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_c 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 -0.065 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 0.055 0.000 1.064 5 I N -1.085 119.441 120.570 -0.073 0.000 2.617 5 I HA -0.005 4.165 4.170 -0.000 0.000 0.256 5 I C 1.345 177.368 176.117 -0.156 0.000 1.167 5 I CA 1.117 62.349 61.300 -0.114 0.000 1.469 5 I CB -0.425 37.532 38.000 -0.072 0.000 1.098 5 I HN 0.131 nan 8.210 nan 0.000 0.436 6 E N 2.065 122.195 120.200 -0.117 0.000 2.031 6 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 6 E C 0.017 176.522 176.600 -0.159 0.000 0.994 6 E CA 1.641 57.977 56.400 -0.107 0.000 0.800 6 E CB -1.753 27.911 29.700 -0.060 0.000 0.752 6 E HN 0.406 nan 8.360 nan 0.000 0.447 7 P HA -0.128 nan 4.420 nan 0.000 0.217 7 P C 1.105 178.026 177.300 -0.632 0.000 1.148 7 P CA 2.064 65.028 63.100 -0.227 0.000 0.828 7 P CB -0.057 31.600 31.700 -0.072 0.000 0.783 8 A N -0.675 121.593 122.820 -0.921 0.000 1.930 8 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 8 A C 2.374 179.733 177.584 -0.375 0.000 1.176 8 A CA 1.342 52.740 52.037 -1.065 0.000 0.632 8 A CB -1.281 17.245 19.000 -0.790 0.000 0.819 8 A HN 0.144 nan 8.150 nan 0.000 0.445 9 Q N -0.050 119.603 119.800 -0.246 0.000 2.124 9 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 9 Q C 2.007 177.961 176.000 -0.077 0.000 0.977 9 Q CA 1.931 57.661 55.803 -0.123 0.000 0.850 9 Q CB -0.138 28.537 28.738 -0.106 0.000 0.901 9 Q HN 0.864 nan 8.270 nan 0.000 0.429 10 E N -0.469 119.669 120.200 -0.103 0.000 2.299 10 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 10 E C 1.671 178.247 176.600 -0.040 0.000 0.998 10 E CA 0.975 57.334 56.400 -0.068 0.000 0.851 10 E CB -0.001 29.665 29.700 -0.056 0.000 0.795 10 E HN 0.322 nan 8.360 nan 0.000 0.492 11 E N 0.613 120.819 120.200 0.009 0.000 2.072 11 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 11 E C 1.908 178.594 176.600 0.143 0.000 0.985 11 E CA 1.692 58.203 56.400 0.185 0.000 0.801 11 E CB -0.295 29.648 29.700 0.406 0.000 0.750 11 E HN 0.521 nan 8.360 nan 0.000 0.452 12 H N -0.051 119.012 119.070 -0.013 0.000 2.395 12 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 12 H C 1.937 177.071 175.328 -0.323 0.000 1.070 12 H CA 1.643 57.643 56.048 -0.079 0.000 1.356 12 H CB 0.054 29.779 29.762 -0.063 0.000 1.401 12 H HN 0.265 nan 8.280 nan 0.000 0.524 13 E N 0.182 120.294 120.200 -0.146 0.000 2.219 13 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 13 E C 1.884 178.272 176.600 -0.353 0.000 0.998 13 E CA 1.181 57.434 56.400 -0.245 0.000 0.818 13 E CB 0.097 29.729 29.700 -0.114 0.000 0.741 13 E HN 0.453 nan 8.360 nan 0.000 0.477 14 K N -1.177 119.007 120.400 -0.360 0.000 2.172 14 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 14 K C 1.248 177.590 176.600 -0.430 0.000 1.040 14 K CA 0.714 56.721 56.287 -0.465 0.000 0.974 14 K CB 0.185 32.249 32.500 -0.726 0.000 0.857 14 K HN 0.108 nan 8.250 nan 0.000 0.464 15 Y N -0.944 119.338 120.300 -0.031 0.000 2.462 15 Y HA 0.225 4.775 4.550 -0.000 0.000 0.253 15 Y C -0.137 175.792 175.900 0.049 0.000 1.095 15 Y CA -0.077 58.062 58.100 0.065 0.000 1.283 15 Y CB 0.364 38.884 38.460 0.100 0.000 1.138 15 Y HN 0.146 nan 8.280 nan 0.000 0.522 16 H N -0.656 118.276 119.070 -0.229 0.000 2.886 16 H HA -0.147 4.408 4.556 -0.000 0.000 0.294 16 H C -0.004 175.158 175.328 -0.276 0.000 1.246 16 H CA 0.416 56.021 56.048 -0.738 0.000 1.142 16 H CB -1.672 27.845 29.762 -0.410 0.000 1.358 16 H HN 0.174 nan 8.280 nan 0.000 0.406 17 S N 2.167 117.918 115.700 0.084 0.000 2.702 17 S HA -0.053 4.417 4.470 -0.000 0.000 0.314 17 S C 1.248 176.034 174.600 0.310 0.000 1.244 17 S CA 0.449 58.785 58.200 0.227 0.000 1.058 17 S CB 0.462 63.837 63.200 0.292 0.000 0.783 17 S HN 0.568 nan 8.310 nan 0.000 0.503 18 N N 2.590 121.424 118.700 0.222 0.000 2.263 18 N HA 0.043 4.783 4.740 -0.000 0.000 0.239 18 N C 1.131 176.753 175.510 0.187 0.000 1.317 18 N CA -0.479 52.697 53.050 0.210 0.000 0.909 18 N CB -0.221 38.355 38.487 0.147 0.000 1.171 18 N HN 0.201 nan 8.380 nan 0.000 0.492 19 V N 0.526 120.523 119.914 0.138 0.000 2.255 19 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 19 V C 2.418 178.578 176.094 0.110 0.000 1.051 19 V CA 2.036 64.400 62.300 0.106 0.000 1.018 19 V CB -0.809 31.056 31.823 0.071 0.000 0.641 19 V HN 0.675 nan 8.190 nan 0.000 0.445 20 K N -0.390 120.064 120.400 0.090 0.000 2.103 20 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 20 K C 2.182 178.848 176.600 0.110 0.000 1.048 20 K CA 1.750 58.084 56.287 0.078 0.000 0.930 20 K CB -0.157 32.361 32.500 0.029 0.000 0.716 20 K HN 0.482 nan 8.250 nan 0.000 0.444 21 E N 1.479 121.746 120.200 0.113 0.000 2.028 21 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 21 E C 1.834 178.565 176.600 0.217 0.000 0.988 21 E CA 1.210 57.688 56.400 0.131 0.000 0.799 21 E CB -0.335 29.434 29.700 0.114 0.000 0.755 21 E HN 0.174 nan 8.360 nan 0.000 0.447 22 L N 0.163 121.541 121.223 0.258 0.000 1.990 22 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 22 L C 2.731 179.808 176.870 0.344 0.000 1.072 22 L CA 1.667 56.728 54.840 0.368 0.000 0.755 22 L CB -0.787 41.431 42.059 0.264 0.000 0.889 22 L HN 0.214 nan 8.230 nan 0.000 0.432 23 S N -1.431 114.400 115.700 0.218 0.000 2.359 23 S HA -0.271 4.199 4.470 -0.000 0.000 0.224 23 S C 2.095 176.792 174.600 0.161 0.000 1.035 23 S CA 1.452 59.752 58.200 0.167 0.000 1.018 23 S CB -0.363 62.908 63.200 0.119 0.000 0.876 23 S HN 0.512 nan 8.310 nan 0.000 0.448 24 H N 0.990 120.102 119.070 0.069 0.000 2.299 24 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 24 H C 2.255 177.575 175.328 -0.014 0.000 1.078 24 H CA 2.112 58.175 56.048 0.025 0.000 1.323 24 H CB -0.389 29.378 29.762 0.008 0.000 1.381 24 H HN 0.340 nan 8.280 nan 0.000 0.498 25 K N 0.218 120.678 120.400 0.100 0.000 2.057 25 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 25 K C 1.423 177.762 176.600 -0.436 0.000 1.049 25 K CA 1.793 57.960 56.287 -0.201 0.000 0.931 25 K CB -0.412 31.880 32.500 -0.347 0.000 0.714 25 K HN 0.237 nan 8.250 nan 0.000 0.440 26 F N -0.550 119.416 119.950 0.028 0.000 2.653 26 F HA 0.348 4.874 4.527 -0.000 0.000 0.304 26 F C 1.245 177.040 175.800 -0.009 0.000 1.092 26 F CA 0.047 58.055 58.000 0.014 0.000 1.279 26 F CB 0.760 39.781 39.000 0.035 0.000 1.044 26 F HN 0.216 nan 8.300 nan 0.000 0.564 27 G N 2.134 110.984 108.800 0.083 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 0.480 175.421 174.900 0.069 0.000 1.002 27 G CA 0.551 45.672 45.100 0.035 0.000 0.729 27 G HN 0.528 nan 8.290 nan 0.000 0.517 28 I N 0.132 120.770 120.570 0.114 0.000 2.519 28 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 28 I C -1.720 174.433 176.117 0.060 0.000 1.047 28 I CA -2.219 59.130 61.300 0.081 0.000 1.381 28 I CB 1.151 39.201 38.000 0.083 0.000 1.417 28 I HN -0.112 nan 8.210 nan 0.000 0.540 29 P HA 0.086 nan 4.420 nan 0.000 0.268 29 P C -0.136 177.184 177.300 0.033 0.000 1.208 29 P CA 0.197 63.315 63.100 0.030 0.000 0.777 29 P CB 0.442 32.153 31.700 0.018 0.000 0.875 30 N N 1.051 119.770 118.700 0.032 0.000 2.149 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 30 N C 1.402 176.926 175.510 0.023 0.000 1.019 30 N CA 0.966 