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 3f9k_1_M DATA FIRST_RESID 4 DATA SEQUENCE KIEPAQEEHE KYHSNVKELS HKFGIPNLVA RQIVNSCAQC QQKGEAIHGQ DATA SEQUENCE VNAELGTWQM DCTHLEGKII IVAVHVASGF IEAEVIPQES GRQTALFLLK DATA SEQUENCE LASRWPITHL HTDNGANFTS QEVKMVAWWI GIEQSFGVPY NPQSQGVVEA DATA SEQUENCE MNHHLKNQIS RIREQANTIE TIVLMAVHCM NFKRRGGIGD MTPSERLINM DATA SEQUENCE ITTE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.561 176.600 -0.066 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 4 K CB 0.000 32.533 32.500 0.056 0.000 1.064 5 I N -1.032 119.494 120.570 -0.073 0.000 2.617 5 I HA -0.012 4.157 4.170 -0.000 0.000 0.256 5 I C 1.352 177.374 176.117 -0.157 0.000 1.167 5 I CA 1.137 62.368 61.300 -0.115 0.000 1.469 5 I CB -0.447 37.510 38.000 -0.072 0.000 1.098 5 I HN 0.132 nan 8.210 nan 0.000 0.436 6 E N 2.063 122.193 120.200 -0.117 0.000 2.017 6 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 6 E C 0.041 176.546 176.600 -0.159 0.000 0.997 6 E CA 1.666 58.001 56.400 -0.108 0.000 0.804 6 E CB -1.767 27.897 29.700 -0.060 0.000 0.757 6 E HN 0.410 nan 8.360 nan 0.000 0.448 7 P HA -0.127 nan 4.420 nan 0.000 0.217 7 P C 1.108 178.029 177.300 -0.631 0.000 1.148 7 P CA 2.053 65.019 63.100 -0.224 0.000 0.828 7 P CB -0.059 31.602 31.700 -0.065 0.000 0.783 8 A N -0.689 121.575 122.820 -0.927 0.000 1.898 8 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 8 A C 2.380 179.738 177.584 -0.377 0.000 1.183 8 A CA 1.359 52.752 52.037 -1.073 0.000 0.622 8 A CB -1.269 17.255 19.000 -0.794 0.000 0.824 8 A HN 0.145 nan 8.150 nan 0.000 0.444 9 Q N -0.220 119.432 119.800 -0.247 0.000 2.084 9 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 9 Q C 2.022 177.976 176.000 -0.077 0.000 0.978 9 Q CA 2.014 57.743 55.803 -0.123 0.000 0.844 9 Q CB -0.145 28.530 28.738 -0.106 0.000 0.898 9 Q HN 0.832 nan 8.270 nan 0.000 0.426 10 E N -0.182 119.958 120.200 -0.102 0.000 2.152 10 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 10 E C 1.780 178.355 176.600 -0.041 0.000 0.983 10 E CA 1.215 57.575 56.400 -0.067 0.000 0.818 10 E CB -0.048 29.620 29.700 -0.054 0.000 0.758 10 E HN 0.347 nan 8.360 nan 0.000 0.467 11 E N 0.007 120.213 120.200 0.011 0.000 2.077 11 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 11 E C 1.877 178.564 176.600 0.145 0.000 0.989 11 E CA 1.832 58.343 56.400 0.186 0.000 0.800 11 E CB -0.297 29.651 29.700 0.415 0.000 0.746 11 E HN 0.523 nan 8.360 nan 0.000 0.452 12 H N -0.099 118.965 119.070 -0.010 0.000 2.395 12 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 12 H C 1.942 177.077 175.328 -0.321 0.000 1.070 12 H CA 1.654 57.656 56.048 -0.077 0.000 1.356 12 H CB 0.035 29.760 29.762 -0.061 0.000 1.401 12 H HN 0.276 nan 8.280 nan 0.000 0.524 13 E N 0.164 120.276 120.200 -0.146 0.000 2.219 13 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 13 E C 1.881 178.267 176.600 -0.357 0.000 0.998 13 E CA 1.165 57.417 56.400 -0.247 0.000 0.818 13 E CB 0.098 29.729 29.700 -0.115 0.000 0.741 13 E HN 0.453 nan 8.360 nan 0.000 0.477 14 K N -1.174 119.008 120.400 -0.363 0.000 2.172 14 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 14 K C 1.222 177.562 176.600 -0.433 0.000 1.040 14 K CA 0.695 56.701 56.287 -0.469 0.000 0.974 14 K CB 0.192 32.254 32.500 -0.730 0.000 0.857 14 K HN 0.107 nan 8.250 nan 0.000 0.464 15 Y N -0.920 119.359 120.300 -0.035 0.000 2.462 15 Y HA 0.228 4.777 4.550 -0.000 0.000 0.253 15 Y C -0.160 175.769 175.900 0.048 0.000 1.095 15 Y CA -0.098 58.039 58.100 0.062 0.000 1.283 15 Y CB 0.362 38.882 38.460 0.099 0.000 1.138 15 Y HN 0.143 nan 8.280 nan 0.000 0.522 16 H N -0.617 118.317 119.070 -0.227 0.000 2.886 16 H HA -0.148 4.408 4.556 -0.000 0.000 0.294 16 H C -0.008 175.160 175.328 -0.267 0.000 1.246 16 H CA 0.421 56.033 56.048 -0.728 0.000 1.142 16 H CB -1.668 27.847 29.762 -0.411 0.000 1.358 16 H HN 0.175 nan 8.280 nan 0.000 0.406 17 S N 2.154 117.907 115.700 0.088 0.000 2.702 17 S HA -0.051 4.419 4.470 -0.000 0.000 0.314 17 S C 1.248 176.035 174.600 0.312 0.000 1.244 17 S CA 0.427 58.764 58.200 0.229 0.000 1.058 17 S CB 0.467 63.843 63.200 0.293 0.000 0.783 17 S HN 0.570 nan 8.310 nan 0.000 0.503 18 N N 2.578 121.412 118.700 0.222 0.000 2.263 18 N HA 0.045 4.785 4.740 -0.000 0.000 0.239 18 N C 1.127 176.748 175.510 0.186 0.000 1.317 18 N CA -0.486 52.689 53.050 0.209 0.000 0.909 18 N CB -0.205 38.370 38.487 0.146 0.000 1.171 18 N HN 0.200 nan 8.380 nan 0.000 0.492 19 V N 0.567 120.564 119.914 0.137 0.000 2.255 19 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 19 V C 2.413 178.573 176.094 0.109 0.000 1.051 19 V CA 2.042 64.405 62.300 0.106 0.000 1.018 19 V CB -0.806 31.059 31.823 0.070 0.000 0.641 19 V HN 0.678 nan 8.190 nan 0.000 0.445 20 K N -0.404 120.050 120.400 0.089 0.000 2.103 20 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 20 K C 2.177 178.842 176.600 0.108 0.000 1.048 20 K CA 1.738 58.072 56.287 0.077 0.000 0.930 20 K CB -0.155 32.362 32.500 0.028 0.000 0.716 20 K HN 0.483 nan 8.250 nan 0.000 0.444 21 E N 1.485 121.751 120.200 0.111 0.000 2.028 21 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 21 E C 1.834 178.563 176.600 0.216 0.000 0.988 21 E CA 1.211 57.689 56.400 0.129 0.000 0.799 21 E CB -0.336 29.432 29.700 0.114 0.000 0.755 21 E HN 0.173 nan 8.360 nan 0.000 0.447 22 L N 0.174 121.551 121.223 0.257 0.000 1.990 22 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 22 L C 2.732 179.809 176.870 0.344 0.000 1.072 22 L CA 1.667 56.727 54.840 0.368 0.000 0.755 22 L CB -0.792 41.426 42.059 0.265 0.000 0.889 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 S N -1.414 114.417 115.700 0.219 0.000 2.359 23 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 23 S C 2.100 176.798 174.600 0.163 0.000 1.035 23 S CA 1.471 59.772 58.200 0.167 0.000 1.018 23 S CB -0.364 62.907 63.200 0.119 0.000 0.876 23 S HN 0.515 nan 8.310 nan 0.000 0.448 24 H N 0.983 120.095 119.070 0.069 0.000 2.299 24 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 24 H C 2.256 177.576 175.328 -0.013 0.000 1.078 24 H CA 2.111 58.174 56.048 0.025 0.000 1.323 24 H CB -0.389 29.377 29.762 0.008 0.000 1.381 24 H HN 0.342 nan 8.280 nan 0.000 0.498 25 K N 0.234 120.698 120.400 0.106 0.000 2.057 25 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 25 K C 1.454 177.794 176.600 -0.433 0.000 1.049 25 K CA 1.815 57.984 56.287 -0.197 0.000 0.931 25 K CB -0.425 31.869 32.500 -0.343 0.000 0.714 25 K HN 0.237 nan 8.250 nan 0.000 0.440 26 F N -0.530 119.438 119.950 0.029 0.000 2.678 26 F HA 0.346 4.873 4.527 -0.000 0.000 0.305 26 F C 1.251 177.047 175.800 -0.008 0.000 1.090 26 F CA 0.060 58.070 58.000 0.015 0.000 1.272 26 F CB 0.741 39.763 39.000 0.035 0.000 1.060 26 F HN 0.222 nan 8.300 nan 0.000 0.576 27 G N 2.130 110.981 108.800 0.085 0.000 2.212 27 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 27 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 27 G C 0.470 175.412 174.900 0.069 0.000 1.002 27 G CA 0.541 45.663 45.100 0.036 0.000 0.729 27 G HN 0.528 nan 8.290 nan 0.000 0.517 28 I N 0.109 120.748 120.570 0.114 0.000 2.519 28 I HA 0.502 4.671 4.170 -0.000 0.000 0.287 28 I C -1.722 174.430 176.117 0.060 0.000 1.047 28 I CA -2.241 59.108 61.300 0.081 0.000 1.381 28 I CB 1.167 39.217 38.000 0.082 0.000 