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 3hsr_1_A DATA FIRST_RESID 6 DATA SEQUENCE MYLSKQLCFL FYVSSKEIIK KYTNYLKEYD LTYTGYIVLM AIENDEKLNI DATA SEQUENCE KKLGERVFLD SGTLTPLLKK LEKKDYVVRT RXXXXXXXLQ ISLTEQGKAI DATA SEQUENCE KSPLAEISVK VFNEFNISER EASDIINNLR NFVSKNF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.361 176.300 0.102 0.000 1.140 6 M CA 0.000 55.346 55.300 0.078 0.000 0.988 6 M CB 0.000 32.645 32.600 0.074 0.000 1.302 7 Y N 1.916 122.225 120.300 0.015 0.000 2.163 7 Y HA -0.028 4.530 4.550 0.012 0.000 0.288 7 Y C 2.105 178.023 175.900 0.029 0.000 1.136 7 Y CA 2.330 60.440 58.100 0.017 0.000 1.147 7 Y CB -0.315 38.153 38.460 0.013 0.000 0.987 7 Y HN 0.208 nan 8.280 nan 0.000 0.509 8 L N -0.341 120.948 121.223 0.110 0.000 2.010 8 L HA -0.366 3.981 4.340 0.011 0.000 0.219 8 L C 2.697 179.546 176.870 -0.035 0.000 1.077 8 L CA 2.354 57.216 54.840 0.036 0.000 0.773 8 L CB -0.975 41.129 42.059 0.075 0.000 0.892 8 L HN 0.444 nan 8.230 nan 0.000 0.436 9 S N -1.050 114.645 115.700 -0.009 0.000 2.436 9 S HA -0.197 4.280 4.470 0.011 0.000 0.228 9 S C 1.915 176.501 174.600 -0.022 0.000 1.014 9 S CA 0.984 59.184 58.200 -0.000 0.000 0.950 9 S CB -0.166 63.045 63.200 0.018 0.000 0.784 9 S HN 0.387 nan 8.310 nan 0.000 0.504 10 K N 0.847 121.204 120.400 -0.072 0.000 2.001 10 K HA -0.113 4.214 4.320 0.011 0.000 0.208 10 K C 2.272 178.804 176.600 -0.114 0.000 1.048 10 K CA 1.426 57.656 56.287 -0.095 0.000 0.932 10 K CB -0.231 32.190 32.500 -0.131 0.000 0.715 10 K HN 0.269 nan 8.250 nan 0.000 0.437 11 Q N 0.618 120.253 119.800 -0.275 0.000 2.119 11 Q HA -0.141 4.206 4.340 0.011 0.000 0.201 11 Q C 2.183 178.173 176.000 -0.017 0.000 0.972 11 Q CA 0.925 56.602 55.803 -0.211 0.000 0.847 11 Q CB -0.254 28.242 28.738 -0.403 0.000 0.903 11 Q HN 0.298 nan 8.270 nan 0.000 0.433 12 L N 0.238 121.460 121.223 -0.003 0.000 2.109 12 L HA -0.103 4.244 4.340 0.011 0.000 0.207 12 L C 2.507 179.479 176.870 0.171 0.000 1.086 12 L CA 1.347 56.239 54.840 0.087 0.000 0.760 12 L CB -0.763 41.339 42.059 0.071 0.000 0.910 12 L HN 0.297 nan 8.230 nan 0.000 0.437 13 C N -0.905 118.467 119.300 0.120 0.000 2.388 13 C HA -0.258 4.209 4.460 0.011 0.000 0.277 13 C C 2.712 177.834 174.990 0.220 0.000 1.210 13 C CA 1.313 60.415 59.018 0.139 0.000 1.743 13 C CB -1.188 26.608 27.740 0.093 0.000 2.047 13 C HN 0.641 nan 8.230 nan 0.000 0.458 14 F N 0.995 120.983 119.950 0.063 0.000 2.113 14 F HA 0.060 4.595 4.527 0.013 0.000 0.297 14 F C 2.098 177.993 175.800 0.159 0.000 1.103 14 F CA 1.651 59.712 58.000 0.102 0.000 1.248 14 F CB -0.537 38.479 39.000 0.026 0.000 0.999 14 F HN 0.167 nan 8.300 nan 0.000 0.475 15 L N -1.281 120.009 121.223 0.112 0.000 2.187 15 L HA -0.251 4.096 4.340 0.011 0.000 0.213 15 L C 2.280 179.084 176.870 -0.111 0.000 1.100 15 L CA 1.083 55.903 54.840 -0.034 0.000 0.765 15 L CB -0.714 41.325 42.059 -0.034 0.000 0.904 15 L HN 0.135 nan 8.230 nan 0.000 0.437 16 F N -1.093 118.813 119.950 -0.073 0.000 2.234 16 F HA -0.191 4.339 4.527 0.006 0.000 0.296 16 F C 2.497 178.244 175.800 -0.088 0.000 1.089 16 F CA 1.039 58.991 58.000 -0.080 0.000 1.343 16 F CB -0.480 38.482 39.000 -0.063 0.000 1.040 16 F HN -0.005 nan 8.300 nan 0.000 0.498 17 Y N 0.079 120.389 120.300 0.017 0.000 2.128 17 Y HA -0.252 4.305 4.550 0.012 0.000 0.284 17 Y C 2.156 177.941 175.900 -0.192 0.000 1.154 17 Y CA 1.915 59.953 58.100 -0.105 0.000 1.149 17 Y CB -0.855 37.487 38.460 -0.196 0.000 0.976 17 Y HN -0.124 nan 8.280 nan 0.000 0.505 18 V N -0.481 119.173 119.914 -0.433 0.000 2.379 18 V HA -0.257 3.870 4.120 0.011 0.000 0.245 18 V C 2.451 178.368 176.094 -0.295 0.000 1.044 18 V CA 1.954 63.966 62.300 -0.479 0.000 1.036 18 V CB -0.889 30.711 31.823 -0.373 0.000 0.664 18 V HN 0.441 nan 8.190 nan 0.000 0.453 19 S N 0.011 115.586 115.700 -0.207 0.000 2.365 19 S HA -0.263 4.214 4.470 0.011 0.000 0.225 19 S C 2.224 176.762 174.600 -0.104 0.000 1.039 19 S CA 2.059 60.169 58.200 -0.149 0.000 1.033 19 S CB -0.462 62.611 63.200 -0.212 0.000 0.887 19 S HN 0.628 nan 8.310 nan 0.000 0.447 20 S N 0.682 116.322 115.700 -0.100 0.000 2.406 20 S HA -0.042 4.435 4.470 0.011 0.000 0.228 20 S C 1.831 176.324 174.600 -0.179 0.000 1.020 20 S CA 1.148 59.301 58.200 -0.077 0.000 0.965 20 S CB -0.205 62.987 63.200 -0.015 0.000 0.798 20 S HN 0.233 nan 8.310 nan 0.000 0.488 21 K N 1.262 121.477 120.400 -0.308 0.000 2.097 21 K HA 0.019 4.346 4.320 0.011 0.000 0.206 21 K C 2.099 178.579 176.600 -0.201 0.000 