54.036 53.050 0.033 0.000 0.857 30 N CB -0.541 37.963 38.487 0.029 0.000 0.997 30 N HN 0.289 nan 8.380 nan 0.000 0.426 31 L N -0.093 121.139 121.223 0.015 0.000 2.027 31 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 31 L C 1.826 178.696 176.870 -0.000 0.000 1.074 31 L CA 1.359 56.203 54.840 0.007 0.000 0.745 31 L CB -0.655 41.407 42.059 0.004 0.000 0.898 31 L HN 0.009 nan 8.230 nan 0.000 0.433 32 V N 0.359 120.273 119.914 0.000 0.000 2.392 32 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 32 V C 2.835 178.918 176.094 -0.019 0.000 1.059 32 V CA 1.607 63.900 62.300 -0.011 0.000 1.051 32 V CB -1.769 30.049 31.823 -0.008 0.000 0.658 32 V HN 0.605 nan 8.190 nan 0.000 0.455 33 A N 0.073 122.894 122.820 0.001 0.000 1.877 33 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 33 A C 2.444 180.016 177.584 -0.021 0.000 1.186 33 A CA 2.059 54.099 52.037 0.005 0.000 0.620 33 A CB -0.595 18.434 19.000 0.050 0.000 0.822 33 A HN 0.458 nan 8.150 nan 0.000 0.443 34 R N -0.561 119.935 120.500 -0.007 0.000 2.120 34 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 34 R C 2.360 178.640 176.300 -0.033 0.000 1.123 34 R CA 1.778 57.871 56.100 -0.011 0.000 0.975 34 R CB -0.241 30.061 30.300 0.003 0.000 0.866 34 R HN 0.722 nan 8.270 nan 0.000 0.446 35 Q N -0.064 119.714 119.800 -0.037 0.000 2.119 35 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 35 Q C 2.140 178.094 176.000 -0.077 0.000 0.972 35 Q CA 1.481 57.257 55.803 -0.044 0.000 0.847 35 Q CB -0.029 28.688 28.738 -0.035 0.000 0.903 35 Q HN 0.401 nan 8.270 nan 0.000 0.433 36 I N -0.020 120.484 120.570 -0.110 0.000 2.163 36 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 36 I C 2.118 178.064 176.117 -0.285 0.000 1.085 36 I CA 1.032 62.221 61.300 -0.184 0.000 1.347 36 I CB -0.255 37.620 38.000 -0.208 0.000 1.044 36 I HN 0.058 nan 8.210 nan 0.000 0.408 37 V N 1.001 120.739 119.914 -0.293 0.000 2.427 37 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 37 V C 2.061 178.102 176.094 -0.088 0.000 1.051 37 V CA 1.687 63.827 62.300 -0.266 0.000 1.048 37 V CB -0.924 30.838 31.823 -0.102 0.000 0.666 37 V HN 0.447 nan 8.190 nan 0.000 0.456 38 N N 0.621 119.284 118.700 -0.061 0.000 2.223 38 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 38 N C 1.876 177.376 175.510 -0.018 0.000 1.016 38 N CA 1.707 54.743 53.050 -0.022 0.000 0.863 38 N CB -0.296 38.180 38.487 -0.018 0.000 0.983 38 N HN 0.452 nan 8.380 nan 0.000 0.429 39 S N -0.465 115.211 115.700 -0.040 0.000 2.603 39 S HA 0.042 4.512 4.470 -0.000 0.000 0.220 39 S C 0.864 175.464 174.600 0.001 0.000 0.967 39 S CA -0.262 57.924 58.200 -0.024 0.000 0.920 39 S CB -0.033 63.143 63.200 -0.040 0.000 0.773 39 S HN 0.383 nan 8.310 nan 0.000 0.529 40 C N 2.934 122.243 119.300 0.015 0.000 2.373 40 C HA 0.708 5.168 4.460 -0.000 0.000 0.354 40 C C 1.843 176.904 174.990 0.120 0.000 1.249 40 C CA -0.601 58.481 59.018 0.106 0.000 1.784 40 C CB -0.635 27.247 27.740 0.237 0.000 2.408 40 C HN 0.529 nan 8.230 nan 0.000 0.542 41 A N 4.246 127.131 122.820 0.108 0.000 1.865 41 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 41 A C 2.009 179.646 177.584 0.089 0.000 1.191 41 A CA 1.907 53.994 52.037 0.082 0.000 0.623 41 A CB -0.574 18.465 19.000 0.066 0.000 0.826 41 A HN 0.915 nan 8.150 nan 0.000 0.444 42 Q N -1.004 118.870 119.800 0.123 0.000 2.170 42 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 42 Q C 2.009 178.030 176.000 0.035 0.000 0.976 42 Q CA 1.657 57.491 55.803 0.052 0.000 0.858 42 Q CB -0.770 27.958 28.738 -0.016 0.000 0.907 42 Q HN 0.713 nan 8.270 nan 0.000 0.433 43 C N 0.348 119.725 119.300 0.128 0.000 2.472 43 C HA 0.037 4.497 4.460 -0.000 0.000 0.278 43 C C 0.744 175.785 174.990 0.086 0.000 1.447 43 C CA -0.552 58.543 59.018 0.129 0.000 1.773 43 C CB -0.767 27.132 27.740 0.264 0.000 1.793 43 C HN 0.398 nan 8.230 nan 0.000 0.544 44 Q N 0.569 120.411 119.800 0.071 0.000 2.364 44 Q HA 0.121 4.461 4.340 -0.000 0.000 0.267 44 Q C 0.486 176.510 176.000 0.039 0.000 0.999 44 Q CA 0.765 56.599 55.803 0.051 0.000 0.886 44 Q CB 0.007 28.771 28.738 0.043 0.000 1.243 44 Q HN 0.492 nan 8.270 nan 0.000 0.415 45 Q N 0.371 120.194 119.800 0.039 0.000 2.468 45 Q HA -0.268 4.072 4.340 -0.000 0.000 0.289 45 Q C -0.952 175.073 176.000 0.041 0.000 1.299 45 Q CA 1.000 56.825 55.803 0.037 0.000 0.838 45 Q CB -0.828 27.928 28.738 0.029 0.000 1.195 45 Q HN 0.406 nan 8.270 nan 0.000 0.456 46 K N -0.875 119.555 120.400 0.049 0.000 2.464 46 K HA 0.619 4.939 4.320 -0.000 0.000 0.253 46 K C 0.025 176.673 176.600 0.081 0.000 0.933 46 K CA -0.175 56.145 56.287 0.055 0.000 0.801 46 K CB 1.866 34.382 32.500 0.025 0.000 1.271 46 K HN 0.148 nan 8.250 nan 0.000 0.430 47 G N 0.495 109.366 108.800 0.119 0.000 2.504 47 G HA2 0.473 4.433 3.960 -0.000 0.000 0.288 47 G HA3 0.473 4.433 3.960 -0.000 0.000 0.288 47 G C -0.486 174.504 174.900 0.149 0.000 1.182 47 G CA -0.381 44.804 45.100 0.142 0.000 0.894 47 G HN 0.655 nan 8.290 nan 0.000 0.521 48 E N -0.886 119.380 120.200 0.110 0.000 2.373 48 E HA 0.611 4.961 4.350 -0.000 0.000 0.263 48 E C 0.649 177.217 176.600 -0.054 0.000 1.073 48 E CA -0.143 56.288 56.400 0.052 0.000 0.894 48 E CB 0.866 30.602 29.700 0.060 0.000 1.008 48 E HN 1.217 nan 8.360 nan 0.000 0.420 49 A N 0.496 123.159 122.820 -0.261 0.000 2.249 49 A HA 0.683 5.003 4.320 -0.000 0.000 0.281 49 A C 0.657 177.843 177.584 -0.663 0.000 1.127 49 A CA 0.161 51.741 52.037 -0.761 0.000 0.833 49 A CB -0.017 18.618 19.000 -0.609 0.000 1.140 49 A HN 1.372 nan 8.150 nan 0.000 0.502 50 I N -3.372 116.774 120.570 -0.706 0.000 2.566 50 I HA 0.673 4.843 4.170 -0.000 0.000 0.303 50 I C 0.156 175.965 176.117 -0.514 0.000 0.983 50 I CA -0.366 60.681 61.300 -0.421 0.000 1.235 50 I CB 1.306 39.174 38.000 -0.220 0.000 1.386 50 I HN 0.753 nan 8.210 nan 0.000 0.494 51 H N 2.951 121.951 119.070 -0.117 0.000 2.772 51 H HA 0.515 5.071 4.556 -0.000 0.000 0.222 51 H C 0.443 175.711 175.328 -0.099 0.000 1.135 51 H CA 0.374 56.360 56.048 -0.104 0.000 1.513 51 H CB 0.203 29.911 29.762 -0.090 0.000 1.377 51 H HN 0.736 nan 8.280 nan 0.000 0.524 52 G N -0.460 108.372 108.800 0.054 0.000 2.644 52 G HA2 0.473 4.433 3.960 -0.000 0.000 0.300 52 G HA3 0.473 4.433 3.960 -0.000 0.000 0.300 52 G C -0.856 174.016 174.900 -0.047 0.000 1.395 52 G CA -0.282 44.804 45.100 -0.024 0.000 0.964 52 G HN 0.530 nan 8.290 nan 0.000 0.511 53 Q N 1.711 121.463 119.800 -0.080 0.000 2.844 53 Q HA 0.432 4.772 4.340 -0.000 0.000 0.235 53 Q C 0.976 176.917 176.000 -0.099 0.000 1.336 53 Q CA -0.171 55.581 55.803 -0.084 0.000 1.026 53 Q CB 0.245 28.927 28.738 -0.095 0.000 1.513 53 Q HN 1.844 nan 8.270 nan 0.000 0.577 54 V N -1.475 118.393 119.914 -0.077 0.000 2.588 54 V HA 0.427 4.547 4.120 -0.000 0.000 0.329 54 V C 0.620 176.671 176.094 -0.071 0.000 1.688 54 V CA 1.022 63.277 62.300 -0.075 0.000 1.686 54 V CB -1.410 30.378 31.823 -0.057 0.000 1.383 54 V HN 0.776 nan 8.190 nan 0.000 0.492 55 N N 0.237 118.886 118.700 -0.084 0.000 2.008 55 N HA 0.641 5.381 4.740 -0.000 0.000 0.228 55 N C 0.789 176.243 175.510 -0.094 0.000 1.375 55 N CA 0.383 53.387 53.050 -0.077 0.000 0.856 55 N CB 0.479 38.927 38.487 -0.066 0.000 1.096 55 N HN 1.108 nan 8.380 nan 0.000 0.489 56 A N 0.410 123.156 