1.417 28 I HN -0.112 nan 8.210 nan 0.000 0.540 29 P HA 0.088 nan 4.420 nan 0.000 0.268 29 P C -0.146 177.173 177.300 0.033 0.000 1.208 29 P CA 0.190 63.308 63.100 0.030 0.000 0.777 29 P CB 0.446 32.157 31.700 0.018 0.000 0.875 30 N N 1.010 119.728 118.700 0.031 0.000 2.149 30 N HA -0.180 4.559 4.740 -0.000 0.000 0.188 30 N C 1.409 176.933 175.510 0.023 0.000 1.019 30 N CA 0.959 54.029 53.050 0.033 0.000 0.857 30 N CB -0.545 37.959 38.487 0.029 0.000 0.997 30 N HN 0.288 nan 8.380 nan 0.000 0.426 31 L N -0.048 121.184 121.223 0.015 0.000 2.027 31 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 31 L C 1.830 178.700 176.870 -0.000 0.000 1.074 31 L CA 1.385 56.229 54.840 0.007 0.000 0.745 31 L CB -0.681 41.381 42.059 0.004 0.000 0.898 31 L HN 0.013 nan 8.230 nan 0.000 0.433 32 V N 0.377 120.291 119.914 0.000 0.000 2.392 32 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 32 V C 2.836 178.918 176.094 -0.020 0.000 1.059 32 V CA 1.623 63.916 62.300 -0.012 0.000 1.051 32 V CB -1.798 30.020 31.823 -0.009 0.000 0.658 32 V HN 0.610 nan 8.190 nan 0.000 0.455 33 A N 0.079 122.899 122.820 0.001 0.000 1.877 33 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 33 A C 2.446 180.017 177.584 -0.021 0.000 1.186 33 A CA 2.045 54.084 52.037 0.004 0.000 0.620 33 A CB -0.595 18.435 19.000 0.049 0.000 0.822 33 A HN 0.458 nan 8.150 nan 0.000 0.443 34 R N -0.546 119.950 120.500 -0.007 0.000 2.105 34 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 34 R C 2.366 178.646 176.300 -0.034 0.000 1.135 34 R CA 1.808 57.902 56.100 -0.011 0.000 0.967 34 R CB -0.249 30.052 30.300 0.003 0.000 0.861 34 R HN 0.721 nan 8.270 nan 0.000 0.442 35 Q N -0.058 119.720 119.800 -0.037 0.000 2.119 35 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 35 Q C 2.145 178.099 176.000 -0.077 0.000 0.972 35 Q CA 1.510 57.286 55.803 -0.045 0.000 0.847 35 Q CB -0.037 28.680 28.738 -0.035 0.000 0.903 35 Q HN 0.405 nan 8.270 nan 0.000 0.433 36 I N -0.028 120.476 120.570 -0.110 0.000 2.163 36 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 36 I C 2.113 178.058 176.117 -0.286 0.000 1.085 36 I CA 1.020 62.209 61.300 -0.185 0.000 1.347 36 I CB -0.248 37.626 38.000 -0.209 0.000 1.044 36 I HN 0.059 nan 8.210 nan 0.000 0.408 37 V N 0.977 120.716 119.914 -0.291 0.000 2.427 37 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 37 V C 2.058 178.100 176.094 -0.087 0.000 1.051 37 V CA 1.673 63.814 62.300 -0.265 0.000 1.048 37 V CB -0.913 30.849 31.823 -0.100 0.000 0.666 37 V HN 0.446 nan 8.190 nan 0.000 0.456 38 N N 0.596 119.260 118.700 -0.060 0.000 2.223 38 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 38 N C 1.885 177.385 175.510 -0.017 0.000 1.016 38 N CA 1.691 54.728 53.050 -0.022 0.000 0.863 38 N CB -0.286 38.191 38.487 -0.018 0.000 0.983 38 N HN 0.446 nan 8.380 nan 0.000 0.429 39 S N -0.457 115.220 115.700 -0.039 0.000 2.562 39 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 39 S C 0.870 175.472 174.600 0.002 0.000 0.975 39 S CA -0.253 57.934 58.200 -0.023 0.000 0.918 39 S CB -0.018 63.158 63.200 -0.039 0.000 0.772 39 S HN 0.384 nan 8.310 nan 0.000 0.531 40 C N 2.965 122.275 119.300 0.017 0.000 2.373 40 C HA 0.703 5.163 4.460 -0.000 0.000 0.354 40 C C 1.846 176.908 174.990 0.121 0.000 1.249 40 C CA -0.601 58.483 59.018 0.109 0.000 1.784 40 C CB -0.653 27.233 27.740 0.244 0.000 2.408 40 C HN 0.530 nan 8.230 nan 0.000 0.542 41 A N 4.261 127.147 122.820 0.109 0.000 1.865 41 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 41 A C 2.011 179.648 177.584 0.088 0.000 1.191 41 A CA 1.905 53.991 52.037 0.082 0.000 0.623 41 A CB -0.579 18.460 19.000 0.066 0.000 0.826 41 A HN 0.914 nan 8.150 nan 0.000 0.444 42 Q N -0.995 118.878 119.800 0.121 0.000 2.170 42 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 42 Q C 2.009 178.028 176.000 0.032 0.000 0.976 42 Q CA 1.666 57.499 55.803 0.049 0.000 0.858 42 Q CB -0.782 27.944 28.738 -0.021 0.000 0.907 42 Q HN 0.711 nan 8.270 nan 0.000 0.433 43 C N 0.344 119.719 119.300 0.125 0.000 2.500 43 C HA 0.039 4.499 4.460 -0.000 0.000 0.273 43 C C 0.737 175.778 174.990 0.084 0.000 1.428 43 C CA -0.554 58.539 59.018 0.126 0.000 1.766 43 C CB -0.770 27.127 27.740 0.262 0.000 1.817 43 C HN 0.396 nan 8.230 nan 0.000 0.543 44 Q N 0.565 120.407 119.800 0.070 0.000 2.364 44 Q HA 0.124 4.464 4.340 -0.000 0.000 0.267 44 Q C 0.485 176.508 176.000 0.039 0.000 0.999 44 Q CA 0.767 56.600 55.803 0.051 0.000 0.886 44 Q CB 0.014 28.778 28.738 0.043 0.000 1.243 44 Q HN 0.492 nan 8.270 nan 0.000 0.415 45 Q N 0.375 120.199 119.800 0.039 0.000 2.468 45 Q HA -0.268 4.072 4.340 -0.000 0.000 0.289 45 Q C -0.948 175.076 176.000 0.041 0.000 1.299 45 Q CA 0.997 56.822 55.803 0.036 0.000 0.838 45 Q CB -0.826 27.930 28.738 0.029 0.000 1.195 45 Q HN 0.406 nan 8.270 nan 0.000 0.456 46 K N -0.871 119.557 120.400 0.048 0.000 2.464 46 K HA 0.627 4.947 4.320 -0.000 0.000 0.253 46 K C 0.029 176.677 176.600 0.080 0.000 0.933 46 K CA -0.171 56.148 56.287 0.054 0.000 0.801 46 K CB 1.869 34.383 32.500 0.024 0.000 1.271 46 K HN 0.147 nan 8.250 nan 0.000 0.430 47 G N 0.467 109.337 108.800 0.118 0.000 2.477 47 G HA2 0.478 4.437 3.960 -0.000 0.000 0.304 47 G HA3 0.478 4.437 3.960 -0.000 0.000 0.304 47 G C -0.509 174.480 174.900 0.149 0.000 1.175 47 G CA -0.390 44.795 45.100 0.141 0.000 0.907 47 G HN 0.655 nan 8.290 nan 0.000 0.509 48 E N -0.896 119.369 120.200 0.110 0.000 2.373 48 E HA 0.612 4.962 4.350 -0.000 0.000 0.263 48 E C 0.646 177.211 176.600 -0.057 0.000 1.073 48 E CA -0.144 56.286 56.400 0.051 0.000 0.894 48 E CB 0.869 30.604 29.700 0.059 0.000 1.008 48 E HN 1.218 nan 8.360 nan 0.000 0.420 49 A N 0.490 123.148 122.820 -0.270 0.000 2.249 49 A HA 0.684 5.004 4.320 -0.000 0.000 0.281 49 A C 0.655 177.837 177.584 -0.669 0.000 1.127 49 A CA 0.159 51.728 52.037 -0.779 0.000 0.833 49 A CB -0.015 18.611 19.000 -0.624 0.000 1.140 49 A HN 1.370 nan 8.150 nan 0.000 0.502 50 I N -3.370 116.774 120.570 -0.709 0.000 2.566 50 I HA 0.675 4.845 4.170 -0.000 0.000 0.303 50 I C 0.152 175.959 176.117 -0.515 0.000 0.983 50 I CA -0.369 60.679 61.300 -0.420 0.000 1.235 50 I CB 1.311 39.182 38.000 -0.215 0.000 1.386 50 I HN 0.754 nan 8.210 nan 0.000 0.494 51 H N 2.939 121.939 119.070 -0.117 0.000 2.772 51 H HA 0.514 5.070 4.556 -0.000 0.000 0.222 51 H C 0.439 175.708 175.328 -0.100 0.000 1.135 51 H CA 0.368 56.353 56.048 -0.104 0.000 1.513 51 H CB 0.202 29.910 29.762 -0.090 0.000 1.377 51 H HN 0.735 nan 8.280 nan 0.000 0.524 52 G N -0.448 108.385 108.800 0.054 0.000 2.644 52 G HA2 0.472 4.432 3.960 -0.000 0.000 0.300 52 G HA3 0.472 4.432 3.960 -0.000 0.000 0.300 52 G C -0.836 174.036 174.900 -0.047 0.000 1.395 52 G CA -0.279 44.806 45.100 -0.023 0.000 0.964 52 G HN 0.532 nan 8.290 nan 0.000 0.511 53 Q N 1.725 121.477 119.800 -0.080 0.000 3.027 53 Q HA 0.428 4.768 4.340 -0.000 0.000 0.260 53 Q C 0.989 176.930 176.000 -0.098 0.000 1.379 53 Q CA -0.158 55.595 55.803 -0.083 0.000 1.038 53 Q CB 0.208 28.889 28.738 -0.094 0.000 1.578 53 Q HN 1.840 nan 8.270 nan 0.000 0.571 54 V N -1.506 118.362 119.914 -0.077 0.000 2.588 54 V HA 0.423 4.542 4.120 -0.000 0.000 0.329 54 V C 0.622 176.673 176.094 -0.071 0.000 1.688 54 V CA 1.026 63.281 62.300 -0.075 0.000 1.686 54 V CB -1.428 30.361 31.823 -0.057 0.000 