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 1aoi_1_C DATA FIRST_RESID 4 DATA SEQUENCE GKQGGKTRAK AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA DATA SEQUENCE VLEYLTAEIL ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA DATA SEQUENCE QGGVLPNIQS VLLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.902 174.900 0.004 0.000 0.946 4 G CA 0.000 45.102 45.100 0.003 0.000 0.502 5 K N 1.485 121.887 120.400 0.003 0.000 2.551 5 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 5 K C 2.040 178.642 176.600 0.004 0.000 1.033 5 K CA -0.122 56.168 56.287 0.004 0.000 1.187 5 K CB 0.547 33.049 32.500 0.003 0.000 0.900 5 K HN 0.634 nan 8.250 nan 0.000 0.499 6 Q N -0.146 119.656 119.800 0.003 0.000 2.436 6 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 6 Q C 1.262 177.264 176.000 0.004 0.000 0.965 6 Q CA 1.483 57.288 55.803 0.003 0.000 0.910 6 Q CB -0.276 28.464 28.738 0.003 0.000 0.980 6 Q HN 0.227 nan 8.270 nan 0.000 0.491 7 G N 0.913 109.716 108.800 0.004 0.000 2.511 7 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.217 7 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.217 7 G C 1.006 175.909 174.900 0.005 0.000 1.133 7 G CA 0.305 45.407 45.100 0.005 0.000 0.792 7 G HN 0.489 nan 8.290 nan 0.000 0.539 8 G N 0.297 109.099 108.800 0.005 0.000 3.401 8 G HA2 0.504 4.464 3.960 -0.000 0.000 0.251 8 G HA3 0.504 4.464 3.960 -0.000 0.000 0.251 8 G C 0.208 175.111 174.900 0.004 0.000 0.960 8 G CA -0.253 44.850 45.100 0.005 0.000 1.900 8 G HN 0.366 nan 8.290 nan 0.000 0.645 9 K N -0.682 119.721 120.400 0.004 0.000 2.007 9 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 9 K C 0.551 177.153 176.600 0.004 0.000 0.799 9 K CA -0.719 55.570 56.287 0.004 0.000 0.656 9 K CB 0.324 32.826 32.500 0.003 0.000 1.646 9 K HN 0.196 nan 8.250 nan 0.000 0.479 10 T N 0.567 115.123 114.554 0.003 0.000 2.709 10 T HA 0.103 4.453 4.350 -0.000 0.000 0.345 10 T C 0.097 174.799 174.700 0.003 0.000 1.086 10 T CA -0.008 62.094 62.100 0.003 0.000 1.084 10 T CB 0.111 68.981 68.868 0.003 0.000 1.000 10 T HN 0.593 nan 8.240 nan 0.000 0.549 11 R N -0.131 120.371 120.500 0.003 0.000 3.229 11 R HA 0.014 4.354 4.340 -0.000 0.000 0.558 11 R C 1.062 177.364 176.300 0.004 0.000 0.879 11 R CA 0.380 56.482 56.100 0.003 0.000 1.671 11 R CB -1.585 28.717 30.300 0.003 0.000 2.047 11 R HN 2.066 nan 8.270 nan 0.000 0.564 12 A N 0.014 122.836 122.820 0.004 0.000 2.574 12 A HA -0.298 4.022 4.320 -0.000 0.000 0.314 12 A C -0.479 177.108 177.584 0.005 0.000 1.995 12 A CA 1.711 53.750 52.037 0.004 0.000 1.012 12 A CB -1.158 17.844 19.000 0.004 0.000 1.432 12 A HN 1.072 nan 8.150 nan 0.000 0.667 13 K N -1.990 118.413 120.400 0.005 0.000 6.984 13 K HA 0.140 4.460 4.320 -0.000 0.000 0.664 13 K C 0.286 176.890 176.600 0.006 0.000 2.558 13 K CA 1.422 57.712 56.287 0.006 0.000 1.934 13 K CB -1.821 30.682 32.500 0.005 0.000 2.338 13 K HN 2.528 nan 8.250 nan 0.000 0.216 14 A N 2.453 125.278 122.820 0.007 0.000 2.630 14 A HA 0.120 4.440 4.320 -0.000 0.000 0.248 14 A C 0.417 178.006 177.584 0.009 0.000 1.149 14 A CA 1.650 53.692 52.037 0.009 0.000 0.859 14 A CB 0.140 19.146 19.000 0.010 0.000 1.073 14 A HN 0.623 nan 8.150 nan 0.000 0.525 15 K N -0.584 119.822 120.400 0.010 0.000 2.582 15 K HA 0.344 4.664 4.320 -0.000 0.000 0.259 15 K C -0.357 176.251 176.600 0.013 0.000 