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 2fip_1_E DATA FIRST_RESID 2 DATA SEQUENCE PKTQRGIYHN LKESEYVASN TDVTFFFSSE LYLNKFLDGY QEYRKKFNKK DATA SEQUENCE IERVAVTPWN MDMLADITFY SEVEKRGFHA WLKGDNATWR EVHVYALRIM DATA SEQUENCE TKPNTLDWSR IQKPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.243 177.300 -0.096 0.000 1.155 2 P CA 0.000 63.153 63.100 0.089 0.000 0.800 2 P CB 0.000 31.734 31.700 0.056 0.000 0.726 3 K N 1.066 121.239 120.400 -0.378 0.000 2.561 3 K HA 0.251 4.572 4.320 0.002 0.000 0.280 3 K C 0.464 176.875 176.600 -0.315 0.000 0.975 3 K CA 0.586 56.410 56.287 -0.772 0.000 1.024 3 K CB 0.238 32.287 32.500 -0.753 0.000 0.883 3 K HN 0.597 nan 8.250 nan 0.000 0.496 4 T N 0.542 114.939 114.554 -0.262 0.000 2.788 4 T HA -0.006 4.345 4.350 0.002 0.000 0.280 4 T C 1.461 176.105 174.700 -0.093 0.000 0.984 4 T CA -0.375 61.662 62.100 -0.104 0.000 0.972 4 T CB 1.151 69.999 68.868 -0.032 0.000 1.039 4 T HN 0.701 nan 8.240 nan 0.000 0.530 5 Q N 1.190 120.961 119.800 -0.048 0.000 2.135 5 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 5 Q C 1.765 177.741 176.000 -0.040 0.000 0.981 5 Q CA 1.562 57.343 55.803 -0.036 0.000 0.856 5 Q CB -0.627 28.099 28.738 -0.021 0.000 0.902 5 Q HN 0.817 nan 8.270 nan 0.000 0.425 6 R N 0.444 120.917 120.500 -0.044 0.000 2.319 6 R HA 0.169 4.510 4.340 0.002 0.000 0.204 6 R C 0.663 176.923 176.300 -0.067 0.000 0.954 6 R CA 0.468 56.538 56.100 -0.049 0.000 1.066 6 R CB -0.055 30.218 30.300 -0.044 0.000 0.991 6 R HN 0.571 nan 8.270 nan 0.000 0.486 7 G N 1.381 110.135 108.800 -0.076 0.000 2.182 7 G HA2 -0.204 3.758 3.960 0.002 0.000 0.248 7 G HA3 -0.204 3.758 3.960 0.002 0.000 0.248 7 G C -0.078 174.786 174.900 -0.060 0.000 1.042 7 G CA -0.322 44.754 45.100 -0.041 0.000 0.775 7 G HN 0.139 nan 8.290 nan 0.000 0.501 8 I N -0.126 120.326 120.570 -0.197 0.000 2.493 8 I HA 0.481 4.653 4.170 0.002 0.000 0.298 8 I C -0.222 175.647 176.117 -0.413 0.000 0.998 8 I CA -1.738 59.415 61.300 -0.245 0.000 1.137 8 I CB 1.461 39.266 38.000 -0.326 0.000 1.310 8 I HN 0.075 nan 8.210 nan 0.000 0.445 9 Y N 4.194 124.417 120.300 -0.128 0.000 2.402 9 Y HA 0.304 4.855 4.550 0.002 0.000 0.332 9 Y C 1.393 177.190 175.900 -0.171 0.000 0.960 9 Y CA -0.420 57.623 58.100 -0.096 0.000 1.228 9 Y CB 0.861 39.329 38.460 0.013 0.000 1.120 9 Y HN 0.458 nan 8.280 nan 0.000 0.491 10 H N 0.921 120.075 119.070 0.139 0.000 2.548 10 H HA 0.013 4.570 4.556 0.002 0.000 0.268 10 H C 0.169 175.544 175.328 0.078 0.000 0.975 10 H CA 0.523 56.625 56.048 0.090 0.000 1.195 10 H CB 0.442 30.230 29.762 0.044 0.000 1.397 10 H HN 0.392 nan 8.280 nan 0.000 0.572 11 N N 1.057 119.861 118.700 0.174 0.000 2.626 11 N HA 0.068 4.809 4.740 0.002 0.000 0.249 11 N C 0.932 176.444 175.510 0.002 0.000 1.021 11 N CA -0.203 52.888 53.050 0.067 0.000 0.886 11 N CB 0.467 38.985 38.487 0.052 0.000 1.149 11 N HN 0.039 nan 8.380 nan 0.000 0.517 12 L N 2.449 123.640 121.223 -0.053 0.000 2.129 12 L HA -0.253 4.089 4.340 0.002 0.000 0.212 12 L C 2.339 178.986 176.870 -0.372 0.000 1.087 12 L CA 1.371 56.145 54.840 -0.111 0.000 0.757 12 L CB -0.275 41.762 42.059 -0.035 0.000 0.896 12 L HN 0.608 nan 8.230 nan 0.000 0.434 13 K N 0.500 120.509 120.400 -0.652 0.000 2.147 13 K HA -0.198 4.124 4.320 0.002 0.000 0.205 13 K C 1.429 177.786 176.600 -0.405 0.000 1.049 13 K CA 1.655 57.452 56.287 -0.816 0.000 0.936 13 K CB -0.236 31.879 32.500 -0.643 0.000 0.722 13 K HN 0.419 nan 8.250 nan 0.000 0.446 14 E N 1.356 121.399 120.200 -0.260 0.000 2.435 14 E HA -0.001 4.351 4.350 0.002 0.000 0.195 14 E C 0.228 176.542 176.600 -0.476 0.000 1.029 14 E CA -0.168 56.116 56.400 -0.193 0.000 0.865 14 E CB 0.305 29.999 29.700 -0.009 0.000 0.833 14 E HN 0.231 nan 8.360 nan 0.000 0.510 15 S N 1.519 116.825 115.700 -0.655 0.000 2.558 15 S HA -0.085 4.387 4.470 0.002 0.000 0.288 15 S C 0.856 175.073 174.600 -0.639 0.000 1.318 15 S CA -0.039 57.487 58.200 -1.123 0.000 1.056 15 S CB 0.462 63.425 63.200 -0.395 0.000 0.853 15 S HN 