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_A 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 0.000 177.253 177.300 -0.078 0.000 1.155 2 P CA 0.000 63.131 63.100 0.051 0.000 0.800 2 P CB 0.000 31.715 31.700 0.026 0.000 0.726 3 K N 1.266 121.505 120.400 -0.268 0.000 2.484 3 K HA 0.313 4.757 4.320 0.207 0.000 0.280 3 K C 0.542 176.986 176.600 -0.261 0.000 1.013 3 K CA 0.344 56.268 56.287 -0.604 0.000 1.029 3 K CB 0.318 32.421 32.500 -0.661 0.000 0.902 3 K HN 0.603 nan 8.250 nan 0.000 0.481 4 T N 0.488 114.913 114.554 -0.214 0.000 2.788 4 T HA -0.015 4.459 4.350 0.207 0.000 0.280 4 T C 1.324 175.976 174.700 -0.080 0.000 0.984 4 T CA -0.178 61.873 62.100 -0.081 0.000 0.972 4 T CB 1.160 70.026 68.868 -0.003 0.000 1.039 4 T HN 0.756 nan 8.240 nan 0.000 0.530 5 Q N 0.046 119.821 119.800 -0.041 0.000 2.364 5 Q HA -0.096 4.368 4.340 0.207 0.000 0.209 5 Q C 1.410 177.388 176.000 -0.037 0.000 0.977 5 Q CA 0.727 56.509 55.803 -0.034 0.000 0.885 5 Q CB -0.053 28.673 28.738 -0.020 0.000 0.941 5 Q HN 0.496 nan 8.270 nan 0.000 0.464 6 R N 0.005 120.479 120.500 -0.044 0.000 2.334 6 R HA 0.160 4.624 4.340 0.207 0.000 0.216 6 R C 0.833 177.088 176.300 -0.076 0.000 0.905 6 R CA 0.620 56.689 56.100 -0.051 0.000 1.064 6 R CB 0.588 30.862 30.300 -0.043 0.000 1.046 6 R HN 0.499 nan 8.270 nan 0.000 0.508 7 G N 1.650 110.398 108.800 -0.087 0.000 2.160 7 G HA2 -0.208 3.876 3.960 0.207 0.000 0.244 7 G HA3 -0.208 3.876 3.960 0.207 0.000 0.244 7 G C 0.007 174.843 174.900 -0.108 0.000 1.022 7 G CA -0.174 44.881 45.100 -0.074 0.000 0.741 7 G HN 0.151 nan 8.290 nan 0.000 0.508 8 I N -0.126 120.324 120.570 -0.200 0.000 2.460 8 I HA 0.501 4.795 4.170 0.207 0.000 0.298 8 I C -0.166 175.742 176.117 -0.347 0.000 0.989 8 I CA -1.738 59.419 61.300 -0.237 0.000 1.173 8 I CB 1.335 39.147 38.000 -0.314 0.000 1.338 8 I HN 0.062 nan 8.210 nan 0.000 0.456 9 Y N 4.032 124.263 120.300 -0.116 0.000 2.388 9 Y HA 0.312 4.987 4.550 0.207 0.000 0.328 9 Y C 1.375 177.181 175.900 -0.156 0.000 0.963 9 Y CA -0.446 57.617 58.100 -0.062 0.000 1.240 9 Y CB 0.870 39.359 38.460 0.048 0.000 1.118 9 Y HN 0.461 nan 8.280 nan 0.000 0.484 10 H N 0.763 119.919 119.070 0.143 0.000 2.535 10 H HA 0.010 4.690 4.556 0.207 0.000 0.273 10 H C 0.164 175.538 175.328 0.076 0.000 0.983 10 H CA 0.569 56.671 56.048 0.090 0.000 1.238 10 H CB 0.480 30.269 29.762 0.045 0.000 1.412 10 H HN 0.385 nan 8.280 nan 0.000 0.562 11 N N 1.103 119.907 118.700 0.175 0.000 2.621 11 N HA 0.074 4.938 4.740 0.207 0.000 0.237 11 N C 0.972 176.481 175.510 -0.001 0.000 0.997 11 N CA -0.185 52.905 53.050 0.067 0.000 0.918 11 N CB 0.555 39.077 38.487 0.058 0.000 1.122 11 N HN 0.055 nan 8.380 nan 0.000 0.510 12 L N 2.698 123.872 121.223 -0.083 0.000 2.129 12 L HA -0.238 4.226 4.340 0.207 0.000 0.212 12 L C 2.238 178.858 176.870 -0.416 0.000 1.087 12 L CA 1.279 56.023 54.840 -0.160 0.000 0.757 12 L CB -0.284 41.702 42.059 -0.121 0.000 0.896 12 L HN 0.606 nan 8.230 nan 0.000 0.434 13 K N 0.293 120.289 120.400 -0.673 0.000 2.360 13 K HA -0.171 4.273 4.320 0.207 0.000 0.201 13 K C 1.312 177.728 176.600 -0.308 0.000 1.046 13 K CA 1.415 57.267 56.287 -0.725 0.000 0.945 13 K CB -0.165 32.017 32.500 -0.530 0.000 0.750 13 K HN 0.438 nan 8.250 nan 0.000 0.464 14 E N 1.233 121.313 120.200 -0.199 0.000 2.447 14 E HA 0.021 4.495 4.350 0.207 0.000 0.195 14 E C 0.099 176.451 176.600 -0.414 0.000 1.028 14 E CA -0.247 56.073 56.400 -0.133 0.000 0.876 14 E CB 0.441 30.173 29.700 0.052 0.000 0.885 14 E HN 0.195 nan 8.360 nan 0.000 0.500 15 S N 1.551 116.905 115.700 -0.576 0.000 2.558 15 S HA -0.089 4.505 4.470 0.207 0.000 0.288 15 S C 1.100 175.296 174.600 -0.673 0.000 1.318 15 S CA 0.003 57.562 58.200 -1.070 0.000 1.056 15 S CB 0.585 63.560 63.200 -0.374 0.000 0.853 15 S HN 0.383 nan 8.310 nan 0.000 0.505 16 E N 3.164 122.829 120.200 -0.891 0.000 2.452 16 E HA 0.010 4.484 4.350 0.207 0.000 0.197 16 E C -0.694 175.593 176.600 -0.521 0.000 1.022 