1.049 21 K CA 1.550 57.629 56.287 -0.346 0.000 0.933 21 K CB -0.159 31.978 32.500 -0.605 0.000 0.717 21 K HN 0.328 nan 8.250 nan 0.000 0.442 22 E N -0.353 119.771 120.200 -0.127 0.000 2.140 22 E HA 0.025 4.382 4.350 0.011 0.000 0.191 22 E C 2.111 178.748 176.600 0.062 0.000 0.973 22 E CA 0.543 56.932 56.400 -0.019 0.000 0.829 22 E CB -0.050 29.704 29.700 0.091 0.000 0.781 22 E HN 0.304 nan 8.360 nan 0.000 0.466 23 I N 0.981 121.603 120.570 0.087 0.000 2.163 23 I HA -0.273 3.903 4.170 0.011 0.000 0.243 23 I C 2.372 178.489 176.117 -0.000 0.000 1.085 23 I CA 1.109 62.437 61.300 0.046 0.000 1.347 23 I CB -0.218 37.824 38.000 0.069 0.000 1.044 23 I HN 0.016 nan 8.210 nan 0.000 0.408 24 I N 0.437 120.917 120.570 -0.151 0.000 2.252 24 I HA -0.295 3.882 4.170 0.011 0.000 0.245 24 I C 2.601 178.638 176.117 -0.133 0.000 1.102 24 I CA 1.248 62.389 61.300 -0.266 0.000 1.385 24 I CB -0.323 37.449 38.000 -0.381 0.000 1.064 24 I HN 0.160 nan 8.210 nan 0.000 0.414 25 K N 1.311 121.633 120.400 -0.129 0.000 2.074 25 K HA -0.263 4.064 4.320 0.011 0.000 0.209 25 K C 2.060 178.575 176.600 -0.143 0.000 1.048 25 K CA 1.757 57.969 56.287 -0.125 0.000 0.926 25 K CB 0.019 32.440 32.500 -0.132 0.000 0.713 25 K HN 0.244 nan 8.250 nan 0.000 0.444 26 K N -0.773 119.530 120.400 -0.163 0.000 2.062 26 K HA -0.117 4.210 4.320 0.011 0.000 0.205 26 K C 2.102 178.592 176.600 -0.183 0.000 1.051 26 K CA 1.462 57.606 56.287 -0.237 0.000 0.941 26 K CB -0.178 32.145 32.500 -0.297 0.000 0.719 26 K HN 0.196 nan 8.250 nan 0.000 0.440 27 Y N 1.137 121.387 120.300 -0.084 0.000 2.333 27 Y HA -0.200 4.358 4.550 0.015 0.000 0.290 27 Y C 2.540 178.421 175.900 -0.032 0.000 1.144 27 Y CA 1.175 59.251 58.100 -0.040 0.000 1.228 27 Y CB -0.209 38.231 38.460 -0.033 0.000 0.985 27 Y HN 0.064 nan 8.280 nan 0.000 0.542 28 T N -0.100 114.493 114.554 0.065 0.000 2.737 28 T HA -0.162 4.195 4.350 0.011 0.000 0.265 28 T C 1.642 176.329 174.700 -0.020 0.000 1.038 28 T CA 1.355 63.472 62.100 0.029 0.000 1.144 28 T CB -0.307 68.551 68.868 -0.016 0.000 0.866 28 T HN 0.352 nan 8.240 nan 0.000 0.434 29 N N 1.026 119.649 118.700 -0.128 0.000 2.021 29 N HA -0.142 4.604 4.740 0.011 0.000 0.198 29 N C 1.645 177.044 175.510 -0.185 0.000 1.041 29 N CA 1.723 54.629 53.050 -0.240 0.000 0.862 29 N CB -0.799 37.404 38.487 -0.473 0.000 1.048 29 N HN 0.452 nan 8.380 nan 0.000 0.427 30 Y N 0.964 121.240 120.300 -0.040 0.000 2.263 30 Y HA 0.119 4.677 4.550 0.013 0.000 0.292 30 Y C 2.358 178.321 175.900 0.105 0.000 1.130 30 Y CA 0.387 58.488 58.100 0.002 0.000 1.179 30 Y CB -0.516 37.899 38.460 -0.075 0.000 0.998 30 Y HN 0.002 nan 8.280 nan 0.000 0.532 31 L N -0.264 121.100 121.223 0.235 0.000 2.376 31 L HA -0.168 4.178 4.340 0.011 0.000 0.219 31 L C 2.061 179.083 176.870 0.253 0.000 1.133 31 L CA 0.957 55.948 54.840 0.250 0.000 0.816 31 L CB -0.422 41.740 42.059 0.172 0.000 0.933 31 L HN 0.182 nan 8.230 nan 0.000 0.449 32 K N 0.335 120.829 120.400 0.157 0.000 2.103 32 K HA -0.262 4.064 4.320 0.011 0.000 0.207 32 K C 1.927 178.588 176.600 0.102 0.000 1.048 32 K CA 1.533 57.883 56.287 0.106 0.000 0.930 32 K CB -0.139 32.388 32.500 0.044 0.000 0.716 32 K HN 0.314 nan 8.250 nan 0.000 0.444 33 E N -0.018 120.241 120.200 0.099 0.000 2.267 33 E HA -0.192 4.164 4.350 0.011 0.000 0.197 33 E C 0.767 177.258 176.600 -0.182 0.000 0.998 33 E CA 1.150 57.520 56.400 -0.050 0.000 0.830 33 E CB 0.122 29.772 29.700 -0.084 0.000 0.751 33 E HN 0.433 nan 8.360 nan 0.000 0.491 34 Y N -0.435 119.940 120.300 0.124 0.000 2.467 34 Y HA 0.115 4.676 4.550 0.017 0.000 0.250 34 Y C 0.236 176.273 175.900 0.229 0.000 1.155 34 Y CA 0.165 58.375 58.100 0.184 0.000 1.249 34 Y CB 0.680 39.224 38.460 0.141 0.000 1.146 34 Y HN -0.036 nan 8.280 nan 0.000 0.524 35 D N 1.092 121.644 120.400 0.253 0.000 2.686 35 D HA -0.221 4.426 4.640 0.011 0.000 0.235 35 D C -0.993 175.453 176.300 0.243 0.000 1.160 35 D CA 0.626 54.745 54.000 0.197 0.000 0.645 35 D CB -1.109 39.773 40.800 0.136 0.000 1.039 35 D HN 0.307 nan 8.370 nan 0.000 0.423 36 L N 0.488 121.870 121.223 0.265 0.000 2.334 36 L HA 0.516 4.863 4.340 0.011 0.000 0.276 36 L C 1.180 178.166 176.870 0.193 0.000 1.014 36 L CA -0.522 54.466 54.840 0.248 0.000 0.815 36 L CB 1.789 44.000 42.059 0.254 0.000 1.268 36 L HN 0.188 nan 8.230 nan 0.000 0.428 37 T N -1.615 113.042 114.554 0.171 0.000 2.849 37 T HA 0.051 4.407 4.350 0.011 0.000 0.284 37 T C 0.915 175.741 174.700 0.210 0.000 1.004 37 T CA -0.220 61.982 