0.973 15 K CA 0.195 56.489 56.287 0.011 0.000 0.880 15 K CB 1.064 33.569 32.500 0.009 0.000 1.310 15 K HN 1.011 nan 8.250 nan 0.000 0.443 16 T N 0.769 115.332 114.554 0.015 0.000 2.856 16 T HA 0.163 4.513 4.350 -0.000 0.000 0.306 16 T C 1.122 175.834 174.700 0.019 0.000 1.062 16 T CA -0.379 61.732 62.100 0.019 0.000 1.083 16 T CB 1.002 69.883 68.868 0.020 0.000 0.984 16 T HN 0.667 nan 8.240 nan 0.000 0.542 17 R N 0.864 121.378 120.500 0.023 0.000 2.148 17 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 17 R C 2.754 179.068 176.300 0.023 0.000 1.088 17 R CA 1.074 57.186 56.100 0.020 0.000 0.985 17 R CB -0.354 29.958 30.300 0.020 0.000 0.880 17 R HN 0.670 nan 8.270 nan 0.000 0.451 18 S N 0.485 116.205 115.700 0.033 0.000 2.368 18 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 18 S C 1.945 176.564 174.600 0.031 0.000 1.029 18 S CA 1.406 59.631 58.200 0.043 0.000 0.988 18 S CB -0.173 63.062 63.200 0.057 0.000 0.838 18 S HN 0.327 nan 8.310 nan 0.000 0.462 19 S N 1.821 117.535 115.700 0.025 0.000 2.353 19 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 19 S C 1.993 176.600 174.600 0.012 0.000 1.035 19 S CA 1.258 59.469 58.200 0.018 0.000 1.025 19 S CB -0.227 62.982 63.200 0.016 0.000 0.902 19 S HN 0.470 nan 8.310 nan 0.000 0.440 20 R N 0.819 121.325 120.500 0.010 0.000 2.083 20 R HA -0.005 4.335 4.340 -0.000 0.000 0.237 20 R C 2.679 178.978 176.300 -0.001 0.000 1.137 20 R CA 1.425 57.527 56.100 0.004 0.000 0.951 20 R CB -0.699 29.603 30.300 0.003 0.000 0.851 20 R HN 0.516 nan 8.270 nan 0.000 0.434 21 A N 0.147 122.967 122.820 0.001 0.000 2.067 21 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 21 A C 1.533 179.110 177.584 -0.012 0.000 1.158 21 A CA 1.232 53.264 52.037 -0.008 0.000 0.661 21 A CB -0.373 18.624 19.000 -0.004 0.000 0.801 21 A HN 0.528 nan 8.150 nan 0.000 0.452 22 G N -1.677 107.123 108.800 -0.000 0.000 2.164 22 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.212 22 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.212 22 G C -0.172 174.733 174.900 0.008 0.000 1.031 22 G CA 0.199 45.299 45.100 -0.000 0.000 0.730 22 G HN 0.489 nan 8.290 nan 0.000 0.501 23 L N -0.868 120.370 121.223 0.025 0.000 2.319 23 L HA 0.558 4.898 4.340 -0.000 0.000 0.267 23 L C 1.255 178.178 176.870 0.089 0.000 1.011 23 L CA -1.339 53.532 54.840 0.052 0.000 0.818 23 L CB 1.415 43.512 42.059 0.062 0.000 1.316 23 L HN -0.063 nan 8.230 nan 0.000 0.432 24 Q N 0.453 120.336 119.800 0.138 0.000 2.165 24 Q HA 0.175 4.515 4.340 -0.000 0.000 0.197 24 Q C 0.151 176.302 176.000 0.251 0.000 0.952 24 Q CA 0.775 56.685 55.803 0.178 0.000 0.848 24 Q CB 0.094 28.957 28.738 0.209 0.000 0.931 24 Q HN 0.340 nan 8.270 nan 0.000 0.470 25 F N 3.144 123.102 119.950 0.014 0.000 2.545 25 F HA 0.076 4.603 4.527 0.000 0.000 0.348 25 F C -1.551 174.261 175.800 0.021 0.000 1.163 25 F CA -2.193 55.818 58.000 0.018 0.000 1.331 25 F CB -0.097 38.917 39.000 0.022 0.000 1.138 25 F HN -0.042 nan 8.300 nan 0.000 0.602 26 P HA 0.062 nan 4.420 nan 0.000 0.268 26 P C 0.567 177.916 177.300 0.081 0.000 1.485 26 P CA 0.216 63.336 63.100 0.033 0.000 1.102 26 P CB 0.591 32.270 31.700 -0.036 0.000 1.501 27 V N 3.978 123.945 119.914 0.088 0.000 2.407 27 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 27 V C 2.735 178.890 176.094 0.100 0.000 1.055 27 V CA 2.641 