16 E CA 0.143 56.203 56.400 -0.567 0.000 0.890 16 E CB -0.048 29.335 29.700 -0.528 0.000 0.918 16 E HN 0.774 nan 8.360 nan 0.000 0.496 17 Y N 1.520 121.762 120.300 -0.096 0.000 2.535 17 Y HA 0.390 5.064 4.550 0.206 0.000 0.349 17 Y C -0.449 175.449 175.900 -0.002 0.000 0.992 17 Y CA -0.891 57.205 58.100 -0.006 0.000 1.248 17 Y CB 1.122 39.640 38.460 0.097 0.000 1.124 17 Y HN -0.164 nan 8.280 nan 0.000 0.520 18 V N 2.147 122.058 119.914 -0.005 0.000 2.925 18 V HA 0.891 5.135 4.120 0.207 0.000 0.311 18 V C -0.551 175.499 176.094 -0.074 0.000 1.104 18 V CA -1.086 61.096 62.300 -0.196 0.000 0.954 18 V CB 1.925 33.379 31.823 -0.615 0.000 1.022 18 V HN 0.712 nan 8.190 nan 0.000 0.427 19 A N 1.975 124.796 122.820 0.001 0.000 2.435 19 A HA 0.971 5.415 4.320 0.207 0.000 0.304 19 A C -0.638 177.042 177.584 0.159 0.000 1.064 19 A CA -0.541 51.585 52.037 0.149 0.000 0.727 19 A CB 2.191 21.385 19.000 0.323 0.000 1.284 19 A HN 0.961 nan 8.150 nan 0.000 0.415 20 S N -0.127 115.640 115.700 0.112 0.000 2.564 20 S HA 0.533 5.127 4.470 0.207 0.000 0.274 20 S C -0.449 173.802 174.600 -0.581 0.000 1.124 20 S CA -0.246 57.807 58.200 -0.245 0.000 0.869 20 S CB 1.158 64.209 63.200 -0.248 0.000 1.105 20 S HN 1.069 nan 8.310 nan 0.000 0.472 21 N N 1.230 119.240 118.700 -1.150 0.000 2.200 21 N HA 0.103 4.967 4.740 0.207 0.000 0.224 21 N C 0.697 175.860 175.510 -0.579 0.000 1.179 21 N CA 0.864 53.255 53.050 -1.098 0.000 0.877 21 N CB 0.017 37.444 38.487 -1.768 0.000 1.072 21 N HN 1.092 nan 8.380 nan 0.000 0.519 22 T N -4.341 109.950 114.554 -0.439 0.000 7.990 22 T HA -0.231 4.243 4.350 0.207 0.000 0.305 22 T C 0.374 174.927 174.700 -0.245 0.000 2.080 22 T CA 1.341 63.282 62.100 -0.264 0.000 3.423 22 T CB -1.839 66.917 68.868 -0.185 0.000 1.630 22 T HN 0.204 nan 8.240 nan 0.000 0.911 23 D N 0.404 120.604 120.400 -0.333 0.000 2.463 23 D HA 0.440 5.204 4.640 0.207 0.000 0.237 23 D C 0.694 176.727 176.300 -0.445 0.000 1.013 23 D CA 0.829 54.636 54.000 -0.323 0.000 0.910 23 D CB 0.929 41.567 40.800 -0.270 0.000 1.080 23 D HN 0.581 nan 8.370 nan 0.000 0.498 24 V N 0.511 120.094 119.914 -0.552 0.000 2.769 24 V HA 0.513 4.757 4.120 0.207 0.000 0.312 24 V C -0.184 175.621 176.094 -0.481 0.000 1.061 24 V CA -0.551 61.444 62.300 -0.508 0.000 0.931 24 V CB 2.330 33.818 31.823 -0.559 0.000 1.010 24 V HN -0.133 nan 8.190 nan 0.000 0.433 25 T N 3.885 118.274 114.554 -0.274 0.000 2.841 25 T HA 0.623 5.097 4.350 0.207 0.000 0.285 25 T C -0.859 173.715 174.700 -0.209 0.000 0.991 25 T CA -0.137 61.808 62.100 -0.259 0.000 0.966 25 T CB 0.767 69.489 68.868 -0.244 0.000 0.962 25 T HN 0.365 nan 8.240 nan 0.000 0.438 26 F N 2.219 121.948 119.950 -0.367 0.000 2.443 26 F HA 0.617 5.263 4.527 0.200 0.000 0.335 26 F C -0.417 174.939 175.800 -0.738 0.000 1.104 26 F CA -1.244 56.252 58.000 -0.840 0.000 1.013 26 F CB 1.359 39.389 39.000 -1.616 0.000 1.136 26 F HN 0.427 nan 8.300 nan 0.000 0.470 27 F N 2.500 122.177 119.950 -0.455 0.000 2.443 27 F HA 0.499 5.149 4.527 0.205 0.000 0.335 27 F C -0.573 175.021 175.800 -0.344 0.000 1.104 27 F CA -0.923 56.941 58.000 -0.226 0.000 1.013 27 F CB 1.176 40.129 39.000 -0.077 0.000 1.136 27 F HN 0.162 nan 8.300 nan 0.000 0.470 28 F N 0.006 120.069 119.950 0.187 0.000 2.538 28 F HA 0.312 4.962 4.527 0.205 0.000 0.325 28 F C 1.160 177.105 175.800 0.241 0.000 1.066 28 F CA -0.819 57.309 58.000 0.212 0.000 0.946 28 F CB 1.892 40.995 39.000 0.171 0.000 1.199 28 F HN 0.434 nan 8.300 nan 0.000 0.473 29 S N -0.874 115.059 115.700 0.389 0.000 2.562 29 S HA 0.191 4.785 4.470 0.207 0.000 0.221 29 S C 0.234 174.968 174.600 0.224 0.000 0.975 29 S CA 0.436 58.812 58.200 0.293 0.000 0.918 29 S CB -0.545 62.759 63.200 0.173 0.000 0.772 29 S HN 0.643 nan 8.310 nan 0.000 0.531 30 S N -0.511 115.233 115.700 0.074 0.000 2.588 30 S HA 0.448 5.042 4.470 0.207 0.000 0.269 30 S C 0.119 174.252 174.600 -0.779 0.000 1.157 30 S CA -0.608 57.365 58.200 -0.377 0.000 0.824 30 S CB 1.336 