.499 176.600 -0.236 0.000 1.050 243 K CA 2.240 58.412 56.287 -0.191 0.000 0.927 243 K CB -0.180 32.236 32.500 -0.141 0.000 0.714 243 K HN 0.411 nan 8.250 nan 0.000 0.447 244 E N -0.133 119.885 120.200 -0.303 0.000 2.031 244 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 244 E C 1.894 178.268 176.600 -0.378 0.000 0.994 244 E CA 1.596 57.803 56.400 -0.321 0.000 0.800 244 E CB 0.103 29.591 29.700 -0.354 0.000 0.752 244 E HN 0.184 nan 8.360 nan 0.000 0.447 245 V N 1.043 120.632 119.914 -0.541 0.000 2.343 245 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 245 V C 2.411 178.309 176.094 -0.326 0.000 1.051 245 V CA 1.144 63.150 62.300 -0.491 0.000 1.036 245 V CB -0.429 31.014 31.823 -0.633 0.000 0.654 245 V HN 0.262 nan 8.190 nan 0.000 0.451 246 L N -0.927 120.131 121.223 -0.275 0.000 2.042 246 L HA -0.177 4.162 4.340 -0.003 0.000 0.210 246 L C 2.227 178.985 176.870 -0.187 0.000 1.076 246 L CA 1.670 56.392 54.840 -0.197 0.000 0.749 246 L CB -0.875 41.089 42.059 -0.159 0.000 0.893 246 L HN 0.254 nan 8.230 nan 0.000 0.432 247 L N -0.707 120.398 121.223 -0.196 0.000 2.056 247 L HA -0.202 4.136 4.340 -0.003 0.000 0.207 247 L C 2.056 178.807 176.870 -0.199 0.000 1.078 247 L CA 1.665 56.403 54.840 -0.170 0.000 0.749 247 L CB -0.746 41.220 42.059 -0.155 0.000 0.901 247 L HN 0.276 nan 8.230 nan 0.000 0.433 248 D N -0.612 119.629 120.400 -0.264 0.000 2.144 248 D HA -0.173 4.465 4.640 -0.003 0.000 0.199 248 D C 2.342 178.340 176.300 -0.504 0.000 0.984 248 D CA 1.432 55.206 54.000 -0.378 0.000 0.834 248 D CB -0.128 40.431 40.800 -0.401 0.000 0.955 248 D HN 0.368 nan 8.370 nan 0.000 0.465 249 I N 0.579 120.943 120.570 -0.344 0.000 2.361 249 I HA -0.213 3.956 4.170 -0.003 0.000 0.251 249 I C 2.434 178.464 176.117 -0.145 0.000 1.133 249 I CA 0.840 61.995 61.300 -0.241 0.000 1.413 249 I CB -0.099 37.808 38.000 -0.155 0.000 1.073 249 I HN -0.034 nan 8.210 nan 0.000 0.424 250 K N 1.364 121.681 120.400 -0.139 0.000 2.002 250 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 250 K C 2.288 178.852 176.600 -0.061 0.000 1.048 250 K CA 1.427 57.660 56.287 -0.092 0.000 0.930 250 K CB -0.071 32.374 32.500 -0.093 0.000 0.714 250 K HN 0.218 nan 8.250 nan 0.000 0.438 251 R N -0.346 120.116 120.500 -0.064 0.000 2.113 251 R HA -0.192 4.146 4.340 -0.003 0.000 0.244 251 R C 2.331 178.695 176.300 0.106 0.000 1.142 251 R CA 2.127 58.234 56.100 0.011 0.000 0.953 251 R CB -0.702 29.620 30.300 0.037 0.000 0.860 251 R HN 0.552 nan 8.270 nan 0.000 0.438 252 H N 0.084 119.114 119.070 -0.067 0.000 2.389 252 H HA -0.032 4.523 4.556 -0.003 0.000 0.299 252 H C 2.257 177.538 175.328 -0.077 0.000 1.081 252 H CA 0.780 56.790 56.048 -0.063 0.000 1.345 252 H CB 0.035 29.765 29.762 -0.054 0.000 1.393 252 H HN 0.143 nan 8.280 nan 0.000 0.520 253 L N 0.782 122.031 121.223 0.044 0.000 2.201 253 L HA -0.103 4.235 4.340 -0.003 0.000 