1.383 54 V HN 0.774 nan 8.190 nan 0.000 0.492 55 N N 0.240 118.890 118.700 -0.084 0.000 2.008 55 N HA 0.642 5.381 4.740 -0.000 0.000 0.228 55 N C 0.784 176.238 175.510 -0.094 0.000 1.375 55 N CA 0.379 53.383 53.050 -0.076 0.000 0.856 55 N CB 0.482 38.930 38.487 -0.065 0.000 1.096 55 N HN 1.111 nan 8.380 nan 0.000 0.489 56 A N 0.416 123.163 122.820 -0.121 0.000 2.332 56 A HA 0.643 4.963 4.320 -0.000 0.000 0.258 56 A C 0.719 178.219 177.584 -0.139 0.000 1.087 56 A CA 0.597 52.545 52.037 -0.148 0.000 0.802 56 A CB -0.402 18.480 19.000 -0.197 0.000 1.042 56 A HN 0.993 nan 8.150 nan 0.000 0.489 57 E N 0.161 120.285 120.200 -0.128 0.000 2.373 57 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 57 E C 0.773 177.335 176.600 -0.064 0.000 1.073 57 E CA 0.055 56.407 56.400 -0.081 0.000 0.894 57 E CB 0.310 29.973 29.700 -0.062 0.000 1.008 57 E HN 1.406 nan 8.360 nan 0.000 0.420 58 L N 1.691 122.917 121.223 0.004 0.000 2.187 58 L HA 0.054 4.394 4.340 -0.000 0.000 0.213 58 L C 2.034 179.025 176.870 0.202 0.000 1.100 58 L CA 2.807 57.706 54.840 0.099 0.000 0.765 58 L CB -0.246 41.861 42.059 0.080 0.000 0.904 58 L HN 0.676 nan 8.230 nan 0.000 0.437 59 G N -1.551 107.340 108.800 0.152 0.000 3.284 59 G HA2 0.078 4.038 3.960 -0.000 0.000 0.236 59 G HA3 0.078 4.038 3.960 -0.000 0.000 0.236 59 G C 0.212 175.304 174.900 0.319 0.000 1.158 59 G CA 0.123 45.381 45.100 0.264 0.000 0.774 59 G HN 0.329 nan 8.290 nan 0.000 0.545 60 T N 1.187 115.810 114.554 0.114 0.000 2.728 60 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 60 T C -1.102 173.574 174.700 -0.040 0.000 0.940 60 T CA -0.060 62.099 62.100 0.098 0.000 1.013 60 T CB 0.765 69.604 68.868 -0.048 0.000 0.912 60 T HN 0.268 nan 8.240 nan 0.000 0.484 61 W N 1.820 123.175 121.300 0.092 0.000 2.844 61 W HA 0.526 5.185 4.660 -0.000 0.000 0.340 61 W C -0.011 176.551 176.519 0.072 0.000 1.093 61 W CA -0.862 56.530 57.345 0.078 0.000 1.212 61 W CB 1.433 30.952 29.460 0.099 0.000 1.422 61 W HN 0.439 nan 8.180 nan 0.000 0.515 62 Q N 2.528 122.505 119.800 0.295 0.000 2.365 62 Q HA 0.710 5.050 4.340 -0.000 0.000 0.269 62 Q C -1.024 175.097 176.000 0.201 0.000 1.061 62 Q CA -1.152 54.773 55.803 0.204 0.000 0.816 62 Q CB 3.204 32.045 28.738 0.173 0.000 1.325 62 Q HN 0.503 nan 8.270 nan 0.000 0.446 63 M N 1.681 121.319 119.600 0.063 0.000 2.457 63 M HA 0.478 4.958 4.480 -0.000 0.000 0.300 63 M C -1.987 174.239 176.300 -0.123 0.000 1.141 63 M CA -0.304 55.040 55.300 0.075 0.000 0.901 63 M CB 2.077 34.755 32.600 0.130 0.000 1.687 63 M HN 0.691 nan 8.290 nan 0.000 0.449 64 D N 1.573 122.046 120.400 0.122 0.000 2.665 64 D HA 0.561 5.201 4.640 -0.000 0.000 0.287 64 D C -1.975 174.508 176.300 0.306 0.000 1.266 64 D CA -0.156 53.970 54.000 0.210 0.000 0.830 64 D CB 2.266 43.135 40.800 0.114 0.000 1.356 64 D HN 0.734 nan 8.370 nan 0.000 0.437 65 C N 0.356 119.813 119.300 0.262 0.000 2.455 65 C HA 0.875 5.335 4.460 -0.000 0.000 0.320 65 C C -0.073 174.879 174.990 -0.062 0.000 1.226 65 C CA -0.378 58.662 59.018 0.038 0.000 1.569 65 C CB 1.159 28.878 27.740 -0.035 0.000 2.200 65 C HN 0.518 nan 8.230 nan 0.000 0.491 66 T N 0.919 115.358 114.554 -0.191 0.000 2.901 66 T HA 0.624 4.974 4.350 -0.000 0.000 0.293 66 T C -1.438 173.033 174.700 -0.383 0.000 1.084 66 T CA -0.345 61.656 62.100 -0.165 0.000 1.008 66 T CB 0.828 69.682 68.868 -0.024 0.000 1.170 66 T HN 0.791 nan 8.240 nan 0.000 0.509 67 H N 1.205 120.283 119.070 0.014 0.000 2.622 67 H HA 0.785 5.341 4.556 -0.000 0.000 0.363 67 H C -0.749 174.580 175.328 0.002 0.000 1.151 67 H CA -0.776 55.274 56.048 0.004 0.000 1.184 67 H CB 1.634 31.398 29.762 0.004 0.000 1.643 67 H HN 0.350 nan 8.280 nan 0.000 0.531 68 L N 1.871 123.156 121.223 0.102 0.000 2.562 68 L HA 0.219 4.559 4.340 -0.000 0.000 0.266 68 L C -0.665 176.231 176.870 0.044 0.000 0.949 68 L CA -0.486 54.387 54.840 0.055 0.000 0.879 68 L CB 1.332 43.404 42.059 0.022 0.000 1.278 68 L HN 0.934 nan 8.230 nan 0.000 0.404 69 E N 3.180 123.401 120.200 0.036 0.000 2.269 69 E HA -0.263 4.087 4.350 -0.000 0.000 0.223 69 E C 0.955 177.572 176.600 0.028 0.000 1.244 69 E CA 0.729 57.144 56.400 0.025 0.000 0.713 69 E CB -1.133 28.576 29.700 0.016 0.000 1.178 69 E HN 1.148 nan 8.360 nan 0.000 0.370 70 G N -0.320 108.504 108.800 0.040 0.000 2.166 70 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 70 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 70 G C 0.174 175.106 174.900 0.054 0.000 0.986 70 G CA 1.062 46.186 45.100 0.041 0.000 0.683 70 G HN 0.209 nan 8.290 nan 0.000 0.527 71 K N -0.284 120.149 120.400 0.056 0.000 2.156 71 K HA 0.752 5.072 4.320 -0.000 0.000 0.254 71 K C 0.406 177.028 176.600 0.036 0.000 0.950 71 K CA -0.758 55.551 56.287 0.037 0.000 0.849 71 K CB 1.126 33.633 32.500 0.011 0.000 1.100 71 K HN 0.188 nan 8.250 nan 0.000 0.434 72 I N 4.259 124.826 120.570 -0.005 0.000 2.304 72 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 72 I C -0.311 175.718 176.117 -0.147 0.000 1.018 72 I CA -0.391 60.846 61.300 -0.105 0.000 1.260 72 I CB 0.612 38.566 38.000 -0.077 0.000 1.390 72 I HN 0.317 nan 8.210 nan 0.000 0.475 73 I N 7.373 127.825 120.570 -0.196 0.000 2.339 73 I HA 0.382 4.551 4.170 -0.000 0.000 0.290 73 I C -0.124 175.876 176.117 -0.195 0.000 0.994 73 I CA -0.492 60.710 61.300 -0.162 0.000 1.191 73 I CB 1.782 39.720 38.000 -0.103 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.319 127.730 120.570 -0.266 0.000 2.396 74 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 74 I C -0.843 175.114 176.117 -0.267 0.000 0.999 74 I CA -0.391 60.719 61.300 -0.318 0.000 1.310 74 I CB 1.162 38.815 38.000 -0.578 0.000 1.404 74 I HN 0.245 nan 8.210 nan 0.000 0.496 75 V N 6.868 126.781 119.914 -0.002 0.000 2.709 75 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 75 V C -0.411 175.891 176.094 0.348 0.000 1.062 75 V CA -0.567 61.830 62.300 0.160 0.000 0.901 75 V CB 1.595 33.485 31.823 0.111 0.000 1.003 75 V HN 0.823 nan 8.190 nan 0.000 0.425 76 A N 4.019 127.118 122.820 0.465 0.000 2.356 76 A HA 0.914 5.233 4.320 -0.000 0.000 0.310 76 A C -1.139 176.734 177.584 0.482 0.000 1.075 76 A CA -0.566 51.778 52.037 0.511 0.000 0.746 76 A CB 1.836 21.168 19.000 0.553 0.000 1.221 76 A HN 0.741 nan 8.150 nan 0.000 0.443 77 V N 3.070 123.215 119.914 0.384 0.000 2.448 77 V HA 0.305 4.424 4.120 -0.000 0.000 0.295 77 V C 0.144 176.170 176.094 -0.114 0.000 1.025 77 V CA -0.612 61.777 62.300 0.149 0.000 0.859 77 V CB 1.570 33.420 31.823 0.045 0.000 0.988 77 V HN 0.959 nan 8.190 nan 0.000 0.431 78 H N 4.122 122.756 119.070 -0.726 0.000 3.089 78 H HA 0.186 4.742 4.556 -0.000 0.000 0.262 78 H C 0.780 175.752 175.328 -0.594 0.000 1.160 78 H CA -0.146 55.117 56.048 -1.308 0.000 1.482 78 H CB 1.482 30.269 29.762 -1.624 0.000 1.511 78 H HN 0.541 nan 8.280 nan 0.000 0.483 79 V N 5.300 124.775 119.914 -0.731 0.000 2.282 79 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 79 V C 2.669 178.495 176.094 -0.445 0.000 1.057 79 V CA 2.183 64.222 62.300 -0.435 0.000 1.032 79 V CB -1.005 30.646 31.823 -0.287 0.000 0.645 79 V HN 0.862 nan 8.190 nan 0.000 0.447 80 A N 0.014 122.429 122.820 -0.676 0.000 2.019 80 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 80 A C 2.371 179.820 177.584 -0.225 0.000 1.164 80 A CA 2.271 54.065 52.037 -0.404 