62.100 0.169 0.000 1.021 37 T CB 0.773 69.725 68.868 0.140 0.000 1.013 37 T HN 0.502 nan 8.240 nan 0.000 0.527 38 Y N 1.713 122.050 120.300 0.062 0.000 2.165 38 Y HA -0.135 4.426 4.550 0.019 0.000 0.286 38 Y C 2.634 178.574 175.900 0.066 0.000 1.155 38 Y CA 2.335 60.456 58.100 0.034 0.000 1.164 38 Y CB -1.171 37.286 38.460 -0.006 0.000 0.978 38 Y HN 0.784 nan 8.280 nan 0.000 0.513 39 T N -0.420 114.143 114.554 0.015 0.000 2.867 39 T HA -0.085 4.272 4.350 0.011 0.000 0.268 39 T C 2.042 176.703 174.700 -0.066 0.000 1.057 39 T CA 1.219 63.255 62.100 -0.107 0.000 1.136 39 T CB -0.913 67.951 68.868 -0.007 0.000 0.874 39 T HN 0.566 nan 8.240 nan 0.000 0.466 40 G N 0.080 108.896 108.800 0.026 0.000 2.408 40 G HA2 -0.221 3.746 3.960 0.011 0.000 0.217 40 G HA3 -0.221 3.746 3.960 0.011 0.000 0.217 40 G C 1.345 176.258 174.900 0.023 0.000 1.150 40 G CA 0.582 45.709 45.100 0.045 0.000 0.776 40 G HN 0.544 nan 8.290 nan 0.000 0.542 41 Y N 1.397 121.636 120.300 -0.102 0.000 2.145 41 Y HA -0.138 4.425 4.550 0.022 0.000 0.286 41 Y C 2.587 178.370 175.900 -0.195 0.000 1.145 41 Y CA 1.109 59.123 58.100 -0.145 0.000 1.148 41 Y CB -0.134 38.250 38.460 -0.126 0.000 0.981 41 Y HN 0.089 nan 8.280 nan 0.000 0.507 42 I N -0.316 120.088 120.570 -0.276 0.000 2.145 42 I HA -0.308 3.869 4.170 0.011 0.000 0.244 42 I C 2.481 178.435 176.117 -0.272 0.000 1.075 42 I CA 1.385 62.475 61.300 -0.350 0.000 1.332 42 I CB -1.734 36.079 38.000 -0.311 0.000 1.033 42 I HN 0.205 nan 8.210 nan 0.000 0.410 43 V N 0.787 120.591 119.914 -0.185 0.000 2.295 43 V HA -0.243 3.883 4.120 0.011 0.000 0.246 43 V C 2.648 178.656 176.094 -0.144 0.000 1.049 43 V CA 1.418 63.642 62.300 -0.127 0.000 1.024 43 V CB -0.480 31.302 31.823 -0.069 0.000 0.648 43 V HN 0.327 nan 8.190 nan 0.000 0.447 44 L N -1.016 120.105 121.223 -0.170 0.000 2.042 44 L HA -0.213 4.134 4.340 0.011 0.000 0.210 44 L C 2.546 179.273 176.870 -0.237 0.000 1.076 44 L CA 1.276 56.005 54.840 -0.184 0.000 0.749 44 L CB -0.514 41.417 42.059 -0.214 0.000 0.893 44 L HN 0.316 nan 8.230 nan 0.000 0.432 45 M N -0.728 118.655 119.600 -0.362 0.000 2.460 45 M HA -0.078 4.408 4.480 0.011 0.000 0.263 45 M C 2.258 178.433 176.300 -0.208 0.000 1.071 45 M CA 1.260 56.353 55.300 -0.345 0.000 1.096 45 M CB -1.325 30.960 32.600 -0.525 0.000 1.408 45 M HN 0.232 nan 8.290 nan 0.000 0.463 46 A N -0.255 122.459 122.820 -0.176 0.000 2.169 46 A HA 0.175 4.502 4.320 0.011 0.000 0.212 46 A C 1.133 178.662 177.584 -0.091 0.000 1.153 46 A CA 0.096 52.063 52.037 -0.117 0.000 0.756 46 A CB -0.253 18.685 19.000 -0.104 0.000 0.813 46 A HN 0.387 nan 8.150 nan 0.000 0.471 47 I N 1.677 122.191 120.570 -0.093 0.000 2.307 47 I HA 0.162 4.339 4.170 0.011 0.000 0.289 47 I C -0.326 175.753 176.117 -0.063 0.000 1.021 47 I CA -0.680 60.580 61.300 -0.067 0.000 1.224 47 I CB 0.913 38.879 38.000 -0.056 0.000 1.376 47 I HN 0.114 nan 8.210 nan 0.000 0.470 48 E N 4.834 125.003 120.200 -0.051 0.000 2.438 48 E HA -0.022 4.335 4.350 0.011 0.000 0.261 48 E C 0.767 177.346 176.600 -0.034 0.000 1.103 48 E CA 0.121 56.496 56.400 -0.043 0.000 0.959 48 E CB 0.622 30.301 29.700 -0.035 0.000 0.958 48 E HN 0.494 nan 8.360 nan 0.000 0.447 49 N N 1.320 120.003 118.700 -0.029 0.000 2.061 49 N HA -0.186 4.561 4.740 0.011 0.000 0.193 49 N C 0.403 175.905 175.510 -0.013 0.000 1.030 49 N CA 1.631 54.668 53.050 -0.021 0.000 0.856 49 N CB 0.041 38.519 38.487 -0.016 0.000 1.023 49 N HN 0.410 nan 8.380 nan 0.000 0.424 50 D N -0.481 119.912 120.400 -0.013 0.000 2.368 50 D HA 0.066 4.713 4.640 0.011 0.000 0.218 50 D C 0.190 176.483 176.300 -0.011 0.000 1.112 50 D CA -0.090 53.904 54.000 -0.009 0.000 0.834 50 D CB -0.185 40.610 40.800 -0.008 0.000 0.953 50 D HN 0.303 nan 8.370 nan 0.000 0.505 51 E N 1.143 121.335 120.200 -0.015 0.000 2.266 51 E HA 0.242 4.599 4.350 0.011 0.000 0.277 51 E C -0.632 175.960 176.600 -0.014 0.000 1.018 51 E CA -0.837 55.553 56.400 -0.017 0.000 0.840 51 E CB 1.013 30.699 29.700 -0.024 0.000 1.082 51 E HN -0.089 nan 8.360 nan 0.000 0.395 52 K N 4.663 125.055 120.400 -0.014 0.000 2.376 52 K HA 0.397 4.724 4.320 0.011 0.000 0.257 52 K C -1.834 174.756 176.600 -0.017 0.000 0.939 52 K CA -0.833 55.447 56.287 -0.013 0.000 0.809 52 K CB 1.002 33.497 32.500 -0.009 0.000 1.121 52 K HN 0.385 nan 8.250 nan 0.000 0.425 53 L N 4.372 125.583 121.223 -0.019 0.000 2.436 53 L HA 0.406 4.753 4.340 0.011 0.000 0.268 53 L C -1.073 175.783 176.870 -0.024 0.000 0.974 53 L CA -0.535 54.291 