0.212 253 L C 0.853 177.676 176.870 -0.079 0.000 1.105 253 L CA 0.240 55.061 54.840 -0.033 0.000 0.775 253 L CB -0.247 41.786 42.059 -0.044 0.000 0.913 253 L HN 0.200 nan 8.230 nan 0.000 0.440 254 N N 0.653 119.313 118.700 -0.066 0.000 2.411 254 N HA 0.070 4.808 4.740 -0.003 0.000 0.259 254 N C 0.578 176.016 175.510 -0.120 0.000 1.103 254 N CA 0.228 53.218 53.050 -0.100 0.000 0.954 254 N CB 0.969 39.409 38.487 -0.078 0.000 1.085 254 N HN 0.095 nan 8.380 nan 0.000 0.485 255 L N 2.286 123.395 121.223 -0.191 0.000 2.558 255 L HA 0.142 4.480 4.340 -0.003 0.000 0.225 255 L C 1.771 178.504 176.870 -0.228 0.000 1.128 255 L CA 0.221 54.943 54.840 -0.197 0.000 0.868 255 L CB -0.115 41.795 42.059 -0.248 0.000 1.006 255 L HN 0.570 nan 8.230 nan 0.000 0.454 256 A N -0.353 122.322 122.820 -0.240 0.000 2.167 256 A HA -0.078 4.240 4.320 -0.003 0.000 0.214 256 A C 2.061 179.604 177.584 -0.068 0.000 1.151 256 A CA 0.618 52.558 52.037 -0.163 0.000 0.735 256 A CB -0.118 18.787 19.000 -0.158 0.000 0.802 256 A HN 0.352 nan 8.150 nan 0.000 0.467 257 E N 1.377 121.540 120.200 -0.062 0.000 2.015 257 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 257 E C 0.032 176.618 176.600 -0.023 0.000 0.991 257 E CA 0.835 57.213 56.400 -0.036 0.000 0.802 257 E CB -0.388 29.294 29.700 -0.030 0.000 0.759 257 E HN 0.810 nan 8.360 nan 0.000 0.447 258 N N 0.929 119.617 118.700 -0.020 0.000 2.442 258 N HA 0.010 4.748 4.740 -0.003 0.000 0.265 258 N C 0.267 175.770 175.510 -0.011 0.000 1.138 258 N CA 0.188 53.223 53.050 -0.025 0.000 0.956 258 N CB 1.587 40.058 38.487 -0.027 0.000 1.067 258 N HN -0.236 nan 8.380 nan 0.000 0.474 259 S N 1.678 117.336 115.700 -0.069 0.000 2.419 259 S HA -0.219 4.250 4.470 -0.003 0.000 0.235 259 S C 1.730 176.234 174.600 -0.159 0.000 1.019 259 S CA 1.176 59.321 58.200 -0.091 0.000 0.982 259 S CB -0.382 62.707 63.200 -0.184 0.000 0.789 259 S HN 0.777 nan 8.310 nan 0.000 0.490 260 S N 0.008 115.571 115.700 -0.227 0.000 2.422 260 S HA -0.284 4.184 4.470 -0.003 0.000 0.241 260 S C 1.508 176.156 174.600 0.081 0.000 1.076 260 S CA 1.899 60.034 58.200 -0.110 0.000 1.066 260 S CB -0.510 62.663 63.200 -0.045 0.000 0.890 260 S HN 0.712 nan 8.310 nan 0.000 0.465 261 Y N 1.237 121.560 120.300 0.039 0.000 2.109 261 Y HA -0.067 4.482 4.550 -0.003 0.000 0.285 261 Y C 2.537 178.573 175.900 0.227 0.000 1.131 261 Y CA 2.379 60.562 58.100 0.138 0.000 1.121 261 Y CB -0.548 37.977 38.460 0.109 0.000 0.987 261 Y HN 0.282 nan 8.280 nan 0.000 0.495 262 M N -0.277 119.571 119.600 0.413 0.000 2.202 262 M HA -0.265 4.213 4.480 -0.003 0.000 0.262 262 M C 1.644 178.129 176.300 0.308 0.000 1.063 262 M CA 1.949 57.456 55.300 0.345 0.000 1.097 262 M CB -0.903 31.876 32.600 0.297 0.000 1.382 262 M HN 0.436 nan 8.290 nan 0.000 0.413 263 H N -0.279 118.845 119.070 0.090 0.000 2.353 263 H HA -0.063 4.491 4.556 -0.003 0.000 0.300 263 