0.000 0.644 80 A CB -0.353 18.423 19.000 -0.373 0.000 0.805 80 A HN 0.727 nan 8.150 nan 0.000 0.449 81 S N -3.848 111.741 115.700 -0.184 0.000 2.554 81 S HA 0.422 4.892 4.470 -0.000 0.000 0.227 81 S C 1.384 175.963 174.600 -0.034 0.000 1.050 81 S CA 1.160 59.347 58.200 -0.022 0.000 0.927 81 S CB 0.107 63.356 63.200 0.082 0.000 0.859 81 S HN 1.898 nan 8.310 nan 0.000 0.494 82 G N 1.211 109.957 108.800 -0.089 0.000 2.148 82 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 82 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 82 G C -0.127 174.727 174.900 -0.077 0.000 0.981 82 G CA 0.118 45.155 45.100 -0.105 0.000 0.670 82 G HN 0.681 nan 8.290 nan 0.000 0.528 83 F N 1.891 121.722 119.950 -0.199 0.000 2.529 83 F HA 0.577 5.104 4.527 -0.000 0.000 0.365 83 F C 0.862 176.592 175.800 -0.118 0.000 1.102 83 F CA -0.071 57.804 58.000 -0.207 0.000 1.271 83 F CB 0.361 39.157 39.000 -0.341 0.000 1.120 83 F HN 0.379 nan 8.300 nan 0.000 0.579 84 I N 2.874 123.134 120.570 -0.517 0.000 2.740 84 I HA 0.602 4.771 4.170 -0.000 0.000 0.303 84 I C -1.401 174.642 176.117 -0.123 0.000 1.044 84 I CA -0.779 60.432 61.300 -0.148 0.000 1.064 84 I CB 2.302 40.262 38.000 -0.067 0.000 1.249 84 I HN 0.420 nan 8.210 nan 0.000 0.433 85 E N 3.656 124.000 120.200 0.241 0.000 2.248 85 E HA 0.765 5.115 4.350 -0.000 0.000 0.267 85 E C -1.244 175.598 176.600 0.404 0.000 0.877 85 E CA -0.963 55.644 56.400 0.345 0.000 0.759 85 E CB 2.474 32.452 29.700 0.464 0.000 1.182 85 E HN 0.897 nan 8.360 nan 0.000 0.418 86 A N 2.520 125.528 122.820 0.313 0.000 2.572 86 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 86 A C -1.147 176.500 177.584 0.105 0.000 1.072 86 A CA -0.591 51.550 52.037 0.173 0.000 0.691 86 A CB 2.247 21.297 19.000 0.083 0.000 1.291 86 A HN 0.605 nan 8.150 nan 0.000 0.404 87 E N 0.466 120.620 120.200 -0.077 0.000 2.380 87 E HA 0.490 4.839 4.350 -0.000 0.000 0.281 87 E C -1.830 174.686 176.600 -0.139 0.000 0.999 87 E CA -0.607 55.751 56.400 -0.070 0.000 0.800 87 E CB 2.106 31.783 29.700 -0.038 0.000 1.228 87 E HN 0.523 nan 8.360 nan 0.000 0.436 88 V N 4.766 124.637 119.914 -0.071 0.000 2.488 88 V HA 0.315 4.435 4.120 -0.000 0.000 0.277 88 V C 0.368 176.415 176.094 -0.078 0.000 1.046 88 V CA -0.169 62.087 62.300 -0.074 0.000 0.986 88 V CB 0.442 32.244 31.823 -0.035 0.000 0.989 88 V HN 0.458 nan 8.190 nan 0.000 0.475 89 I N 4.010 124.522 120.570 -0.097 0.000 2.493 89 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 89 I C -1.529 174.560 176.117 -0.048 0.000 0.998 89 I CA -2.304 58.951 61.300 -0.076 0.000 1.137 89 I CB 1.965 39.901 38.000 -0.107 0.000 1.310 89 I HN 0.326 nan 8.210 nan 0.000 0.445 90 P HA -0.120 nan 4.420 nan 0.000 0.214 90 P C -0.084 177.206 177.300 -0.017 0.000 1.163 90 P CA 1.615 64.705 63.100 -0.017 0.000 0.883 90 P CB 0.151 31.844 31.700 -0.012 0.000 0.788 91 Q N -1.516 118.270 119.800 -0.024 0.000 2.433 91 Q HA 0.357 4.697 4.340 -0.000 0.000 0.279 91 Q C -0.241 175.733 176.000 -0.043 0.000 1.105 91 Q CA -0.532 55.258 55.803 -0.023 0.000 0.815 91 Q CB 1.279 30.005 28.738 -0.021 0.000 1.403 91 Q HN -0.040 nan 8.270 nan 0.000 0.435 92 E N 0.886 121.063 120.200 -0.038 0.000 2.705 92 E HA 0.081 4.431 4.350 -0.000 0.000 0.272 92 E C -0.688 175.850 176.600 -0.103 0.000 1.528 92 E CA -0.251 56.104 56.400 -0.076 0.000 1.750 92 E CB -0.067 29.618 29.700 -0.026 0.000 1.439 92 E HN 0.564 nan 8.360 nan 0.000 0.449 93 S N -1.788 113.861 115.700 -0.085 0.000 2.632 93 S HA 0.342 4.812 4.470 -0.000 0.000 0.271 93 S C 1.422 175.967 174.600 -0.093 0.000 1.260 93 S CA -0.429 57.726 58.200 -0.075 0.000 1.010 93 S CB 1.706 64.879 63.200 -0.045 0.000 0.965 93 S HN 0.217 nan 8.310 nan 0.000 0.534 94 G N 1.058 109.814 108.800 -0.074 0.000 2.440 94 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.218 94 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.218 94 G C 1.430 176.319 174.900 -0.018 0.000 1.154 94 G CA 0.926 45.994 45.100 -0.054 0.000 0.767 94 G HN 0.853 nan 8.290 nan 0.000 0.552 95 R N -0.463 120.029 120.500 -0.013 0.000 2.070 95 R HA -0.092 4.248 4.340 -0.000 0.000 0.233 95 R C 2.641 178.949 176.300 0.015 0.000 1.137 95 R CA 1.564 57.666 56.100 0.003 0.000 0.945 95 R CB -0.340 29.958 30.300 -0.004 0.000 0.845 95 R HN 0.192 nan 8.270 nan 0.000 0.430 96 Q N 0.090 119.890 119.800 -0.000 0.000 2.112 96 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 96 Q C 2.111 178.144 176.000 0.054 0.000 0.987 96 Q CA 2.436 58.246 55.803 0.011 0.000 0.858 96 Q CB -0.644 28.079 28.738 -0.026 0.000 0.905 96 Q HN 0.457 nan 8.270 nan 0.000 0.420 97 T N 1.133 115.704 114.554 0.029 0.000 2.674 97 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 97 T C 1.849 176.659 174.700 0.184 0.000 1.039 97 T CA 1.626 63.791 62.100 0.107 0.000 1.150 97 T CB -0.392 68.470 68.868 -0.010 0.000 0.864 97 T HN 0.445 nan 8.240 nan 0.000 0.427 98 A N 1.673 124.563 122.820 0.117 0.000 1.917 98 A HA -0.077 4.242 4.320 -0.000 0.000 0.219 98 A C 2.224 179.865 177.584 0.095 0.000 1.182 98 A CA 1.244 53.345 52.037 0.107 0.000 0.633 98 A CB -0.825 18.218 19.000 0.072 0.000 0.819 98 A HN 0.320 nan 8.150 nan 0.000 0.448 99 L N -1.835 119.444 121.223 0.092 0.000 2.017 99 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 99 L C 2.353 179.302 176.870 0.131 0.000 1.073 99 L CA 1.886 56.776 54.840 0.084 0.000 0.745 99 L CB -1.735 40.370 42.059 0.076 0.000 0.894 99 L HN 0.515 nan 8.230 nan 0.000 0.432 100 F N -0.015 119.953 119.950 0.029 0.000 2.095 100 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 100 F C 2.506 178.329 175.800 0.039 0.000 1.104 100 F CA 1.333 59.358 58.000 0.043 0.000 1.232 100 F CB -0.424 38.615 39.000 0.066 0.000 0.987 100 F HN -0.033 nan 8.300 nan 0.000 0.475 101 L N -0.326 120.911 121.223 0.024 0.000 2.012 101 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 101 L C 2.486 179.282 176.870 -0.123 0.000 1.073 101 L CA 1.681 56.470 54.840 -0.085 0.000 0.748 101 L CB -0.612 41.482 42.059 0.058 0.000 0.891 101 L HN 0.255 nan 8.230 nan 0.000 0.431 102 L N -0.389 120.807 121.223 -0.045 0.000 2.079 102 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 102 L C 2.692 179.510 176.870 -0.086 0.000 1.081 102 L CA 1.418 56.234 54.840 -0.039 0.000 0.752 102 L CB -0.369 41.674 42.059 -0.027 0.000 0.896 102 L HN 0.277 nan 8.230 nan 0.000 0.433 103 K N -0.380 119.951 120.400 -0.116 0.000 2.002 103 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 103 K C 2.039 178.510 176.600 -0.216 0.000 1.048 103 K CA 1.199 57.404 56.287 -0.136 0.000 0.930 103 K CB -0.382 32.060 32.500 -0.097 0.000 0.714 103 K HN 0.064 nan 8.250 nan 0.000 0.438 104 L N 1.252 122.271 121.223 -0.340 0.000 1.990 104 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 104 L C 2.288 178.989 176.870 -0.281 0.000 1.072 104 L CA 1.959 56.580 54.840 -0.365 0.000 0.755 104 L CB -0.653 41.057 42.059 -0.581 0.000 0.889 104 L HN 0.198 nan 8.230 nan 0.000 0.432 105 A N -1.722 120.964 122.820 -0.223 0.000 2.121 105 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 105 A C 2.319 179.838 177.584 -0.109 0.000 1.154 105 A CA 1.385 53.341 52.037 -0.136 0.000 0.679 105 A CB -0.786 18.180 19.000 -0.056 0.000 0.795 105 A HN 0.602 nan 8.150 nan 0.000 0.458 106 S N -1.285 114.331 115.700 -0.140 0.000 2.562 106 S HA 0.084 