64.227 63.200 -0.514 0.000 1.126 30 S HN 0.118 nan 8.310 nan 0.000 0.464 31 E N -0.328 119.116 120.200 -1.260 0.000 2.208 31 E HA -0.072 4.402 4.350 0.207 0.000 0.193 31 E C 1.677 178.020 176.600 -0.428 0.000 0.988 31 E CA 0.843 56.666 56.400 -0.962 0.000 0.828 31 E CB -0.132 29.162 29.700 -0.677 0.000 0.763 31 E HN 0.571 nan 8.360 nan 0.000 0.478 32 L N 0.270 121.262 121.223 -0.385 0.000 2.017 32 L HA -0.189 4.275 4.340 0.207 0.000 0.208 32 L C 1.844 178.670 176.870 -0.074 0.000 1.073 32 L CA 1.689 56.391 54.840 -0.230 0.000 0.745 32 L CB -0.577 41.308 42.059 -0.289 0.000 0.894 32 L HN 0.201 nan 8.230 nan 0.000 0.432 33 Y N -0.987 119.233 120.300 -0.134 0.000 2.220 33 Y HA -0.139 4.536 4.550 0.210 0.000 0.291 33 Y C 2.361 178.098 175.900 -0.270 0.000 1.129 33 Y CA 1.036 59.099 58.100 -0.062 0.000 1.161 33 Y CB -1.109 37.426 38.460 0.125 0.000 0.997 33 Y HN 0.251 nan 8.280 nan 0.000 0.522 34 L N 0.778 121.769 121.223 -0.387 0.000 2.012 34 L HA -0.225 4.239 4.340 0.207 0.000 0.210 34 L C 1.809 178.436 176.870 -0.406 0.000 1.073 34 L CA 1.959 56.213 54.840 -0.978 0.000 0.748 34 L CB -0.858 40.871 42.059 -0.551 0.000 0.891 34 L HN 0.069 nan 8.230 nan 0.000 0.431 35 N N -0.087 118.500 118.700 -0.188 0.000 2.309 35 N HA -0.190 4.674 4.740 0.207 0.000 0.182 35 N C 1.806 177.324 175.510 0.014 0.000 1.018 35 N CA 1.210 54.225 53.050 -0.059 0.000 0.876 35 N CB -0.191 38.269 38.487 -0.046 0.000 0.972 35 N HN 0.481 nan 8.380 nan 0.000 0.434 36 K N 0.023 120.439 120.400 0.027 0.000 2.057 36 K HA -0.092 4.353 4.320 0.207 0.000 0.206 36 K C 1.966 178.664 176.600 0.162 0.000 1.050 36 K CA 0.759 57.099 56.287 0.088 0.000 0.935 36 K CB -0.162 32.385 32.500 0.078 0.000 0.715 36 K HN 0.062 nan 8.250 nan 0.000 0.439 37 F N 1.400 121.314 119.950 -0.060 0.000 2.084 37 F HA -0.156 4.492 4.527 0.202 0.000 0.296 37 F C 1.667 177.647 175.800 0.301 0.000 1.111 37 F CA 1.376 59.420 58.000 0.075 0.000 1.224 37 F CB -0.143 38.817 39.000 -0.066 0.000 0.991 37 F HN -0.066 nan 8.300 nan 0.000 0.471 38 L N 0.088 121.426 121.223 0.191 0.000 2.079 38 L HA -0.235 4.229 4.340 0.207 0.000 0.210 38 L C 1.776 178.761 176.870 0.192 0.000 1.081 38 L CA 1.411 56.383 54.840 0.221 0.000 0.752 38 L CB -0.804 41.362 42.059 0.178 0.000 0.896 38 L HN 0.170 nan 8.230 nan 0.000 0.433 39 D N -0.462 120.011 120.400 0.121 0.000 2.317 39 D HA -0.034 4.730 4.640 0.207 0.000 0.211 39 D C 1.793 178.106 176.300 0.022 0.000 0.966 39 D CA 1.169 55.204 54.000 0.059 0.000 0.876 39 D CB 0.262 41.098 40.800 0.059 0.000 0.927 39 D HN 0.378 nan 8.370 nan 0.000 0.519 40 G N -0.157 108.698 108.800 0.091 0.000 3.342 40 G HA2 -0.029 4.055 3.960 0.207 0.000 0.252 40 G HA3 -0.029 4.055 3.960 0.207 0.000 0.252 40 G C 1.095 175.755 174.900 -0.400 0.000 1.011 40 G CA -0.221 44.856 45.100 -0.038 0.000 0.869 40 G HN 0.295 nan 8.290 nan 0.000 0.514 41 Y N 0.520 120.578 120.300 -0.403 0.000 2.293 41 Y HA 0.007 4.678 4.550 0.202 0.000 0.291 41 Y C 2.367 178.089 175.900 -0.297 0.000 1.137 41 Y CA 1.548 59.306 58.100 -0.570 0.000 1.202 41 Y CB -0.206 37.838 38.460 -0.693 0.000 0.990 41 Y HN 0.230 nan 8.280 nan 0.000 0.537 42 Q N 0.607 119.883 119.800 -0.873 0.000 2.046 42 Q HA -0.200 4.264 4.340 0.207 0.000 0.200 42 Q C 2.306 178.148 176.000 -0.265 0.000 0.975 42 Q CA 1.791 57.264 55.803 -0.551 0.000 0.836 42 Q CB -0.204 28.180 28.738 -0.590 0.000 0.896 42 Q HN 0.739 nan 8.270 nan 0.000 0.428 43 E N -0.135 119.912 120.200 -0.256 0.000 2.106 43 E HA -0.218 4.256 4.350 0.207 0.000 0.192 43 E C 1.702 178.224 176.600 -0.131 0.000 0.984 43 E CA 0.691 56.997 56.400 -0.156 0.000 0.806 43 E CB -0.052 29.574 29.700 -0.124 0.000 0.750 43 E HN 0.358 nan 8.360 nan 0.000 0.458 44 Y N 1.273 121.352 120.300 -0.368 0.000 2.224 44 Y HA -0.125 4.548 4.550 0.205 0.000 0.289 44 Y C 2.183 178.021 175.900 -0.104 0.000 1.146 44 Y CA 1.623 59.520 58.100 -0.338 0.000 1.182 44 Y CB 0.022 37.990 38.460 -0.821 0.000 0.983 44 Y HN -0.065 nan 8.280 