H C 2.235 177.562 175.328 -0.001 0.000 1.090 263 H CA 1.892 57.965 56.048 0.042 0.000 1.327 263 H CB -0.875 28.904 29.762 0.030 0.000 1.383 263 H HN 0.233 nan 8.280 nan 0.000 0.508 264 V N 0.026 119.985 119.914 0.076 0.000 2.287 264 V HA -0.289 3.830 4.120 -0.003 0.000 0.248 264 V C 1.594 177.561 176.094 -0.211 0.000 1.053 264 V CA 1.826 64.049 62.300 -0.128 0.000 1.027 264 V CB -0.699 30.942 31.823 -0.304 0.000 0.646 264 V HN 0.466 nan 8.190 nan 0.000 0.447 265 Y N -0.407 119.835 120.300 -0.098 0.000 2.578 265 Y HA 0.059 4.608 4.550 -0.003 0.000 0.297 265 Y C 2.469 178.351 175.900 -0.031 0.000 1.176 265 Y CA 0.426 58.485 58.100 -0.069 0.000 1.315 265 Y CB -0.227 38.184 38.460 -0.081 0.000 1.031 265 Y HN 0.120 nan 8.280 nan 0.000 0.524 266 R N -0.061 120.487 120.500 0.081 0.000 2.090 266 R HA -0.061 4.277 4.340 -0.003 0.000 0.219 266 R C 1.814 178.106 176.300 -0.013 0.000 1.100 266 R CA 0.902 57.016 56.100 0.025 0.000 0.991 266 R CB -0.069 30.219 30.300 -0.019 0.000 0.893 266 R HN 0.408 nan 8.270 nan 0.000 0.443 267 E N 1.023 121.202 120.200 -0.035 0.000 2.110 267 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 267 E C 2.058 178.632 176.600 -0.043 0.000 0.988 267 E CA 0.823 57.196 56.400 -0.045 0.000 0.804 267 E CB -0.007 29.662 29.700 -0.052 0.000 0.745 267 E HN 0.247 nan 8.360 nan 0.000 0.458 268 L N 0.830 122.019 121.223 -0.058 0.000 2.017 268 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 268 L C 2.524 179.390 176.870 -0.006 0.000 1.073 268 L CA 1.447 56.259 54.840 -0.046 0.000 0.745 268 L CB -0.144 41.865 42.059 -0.084 0.000 0.894 268 L HN 0.168 nan 8.230 nan 0.000 0.432 269 E N -0.754 119.452 120.200 0.011 0.000 2.072 269 E HA -0.296 4.052 4.350 -0.003 0.000 0.191 269 E C 2.142 178.743 176.600 0.002 0.000 0.985 269 E CA 1.164 57.574 56.400 0.017 0.000 0.801 269 E CB 0.013 29.730 29.700 0.029 0.000 0.750 269 E HN 0.441 nan 8.360 nan 0.000 0.452 270 Q N 0.024 119.820 119.800 -0.006 0.000 2.030 270 Q HA -0.224 4.114 4.340 -0.003 0.000 0.204 270 Q C 2.099 178.091 176.000 -0.014 0.000 0.986 270 Q CA 1.731 57.526 55.803 -0.013 0.000 0.843 270 Q CB -0.220 28.504 28.738 -0.022 0.000 0.904 270 Q HN 0.323 nan 8.270 nan 0.000 0.420 271 A N 0.141 122.951 122.820 -0.016 0.000 1.902 271 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 271 A C 2.195 179.773 177.584 -0.010 0.000 1.181 271 A CA 1.553 53.581 52.037 -0.016 0.000 0.623 271 A CB -0.745 18.244 19.000 -0.018 0.000 0.818 271 A HN 0.381 nan 8.150 nan 0.000 0.443 272 I N -0.306 120.262 120.570 -0.005 0.000 2.614 272 I HA -0.131 4.038 4.170 -0.003 0.000 0.258 272 I C 2.511 178.621 176.117 -0.011 0.000 1.189 272 I CA 1.266 62.564 61.300 -0.004 0.000 1.462 272 I CB -1.444 36.559 38.000 0.004 0.000 1.092 272 I HN 0.468 nan 8.210 nan 0.000 0.442 273 R N 0.360 120.854 120.500 -0.010 0.000 2.200 273 R HA 0.042 4.380 4.340 -0.003 0.000 