4.553 4.470 -0.000 0.000 0.221 106 S C 1.616 176.074 174.600 -0.236 0.000 0.975 106 S CA 0.554 58.675 58.200 -0.131 0.000 0.918 106 S CB -0.048 63.092 63.200 -0.101 0.000 0.772 106 S HN 0.646 nan 8.310 nan 0.000 0.531 107 R N -1.168 119.097 120.500 -0.393 0.000 2.243 107 R HA 0.331 4.671 4.340 -0.000 0.000 0.193 107 R C -0.520 175.359 176.300 -0.702 0.000 0.933 107 R CA 0.098 55.762 56.100 -0.726 0.000 1.105 107 R CB 0.302 29.853 30.300 -1.249 0.000 1.169 107 R HN 0.405 nan 8.270 nan 0.000 0.599 108 W N 2.837 124.073 121.300 -0.106 0.000 2.689 108 W HA 0.425 5.085 4.660 -0.000 0.000 0.340 108 W C -2.197 174.302 176.519 -0.034 0.000 1.060 108 W CA -2.628 54.686 57.345 -0.052 0.000 1.218 108 W CB 0.706 30.169 29.460 0.004 0.000 1.410 108 W HN -0.185 nan 8.180 nan 0.000 0.528 109 P HA 0.187 nan 4.420 nan 0.000 0.271 109 P C -0.619 176.852 177.300 0.285 0.000 1.226 109 P CA 0.501 63.724 63.100 0.207 0.000 0.765 109 P CB 0.951 32.759 31.700 0.180 0.000 0.835 110 I N 2.640 123.307 120.570 0.161 0.000 2.439 110 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 110 I C 1.004 177.207 176.117 0.143 0.000 1.021 110 I CA -0.420 60.991 61.300 0.185 0.000 1.091 110 I CB 2.050 40.051 38.000 0.003 0.000 1.242 110 I HN 0.206 nan 8.210 nan 0.000 0.439 111 T N 2.330 117.002 114.554 0.198 0.000 3.004 111 T HA 0.014 4.364 4.350 -0.000 0.000 0.243 111 T C -0.006 174.800 174.700 0.177 0.000 1.020 111 T CA 0.933 63.121 62.100 0.147 0.000 1.145 111 T CB 0.002 68.953 68.868 0.137 0.000 0.876 111 T HN 0.587 nan 8.240 nan 0.000 0.449 112 H N 0.124 119.258 119.070 0.106 0.000 2.782 112 H HA 0.629 5.185 4.556 -0.000 0.000 0.347 112 H C -1.604 173.793 175.328 0.114 0.000 1.038 112 H CA -0.792 55.299 56.048 0.073 0.000 1.255 112 H CB 0.873 30.659 29.762 0.039 0.000 1.623 112 H HN 0.049 nan 8.280 nan 0.000 0.525 113 L N 5.618 126.612 121.223 -0.382 0.000 2.343 113 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 113 L C -1.318 175.305 176.870 -0.411 0.000 0.996 113 L CA -0.753 53.954 54.840 -0.223 0.000 0.831 113 L CB 0.883 42.871 42.059 -0.118 0.000 1.232 113 L HN 0.844 nan 8.230 nan 0.000 0.413 114 H N 2.645 121.535 119.070 -0.301 0.000 2.505 114 H HA 0.612 5.168 4.556 -0.000 0.000 0.338 114 H C -0.450 174.771 175.328 -0.179 0.000 1.057 114 H CA -0.045 55.837 56.048 -0.277 0.000 1.202 114 H CB 1.551 31.269 29.762 -0.073 0.000 1.466 114 H HN 0.685 nan 8.280 nan 0.000 0.499 115 T N 0.919 115.136 114.554 -0.563 0.000 2.838 115 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 115 T C -0.210 174.339 174.700 -0.252 0.000 1.113 115 T CA -0.991 60.845 62.100 -0.439 0.000 1.008 115 T CB 1.481 69.882 68.868 -0.778 0.000 1.259 115 T HN 0.537 nan 8.240 nan 0.000 0.520 116 D N 0.229 120.586 120.400 -0.072 0.000 2.376 116 D HA 0.192 4.832 4.640 -0.000 0.000 0.268 116 D C 0.343 176.768 176.300 0.207 0.000 1.252 116 D CA -0.587 53.485 54.000 0.120 0.000 1.041 116 D CB -0.171 40.733 40.800 0.173 0.000 1.109 116 D HN 0.611 nan 8.370 nan 0.000 0.552 117 N N -1.886 116.930 118.700 0.193 0.000 2.314 117 N HA 0.240 4.979 4.740 -0.000 0.000 0.200 117 N C 0.318 175.908 175.510 0.133 0.000 1.135 117 N CA -0.061 53.069 53.050 0.134 0.000 0.835 117 N CB 0.496 39.023 38.487 0.067 0.000 0.989 117 N HN 0.536 nan 8.380 nan 0.000 0.478 118 G N 0.333 109.292 108.800 0.264 0.000 2.187 118 G HA2 0.097 4.057 3.960 -0.000 0.000 0.239 118 G HA3 0.097 4.057 3.960 -0.000 0.000 0.239 118 G C 1.197 176.139 174.900 0.070 0.000 1.200 118 G CA 0.165 45.380 45.100 0.192 0.000 0.888 118 G HN 0.266 nan 8.290 nan 0.000 0.482 119 A N 3.084 125.898 122.820 -0.010 0.000 1.940 119 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 119 A C 2.414 179.952 177.584 -0.077 0.000 1.190 119 A CA 2.197 54.205 52.037 -0.049 0.000 0.647 119 A CB -0.444 18.528 19.000 -0.047 0.000 0.821 119 A HN 0.875 nan 8.150 nan 0.000 0.457 120 N N -0.793 117.812 118.700 -0.159 0.000 2.166 120 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 120 N C 1.352 176.757 175.510 -0.174 0.000 1.019 120 N CA 1.803 54.712 53.050 -0.235 0.000 0.856 120 N CB -0.765 37.476 38.487 -0.410 0.000 0.993 120 N HN 0.436 nan 8.380 nan 0.000 0.426 121 F N 1.617 121.613 119.950 0.077 0.000 2.293 121 F HA 0.066 4.592 4.527 -0.000 0.000 0.297 121 F C 2.502 178.410 175.800 0.181 0.000 1.089 121 F CA 1.370 59.471 58.000 0.167 0.000 1.377 121 F CB -0.938 38.197 39.000 0.225 0.000 1.051 121 F HN 0.180 nan 8.300 nan 0.000 0.511 122 T N -2.438 112.166 114.554 0.084 0.000 3.129 122 T HA 0.082 4.432 4.350 -0.000 0.000 0.251 122 T C 1.006 175.652 174.700 -0.091 0.000 1.117 122 T CA 0.241 62.175 62.100 -0.276 0.000 1.034 122 T CB -0.905 67.658 68.868 -0.508 0.000 0.968 122 T HN 0.158 nan 8.240 nan 0.000 0.526 123 S N 0.713 116.414 115.700 0.001 0.000 2.587 123 S HA 0.085 4.555 4.470 -0.000 0.000 0.260 123 S C 1.316 175.937 174.600 0.035 0.000 1.353 123 S CA -0.259 57.942 58.200 0.002 0.000 0.995 123 S CB 0.992 64.191 63.200 -0.002 0.000 0.912 123 S HN 0.269 nan 8.310 nan 0.000 0.568 124 Q N 0.705 120.517 119.800 0.021 0.000 2.083 124 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 124 Q C 1.837 177.869 176.000 0.054 0.000 0.969 124 Q CA 2.112 57.934 55.803 0.031 0.000 0.838 124 Q CB -0.614 28.129 28.738 0.008 0.000 0.900 124 Q HN 0.889 nan 8.270 nan 0.000 0.436 125 E N -0.763 119.463 120.200 0.044 0.000 2.097 125 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 125 E C 1.944 178.598 176.600 0.090 0.000 1.000 125 E CA 1.612 58.043 56.400 0.052 0.000 0.804 125 E CB -0.278 29.442 29.700 0.033 0.000 0.740 125 E HN 0.190 nan 8.360 nan 0.000 0.454 126 V N 0.983 120.964 119.914 0.111 0.000 2.307 126 V HA -0.245 3.874 4.120 -0.000 0.000 0.245 126 V C 2.049 178.255 176.094 0.187 0.000 1.045 126 V CA 1.679 64.076 62.300 0.160 0.000 1.024 126 V CB -0.392 31.556 31.823 0.208 0.000 0.651 126 V HN 0.206 nan 8.190 nan 0.000 0.449 127 K N -0.808 119.703 120.400 0.186 0.000 2.074 127 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 127 K C 2.236 178.976 176.600 0.232 0.000 1.048 127 K CA 1.520 57.930 56.287 0.204 0.000 0.926 127 K CB -0.273 32.324 32.500 0.161 0.000 0.713 127 K HN 0.276 nan 8.250 nan 0.000 0.444 128 M N 0.459 120.178 119.600 0.198 0.000 2.065 128 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 128 M C 2.362 178.883 176.300 0.368 0.000 1.069 128 M CA 1.404 56.858 55.300 0.258 0.000 1.110 128 M CB -0.936 31.756 32.600 0.152 0.000 1.328 128 M HN -0.062 nan 8.290 nan 0.000 0.405 129 V N 0.504 120.568 119.914 0.251 0.000 2.287 129 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 129 V C 2.687 178.942 176.094 0.269 0.000 1.053 129 V CA 1.952 64.397 62.300 0.243 0.000 1.027 129 V CB -1.448 30.465 31.823 0.150 0.000 0.646 129 V HN 0.519 nan 8.190 nan 0.000 0.447 130 A N -0.833 122.122 122.820 0.226 0.000 1.883 130 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 130 A C 1.972 179.674 177.584 0.198 0.000 1.186 130 A CA 2.276 54.419 52.037 0.177 0.000 0.624 130 A CB -1.015 18.082 19.000 0.161 0.000 0.822 130 A HN 0.778 nan 8.150 nan 0.000 0.444 131 W N -0.981 120.391 121.300 0.121 0.000 2.355 131 W HA -0.171 4.488 4.660 -0.000 0.000 0.309 131 W C 2.021 178.616 176.519 0.128 0.000 1.206 131 W CA 1.786 59.196 57.345 0.109 0.000 1.284 131 W CB -0.592 