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_B 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 0.000 177.248 177.300 -0.086 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.711 31.700 0.018 0.000 0.726 3 K N 1.357 121.592 120.400 -0.275 0.000 2.511 3 K HA 0.273 4.687 4.320 0.156 0.000 0.280 3 K C 0.558 177.007 176.600 -0.252 0.000 1.008 3 K CA 0.468 56.401 56.287 -0.589 0.000 1.050 3 K CB 0.299 32.409 32.500 -0.650 0.000 0.889 3 K HN 0.610 nan 8.250 nan 0.000 0.484 4 T N 0.645 115.078 114.554 -0.202 0.000 2.754 4 T HA -0.011 4.432 4.350 0.156 0.000 0.286 4 T C 1.376 176.030 174.700 -0.077 0.000 0.997 4 T CA -0.071 61.983 62.100 -0.078 0.000 0.982 4 T CB 1.080 69.944 68.868 -0.006 0.000 1.027 4 T HN 0.745 nan 8.240 nan 0.000 0.529 5 Q N 0.207 119.982 119.800 -0.041 0.000 2.291 5 Q HA -0.100 4.333 4.340 0.156 0.000 0.206 5 Q C 1.783 177.761 176.000 -0.037 0.000 0.976 5 Q CA 1.045 56.828 55.803 -0.034 0.000 0.875 5 Q CB -0.258 28.467 28.738 -0.021 0.000 0.927 5 Q HN 0.662 nan 8.270 nan 0.000 0.450 6 R N 0.084 120.558 120.500 -0.043 0.000 2.359 6 R HA 0.159 4.593 4.340 0.156 0.000 0.231 6 R C 0.476 176.733 176.300 -0.071 0.000 0.913 6 R CA 0.408 56.478 56.100 -0.050 0.000 1.075 6 R CB 0.569 30.842 30.300 -0.045 0.000 1.087 6 R HN 0.517 nan 8.270 nan 0.000 0.515 7 G N 1.400 110.152 108.800 -0.080 0.000 2.137 7 G HA2 -0.206 3.847 3.960 0.156 0.000 0.237 7 G HA3 -0.206 3.847 3.960 0.156 0.000 0.237 7 G C -0.006 174.838 174.900 -0.093 0.000 1.002 7 G CA -0.298 44.763 45.100 -0.064 0.000 0.702 7 G HN 0.133 nan 8.290 nan 0.000 0.515 8 I N 0.071 120.533 120.570 -0.181 0.000 2.437 8 I HA 0.473 4.736 4.170 0.156 0.000 0.298 8 I C -0.122 175.813 176.117 -0.303 0.000 0.984 8 I CA -1.737 59.437 61.300 -0.211 0.000 1.214 8 I CB 1.178 39.004 38.000 -0.289 0.000 1.365 8 I HN 0.065 nan 8.210 nan 0.000 0.469 9 Y N 4.272 124.532 120.300 -0.067 0.000 2.402 9 Y HA 0.263 4.907 4.550 0.157 0.000 0.332 9 Y C 1.091 176.935 175.900 -0.094 0.000 0.960 9 Y CA -0.286 57.803 58.100 -0.017 0.000 1.228 9 Y CB 0.793 39.289 38.460 0.060 0.000 1.120 9 Y HN 0.523 nan 8.280 nan 0.000 0.491 10 H N 0.554 119.702 119.070 0.130 0.000 2.529 10 H HA -0.027 4.623 4.556 0.156 0.000 0.277 10 H C 0.449 175.822 175.328 0.075 0.000 0.999 10 H CA 0.721 56.821 56.048 0.086 0.000 1.256 10 H CB 0.378 30.166 29.762 0.042 0.000 1.402 10 H HN 0.503 nan 8.280 nan 0.000 0.566 11 N N 0.726 119.535 118.700 0.182 0.000 2.546 11 N HA 0.082 4.916 4.740 0.156 0.000 0.238 11 N C 0.470 175.993 175.510 0.020 0.000 0.984 11 N CA -0.176 52.918 53.050 0.074 0.000 0.935 11 N CB 0.637 39.160 38.487 0.060 0.000 1.122 11 N HN 0.150 nan 8.380 nan 0.000 0.510 12 L N 3.011 124.197 121.223 -0.061 0.000 2.127 12 L HA -0.203 4.231 4.340 0.156 0.000 0.211 12 L C 2.540 179.193 176.870 -0.362 0.000 1.089 12 L CA 1.176 55.942 54.840 -0.123 0.000 0.757 12 L CB -0.307 41.696 42.059 -0.093 0.000 0.899 12 L HN 0.632 nan 8.230 nan 0.000 0.434 13 K N 0.777 120.817 120.400 -0.601 0.000 2.152 13 K HA -0.206 4.208 4.320 0.156 0.000 0.206 13 K C 1.508 177.935 176.600 -0.287 0.000 1.048 13 K CA 1.627 57.503 56.287 -0.685 0.000 0.933 13 K CB 0.085 32.307 32.500 -0.463 0.000 0.721 13 K HN 0.474 nan 8.250 nan 0.000 0.447 14 E N 0.228 120.330 120.200 -0.163 0.000 2.479 14 E HA 0.013 4.457 4.350 0.156 0.000 0.193 14 E C 0.145 176.523 176.600 -0.369 0.000 1.049 14 E CA -0.295 56.044 56.400 -0.102 0.000 0.870 14 E CB 0.592 30.333 29.700 0.068 0.000 0.944 14 E HN 0.049 nan 8.360 nan 0.000 0.492 15 S N 1.770 117.165 115.700 -0.510 0.000 2.560 15 S HA -0.069 4.495 4.470 0.156 0.000 0.284 15 S C 1.076 175.236 174.600 -0.734 0.000 1.327 15 S CA -0.144 57.418 58.200 -1.063 0.000 1.055 15 S CB 0.611 63.589 63.200 -0.370 0.000 0.868 15 S HN 0.405 nan 8.310 nan 0.000 0.506 16 E N 2.927 122.515 120.200 -1.019 0.000 2.474 16 E HA 0.016 4.460 4.350 0.156 0.000 0.194 16 E C -0.854 175.406 176.600 -0.567 0.000 1.041 16 E CA 0.122 