0.208 273 R C 2.587 178.880 176.300 -0.013 0.000 1.033 273 R CA 0.916 57.009 56.100 -0.011 0.000 1.000 273 R CB -0.581 29.714 30.300 -0.008 0.000 0.906 273 R HN 0.565 nan 8.270 nan 0.000 0.462 274 G N 1.567 110.358 108.800 -0.014 0.000 2.501 274 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.220 274 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.220 274 G C 0.617 175.505 174.900 -0.019 0.000 1.114 274 G CA 0.555 45.645 45.100 -0.016 0.000 0.757 274 G HN 0.381 nan 8.290 nan 0.000 0.559 275 A N 0.241 123.047 122.820 -0.023 0.000 2.561 275 A HA 0.378 4.696 4.320 -0.003 0.000 0.234 275 A C 0.214 177.786 177.584 -0.019 0.000 1.055 275 A CA 0.641 52.660 52.037 -0.029 0.000 0.756 275 A CB 0.248 19.225 19.000 -0.038 0.000 0.986 275 A HN 0.197 nan 8.150 nan 0.000 0.505 276 D N 1.106 121.496 120.400 -0.016 0.000 2.934 276 D HA 0.385 5.023 4.640 -0.003 0.000 0.249 276 D C 0.910 177.218 176.300 0.014 0.000 1.293 276 D CA 0.294 54.294 54.000 0.001 0.000 0.812 276 D CB 0.101 40.907 40.800 0.009 0.000 1.439 276 D HN 0.559 nan 8.370 nan 0.000 0.555 277 A N 1.830 124.652 122.820 0.003 0.000 1.954 277 A HA -0.316 4.002 4.320 -0.003 0.000 0.222 277 A C 1.999 179.619 177.584 0.060 0.000 1.199 277 A CA 1.632 53.678 52.037 0.015 0.000 0.657 277 A CB -0.290 18.711 19.000 0.002 0.000 0.823 277 A HN 0.528 nan 8.150 nan 0.000 0.463 278 Q N -0.714 119.120 119.800 0.056 0.000 2.045 278 Q HA -0.211 4.127 4.340 -0.003 0.000 0.206 278 Q C 1.995 178.060 176.000 0.109 0.000 0.991 278 Q CA 1.706 57.554 55.803 0.075 0.000 0.851 278 Q CB -0.488 28.283 28.738 0.056 0.000 0.911 278 Q HN 0.729 nan 8.270 nan 0.000 0.418 279 E N 0.833 121.092 120.200 0.099 0.000 2.110 279 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 279 E C 1.625 178.353 176.600 0.212 0.000 0.988 279 E CA 1.161 57.639 56.400 0.130 0.000 0.804 279 E CB -0.132 29.619 29.700 0.084 0.000 0.745 279 E HN 0.432 nan 8.360 nan 0.000 0.458 280 D N 0.500 121.020 120.400 0.199 0.000 2.097 280 D HA -0.100 4.538 4.640 -0.003 0.000 0.197 280 D C 2.156 178.755 176.300 0.499 0.000 0.984 280 D CA 0.674 54.876 54.000 0.337 0.000 0.826 280 D CB -0.227 40.681 40.800 0.181 0.000 0.973 280 D HN 0.071 nan 8.370 nan 0.000 0.460 281 L N 0.391 121.813 121.223 0.333 0.000 1.989 281 L HA -0.159 4.179 4.340 -0.003 0.000 0.211 281 L C 2.505 179.550 176.870 0.292 0.000 1.071 281 L CA 1.331 56.354 54.840 0.305 0.000 0.749 281 L CB -0.335 41.838 42.059 0.191 0.000 0.890 281 L HN -0.004 nan 8.230 nan 0.000 0.431 282 R N -1.204 119.438 120.500 0.237 0.000 2.120 282 R HA -0.223 4.115 4.340 -0.003 0.000 0.234 282 R C 2.065 178.491 176.300 0.210 0.000 1.123 282 R CA 1.816 58.025 56.100 0.182 0.000 0.975 282 R CB -0.515 29.873 30.300 0.146 0.000 0.866 282 R HN 0.446 nan 8.270 nan 0.000 0.446 283 W N 0.944 122.316 121.300 0.119 0.000 2.354 283 W HA -0.222 4.436 4.660 -0.003 0.000 