28.935 29.460 0.112 0.000 1.145 131 W HN 0.465 nan 8.180 nan 0.000 0.502 132 W N 0.701 121.936 121.300 -0.108 0.000 2.355 132 W HA -0.158 4.501 4.660 -0.000 0.000 0.309 132 W C 2.006 178.303 176.519 -0.370 0.000 1.206 132 W CA 2.401 59.495 57.345 -0.418 0.000 1.284 132 W CB -0.668 28.778 29.460 -0.023 0.000 1.145 132 W HN -0.162 nan 8.180 nan 0.000 0.502 133 I N 0.700 121.240 120.570 -0.051 0.000 2.761 133 I HA 0.121 4.291 4.170 -0.000 0.000 0.261 133 I C 1.593 177.558 176.117 -0.252 0.000 1.198 133 I CA 1.512 62.703 61.300 -0.181 0.000 1.482 133 I CB -0.730 37.291 38.000 0.035 0.000 1.100 133 I HN 0.203 nan 8.210 nan 0.000 0.445 134 G N 1.682 110.343 108.800 -0.231 0.000 2.452 134 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.275 134 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.275 134 G C -0.151 174.706 174.900 -0.071 0.000 1.131 134 G CA -0.356 44.630 45.100 -0.191 0.000 1.031 134 G HN 0.257 nan 8.290 nan 0.000 0.511 135 I N -0.051 120.510 120.570 -0.016 0.000 2.433 135 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 135 I C 0.551 176.678 176.117 0.018 0.000 1.001 135 I CA -0.885 60.422 61.300 0.012 0.000 1.119 135 I CB 1.948 39.957 38.000 0.014 0.000 1.289 135 I HN 0.302 nan 8.210 nan 0.000 0.438 136 E N 6.548 126.761 120.200 0.023 0.000 2.257 136 E HA 0.133 4.483 4.350 -0.000 0.000 0.278 136 E C -0.848 175.663 176.600 -0.147 0.000 1.049 136 E CA -0.342 56.062 56.400 0.008 0.000 0.876 136 E CB 0.736 30.499 29.700 0.106 0.000 1.035 136 E HN 0.501 nan 8.360 nan 0.000 0.419 137 Q N 2.163 121.856 119.800 -0.177 0.000 2.235 137 Q HA 0.359 4.699 4.340 -0.000 0.000 0.250 137 Q C -1.012 174.661 176.000 -0.545 0.000 0.909 137 Q CA -0.457 55.090 55.803 -0.427 0.000 0.910 137 Q CB 1.999 30.503 28.738 -0.391 0.000 1.223 137 Q HN 0.367 nan 8.270 nan 0.000 0.432 138 S N 1.753 117.001 115.700 -0.754 0.000 2.571 138 S HA 0.592 5.061 4.470 -0.000 0.000 0.284 138 S C -1.405 172.586 174.600 -1.016 0.000 1.128 138 S CA -0.632 57.247 58.200 -0.535 0.000 0.970 138 S CB 0.638 63.937 63.200 0.164 0.000 1.039 138 S HN 0.360 nan 8.310 nan 0.000 0.485 139 F N 1.859 121.628 119.950 -0.301 0.000 2.467 139 F HA 0.669 5.195 4.527 -0.000 0.000 0.336 139 F C 1.184 176.792 175.800 -0.321 0.000 1.123 139 F CA -0.039 57.747 58.000 -0.357 0.000 0.964 139 F CB 1.134 40.053 39.000 -0.135 0.000 1.136 139 F HN 0.894 nan 8.300 nan 0.000 0.447 140 G N 1.233 109.907 108.800 -0.209 0.000 2.582 140 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.288 140 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.288 140 G C -0.313 174.539 174.900 -0.080 0.000 1.247 140 G CA -0.376 44.730 45.100 0.010 0.000 0.972 140 G HN 1.134 nan 8.290 nan 0.000 0.557 141 V N 0.159 120.171 119.914 0.164 0.000 2.843 141 V HA 0.533 4.653 4.120 -0.000 0.000 0.305 141 V C -1.059 175.076 176.094 0.068 0.000 1.065 141 V CA -0.532 61.865 62.300 0.163 0.000 1.116 141 V CB 0.631 32.568 31.823 0.189 0.000 0.968 141 V HN 0.919 nan 8.190 nan 0.000 0.487 142 P HA 0.488 nan 4.420 nan 0.000 0.290 142 P C -1.552 175.713 177.300 -0.058 0.000 1.275 142 P CA -0.502 62.642 63.100 0.072 0.000 0.841 142 P CB 0.835 32.567 31.700 0.053 0.000 1.042 143 Y N 0.097 120.386 120.300 -0.018 0.000 2.352 143 Y HA 0.245 4.795 4.550 -0.000 0.000 0.326 143 Y C 1.394 177.210 175.900 -0.140 0.000 1.166 143 Y CA -0.455 57.538 58.100 -0.178 0.000 1.182 143 Y CB 0.522 38.917 38.460 -0.109 0.000 1.216 143 Y HN 0.281 nan 8.280 nan 0.000 0.474 144 N N 3.089 121.757 118.700 -0.052 0.000 2.329 144 N HA 0.027 4.767 4.740 -0.000 0.000 0.237 144 N C -2.534 172.970 175.510 -0.011 0.000 1.258 144 N CA -0.861 52.156 53.050 -0.055 0.000 0.866 144 N CB 0.054 38.472 38.487 -0.115 0.000 1.102 144 N HN 0.304 nan 8.380 nan 0.000 0.440 145 P HA 0.126 nan 4.420 nan 0.000 0.272 145 P C 0.126 177.406 177.300 -0.033 0.000 1.223 145 P CA 0.498 63.587 63.100 -0.019 0.000 0.784 145 P CB 0.150 31.837 31.700 -0.022 0.000 0.923 146 Q N -0.071 119.708 119.800 -0.034 0.000 2.450 146 Q HA -0.253 4.087 4.340 -0.000 0.000 0.255 146 Q C 0.632 176.601 176.000 -0.051 0.000 1.003 146 Q CA 1.927 57.704 55.803 -0.042 0.000 1.097 146 Q CB -3.341 25.373 28.738 -0.040 0.000 1.544 146 Q HN 0.717 nan 8.270 nan 0.000 0.531 147 S N -2.829 112.842 115.700 -0.047 0.000 2.820 147 S HA 0.343 4.813 4.470 -0.000 0.000 0.265 147 S C 0.364 174.940 174.600 -0.041 0.000 1.043 147 S CA 0.709 58.882 58.200 -0.045 0.000 1.245 147 S CB 0.393 63.564 63.200 -0.048 0.000 1.187 147 S HN 1.379 nan 8.310 nan 0.000 0.673 148 Q N 2.061 121.802 119.800 -0.098 0.000 2.289 148 Q HA 0.486 4.826 4.340 -0.000 0.000 0.273 148 Q C 1.060 176.876 176.000 -0.307 0.000 1.029 148 Q CA 1.510 57.114 55.803 -0.333 0.000 0.896 148 Q CB -0.040 28.520 28.738 -0.296 0.000 1.182 148 Q HN 0.989 nan 8.270 nan 0.000 0.385 149 G N 2.636 111.196 108.800 -0.400 0.000 2.176 149 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 149 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 149 G C 0.445 175.295 174.900 -0.083 0.000 1.024 149 G CA 0.192 45.165 45.100 -0.212 0.000 0.755 149 G HN 0.585 nan 8.290 nan 0.000 0.507 150 V N -0.048 119.838 119.914 -0.047 0.000 2.307 150 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 150 V C 2.948 179.059 176.094 0.027 0.000 1.045 150 V CA 2.287 64.582 62.300 -0.009 0.000 1.024 150 V CB -0.643 31.169 31.823 -0.019 0.000 0.651 150 V HN 0.471 nan 8.190 nan 0.000 0.449 151 V N 0.009 119.951 119.914 0.046 0.000 2.255 151 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 151 V C 2.416 178.549 176.094 0.065 0.000 1.051 151 V CA 2.232 64.575 62.300 0.072 0.000 1.018 151 V CB -1.070 30.806 31.823 0.087 0.000 0.641 151 V HN 0.490 nan 8.190 nan 0.000 0.445 152 E N 0.993 121.219 120.200 0.043 0.000 2.070 152 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 152 E C 2.285 178.906 176.600 0.036 0.000 1.004 152 E CA 1.815 58.235 56.400 0.034 0.000 0.805 152 E CB -0.753 28.949 29.700 0.003 0.000 0.744 152 E HN 0.617 nan 8.360 nan 0.000 0.451 153 A N 0.611 123.452 122.820 0.035 0.000 1.883 153 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 153 A C 2.126 179.809 177.584 0.165 0.000 1.186 153 A CA 1.758 53.833 52.037 0.063 0.000 0.624 153 A CB -0.409 18.652 19.000 0.101 0.000 0.822 153 A HN 0.141 nan 8.150 nan 0.000 0.444 154 M N -0.020 119.687 119.600 0.177 0.000 2.159 154 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 154 M C 1.723 178.093 176.300 0.116 0.000 1.063 154 M CA 1.228 56.636 55.300 0.180 0.000 1.110 154 M CB -1.618 31.040 32.600 0.098 0.000 1.374 154 M HN 0.419 nan 8.290 nan 0.000 0.411 155 N N 0.221 118.973 118.700 0.086 0.000 2.037 155 N HA -0.235 4.504 4.740 -0.000 0.000 0.196 155 N C 1.604 177.140 175.510 0.042 0.000 1.034 155 N CA 1.905 54.991 53.050 0.060 0.000 0.861 155 N CB -0.883 37.641 38.487 0.061 0.000 1.039 155 N HN 0.544 nan 8.380 nan 0.000 0.427 156 H N 0.428 119.457 119.070 -0.069 0.000 2.267 156 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 156 H C 1.941 177.181 175.328 -0.146 0.000 1.080 156 H CA 2.005 57.965 56.048 -0.146 0.000 1.278 156 H CB -0.324 29.282 29.762 -0.260 0.000 1.365 156 H HN 0.352 nan 8.280 nan 0.000 0.489 157 H N -0.529 118.477 119.070 -0.106 0.000 2.387 157 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 