56.137 56.400 -0.641 0.000 0.874 16 E CB -0.030 29.315 29.700 -0.591 0.000 0.914 16 E HN 0.686 nan 8.360 nan 0.000 0.498 17 Y N 1.943 122.160 120.300 -0.139 0.000 2.454 17 Y HA 0.362 5.006 4.550 0.156 0.000 0.345 17 Y C 0.046 175.927 175.900 -0.032 0.000 0.970 17 Y CA -1.137 56.940 58.100 -0.037 0.000 1.204 17 Y CB 1.293 39.792 38.460 0.064 0.000 1.122 17 Y HN -0.022 nan 8.280 nan 0.000 0.514 18 V N -0.108 119.800 119.914 -0.010 0.000 2.971 18 V HA 1.046 5.260 4.120 0.156 0.000 0.309 18 V C -0.821 175.231 176.094 -0.070 0.000 1.130 18 V CA -1.283 60.912 62.300 -0.175 0.000 0.964 18 V CB 1.628 33.058 31.823 -0.654 0.000 1.029 18 V HN 0.749 nan 8.190 nan 0.000 0.427 19 A N 2.192 125.015 122.820 0.005 0.000 2.413 19 A HA 0.989 5.403 4.320 0.156 0.000 0.307 19 A C -0.353 177.317 177.584 0.143 0.000 1.087 19 A CA -0.209 51.906 52.037 0.129 0.000 0.750 19 A CB 2.014 21.169 19.000 0.258 0.000 1.296 19 A HN 1.874 nan 8.150 nan 0.000 0.423 20 S N -0.228 115.567 115.700 0.158 0.000 2.556 20 S HA 0.514 5.078 4.470 0.156 0.000 0.271 20 S C -0.508 173.801 174.600 -0.485 0.000 1.135 20 S CA -0.268 57.839 58.200 -0.155 0.000 0.858 20 S CB 1.144 64.221 63.200 -0.204 0.000 1.114 20 S HN 1.040 nan 8.310 nan 0.000 0.468 21 N N 1.201 119.260 118.700 -1.068 0.000 2.204 21 N HA 0.109 4.943 4.740 0.156 0.000 0.219 21 N C 0.665 175.838 175.510 -0.562 0.000 1.151 21 N CA 0.811 53.221 53.050 -1.067 0.000 0.867 21 N CB 0.075 37.506 38.487 -1.760 0.000 1.043 21 N HN 1.120 nan 8.380 nan 0.000 0.516 22 T N -4.780 109.522 114.554 -0.419 0.000 6.445 22 T HA -0.222 4.221 4.350 0.156 0.000 0.280 22 T C 0.274 174.833 174.700 -0.235 0.000 2.174 22 T CA 1.324 63.273 62.100 -0.253 0.000 3.648 22 T CB -1.851 66.909 68.868 -0.180 0.000 1.091 22 T HN 0.211 nan 8.240 nan 0.000 1.002 23 D N 0.100 120.301 120.400 -0.332 0.000 2.626 23 D HA 0.435 5.168 4.640 0.156 0.000 0.274 23 D C 0.585 176.623 176.300 -0.437 0.000 1.045 23 D CA 0.782 54.589 54.000 -0.322 0.000 0.925 23 D CB 0.972 41.600 40.800 -0.287 0.000 1.260 23 D HN 0.552 nan 8.370 nan 0.000 0.490 24 V N 0.747 120.323 119.914 -0.563 0.000 2.628 24 V HA 0.513 4.727 4.120 0.156 0.000 0.306 24 V C -0.210 175.614 176.094 -0.451 0.000 1.045 24 V CA -0.481 61.511 62.300 -0.512 0.000 0.905 24 V CB 2.229 33.699 31.823 -0.589 0.000 0.997 24 V HN -0.098 nan 8.190 nan 0.000 0.436 25 T N 4.426 118.818 114.554 -0.270 0.000 2.841 25 T HA 0.605 5.049 4.350 0.156 0.000 0.285 25 T C -0.782 173.765 174.700 -0.255 0.000 0.991 25 T CA -0.113 61.826 62.100 -0.269 0.000 0.966 25 T CB 0.638 69.344 68.868 -0.271 0.000 0.962 25 T HN 0.356 nan 8.240 nan 0.000 0.438 26 F N 2.402 122.093 119.950 -0.432 0.000 2.443 26 F HA 0.589 5.206 4.527 0.149 0.000 0.335 26 F C -0.311 175.037 175.800 -0.755 0.000 1.104 26 F CA -1.247 56.219 58.000 -0.890 0.000 1.013 26 F CB 1.243 39.242 39.000 -1.670 0.000 1.136 26 F HN 0.426 nan 8.300 nan 0.000 0.470 27 F N 2.607 122.283 119.950 -0.456 0.000 2.421 27 F HA 0.484 5.104 4.527 0.154 0.000 0.337 27 F C -0.522 175.088 175.800 -0.316 0.000 1.105 27 F CA -0.920 56.942 58.000 -0.230 0.000 1.049 27 F CB 1.038 39.976 39.000 -0.104 0.000 1.139 27 F HN 0.169 nan 8.300 nan 0.000 0.479 28 F N -0.003 120.055 119.950 0.179 0.000 2.538 28 F HA 0.302 4.922 4.527 0.156 0.000 0.325 28 F C 1.156 177.102 175.800 0.244 0.000 1.066 28 F CA -0.781 57.346 58.000 0.211 0.000 0.946 28 F CB 1.939 41.042 39.000 0.171 0.000 1.199 28 F HN 0.439 nan 8.300 nan 0.000 0.473 29 S N -0.764 115.178 115.700 0.403 0.000 2.562 29 S HA 0.173 4.737 4.470 0.156 0.000 0.221 29 S C 0.270 175.020 174.600 0.249 0.000 0.975 29 S CA 0.465 58.847 58.200 0.302 0.000 0.918 29 S CB -0.515 62.788 63.200 0.171 0.000 0.772 29 S HN 0.653 nan 8.310 nan 0.000 0.531 30 S N -0.730 115.036 115.700 0.110 0.000 2.588 30 S HA 0.451 5.015 4.470 0.156 0.000 0.269 30 S C 0.094 174.274 174.600 -0.699 0.000 1.157 30 S CA -0.707 57.315 58.200 -0.297 0.000 0.824 30 S CB 1.234 64.137 63.200 -0.494 0.000 1.126 30 S HN 0.078 nan 8.310 nan 0.000 0.464 31 E N -0.435 119.064 120.200 -1.168 0.000 2.152 31 E HA -0.070 4.374 4.350 0.156 0.000 0.192 31 E C 1.738 178.071 176.600 -0.444 0.000 0.983 31 E CA 0.908 56.726 56.400 -0.970 0.000 0.818 31 E CB -0.124 29.129 29.700 -0.745 0.000 0.758 31 E HN 0.580 nan 8.360 nan 0.000 0.467 32 L N 0.269 121.264 121.223 -0.380 0.000 2.042 32 L HA -0.210 4.224 4.340 0.156 0.000 0.210 32 L C 1.888 178.717 176.870 -0.069 0.000 1.076 32 L CA 1.675 56.381 54.840 -0.224 0.000 0.749 32 L CB -0.492 41.405 42.059 -0.270 0.000 0.893 32 L HN 0.184 nan 8.230 nan 0.000 0.432 33 Y N -1.038 119.171 120.300 -0.151 0.000 2.220 33 Y HA -0.135 4.511 4.550 0.160 0.000 0.291 33 Y C 2.343 178.038 175.900 -0.342 0.000 1.129 33 Y CA 0.972 59.017 58.100 -0.090 0.000 1.161 33 Y CB -1.120 37.411 38.460 0.119 0.000 0.997 33 Y HN 0.244 nan 8.280 nan 0.000 0.522 34 L N 0.882 121.831 121.223 -0.457 0.000 1.989 34 L HA -0.242 4.192 4.340 0.156 0.000 0.211 34 L C 1.835 178.439 176.870 -0.445 0.000 1.071 34 L CA 1.985 56.215 54.840 -1.016 0.000 0.749 34 L CB -0.937 40.785 42.059 -0.561 0.000 0.890 34 L HN 0.086 nan 8.230 nan 0.000 0.431 35 N N -0.133 118.437 118.700 -0.218 0.000 2.309 35 N HA -0.200 4.634 4.740 0.156 0.000 0.182 35 N C 1.818 177.324 175.510 -0.007 0.000 1.018 35 N CA 1.224 54.227 53.050 -0.079 0.000 0.876 35 N CB -0.219 38.230 38.487 -0.063 0.000 0.972 35 N HN 0.494 nan 8.380 nan 0.000 0.434 36 K N -0.000 120.398 120.400 -0.003 0.000 2.057 36 K HA -0.091 4.323 4.320 0.156 0.000 0.206 36 K C 1.963 178.630 176.600 0.112 0.000 1.050 36 K CA 0.693 57.013 56.287 0.054 0.000 0.935 36 K CB -0.151 32.372 32.500 0.038 0.000 0.715 36 K HN 0.059 nan 8.250 nan 0.000 0.439 37 F N 1.496 121.390 119.950 -0.094 0.000 2.084 37 F HA -0.144 4.473 4.527 0.151 0.000 0.296 37 F C 1.691 177.671 175.800 0.300 0.000 1.111 37 F CA 1.309 59.331 58.000 0.037 0.000 1.224 37 F CB -0.138 38.826 39.000 -0.059 0.000 0.991 37 F HN -0.063 nan 8.300 nan 0.000 0.471 38 L N 0.040 121.395 121.223 0.219 0.000 2.083 38 L HA -0.214 4.220 4.340 0.156 0.000 0.209 38 L C 1.646 178.641 176.870 0.208 0.000 1.083 38 L CA 1.383 56.382 54.840 0.266 0.000 0.752 38 L CB -0.714 41.468 42.059 0.205 0.000 0.899 38 L HN 0.132 nan 8.230 nan 0.000 0.433 39 D N -0.698 119.774 120.400 0.119 0.000 2.347 39 D HA -0.017 4.717 4.640 0.156 0.000 0.213 39 D C 1.773 178.081 176.300 0.014 0.000 0.985 39 D CA 1.007 55.038 54.000 0.051 0.000 0.879 39 D CB 0.346 41.176 40.800 0.050 0.000 0.919 39 D HN 0.341 nan 8.370 nan 0.000 0.526 40 G N -0.209 108.646 108.800 0.092 0.000 3.146 40 G HA2 -0.059 3.995 3.960 0.156 0.000 0.238 40 G HA3 -0.059 3.995 3.960 0.156 0.000 0.238 40 G C 1.184 175.848 174.900 -0.393 0.000 1.022 40 G CA -0.188 44.902 45.100 -0.017 0.000 0.880 40 G HN 0.305 nan 8.290 nan 0.000 0.533 41 Y N 0.778 120.846 120.300 -0.386 0.000 2.274 41 Y HA -0.042 4.600 4.550 0.153 0.000 0.290 41 Y C 2.356 178.087 175.900 -0.281 0.000 1.145 41 Y CA 1.680 59.445 58.100 -0.558 0.000 1.203 41 Y CB -0.262 37.789 38.460 -0.681 0.000 0.984 41 Y HN 0.238 nan 8.280 nan 0.000 0.533 42 Q N 0.124 119.407 119.800 -0.862 0.000 2.079 42 Q HA -0.190 4.244 4.340 0.156 0.000 0.200 42 Q C 2.186 178.033 176.000 -0.256 0.000 0.974 42 Q CA 1.704 57.189 55.803 -0.530 0.000 0.840 42 Q CB -0.133 28.264 28.738 -0.568 0.000 0.898 42 Q HN 0.501 nan 8.270 nan 0.000 0.430 43 E N -0.073 119.973 120.200 -0.256 0.000 2.150 43 E HA -0.181 4.263 4.350 0.156 0.000 0.193 43 E C 1.461 177.973 176.600 -0.146 0.000 0.985 43 E CA 0.870 57.173 56.400 -0.161 0.000 0.814 43 E CB -0.178 29.444 29.700 -0.130 0.000 0.752 43 E HN 0.383 nan 8.360 nan 0.000 0.466 44 Y N 0.661 120.729 120.300 -0.387 0.000 2.293 44 Y HA -0.074 4.566 4.550 0.151 0.000 0.291 44 Y C 2.008 177.833 175.900 -0.126 0.000 1.137 44 Y CA 1.580 59.456 58.100 -0.375 0.000 1.202 44 Y CB 0.080 38.001 38.460 -0.899 0.000 0.990 44 Y HN -0.052 nan 8.280 nan 0.000 