0.315 283 W C 1.909 178.475 176.519 0.079 0.000 1.206 283 W CA 1.281 58.687 57.345 0.101 0.000 1.290 283 W CB -0.702 28.842 29.460 0.141 0.000 1.152 283 W HN -0.012 nan 8.180 nan 0.000 0.489 284 F N 1.510 121.467 119.950 0.012 0.000 2.202 284 F HA -0.194 4.331 4.527 -0.003 0.000 0.301 284 F C 2.743 178.370 175.800 -0.289 0.000 1.082 284 F CA 2.426 60.233 58.000 -0.321 0.000 1.313 284 F CB -0.561 38.308 39.000 -0.219 0.000 1.024 284 F HN -0.157 nan 8.300 nan 0.000 0.495 285 R N 0.404 120.825 120.500 -0.131 0.000 2.070 285 R HA -0.189 4.150 4.340 -0.003 0.000 0.232 285 R C 2.484 178.612 176.300 -0.287 0.000 1.138 285 R CA 2.151 58.139 56.100 -0.186 0.000 0.936 285 R CB -0.775 29.508 30.300 -0.028 0.000 0.839 285 R HN 0.440 nan 8.270 nan 0.000 0.429 286 S N -0.755 114.797 115.700 -0.246 0.000 2.428 286 S HA -0.101 4.367 4.470 -0.003 0.000 0.230 286 S C 1.940 176.322 174.600 -0.363 0.000 1.014 286 S CA 1.422 59.478 58.200 -0.239 0.000 0.957 286 S CB -0.252 62.864 63.200 -0.141 0.000 0.784 286 S HN 0.626 nan 8.310 nan 0.000 0.499 287 T N -2.601 111.588 114.554 -0.609 0.000 3.040 287 T HA 0.264 4.612 4.350 -0.003 0.000 0.252 287 T C 1.537 175.874 174.700 -0.605 0.000 1.064 287 T CA 0.726 62.425 62.100 -0.668 0.000 1.110 287 T CB -0.023 68.163 68.868 -1.137 0.000 0.921 287 T HN 0.366 nan 8.240 nan 0.000 0.480 288 S N -0.246 114.999 115.700 -0.758 0.000 2.847 288 S HA 0.610 5.078 4.470 -0.003 0.000 0.254 288 S C 0.540 174.711 174.600 -0.715 0.000 1.039 288 S CA -0.023 57.713 58.200 -0.774 0.000 1.113 288 S CB 0.120 62.667 63.200 -1.089 0.000 1.092 288 S HN 0.844 nan 8.310 nan 0.000 0.620 289 G N 1.251 109.715 108.800 -0.560 0.000 3.166 289 G HA2 0.487 4.445 3.960 -0.003 0.000 0.267 289 G HA3 0.487 4.445 3.960 -0.003 0.000 0.267 289 G C -2.390 172.381 174.900 -0.214 0.000 1.256 289 G CA -0.843 44.037 45.100 -0.367 0.000 0.859 289 G HN -0.032 nan 8.290 nan 0.000 0.590 290 P HA -0.085 nan 4.420 nan 0.000 0.219 290 P C 1.802 179.070 177.300 -0.053 0.000 1.145 290 P CA 1.812 64.878 63.100 -0.057 0.000 0.813 290 P CB 0.032 31.719 31.700 -0.022 0.000 0.771 291 G N -1.411 107.333 108.800 -0.093 0.000 2.448 291 G HA2 -0.115 3.844 3.960 -0.003 0.000 0.218 291 G HA3 -0.115 3.844 3.960 -0.003 0.000 0.218 291 G C 0.631 175.475 174.900 -0.093 0.000 1.135 291 G CA -0.022 45.029 45.100 -0.081 0.000 0.784 291 G HN 0.232 nan 8.290 nan 0.000 0.543 292 M N 1.928 121.444 119.600 -0.139 0.000 2.327 292 M HA 0.138 4.617 4.480 -0.003 0.000 0.353 292 M C -1.879 174.354 176.300 -0.112 0.000 1.539 292 M CA -1.115 54.096 55.300 -0.148 0.000 1.039 292 M CB 0.456 32.942 32.600 -0.191 0.000 1.967 292 M HN -0.070 nan 8.290 nan 0.000 0.459 293 P HA 0.223 nan 4.420 nan 0.000 0.271 293 P C -0.905 176.296 177.300 -0.165 0.000 1.238 293 P CA -0.182 62.868 63.100 -0.083 0.000 0.794 293 P CB 0.507 32.170 31.700 -0.062 0.000 0.959 294 