54.840 -0.024 0.000 0.826 53 L CB 1.634 43.675 42.059 -0.031 0.000 1.291 53 L HN 0.814 nan 8.230 nan 0.000 0.406 54 N N 4.475 123.160 118.700 -0.025 0.000 2.508 54 N HA 0.078 4.825 4.740 0.011 0.000 0.264 54 N C 0.848 176.341 175.510 -0.028 0.000 1.216 54 N CA 0.124 53.160 53.050 -0.023 0.000 0.943 54 N CB 0.585 39.059 38.487 -0.021 0.000 1.113 54 N HN 0.751 nan 8.380 nan 0.000 0.447 55 I N 0.698 121.254 120.570 -0.024 0.000 2.335 55 I HA -0.250 3.927 4.170 0.011 0.000 0.251 55 I C 2.370 178.466 176.117 -0.034 0.000 1.129 55 I CA 1.166 62.450 61.300 -0.026 0.000 1.402 55 I CB -0.256 37.733 38.000 -0.018 0.000 1.069 55 I HN 0.704 nan 8.210 nan 0.000 0.424 56 K N 1.650 122.030 120.400 -0.033 0.000 2.026 56 K HA -0.264 4.063 4.320 0.011 0.000 0.208 56 K C 2.252 178.818 176.600 -0.057 0.000 1.048 56 K CA 1.700 57.963 56.287 -0.041 0.000 0.929 56 K CB -0.089 32.390 32.500 -0.035 0.000 0.713 56 K HN 0.122 nan 8.250 nan 0.000 0.439 57 K N 0.460 120.828 120.400 -0.054 0.000 2.097 57 K HA -0.166 4.161 4.320 0.011 0.000 0.206 57 K C 2.199 178.751 176.600 -0.080 0.000 1.049 57 K CA 1.198 57.445 56.287 -0.067 0.000 0.933 57 K CB -0.142 32.325 32.500 -0.055 0.000 0.717 57 K HN 0.154 nan 8.250 nan 0.000 0.442 58 L N 0.897 122.080 121.223 -0.065 0.000 2.017 58 L HA -0.034 4.313 4.340 0.011 0.000 0.208 58 L C 2.171 178.992 176.870 -0.081 0.000 1.073 58 L CA 2.362 57.161 54.840 -0.068 0.000 0.745 58 L CB -1.170 40.859 42.059 -0.050 0.000 0.894 58 L HN 0.281 nan 8.230 nan 0.000 0.432 59 G N -0.935 107.821 108.800 -0.073 0.000 2.505 59 G HA2 -0.331 3.636 3.960 0.011 0.000 0.220 59 G HA3 -0.331 3.636 3.960 0.011 0.000 0.220 59 G C 1.433 176.250 174.900 -0.139 0.000 1.145 59 G CA 1.112 46.165 45.100 -0.079 0.000 0.761 59 G HN 0.588 nan 8.290 nan 0.000 0.571 60 E N -0.105 119.995 120.200 -0.166 0.000 2.106 60 E HA -0.054 4.303 4.350 0.011 0.000 0.192 60 E C 2.735 179.102 176.600 -0.389 0.000 0.984 60 E CA 0.443 56.678 56.400 -0.276 0.000 0.806 60 E CB -0.119 29.458 29.700 -0.205 0.000 0.750 60 E HN 0.340 nan 8.360 nan 0.000 0.458 61 R N 0.447 120.806 120.500 -0.235 0.000 2.120 61 R HA -0.100 4.246 4.340 0.011 0.000 0.234 61 R C 2.171 178.388 176.300 -0.138 0.000 1.123 61 R CA 1.504 57.491 56.100 -0.187 0.000 0.975 61 R CB 0.001 30.239 30.300 -0.104 0.000 0.866 61 R HN 0.204 nan 8.270 nan 0.000 0.446 62 V N -4.106 115.746 119.914 -0.103 0.000 3.427 62 V HA 0.244 4.371 4.120 0.011 0.000 0.305 62 V C -0.094 176.104 176.094 0.173 0.000 1.412 62 V CA -0.311 62.016 62.300 0.046 0.000 1.086 62 V CB -0.555 31.260 31.823 -0.014 0.000 0.964 62 V HN 0.234 nan 8.190 nan 0.000 0.439 63 F N -0.627 119.291 119.950 -0.053 0.000 3.080 63 F HA -0.187 4.325 4.527 -0.025 0.000 0.292 63 F C 0.154 175.916 175.800 -0.063 0.000 0.891 63 F CA 0.629 58.593 58.000 -0.059 0.000 1.086 63 F CB -1.683 37.262 39.000 -0.092 0.000 1.095 63 F HN 0.237 nan 8.300 nan 0.000 0.633 64 L N 0.505 121.752 121.223 0.040 0.000 2.365 64 L HA 0.472 4.819 4.340 0.011 0.000 0.273 64 L C 0.167 177.036 176.870 -0.001 0.000 1.000 64 L CA -1.185 53.668 54.840 0.022 0.000 0.819 64 L CB 1.574 43.637 42.059 0.007 0.000 1.284 64 L HN 0.047 nan 8.230 nan 0.000 0.418 65 D N 0.196 120.599 120.400 0.005 0.000 2.411 65 D HA 0.063 4.709 4.640 0.011 0.000 0.251 65 D C 1.002 177.300 176.300 -0.004 0.000 1.201 65 D CA -0.366 53.633 54.000 -0.002 0.000 0.996 65 D CB 0.961 41.764 40.800 0.004 0.000 1.101 65 D HN 0.492 nan 8.370 nan 0.000 0.504 66 S N -0.854 114.843 115.700 -0.006 0.000 2.423 66 S HA -0.042 4.435 4.470 0.011 0.000 0.231 66 S C 2.071 176.671 174.600 0.000 0.000 1.014 66 S CA 0.640 58.837 58.200 -0.005 0.000 0.965 66 S CB -1.091 62.106 63.200 -0.006 0.000 0.785 66 S HN 0.711 nan 8.310 nan 0.000 0.495 67 G N 1.424 110.226 108.800 0.003 0.000 2.450 67 G HA2 -0.123 3.843 3.960 0.011 0.000 0.220 67 G HA3 -0.123 3.843 3.960 0.011 0.000 0.220 67 G C 1.380 176.284 174.900 0.008 0.000 1.130 67 G CA 1.466 46.569 45.100 0.006 0.000 0.760 67 G HN 0.585 nan 8.290 nan 0.000 0.557 68 T N 0.224 114.782 114.554 0.008 0.000 3.021 68 T HA 0.087 4.443 4.350 0.011 0.000 0.245 68 T C 2.116 176.821 174.700 0.008 0.000 1.028 68 T CA 0.452 62.558 62.100 0.010 0.000 1.139 68 T CB -0.078 68.797 68.868 0.012 0.000 0.884 68 T HN 0.092 nan 8.240 nan 0.000 0.457 69 L N 1.703 122.928 121.223 0.003 0.000 2.093 69 L HA -0.006 4.341 4.340 0.011 0.000 0.208 69 L C 2.363 179.235 176.870 0.002 0.000 1.085 69 L CA 1.821 56.660 54.840 -0.001 0.000 