0.357 nan 8.310 nan 0.000 0.505 16 E N 3.128 122.820 120.200 -0.847 0.000 2.501 16 E HA 0.119 4.470 4.350 0.002 0.000 0.200 16 E C -0.898 175.475 176.600 -0.378 0.000 1.016 16 E CA -0.177 55.942 56.400 -0.470 0.000 0.921 16 E CB -0.008 29.465 29.700 -0.380 0.000 1.034 16 E HN 0.739 nan 8.360 nan 0.000 0.468 17 Y N 1.245 121.518 120.300 -0.046 0.000 2.593 17 Y HA 0.423 4.974 4.550 0.002 0.000 0.331 17 Y C -0.549 175.375 175.900 0.041 0.000 0.986 17 Y CA -1.139 56.981 58.100 0.032 0.000 1.262 17 Y CB 1.138 39.677 38.460 0.131 0.000 1.098 17 Y HN -0.111 nan 8.280 nan 0.000 0.506 18 V N 2.181 122.117 119.914 0.037 0.000 2.789 18 V HA 0.878 4.999 4.120 0.002 0.000 0.311 18 V C -0.451 175.605 176.094 -0.064 0.000 1.073 18 V CA -1.000 61.191 62.300 -0.181 0.000 0.921 18 V CB 1.865 33.344 31.823 -0.573 0.000 1.009 18 V HN 0.694 nan 8.190 nan 0.000 0.426 19 A N 2.168 124.986 122.820 -0.003 0.000 2.435 19 A HA 0.961 5.283 4.320 0.002 0.000 0.304 19 A C -0.563 177.101 177.584 0.134 0.000 1.064 19 A CA -0.521 51.602 52.037 0.143 0.000 0.727 19 A CB 2.138 21.323 19.000 0.309 0.000 1.284 19 A HN 0.969 nan 8.150 nan 0.000 0.415 20 S N 0.018 115.786 115.700 0.114 0.000 2.564 20 S HA 0.539 5.010 4.470 0.002 0.000 0.274 20 S C -0.479 173.779 174.600 -0.570 0.000 1.124 20 S CA -0.252 57.817 58.200 -0.218 0.000 0.869 20 S CB 1.185 64.237 63.200 -0.247 0.000 1.105 20 S HN 1.078 nan 8.310 nan 0.000 0.472 21 N N 1.121 119.143 118.700 -1.129 0.000 2.235 21 N HA 0.110 4.851 4.740 0.002 0.000 0.231 21 N C 0.666 175.822 175.510 -0.591 0.000 1.177 21 N CA 0.800 53.172 53.050 -1.130 0.000 0.874 21 N CB 0.006 37.388 38.487 -1.842 0.000 1.097 21 N HN 1.115 nan 8.380 nan 0.000 0.518 22 T N -4.615 109.678 114.554 -0.436 0.000 7.880 22 T HA -0.244 4.107 4.350 0.002 0.000 0.303 22 T C 0.343 174.896 174.700 -0.245 0.000 2.087 22 T CA 1.438 63.379 62.100 -0.265 0.000 3.396 22 T CB -1.876 66.878 68.868 -0.189 0.000 1.703 22 T HN 0.209 nan 8.240 nan 0.000 0.997 23 D N 0.205 120.403 120.400 -0.337 0.000 2.514 23 D HA 0.453 5.094 4.640 0.002 0.000 0.249 23 D C 0.568 176.597 176.300 -0.453 0.000 1.036 23 D CA 0.845 54.648 54.000 -0.329 0.000 0.911 23 D CB 0.971 41.606 40.800 -0.275 0.000 1.145 23 D HN 0.592 nan 8.370 nan 0.000 0.495 24 V N 0.366 119.947 119.914 -0.555 0.000 2.769 24 V HA 0.563 4.684 4.120 0.002 0.000 0.312 24 V C -0.236 175.575 176.094 -0.473 0.000 1.061 24 V CA -0.580 61.414 62.300 -0.510 0.000 0.931 24 V CB 2.280 33.766 31.823 -0.562 0.000 1.010 24 V HN -0.124 nan 8.190 nan 0.000 0.433 25 T N 3.897 118.264 114.554 -0.311 0.000 2.841 25 T HA 0.627 4.979 4.350 0.002 0.000 0.285 25 T C -0.864 173.648 174.700 -0.313 0.000 0.991 25 T CA -0.137 61.770 62.100 -0.323 0.000 0.966 25 T CB 0.746 69.423 68.868 -0.319 0.000 0.962 25 T HN 0.362 nan 8.240 nan 0.000 0.438 26 F N 2.132 121.794 119.950 -0.480 0.000 2.480 26 F HA 0.644 5.173 4.527 0.002 0.000 0.329 26 F C -0.422 174.853 175.800 -0.875 0.000 1.091 26 F CA -1.264 56.177 58.000 -0.931 0.000 0.972 26 F CB 1.423 39.407 39.000 -1.694 0.000 1.150 26 F HN 0.425 nan 8.300 nan 0.000 0.467 27 F N 2.177 121.807 119.950 -0.533 0.000 2.469 27 F HA 0.521 5.049 4.527 0.002 0.000 0.332 27 F C -0.636 174.931 175.800 -0.389 0.000 1.103 27 F CA -0.955 56.876 58.000 -0.281 0.000 0.979 27 F CB 1.293 40.231 39.000 -0.103 0.000 1.137 27 F HN 0.160 nan 8.300 nan 0.000 0.463 28 F N -0.062 120.008 119.950 0.200 0.000 2.538 28 F HA 0.313 4.842 4.527 0.002 0.000 0.325 28 F C 1.136 177.112 175.800 0.293 0.000 1.066 28 F CA -0.785 57.357 58.000 0.237 0.000 0.946 28 F CB 1.982 41.096 39.000 0.191 0.000 1.199 28 F HN 0.440 nan 8.300 nan 0.000 0.473 29 S N -0.782 115.189 115.700 0.452 0.000 2.527 29 S HA 0.158 4.629 4.470 0.002 0.000 0.222 29 S C 0.263 175.046 174.600 0.305 0.000 0.985 29 S CA 0.464 58.877 58.200 0.355 0.000 0.921 29 S CB -0.489 62.843 63.200 0.219 0.000 0.772 29 S HN 0.631 nan 8.310 nan 0.000 0.529 30 S N -0.641 115.159 115.700 0.166 0.000 2.570 30 S