nan 0.000 0.524 45 R N 0.190 120.671 120.500 -0.030 0.000 2.091 45 R HA -0.191 4.273 4.340 0.207 0.000 0.238 45 R C 2.227 178.538 176.300 0.018 0.000 1.136 45 R CA 2.068 58.188 56.100 0.034 0.000 0.959 45 R CB -0.194 30.148 30.300 0.070 0.000 0.856 45 R HN 0.327 nan 8.270 nan 0.000 0.437 46 K N 0.476 120.855 120.400 -0.035 0.000 2.026 46 K HA -0.182 4.262 4.320 0.207 0.000 0.208 46 K C 2.127 178.693 176.600 -0.057 0.000 1.048 46 K CA 1.337 57.604 56.287 -0.033 0.000 0.929 46 K CB -0.113 32.359 32.500 -0.046 0.000 0.713 46 K HN 0.085 nan 8.250 nan 0.000 0.439 47 K N 0.694 121.025 120.400 -0.115 0.000 2.026 47 K HA -0.176 4.268 4.320 0.207 0.000 0.208 47 K C 2.077 178.573 176.600 -0.173 0.000 1.048 47 K CA 1.275 57.472 56.287 -0.150 0.000 0.929 47 K CB -0.222 32.161 32.500 -0.195 0.000 0.713 47 K HN 0.010 nan 8.250 nan 0.000 0.439 48 F N 2.670 122.366 119.950 -0.424 0.000 2.069 48 F HA -0.281 4.342 4.527 0.160 0.000 0.298 48 F C 2.250 177.973 175.800 -0.129 0.000 1.113 48 F CA 1.974 59.777 58.000 -0.330 0.000 1.214 48 F CB -0.558 38.245 39.000 -0.329 0.000 0.978 48 F HN 0.204 nan 8.300 nan 0.000 0.474 49 N N 0.720 119.471 118.700 0.086 0.000 2.149 49 N HA -0.217 4.647 4.740 0.207 0.000 0.188 49 N C 1.760 177.231 175.510 -0.065 0.000 1.019 49 N CA 1.605 54.677 53.050 0.037 0.000 0.857 49 N CB -0.163 38.373 38.487 0.082 0.000 0.997 49 N HN 0.409 nan 8.380 nan 0.000 0.426 50 K N 0.605 120.959 120.400 -0.077 0.000 2.097 50 K HA -0.064 4.380 4.320 0.207 0.000 0.205 50 K C 2.079 178.612 176.600 -0.112 0.000 1.050 50 K CA 0.988 57.228 56.287 -0.079 0.000 0.938 50 K CB 0.064 32.525 32.500 -0.066 0.000 0.718 50 K HN 0.207 nan 8.250 nan 0.000 0.442 51 K N 0.548 120.844 120.400 -0.174 0.000 2.057 51 K HA -0.047 4.397 4.320 0.207 0.000 0.206 51 K C 2.073 178.547 176.600 -0.210 0.000 1.050 51 K CA 0.875 57.047 56.287 -0.193 0.000 0.935 51 K CB -0.010 32.341 32.500 -0.250 0.000 0.715 51 K HN 0.038 nan 8.250 nan 0.000 0.439 52 I N 2.010 122.403 120.570 -0.295 0.000 2.179 52 I HA -0.228 4.067 4.170 0.207 0.000 0.242 52 I C 2.013 178.066 176.117 -0.106 0.000 1.088 52 I CA 1.631 62.796 61.300 -0.224 0.000 1.357 52 I CB -0.830 37.030 38.000 -0.232 0.000 1.051 52 I HN 0.267 nan 8.210 nan 0.000 0.409 53 E N 0.266 120.415 120.200 -0.085 0.000 2.209 53 E HA -0.211 4.263 4.350 0.207 0.000 0.196 53 E C 2.159 178.729 176.600 -0.050 0.000 0.993 53 E CA 0.725 57.093 56.400 -0.053 0.000 0.819 53 E CB -0.124 29.550 29.700 -0.043 0.000 0.745 53 E HN 0.439 nan 8.360 nan 0.000 0.477 54 R N 0.208 120.671 120.500 -0.061 0.000 2.235 54 R HA -0.046 4.418 4.340 0.207 0.000 0.213 54 R C 1.949 178.225 176.300 -0.041 0.000 1.059 54 R CA 0.468 56.539 56.100 -0.048 0.000 0.997 54 R CB 0.264 30.533 30.300 -0.051 0.000 0.884 54 R HN 0.057 nan 8.270 nan 0.000 0.462 55 V N -0.511 119.376 119.914 -0.046 0.000 2.672 55 V HA 0.241 4.485 4.120 0.207 0.000 0.242 55 V C 0.538 176.620 176.094 -0.019 0.000 1.059 55 V CA 0.923 63.205 62.300 -0.031 0.000 1.081 55 V CB 0.634 32.436 31.823 -0.034 0.000 0.752 55 V HN 0.255 nan 8.190 nan 0.000 0.472 56 A N -0.593 122.215 122.820 -0.020 0.000 2.566 56 A HA 0.666 5.110 4.320 0.207 0.000 0.297 56 A C -1.342 176.229 177.584 -0.022 0.000 1.059 56 A CA -0.339 51.691 52.037 -0.012 0.000 0.691 56 A CB 1.668 20.674 19.000 0.010 0.000 1.282 56 A HN -0.052 nan 8.150 nan 0.000 0.401 57 V N 2.668 122.561 119.914 -0.036 0.000 2.383 57 V HA 0.681 4.925 4.120 0.207 0.000 0.275 57 V C 0.602 176.638 176.094 -0.097 0.000 1.036 57 V CA 0.582 62.846 62.300 -0.059 0.000 0.889 57 V CB 0.852 32.638 31.823 -0.061 0.000 0.985 57 V HN 1.236 nan 8.190 nan 0.000 0.459 58 T N 2.560 117.031 114.554 -0.138 0.000 2.865 58 T HA 0.582 5.057 4.350 0.207 0.000 0.294 58 T C -2.192 172.250 174.700 -0.431 0.000 1.119 58 T CA -1.453 60.461 62.100 -0.310 0.000 1.007 58 T CB 2.305 71.018 68.868 -0.258 0.000 1.225 58 T HN 0.427 nan 8.240 nan 0.000 0.515 59 P HA 0.239 nan 4.420 nan 0.000 0.257 