122.820 -0.122 0.000 2.332 56 A HA 0.645 4.965 4.320 -0.000 0.000 0.258 56 A C 0.712 178.212 177.584 -0.141 0.000 1.087 56 A CA 0.597 52.544 52.037 -0.150 0.000 0.802 56 A CB -0.395 18.486 19.000 -0.198 0.000 1.042 56 A HN 0.990 nan 8.150 nan 0.000 0.489 57 E N 0.149 120.270 120.200 -0.130 0.000 2.373 57 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 57 E C 0.772 177.333 176.600 -0.066 0.000 1.073 57 E CA 0.047 56.398 56.400 -0.082 0.000 0.894 57 E CB 0.316 29.978 29.700 -0.063 0.000 1.008 57 E HN 1.407 nan 8.360 nan 0.000 0.420 58 L N 1.678 122.902 121.223 0.002 0.000 2.187 58 L HA 0.048 4.388 4.340 -0.000 0.000 0.213 58 L C 2.032 179.021 176.870 0.199 0.000 1.100 58 L CA 2.817 57.715 54.840 0.098 0.000 0.765 58 L CB -0.251 41.856 42.059 0.079 0.000 0.904 58 L HN 0.678 nan 8.230 nan 0.000 0.437 59 G N -1.612 107.277 108.800 0.149 0.000 3.284 59 G HA2 0.076 4.035 3.960 -0.000 0.000 0.236 59 G HA3 0.076 4.035 3.960 -0.000 0.000 0.236 59 G C 0.226 175.314 174.900 0.314 0.000 1.158 59 G CA 0.133 45.388 45.100 0.259 0.000 0.774 59 G HN 0.331 nan 8.290 nan 0.000 0.545 60 T N 1.205 115.825 114.554 0.109 0.000 2.728 60 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 60 T C -1.106 173.568 174.700 -0.042 0.000 0.940 60 T CA -0.059 62.098 62.100 0.095 0.000 1.013 60 T CB 0.755 69.593 68.868 -0.050 0.000 0.912 60 T HN 0.266 nan 8.240 nan 0.000 0.484 61 W N 1.830 123.186 121.300 0.093 0.000 2.844 61 W HA 0.527 5.186 4.660 -0.000 0.000 0.340 61 W C -0.008 176.556 176.519 0.075 0.000 1.093 61 W CA -0.860 56.533 57.345 0.080 0.000 1.212 61 W CB 1.435 30.954 29.460 0.100 0.000 1.422 61 W HN 0.440 nan 8.180 nan 0.000 0.515 62 Q N 2.535 122.514 119.800 0.299 0.000 2.377 62 Q HA 0.715 5.055 4.340 -0.000 0.000 0.271 62 Q C -1.040 175.081 176.000 0.201 0.000 1.077 62 Q CA -1.167 54.760 55.803 0.206 0.000 0.820 62 Q CB 3.229 32.072 28.738 0.176 0.000 1.347 62 Q HN 0.508 nan 8.270 nan 0.000 0.444 63 M N 1.673 121.311 119.600 0.063 0.000 2.457 63 M HA 0.478 4.958 4.480 -0.000 0.000 0.300 63 M C -2.011 174.214 176.300 -0.125 0.000 1.141 63 M CA -0.302 55.041 55.300 0.072 0.000 0.901 63 M CB 2.100 34.774 32.600 0.122 0.000 1.687 63 M HN 0.691 nan 8.290 nan 0.000 0.449 64 D N 1.590 122.059 120.400 0.115 0.000 2.665 64 D HA 0.564 5.203 4.640 -0.000 0.000 0.287 64 D C -1.982 174.498 176.300 0.300 0.000 1.266 64 D CA -0.151 53.970 54.000 0.202 0.000 0.830 64 D CB 2.279 43.145 40.800 0.111 0.000 1.356 64 D HN 0.737 nan 8.370 nan 0.000 0.437 65 C N 0.358 119.814 119.300 0.259 0.000 2.455 65 C HA 0.876 5.335 4.460 -0.000 0.000 0.320 65 C C -0.092 174.860 174.990 -0.064 0.000 1.226 65 C CA -0.373 58.668 59.018 0.038 0.000 1.569 65 C CB 1.163 28.884 27.740 -0.031 0.000 2.200 65 C HN 0.518 nan 8.230 nan 0.000 0.491 66 T N 0.952 115.390 114.554 -0.193 0.000 2.901 66 T HA 0.625 4.975 4.350 -0.000 0.000 0.293 66 T C -1.452 173.017 174.700 -0.384 0.000 1.084 66 T CA -0.348 61.653 62.100 -0.165 0.000 1.008 66 T CB 0.832 69.686 68.868 -0.024 0.000 1.170 66 T HN 0.791 nan 8.240 nan 0.000 0.509 67 H N 1.228 120.306 119.070 0.014 0.000 2.572 67 H HA 0.783 5.339 4.556 -0.000 0.000 0.359 67 H C -0.750 174.579 175.328 0.002 0.000 1.134 67 H CA -0.775 55.275 56.048 0.004 0.000 1.187 67 H CB 1.631 31.395 29.762 0.003 0.000 1.597 67 H HN 0.347 nan 8.280 nan 0.000 0.524 68 L N 1.895 123.180 121.223 0.102 0.000 2.562 68 L HA 0.222 4.562 4.340 -0.000 0.000 0.266 68 L C -0.656 176.240 176.870 0.044 0.000 0.949 68 L CA -0.491 54.381 54.840 0.055 0.000 0.879 68 L CB 1.341 43.413 42.059 0.022 0.000 1.278 68 L HN 0.934 nan 8.230 nan 0.000 0.404 69 E N 3.176 123.398 120.200 0.035 0.000 2.269 69 E HA -0.262 4.087 4.350 -0.000 0.000 0.223 69 E C 0.956 177.573 176.600 0.028 0.000 1.244 69 E CA 0.727 57.142 56.400 0.024 0.000 0.713 69 E CB -1.133 28.576 29.700 0.016 0.000 1.178 69 E HN 1.146 nan 8.360 nan 0.000 0.370 70 G N -0.304 108.520 108.800 0.040 0.000 2.166 70 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 70 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 70 G C 0.176 175.108 174.900 0.054 0.000 0.986 70 G CA 1.076 46.200 45.100 0.041 0.000 0.683 70 G HN 0.209 nan 8.290 nan 0.000 0.527 71 K N -0.308 120.126 120.400 0.056 0.000 2.156 71 K HA 0.753 5.073 4.320 -0.000 0.000 0.254 71 K C 0.418 177.040 176.600 0.036 0.000 0.950 71 K CA -0.762 55.547 56.287 0.037 0.000 0.849 71 K CB 1.113 33.619 32.500 0.011 0.000 1.100 71 K HN 0.187 nan 8.250 nan 0.000 0.434 72 I N 4.218 124.785 120.570 -0.005 0.000 2.304 72 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 72 I C -0.315 175.713 176.117 -0.147 0.000 1.018 72 I CA -0.399 60.838 61.300 -0.106 0.000 1.260 72 I CB 0.629 38.582 38.000 -0.078 0.000 1.390 72 I HN 0.316 nan 8.210 nan 0.000 0.475 73 I N 7.356 127.808 120.570 -0.197 0.000 2.339 73 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 73 I C -0.143 175.856 176.117 -0.197 0.000 0.994 73 I CA -0.496 60.706 61.300 -0.164 0.000 1.191 73 I CB 1.815 39.753 38.000 -0.104 0.000 1.343 73 I HN 0.509 nan 8.210 nan 0.000 0.458 74 I N 7.290 127.698 120.570 -0.269 0.000 2.385 74 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 74 I C -0.854 175.096 176.117 -0.277 0.000 0.988 74 I CA -0.408 60.697 61.300 -0.324 0.000 1.265 74 I CB 1.183 38.829 38.000 -0.589 0.000 1.388 74 I HN 0.244 nan 8.210 nan 0.000 0.480 75 V N 6.861 126.769 119.914 -0.009 0.000 2.709 75 V HA 0.766 4.886 4.120 -0.000 0.000 0.308 75 V C -0.405 175.898 176.094 0.348 0.000 1.062 75 V CA -0.568 61.826 62.300 0.157 0.000 0.901 75 V CB 1.587 33.476 31.823 0.110 0.000 1.003 75 V HN 0.822 nan 8.190 nan 0.000 0.425 76 A N 4.021 127.121 122.820 0.466 0.000 2.356 76 A HA 0.913 5.233 4.320 -0.000 0.000 0.310 76 A C -1.130 176.745 177.584 0.484 0.000 1.075 76 A CA -0.568 51.778 52.037 0.514 0.000 0.746 76 A CB 1.831 21.163 19.000 0.554 0.000 1.221 76 A HN 0.744 nan 8.150 nan 0.000 0.443 77 V N 3.085 123.232 119.914 0.388 0.000 2.448 77 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 77 V C 0.155 176.183 176.094 -0.110 0.000 1.025 77 V CA -0.611 61.781 62.300 0.153 0.000 0.859 77 V CB 1.556 33.407 31.823 0.047 0.000 0.988 77 V HN 0.960 nan 8.190 nan 0.000 0.431 78 H N 4.142 122.776 119.070 -0.728 0.000 3.089 78 H HA 0.180 4.736 4.556 -0.000 0.000 0.262 78 H C 0.797 175.771 175.328 -0.590 0.000 1.160 78 H CA -0.135 55.133 56.048 -1.301 0.000 1.482 78 H CB 1.462 30.266 29.762 -1.596 0.000 1.511 78 H HN 0.544 nan 8.280 nan 0.000 0.483 79 V N 5.332 124.811 119.914 -0.725 0.000 2.282 79 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 79 V C 2.675 178.502 176.094 -0.446 0.000 1.057 79 V CA 2.197 64.237 62.300 -0.434 0.000 1.032 79 V CB -1.017 30.634 31.823 -0.287 0.000 0.645 79 V HN 0.864 nan 8.190 nan 0.000 0.447 80 A N -0.000 122.412 122.820 -0.679 0.000 2.019 80 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 80 A C 2.371 179.822 177.584 -0.223 0.000 1.164 80 A CA 2.312 54.106 52.037 -0.405 0.000 0.644 80 A CB -0.360 18.415 19.000 -0.376 0.000 0.805 80 A HN 0.731 nan 8.150 nan 0.000 0.449 81 S N -3.883 111.710 115.700 -0.179 0.000 2.593 81 S HA 0.423 4.892 4.470 -0.000 0.000 0.235 81 S C 1.385 175.966 174.600 -0.031 0.000 1.059 81 S CA 1.159 59.349 