0.537 45 R N 0.119 120.607 120.500 -0.021 0.000 2.081 45 R HA -0.157 4.277 4.340 0.156 0.000 0.235 45 R C 2.218 178.536 176.300 0.031 0.000 1.131 45 R CA 1.820 57.951 56.100 0.052 0.000 0.960 45 R CB -0.142 30.216 30.300 0.096 0.000 0.856 45 R HN 0.315 nan 8.270 nan 0.000 0.436 46 K N 0.530 120.913 120.400 -0.029 0.000 2.025 46 K HA -0.157 4.257 4.320 0.156 0.000 0.207 46 K C 2.112 178.678 176.600 -0.057 0.000 1.049 46 K CA 1.099 57.368 56.287 -0.030 0.000 0.933 46 K CB -0.110 32.364 32.500 -0.044 0.000 0.714 46 K HN 0.074 nan 8.250 nan 0.000 0.438 47 K N 0.676 121.004 120.400 -0.120 0.000 2.097 47 K HA -0.164 4.250 4.320 0.156 0.000 0.206 47 K C 2.067 178.570 176.600 -0.162 0.000 1.049 47 K CA 1.114 57.310 56.287 -0.152 0.000 0.933 47 K CB -0.156 32.221 32.500 -0.206 0.000 0.717 47 K HN 0.003 nan 8.250 nan 0.000 0.442 48 F N 2.243 121.954 119.950 -0.397 0.000 2.134 48 F HA -0.186 4.408 4.527 0.112 0.000 0.299 48 F C 1.775 177.506 175.800 -0.115 0.000 1.097 48 F CA 1.887 59.707 58.000 -0.299 0.000 1.264 48 F CB -0.381 38.459 39.000 -0.267 0.000 1.001 48 F HN 0.151 nan 8.300 nan 0.000 0.479 49 N N 0.133 118.868 118.700 0.058 0.000 2.166 49 N HA -0.149 4.685 4.740 0.156 0.000 0.186 49 N C 1.711 177.176 175.510 -0.075 0.000 1.019 49 N CA 1.299 54.353 53.050 0.005 0.000 0.856 49 N CB -0.137 38.389 38.487 0.065 0.000 0.993 49 N HN 0.247 nan 8.380 nan 0.000 0.426 50 K N 0.537 120.891 120.400 -0.077 0.000 2.057 50 K HA -0.076 4.338 4.320 0.156 0.000 0.207 50 K C 1.722 178.257 176.600 -0.109 0.000 1.049 50 K CA 1.042 57.282 56.287 -0.077 0.000 0.931 50 K CB -0.014 32.447 32.500 -0.064 0.000 0.714 50 K HN 0.193 nan 8.250 nan 0.000 0.440 51 K N 0.517 120.820 120.400 -0.161 0.000 2.057 51 K HA -0.073 4.341 4.320 0.156 0.000 0.206 51 K C 2.095 178.570 176.600 -0.208 0.000 1.050 51 K CA 0.892 57.070 56.287 -0.181 0.000 0.935 51 K CB -0.031 32.338 32.500 -0.219 0.000 0.715 51 K HN 0.060 nan 8.250 nan 0.000 0.439 52 I N 1.939 122.328 120.570 -0.301 0.000 2.252 52 I HA -0.218 4.046 4.170 0.156 0.000 0.245 52 I C 1.947 177.992 176.117 -0.120 0.000 1.102 52 I CA 1.589 62.742 61.300 -0.246 0.000 1.385 52 I CB -0.784 37.045 38.000 -0.284 0.000 1.064 52 I HN 0.256 nan 8.210 nan 0.000 0.414 53 E N 0.263 120.405 120.200 -0.097 0.000 2.204 53 E HA -0.196 4.247 4.350 0.156 0.000 0.195 53 E C 2.127 178.694 176.600 -0.055 0.000 0.990 53 E CA 0.700 57.063 56.400 -0.061 0.000 0.821 53 E CB -0.068 29.602 29.700 -0.050 0.000 0.750 53 E HN 0.485 nan 8.360 nan 0.000 0.477 54 R N 0.142 120.605 120.500 -0.063 0.000 2.236 54 R HA -0.020 4.414 4.340 0.156 0.000 0.208 54 R C 2.068 178.342 176.300 -0.042 0.000 1.036 54 R CA 0.430 56.501 56.100 -0.049 0.000 1.001 54 R CB 0.207 30.477 30.300 -0.050 0.000 0.896 54 R HN 0.037 nan 8.270 nan 0.000 0.464 55 V N 0.112 119.996 119.914 -0.049 0.000 2.492 55 V HA 0.187 4.401 4.120 0.156 0.000 0.241 55 V C 0.702 176.782 176.094 -0.024 0.000 1.041 55 V CA 1.123 63.402 62.300 -0.035 0.000 1.057 55 V CB 0.349 32.148 31.823 -0.040 0.000 0.711 55 V HN 0.308 nan 8.190 nan 0.000 0.468 56 A N -0.796 122.008 122.820 -0.027 0.000 2.589 56 A HA 0.670 5.084 4.320 0.156 0.000 0.296 56 A C -1.361 176.205 177.584 -0.029 0.000 1.062 56 A CA -0.352 51.673 52.037 -0.019 0.000 0.686 56 A CB 1.713 20.714 19.000 0.002 0.000 1.282 56 A HN -0.051 nan 8.150 nan 0.000 0.404 57 V N 2.442 122.331 119.914 -0.041 0.000 2.383 57 V HA 0.693 4.907 4.120 0.156 0.000 0.275 57 V C 0.578 176.611 176.094 -0.101 0.000 1.036 57 V CA 0.533 62.794 62.300 -0.064 0.000 0.889 57 V CB 0.901 32.686 31.823 -0.064 0.000 0.985 57 V HN 1.247 nan 8.190 nan 0.000 0.459 58 T N 2.511 116.980 114.554 -0.142 0.000 2.883 58 T HA 0.595 5.039 4.350 0.156 0.000 0.296 58 T C -2.282 172.167 174.700 -0.419 0.000 1.117 58 T CA -1.463 60.452 62.100 -0.308 0.000 1.006 58 T CB 2.390 71.105 68.868 -0.255 0.000 1.191 58 T HN 0.451 nan 8.240 nan 0.000 0.508 59 P HA 0.272 nan 4.420 nan 0.000 0.261 59 P