0.755 69 L CB -1.214 40.839 42.059 -0.010 0.000 0.904 69 L HN 0.176 nan 8.230 nan 0.000 0.435 70 T N 1.030 115.586 114.554 0.003 0.000 2.674 70 T HA -0.065 4.292 4.350 0.011 0.000 0.265 70 T C -0.564 174.142 174.700 0.009 0.000 1.039 70 T CA 1.711 63.813 62.100 0.004 0.000 1.150 70 T CB -1.273 67.596 68.868 0.002 0.000 0.864 70 T HN 0.343 nan 8.240 nan 0.000 0.427 71 P HA 0.004 nan 4.420 nan 0.000 0.218 71 P C 1.735 179.047 177.300 0.020 0.000 1.149 71 P CA 0.737 63.846 63.100 0.015 0.000 0.817 71 P CB -0.190 31.520 31.700 0.016 0.000 0.785 72 L N -0.928 120.308 121.223 0.021 0.000 2.056 72 L HA -0.109 4.237 4.340 0.011 0.000 0.207 72 L C 2.507 179.396 176.870 0.031 0.000 1.078 72 L CA 1.368 56.225 54.840 0.029 0.000 0.749 72 L CB -0.634 41.439 42.059 0.023 0.000 0.901 72 L HN -0.072 nan 8.230 nan 0.000 0.433 73 L N -0.140 121.096 121.223 0.022 0.000 2.056 73 L HA -0.266 4.081 4.340 0.011 0.000 0.207 73 L C 2.652 179.536 176.870 0.024 0.000 1.078 73 L CA 1.339 56.193 54.840 0.023 0.000 0.749 73 L CB -0.552 41.514 42.059 0.012 0.000 0.901 73 L HN 0.292 nan 8.230 nan 0.000 0.433 74 K N 0.817 121.227 120.400 0.017 0.000 2.063 74 K HA -0.233 4.094 4.320 0.011 0.000 0.208 74 K C 2.095 178.704 176.600 0.014 0.000 1.048 74 K CA 1.587 57.882 56.287 0.013 0.000 0.928 74 K CB 0.052 32.558 32.500 0.010 0.000 0.713 74 K HN 0.225 nan 8.250 nan 0.000 0.442 75 K N 0.551 120.965 120.400 0.023 0.000 2.025 75 K HA -0.081 4.246 4.320 0.011 0.000 0.207 75 K C 2.214 178.833 176.600 0.030 0.000 1.049 75 K CA 1.421 57.724 56.287 0.026 0.000 0.933 75 K CB -0.166 32.358 32.500 0.040 0.000 0.714 75 K HN 0.150 nan 8.250 nan 0.000 0.438 76 L N 1.084 122.344 121.223 0.063 0.000 2.079 76 L HA -0.224 4.123 4.340 0.011 0.000 0.210 76 L C 2.607 179.504 176.870 0.046 0.000 1.081 76 L CA 1.311 56.216 54.840 0.108 0.000 0.752 76 L CB -0.365 41.778 42.059 0.139 0.000 0.896 76 L HN 0.335 nan 8.230 nan 0.000 0.433 77 E N 0.558 120.772 120.200 0.023 0.000 2.106 77 E HA -0.267 4.089 4.350 0.011 0.000 0.192 77 E C 2.245 178.821 176.600 -0.039 0.000 0.984 77 E CA 1.062 57.462 56.400 0.000 0.000 0.806 77 E CB 0.099 29.802 29.700 0.005 0.000 0.750 77 E HN 0.297 nan 8.360 nan 0.000 0.458 78 K N 0.747 121.123 120.400 -0.040 0.000 2.097 78 K HA -0.137 4.190 4.320 0.011 0.000 0.206 78 K C 1.466 177.999 176.600 -0.111 0.000 1.049 78 K CA 1.233 57.487 56.287 -0.054 0.000 0.933 78 K CB 0.093 32.573 32.500 -0.033 0.000 0.717 78 K HN -0.026 nan 8.250 nan 0.000 0.442 79 K N 0.765 121.061 120.400 -0.173 0.000 2.551 79 K HA -0.064 4.262 4.320 0.011 0.000 0.192 79 K C -0.141 176.111 176.600 -0.581 0.000 1.027 79 K CA 0.607 56.664 56.287 -0.383 0.000 1.059 79 K CB 0.046 32.264 32.500 -0.470 0.000 0.831 79 K HN 0.199 nan 8.250 nan 0.000 0.508 80 D N -1.117 119.110 120.400 -0.289 0.000 2.837 80 D HA -0.225 4.422 4.640 0.011 0.000 0.230 80 D C -0.220 176.030 176.300 -0.084 0.000 1.152 80 D CA 0.748 54.648 54.000 -0.165 0.000 0.736 80 D CB -0.830 39.898 40.800 -0.120 0.000 1.084 80 D HN 0.319 nan 8.370 nan 0.000 0.429 81 Y N -1.548 118.773 120.300 0.035 0.000 2.503 81 Y HA 0.270 4.829 4.550 0.015 0.000 0.277 81 Y C 1.310 177.220 175.900 0.017 0.000 1.102 81 Y CA 0.642 58.763 58.100 0.035 0.000 1.261 81 Y CB 0.242 38.728 38.460 0.043 0.000 1.096 81 Y HN 0.147 nan 8.280 nan 0.000 0.546 82 V N -1.643 118.362 119.914 0.152 0.000 3.040 82 V HA 0.838 4.965 4.120 0.011 0.000 0.312 82 V C -0.636 175.486 176.094 0.047 0.000 1.115 82 V CA -1.468 60.882 62.300 0.084 0.000 0.998 82 V CB 1.809 33.672 31.823 0.066 0.000 1.042 82 V HN -0.136 nan 8.190 nan 0.000 0.433 83 V N 1.580 121.513 119.914 0.032 0.000 2.555 83 V HA 0.733 4.860 4.120 0.011 0.000 0.302 83 V C -0.303 175.798 176.094 0.013 0.000 1.038 83 V CA -0.748 61.564 62.300 0.019 0.000 0.887 83 V CB 1.624 33.456 31.823 0.016 0.000 0.991 83 V HN 1.039 nan 8.190 nan 0.000 0.434 84 R N 3.526 124.031 120.500 0.009 0.000 2.294 84 R HA 0.706 5.053 4.340 0.011 0.000 0.319 84 R C -0.284 176.017 176.300 0.002 0.000 0.984 84 R CA -0.119 55.984 56.100 0.005 0.000 0.861 84 R CB 1.912 32.214 30.300 0.004 0.000 1.104 84 R HN 1.022 nan 8.270 nan 0.000 0.451 85 T N -1.223 113.331 114.554 0.000 0.000 2.893 85 T HA 0.598 4.955 4.350 0.011 0.000 0.293 85 T C 0.476 175.175 174.700 -0.003 0.000 1.027 85 T CA -0.947 61.152 62.100 -0.001 0.000 0.988 85 T CB 1.611 70.478 68.868 -0.001 0.000 1.043 85 T HN 0.689 nan 8.240 nan 0.000 0.461 95 Q N 4.931 124.727 119.800 -0.008 