58.200 -0.017 0.000 0.953 81 S CB 0.116 63.368 63.200 0.086 0.000 0.897 81 S HN 1.905 nan 8.310 nan 0.000 0.507 82 G N 1.203 109.951 108.800 -0.087 0.000 2.143 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 82 G C -0.122 174.733 174.900 -0.074 0.000 0.981 82 G CA 0.117 45.156 45.100 -0.103 0.000 0.665 82 G HN 0.683 nan 8.290 nan 0.000 0.528 83 F N 1.939 121.770 119.950 -0.197 0.000 2.529 83 F HA 0.571 5.097 4.527 -0.000 0.000 0.365 83 F C 0.872 176.603 175.800 -0.116 0.000 1.102 83 F CA -0.048 57.828 58.000 -0.207 0.000 1.271 83 F CB 0.353 39.148 39.000 -0.342 0.000 1.120 83 F HN 0.381 nan 8.300 nan 0.000 0.579 84 I N 2.885 123.143 120.570 -0.520 0.000 2.740 84 I HA 0.604 4.774 4.170 -0.000 0.000 0.303 84 I C -1.393 174.649 176.117 -0.125 0.000 1.044 84 I CA -0.785 60.426 61.300 -0.148 0.000 1.064 84 I CB 2.301 40.262 38.000 -0.066 0.000 1.249 84 I HN 0.419 nan 8.210 nan 0.000 0.433 85 E N 3.605 123.950 120.200 0.241 0.000 2.248 85 E HA 0.763 5.113 4.350 -0.000 0.000 0.267 85 E C -1.253 175.591 176.600 0.406 0.000 0.877 85 E CA -0.959 55.648 56.400 0.345 0.000 0.759 85 E CB 2.473 32.450 29.700 0.462 0.000 1.182 85 E HN 0.896 nan 8.360 nan 0.000 0.418 86 A N 2.516 125.525 122.820 0.314 0.000 2.572 86 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 86 A C -1.140 176.508 177.584 0.107 0.000 1.072 86 A CA -0.590 51.551 52.037 0.174 0.000 0.691 86 A CB 2.254 21.303 19.000 0.083 0.000 1.291 86 A HN 0.606 nan 8.150 nan 0.000 0.404 87 E N 0.465 120.619 120.200 -0.076 0.000 2.380 87 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 87 E C -1.827 174.690 176.600 -0.138 0.000 0.999 87 E CA -0.612 55.748 56.400 -0.067 0.000 0.800 87 E CB 2.105 31.788 29.700 -0.029 0.000 1.228 87 E HN 0.522 nan 8.360 nan 0.000 0.436 88 V N 4.693 124.565 119.914 -0.071 0.000 2.488 88 V HA 0.315 4.435 4.120 -0.000 0.000 0.277 88 V C 0.372 176.419 176.094 -0.077 0.000 1.046 88 V CA -0.178 62.077 62.300 -0.074 0.000 0.986 88 V CB 0.447 32.249 31.823 -0.035 0.000 0.989 88 V HN 0.459 nan 8.190 nan 0.000 0.475 89 I N 3.987 124.499 120.570 -0.097 0.000 2.493 89 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 89 I C -1.529 174.559 176.117 -0.047 0.000 0.998 89 I CA -2.305 58.950 61.300 -0.075 0.000 1.137 89 I CB 1.985 39.921 38.000 -0.106 0.000 1.310 89 I HN 0.327 nan 8.210 nan 0.000 0.445 90 P HA -0.119 nan 4.420 nan 0.000 0.214 90 P C -0.088 177.202 177.300 -0.016 0.000 1.163 90 P CA 1.614 64.704 63.100 -0.017 0.000 0.883 90 P CB 0.156 31.848 31.700 -0.012 0.000 0.788 91 Q N -1.524 118.261 119.800 -0.024 0.000 2.433 91 Q HA 0.356 4.696 4.340 -0.000 0.000 0.279 91 Q C -0.262 175.712 176.000 -0.043 0.000 1.105 91 Q CA -0.532 55.257 55.803 -0.023 0.000 0.815 91 Q CB 1.285 30.011 28.738 -0.021 0.000 1.403 91 Q HN -0.044 nan 8.270 nan 0.000 0.435 92 E N 0.901 121.078 120.200 -0.038 0.000 2.705 92 E HA 0.083 4.433 4.350 -0.000 0.000 0.272 92 E C -0.690 175.847 176.600 -0.104 0.000 1.528 92 E CA -0.248 56.106 56.400 -0.076 0.000 1.750 92 E CB -0.068 29.616 29.700 -0.027 0.000 1.439 92 E HN 0.563 nan 8.360 nan 0.000 0.449 93 S N -1.761 113.888 115.700 -0.086 0.000 2.632 93 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 93 S C 1.425 175.969 174.600 -0.094 0.000 1.260 93 S CA -0.431 57.723 58.200 -0.076 0.000 1.010 93 S CB 1.709 64.882 63.200 -0.045 0.000 0.965 93 S HN 0.218 nan 8.310 nan 0.000 0.534 94 G N 1.094 109.848 108.800 -0.075 0.000 2.440 94 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 94 G HA3 -0.255 3.705 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 0.945 46.012 45.100 -0.055 0.000 0.767 94 G HN 0.853 nan 8.290 nan 0.000 0.552 95 R N -0.478 120.014 120.500 -0.014 0.000 2.070 95 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 95 R C 2.642 178.951 176.300 0.015 0.000 1.137 95 R CA 1.551 57.653 56.100 0.003 0.000 0.945 95 R CB -0.335 29.962 30.300 -0.004 0.000 0.845 95 R HN 0.195 nan 8.270 nan 0.000 0.430 96 Q N 0.096 119.897 119.800 0.000 0.000 2.112 96 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 96 Q C 2.107 178.141 176.000 0.056 0.000 0.987 96 Q CA 2.421 58.232 55.803 0.012 0.000 0.858 96 Q CB -0.636 28.087 28.738 -0.025 0.000 0.905 96 Q HN 0.454 nan 8.270 nan 0.000 0.420 97 T N 1.150 115.723 114.554 0.032 0.000 2.674 97 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 97 T C 1.849 176.660 174.700 0.186 0.000 1.039 97 T CA 1.663 63.829 62.100 0.110 0.000 1.150 97 T CB -0.410 68.455 68.868 -0.005 0.000 0.864 97 T HN 0.447 nan 8.240 nan 0.000 0.427 98 A N 1.669 124.560 122.820 0.118 0.000 1.917 98 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 98 A C 2.228 179.870 177.584 0.096 0.000 1.182 98 A CA 1.265 53.367 52.037 0.108 0.000 0.633 98 A CB -0.834 18.209 19.000 0.073 0.000 0.819 98 A HN 0.323 nan 8.150 nan 0.000 0.448 99 L N -1.868 119.411 121.223 0.094 0.000 2.017 99 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 99 L C 2.353 179.301 176.870 0.130 0.000 1.073 99 L CA 1.874 56.765 54.840 0.084 0.000 0.745 99 L CB -1.721 40.384 42.059 0.077 0.000 0.894 99 L HN 0.518 nan 8.230 nan 0.000 0.432 100 F N -0.020 119.948 119.950 0.030 0.000 2.095 100 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 100 F C 2.499 178.322 175.800 0.039 0.000 1.104 100 F CA 1.317 59.343 58.000 0.043 0.000 1.232 100 F CB -0.411 38.629 39.000 0.066 0.000 0.987 100 F HN -0.037 nan 8.300 nan 0.000 0.475 101 L N -0.318 120.918 121.223 0.022 0.000 2.012 101 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 101 L C 2.490 179.285 176.870 -0.124 0.000 1.073 101 L CA 1.679 56.468 54.840 -0.086 0.000 0.748 101 L CB -0.615 41.478 42.059 0.057 0.000 0.891 101 L HN 0.255 nan 8.230 nan 0.000 0.431 102 L N -0.385 120.811 121.223 -0.046 0.000 2.079 102 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 102 L C 2.694 179.512 176.870 -0.087 0.000 1.081 102 L CA 1.440 56.257 54.840 -0.040 0.000 0.752 102 L CB -0.375 41.668 42.059 -0.027 0.000 0.896 102 L HN 0.278 nan 8.230 nan 0.000 0.433 103 K N -0.389 119.941 120.400 -0.117 0.000 2.002 103 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 103 K C 2.038 178.508 176.600 -0.217 0.000 1.048 103 K CA 1.202 57.407 56.287 -0.137 0.000 0.930 103 K CB -0.383 32.057 32.500 -0.099 0.000 0.714 103 K HN 0.064 nan 8.250 nan 0.000 0.438 104 L N 1.265 122.283 121.223 -0.341 0.000 1.990 104 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 104 L C 2.298 178.999 176.870 -0.282 0.000 1.072 104 L CA 1.964 56.584 54.840 -0.367 0.000 0.755 104 L CB -0.670 41.038 42.059 -0.584 0.000 0.889 104 L HN 0.198 nan 8.230 nan 0.000 0.432 105 A N -1.695 120.990 122.820 -0.225 0.000 2.121 105 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 105 A C 2.325 179.843 177.584 -0.109 0.000 1.154 105 A CA 1.428 53.383 52.037 -0.136 0.000 0.679 105 A CB -0.802 18.164 19.000 -0.056 0.000 0.795 105 A HN 0.606 nan 8.150 nan 0.000 0.458 106 S N -1.302 114.314 115.700 -0.140 0.000 2.562 106 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 106 S C 1.620 176.079 174.600 -0.235 0.000 0.975 106 S CA 0.561 58.682 58.200 -0.131 0.000 0.918 106 S CB -0.050 63.089 63.200 -0.101 0.000 0.772 106 S HN 0.647 nan 8.310 nan 0.000 0.531 107 R N -1.166 119.099 120.500 -0.391 