64.994 62.300 0.089 0.000 1.049 27 V CB -1.411 30.448 31.823 0.059 0.000 0.662 27 V HN 0.527 nan 8.190 nan 0.000 0.455 28 G N 0.354 109.203 108.800 0.082 0.000 2.480 28 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.216 28 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.216 28 G C 1.642 176.601 174.900 0.099 0.000 1.200 28 G CA 1.211 46.367 45.100 0.093 0.000 0.782 28 G HN 0.483 nan 8.290 nan 0.000 0.554 29 R N -0.095 120.444 120.500 0.064 0.000 2.091 29 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 29 R C 2.558 178.904 176.300 0.076 0.000 1.136 29 R CA 1.693 57.822 56.100 0.050 0.000 0.959 29 R CB -0.697 29.611 30.300 0.014 0.000 0.856 29 R HN 0.219 nan 8.270 nan 0.000 0.437 30 V N 0.560 120.536 119.914 0.102 0.000 2.261 30 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 30 V C 2.301 178.498 176.094 0.172 0.000 1.047 30 V CA 2.284 64.661 62.300 0.129 0.000 1.015 30 V CB -0.840 31.070 31.823 0.144 0.000 0.642 30 V HN 0.523 nan 8.190 nan 0.000 0.446 31 H N 0.582 119.689 119.070 0.063 0.000 2.353 31 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 31 H C 2.424 177.788 175.328 0.059 0.000 1.103 31 H CA 2.418 58.502 56.048 0.060 0.000 1.293 31 H CB -0.226 29.566 29.762 0.049 0.000 1.372 31 H HN 0.273 nan 8.280 nan 0.000 0.501 32 R N -0.166 120.359 120.500 0.041 0.000 2.073 32 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 32 R C 2.467 178.765 176.300 -0.003 0.000 1.134 32 R CA 1.557 57.633 56.100 -0.041 0.000 0.952 32 R CB -0.253 30.046 30.300 -0.002 0.000 0.850 32 R HN 0.368 nan 8.270 nan 0.000 0.433 33 L N 0.690 121.944 121.223 0.052 0.000 2.131 33 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 33 L C 2.386 179.339 176.870 0.139 0.000 1.092 33 L CA 0.862 55.750 54.840 0.080 0.000 0.759 33 L CB -0.318 41.798 42.059 0.096 0.000 0.903 33 L HN 0.288 nan 8.230 nan 0.000 0.435 34 L N -0.613 120.707 121.223 0.160 0.000 2.046 34 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 34 L C 2.868 179.853 176.870 0.191 0.000 1.077 34 L CA 1.287 56.280 54.840 0.255 0.000 0.747 34 L CB -0.391 41.795 42.059 0.211 0.000 0.896 34 L HN 0.238 nan 8.230 nan 0.000 0.432 35 R N 0.378 120.901 120.500 0.039 0.000 2.061 35 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 35 R C 2.047 178.324 176.300 -0.037 0.000 1.140 35 R CA 1.239 57.326 56.100 -0.021 0.000 0.940 35 R CB -0.295 29.947 30.300 -0.096 0.000 0.839 35 R HN 0.237 nan 8.270 nan 0.000 0.429 36 K N 0.169 120.547 120.400 -0.037 0.000 2.574 36 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 36 K C 1.485 178.020 176.600 -0.108 0.000 1.035 36 K CA 0.777 57.029 56.287 -0.058 0.000 0.982 36 K CB 0.170 32.648 32.500 -0.036 0.000 0.795 36 K HN 0.327 nan 8.250 nan 0.000 0.491 37 G N 0.449 109.141 108.800 -0.179 0.000 3.126 37 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.224 37 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.224 37 G C -0.461 173.965 174.900 -0.789 0.000 1.142 37 G CA -0.477 44.347 45.100 -0.459 0.000 0.759 37 G HN 0.362 nan 8.290 nan 0.000 0.550 38 N N -0.587 117.836 118.700 -0.460 0.000 2.608 38 N HA -0.213 4.527 4.740 -0.000 0.000 0.273 38 N C -0.128 175.153 175.510 -0.381 0.000 1.133 38 N CA 0.163 53.023 53.050 -0.316 0.000 0.726 38 N CB -0.515 37.844 38.487 -0.213 0.000 0.890 38 N HN 0.394 nan 8.380 nan 0.000 0.548 39 Y