59 P C -0.594 176.444 177.300 -0.436 0.000 1.281 59 P CA -0.380 62.318 63.100 -0.670 0.000 0.826 59 P CB -0.055 31.144 31.700 -0.835 0.000 1.237 60 W N 1.067 122.380 121.300 0.022 0.000 2.251 60 W HA 0.285 4.998 4.660 0.088 0.000 0.329 60 W C 0.850 177.393 176.519 0.041 0.000 1.234 60 W CA -1.172 56.190 57.345 0.028 0.000 1.228 60 W CB 0.224 29.705 29.460 0.035 0.000 1.135 60 W HN -0.165 nan 8.180 nan 0.000 0.576 61 N N 3.001 121.901 118.700 0.333 0.000 2.437 61 N HA 0.097 4.961 4.740 0.207 0.000 0.243 61 N C 0.265 175.893 175.510 0.198 0.000 1.041 61 N CA -0.069 53.102 53.050 0.203 0.000 0.940 61 N CB 0.630 39.203 38.487 0.144 0.000 1.133 61 N HN 0.358 nan 8.380 nan 0.000 0.506 62 M N 1.337 121.073 119.600 0.226 0.000 2.568 62 M HA 0.062 4.666 4.480 0.207 0.000 0.226 62 M C 0.443 176.864 176.300 0.203 0.000 1.148 62 M CA 0.009 55.470 55.300 0.268 0.000 1.007 62 M CB -0.441 32.406 32.600 0.411 0.000 1.651 62 M HN 0.373 nan 8.290 nan 0.000 0.488 63 D N 0.950 121.448 120.400 0.163 0.000 2.104 63 D HA -0.189 4.575 4.640 0.207 0.000 0.194 63 D C 1.805 178.196 176.300 0.153 0.000 0.994 63 D CA 1.321 55.413 54.000 0.153 0.000 0.830 63 D CB -0.057 40.844 40.800 0.168 0.000 0.959 63 D HN 0.261 nan 8.370 nan 0.000 0.452 64 M N 0.362 120.053 119.600 0.151 0.000 2.159 64 M HA -0.086 4.518 4.480 0.207 0.000 0.263 64 M C 1.810 178.193 176.300 0.138 0.000 1.063 64 M CA 0.915 56.335 55.300 0.200 0.000 1.110 64 M CB -0.406 32.281 32.600 0.145 0.000 1.374 64 M HN 0.044 nan 8.290 nan 0.000 0.411 65 L N 0.334 121.586 121.223 0.049 0.000 2.046 65 L HA 0.002 4.466 4.340 0.207 0.000 0.208 65 L C 2.294 179.008 176.870 -0.260 0.000 1.077 65 L CA 2.215 57.047 54.840 -0.013 0.000 0.747 65 L CB -1.376 40.759 42.059 0.127 0.000 0.896 65 L HN 0.336 nan 8.230 nan 0.000 0.432 66 A N -0.755 121.733 122.820 -0.554 0.000 1.902 66 A HA -0.218 4.226 4.320 0.207 0.000 0.217 66 A C 1.975 179.554 177.584 -0.008 0.000 1.181 66 A CA 1.875 53.420 52.037 -0.820 0.000 0.623 66 A CB -0.836 17.871 19.000 -0.489 0.000 0.818 66 A HN 0.527 nan 8.150 nan 0.000 0.443 67 D N 0.045 120.542 120.400 0.161 0.000 2.144 67 D HA -0.112 4.652 4.640 0.207 0.000 0.199 67 D C 1.820 178.402 176.300 0.470 0.000 0.984 67 D CA 1.135 55.352 54.000 0.361 0.000 0.834 67 D CB -0.351 40.718 40.800 0.449 0.000 0.955 67 D HN 0.545 nan 8.370 nan 0.000 0.465 68 I N 0.740 121.529 120.570 0.365 0.000 2.252 68 I HA -0.214 4.080 4.170 0.207 0.000 0.245 68 I C 2.190 178.474 176.117 0.278 0.000 1.102 68 I CA 1.046 62.551 61.300 0.341 0.000 1.385 68 I CB -0.318 37.767 38.000 0.143 0.000 1.064 68 I HN -0.031 nan 8.210 nan 0.000 0.414 69 T N 0.770 115.465 114.554 0.234 0.000 2.821 69 T HA -0.172 4.302 4.350 0.207 0.000 0.267 69 T C 1.684 176.496 174.700 0.187 0.000 1.046 69 T CA 1.248 63.507 62.100 0.264 0.000 1.139 69 T CB -0.358 68.717 68.868 0.346 0.000 0.871 69 T HN 0.200 nan 8.240 nan 0.000 0.454 70 F N 0.881 120.785 119.950 -0.078 0.000 2.146 70 F HA 0.021 4.670 4.527 0.204 0.000 0.298 70 F C 2.073 177.885 175.800 0.020 0.000 1.096 70 F CA 0.227 58.031 58.000 -0.327 0.000 1.275 70 F CB -0.695 38.059 39.000 -0.410 0.000 1.008 70 F HN 0.250 nan 8.300 nan 0.000 0.480 71 Y N 0.144 120.451 120.300 0.010 0.000 2.181 71 Y HA -0.246 4.425 4.550 0.202 0.000 0.288 71 Y C 2.445 178.138 175.900 -0.346 0.000 1.146 71 Y CA 1.851 59.744 58.100 -0.345 0.000 1.164 71 Y CB -0.399 37.515 38.460 -0.909 0.000 0.982 71 Y HN -0.013 nan 8.280 nan 0.000 0.515 72 S N -0.017 115.501 115.700 -0.304 0.000 2.423 72 S HA -0.194 4.400 4.470 0.207 0.000 0.231 72 S C 1.783 176.217 174.600 -0.276 0.000 1.014 72 S CA 1.339 59.370 58.200 -0.280 0.000 0.965 72 S CB -0.259 62.954 63.200 0.021 0.000 0.785 72 S HN 0.616 nan 8.310 nan 0.000 0.495 73 E N 0.751 120.803 120.200 -0.246 0.000 2.122 73 E HA -0.059 4.415 4.350 0.207 0.000 0.190 73 E C 1.770 178.144 176.600 -0.376 0.000 0.977 73 E CA 0.710 56.967 56.400 -0.238 0.000 0.820 73 E CB 0.135 29.739 29.700 -0.161 0.000 0.770 73 E HN 0.303 nan 8.360 nan 0.000 0.462 74 V N 0.925 120.528 119.914 -0.518 0.000 2.302 74 V HA -0.109 4.135 4.120 0.207 0.000 0.243 74 V C 1.059 176.725 176.094 -0.713 0.000 1.036 74 V CA 1.074 63.047 62.300 -0.545 0.000 1.020 74 V CB -0.219 31.326 31.823 -0.462 0.000 0.657 74 V HN 0.170 nan 8.190 nan 0.000 0.453 75 E N 1.331 121.156 120.200 -0.625 0.000 2.220 75 E HA 0.039 4.513 4.350 0.207 0.000 0.272 75 E C 0.736 176.992 176.600 -0.574 0.000 1.099 75 E CA 0.148 56.168 56.400 -0.634 0.000 0.907 75 E CB 0.564 29.812 29.700 -0.754 0.000 1.022 75 E HN 0.146 nan 8.360 nan 0.000 0.428 76 K N 4.191 124.249 120.400 -0.571 0.000 2.404 76 K HA 0.138 4.582 4.320 0.207 0.000 0.194 76 K C 0.285 176.847 176.600 -0.063 0.000 1.023 76 K CA 0.196 56.327 56.287 -0.260 0.000 1.094 76 K CB 0.422 32.825 32.500 -0.163 0.000 0.841 76 K HN 0.412 nan 8.250 nan 0.000 0.523 77 R N 0.505 120.997 120.500 -0.014 0.000 2.652 77 R HA 0.243 4.707 4.340 0.207 0.000 0.372 77 R C 0.219 176.522 176.300 0.006 0.000 1.104 77 R CA 0.032 56.158 56.100 0.044 0.000 1.072 77 R CB 0.954 31.322 30.300 0.113 0.000 1.367 77 R HN 0.182 nan 8.270 nan 0.000 0.577 78 G N 1.002 109.766 108.800 -0.060 0.000 2.331 78 G HA2 -0.066 4.018 3.960 0.207 0.000 0.402 78 G HA3 -0.066 4.018 3.960 0.207 0.000 0.402 78 G C -1.843 173.029 174.900 -0.047 0.000 1.275 78 G CA -0.961 44.127 45.100 -0.020 0.000 1.003 78 G HN 0.104 nan 8.290 nan 0.000 0.500 79 F N 0.883 120.787 119.950 -0.077 0.000 2.573 79 F HA 0.758 5.408 4.527 0.205 0.000 0.316 79 F C -0.777 175.136 175.800 0.188 0.000 1.148 79 F CA -0.608 57.384 58.000 -0.012 0.000 0.940 79 F CB 2.224 41.233 39.000 0.016 0.000 1.214 79 F HN 0.915 nan 8.300 nan 0.000 0.448 80 H N 4.337 123.245 119.070 -0.270 0.000 3.149 80 H HA 0.762 5.443 4.556 0.208 0.000 0.334 80 H C -1.899 173.344 175.328 -0.141 0.000 1.000 80 H CA -0.122 55.862 56.048 -0.106 0.000 1.415 80 H CB 1.366 31.049 29.762 -0.133 0.000 1.819 80 H HN 0.937 nan 8.280 nan 0.000 0.486 81 A N 3.268 125.882 122.820 -0.344 0.000 2.527 81 A HA 0.675 5.119 4.320 0.207 0.000 0.293 81 A C -1.848 175.843 177.584 0.179 0.000 1.117 81 A CA -0.750 51.273 52.037 -0.024 0.000 0.723 81 A CB 1.351 20.423 19.000 0.120 0.000 1.313 81 A HN 0.447 nan 8.150 nan 0.000 0.411 82 W N -0.219 121.069 121.300 -0.020 0.000 2.761 82 W HA 0.665 5.447 4.660 0.204 0.000 0.340 82 W C -1.099 175.356 176.519 -0.107 0.000 1.072 82 W CA -0.921 56.397 57.345 -0.045 0.000 1.215 82 W CB 1.901 31.386 29.460 0.042 0.000 1.420 82 W HN 0.514 nan 8.180 nan 0.000 0.519 83 L N 4.805 126.068 121.223 0.067 0.000 2.372 83 L HA 0.438 4.902 4.340 0.207 0.000 0.274 83 L C 0.063 176.873 176.870 -0.101 0.000 0.988 83 L CA -0.966 53.816 54.840 -0.096 0.000 0.833 83 L CB 0.937 42.933 42.059 -0.106 0.000 1.236 83 L HN 0.423 nan 8.230 nan 0.000 0.410 84 K N 4.461 124.788 120.400 -0.122 0.000 3.077 84 K HA -0.198 4.246 4.320 0.207 0.000 0.264 84 K C 0.893 177.446 176.600 -0.078 0.000 1.008 84 K CA 0.959 57.191 56.287 -0.093 0.000 0.740 84 K CB -2.090 30.357 32.500 -0.089 0.000 1.273 84 K HN 1.374 nan 8.250 nan 0.000 0.477 85 G N -0.611 108.173 108.800 -0.026 0.000 2.179 85 G HA2 -0.304 3.780 3.960 0.207 0.000 0.260 85 G HA3 -0.304 3.780 3.960 0.207 0.000 0.260 85 G C -0.268 174.339 174.900 -0.489 0.000 0.977 85 G CA 0.610 45.640 45.100 -0.117 0.000 0.641 85 G HN 0.487 nan 8.290 nan 0.000 0.533 86 D N -0.406 119.737 120.400 -0.428 0.000 2.490 86 D HA 0.514 5.279 4.640 0.207 0.000 0.232 86 D C -0.020 175.965 176.300 -0.526 0.000 1.053 86 D CA -0.756 52.918 54.000 -0.544 0.000 0.914 86 D CB 0.575 41.206 40.800 -0.281 0.000 1.431 86 D HN 0.163 nan 8.370 nan 0.000 0.483 87 N N 0.120 118.516 118.700 -0.506 0.000 2.412 87 N HA 0.414 5.279 4.740 0.207 0.000 0.254 87 N C -1.006 174.473 175.510 -0.053 0.000 1.232 87 N CA 0.213 53.138 53.050 -0.209 0.000 0.880 87 N CB 0.539 38.974 38.487 -0.087 0.000 1.076 87 N HN 0.405 nan 8.380 nan 0.000 