HA 0.471 4.942 4.470 0.002 0.000 0.270 30 S C 0.075 174.305 174.600 -0.617 0.000 1.149 30 S CA -0.733 57.311 58.200 -0.260 0.000 0.837 30 S CB 1.433 64.338 63.200 -0.492 0.000 1.124 30 S HN 0.102 nan 8.310 nan 0.000 0.465 31 E N -0.341 119.200 120.200 -1.098 0.000 2.204 31 E HA -0.079 4.272 4.350 0.002 0.000 0.194 31 E C 1.660 178.013 176.600 -0.412 0.000 0.989 31 E CA 0.830 56.704 56.400 -0.876 0.000 0.824 31 E CB -0.110 29.159 29.700 -0.718 0.000 0.756 31 E HN 0.598 nan 8.360 nan 0.000 0.477 32 L N 0.131 121.136 121.223 -0.364 0.000 2.046 32 L HA -0.193 4.148 4.340 0.002 0.000 0.208 32 L C 1.797 178.635 176.870 -0.055 0.000 1.077 32 L CA 1.655 56.366 54.840 -0.215 0.000 0.747 32 L CB -0.463 41.436 42.059 -0.267 0.000 0.896 32 L HN 0.182 nan 8.230 nan 0.000 0.432 33 Y N -1.058 119.161 120.300 -0.134 0.000 2.263 33 Y HA -0.111 4.440 4.550 0.002 0.000 0.292 33 Y C 2.324 178.020 175.900 -0.340 0.000 1.130 33 Y CA 0.893 58.943 58.100 -0.083 0.000 1.179 33 Y CB -1.063 37.467 38.460 0.117 0.000 0.998 33 Y HN 0.241 nan 8.280 nan 0.000 0.532 34 L N 0.781 121.736 121.223 -0.446 0.000 2.012 34 L HA -0.226 4.116 4.340 0.002 0.000 0.210 34 L C 1.803 178.407 176.870 -0.444 0.000 1.073 34 L CA 1.958 56.177 54.840 -1.035 0.000 0.748 34 L CB -0.810 40.907 42.059 -0.570 0.000 0.891 34 L HN 0.079 nan 8.230 nan 0.000 0.431 35 N N -0.124 118.451 118.700 -0.208 0.000 2.270 35 N HA -0.185 4.556 4.740 0.002 0.000 0.181 35 N C 1.796 177.312 175.510 0.009 0.000 1.016 35 N CA 1.226 54.234 53.050 -0.069 0.000 0.870 35 N CB -0.215 38.238 38.487 -0.058 0.000 0.979 35 N HN 0.484 nan 8.380 nan 0.000 0.431 36 K N 0.309 120.721 120.400 0.021 0.000 2.026 36 K HA -0.140 4.181 4.320 0.002 0.000 0.208 36 K C 2.017 178.709 176.600 0.152 0.000 1.048 36 K CA 0.960 57.294 56.287 0.079 0.000 0.929 36 K CB -0.237 32.303 32.500 0.065 0.000 0.713 36 K HN 0.068 nan 8.250 nan 0.000 0.439 37 F N 1.544 121.456 119.950 -0.064 0.000 2.075 37 F HA -0.159 4.369 4.527 0.002 0.000 0.297 37 F C 1.758 177.740 175.800 0.303 0.000 1.113 37 F CA 1.368 59.410 58.000 0.070 0.000 1.218 37 F CB -0.176 38.784 39.000 -0.066 0.000 0.984 37 F HN -0.040 nan 8.300 nan 0.000 0.472 38 L N 0.074 121.441 121.223 0.241 0.000 2.046 38 L HA -0.231 4.110 4.340 0.002 0.000 0.208 38 L C 1.823 178.807 176.870 0.190 0.000 1.077 38 L CA 1.487 56.487 54.840 0.267 0.000 0.747 38 L CB -0.789 41.391 42.059 0.203 0.000 0.896 38 L HN 0.151 nan 8.230 nan 0.000 0.432 39 D N -0.565 119.901 120.400 0.110 0.000 2.347 39 D HA -0.044 4.597 4.640 0.002 0.000 0.215 39 D C 1.796 178.092 176.300 -0.007 0.000 0.976 39 D CA 1.158 55.181 54.000 0.040 0.000 0.884 39 D CB 0.234 41.062 40.800 0.045 0.000 0.915 39 D HN 0.381 nan 8.370 nan 0.000 0.526 40 G N -0.151 108.688 108.800 0.064 0.000 3.104 40 G HA2 -0.055 3.907 3.960 0.002 0.000 0.237 40 G HA3 -0.055 3.907 3.960 0.002 0.000 0.237 40 G C 1.197 175.837 174.900 -0.434 0.000 1.035 40 G CA -0.170 44.896 45.100 -0.057 0.000 0.844 40 G HN 0.300 nan 8.290 nan 0.000 0.531 41 Y N 0.834 120.890 120.300 -0.406 0.000 2.274 41 Y HA -0.053 4.499 4.550 0.002 0.000 0.290 41 Y C 2.354 178.079 175.900 -0.291 0.000 1.145 41 Y CA 1.694 59.453 58.100 -0.569 0.000 1.203 41 Y CB -0.289 37.739 38.460 -0.720 0.000 0.984 41 Y HN 0.242 nan 8.280 nan 0.000 0.533 42 Q N 0.168 119.439 119.800 -0.881 0.000 2.079 42 Q HA -0.172 4.170 4.340 0.002 0.000 0.200 42 Q C 2.175 178.023 176.000 -0.254 0.000 0.974 42 Q CA 1.701 57.188 55.803 -0.526 0.000 0.840 42 Q CB -0.119 28.263 28.738 -0.593 0.000 0.898 42 Q HN 0.498 nan 8.270 nan 0.000 0.430 43 E N -0.244 119.800 120.200 -0.261 0.000 2.150 43 E HA -0.173 4.178 4.350 0.002 0.000 0.193 43 E C 1.419 177.931 176.600 -0.147 0.000 0.985 43 E CA 0.767 57.069 56.400 -0.164 0.000 0.814 43 E CB -0.100 29.518 29.700 -0.136 0.000 0.752 43 E HN 0.374 nan 8.360 nan 0.000 0.466 44 Y N 0.585 120.662 120.300 -0.371 0.000 2.293 44 Y HA -0.074 4.477 4.550 0.002 0.000 0.291 44 Y C 1.941 177.774 175.900 -0.113 0.000 