N -0.328 119.975 120.300 0.005 0.000 2.559 39 Y HA 0.508 5.058 4.550 0.000 0.000 0.279 39 Y C 1.252 177.155 175.900 0.006 0.000 1.117 39 Y CA 0.801 58.905 58.100 0.007 0.000 1.263 39 Y CB 0.585 39.053 38.460 0.012 0.000 1.230 39 Y HN 0.505 nan 8.280 nan 0.000 0.528 40 A N -0.808 122.105 122.820 0.154 0.000 2.602 40 A HA 0.515 4.835 4.320 -0.000 0.000 0.290 40 A C 0.394 178.011 177.584 0.055 0.000 1.114 40 A CA -0.563 51.527 52.037 0.089 0.000 0.683 40 A CB 0.826 19.879 19.000 0.089 0.000 1.281 40 A HN -0.064 nan 8.150 nan 0.000 0.416 41 E N 0.391 120.613 120.200 0.037 0.000 2.017 41 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 41 E C 0.340 176.958 176.600 0.030 0.000 0.997 41 E CA 1.291 57.705 56.400 0.024 0.000 0.804 41 E CB -0.089 29.622 29.700 0.018 0.000 0.757 41 E HN 0.569 nan 8.360 nan 0.000 0.448 42 R N -0.419 120.105 120.500 0.040 0.000 2.787 42 R HA 0.590 4.930 4.340 -0.000 0.000 0.271 42 R C -0.792 175.553 176.300 0.074 0.000 0.993 42 R CA -0.626 55.504 56.100 0.050 0.000 0.993 42 R CB 2.184 32.510 30.300 0.044 0.000 1.155 42 R HN -0.174 nan 8.270 nan 0.000 0.486 43 V N 1.275 121.252 119.914 0.106 0.000 2.482 43 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 43 V C 0.302 176.513 176.094 0.196 0.000 1.026 43 V CA -0.793 61.604 62.300 0.161 0.000 0.856 43 V CB 1.828 33.786 31.823 0.226 0.000 1.001 43 V HN 0.970 nan 8.190 nan 0.000 0.424 44 G N 2.640 111.504 108.800 0.106 0.000 2.634 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.255 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.255 44 G C 1.103 175.986 174.900 -0.027 0.000 1.205 44 G CA 0.228 45.360 45.100 0.053 0.000 0.884 44 G HN 1.012 nan 8.290 nan 0.000 0.549 45 A N 0.164 122.937 122.820 -0.077 0.000 1.933 45 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 45 A C 2.548 180.037 177.584 -0.158 0.000 1.175 45 A CA 2.237 54.157 52.037 -0.194 0.000 0.628 45 A CB -0.867 18.073 19.000 -0.101 0.000 0.814 45 A HN 1.050 nan 8.150 nan 0.000 0.444 46 G N -0.779 107.986 108.800 -0.059 0.000 2.471 46 G HA2 0.102 4.062 3.960 -0.000 0.000 0.219 46 G HA3 0.102 4.062 3.960 -0.000 0.000 0.219 46 G C 1.631 176.546 174.900 0.025 0.000 1.125 46 G CA 1.245 46.342 45.100 -0.004 0.000 0.775 46 G HN 0.741 nan 8.290 nan 0.000 0.548 47 A N 2.161 124.979 122.820 -0.004 0.000 1.859 47 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 47 A C 1.073 178.694 177.584 0.063 0.000 1.198 47 A CA 2.175 54.230 52.037 0.029 0.000 0.629 47 A CB -1.322 17.704 19.000 0.043 0.000 0.830 47 A HN 0.415 nan 8.150 nan 0.000 0.446 48 P HA -0.100 nan 4.420 nan 0.000 0.216 48 P C 1.644 178.989 177.300 0.074 0.000 1.153 48 P CA 1.702 64.844 63.100 0.070 0.000 0.848 48 P CB -0.332 31.398 31.700 0.050 0.000 0.787 49 V N -0.618 119.317 119.914 0.036 0.000 2.282 49 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 49 V C 2.660 178.791 176.094 0.061 0.000 1.057 49 V CA 2.036 64.359 62.300 0.038 0.000 1.032 49 V CB -1.625 30.204 31.823 0.011 0.000 0.645 49 V HN -0.026 nan 8.190 nan 0.000 0.447 50 Y N -0.112 120.182 120.300 -0.011 0.000 2.114 50 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 50 Y C 2.288 178.188 175.900 -0.000 0.000 1.143 50 Y CA 1.826 59.919 58.100 -0.012 0.000 1.135 50 Y CB -0.448 38.001 38.460 -0.018 0.000 0.980 50 Y HN 0.173 nan 8.280 nan 0.000 0.499 51 L N 0.371 