0.458 88 A N 1.200 124.054 122.820 0.057 0.000 2.356 88 A HA 0.560 5.004 4.320 0.207 0.000 0.310 88 A C 0.223 177.931 177.584 0.206 0.000 1.075 88 A CA -0.866 51.235 52.037 0.107 0.000 0.746 88 A CB 0.609 19.676 19.000 0.111 0.000 1.221 88 A HN 0.627 nan 8.150 nan 0.000 0.443 89 T N -1.269 113.404 114.554 0.198 0.000 2.788 89 T HA 0.185 4.659 4.350 0.207 0.000 0.287 89 T C 0.902 175.807 174.700 0.342 0.000 1.007 89 T CA 0.245 62.503 62.100 0.263 0.000 1.005 89 T CB 0.392 69.376 68.868 0.194 0.000 1.012 89 T HN 0.840 nan 8.240 nan 0.000 0.530 90 W N 1.196 122.536 121.300 0.068 0.000 2.338 90 W HA -0.109 4.680 4.660 0.215 0.000 0.304 90 W C 2.794 179.377 176.519 0.106 0.000 1.212 90 W CA 1.395 58.665 57.345 -0.124 0.000 1.264 90 W CB -0.110 29.111 29.460 -0.399 0.000 1.142 90 W HN 0.789 nan 8.180 nan 0.000 0.512 91 R N 0.446 121.132 120.500 0.310 0.000 2.075 91 R HA -0.164 4.300 4.340 0.207 0.000 0.232 91 R C 2.102 178.449 176.300 0.079 0.000 1.126 91 R CA 2.012 58.198 56.100 0.143 0.000 0.963 91 R CB -0.484 29.934 30.300 0.197 0.000 0.858 91 R HN 0.254 nan 8.270 nan 0.000 0.435 92 E N -0.304 119.966 120.200 0.116 0.000 2.110 92 E HA -0.160 4.314 4.350 0.207 0.000 0.193 92 E C 1.923 178.588 176.600 0.109 0.000 0.988 92 E CA 1.406 57.866 56.400 0.101 0.000 0.804 92 E CB 0.099 29.859 29.700 0.099 0.000 0.745 92 E HN 0.173 nan 8.360 nan 0.000 0.458 93 V N 0.498 120.483 119.914 0.117 0.000 2.453 93 V HA -0.222 4.022 4.120 0.207 0.000 0.247 93 V C 1.739 177.846 176.094 0.021 0.000 1.048 93 V CA 1.871 64.247 62.300 0.126 0.000 1.049 93 V CB -0.488 31.479 31.823 0.240 0.000 0.672 93 V HN 0.263 nan 8.190 nan 0.000 0.457 94 H N -0.953 118.039 119.070 -0.130 0.000 2.423 94 H HA -0.069 4.599 4.556 0.188 0.000 0.297 94 H C 2.164 177.447 175.328 -0.076 0.000 1.075 94 H CA 1.572 57.505 56.048 -0.191 0.000 1.342 94 H CB -0.009 29.471 29.762 -0.469 0.000 1.395 94 H HN 0.198 nan 8.280 nan 0.000 0.530 95 V N 0.161 120.115 119.914 0.067 0.000 2.427 95 V HA -0.284 3.960 4.120 0.207 0.000 0.248 95 V C 1.973 178.094 176.094 0.046 0.000 1.051 95 V CA 1.905 64.233 62.300 0.046 0.000 1.048 95 V CB -0.567 31.289 31.823 0.054 0.000 0.666 95 V HN 0.516 nan 8.190 nan 0.000 0.456 96 Y N 1.440 121.723 120.300 -0.029 0.000 2.200 96 Y HA -0.142 4.537 4.550 0.215 0.000 0.290 96 Y C 2.320 178.195 175.900 -0.041 0.000 1.137 96 Y CA 1.504 59.584 58.100 -0.033 0.000 1.163 96 Y CB -0.485 37.962 38.460 -0.022 0.000 0.988 96 Y HN 0.140 nan 8.280 nan 0.000 0.518 97 A N 0.705 123.469 122.820 -0.094 0.000 1.930 97 A HA -0.146 4.298 4.320 0.207 0.000 0.217 97 A C 2.378 179.850 177.584 -0.186 0.000 1.175 97 A CA 1.557 53.489 52.037 -0.176 0.000 0.627 97 A CB -1.145 17.818 19.000 -0.062 0.000 0.815 97 A HN 0.622 nan 8.150 nan 0.000 0.443 98 L N -0.955 120.190 121.223 -0.129 0.000 2.046 98 L HA -0.181 4.283 4.340 0.207 0.000 0.208 98 L C 2.815 179.548 176.870 -0.229 0.000 1.077 98 L CA 1.787 56.538 54.840 -0.148 0.000 0.747 98 L CB -0.307 41.693 42.059 -0.097 0.000 0.896 98 L HN 0.504 nan 8.230 nan 0.000 0.432 99 R N -0.210 120.154 120.500 -0.227 0.000 2.062 99 R HA -0.175 4.289 4.340 0.207 0.000 0.229 99 R C 2.164 178.300 176.300 -0.273 0.000 1.128 99 R CA 1.390 57.350 56.100 -0.233 0.000 0.960 99 R CB -0.240 29.951 30.300 -0.181 0.000 0.855 99 R HN 0.231 nan 8.270 nan 0.000 0.432 100 I N 1.132 121.473 120.570 -0.381 0.000 2.700 100 I HA -0.187 4.107 4.170 0.207 0.000 0.261 100 I C 2.039 178.045 176.117 -0.184 0.000 1.219 100 I CA 1.087 62.185 61.300 -0.337 0.000 1.463 100 I CB -0.110 37.552 38.000 -0.563 0.000 1.092 100 I HN 0.285 nan 8.210 nan 0.000 0.452 101 M N -0.484 119.002 119.600 -0.189 0.000 2.267 101 M HA -0.218 4.386 4.480 0.207 0.000 0.263 101 M C 1.903 178.198 176.300 -0.008 0.000 1.063 101 M CA 2.078 57.319 55.300 -0.099 0.000 1.090 101 M CB -0.557 31.900 32.600 -0.238 0.000 1.392 101 M HN 0.437 nan 8.290 nan 0.000 0.422 102 T N -2.513 111.970 114.554 -0.119 0.000 3.148 102 