157 H C 2.419 177.656 175.328 -0.151 0.000 1.099 157 H CA 1.373 57.322 56.048 -0.166 0.000 1.315 157 H CB -0.411 29.320 29.762 -0.051 0.000 1.380 157 H HN 0.368 nan 8.280 nan 0.000 0.513 158 L N 1.528 122.763 121.223 0.019 0.000 2.046 158 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 158 L C 2.170 179.012 176.870 -0.047 0.000 1.077 158 L CA 1.692 56.527 54.840 -0.008 0.000 0.747 158 L CB -0.353 41.712 42.059 0.010 0.000 0.896 158 L HN -0.034 nan 8.230 nan 0.000 0.432 159 K N -0.672 119.680 120.400 -0.081 0.000 2.057 159 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 159 K C 1.965 178.490 176.600 -0.125 0.000 1.049 159 K CA 1.362 57.595 56.287 -0.090 0.000 0.931 159 K CB -0.231 32.218 32.500 -0.085 0.000 0.714 159 K HN 0.316 nan 8.250 nan 0.000 0.440 160 N N 0.916 119.490 118.700 -0.210 0.000 2.104 160 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 160 N C 1.805 177.246 175.510 -0.116 0.000 1.024 160 N CA 1.250 54.187 53.050 -0.187 0.000 0.853 160 N CB -0.191 38.148 38.487 -0.246 0.000 1.008 160 N HN 0.139 nan 8.380 nan 0.000 0.424 161 Q N 0.846 120.595 119.800 -0.085 0.000 2.046 161 Q HA 0.085 4.424 4.340 -0.000 0.000 0.200 161 Q C 2.009 177.971 176.000 -0.063 0.000 0.975 161 Q CA 1.163 56.928 55.803 -0.063 0.000 0.836 161 Q CB -0.427 28.296 28.738 -0.024 0.000 0.896 161 Q HN 0.427 nan 8.270 nan 0.000 0.428 162 I N -0.052 120.491 120.570 -0.045 0.000 2.248 162 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 162 I C 2.415 178.503 176.117 -0.048 0.000 1.107 162 I CA 1.425 62.706 61.300 -0.031 0.000 1.373 162 I CB -0.515 37.472 38.000 -0.021 0.000 1.055 162 I HN 0.249 nan 8.210 nan 0.000 0.418 163 S N 0.831 116.489 115.700 -0.069 0.000 2.368 163 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 163 S C 2.169 176.705 174.600 -0.106 0.000 1.030 163 S CA 1.226 59.382 58.200 -0.072 0.000 0.999 163 S CB -0.156 63.000 63.200 -0.073 0.000 0.844 163 S HN 0.339 nan 8.310 nan 0.000 0.459 164 R N 0.749 121.142 120.500 -0.180 0.000 2.127 164 R HA 0.006 4.346 4.340 -0.000 0.000 0.238 164 R C 1.956 178.064 176.300 -0.319 0.000 1.134 164 R CA 1.649 57.526 56.100 -0.372 0.000 0.975 164 R CB -0.445 29.485 30.300 -0.618 0.000 0.865 164 R HN 0.704 nan 8.270 nan 0.000 0.447 165 I N -2.464 118.023 120.570 -0.138 0.000 3.936 165 I HA 0.239 4.409 4.170 -0.000 0.000 0.330 165 I C 1.505 177.624 176.117 0.004 0.000 1.509 165 I CA -0.368 60.927 61.300 -0.008 0.000 1.126 165 I CB 0.430 38.460 38.000 0.051 0.000 1.115 165 I HN -0.197 nan 8.210 nan 0.000 0.424 166 R N 3.486 123.975 120.500 -0.017 0.000 2.094 166 R HA -0.204 4.135 4.340 -0.000 0.000 0.239 166 R C 1.513 177.816 176.300 0.005 0.000 1.137 166 R CA 2.533 58.629 56.100 -0.007 0.000 0.943 166 R CB -0.541 29.750 30.300 -0.014 0.000 0.850 166 R HN 0.811 nan 8.270 nan 0.000 0.433 167 E N 0.010 120.216 120.200 0.010 0.000 2.320 167 E HA 0.001 4.351 4.350 -0.000 0.000 0.189 167 E C 0.785 177.393 176.600 0.013 0.000 1.100 167 E CA -0.005 56.402 56.400 0.012 0.000 1.009 167 E CB 0.079 29.786 29.700 0.012 0.000 1.145 167 E HN 0.375 nan 8.360 nan 0.000 0.454 168 Q N 0.272 120.082 119.800 0.016 0.000 2.384 168 Q HA 0.266 4.605 4.340 -0.000 0.000 0.207 168 Q C 0.171 176.177 176.000 0.010 0.000 0.904 168 Q CA 0.406 56.217 55.803 0.012 0.000 0.933 168 Q CB 1.036 29.783 28.738 0.016 0.000 1.077 168 Q HN 0.403 nan 8.270 nan 0.000 0.522 169 A N -0.269 122.558 122.820 0.012 0.000 2.606 169 A HA 0.433 4.753 4.320 -0.000 0.000 0.293 169 A C -0.491 177.099 177.584 0.010 0.000 1.082 169 A CA -0.731 51.313 52.037 0.011 0.000 0.685 169 A CB 1.114 20.123 19.000 0.016 0.000 1.284 169 A HN -0.072 nan 8.150 nan 0.000 0.408 170 N N 0.327 119.032 118.700 0.008 0.000 2.178 170 N HA 0.011 4.751 4.740 -0.000 0.000 0.189 170 N C 1.077 176.591 175.510 0.008 0.000 1.048 170 N CA 1.942 54.996 53.050 0.007 0.000 0.855 170 N CB -0.592 37.898 38.487 0.006 0.000 1.028 170 N HN 0.923 nan 8.380 nan 0.000 0.441 171 T N -0.364 114.195 114.554 0.008 0.000 2.926 171 T HA 0.206 4.556 4.350 -0.000 0.000 0.307 171 T C 1.709 176.415 174.700 0.010 0.000 1.059 171 T CA -0.273 61.832 62.100 0.008 0.000 1.122 171 T CB 0.692 69.565 68.868 0.009 0.000 0.972 171 T HN 0.054 nan 8.240 nan 0.000 0.545 172 I N 0.999 121.574 120.570 0.008 0.000 2.439 172 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 172 I C 2.495 178.617 176.117 0.009 0.000 1.139 172 I CA 0.914 62.219 61.300 0.007 0.000 1.438 172 I CB -0.337 37.666 38.000 0.004 0.000 1.085 172 I HN 0.733 nan 8.210 nan 0.000 0.427 173 E N 0.562 120.766 120.200 0.008 0.000 2.086 173 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 173 E C 2.091 178.703 176.600 0.021 0.000 1.012 173 E CA 2.160 58.567 56.400 0.011 0.000 0.812 173 E CB -0.356 29.350 29.700 0.011 0.000 0.743 173 E HN 0.359 nan 8.360 nan 0.000 0.453 174 T N 0.130 114.696 114.554 0.020 0.000 2.809 174 T HA -0.051 4.298 4.350 -0.000 0.000 0.260 174 T C 1.796 176.515 174.700 0.033 0.000 1.039 174 T CA 0.652 62.768 62.100 0.026 0.000 1.141 174 T CB -0.210 68.670 68.868 0.021 0.000 0.869 174 T HN 0.014 nan 8.240 nan 0.000 0.437 175 I N 1.359 121.946 120.570 0.027 0.000 2.286 175 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 175 I C 2.261 178.402 176.117 0.039 0.000 1.115 175 I CA 0.843 62.162 61.300 0.031 0.000 1.392 175 I CB -0.448 37.563 38.000 0.020 0.000 1.065 175 I HN 0.028 nan 8.210 nan 0.000 0.418 176 V N 0.526 120.460 119.914 0.033 0.000 2.233 176 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 176 V C 2.498 178.630 176.094 0.062 0.000 1.050 176 V CA 2.200 64.521 62.300 0.036 0.000 1.010 176 V CB -0.739 31.097 31.823 0.022 0.000 0.637 176 V HN 0.372 nan 8.190 nan 0.000 0.444 177 L N -1.221 120.044 121.223 0.070 0.000 2.081 177 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 177 L C 2.527 179.470 176.870 0.122 0.000 1.080 177 L CA 1.818 56.715 54.840 0.097 0.000 0.754 177 L CB -0.563 41.547 42.059 0.084 0.000 0.893 177 L HN 0.344 nan 8.230 nan 0.000 0.433 178 M N -0.641 119.023 119.600 0.107 0.000 2.099 178 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 178 M C 2.582 178.992 176.300 0.183 0.000 1.067 178 M CA 1.846 57.233 55.300 0.145 0.000 1.124 178 M CB -0.475 32.192 32.600 0.112 0.000 1.353 178 M HN 0.305 nan 8.290 nan 0.000 0.410 179 A N -0.078 122.814 122.820 0.120 0.000 1.908 179 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 179 A C 2.249 179.886 177.584 0.089 0.000 1.181 179 A CA 1.767 53.860 52.037 0.093 0.000 0.627 179 A CB -1.119 17.909 19.000 0.046 0.000 0.818 179 A HN 0.294 nan 8.150 nan 0.000 0.445 180 V N -0.292 119.676 119.914 0.090 0.000 2.287 180 V HA -0.330 3.789 4.120 -0.000 0.000 0.248 180 V C 2.488 178.640 176.094 0.097 0.000 1.053 180 V CA 2.651 64.987 62.300 0.059 0.000 1.027 180 V CB -1.057 30.812 31.823 0.076 0.000 0.646 180 V HN 0.881 nan 8.190 nan 0.000 0.447 181 H N -0.503 118.632 119.070 0.109 0.000 2.319 181 H HA -0.221 4.334 4.556 -0.000 0.000 0.299 181 H C 2.256 177.692 175.328 0.180 0.000 1.092 181 H CA 2.536 58.694 56.048 0.183 0.000 1.302 181 H CB -0.543 29.289 29.762 0.117 0.000 1.373 181 H HN 0.455 nan 8.280 nan 0.000 0.497 182 C N 0.339 119.690 119.300 0.085 0.000 2.432 182 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 182 C C 2.873 177.841 