0.000 2.243 107 R HA 0.332 4.671 4.340 -0.000 0.000 0.193 107 R C -0.519 175.358 176.300 -0.705 0.000 0.933 107 R CA 0.107 55.771 56.100 -0.726 0.000 1.105 107 R CB 0.303 29.855 30.300 -1.247 0.000 1.169 107 R HN 0.407 nan 8.270 nan 0.000 0.599 108 W N 2.768 124.007 121.300 -0.102 0.000 2.689 108 W HA 0.426 5.086 4.660 -0.000 0.000 0.340 108 W C -2.206 174.295 176.519 -0.030 0.000 1.060 108 W CA -2.629 54.689 57.345 -0.046 0.000 1.218 108 W CB 0.712 30.183 29.460 0.018 0.000 1.410 108 W HN -0.187 nan 8.180 nan 0.000 0.528 109 P HA 0.191 nan 4.420 nan 0.000 0.271 109 P C -0.621 176.852 177.300 0.289 0.000 1.226 109 P CA 0.494 63.720 63.100 0.209 0.000 0.765 109 P CB 0.957 32.765 31.700 0.181 0.000 0.835 110 I N 2.610 123.279 120.570 0.165 0.000 2.439 110 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 110 I C 1.001 177.205 176.117 0.144 0.000 1.021 110 I CA -0.422 60.992 61.300 0.189 0.000 1.091 110 I CB 2.059 40.063 38.000 0.007 0.000 1.242 110 I HN 0.205 nan 8.210 nan 0.000 0.439 111 T N 2.310 116.983 114.554 0.198 0.000 3.004 111 T HA 0.015 4.365 4.350 -0.000 0.000 0.243 111 T C -0.006 174.800 174.700 0.176 0.000 1.020 111 T CA 0.931 63.119 62.100 0.146 0.000 1.145 111 T CB 0.005 68.955 68.868 0.137 0.000 0.876 111 T HN 0.588 nan 8.240 nan 0.000 0.449 112 H N 0.126 119.259 119.070 0.106 0.000 2.782 112 H HA 0.631 5.186 4.556 -0.000 0.000 0.347 112 H C -1.595 173.803 175.328 0.115 0.000 1.038 112 H CA -0.792 55.299 56.048 0.073 0.000 1.255 112 H CB 0.875 30.660 29.762 0.038 0.000 1.623 112 H HN 0.050 nan 8.280 nan 0.000 0.525 113 L N 5.619 126.614 121.223 -0.379 0.000 2.343 113 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 113 L C -1.306 175.321 176.870 -0.405 0.000 0.996 113 L CA -0.757 53.953 54.840 -0.217 0.000 0.831 113 L CB 0.865 42.854 42.059 -0.116 0.000 1.232 113 L HN 0.841 nan 8.230 nan 0.000 0.413 114 H N 2.640 121.534 119.070 -0.293 0.000 2.505 114 H HA 0.612 5.168 4.556 -0.000 0.000 0.338 114 H C -0.433 174.792 175.328 -0.172 0.000 1.057 114 H CA -0.042 55.845 56.048 -0.268 0.000 1.202 114 H CB 1.541 31.266 29.762 -0.061 0.000 1.466 114 H HN 0.685 nan 8.280 nan 0.000 0.499 115 T N 0.904 115.122 114.554 -0.561 0.000 2.804 115 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 115 T C -0.221 174.328 174.700 -0.251 0.000 1.099 115 T CA -0.994 60.845 62.100 -0.434 0.000 1.011 115 T CB 1.466 69.876 68.868 -0.763 0.000 1.291 115 T HN 0.536 nan 8.240 nan 0.000 0.523 116 D N 0.173 120.531 120.400 -0.070 0.000 2.376 116 D HA 0.195 4.835 4.640 -0.000 0.000 0.268 116 D C 0.324 176.748 176.300 0.208 0.000 1.252 116 D CA -0.613 53.459 54.000 0.120 0.000 1.041 116 D CB -0.171 40.734 40.800 0.174 0.000 1.109 116 D HN 0.612 nan 8.370 nan 0.000 0.552 117 N N -1.865 116.950 118.700 0.191 0.000 2.314 117 N HA 0.240 4.980 4.740 -0.000 0.000 0.200 117 N C 0.317 175.904 175.510 0.129 0.000 1.135 117 N CA -0.079 53.050 53.050 0.130 0.000 0.835 117 N CB 0.485 39.011 38.487 0.065 0.000 0.989 117 N HN 0.534 nan 8.380 nan 0.000 0.478 118 G N 0.304 109.262 108.800 0.262 0.000 2.224 118 G HA2 0.107 4.067 3.960 -0.000 0.000 0.239 118 G HA3 0.107 4.067 3.960 -0.000 0.000 0.239 118 G C 1.196 176.134 174.900 0.064 0.000 1.240 118 G CA 0.145 45.357 45.100 0.187 0.000 0.896 118 G HN 0.264 nan 8.290 nan 0.000 0.496 119 A N 3.071 125.882 122.820 -0.014 0.000 1.940 119 A HA -0.262 4.057 4.320 -0.000 0.000 0.221 119 A C 2.415 179.949 177.584 -0.083 0.000 1.190 119 A CA 2.216 54.221 52.037 -0.053 0.000 0.647 119 A CB -0.454 18.516 19.000 -0.050 0.000 0.821 119 A HN 0.874 nan 8.150 nan 0.000 0.457 120 N N -0.807 117.793 118.700 -0.167 0.000 2.223 120 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 120 N C 1.359 176.760 175.510 -0.181 0.000 1.016 120 N CA 1.811 54.716 53.050 -0.242 0.000 0.863 120 N CB -0.764 37.472 38.487 -0.419 0.000 0.983 120 N HN 0.437 nan 8.380 nan 0.000 0.429 121 F N 1.638 121.632 119.950 0.074 0.000 2.293 121 F HA 0.062 4.589 4.527 -0.000 0.000 0.297 121 F C 2.518 178.421 175.800 0.170 0.000 1.089 121 F CA 1.383 59.481 58.000 0.163 0.000 1.377 121 F CB -0.962 38.171 39.000 0.223 0.000 1.051 121 F HN 0.180 nan 8.300 nan 0.000 0.511 122 T N -2.410 112.186 114.554 0.070 0.000 3.129 122 T HA 0.079 4.429 4.350 -0.000 0.000 0.251 122 T C 1.015 175.657 174.700 -0.097 0.000 1.117 122 T CA 0.247 62.172 62.100 -0.292 0.000 1.034 122 T CB -0.916 67.640 68.868 -0.521 0.000 0.968 122 T HN 0.161 nan 8.240 nan 0.000 0.526 123 S N 0.729 116.427 115.700 -0.004 0.000 2.587 123 S HA 0.072 4.542 4.470 -0.000 0.000 0.260 123 S C 1.317 175.937 174.600 0.034 0.000 1.353 123 S CA -0.241 57.959 58.200 -0.001 0.000 0.995 123 S CB 0.961 64.159 63.200 -0.004 0.000 0.912 123 S HN 0.274 nan 8.310 nan 0.000 0.568 124 Q N 0.724 120.536 119.800 0.020 0.000 2.083 124 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 124 Q C 1.842 177.874 176.000 0.053 0.000 0.969 124 Q CA 2.122 57.944 55.803 0.031 0.000 0.838 124 Q CB -0.615 28.127 28.738 0.008 0.000 0.900 124 Q HN 0.890 nan 8.270 nan 0.000 0.436 125 E N -0.758 119.469 120.200 0.044 0.000 2.097 125 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 125 E C 1.947 178.602 176.600 0.090 0.000 1.000 125 E CA 1.624 58.055 56.400 0.052 0.000 0.804 125 E CB -0.289 29.431 29.700 0.033 0.000 0.740 125 E HN 0.189 nan 8.360 nan 0.000 0.454 126 V N 0.991 120.972 119.914 0.111 0.000 2.307 126 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 126 V C 2.053 178.260 176.094 0.188 0.000 1.045 126 V CA 1.687 64.083 62.300 0.161 0.000 1.024 126 V CB -0.398 31.550 31.823 0.208 0.000 0.651 126 V HN 0.207 nan 8.190 nan 0.000 0.449 127 K N -0.803 119.708 120.400 0.186 0.000 2.074 127 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 127 K C 2.238 178.978 176.600 0.233 0.000 1.048 127 K CA 1.560 57.970 56.287 0.204 0.000 0.926 127 K CB -0.282 32.315 32.500 0.162 0.000 0.713 127 K HN 0.275 nan 8.250 nan 0.000 0.444 128 M N 0.465 120.185 119.600 0.199 0.000 2.065 128 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 128 M C 2.368 178.889 176.300 0.369 0.000 1.069 128 M CA 1.418 56.873 55.300 0.259 0.000 1.110 128 M CB -0.961 31.731 32.600 0.153 0.000 1.328 128 M HN -0.059 nan 8.290 nan 0.000 0.405 129 V N 0.495 120.560 119.914 0.252 0.000 2.287 129 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 129 V C 2.688 178.943 176.094 0.269 0.000 1.053 129 V CA 1.952 64.398 62.300 0.244 0.000 1.027 129 V CB -1.452 30.461 31.823 0.151 0.000 0.646 129 V HN 0.521 nan 8.190 nan 0.000 0.447 130 A N -0.828 122.128 122.820 0.227 0.000 1.883 130 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 130 A C 1.972 179.673 177.584 0.196 0.000 1.186 130 A CA 2.269 54.412 52.037 0.177 0.000 0.624 130 A CB -1.013 18.083 19.000 0.161 0.000 0.822 130 A HN 0.778 nan 8.150 nan 0.000 0.444 131 W N -0.980 120.392 121.300 0.121 0.000 2.355 131 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 131 W C 2.019 178.614 176.519 0.127 0.000 1.206 131 W CA 1.780 59.190 57.345 0.108 0.000 1.284 131 W CB -0.589 28.939 29.460 0.112 0.000 1.145 131 W HN 0.465 nan 8.180 nan 0.000 0.502 132 W N 0.688 121.919 121.300 -0.114 0.000 2.355 132 W HA -0.153 4.507 4.660 -0.000 0.000 0.309 132 W C 1.993 