0.000 2.274 95 Q HA 0.615 4.962 4.340 0.011 0.000 0.260 95 Q C -0.955 175.041 176.000 -0.006 0.000 0.974 95 Q CA -0.733 55.065 55.803 -0.009 0.000 0.876 95 Q CB 3.175 31.908 28.738 -0.008 0.000 1.297 95 Q HN 0.395 nan 8.270 nan 0.000 0.446 96 I N 1.433 121.998 120.570 -0.009 0.000 2.509 96 I HA 0.446 4.623 4.170 0.011 0.000 0.293 96 I C 0.111 176.224 176.117 -0.005 0.000 1.020 96 I CA -0.485 60.812 61.300 -0.005 0.000 1.088 96 I CB 1.623 39.618 38.000 -0.008 0.000 1.267 96 I HN 0.695 nan 8.210 nan 0.000 0.430 97 S N 5.484 121.185 115.700 0.002 0.000 2.607 97 S HA 0.710 5.187 4.470 0.011 0.000 0.273 97 S C -0.824 173.784 174.600 0.014 0.000 1.148 97 S CA -0.978 57.224 58.200 0.002 0.000 0.833 97 S CB 1.707 64.909 63.200 0.002 0.000 1.130 97 S HN 0.393 nan 8.310 nan 0.000 0.470 98 L N 2.463 123.694 121.223 0.013 0.000 2.426 98 L HA 0.354 4.701 4.340 0.011 0.000 0.271 98 L C 1.319 178.213 176.870 0.041 0.000 1.169 98 L CA -0.504 54.354 54.840 0.030 0.000 0.836 98 L CB 0.853 42.921 42.059 0.015 0.000 1.112 98 L HN 1.020 nan 8.230 nan 0.000 0.465 99 T N -1.636 112.958 114.554 0.067 0.000 2.698 99 T HA 0.062 4.419 4.350 0.011 0.000 0.295 99 T C 1.017 175.754 174.700 0.061 0.000 1.007 99 T CA -0.747 61.390 62.100 0.062 0.000 0.980 99 T CB 0.868 69.783 68.868 0.077 0.000 1.036 99 T HN 0.492 nan 8.240 nan 0.000 0.526 100 E N -0.115 120.116 120.200 0.052 0.000 2.153 100 E HA -0.162 4.195 4.350 0.011 0.000 0.194 100 E C 2.130 178.772 176.600 0.071 0.000 0.988 100 E CA 1.270 57.699 56.400 0.049 0.000 0.811 100 E CB -0.401 29.322 29.700 0.038 0.000 0.746 100 E HN 0.874 nan 8.360 nan 0.000 0.466 101 Q N 0.125 119.984 119.800 0.097 0.000 2.123 101 Q HA -0.065 4.282 4.340 0.011 0.000 0.199 101 Q C 2.069 178.183 176.000 0.190 0.000 0.966 101 Q CA 1.525 57.414 55.803 0.144 0.000 0.845 101 Q CB -0.259 28.572 28.738 0.156 0.000 0.907 101 Q HN 0.252 nan 8.270 nan 0.000 0.439 102 G N 0.927 109.846 108.800 0.199 0.000 2.408 102 G HA2 -0.229 3.738 3.960 0.011 0.000 0.217 102 G HA3 -0.229 3.738 3.960 0.011 0.000 0.217 102 G C 1.249 176.170 174.900 0.036 0.000 1.150 102 G CA 0.755 45.934 45.100 0.132 0.000 0.776 102 G HN 0.311 nan 8.290 nan 0.000 0.542 103 K N 0.661 121.086 120.400 0.043 0.000 2.148 103 K HA 0.132 4.458 4.320 0.011 0.000 0.204 103 K C 2.822 179.436 176.600 0.024 0.000 1.050 103 K CA 0.848 57.146 56.287 0.018 0.000 0.942 103 K CB -0.152 32.359 32.500 0.020 0.000 0.724 103 K HN 0.252 nan 8.250 nan 0.000 0.446 104 A N 1.844 124.694 122.820 0.050 0.000 2.015 104 A HA -0.097 4.230 4.320 0.011 0.000 0.219 104 A C 2.037 179.660 177.584 0.065 0.000 1.163 104 A CA 1.155 53.227 52.037 0.058 0.000 0.646 104 A CB -0.666 18.378 19.000 0.074 0.000 0.806 104 A HN 0.496 nan 8.150 nan 0.000 0.448 105 I N -5.436 115.169 120.570 0.058 0.000 3.956 105 I HA 0.175 4.352 4.170 0.011 0.000 0.333 105 I C 1.341 177.432 176.117 -0.043 0.000 1.302 105 I CA 0.044 61.374 61.300 0.049 0.000 1.122 105 I CB 0.148 38.210 38.000 0.103 0.000 1.013 105 I HN -0.168 nan 8.210 nan 0.000 0.405 106 K N 1.311 121.683 120.400 -0.046 0.000 2.057 106 K HA -0.117 4.210 4.320 0.011 0.000 0.207 106 K C 2.227 178.797 176.600 -0.050 0.000 1.049 106 K CA 1.593 57.837 56.287 -0.073 0.000 0.931 106 K CB -0.424 32.040 32.500 -0.059 0.000 0.714 106 K HN 0.452 nan 8.250 nan 0.000 0.440 107 S N 0.880 116.569 115.700 -0.018 0.000 2.343 107 S HA -0.062 4.415 4.470 0.011 0.000 0.219 107 S C -0.985 173.616 174.600 0.002 0.000 1.033 107 S CA 1.207 59.405 58.200 -0.004 0.000 1.014 107 S CB -0.868 62.337 63.200 0.010 0.000 0.915 107 S HN 0.058 nan 8.310 nan 0.000 0.435 108 P HA -0.091 nan 4.420 nan 0.000 0.215 108 P C 1.595 178.874 177.300 -0.035 0.000 1.153 108 P CA 1.108 64.230 63.100 0.036 0.000 0.853 108 P CB -0.311 31.475 31.700 0.144 0.000 0.788 109 L N -0.471 120.686 121.223 -0.110 0.000 2.012 109 L HA -0.191 4.156 4.340 0.011 0.000 0.210 109 L C 2.765 179.704 176.870 0.115 0.000 1.073 109 L CA 1.863 56.668 54.840 -0.058 0.000 0.748 109 L CB -1.446 40.546 42.059 -0.112 0.000 0.891 109 L HN -0.043 nan 8.230 nan 0.000 0.431 110 A N -0.067 122.775 122.820 0.037 0.000 1.940 110 A HA -0.240 4.086 4.320 0.011 0.000 0.219 110 A C 2.135 179.769 177.584 0.083 0.000 1.176 110 A CA 1.844 53.922 52.037 0.068 0.000 0.631 110 A CB -0.486 18.522 19.000 0.014 0.000 0.814 110 A HN 0.494 nan 8.150 nan 0.000 0.446 111 E N -0.392 119.825 120.200 0.028 0.000 2.204 111 E HA -0.106 4.250 4.350 0.011 0.000 0.194 111 E C 