M N 0.345 119.817 119.600 -0.214 0.000 2.389 294 M HA 0.280 4.758 4.480 -0.003 0.000 0.291 294 M C -2.179 173.847 176.300 -0.455 0.000 1.128 294 M CA -0.221 54.818 55.300 -0.435 0.000 0.942 294 M CB 1.045 33.198 32.600 -0.745 0.000 1.783 294 M HN 0.115 nan 8.290 nan 0.000 0.501 295 N N 4.123 122.602 118.700 -0.369 0.000 2.521 295 N HA 0.416 5.154 4.740 -0.003 0.000 0.236 295 N C -1.782 173.605 175.510 -0.205 0.000 1.067 295 N CA -0.269 52.661 53.050 -0.199 0.000 0.939 295 N CB 0.417 38.839 38.487 -0.109 0.000 1.201 295 N HN 0.546 nan 8.380 nan 0.000 0.511 296 W N 2.893 124.188 121.300 -0.008 0.000 2.251 296 W HA 0.206 4.864 4.660 -0.003 0.000 0.327 296 W C -1.534 174.985 176.519 0.001 0.000 1.361 296 W CA -1.465 55.876 57.345 -0.006 0.000 1.234 296 W CB -0.168 29.290 29.460 -0.005 0.000 1.212 296 W HN 0.321 nan 8.180 nan 0.000 0.557 297 P HA -0.146 nan 4.420 nan 0.000 0.265 297 P C 0.304 177.684 177.300 0.133 0.000 1.187 297 P CA 0.381 63.554 63.100 0.122 0.000 0.766 297 P CB 0.863 32.618 31.700 0.093 0.000 0.820 298 Q N 1.649 121.514 119.800 0.108 0.000 2.232 298 Q HA 0.181 4.519 4.340 -0.003 0.000 0.167 298 Q C -0.889 175.219 176.000 0.180 0.000 0.632 298 Q CA 0.543 56.429 55.803 0.139 0.000 0.873 298 Q CB 0.767 29.599 28.738 0.155 0.000 1.172 298 Q HN 0.370 nan 8.270 nan 0.000 0.381 299 F N 0.680 120.653 119.950 0.038 0.000 2.672 299 F HA 0.564 5.089 4.527 -0.003 0.000 0.311 299 F C -1.585 174.234 175.800 0.032 0.000 1.113 299 F CA -0.456 57.565 58.000 0.034 0.000 0.996 299 F CB 2.350 41.369 39.000 0.032 0.000 1.286 299 F HN 0.164 nan 8.300 nan 0.000 0.441 300 E N 2.518 122.876 120.200 0.262 0.000 2.293 300 E HA 0.465 4.813 4.350 -0.003 0.000 0.270 300 E C -1.340 175.456 176.600 0.328 0.000 0.879 300 E CA -0.594 55.942 56.400 0.226 0.000 0.756 300 E CB 2.136 31.884 29.700 0.079 0.000 1.208 300 E HN 0.565 nan 8.360 nan 0.000 0.428 301 E N 1.363 121.719 120.200 0.260 0.000 2.259 301 E HA 0.248 4.596 4.350 -0.003 0.000 0.257 301 E C -0.946 175.792 176.600 0.230 0.000 0.998 301 E CA -1.011 55.549 56.400 0.268 0.000 0.866 301 E CB 1.164 30.983 29.700 0.200 0.000 1.220 301 E HN 0.451 nan 8.360 nan 0.000 0.415 302 W N 2.367 123.711 121.300 0.073 0.000 2.481 302 W HA 0.239 4.897 4.660 -0.003 0.000 0.320 302 W C -0.796 175.743 176.519 0.032 0.000 1.209 302 W CA 0.094 57.466 57.345 0.044 0.000 1.400 302 W CB -0.022 29.461 29.460 0.039 0.000 1.361 302 W HN 0.296 nan 8.180 nan 0.000 0.456 303 N N 5.565 123.987 118.700 -0.463 0.000 2.648 303 N HA 0.309 5.047 4.740 -0.003 0.000 0.272 303 N C -2.141 173.113 175.510 -0.427 0.000 1.118 303 N CA -0.897 51.839 53.050 -0.523 0.000 0.973 303 N CB 1.298 39.650 38.487 -0.224 0.000 1.565 303 N HN 0.259 nan 8.380 nan 0.000 0.542 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 62.723 63.100 -0.628 0.000 0.800 304 P CB 0.000 31.494 31.700 -0.343 0.000 0.726