174.990 -0.037 0.000 1.249 182 C CA 1.303 60.336 59.018 0.025 0.000 1.725 182 C CB -0.976 26.849 27.740 0.142 0.000 2.028 182 C HN 0.651 nan 8.230 nan 0.000 0.477 183 M N 0.815 120.390 119.600 -0.042 0.000 2.296 183 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 183 M C 1.473 177.667 176.300 -0.177 0.000 1.064 183 M CA 1.285 56.526 55.300 -0.099 0.000 1.109 183 M CB -0.522 32.016 32.600 -0.103 0.000 1.396 183 M HN 0.463 nan 8.290 nan 0.000 0.430 184 N N -0.619 117.947 118.700 -0.223 0.000 2.409 184 N HA 0.075 4.814 4.740 -0.000 0.000 0.174 184 N C 0.925 176.111 175.510 -0.540 0.000 1.037 184 N CA 1.009 53.814 53.050 -0.408 0.000 0.898 184 N CB 0.271 38.429 38.487 -0.549 0.000 1.010 184 N HN 0.273 nan 8.380 nan 0.000 0.445 185 F N -0.025 119.781 119.950 -0.239 0.000 2.789 185 F HA 0.321 4.848 4.527 -0.000 0.000 0.320 185 F C 1.344 177.009 175.800 -0.226 0.000 1.079 185 F CA 0.030 57.877 58.000 -0.255 0.000 1.205 185 F CB 0.752 39.484 39.000 -0.446 0.000 1.046 185 F HN -0.235 nan 8.300 nan 0.000 0.586 186 K N 1.053 121.421 120.400 -0.053 0.000 2.374 186 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 186 K C 0.134 176.758 176.600 0.039 0.000 1.040 186 K CA 0.084 56.360 56.287 -0.018 0.000 1.085 186 K CB 0.582 33.066 32.500 -0.027 0.000 0.873 186 K HN 0.305 nan 8.250 nan 0.000 0.539 187 R N 0.380 120.890 120.500 0.018 0.000 2.750 187 R HA 0.587 4.926 4.340 -0.000 0.000 0.281 187 R C -0.768 175.567 176.300 0.058 0.000 0.972 187 R CA -0.926 55.208 56.100 0.056 0.000 0.912 187 R CB 2.009 32.338 30.300 0.048 0.000 1.187 187 R HN -0.108 nan 8.270 nan 0.000 0.464 188 R N 1.233 121.774 120.500 0.068 0.000 2.651 188 R HA 0.730 5.070 4.340 -0.000 0.000 0.278 188 R C -1.144 175.097 176.300 -0.098 0.000 1.010 188 R CA -0.162 55.926 56.100 -0.019 0.000 0.896 188 R CB 2.240 32.488 30.300 -0.087 0.000 1.211 188 R HN 0.961 nan 8.270 nan 0.000 0.456 189 G N 0.728 109.317 108.800 -0.351 0.000 2.399 189 G HA2 0.452 4.411 3.960 -0.000 0.000 0.256 189 G HA3 0.452 4.411 3.960 -0.000 0.000 0.256 189 G C 0.032 174.498 174.900 -0.723 0.000 1.236 189 G CA -0.065 44.706 45.100 -0.550 0.000 0.914 189 G HN 1.343 nan 8.290 nan 0.000 0.482 190 G N -0.446 107.946 108.800 -0.680 0.000 2.575 190 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.267 190 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.267 190 G C 1.518 176.301 174.900 -0.195 0.000 1.264 190 G CA 1.360 46.249 45.100 -0.352 0.000 0.935 190 G HN 2.107 nan 8.290 nan 0.000 0.568 191 I N -1.512 118.981 120.570 -0.127 0.000 2.068 191 I HA -0.026 4.144 4.170 -0.000 0.000 0.238 191 I C 2.207 178.274 176.117 -0.083 0.000 1.046 191 I CA 2.796 64.044 61.300 -0.086 0.000 1.306 191 I CB -0.867 37.093 38.000 -0.066 0.000 1.023 191 I HN 0.973 nan 8.210 nan 0.000 0.399 192 G N -0.517 108.228 108.800 -0.091 0.000 3.337 192 G HA2 0.135 4.095 3.960 -0.000 0.000 0.246 192 G HA3 0.135 4.095 3.960 -0.000 0.000 0.246 192 G C -0.080 174.764 174.900 -0.093 0.000 1.131 192 G CA 0.268 45.323 45.100 -0.076 0.000 0.773 192 G HN 0.559 nan 8.290 nan 0.000 0.544 193 D N 0.182 120.505 120.400 -0.130 0.000 2.697 193 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 193 D C 0.716 176.912 176.300 -0.174 0.000 1.152 193 D CA 0.978 54.886 54.000 -0.153 0.000 0.666 193 D CB -1.058 39.684 40.800 -0.097 0.000 1.037 193 D HN 0.630 nan 8.370 nan 0.000 0.423 194 M N -2.551 116.944 119.600 -0.175 0.000 2.761 194 M HA 0.591 5.071 4.480 -0.000 0.000 0.305 194 M C 0.552 176.776 176.300 -0.128 0.000 1.235 194 M CA -0.973 54.231 55.300 -0.159 0.000 0.850 194 M CB 1.650 34.178 32.600 -0.120 0.000 1.744 194 M HN -0.023 nan 8.290 nan 0.000 0.480 195 T N -2.525 111.959 114.554 -0.117 0.000 2.904 195 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 195 T C -2.248 172.402 174.700 -0.082 0.000 1.018 195 T CA -1.456 60.588 62.100 -0.092 0.000 1.075 195 T CB 0.618 69.403 68.868 -0.138 0.000 0.986 195 T HN 0.445 nan 8.240 nan 0.000 0.523 196 P HA -0.162 nan 4.420 nan 0.000 0.217 196 P C 1.909 179.213 177.300 0.006 0.000 1.151 196 P CA 1.132 64.220 63.100 -0.020 0.000 0.849 196 P CB -0.060 31.601 31.700 -0.065 0.000 0.787 197 S N -0.615 115.021 115.700 -0.107 0.000 2.343 197 S HA -0.229 4.241 4.470 -0.000 0.000 0.219 197 S C 1.859 176.360 174.600 -0.166 0.000 1.033 197 S CA 1.567 59.664 58.200 -0.171 0.000 1.014 197 S CB -0.858 61.952 63.200 -0.649 0.000 0.915 197 S HN 0.160 nan 8.310 nan 0.000 0.435 198 E N 0.451 120.568 120.200 -0.139 0.000 2.086 198 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 198 E C 2.475 179.020 176.600 -0.093 0.000 1.012 198 E CA 1.311 57.659 56.400 -0.088 0.000 0.812 198 E CB -0.225 29.427 29.700 -0.080 0.000 0.743 198 E HN 0.416 nan 8.360 nan 0.000 0.453 199 R N 0.408 120.850 120.500 -0.095 0.000 2.073 199 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 199 R C 2.504 178.731 176.300 -0.123 0.000 1.134 199 R CA 1.195 57.244 56.100 -0.085 0.000 0.952 199 R CB -0.300 29.965 30.300 -0.057 0.000 0.850 199 R HN 0.133 nan 8.270 nan 0.000 0.433 200 L N 0.894 121.994 121.223 -0.206 0.000 1.994 200 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 200 L C 1.978 178.665 176.870 -0.305 0.000 1.071 200 L CA 1.669 56.276 54.840 -0.388 0.000 0.745 200 L CB -0.506 41.075 42.059 -0.796 0.000 0.892 200 L HN 0.142 nan 8.230 nan 0.000 0.431 201 I N 0.295 120.731 120.570 -0.222 0.000 2.163 201 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 201 I C 2.374 178.454 176.117 -0.061 0.000 1.085 201 I CA 1.861 63.107 61.300 -0.090 0.000 1.347 201 I CB -0.678 37.306 38.000 -0.026 0.000 1.044 201 I HN 0.506 nan 8.210 nan 0.000 0.408 202 N N 0.243 118.903 118.700 -0.066 0.000 2.120 202 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 202 N C 1.890 177.374 175.510 -0.043 0.000 1.024 202 N CA 1.647 54.670 53.050 -0.045 0.000 0.852 202 N CB -0.118 38.342 38.487 -0.045 0.000 1.003 202 N HN 0.241 nan 8.380 nan 0.000 0.424 203 M N -0.309 119.256 119.600 -0.059 0.000 2.159 203 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 203 M C 1.873 178.154 176.300 -0.031 0.000 1.063 203 M CA 1.161 56.436 55.300 -0.042 0.000 1.110 203 M CB -0.256 32.323 32.600 -0.035 0.000 1.374 203 M HN 0.244 nan 8.290 nan 0.000 0.411 204 I N -0.177 120.367 120.570 -0.044 0.000 2.315 204 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 204 I C 2.039 178.158 176.117 0.002 0.000 1.117 204 I CA 1.343 62.637 61.300 -0.010 0.000 1.404 204 I CB -0.538 37.470 38.000 0.013 0.000 1.071 204 I HN 0.347 nan 8.210 nan 0.000 0.419 205 T N -1.419 113.132 114.554 -0.005 0.000 3.023 205 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 205 T C 1.510 176.207 174.700 -0.005 0.000 1.093 205 T CA 0.907 63.006 62.100 -0.001 0.000 1.129 205 T CB -0.388 68.479 68.868 -0.002 0.000 0.899 205 T HN 0.219 nan 8.240 nan 0.000 0.491 206 T N 2.115 116.664 114.554 -0.009 0.000 3.439 206 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 206 T C 0.330 175.026 174.700 -0.007 0.000 1.108 206 T CA 0.359 62.453 62.100 -0.010 0.000 0.982 206 T CB -0.144 68.715 68.868 -0.015 0.000 1.024 206 T HN 0.282 nan 8.240 nan 0.000 0.573 207 E N 0.000 120.198 120.200 -0.003 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.703 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440