C -0.679 176.354 177.300 -0.444 0.000 1.352 59 P CA -0.456 62.259 63.100 -0.641 0.000 0.891 59 P CB -0.108 31.125 31.700 -0.779 0.000 1.383 60 W N 0.982 122.296 121.300 0.023 0.000 2.303 60 W HA 0.310 5.026 4.660 0.094 0.000 0.334 60 W C 0.759 177.304 176.519 0.044 0.000 1.197 60 W CA -1.145 56.218 57.345 0.031 0.000 1.262 60 W CB 0.560 30.042 29.460 0.038 0.000 1.153 60 W HN -0.112 nan 8.180 nan 0.000 0.596 61 N N 2.654 121.567 118.700 0.354 0.000 2.469 61 N HA 0.082 4.916 4.740 0.156 0.000 0.239 61 N C 0.452 176.086 175.510 0.207 0.000 1.053 61 N CA -0.398 52.780 53.050 0.213 0.000 0.937 61 N CB 0.406 38.984 38.487 0.151 0.000 1.163 61 N HN 0.362 nan 8.380 nan 0.000 0.509 62 M N 1.565 121.308 119.600 0.239 0.000 2.505 62 M HA 0.038 4.611 4.480 0.156 0.000 0.230 62 M C 0.470 176.915 176.300 0.241 0.000 1.153 62 M CA 0.056 55.528 55.300 0.285 0.000 0.997 62 M CB -0.489 32.359 32.600 0.414 0.000 1.606 62 M HN 0.524 nan 8.290 nan 0.000 0.481 63 D N 1.062 121.576 120.400 0.189 0.000 2.116 63 D HA -0.197 4.537 4.640 0.156 0.000 0.193 63 D C 1.795 178.202 176.300 0.179 0.000 0.998 63 D CA 1.377 55.483 54.000 0.178 0.000 0.836 63 D CB -0.040 40.867 40.800 0.178 0.000 0.951 63 D HN 0.261 nan 8.370 nan 0.000 0.449 64 M N 0.333 120.036 119.600 0.170 0.000 2.175 64 M HA -0.071 4.503 4.480 0.156 0.000 0.264 64 M C 1.786 178.189 176.300 0.172 0.000 1.063 64 M CA 0.890 56.321 55.300 0.218 0.000 1.119 64 M CB -0.387 32.306 32.600 0.157 0.000 1.377 64 M HN 0.045 nan 8.290 nan 0.000 0.415 65 L N 0.290 121.574 121.223 0.101 0.000 2.093 65 L HA 0.044 4.478 4.340 0.156 0.000 0.208 65 L C 2.234 178.988 176.870 -0.194 0.000 1.085 65 L CA 2.098 56.972 54.840 0.058 0.000 0.755 65 L CB -1.329 40.848 42.059 0.198 0.000 0.904 65 L HN 0.318 nan 8.230 nan 0.000 0.435 66 A N -0.696 121.864 122.820 -0.434 0.000 1.877 66 A HA -0.198 4.215 4.320 0.156 0.000 0.216 66 A C 1.974 179.551 177.584 -0.011 0.000 1.186 66 A CA 1.784 53.369 52.037 -0.752 0.000 0.620 66 A CB -0.803 17.936 19.000 -0.436 0.000 0.822 66 A HN 0.507 nan 8.150 nan 0.000 0.443 67 D N 0.155 120.662 120.400 0.178 0.000 2.117 67 D HA -0.129 4.605 4.640 0.156 0.000 0.197 67 D C 1.830 178.403 176.300 0.454 0.000 0.987 67 D CA 1.192 55.412 54.000 0.367 0.000 0.829 67 D CB -0.395 40.695 40.800 0.483 0.000 0.961 67 D HN 0.530 nan 8.370 nan 0.000 0.460 68 I N 0.824 121.610 120.570 0.360 0.000 2.226 68 I HA -0.232 4.032 4.170 0.156 0.000 0.245 68 I C 2.175 178.437 176.117 0.242 0.000 1.100 68 I CA 1.089 62.579 61.300 0.316 0.000 1.374 68 I CB -0.317 37.754 38.000 0.119 0.000 1.057 68 I HN -0.011 nan 8.210 nan 0.000 0.413 69 T N 0.629 115.303 114.554 0.199 0.000 2.821 69 T HA -0.158 4.286 4.350 0.156 0.000 0.267 69 T C 1.664 176.450 174.700 0.143 0.000 1.046 69 T CA 1.128 63.359 62.100 0.219 0.000 1.139 69 T CB -0.329 68.698 68.868 0.266 0.000 0.871 69 T HN 0.202 nan 8.240 nan 0.000 0.454 70 F N 1.018 120.880 119.950 -0.147 0.000 2.206 70 F HA 0.023 4.641 4.527 0.152 0.000 0.298 70 F C 2.058 177.858 175.800 0.001 0.000 1.090 70 F CA 0.033 57.798 58.000 -0.391 0.000 1.323 70 F CB -0.616 38.080 39.000 -0.507 0.000 1.028 70 F HN 0.158 nan 8.300 nan 0.000 0.492 71 Y N 0.561 120.872 120.300 0.019 0.000 2.145 71 Y HA -0.187 4.454 4.550 0.151 0.000 0.286 71 Y C 2.548 178.244 175.900 -0.339 0.000 1.145 71 Y CA 1.892 59.796 58.100 -0.327 0.000 1.148 71 Y CB -1.004 36.901 38.460 -0.926 0.000 0.981 71 Y HN -0.006 nan 8.280 nan 0.000 0.507 72 S N -0.066 115.438 115.700 -0.327 0.000 2.399 72 S HA -0.221 4.343 4.470 0.156 0.000 0.231 72 S C 1.945 176.381 174.600 -0.273 0.000 1.022 72 S CA 1.471 59.498 58.200 -0.287 0.000 0.983 72 S CB -0.347 62.866 63.200 0.022 0.000 0.803 72 S HN 0.698 nan 8.310 nan 0.000 0.480 73 E N 0.539 120.604 120.200 -0.226 0.000 2.170 73 E HA -0.047 4.397 4.350 0.156 0.000 0.191 73 E C 1.758 178.146 176.600 -0.353 0.000 0.981 73 E CA 0.656 56.928 56.400 -0.212 0.000 0.830 73 E CB 0.114 29.749 29.700 -0.108 0.000 0.775 73 E HN 0.284 nan 8.360 nan 0.000 0.470 74 V N 0.862 120.478 119.914 -0.496 0.000 2.379 74 V HA -0.087 4.126 4.120 0.156 0.000 0.243 74 V C 0.982 176.677 176.094 -0.665 0.000 1.035 74 V CA 1.078 63.056 62.300 -0.538 0.000 1.035 74 V CB -0.031 31.482 31.823 -0.517 0.000 0.673 74 V HN 0.194 nan 8.190 nan 0.000 0.457 75 E N 1.010 120.847 120.200 -0.605 0.000 2.257 75 E HA 0.093 4.537 4.350 0.156 0.000 0.278 75 E C 0.633 176.899 176.600 -0.556 0.000 1.049 75 E CA 0.088 56.118 56.400 -0.618 0.000 0.876 75 E CB 0.789 30.042 29.700 -0.744 0.000 1.035 75 E HN 0.066 nan 8.360 nan 0.000 0.419 76 K N 4.036 124.126 120.400 -0.517 0.000 2.358 76 K HA 0.175 4.589 4.320 0.156 0.000 0.197 76 K C 0.239 176.808 176.600 -0.051 0.000 1.025 76 K CA 0.173 56.318 56.287 -0.235 0.000 1.104 76 K CB 0.448 32.852 32.500 -0.159 0.000 0.855 76 K HN 0.421 nan 8.250 nan 0.000 0.531 77 R N 0.606 121.109 120.500 0.005 0.000 2.696 77 R HA 0.269 4.703 4.340 0.156 0.000 0.355 77 R C 0.124 176.433 176.300 0.016 0.000 1.138 77 R CA 0.040 56.170 56.100 0.050 0.000 1.059 77 R CB 0.833 31.194 30.300 0.103 0.000 1.380 77 R HN 0.184 nan 8.270 nan 0.000 0.578 78 G N 0.955 109.729 108.800 -0.044 0.000 2.343 78 G HA2 -0.102 3.952 3.960 0.156 0.000 0.562 78 G HA3 -0.102 3.952 3.960 0.156 0.000 0.562 78 G C -1.760 173.125 174.900 -0.025 0.000 1.269 78 G CA -0.974 44.123 45.100 -0.005 0.000 1.011 78 G HN 0.126 nan 8.290 nan 0.000 0.498 79 F N 0.908 120.822 119.950 -0.059 0.000 2.557 79 F HA 0.763 5.384 4.527 0.156 0.000 0.316 79 F C -0.686 175.227 175.800 0.189 0.000 1.141 79 F CA -0.647 57.359 58.000 0.011 0.000 0.922 79 F CB 2.181 41.205 39.000 0.040 0.000 1.194 79 F HN 0.902 nan 8.300 nan 0.000 0.443 80 H N 4.293 123.194 119.070 -0.281 0.000 3.083 80 H HA 0.783 5.434 4.556 0.158 0.000 0.339 80 H C -1.869 173.337 175.328 -0.202 0.000 1.020 80 H CA -0.165 55.793 56.048 -0.150 0.000 1.360 80 H CB 1.559 31.208 29.762 -0.188 0.000 1.811 80 H HN 0.943 nan 8.280 nan 0.000 0.493 81 A N 3.241 125.815 122.820 -0.411 0.000 2.587 81 A HA 0.633 5.047 4.320 0.156 0.000 0.293 81 A C -1.912 175.769 177.584 0.161 0.000 1.087 81 A CA -0.766 51.234 52.037 -0.061 0.000 0.692 81 A CB 1.315 20.345 19.000 0.050 0.000 1.291 81 A HN 0.438 nan 8.150 nan 0.000 0.407 82 W N -0.137 121.155 121.300 -0.013 0.000 2.761 82 W HA 0.698 5.450 4.660 0.153 0.000 0.340 82 W C -1.029 175.426 176.519 -0.108 0.000 1.072 82 W CA -0.986 56.335 57.345 -0.039 0.000 1.215 82 W CB 1.882 31.373 29.460 0.052 0.000 1.420 82 W HN 0.531 nan 8.180 nan 0.000 0.519 83 L N 3.500 124.770 121.223 0.078 0.000 2.376 83 L HA 0.422 4.856 4.340 0.156 0.000 0.275 83 L C 0.060 176.879 176.870 -0.085 0.000 0.987 83 L CA -1.174 53.613 54.840 -0.088 0.000 0.828 83 L CB 1.271 43.270 42.059 -0.101 0.000 1.249 83 L HN 0.474 nan 8.230 nan 0.000 0.409 84 K N 4.361 124.692 120.400 -0.114 0.000 3.071 84 K HA -0.141 4.273 4.320 0.156 0.000 0.262 84 K C 0.885 177.447 176.600 -0.064 0.000 0.977 84 K CA 1.143 57.380 56.287 -0.083 0.000 0.721 84 K CB -1.652 30.802 32.500 -0.077 0.000 1.293 84 K HN 1.325 nan 8.250 nan 0.000 0.475 85 G N -1.024 107.773 108.800 -0.006 0.000 2.162 85 G HA2 -0.283 3.771 3.960 0.156 0.000 0.260 85 G HA3 -0.283 3.771 3.960 0.156 0.000 0.260 85 G C -0.327 174.330 174.900 -0.404 0.000 0.976 85 G CA 0.288 45.351 45.100 -0.061 0.000 0.655 85 G HN 0.428 nan 8.290 nan 0.000 0.533 86 D N -0.311 119.867 120.400 -0.371 0.000 2.575 86 D HA 0.355 5.089 4.640 0.156 0.000 0.236 86 D C -0.117 175.881 176.300 -0.503 0.000 1.075 86 D CA -0.745 52.940 54.000 -0.524 0.000 0.860 86 D CB 1.093 41.729 40.800 -0.273 0.000 1.475 86 D HN 0.091 nan 8.370 nan 0.000 0.474 87 N N 0.343 118.693 118.700 -0.584 0.000 2.411 87 N HA 0.229 5.063 4.740 0.156 0.000 0.261 87 N C -1.245 174.237 175.510 -0.048 0.000 1.248 87 N CA 0.147 53.063 53.050 -0.223 0.000 0.885 87 N CB 0.470 38.895 38.487 -0.103 0.000 1.062 87 N HN 0.402 nan 8.380 nan 0.000 0.471 88 