T HA 0.095 4.569 4.350 0.207 0.000 0.253 102 T C 0.370 175.131 174.700 0.101 0.000 1.134 102 T CA 0.060 62.178 62.100 0.031 0.000 1.051 102 T CB -0.151 68.655 68.868 -0.103 0.000 0.959 102 T HN 0.224 nan 8.240 nan 0.000 0.525 103 K N 2.356 122.785 120.400 0.047 0.000 2.235 103 K HA 0.325 4.769 4.320 0.207 0.000 0.266 103 K C -1.823 174.815 176.600 0.064 0.000 0.980 103 K CA -2.462 53.850 56.287 0.042 0.000 0.849 103 K CB 2.024 34.522 32.500 -0.003 0.000 1.098 103 K HN -0.114 nan 8.250 nan 0.000 0.445 104 P HA -0.164 nan 4.420 nan 0.000 0.219 104 P C -0.378 176.952 177.300 0.050 0.000 1.150 104 P CA 1.032 64.169 63.100 0.062 0.000 0.814 104 P CB -0.120 31.610 31.700 0.050 0.000 0.787 105 N N 0.113 118.835 118.700 0.037 0.000 2.530 105 N HA 0.127 4.991 4.740 0.207 0.000 0.273 105 N C -0.782 174.750 175.510 0.036 0.000 1.173 105 N CA 0.009 53.078 53.050 0.032 0.000 0.967 105 N CB -0.026 38.473 38.487 0.020 0.000 1.109 105 N HN -0.254 nan 8.380 nan 0.000 0.453 106 T N 2.158 116.740 114.554 0.047 0.000 2.812 106 T HA 0.337 4.811 4.350 0.207 0.000 0.282 106 T C -0.010 174.720 174.700 0.050 0.000 0.990 106 T CA -0.626 61.512 62.100 0.063 0.000 0.960 106 T CB 0.409 69.339 68.868 0.102 0.000 0.948 106 T HN 0.353 nan 8.240 nan 0.000 0.438 107 L N 3.533 124.763 121.223 0.012 0.000 2.380 107 L HA 0.334 4.798 4.340 0.207 0.000 0.273 107 L C 0.635 177.469 176.870 -0.060 0.000 1.138 107 L CA -0.550 54.254 54.840 -0.059 0.000 0.832 107 L CB 0.440 42.407 42.059 -0.154 0.000 1.124 107 L HN 0.542 nan 8.230 nan 0.000 0.454 108 D N 1.202 121.588 120.400 -0.023 0.000 2.387 108 D HA 0.259 5.023 4.640 0.207 0.000 0.251 108 D C -0.852 175.377 176.300 -0.120 0.000 1.141 108 D CA -0.088 53.981 54.000 0.115 0.000 0.987 108 D CB 1.191 42.122 40.800 0.219 0.000 1.116 108 D HN 0.236 nan 8.370 nan 0.000 0.491 109 W N 0.244 121.469 121.300 -0.125 0.000 2.627 109 W HA 0.409 5.188 4.660 0.198 0.000 0.339 109 W C 0.111 176.613 176.519 -0.028 0.000 1.058 109 W CA -0.381 56.834 57.345 -0.216 0.000 1.223 109 W CB 1.337 30.480 29.460 -0.528 0.000 1.389 109 W HN 0.210 nan 8.180 nan 0.000 0.541 110 S N 1.270 117.095 115.700 0.210 0.000 2.570 110 S HA 0.590 5.184 4.470 0.207 0.000 0.270 110 S C -0.998 173.673 174.600 0.118 0.000 1.149 110 S CA -1.314 56.978 58.200 0.154 0.000 0.837 110 S CB 1.761 65.009 63.200 0.081 0.000 1.124 110 S HN 0.564 nan 8.310 nan 0.000 0.465 111 R N 0.936 121.489 120.500 0.088 0.000 2.590 111 R HA 0.563 5.028 4.340 0.207 0.000 0.274 111 R C -0.201 176.100 176.300 0.001 0.000 1.061 111 R CA -0.200 55.926 56.100 0.044 0.000 1.081 111 R CB -0.002 30.323 30.300 0.041 0.000 0.984 111 R HN 0.769 nan 8.270 nan 0.000 0.448 112 I N -0.720 119.824 120.570 -0.042 0.000 3.042 112 I HA 0.390 4.684 4.170 0.207 0.000 0.310 112 I C -0.841 175.221 176.117 -0.092 0.000 1.117 112 I CA -1.317 59.941 61.300 -0.070 0.000 1.003 112 I CB 1.946 39.884 38.000 -0.104 0.000 1.228 112 I HN 0.582 nan 8.210 nan 0.000 0.443 113 Q N 2.666 122.418 119.800 -0.080 0.000 2.340 113 Q HA 0.176 4.640 4.340 0.207 0.000 0.249 113 Q C -0.218 175.712 176.000 -0.116 0.000 0.957 113 Q CA -0.536 55.218 55.803 -0.083 0.000 0.882 113 Q CB 1.071 29.779 28.738 -0.049 0.000 1.235 113 Q HN 0.644 nan 8.270 nan 0.000 0.439 114 K N 5.066 125.388 120.400 -0.129 0.000 2.440 114 K HA 0.012 4.456 4.320 0.207 0.000 0.275 114 K C -2.050 174.511 176.600 -0.065 0.000 1.082 114 K CA -0.824 55.382 56.287 -0.135 0.000 1.135 114 K CB 0.289 32.727 32.500 -0.103 0.000 0.864 114 K HN 0.442 nan 8.250 nan 0.000 0.479 115 P HA 0.133 nan 4.420 nan 0.000 0.274 115 P C -0.759 176.698 177.300 0.261 0.000 1.246 115 P CA -0.239 62.907 63.100 0.077 0.000 0.795 115 P CB 0.745 32.479 31.700 0.057 0.000 1.006 116 R N 0.000 120.674 120.500 0.290 0.000 2.786 116 R HA 0.000 4.464 4.340 0.207 0.000 0.208 116 R CA 0.000 56.249 56.100 0.248 0.000 0.921 116 R CB 0.000 30.523 30.300 0.372 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535