1.137 44 Y CA 1.457 59.346 58.100 -0.352 0.000 1.202 44 Y CB 0.107 38.048 38.460 -0.865 0.000 0.990 44 Y HN -0.083 nan 8.280 nan 0.000 0.537 45 R N 0.110 120.593 120.500 -0.029 0.000 2.096 45 R HA -0.155 4.186 4.340 0.002 0.000 0.235 45 R C 2.163 178.480 176.300 0.028 0.000 1.127 45 R CA 1.796 57.923 56.100 0.045 0.000 0.968 45 R CB -0.119 30.237 30.300 0.094 0.000 0.861 45 R HN 0.320 nan 8.270 nan 0.000 0.440 46 K N 0.321 120.701 120.400 -0.033 0.000 2.062 46 K HA -0.111 4.210 4.320 0.002 0.000 0.205 46 K C 2.055 178.619 176.600 -0.059 0.000 1.051 46 K CA 0.879 57.148 56.287 -0.030 0.000 0.941 46 K CB -0.017 32.459 32.500 -0.041 0.000 0.719 46 K HN 0.045 nan 8.250 nan 0.000 0.440 47 K N 0.647 120.972 120.400 -0.126 0.000 2.097 47 K HA -0.148 4.173 4.320 0.002 0.000 0.205 47 K C 1.998 178.495 176.600 -0.173 0.000 1.050 47 K CA 1.093 57.285 56.287 -0.159 0.000 0.938 47 K CB -0.099 32.272 32.500 -0.215 0.000 0.718 47 K HN 0.024 nan 8.250 nan 0.000 0.442 48 F N 2.114 121.828 119.950 -0.392 0.000 2.113 48 F HA -0.175 4.353 4.527 0.002 0.000 0.297 48 F C 2.065 177.801 175.800 -0.107 0.000 1.103 48 F CA 1.966 59.792 58.000 -0.290 0.000 1.248 48 F CB -0.471 38.350 39.000 -0.299 0.000 0.999 48 F HN 0.154 nan 8.300 nan 0.000 0.475 49 N N 0.559 119.332 118.700 0.122 0.000 2.149 49 N HA -0.253 4.488 4.740 0.002 0.000 0.188 49 N C 1.923 177.400 175.510 -0.054 0.000 1.019 49 N CA 1.709 54.798 53.050 0.065 0.000 0.857 49 N CB -0.331 38.216 38.487 0.100 0.000 0.997 49 N HN 0.346 nan 8.380 nan 0.000 0.426 50 K N 0.485 120.844 120.400 -0.067 0.000 2.026 50 K HA -0.144 4.178 4.320 0.002 0.000 0.208 50 K C 1.770 178.301 176.600 -0.114 0.000 1.048 50 K CA 1.336 57.577 56.287 -0.076 0.000 0.929 50 K CB -0.038 32.422 32.500 -0.067 0.000 0.713 50 K HN 0.140 nan 8.250 nan 0.000 0.439 51 K N 0.304 120.600 120.400 -0.173 0.000 2.063 51 K HA -0.120 4.201 4.320 0.002 0.000 0.208 51 K C 2.060 178.530 176.600 -0.218 0.000 1.048 51 K CA 1.310 57.479 56.287 -0.197 0.000 0.928 51 K CB -0.089 32.259 32.500 -0.254 0.000 0.713 51 K HN 0.183 nan 8.250 nan 0.000 0.442 52 I N 1.633 122.018 120.570 -0.308 0.000 2.315 52 I HA -0.188 3.984 4.170 0.002 0.000 0.248 52 I C 2.013 178.063 176.117 -0.111 0.000 1.117 52 I CA 1.430 62.590 61.300 -0.233 0.000 1.404 52 I CB -0.851 36.997 38.000 -0.254 0.000 1.071 52 I HN 0.258 nan 8.210 nan 0.000 0.419 53 E N 0.613 120.758 120.200 -0.092 0.000 2.118 53 E HA -0.209 4.142 4.350 0.002 0.000 0.195 53 E C 2.253 178.820 176.600 -0.055 0.000 0.992 53 E CA 0.932 57.297 56.400 -0.058 0.000 0.804 53 E CB -0.024 29.647 29.700 -0.049 0.000 0.741 53 E HN 0.475 nan 8.360 nan 0.000 0.458 54 R N 0.124 120.586 120.500 -0.063 0.000 2.148 54 R HA -0.081 4.260 4.340 0.002 0.000 0.227 54 R C 2.274 178.548 176.300 -0.043 0.000 1.103 54 R CA 0.883 56.952 56.100 -0.050 0.000 0.983 54 R CB -0.029 30.239 30.300 -0.052 0.000 0.874 54 R HN 0.075 nan 8.270 nan 0.000 0.451 55 V N 0.141 120.026 119.914 -0.049 0.000 2.426 55 V HA 0.126 4.248 4.120 0.002 0.000 0.242 55 V C 0.786 176.866 176.094 -0.023 0.000 1.036 55 V CA 1.163 63.442 62.300 -0.034 0.000 1.044 55 V CB 0.083 31.884 31.823 -0.037 0.000 0.688 55 V HN 0.327 nan 8.190 nan 0.000 0.462 56 A N -0.578 122.227 122.820 -0.026 0.000 2.488 56 A HA 0.651 4.972 4.320 0.002 0.000 0.295 56 A C -1.150 176.417 177.584 -0.029 0.000 1.045 56 A CA -0.348 51.678 52.037 -0.018 0.000 0.703 56 A CB 1.587 20.589 19.000 0.003 0.000 1.271 56 A HN -0.049 nan 8.150 nan 0.000 0.400 57 V N 2.723 122.611 119.914 -0.044 0.000 2.498 57 V HA 0.674 4.795 4.120 0.002 0.000 0.279 57 V C 0.725 176.757 176.094 -0.103 0.000 1.048 57 V CA 0.749 63.009 62.300 -0.066 0.000 0.967 57 V CB 1.053 32.836 31.823 -0.067 0.000 0.988 57 V HN 1.234 nan 8.190 nan 0.000 0.473 58 T N 2.576 117.039 114.554 -0.151 0.000 2.841 58 T HA 0.565 4.916 4.350 0.002 0.000 0.296 58 T C -2.389 172.036 174.700 -0.457 0.000 1.166 58 T CA -1.348 60.560 62.100 -0.319 0.000 1.007 58 T CB 2.256 70.965 68.868 -0.265 0.000 1.253 58 T HN 0.443 nan 8.240 nan 0.000 0.511 59 P HA 0.268 nan 4.420 nan 0.000 0.257 59 P C -0.681 176.302 177.300 -0.528 0.000 1.325 59 P CA -0.391 62.267 63.100 -0.738 0.000 0.850 59 P CB -0.141 31.029 31.700 -0.883 0.000 1.324 60 W N 0.929 122.242 121.300 0.023 0.000 2.359 60 W HA 0.326 4.987 4.660 0.001 0.000 0.344 60 W C 0.772 177.317 176.519 0.043 0.000 1.170 60 W CA -1.196 56.166 57.345 0.030 0.000 1.296 60 W CB 0.280 29.762 29.460 0.036 0.000 1.197 60 W HN -0.167 nan 8.180 nan 0.000 0.618 61 N N 2.265 121.182 118.700 0.360 0.000 2.462 61 N HA 0.122 4.864 4.740 0.002 0.000 0.242 61 N C 0.213 175.848 175.510 0.209 0.000 1.010 61 N CA -0.085 53.094 53.050 0.216 0.000 0.939 61 N CB 0.586 39.166 38.487 0.155 0.000 1.127 61 N HN 0.363 nan 8.380 nan 0.000 0.509 62 M N 1.252 120.994 119.600 0.236 0.000 2.563 62 M HA 0.053 4.534 4.480 0.002 0.000 0.231 62 M C 0.334 176.756 176.300 0.203 0.000 1.136 62 M CA 0.062 55.526 55.300 0.275 0.000 1.026 62 M CB -0.354 32.507 32.600 0.436 0.000 1.597 62 M HN 0.428 nan 8.290 nan 0.000 0.495 63 D N 1.122 121.623 120.400 0.168 0.000 2.133 63 D HA -0.222 4.419 4.640 0.002 0.000 0.192 63 D C 1.778 178.174 176.300 0.159 0.000 1.001 63 D CA 1.442 55.536 54.000 0.158 0.000 0.844 63 D CB -0.095 40.807 40.800 0.170 0.000 0.944 63 D HN 0.252 nan 8.370 nan 0.000 0.447 64 M N 0.194 119.885 119.600 0.152 0.000 2.117 64 M HA -0.074 4.408 4.480 0.002 0.000 0.262 64 M C 1.835 178.222 176.300 0.145 0.000 1.065 64 M CA 0.976 56.396 55.300 0.199 0.000 1.114 64 M CB -0.475 32.208 32.600 0.138 0.000 1.361 64 M HN 0.072 nan 8.290 nan 0.000 0.408 65 L N 0.327 121.585 121.223 0.058 0.000 2.083 65 L HA 0.011 4.352 4.340 0.002 0.000 0.209 65 L C 2.264 178.975 176.870 -0.265 0.000 1.083 65 L CA 2.158 56.996 54.840 -0.003 0.000 0.752 65 L CB -1.290 40.849 42.059 0.133 0.000 0.899 65 L HN 0.330 nan 8.230 nan 0.000 0.433 66 A N -0.761 121.744 122.820 -0.525 0.000 1.902 66 A HA -0.203 4.118 4.320 0.002 0.000 0.217 66 A C 1.972 179.555 177.584 -0.002 0.000 1.181 66 A CA 1.803 53.369 52.037 -0.784 0.000 0.623 66 A CB -0.796 17.934 19.000 -0.450 0.000 0.818 66 A HN 0.522 nan 8.150 nan 0.000 0.443 67 D N 0.139 120.641 120.400 0.169 0.000 2.117 67 D HA -0.128 4.514 4.640 0.002 0.000 0.197 67 D C 1.844 178.422 176.300 0.464 0.000 0.987 67 D CA 1.204 55.422 54.000 0.364 0.000 0.829 67 D CB -0.395 40.688 40.800 0.473 0.000 0.961 67 D HN 0.527 nan 8.370 nan 0.000 0.460 68 I N 0.888 121.679 120.570 0.368 0.000 2.226 68 I HA -0.247 3.924 4.170 0.002 0.000 0.245 68 I C 2.259 178.539 176.117 0.273 0.000 1.100 68 I CA 1.144 62.649 61.300 0.341 0.000 1.374 68 I CB -0.334 37.739 38.000 0.121 0.000 1.057 68 I HN -0.013 nan 8.210 nan 0.000 0.413 69 T N 0.650 115.335 114.554 0.218 0.000 2.821 69 T HA -0.183 4.169 4.350 0.002 0.000 0.267 69 T C 1.674 176.475 174.700 0.168 0.000 1.046 69 T CA 1.262 63.511 62.100 0.249 0.000 1.139 69 T CB -0.358 68.705 68.868 0.326 0.000 0.871 69 T HN 0.209 nan 8.240 nan 0.000 0.454 70 F N 0.843 120.719 119.950 -0.123 0.000 2.186 70 F HA 0.025 4.554 4.527 0.002 0.000 0.299 70 F C 2.050 177.858 175.800 0.013 0.000 1.090 70 F CA 0.181 57.954 58.000 -0.379 0.000 1.307 70 F CB -0.694 38.007 39.000 -0.499 0.000 1.019 70 F HN 0.261 nan 8.300 nan 0.000 0.489 71 Y N 0.061 120.370 120.300 0.015 0.000 2.181 71 Y HA -0.261 4.290 4.550 0.002 0.000 0.288 71 Y C 2.517 178.217 175.900 -0.334 0.000 1.146 71 Y CA 1.875 59.777 58.100 -0.330 0.000 1.164 71 Y CB -0.435 37.478 38.460 -0.912 0.000 0.982 71 Y HN -0.021 nan 8.280 nan 0.000 0.515 72 S N 0.322 115.839 115.700 -0.305 0.000 2.399 72 S HA -0.182 4.289 4.470 0.002 0.000 0.231 72 S C 1.622 176.063 174.600 -0.264 0.000 1.022 72 S CA 1.567 59.604 58.200 -0.272 0.000 0.983 72 S CB -0.255 62.970 63.200 0.041 0.000 0.803 72 S HN 0.588 nan 8.310 nan 0.000 0.480 73 E N 0.404 120.469 120.200 -0.225 0.000 2.046 73 E HA -0.050 4.301 4.350 0.002 0.000 0.190 73 E C 2.134 178.520 176.600 -0.357 0.000 0.982 