178.287 176.519 -0.374 0.000 1.206 132 W CA 2.372 59.462 57.345 -0.425 0.000 1.284 132 W CB -0.652 28.793 29.460 -0.025 0.000 1.145 132 W HN -0.163 nan 8.180 nan 0.000 0.502 133 I N 0.691 121.225 120.570 -0.061 0.000 2.761 133 I HA 0.130 4.299 4.170 -0.000 0.000 0.261 133 I C 1.578 177.542 176.117 -0.255 0.000 1.198 133 I CA 1.487 62.673 61.300 -0.190 0.000 1.482 133 I CB -0.703 37.315 38.000 0.031 0.000 1.100 133 I HN 0.200 nan 8.210 nan 0.000 0.445 134 G N 1.702 110.361 108.800 -0.234 0.000 2.452 134 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.275 134 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.275 134 G C -0.156 174.700 174.900 -0.072 0.000 1.131 134 G CA -0.366 44.619 45.100 -0.193 0.000 1.031 134 G HN 0.255 nan 8.290 nan 0.000 0.511 135 I N -0.019 120.540 120.570 -0.018 0.000 2.433 135 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 135 I C 0.556 176.682 176.117 0.015 0.000 1.001 135 I CA -0.878 60.428 61.300 0.010 0.000 1.119 135 I CB 1.939 39.946 38.000 0.013 0.000 1.289 135 I HN 0.305 nan 8.210 nan 0.000 0.438 136 E N 6.606 126.817 120.200 0.019 0.000 2.257 136 E HA 0.124 4.474 4.350 -0.000 0.000 0.278 136 E C -0.833 175.675 176.600 -0.153 0.000 1.049 136 E CA -0.319 56.082 56.400 0.002 0.000 0.876 136 E CB 0.722 30.482 29.700 0.100 0.000 1.035 136 E HN 0.501 nan 8.360 nan 0.000 0.419 137 Q N 2.179 121.870 119.800 -0.182 0.000 2.235 137 Q HA 0.361 4.700 4.340 -0.000 0.000 0.250 137 Q C -1.010 174.659 176.000 -0.552 0.000 0.909 137 Q CA -0.463 55.081 55.803 -0.431 0.000 0.910 137 Q CB 2.002 30.503 28.738 -0.395 0.000 1.223 137 Q HN 0.368 nan 8.270 nan 0.000 0.432 138 S N 1.739 116.983 115.700 -0.759 0.000 2.571 138 S HA 0.595 5.064 4.470 -0.000 0.000 0.284 138 S C -1.405 172.588 174.600 -1.012 0.000 1.128 138 S CA -0.634 57.243 58.200 -0.538 0.000 0.970 138 S CB 0.642 63.938 63.200 0.160 0.000 1.039 138 S HN 0.360 nan 8.310 nan 0.000 0.485 139 F N 1.846 121.619 119.950 -0.294 0.000 2.467 139 F HA 0.671 5.198 4.527 -0.000 0.000 0.336 139 F C 1.173 176.784 175.800 -0.316 0.000 1.123 139 F CA -0.047 57.742 58.000 -0.352 0.000 0.964 139 F CB 1.139 40.059 39.000 -0.133 0.000 1.136 139 F HN 0.896 nan 8.300 nan 0.000 0.447 140 G N 1.224 109.899 108.800 -0.208 0.000 2.582 140 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.288 140 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.288 140 G C -0.320 174.529 174.900 -0.085 0.000 1.247 140 G CA -0.391 44.712 45.100 0.005 0.000 0.972 140 G HN 1.134 nan 8.290 nan 0.000 0.557 141 V N 0.158 120.166 119.914 0.156 0.000 2.843 141 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 141 V C -1.056 175.077 176.094 0.066 0.000 1.065 141 V CA -0.512 61.883 62.300 0.158 0.000 1.116 141 V CB 0.628 32.562 31.823 0.185 0.000 0.968 141 V HN 0.922 nan 8.190 nan 0.000 0.487 142 P HA 0.491 nan 4.420 nan 0.000 0.290 142 P C -1.552 175.714 177.300 -0.057 0.000 1.275 142 P CA -0.511 62.632 63.100 0.072 0.000 0.841 142 P CB 0.855 32.586 31.700 0.053 0.000 1.042 143 Y N 0.065 120.354 120.300 -0.019 0.000 2.376 143 Y HA 0.248 4.798 4.550 -0.000 0.000 0.325 143 Y C 1.398 177.213 175.900 -0.142 0.000 1.199 143 Y CA -0.453 57.539 58.100 -0.180 0.000 1.206 143 Y CB 0.518 38.911 38.460 -0.110 0.000 1.229 143 Y HN 0.279 nan 8.280 nan 0.000 0.480 144 N N 3.010 121.679 118.700 -0.051 0.000 2.329 144 N HA 0.033 4.773 4.740 -0.000 0.000 0.237 144 N C -2.536 172.967 175.510 -0.011 0.000 1.258 144 N CA -0.882 52.135 53.050 -0.056 0.000 0.866 144 N CB 0.051 38.468 38.487 -0.116 0.000 1.102 144 N HN 0.302 nan 8.380 nan 0.000 0.440 145 P HA 0.123 nan 4.420 nan 0.000 0.272 145 P C 0.126 177.406 177.300 -0.034 0.000 1.223 145 P CA 0.499 63.587 63.100 -0.020 0.000 0.784 145 P CB 0.143 31.829 31.700 -0.023 0.000 0.923 146 Q N -0.071 119.708 119.800 -0.035 0.000 2.461 146 Q HA -0.253 4.087 4.340 -0.000 0.000 0.264 146 Q C 0.636 176.604 176.000 -0.052 0.000 1.085 146 Q CA 1.927 57.704 55.803 -0.043 0.000 1.006 146 Q CB -3.341 25.372 28.738 -0.041 0.000 1.437 146 Q HN 0.717 nan 8.270 nan 0.000 0.514 147 S N -2.841 112.829 115.700 -0.049 0.000 2.820 147 S HA 0.340 4.810 4.470 -0.000 0.000 0.265 147 S C 0.378 174.952 174.600 -0.045 0.000 1.043 147 S CA 0.712 58.883 58.200 -0.047 0.000 1.245 147 S CB 0.387 63.557 63.200 -0.049 0.000 1.187 147 S HN 1.383 nan 8.310 nan 0.000 0.673 148 Q N 2.073 121.811 119.800 -0.103 0.000 2.289 148 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 148 Q C 1.062 176.876 176.000 -0.311 0.000 1.029 148 Q CA 1.517 57.115 55.803 -0.341 0.000 0.896 148 Q CB -0.054 28.503 28.738 -0.302 0.000 1.182 148 Q HN 0.988 nan 8.270 nan 0.000 0.385 149 G N 2.628 111.187 108.800 -0.402 0.000 2.176 149 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 149 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 149 G C 0.449 175.299 174.900 -0.083 0.000 1.024 149 G CA 0.192 45.164 45.100 -0.212 0.000 0.755 149 G HN 0.587 nan 8.290 nan 0.000 0.507 150 V N -0.034 119.852 119.914 -0.048 0.000 2.307 150 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 150 V C 2.949 179.059 176.094 0.027 0.000 1.045 150 V CA 2.293 64.587 62.300 -0.010 0.000 1.024 150 V CB -0.665 31.146 31.823 -0.020 0.000 0.651 150 V HN 0.469 nan 8.190 nan 0.000 0.449 151 V N 0.014 119.956 119.914 0.047 0.000 2.255 151 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 151 V C 2.417 178.551 176.094 0.066 0.000 1.051 151 V CA 2.235 64.579 62.300 0.072 0.000 1.018 151 V CB -1.068 30.808 31.823 0.088 0.000 0.641 151 V HN 0.491 nan 8.190 nan 0.000 0.445 152 E N 0.991 121.217 120.200 0.044 0.000 2.070 152 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 152 E C 2.287 178.910 176.600 0.037 0.000 1.004 152 E CA 1.818 58.239 56.400 0.035 0.000 0.805 152 E CB -0.751 28.951 29.700 0.004 0.000 0.744 152 E HN 0.616 nan 8.360 nan 0.000 0.451 153 A N 0.614 123.456 122.820 0.036 0.000 1.883 153 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 153 A C 2.126 179.814 177.584 0.172 0.000 1.186 153 A CA 1.766 53.843 52.037 0.067 0.000 0.624 153 A CB -0.410 18.653 19.000 0.104 0.000 0.822 153 A HN 0.142 nan 8.150 nan 0.000 0.444 154 M N -0.038 119.670 119.600 0.180 0.000 2.159 154 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 154 M C 1.723 178.093 176.300 0.118 0.000 1.063 154 M CA 1.213 56.622 55.300 0.182 0.000 1.110 154 M CB -1.617 31.043 32.600 0.098 0.000 1.374 154 M HN 0.418 nan 8.290 nan 0.000 0.411 155 N N 0.248 119.001 118.700 0.087 0.000 2.037 155 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 155 N C 1.605 177.140 175.510 0.042 0.000 1.034 155 N CA 1.926 55.012 53.050 0.060 0.000 0.861 155 N CB -0.897 37.627 38.487 0.061 0.000 1.039 155 N HN 0.543 nan 8.380 nan 0.000 0.427 156 H N 0.427 119.455 119.070 -0.069 0.000 2.267 156 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 156 H C 1.945 177.183 175.328 -0.150 0.000 1.080 156 H CA 2.023 57.982 56.048 -0.147 0.000 1.278 156 H CB -0.319 29.286 29.762 -0.261 0.000 1.365 156 H HN 0.356 nan 8.280 nan 0.000 0.489 157 H N -0.534 118.474 119.070 -0.103 0.000 2.387 157 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 157 H C 2.423 177.661 175.328 -0.149 0.000 1.099 157 H CA 1.384 57.335 56.048 -0.162 0.000 