1.756 178.311 176.600 -0.074 0.000 0.989 111 E CA 0.790 57.183 56.400 -0.010 0.000 0.824 111 E CB -0.281 29.407 29.700 -0.020 0.000 0.756 111 E HN 0.726 nan 8.360 nan 0.000 0.477 112 I N 0.814 121.332 120.570 -0.086 0.000 2.118 112 I HA -0.336 3.841 4.170 0.011 0.000 0.241 112 I C 2.383 178.388 176.117 -0.188 0.000 1.070 112 I CA 1.007 62.152 61.300 -0.257 0.000 1.327 112 I CB -0.318 37.561 38.000 -0.202 0.000 1.034 112 I HN 0.023 nan 8.210 nan 0.000 0.405 113 S N 0.283 116.076 115.700 0.154 0.000 2.387 113 S HA -0.157 4.319 4.470 0.011 0.000 0.230 113 S C 2.070 176.807 174.600 0.228 0.000 1.035 113 S CA 1.368 59.773 58.200 0.342 0.000 1.014 113 S CB -0.298 63.233 63.200 0.551 0.000 0.836 113 S HN 0.240 nan 8.310 nan 0.000 0.466 114 V N 1.932 121.910 119.914 0.107 0.000 2.295 114 V HA -0.216 3.911 4.120 0.011 0.000 0.246 114 V C 2.242 178.333 176.094 -0.005 0.000 1.049 114 V CA 1.660 64.004 62.300 0.073 0.000 1.024 114 V CB -0.606 31.235 31.823 0.029 0.000 0.648 114 V HN 0.457 nan 8.190 nan 0.000 0.447 115 K N -0.191 120.114 120.400 -0.157 0.000 2.020 115 K HA -0.199 4.128 4.320 0.011 0.000 0.212 115 K C 2.073 178.573 176.600 -0.166 0.000 1.050 115 K CA 1.780 57.914 56.287 -0.256 0.000 0.929 115 K CB -0.651 31.428 32.500 -0.702 0.000 0.714 115 K HN 0.326 nan 8.250 nan 0.000 0.443 116 V N 0.855 120.609 119.914 -0.266 0.000 2.223 116 V HA -0.236 3.891 4.120 0.011 0.000 0.244 116 V C 2.075 178.089 176.094 -0.134 0.000 1.045 116 V CA 1.881 63.998 62.300 -0.305 0.000 1.000 116 V CB -0.518 30.785 31.823 -0.867 0.000 0.635 116 V HN 0.171 nan 8.190 nan 0.000 0.445 117 F N 0.371 120.413 119.950 0.153 0.000 2.365 117 F HA -0.079 4.459 4.527 0.019 0.000 0.300 117 F C 2.341 178.316 175.800 0.290 0.000 1.090 117 F CA 1.190 59.382 58.000 0.321 0.000 1.408 117 F CB -0.639 38.445 39.000 0.140 0.000 1.060 117 F HN 0.175 nan 8.300 nan 0.000 0.534 118 N N 1.032 119.883 118.700 0.251 0.000 2.120 118 N HA -0.195 4.551 4.740 0.011 0.000 0.188 118 N C 1.583 177.144 175.510 0.086 0.000 1.024 118 N CA 1.373 54.509 53.050 0.142 0.000 0.852 118 N CB -0.193 38.334 38.487 0.066 0.000 1.003 118 N HN 0.361 nan 8.380 nan 0.000 0.424 119 E N -0.967 119.225 120.200 -0.014 0.000 2.396 119 E HA -0.113 4.244 4.350 0.011 0.000 0.200 119 E C -0.101 176.343 176.600 -0.260 0.000 1.023 119 E CA 0.278 56.574 56.400 -0.173 0.000 0.857 119 E CB -0.072 29.442 29.700 -0.310 0.000 0.775 119 E HN 0.297 nan 8.360 nan 0.000 0.525 120 F N 0.852 120.795 119.950 -0.011 0.000 2.382 120 F HA 0.128 4.663 4.527 0.014 0.000 0.331 120 F C 0.968 176.778 175.800 0.016 0.000 1.121 120 F CA -0.853 57.151 58.000 0.005 0.000 1.183 120 F CB 0.325 39.347 39.000 0.038 0.000 1.207 120 F HN -0.228 nan 8.300 nan 0.000 0.555 121 N N 3.399 122.207 118.700 0.179 0.000 2.558 121 N HA 0.308 5.055 4.740 0.011 0.000 0.233 121 N C -1.373 174.210 175.510 0.122 0.000 1.038 121 N CA -0.045 53.071 53.050 0.110 0.000 0.934 121 N CB 0.076 38.604 38.487 0.068 0.000 1.175 121 N HN 0.625 nan 8.380 nan 0.000 0.512 122 I N 1.870 122.511 120.570 0.119 0.000 2.571 122 I HA 0.355 4.532 4.170 0.011 0.000 0.289 122 I C -0.189 175.965 176.117 0.061 0.000 1.115 122 I CA -0.498 60.855 61.300 0.088 0.000 1.045 122 I CB 1.522 39.584 38.000 0.103 0.000 1.238 122 I HN 0.483 nan 8.210 nan 0.000 0.424 123 S N 4.567 120.289 115.700 0.037 0.000 2.634 123 S HA 0.306 4.782 4.470 0.011 0.000 0.261 123 S C 0.813 175.423 174.600 0.017 0.000 1.271 123 S CA -0.358 57.858 58.200 0.026 0.000 0.985 123 S CB 1.339 64.550 63.200 0.018 0.000 0.968 123 S HN 0.770 nan 8.310 nan 0.000 0.568 124 E N 0.456 120.663 120.200 0.013 0.000 2.051 124 E HA -0.195 4.162 4.350 0.011 0.000 0.192 124 E C 2.260 178.858 176.600 -0.004 0.000 0.991 124 E CA 1.219 57.621 56.400 0.004 0.000 0.799 124 E CB -0.186 29.517 29.700 0.004 0.000 0.748 124 E HN 0.719 nan 8.360 nan 0.000 0.449 125 R N 1.369 121.868 120.500 -0.001 0.000 2.096 125 R HA -0.174 4.173 4.340 0.011 0.000 0.235 125 R C 1.891 178.185 176.300 -0.010 0.000 1.127 125 R CA 1.625 57.722 56.100 -0.004 0.000 0.968 125 R CB 0.023 30.323 30.300 -0.001 0.000 0.861 125 R HN 0.137 nan 8.270 nan 0.000 0.440 126 E N -0.059 120.137 120.200 -0.007 0.000 2.072 126 E HA -0.158 4.199 4.350 0.011 0.000 0.191 126 E C 1.990 178.572 176.600 -0.031 0.000 0.985 126 E CA 1.175 57.567 56.400 -0.014 0.000 0.801 126 E CB -0.109 29.589 29.700 -0.004 0.000 0.750 126 E HN 0.514 nan 8.360 nan 0.000 0.452 127 A N 0.799 123.602 122.820 -0.030 