73 E CA 0.913 57.182 56.400 -0.218 0.000 0.800 73 E CB -0.136 29.478 29.700 -0.143 0.000 0.756 73 E HN 0.246 nan 8.360 nan 0.000 0.449 74 V N 1.273 120.886 119.914 -0.502 0.000 2.270 74 V HA -0.157 3.964 4.120 0.002 0.000 0.245 74 V C 1.101 176.788 176.094 -0.678 0.000 1.043 74 V CA 1.160 63.136 62.300 -0.540 0.000 1.014 74 V CB -0.183 31.353 31.823 -0.479 0.000 0.645 74 V HN 0.168 nan 8.190 nan 0.000 0.447 75 E N 1.061 120.913 120.200 -0.579 0.000 2.220 75 E HA 0.044 4.395 4.350 0.002 0.000 0.272 75 E C 0.742 177.044 176.600 -0.497 0.000 1.099 75 E CA 0.120 56.183 56.400 -0.563 0.000 0.907 75 E CB 0.602 29.891 29.700 -0.685 0.000 1.022 75 E HN 0.150 nan 8.360 nan 0.000 0.428 76 K N 4.141 124.267 120.400 -0.457 0.000 2.404 76 K HA 0.136 4.458 4.320 0.002 0.000 0.194 76 K C 0.256 176.841 176.600 -0.026 0.000 1.023 76 K CA 0.210 56.379 56.287 -0.197 0.000 1.094 76 K CB 0.422 32.855 32.500 -0.111 0.000 0.841 76 K HN 0.405 nan 8.250 nan 0.000 0.523 77 R N 0.617 121.134 120.500 0.028 0.000 2.700 77 R HA 0.258 4.600 4.340 0.002 0.000 0.377 77 R C 0.123 176.443 176.300 0.032 0.000 1.130 77 R CA -0.003 56.141 56.100 0.073 0.000 1.055 77 R CB 0.897 31.287 30.300 0.150 0.000 1.387 77 R HN 0.179 nan 8.270 nan 0.000 0.580 78 G N 0.960 109.741 108.800 -0.031 0.000 2.343 78 G HA2 -0.092 3.869 3.960 0.002 0.000 0.465 78 G HA3 -0.092 3.869 3.960 0.002 0.000 0.465 78 G C -1.788 173.100 174.900 -0.022 0.000 1.282 78 G CA -0.992 44.108 45.100 0.001 0.000 0.996 78 G HN 0.120 nan 8.290 nan 0.000 0.521 79 F N 1.018 120.932 119.950 -0.061 0.000 2.539 79 F HA 0.756 5.285 4.527 0.002 0.000 0.318 79 F C -0.603 175.318 175.800 0.202 0.000 1.135 79 F CA -0.652 57.349 58.000 0.002 0.000 0.915 79 F CB 2.149 41.169 39.000 0.033 0.000 1.176 79 F HN 0.889 nan 8.300 nan 0.000 0.440 80 H N 4.419 123.365 119.070 -0.207 0.000 3.017 80 H HA 0.781 5.338 4.556 0.002 0.000 0.340 80 H C -1.870 173.412 175.328 -0.076 0.000 1.014 80 H CA -0.198 55.817 56.048 -0.055 0.000 1.341 80 H CB 1.467 31.170 29.762 -0.098 0.000 1.739 80 H HN 0.919 nan 8.280 nan 0.000 0.506 81 A N 3.267 125.852 122.820 -0.391 0.000 2.566 81 A HA 0.672 4.994 4.320 0.002 0.000 0.292 81 A C -1.818 175.857 177.584 0.151 0.000 1.112 81 A CA -0.764 51.233 52.037 -0.067 0.000 0.707 81 A CB 1.308 20.383 19.000 0.124 0.000 1.302 81 A HN 0.451 nan 8.150 nan 0.000 0.409 82 W N -0.602 120.678 121.300 -0.032 0.000 2.799 82 W HA 0.730 5.391 4.660 0.002 0.000 0.349 82 W C -1.081 175.373 176.519 -0.107 0.000 1.100 82 W CA -0.982 56.336 57.345 -0.044 0.000 1.174 82 W CB 1.839 31.321 29.460 0.037 0.000 1.427 82 W HN 0.534 nan 8.180 nan 0.000 0.547 83 L N 3.021 124.300 121.223 0.094 0.000 2.439 83 L HA 0.392 4.733 4.340 0.002 0.000 0.270 83 L C -0.219 176.603 176.870 -0.080 0.000 0.972 83 L CA -1.060 53.730 54.840 -0.083 0.000 0.836 83 L CB 1.274 43.277 42.059 -0.094 0.000 1.255 83 L HN 0.456 nan 8.230 nan 0.000 0.404 84 K N 4.254 124.588 120.400 -0.111 0.000 3.148 84 K HA -0.127 4.195 4.320 0.002 0.000 0.267 84 K C 0.912 177.479 176.600 -0.056 0.000 0.996 84 K CA 1.145 57.385 56.287 -0.079 0.000 0.737 84 K CB -1.708 30.747 32.500 -0.076 0.000 1.308 84 K HN 1.312 nan 8.250 nan 0.000 0.470 85 G N -0.951 107.854 108.800 0.009 0.000 2.184 85 G HA2 -0.329 3.632 3.960 0.002 0.000 0.264 85 G HA3 -0.329 3.632 3.960 0.002 0.000 0.264 85 G C -0.316 174.358 174.900 -0.378 0.000 0.975 85 G CA 0.432 45.507 45.100 -0.041 0.000 0.642 85 G HN 0.508 nan 8.290 nan 0.000 0.536 86 D N -0.364 119.827 120.400 -0.349 0.000 2.527 86 D HA 0.501 5.142 4.640 0.002 0.000 0.233 86 D C -0.029 175.977 176.300 -0.489 0.000 1.063 86 D CA -0.773 52.922 54.000 -0.507 0.000 0.880 86 D CB 0.606 41.247 40.800 -0.265 0.000 1.457 86 D HN 0.211 nan 8.370 nan 0.000 0.475 87 N N 0.348 118.721 118.700 -0.546 0.000 2.356 87 N HA 0.374 5.115 4.740 0.002 0.000 0.252 87 N C -0.926 174.566 175.510 -0.031 0.000 1.241 87 N CA 0.261 53.188 53.050 -0.204 0.000 0.861 87 N CB 0.490 38.935 38.487 -0.070 0.000 