1.315 157 H CB -0.426 29.308 29.762 -0.047 0.000 1.380 157 H HN 0.371 nan 8.280 nan 0.000 0.513 158 L N 1.533 122.768 121.223 0.021 0.000 2.046 158 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 158 L C 2.165 179.006 176.870 -0.047 0.000 1.077 158 L CA 1.688 56.523 54.840 -0.007 0.000 0.747 158 L CB -0.356 41.710 42.059 0.010 0.000 0.896 158 L HN -0.034 nan 8.230 nan 0.000 0.432 159 K N -0.664 119.687 120.400 -0.081 0.000 2.057 159 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 159 K C 1.964 178.488 176.600 -0.127 0.000 1.049 159 K CA 1.360 57.593 56.287 -0.091 0.000 0.931 159 K CB -0.230 32.218 32.500 -0.086 0.000 0.714 159 K HN 0.317 nan 8.250 nan 0.000 0.440 160 N N 0.914 119.487 118.700 -0.211 0.000 2.104 160 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 160 N C 1.807 177.247 175.510 -0.116 0.000 1.024 160 N CA 1.247 54.184 53.050 -0.188 0.000 0.853 160 N CB -0.186 38.153 38.487 -0.246 0.000 1.008 160 N HN 0.140 nan 8.380 nan 0.000 0.424 161 Q N 0.837 120.586 119.800 -0.085 0.000 2.046 161 Q HA 0.089 4.429 4.340 -0.000 0.000 0.200 161 Q C 2.004 177.966 176.000 -0.063 0.000 0.975 161 Q CA 1.140 56.904 55.803 -0.064 0.000 0.836 161 Q CB -0.406 28.318 28.738 -0.024 0.000 0.896 161 Q HN 0.426 nan 8.270 nan 0.000 0.428 162 I N -0.074 120.468 120.570 -0.046 0.000 2.264 162 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 162 I C 2.414 178.501 176.117 -0.049 0.000 1.111 162 I CA 1.413 62.693 61.300 -0.032 0.000 1.382 162 I CB -0.523 37.463 38.000 -0.022 0.000 1.060 162 I HN 0.249 nan 8.210 nan 0.000 0.418 163 S N 0.864 116.523 115.700 -0.070 0.000 2.356 163 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 163 S C 2.175 176.711 174.600 -0.106 0.000 1.032 163 S CA 1.265 59.421 58.200 -0.073 0.000 1.005 163 S CB -0.165 62.991 63.200 -0.074 0.000 0.867 163 S HN 0.337 nan 8.310 nan 0.000 0.449 164 R N 0.746 121.138 120.500 -0.179 0.000 2.127 164 R HA -0.008 4.332 4.340 -0.000 0.000 0.238 164 R C 1.989 178.097 176.300 -0.320 0.000 1.134 164 R CA 1.679 57.557 56.100 -0.370 0.000 0.975 164 R CB -0.464 29.465 30.300 -0.618 0.000 0.865 164 R HN 0.710 nan 8.270 nan 0.000 0.447 165 I N -2.462 118.023 120.570 -0.143 0.000 3.936 165 I HA 0.235 4.405 4.170 -0.000 0.000 0.330 165 I C 1.524 177.642 176.117 0.001 0.000 1.509 165 I CA -0.366 60.927 61.300 -0.013 0.000 1.126 165 I CB 0.418 38.446 38.000 0.047 0.000 1.115 165 I HN -0.194 nan 8.210 nan 0.000 0.424 166 R N 3.514 124.002 120.500 -0.019 0.000 2.112 166 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 166 R C 1.494 177.796 176.300 0.004 0.000 1.137 166 R CA 2.548 58.644 56.100 -0.008 0.000 0.944 166 R CB -0.563 29.728 30.300 -0.014 0.000 0.857 166 R HN 0.812 nan 8.270 nan 0.000 0.435 167 E N 0.041 120.246 120.200 0.009 0.000 2.296 167 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 167 E C 0.778 177.386 176.600 0.013 0.000 1.143 167 E CA -0.007 56.400 56.400 0.011 0.000 1.145 167 E CB 0.082 29.789 29.700 0.012 0.000 1.215 167 E HN 0.379 nan 8.360 nan 0.000 0.447 168 Q N 0.255 120.064 119.800 0.015 0.000 2.384 168 Q HA 0.268 4.608 4.340 -0.000 0.000 0.207 168 Q C 0.169 176.175 176.000 0.010 0.000 0.904 168 Q CA 0.391 56.201 55.803 0.012 0.000 0.933 168 Q CB 1.056 29.803 28.738 0.016 0.000 1.077 168 Q HN 0.404 nan 8.270 nan 0.000 0.522 169 A N -0.257 122.570 122.820 0.012 0.000 2.606 169 A HA 0.437 4.757 4.320 -0.000 0.000 0.293 169 A C -0.473 177.116 177.584 0.009 0.000 1.082 169 A CA -0.727 51.316 52.037 0.011 0.000 0.685 169 A CB 1.131 20.140 19.000 0.015 0.000 1.284 169 A HN -0.071 nan 8.150 nan 0.000 0.408 170 N N 0.319 119.023 118.700 0.008 0.000 2.178 170 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 170 N C 1.068 176.583 175.510 0.008 0.000 1.048 170 N CA 1.943 54.997 53.050 0.007 0.000 0.855 170 N CB -0.580 37.910 38.487 0.006 0.000 1.028 170 N HN 0.919 nan 8.380 nan 0.000 0.441 171 T N -0.382 114.177 114.554 0.008 0.000 2.926 171 T HA 0.216 4.566 4.350 -0.000 0.000 0.307 171 T C 1.715 176.421 174.700 0.010 0.000 1.059 171 T CA -0.292 61.812 62.100 0.008 0.000 1.122 171 T CB 0.728 69.601 68.868 0.009 0.000 0.972 171 T HN 0.049 nan 8.240 nan 0.000 0.545 172 I N 0.978 121.552 120.570 0.008 0.000 2.439 172 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 172 I C 2.497 178.619 176.117 0.008 0.000 1.139 172 I CA 0.930 62.234 61.300 0.007 0.000 1.438 172 I CB -0.342 37.660 38.000 0.004 0.000 1.085 172 I HN 0.733 nan 8.210 nan 0.000 0.427 173 E N 0.568 120.773 120.200 0.008 0.000 2.086 173 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 173 E C 2.090 178.703 176.600 0.021 0.000 1.012 173 E CA 2.181 58.588 56.400 0.011 0.000 0.812 173 E CB -0.372 29.334 29.700 0.011 0.000 0.743 173 E HN 0.361 nan 8.360 nan 0.000 0.453 174 T N 0.132 114.699 114.554 0.020 0.000 2.809 174 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 174 T C 1.797 176.517 174.700 0.033 0.000 1.039 174 T CA 0.664 62.780 62.100 0.026 0.000 1.141 174 T CB -0.215 68.665 68.868 0.020 0.000 0.869 174 T HN 0.014 nan 8.240 nan 0.000 0.437 175 I N 1.360 121.946 120.570 0.027 0.000 2.286 175 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 175 I C 2.269 178.409 176.117 0.039 0.000 1.115 175 I CA 0.852 62.170 61.300 0.031 0.000 1.392 175 I CB -0.460 37.552 38.000 0.019 0.000 1.065 175 I HN 0.028 nan 8.210 nan 0.000 0.418 176 V N 0.520 120.454 119.914 0.032 0.000 2.233 176 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 176 V C 2.501 178.632 176.094 0.062 0.000 1.050 176 V CA 2.186 64.507 62.300 0.036 0.000 1.010 176 V CB -0.728 31.108 31.823 0.022 0.000 0.637 176 V HN 0.374 nan 8.190 nan 0.000 0.444 177 L N -1.235 120.030 121.223 0.070 0.000 2.081 177 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 177 L C 2.526 179.468 176.870 0.121 0.000 1.080 177 L CA 1.818 56.715 54.840 0.096 0.000 0.754 177 L CB -0.559 41.551 42.059 0.084 0.000 0.893 177 L HN 0.342 nan 8.230 nan 0.000 0.433 178 M N -0.639 119.024 119.600 0.106 0.000 2.099 178 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 178 M C 2.585 178.995 176.300 0.182 0.000 1.067 178 M CA 1.848 57.233 55.300 0.143 0.000 1.124 178 M CB -0.474 32.192 32.600 0.110 0.000 1.353 178 M HN 0.305 nan 8.290 nan 0.000 0.410 179 A N -0.074 122.817 122.820 0.119 0.000 1.908 179 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 179 A C 2.247 179.884 177.584 0.089 0.000 1.181 179 A CA 1.815 53.908 52.037 0.093 0.000 0.627 179 A CB -1.138 17.889 19.000 0.046 0.000 0.818 179 A HN 0.297 nan 8.150 nan 0.000 0.445 180 V N -0.316 119.652 119.914 0.090 0.000 2.287 180 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 180 V C 2.487 178.639 176.094 0.098 0.000 1.053 180 V CA 2.656 64.992 62.300 0.060 0.000 1.027 180 V CB -1.057 30.811 31.823 0.075 0.000 0.646 180 V HN 0.881 nan 8.190 nan 0.000 0.447 181 H N -0.516 118.620 119.070 0.110 0.000 2.352 181 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 181 H C 2.255 177.692 175.328 0.182 0.000 1.097 181 H CA 2.544 58.703 56.048 0.185 0.000 1.311 181 H CB -0.538 29.294 29.762 0.118 0.000 1.377 181 H HN 0.457 nan 8.280 nan 0.000 0.504 182 C N 0.320 119.675 119.300 0.090 0.000 2.432 182 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 