0.000 1.902 127 A HA -0.176 4.151 4.320 0.011 0.000 0.217 127 A C 2.320 179.869 177.584 -0.058 0.000 1.181 127 A CA 1.618 53.622 52.037 -0.055 0.000 0.623 127 A CB -0.417 18.553 19.000 -0.050 0.000 0.818 127 A HN 0.113 nan 8.150 nan 0.000 0.443 128 S N 0.131 115.808 115.700 -0.038 0.000 2.368 128 S HA -0.138 4.339 4.470 0.011 0.000 0.225 128 S C 1.600 176.183 174.600 -0.029 0.000 1.030 128 S CA 1.379 59.560 58.200 -0.031 0.000 0.999 128 S CB -0.399 62.789 63.200 -0.019 0.000 0.844 128 S HN 0.601 nan 8.310 nan 0.000 0.459 129 D N 1.400 121.783 120.400 -0.028 0.000 2.117 129 D HA -0.008 4.639 4.640 0.011 0.000 0.197 129 D C 1.819 178.098 176.300 -0.035 0.000 0.987 129 D CA 0.784 54.770 54.000 -0.025 0.000 0.829 129 D CB -0.337 40.449 40.800 -0.023 0.000 0.961 129 D HN 0.342 nan 8.370 nan 0.000 0.460 130 I N 0.538 121.075 120.570 -0.055 0.000 2.179 130 I HA -0.224 3.952 4.170 0.011 0.000 0.242 130 I C 2.329 178.411 176.117 -0.057 0.000 1.088 130 I CA 0.663 61.919 61.300 -0.075 0.000 1.357 130 I CB -0.113 37.820 38.000 -0.112 0.000 1.051 130 I HN -0.043 nan 8.210 nan 0.000 0.409 131 I N 0.904 121.439 120.570 -0.058 0.000 2.163 131 I HA -0.359 3.818 4.170 0.011 0.000 0.243 131 I C 2.071 178.184 176.117 -0.006 0.000 1.085 131 I CA 2.032 63.308 61.300 -0.040 0.000 1.347 131 I CB -0.631 37.339 38.000 -0.051 0.000 1.044 131 I HN 0.307 nan 8.210 nan 0.000 0.408 132 N N 0.611 119.308 118.700 -0.005 0.000 2.120 132 N HA -0.186 4.561 4.740 0.011 0.000 0.188 132 N C 1.536 177.064 175.510 0.030 0.000 1.024 132 N CA 1.489 54.546 53.050 0.012 0.000 0.852 132 N CB -0.286 38.204 38.487 0.006 0.000 1.003 132 N HN 0.412 nan 8.380 nan 0.000 0.424 133 N N 0.658 119.371 118.700 0.023 0.000 2.069 133 N HA -0.124 4.622 4.740 0.011 0.000 0.191 133 N C 1.542 177.113 175.510 0.100 0.000 1.031 133 N CA 0.922 53.998 53.050 0.043 0.000 0.852 133 N CB -0.074 38.414 38.487 0.002 0.000 1.018 133 N HN 0.167 nan 8.380 nan 0.000 0.423 134 L N 0.181 121.459 121.223 0.093 0.000 2.179 134 L HA -0.013 4.334 4.340 0.011 0.000 0.208 134 L C 2.490 179.477 176.870 0.196 0.000 1.096 134 L CA 0.531 55.477 54.840 0.177 0.000 0.779 134 L CB -0.180 41.958 42.059 0.132 0.000 0.922 134 L HN 0.117 nan 8.230 nan 0.000 0.443 135 R N 1.067 121.635 120.500 0.113 0.000 2.075 135 R HA -0.180 4.166 4.340 0.011 0.000 0.232 135 R C 1.980 178.333 176.300 0.088 0.000 1.126 135 R CA 1.824 57.978 56.100 0.091 0.000 0.963 135 R CB -0.551 29.780 30.300 0.053 0.000 0.858 135 R HN 0.255 nan 8.270 nan 0.000 0.435 136 N N -0.248 118.506 118.700 0.090 0.000 2.025 136 N HA -0.215 4.531 4.740 0.011 0.000 0.194 136 N C 1.505 177.064 175.510 0.083 0.000 1.044 136 N CA 1.870 54.963 53.050 0.072 0.000 0.851 136 N CB -0.550 37.983 38.487 0.076 0.000 1.036 136 N HN 0.276 nan 8.380 nan 0.000 0.422 137 F N 0.675 120.622 119.950 -0.005 0.000 2.091 137 F HA -0.182 4.349 4.527 0.007 0.000 0.299 137 F C 2.139 177.875 175.800 -0.107 0.000 1.103 137 F CA 1.345 59.324 58.000 -0.036 0.000 1.228 137 F CB -0.581 38.444 39.000 0.043 0.000 0.984 137 F HN -0.045 nan 8.300 nan 0.000 0.477 138 V N 0.119 120.053 119.914 0.033 0.000 2.358 138 V HA -0.274 3.852 4.120 0.011 0.000 0.246 138 V C 2.561 178.565 176.094 -0.149 0.000 1.047 138 V CA 2.019 64.294 62.300 -0.041 0.000 1.035 138 V CB -0.989 30.921 31.823 0.144 0.000 0.658 138 V HN 0.594 nan 8.190 nan 0.000 0.452 139 S N -0.645 115.012 115.700 -0.072 0.000 2.522 139 S HA -0.064 4.413 4.470 0.011 0.000 0.227 139 S C 1.656 176.177 174.600 -0.132 0.000 0.986 139 S CA 0.673 58.840 58.200 -0.054 0.000 0.929 139 S CB -0.293 62.905 63.200 -0.003 0.000 0.769 139 S HN 0.624 nan 8.310 nan 0.000 0.529 140 K N 0.636 120.897 120.400 -0.232 0.000 2.404 140 K HA 0.265 4.592 4.320 0.011 0.000 0.194 140 K C 0.673 177.029 176.600 -0.405 0.000 1.023 140 K CA 0.119 56.253 56.287 -0.254 0.000 1.094 140 K CB 0.103 32.483 32.500 -0.200 0.000 0.841 140 K HN 0.381 nan 8.250 nan 0.000 0.523 141 N N -0.681 117.634 118.700 -0.643 0.000 2.324 141 N HA 0.114 4.860 4.740 0.011 0.000 0.235 141 N C -0.158 174.800 175.510 -0.920 0.000 1.162 141 N CA 0.422 52.861 53.050 -1.018 0.000 0.834 141 N CB 0.715 38.077 38.487 -1.875 0.000 1.354 141 N HN -0.088 nan 8.380 nan 0.000 0.471 142 F N 0.000 119.863 119.950 -0.145 0.000 2.286 142 F HA 0.000 4.527 4.527 0.000 0.000 0.279 142 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 142 F CB 0.000 38.886 39.000 -0.190 0.000 1.145 142 F HN 0.000 nan 8.300 nan 0.000 0.574