A N 2.464 125.322 122.820 0.064 0.000 2.365 88 A HA 0.574 4.988 4.320 0.156 0.000 0.318 88 A C 0.270 177.973 177.584 0.199 0.000 1.091 88 A CA -0.658 51.443 52.037 0.105 0.000 0.763 88 A CB 0.549 19.615 19.000 0.111 0.000 1.248 88 A HN 0.757 nan 8.150 nan 0.000 0.442 89 T N -1.500 113.169 114.554 0.192 0.000 2.788 89 T HA 0.183 4.627 4.350 0.156 0.000 0.287 89 T C 0.884 175.778 174.700 0.324 0.000 1.007 89 T CA 0.225 62.476 62.100 0.252 0.000 1.005 89 T CB 0.386 69.367 68.868 0.187 0.000 1.012 89 T HN 0.840 nan 8.240 nan 0.000 0.530 90 W N 1.344 122.665 121.300 0.034 0.000 2.335 90 W HA -0.127 4.631 4.660 0.163 0.000 0.311 90 W C 2.767 179.338 176.519 0.088 0.000 1.213 90 W CA 1.463 58.687 57.345 -0.201 0.000 1.274 90 W CB -0.123 29.062 29.460 -0.458 0.000 1.148 90 W HN 0.782 nan 8.180 nan 0.000 0.498 91 R N 0.458 121.118 120.500 0.268 0.000 2.092 91 R HA -0.165 4.268 4.340 0.156 0.000 0.231 91 R C 2.035 178.370 176.300 0.059 0.000 1.119 91 R CA 1.974 58.135 56.100 0.101 0.000 0.970 91 R CB -0.423 29.992 30.300 0.191 0.000 0.864 91 R HN 0.281 nan 8.270 nan 0.000 0.440 92 E N -0.384 119.877 120.200 0.102 0.000 2.106 92 E HA -0.138 4.306 4.350 0.156 0.000 0.192 92 E C 1.898 178.558 176.600 0.100 0.000 0.984 92 E CA 1.312 57.768 56.400 0.093 0.000 0.806 92 E CB 0.153 29.910 29.700 0.094 0.000 0.750 92 E HN 0.147 nan 8.360 nan 0.000 0.458 93 V N 0.444 120.417 119.914 0.099 0.000 2.427 93 V HA -0.231 3.983 4.120 0.156 0.000 0.248 93 V C 1.706 177.806 176.094 0.010 0.000 1.051 93 V CA 1.887 64.250 62.300 0.106 0.000 1.048 93 V CB -0.506 31.450 31.823 0.222 0.000 0.666 93 V HN 0.282 nan 8.190 nan 0.000 0.456 94 H N -0.925 118.076 119.070 -0.114 0.000 2.423 94 H HA -0.069 4.571 4.556 0.139 0.000 0.297 94 H C 2.180 177.470 175.328 -0.065 0.000 1.075 94 H CA 1.563 57.507 56.048 -0.174 0.000 1.342 94 H CB 0.036 29.527 29.762 -0.452 0.000 1.395 94 H HN 0.205 nan 8.280 nan 0.000 0.530 95 V N 0.203 120.164 119.914 0.078 0.000 2.358 95 V HA -0.289 3.925 4.120 0.156 0.000 0.246 95 V C 1.975 178.103 176.094 0.056 0.000 1.047 95 V CA 1.918 64.249 62.300 0.052 0.000 1.035 95 V CB -0.594 31.262 31.823 0.055 0.000 0.658 95 V HN 0.507 nan 8.190 nan 0.000 0.452 96 Y N 1.571 121.858 120.300 -0.020 0.000 2.181 96 Y HA -0.192 4.454 4.550 0.161 0.000 0.288 96 Y C 2.344 178.228 175.900 -0.028 0.000 1.146 96 Y CA 1.586 59.670 58.100 -0.025 0.000 1.164 96 Y CB -0.503 37.946 38.460 -0.019 0.000 0.982 96 Y HN 0.143 nan 8.280 nan 0.000 0.515 97 A N 0.553 123.352 122.820 -0.034 0.000 1.972 97 A HA -0.129 4.284 4.320 0.156 0.000 0.219 97 A C 2.353 179.853 177.584 -0.139 0.000 1.169 97 A CA 1.609 53.582 52.037 -0.107 0.000 0.635 97 A CB -1.024 17.987 19.000 0.019 0.000 0.810 97 A HN 0.601 nan 8.150 nan 0.000 0.446 98 L N -0.990 120.170 121.223 -0.106 0.000 2.005 98 L HA -0.171 4.263 4.340 0.156 0.000 0.207 98 L C 2.881 179.618 176.870 -0.222 0.000 1.072 98 L CA 1.487 56.243 54.840 -0.141 0.000 0.744 98 L CB -0.432 41.566 42.059 -0.103 0.000 0.895 98 L HN 0.406 nan 8.230 nan 0.000 0.433 99 R N -0.566 119.807 120.500 -0.210 0.000 2.120 99 R HA -0.168 4.266 4.340 0.156 0.000 0.234 99 R C 1.995 178.137 176.300 -0.264 0.000 1.123 99 R CA 1.025 56.993 56.100 -0.220 0.000 0.975 99 R CB -0.276 29.923 30.300 -0.168 0.000 0.866 99 R HN 0.234 nan 8.270 nan 0.000 0.446 100 I N 0.797 121.156 120.570 -0.352 0.000 2.546 100 I HA -0.133 4.131 4.170 0.156 0.000 0.255 100 I C 2.041 178.055 176.117 -0.172 0.000 1.163 100 I CA 1.154 62.261 61.300 -0.323 0.000 1.457 100 I CB -0.141 37.558 38.000 -0.502 0.000 1.092 100 I HN 0.137 nan 8.210 nan 0.000 0.434 101 M N -0.409 119.087 119.600 -0.173 0.000 2.346 101 M HA -0.198 4.376 4.480 0.156 0.000 0.263 101 M C 2.008 178.285 176.300 -0.038 0.000 1.064 101 M CA 1.963 57.207 55.300 -0.094 0.000 1.083 101 M CB -0.701 31.770 32.600 -0.215 0.000 1.399 101 M HN 0.414 nan 8.290 nan 0.000 0.435 102 T N -2.387 112.076 114.554 -0.152 0.000 3.067 102 T HA 