1.075 87 N HN 0.414 nan 8.380 nan 0.000 0.461 88 A N 1.070 123.941 122.820 0.085 0.000 2.414 88 A HA 0.620 4.941 4.320 0.002 0.000 0.306 88 A C 0.159 177.869 177.584 0.210 0.000 1.054 88 A CA -0.873 51.236 52.037 0.120 0.000 0.724 88 A CB 0.758 19.831 19.000 0.121 0.000 1.267 88 A HN 0.614 nan 8.150 nan 0.000 0.418 89 T N -1.602 113.075 114.554 0.205 0.000 2.816 89 T HA 0.223 4.574 4.350 0.002 0.000 0.282 89 T C 0.892 175.802 174.700 0.350 0.000 0.993 89 T CA 0.172 62.435 62.100 0.272 0.000 0.994 89 T CB 0.437 69.430 68.868 0.207 0.000 1.025 89 T HN 0.871 nan 8.240 nan 0.000 0.529 90 W N 1.398 122.762 121.300 0.105 0.000 2.321 90 W HA -0.155 4.506 4.660 0.002 0.000 0.306 90 W C 2.736 179.322 176.519 0.111 0.000 1.217 90 W CA 1.564 58.834 57.345 -0.124 0.000 1.257 90 W CB -0.130 29.086 29.460 -0.407 0.000 1.145 90 W HN 0.800 nan 8.180 nan 0.000 0.509 91 R N 0.443 121.084 120.500 0.235 0.000 2.075 91 R HA -0.162 4.180 4.340 0.002 0.000 0.232 91 R C 2.081 178.415 176.300 0.056 0.000 1.126 91 R CA 1.993 58.132 56.100 0.066 0.000 0.963 91 R CB -0.519 29.875 30.300 0.157 0.000 0.858 91 R HN 0.272 nan 8.270 nan 0.000 0.435 92 E N -0.202 120.063 120.200 0.108 0.000 2.153 92 E HA -0.144 4.208 4.350 0.002 0.000 0.194 92 E C 1.901 178.571 176.600 0.116 0.000 0.988 92 E CA 1.325 57.787 56.400 0.102 0.000 0.811 92 E CB 0.123 29.885 29.700 0.103 0.000 0.746 92 E HN 0.181 nan 8.360 nan 0.000 0.466 93 V N 0.516 120.506 119.914 0.125 0.000 2.548 93 V HA -0.209 3.912 4.120 0.002 0.000 0.249 93 V C 1.684 177.799 176.094 0.035 0.000 1.055 93 V CA 1.796 64.180 62.300 0.139 0.000 1.065 93 V CB -0.504 31.478 31.823 0.265 0.000 0.681 93 V HN 0.256 nan 8.190 nan 0.000 0.462 94 H N -0.798 118.210 119.070 -0.104 0.000 2.428 94 H HA -0.053 4.504 4.556 0.002 0.000 0.296 94 H C 2.172 177.465 175.328 -0.060 0.000 1.062 94 H CA 1.553 57.506 56.048 -0.158 0.000 1.350 94 H CB -0.018 29.498 29.762 -0.410 0.000 1.403 94 H HN 0.203 nan 8.280 nan 0.000 0.533 95 V N 0.239 120.198 119.914 0.076 0.000 2.427 95 V HA -0.277 3.844 4.120 0.002 0.000 0.248 95 V C 1.959 178.081 176.094 0.047 0.000 1.051 95 V CA 1.828 64.157 62.300 0.049 0.000 1.048 95 V CB -0.580 31.274 31.823 0.052 0.000 0.666 95 V HN 0.510 nan 8.190 nan 0.000 0.456 96 Y N 1.493 121.781 120.300 -0.020 0.000 2.200 96 Y HA -0.115 4.436 4.550 0.002 0.000 0.290 96 Y C 2.333 178.212 175.900 -0.035 0.000 1.137 96 Y CA 1.399 59.483 58.100 -0.027 0.000 1.163 96 Y CB -0.466 37.983 38.460 -0.017 0.000 0.988 96 Y HN 0.135 nan 8.280 nan 0.000 0.518 97 A N 0.712 123.478 122.820 -0.090 0.000 1.933 97 A HA -0.145 4.176 4.320 0.002 0.000 0.218 97 A C 2.365 179.838 177.584 -0.185 0.000 1.175 97 A CA 1.664 53.605 52.037 -0.160 0.000 0.628 97 A CB -1.119 17.867 19.000 -0.023 0.000 0.814 97 A HN 0.595 nan 8.150 nan 0.000 0.444 98 L N -1.090 120.056 121.223 -0.128 0.000 2.046 98 L HA -0.178 4.163 4.340 0.002 0.000 0.208 98 L C 2.879 179.608 176.870 -0.236 0.000 1.077 98 L CA 1.752 56.504 54.840 -0.147 0.000 0.747 98 L CB -0.367 41.638 42.059 -0.090 0.000 0.896 98 L HN 0.509 nan 8.230 nan 0.000 0.432 99 R N 0.049 120.408 120.500 -0.235 0.000 2.066 99 R HA -0.184 4.157 4.340 0.002 0.000 0.232 99 R C 2.122 178.240 176.300 -0.304 0.000 1.131 99 R CA 1.487 57.439 56.100 -0.246 0.000 0.955 99 R CB -0.232 29.954 30.300 -0.189 0.000 0.851 99 R HN 0.194 nan 8.270 nan 0.000 0.432 100 I N 0.994 121.313 120.570 -0.418 0.000 3.176 100 I HA -0.127 4.044 4.170 0.002 0.000 0.275 100 I C 2.122 178.091 176.117 -0.247 0.000 1.298 100 I CA 0.790 61.859 61.300 -0.386 0.000 1.445 100 I CB -0.097 37.518 38.000 -0.643 0.000 1.075 100 I HN 0.284 nan 8.210 nan 0.000 0.482 101 M N -0.319 119.126 119.600 -0.258 0.000 2.279 101 M HA -0.194 4.287 4.480 0.002 0.000 0.264 101 M C 1.964 178.145 176.300 -0.199 0.000 1.062 101 M CA 1.949 57.131 55.300 -0.196 0.000 1.099 101 M CB -0.245 32.185 32.600 -0.283 0.000 1.394 101 M HN 0.430 nan 8.290 nan 0.000 0.426 102 T N -2.218 112.133 114.554 -0.337 