182 C C 2.872 177.842 174.990 -0.033 0.000 1.249 182 C CA 1.289 60.325 59.018 0.031 0.000 1.725 182 C CB -0.968 26.860 27.740 0.146 0.000 2.028 182 C HN 0.651 nan 8.230 nan 0.000 0.477 183 M N 0.822 120.399 119.600 -0.039 0.000 2.296 183 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 183 M C 1.462 177.658 176.300 -0.174 0.000 1.064 183 M CA 1.283 56.526 55.300 -0.096 0.000 1.109 183 M CB -0.517 32.023 32.600 -0.101 0.000 1.396 183 M HN 0.465 nan 8.290 nan 0.000 0.430 184 N N -0.642 117.927 118.700 -0.219 0.000 2.409 184 N HA 0.078 4.818 4.740 -0.000 0.000 0.174 184 N C 0.917 176.107 175.510 -0.533 0.000 1.037 184 N CA 0.997 53.805 53.050 -0.403 0.000 0.898 184 N CB 0.281 38.441 38.487 -0.545 0.000 1.010 184 N HN 0.271 nan 8.380 nan 0.000 0.445 185 F N -0.018 119.789 119.950 -0.238 0.000 2.789 185 F HA 0.323 4.850 4.527 -0.000 0.000 0.320 185 F C 1.339 177.004 175.800 -0.225 0.000 1.079 185 F CA 0.028 57.875 58.000 -0.254 0.000 1.205 185 F CB 0.764 39.497 39.000 -0.446 0.000 1.046 185 F HN -0.236 nan 8.300 nan 0.000 0.586 186 K N 1.032 121.403 120.400 -0.050 0.000 2.374 186 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 186 K C 0.141 176.766 176.600 0.041 0.000 1.040 186 K CA 0.084 56.361 56.287 -0.017 0.000 1.085 186 K CB 0.585 33.070 32.500 -0.026 0.000 0.873 186 K HN 0.302 nan 8.250 nan 0.000 0.539 187 R N 0.382 120.894 120.500 0.019 0.000 2.750 187 R HA 0.587 4.927 4.340 -0.000 0.000 0.281 187 R C -0.765 175.571 176.300 0.060 0.000 0.972 187 R CA -0.921 55.214 56.100 0.058 0.000 0.912 187 R CB 2.021 32.351 30.300 0.050 0.000 1.187 187 R HN -0.108 nan 8.270 nan 0.000 0.464 188 R N 1.236 121.778 120.500 0.069 0.000 2.651 188 R HA 0.727 5.067 4.340 -0.000 0.000 0.278 188 R C -1.156 175.085 176.300 -0.097 0.000 1.010 188 R CA -0.166 55.923 56.100 -0.019 0.000 0.896 188 R CB 2.241 32.489 30.300 -0.086 0.000 1.211 188 R HN 0.962 nan 8.270 nan 0.000 0.456 189 G N 0.720 109.310 108.800 -0.349 0.000 2.399 189 G HA2 0.452 4.412 3.960 -0.000 0.000 0.256 189 G HA3 0.452 4.412 3.960 -0.000 0.000 0.256 189 G C 0.029 174.499 174.900 -0.717 0.000 1.236 189 G CA -0.062 44.711 45.100 -0.544 0.000 0.914 189 G HN 1.347 nan 8.290 nan 0.000 0.482 190 G N -0.459 107.938 108.800 -0.673 0.000 2.575 190 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.267 190 G HA3 -0.058 3.902 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 46.248 45.100 -0.352 0.000 0.935 190 G HN 2.114 nan 8.290 nan 0.000 0.568 191 I N -1.496 118.998 120.570 -0.128 0.000 2.068 191 I HA -0.028 4.142 4.170 -0.000 0.000 0.238 191 I C 2.207 178.273 176.117 -0.084 0.000 1.046 191 I CA 2.800 64.048 61.300 -0.087 0.000 1.306 191 I CB -0.870 37.090 38.000 -0.067 0.000 1.023 191 I HN 0.986 nan 8.210 nan 0.000 0.399 192 G N -0.528 108.216 108.800 -0.092 0.000 3.337 192 G HA2 0.137 4.097 3.960 -0.000 0.000 0.246 192 G HA3 0.137 4.097 3.960 -0.000 0.000 0.246 192 G C -0.083 174.760 174.900 -0.094 0.000 1.131 192 G CA 0.267 45.321 45.100 -0.076 0.000 0.773 192 G HN 0.563 nan 8.290 nan 0.000 0.544 193 D N 0.193 120.515 120.400 -0.131 0.000 2.697 193 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 193 D C 0.716 176.911 176.300 -0.175 0.000 1.152 193 D CA 0.982 54.890 54.000 -0.154 0.000 0.666 193 D CB -1.052 39.689 40.800 -0.098 0.000 1.037 193 D HN 0.631 nan 8.370 nan 0.000 0.423 194 M N -2.550 116.945 119.600 -0.176 0.000 2.761 194 M HA 0.591 5.071 4.480 -0.000 0.000 0.305 194 M C 0.540 176.763 176.300 -0.128 0.000 1.235 194 M CA -0.978 54.226 55.300 -0.160 0.000 0.850 194 M CB 1.661 34.189 32.600 -0.121 0.000 1.744 194 M HN -0.023 nan 8.290 nan 0.000 0.480 195 T N -2.541 111.943 114.554 -0.117 0.000 2.904 195 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 195 T C -2.252 172.399 174.700 -0.083 0.000 1.018 195 T CA -1.472 60.573 62.100 -0.091 0.000 1.075 195 T CB 0.641 69.428 68.868 -0.136 0.000 0.986 195 T HN 0.445 nan 8.240 nan 0.000 0.523 196 P HA -0.167 nan 4.420 nan 0.000 0.217 196 P C 1.904 179.206 177.300 0.003 0.000 1.151 196 P CA 1.144 64.232 63.100 -0.020 0.000 0.849 196 P CB -0.055 31.607 31.700 -0.062 0.000 0.787 197 S N -0.631 115.002 115.700 -0.112 0.000 2.343 197 S HA -0.227 4.243 4.470 -0.000 0.000 0.219 197 S C 1.860 176.357 174.600 -0.171 0.000 1.033 197 S CA 1.557 59.651 58.200 -0.178 0.000 1.014 197 S CB -0.854 61.948 63.200 -0.664 0.000 0.915 197 S HN 0.162 nan 8.310 nan 0.000 0.435 198 E N 0.443 120.558 120.200 -0.142 0.000 2.070 198 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 198 E C 2.472 179.015 176.600 -0.095 0.000 1.004 198 E CA 1.288 57.634 56.400 -0.090 0.000 0.805 198 E CB -0.219 29.433 29.700 -0.081 0.000 0.744 198 E HN 0.417 nan 8.360 nan 0.000 0.451 199 R N 0.411 120.853 120.500 -0.097 0.000 2.073 199 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 199 R C 2.500 178.725 176.300 -0.125 0.000 1.134 199 R CA 1.156 57.204 56.100 -0.087 0.000 0.952 199 R CB -0.290 29.975 30.300 -0.059 0.000 0.850 199 R HN 0.132 nan 8.270 nan 0.000 0.433 200 L N 0.909 122.005 121.223 -0.210 0.000 1.994 200 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 200 L C 1.978 178.662 176.870 -0.310 0.000 1.071 200 L CA 1.672 56.274 54.840 -0.396 0.000 0.745 200 L CB -0.514 41.063 42.059 -0.804 0.000 0.892 200 L HN 0.141 nan 8.230 nan 0.000 0.431 201 I N 0.314 120.748 120.570 -0.227 0.000 2.163 201 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 201 I C 2.375 178.455 176.117 -0.063 0.000 1.085 201 I CA 1.884 63.128 61.300 -0.093 0.000 1.347 201 I CB -0.692 37.291 38.000 -0.028 0.000 1.044 201 I HN 0.509 nan 8.210 nan 0.000 0.408 202 N N 0.223 118.882 118.700 -0.068 0.000 2.120 202 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 202 N C 1.891 177.374 175.510 -0.044 0.000 1.024 202 N CA 1.632 54.654 53.050 -0.046 0.000 0.852 202 N CB -0.117 38.342 38.487 -0.047 0.000 1.003 202 N HN 0.241 nan 8.380 nan 0.000 0.424 203 M N -0.299 119.264 119.600 -0.061 0.000 2.159 203 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 203 M C 1.879 178.160 176.300 -0.033 0.000 1.063 203 M CA 1.170 56.444 55.300 -0.044 0.000 1.110 203 M CB -0.261 32.317 32.600 -0.037 0.000 1.374 203 M HN 0.244 nan 8.290 nan 0.000 0.411 204 I N -0.167 120.376 120.570 -0.046 0.000 2.315 204 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 204 I C 2.038 178.155 176.117 0.001 0.000 1.117 204 I CA 1.348 62.641 61.300 -0.011 0.000 1.404 204 I CB -0.531 37.477 38.000 0.012 0.000 1.071 204 I HN 0.349 nan 8.210 nan 0.000 0.419 205 T N -1.429 113.121 114.554 -0.006 0.000 3.023 205 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 205 T C 1.503 176.200 174.700 -0.005 0.000 1.093 205 T CA 0.905 63.003 62.100 -0.002 0.000 1.129 205 T CB -0.387 68.480 68.868 -0.003 0.000 0.899 205 T HN 0.219 nan 8.240 nan 0.000 0.491 206 T N 2.119 116.667 114.554 -0.010 0.000 3.439 206 T HA 0.185 4.535 4.350 -0.000 0.000 0.251 206 T C 0.325 175.021 174.700 -0.007 0.000 1.108 206 T CA 0.344 62.438 62.100 -0.010 0.000 0.982 206 T CB -0.141 68.718 68.868 -0.015 0.000 1.024 206 T HN 0.280 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 -0.002 0.000 0.976 207 E CB 0.000 29.702 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440