0.060 4.504 4.350 0.156 0.000 0.261 102 T C 0.622 175.366 174.700 0.073 0.000 1.110 102 T CA 0.144 62.227 62.100 -0.029 0.000 1.113 102 T CB -0.059 68.727 68.868 -0.136 0.000 0.917 102 T HN 0.265 nan 8.240 nan 0.000 0.499 103 K N 2.476 122.886 120.400 0.018 0.000 2.172 103 K HA 0.276 4.690 4.320 0.156 0.000 0.276 103 K C -1.694 174.939 176.600 0.055 0.000 1.013 103 K CA -2.255 54.047 56.287 0.025 0.000 0.913 103 K CB 1.468 33.958 32.500 -0.018 0.000 1.055 103 K HN -0.011 nan 8.250 nan 0.000 0.461 104 P HA -0.167 nan 4.420 nan 0.000 0.216 104 P C -0.233 177.095 177.300 0.048 0.000 1.153 104 P CA 1.202 64.337 63.100 0.059 0.000 0.844 104 P CB -0.103 31.625 31.700 0.048 0.000 0.787 105 N N -0.094 118.626 118.700 0.033 0.000 2.483 105 N HA 0.175 5.009 4.740 0.156 0.000 0.269 105 N C -0.799 174.730 175.510 0.032 0.000 1.209 105 N CA -0.087 52.981 53.050 0.030 0.000 0.969 105 N CB 0.252 38.750 38.487 0.018 0.000 1.173 105 N HN -0.238 nan 8.380 nan 0.000 0.475 106 T N 1.096 115.675 114.554 0.042 0.000 2.861 106 T HA 0.372 4.815 4.350 0.156 0.000 0.287 106 T C -0.256 174.465 174.700 0.035 0.000 1.003 106 T CA -0.624 61.508 62.100 0.053 0.000 0.977 106 T CB 0.627 69.554 68.868 0.097 0.000 0.996 106 T HN 0.345 nan 8.240 nan 0.000 0.448 107 L N 3.088 124.308 121.223 -0.005 0.000 2.305 107 L HA 0.407 4.841 4.340 0.156 0.000 0.281 107 L C 0.285 177.093 176.870 -0.103 0.000 1.085 107 L CA -0.765 54.024 54.840 -0.085 0.000 0.813 107 L CB 0.646 42.597 42.059 -0.180 0.000 1.157 107 L HN 0.553 nan 8.230 nan 0.000 0.436 108 D N 1.174 121.541 120.400 -0.055 0.000 2.387 108 D HA 0.302 5.036 4.640 0.156 0.000 0.251 108 D C -0.845 175.360 176.300 -0.158 0.000 1.141 108 D CA -0.061 53.987 54.000 0.080 0.000 0.987 108 D CB 1.097 42.027 40.800 0.217 0.000 1.116 108 D HN 0.195 nan 8.370 nan 0.000 0.491 109 W N 0.163 121.395 121.300 -0.113 0.000 2.627 109 W HA 0.463 5.211 4.660 0.148 0.000 0.339 109 W C 0.065 176.586 176.519 0.004 0.000 1.058 109 W CA -0.454 56.787 57.345 -0.172 0.000 1.223 109 W CB 1.279 30.500 29.460 -0.397 0.000 1.389 109 W HN 0.233 nan 8.180 nan 0.000 0.541 110 S N 1.086 116.928 115.700 0.236 0.000 2.570 110 S HA 0.589 5.153 4.470 0.156 0.000 0.270 110 S C -1.043 173.635 174.600 0.130 0.000 1.149 110 S CA -1.312 56.992 58.200 0.173 0.000 0.837 110 S CB 1.762 65.019 63.200 0.096 0.000 1.124 110 S HN 0.568 nan 8.310 nan 0.000 0.465 111 R N 1.118 121.676 120.500 0.096 0.000 2.491 111 R HA 0.556 4.989 4.340 0.156 0.000 0.283 111 R C -0.118 176.188 176.300 0.009 0.000 1.072 111 R CA -0.283 55.847 56.100 0.050 0.000 1.048 111 R CB -0.013 30.313 30.300 0.044 0.000 0.983 111 R HN 0.769 nan 8.270 nan 0.000 0.450 112 I N -0.452 120.098 120.570 -0.033 0.000 3.108 112 I HA 0.407 4.671 4.170 0.156 0.000 0.312 112 I C -0.767 175.300 176.117 -0.083 0.000 1.095 112 I CA -1.409 59.854 61.300 -0.061 0.000 1.000 112 I CB 2.134 40.079 38.000 -0.092 0.000 1.229 112 I HN 0.521 nan 8.210 nan 0.000 0.454 113 Q N 1.567 121.322 119.800 -0.075 0.000 2.312 113 Q HA 0.228 4.661 4.340 0.156 0.000 0.236 113 Q C -0.507 175.421 176.000 -0.120 0.000 0.965 113 Q CA -0.699 55.056 55.803 -0.081 0.000 0.894 113 Q CB 1.088 29.797 28.738 -0.048 0.000 1.225 113 Q HN 0.453 nan 8.270 nan 0.000 0.478 114 K N 3.409 123.730 120.400 -0.131 0.000 2.437 114 K HA -0.003 4.411 4.320 0.156 0.000 0.277 114 K C -1.912 174.645 176.600 -0.072 0.000 1.073 114 K CA -0.832 55.369 56.287 -0.144 0.000 1.105 114 K CB 0.195 32.621 32.500 -0.123 0.000 0.881 114 K HN 0.366 nan 8.250 nan 0.000 0.475 115 P HA 0.132 nan 4.420 nan 0.000 0.286 115 P C -0.733 176.714 177.300 0.244 0.000 1.293 115 P CA -0.440 62.705 63.100 0.075 0.000 0.770 115 P CB 0.694 32.404 31.700 0.016 0.000 1.206 116 R N 0.000 120.725 120.500 0.375 0.000 2.786 116 R HA 0.000 4.434 4.340 0.156 0.000 0.208 116 R CA 0.000 56.279 56.100 0.299 0.000 0.921 116 R CB 0.000 30.390 30.300 0.151 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535