0.000 3.148 102 T HA 0.086 4.437 4.350 0.002 0.000 0.253 102 T C 0.425 175.121 174.700 -0.006 0.000 1.134 102 T CA 0.075 62.021 62.100 -0.257 0.000 1.051 102 T CB -0.238 68.416 68.868 -0.356 0.000 0.959 102 T HN 0.270 nan 8.240 nan 0.000 0.525 103 K N 2.470 122.854 120.400 -0.026 0.000 2.183 103 K HA 0.282 4.603 4.320 0.002 0.000 0.274 103 K C -1.621 175.008 176.600 0.049 0.000 1.009 103 K CA -2.357 53.934 56.287 0.007 0.000 0.888 103 K CB 1.659 34.140 32.500 -0.032 0.000 1.078 103 K HN -0.050 nan 8.250 nan 0.000 0.459 104 P HA -0.177 nan 4.420 nan 0.000 0.217 104 P C -0.352 176.978 177.300 0.050 0.000 1.151 104 P CA 1.117 64.256 63.100 0.066 0.000 0.828 104 P CB -0.148 31.585 31.700 0.056 0.000 0.788 105 N N -0.211 118.509 118.700 0.033 0.000 2.503 105 N HA 0.182 4.923 4.740 0.002 0.000 0.267 105 N C -0.765 174.762 175.510 0.028 0.000 1.214 105 N CA -0.128 52.938 53.050 0.026 0.000 0.959 105 N CB 0.215 38.710 38.487 0.013 0.000 1.142 105 N HN -0.257 nan 8.380 nan 0.000 0.455 106 T N 1.412 115.987 114.554 0.036 0.000 2.841 106 T HA 0.328 4.679 4.350 0.002 0.000 0.285 106 T C -0.217 174.497 174.700 0.025 0.000 0.991 106 T CA -0.628 61.500 62.100 0.047 0.000 0.966 106 T CB 0.535 69.457 68.868 0.090 0.000 0.962 106 T HN 0.340 nan 8.240 nan 0.000 0.438 107 L N 3.213 124.424 121.223 -0.020 0.000 2.349 107 L HA 0.402 4.744 4.340 0.002 0.000 0.275 107 L C 0.543 177.334 176.870 -0.132 0.000 1.115 107 L CA -0.659 54.119 54.840 -0.103 0.000 0.820 107 L CB 0.533 42.474 42.059 -0.196 0.000 1.135 107 L HN 0.544 nan 8.230 nan 0.000 0.445 108 D N 0.908 121.248 120.400 -0.100 0.000 2.432 108 D HA 0.284 4.925 4.640 0.002 0.000 0.258 108 D C -0.951 175.190 176.300 -0.264 0.000 1.146 108 D CA -0.124 53.879 54.000 0.005 0.000 1.015 108 D CB 1.249 42.152 40.800 0.171 0.000 1.107 108 D HN 0.233 nan 8.370 nan 0.000 0.529 109 W N 0.032 121.236 121.300 -0.161 0.000 2.551 109 W HA 0.438 5.099 4.660 0.002 0.000 0.330 109 W C -0.075 176.432 176.519 -0.021 0.000 1.063 109 W CA -0.326 56.897 57.345 -0.204 0.000 1.222 109 W CB 1.409 30.594 29.460 -0.458 0.000 1.349 109 W HN -0.032 nan 8.180 nan 0.000 0.536 110 S N 1.543 117.353 115.700 0.182 0.000 2.549 110 S HA 0.485 4.956 4.470 0.002 0.000 0.280 110 S C -0.712 173.956 174.600 0.113 0.000 1.109 110 S CA -1.048 57.233 58.200 0.135 0.000 0.905 110 S CB 1.981 65.213 63.200 0.052 0.000 1.081 110 S HN 0.490 nan 8.310 nan 0.000 0.477 111 R N 2.138 122.693 120.500 0.091 0.000 2.543 111 R HA 0.511 4.852 4.340 0.002 0.000 0.277 111 R C -0.469 175.835 176.300 0.007 0.000 1.074 111 R CA -0.038 56.092 56.100 0.049 0.000 1.076 111 R CB 0.064 30.390 30.300 0.043 0.000 0.993 111 R HN 0.712 nan 8.270 nan 0.000 0.459 112 I N -0.575 119.975 120.570 -0.034 0.000 2.969 112 I HA 0.385 4.557 4.170 0.002 0.000 0.307 112 I C -0.951 175.122 176.117 -0.072 0.000 1.149 112 I CA -1.455 59.810 61.300 -0.059 0.000 1.008 112 I CB 2.219 40.161 38.000 -0.097 0.000 1.232 112 I HN 0.406 nan 8.210 nan 0.000 0.435 113 Q N 2.232 121.997 119.800 -0.058 0.000 2.368 113 Q HA 0.207 4.548 4.340 0.002 0.000 0.237 113 Q C -0.540 175.403 176.000 -0.095 0.000 0.987 113 Q CA -0.365 55.403 55.803 -0.058 0.000 0.896 113 Q CB 0.956 29.676 28.738 -0.030 0.000 1.241 113 Q HN 0.590 nan 8.270 nan 0.000 0.485 114 K N 3.412 123.751 120.400 -0.102 0.000 2.441 114 K HA -0.044 4.278 4.320 0.002 0.000 0.273 114 K C -1.926 174.646 176.600 -0.046 0.000 1.090 114 K CA -0.537 55.687 56.287 -0.104 0.000 1.158 114 K CB 0.157 32.611 32.500 -0.075 0.000 0.847 114 K HN 0.338 nan 8.250 nan 0.000 0.483 115 P HA 0.256 nan 4.420 nan 0.000 0.293 115 P C -0.880 176.583 177.300 0.272 0.000 1.304 115 P CA -0.434 62.709 63.100 0.072 0.000 0.767 115 P CB 1.043 32.764 31.700 0.035 0.000 1.247 116 R N 0.000 120.724 120.500 0.373 0.000 2.786 116 R HA 0.000 4.341 4.340 0.002 0.000 0.208 116 R CA 0.000 56.311 56.100 0.352 0.000 0.921 116 R CB 0.000 30.397 30.300 0.162 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535