121.766 121.223 0.286 0.000 2.042 51 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 51 L C 2.397 179.350 176.870 0.137 0.000 1.076 51 L CA 2.233 57.188 54.840 0.191 0.000 0.749 51 L CB -1.429 40.704 42.059 0.123 0.000 0.893 51 L HN 0.264 nan 8.230 nan 0.000 0.432 52 A N -0.735 122.162 122.820 0.129 0.000 1.902 52 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 52 A C 2.455 180.051 177.584 0.020 0.000 1.181 52 A CA 1.922 54.044 52.037 0.141 0.000 0.623 52 A CB -1.140 17.956 19.000 0.160 0.000 0.818 52 A HN 0.577 nan 8.150 nan 0.000 0.443 53 A N -0.594 122.209 122.820 -0.029 0.000 1.902 53 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 53 A C 2.245 179.776 177.584 -0.089 0.000 1.181 53 A CA 1.842 53.814 52.037 -0.110 0.000 0.623 53 A CB -0.926 17.945 19.000 -0.213 0.000 0.818 53 A HN 0.392 nan 8.150 nan 0.000 0.443 54 V N -0.032 119.866 119.914 -0.027 0.000 2.307 54 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 54 V C 2.580 178.684 176.094 0.017 0.000 1.045 54 V CA 1.990 64.331 62.300 0.068 0.000 1.024 54 V CB -0.843 31.071 31.823 0.151 0.000 0.651 54 V HN 0.552 nan 8.190 nan 0.000 0.449 55 L N -0.048 121.150 121.223 -0.043 0.000 2.017 55 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 55 L C 2.602 179.176 176.870 -0.494 0.000 1.073 55 L CA 2.219 56.988 54.840 -0.118 0.000 0.745 55 L CB -0.658 41.445 42.059 0.073 0.000 0.894 55 L HN 0.419 nan 8.230 nan 0.000 0.432 56 E N -0.414 119.263 120.200 -0.872 0.000 2.058 56 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 56 E C 2.261 178.569 176.600 -0.486 0.000 0.997 56 E CA 1.685 57.367 56.400 -1.197 0.000 0.801 56 E CB -0.301 28.911 29.700 -0.813 0.000 0.746 56 E HN 0.452 nan 8.360 nan 0.000 0.450 57 Y N 1.320 121.420 120.300 -0.333 0.000 2.114 57 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 57 Y C 1.901 177.711 175.900 -0.151 0.000 1.165 57 Y CA 1.963 59.946 58.100 -0.194 0.000 1.148 57 Y CB -0.531 37.841 38.460 -0.146 0.000 0.972 57 Y HN 0.061 nan 8.280 nan 0.000 0.504 58 L N -0.151 120.767 121.223 -0.507 0.000 2.046 58 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 58 L C 2.784 179.451 176.870 -0.338 0.000 1.077 58 L CA 2.077 56.616 54.840 -0.503 0.000 0.747 58 L CB -1.225 40.702 42.059 -0.221 0.000 0.896 58 L HN 0.446 nan 8.230 nan 0.000 0.432 59 T N -1.748 112.657 114.554 -0.248 0.000 2.788 59 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 59 T C 1.927 176.548 174.700 -0.133 0.000 1.044 59 T CA 1.113 63.136 62.100 -0.127 0.000 1.139 59 T CB -0.228 68.644 68.868 0.007 0.000 0.867 59 T HN 0.314 nan 8.240 nan 0.000 0.454 60 A N 1.387 124.094 122.820 -0.187 0.000 1.902 60 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 60 A C 2.289 179.785 177.584 -0.147 0.000 1.181 60 A CA 2.095 54.055 52.037 -0.129 0.000 0.623 60 A CB -0.957 17.981 19.000 -0.103 0.000 0.818 60 A HN 0.608 nan 8.150 nan 0.000 0.443 61 E N 0.414 120.455 120.200 -0.265 0.000 2.031 61 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 61 E C 1.789 178.309 176.600 -0.134 0.000 0.994 61 E CA 1.543 57.804 56.400 -0.232 0.000 0.800 61 E CB -0.348 29.114 29.700 -0.397 0.000 0.752 61 E HN 0.602 nan 8.360 nan 0.000 0.447 62 I N 0.225 120.720 120.570 -0.126 0.000 2.226 62 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 62 I C 2.295 178.390 176.117 -0.036 0.000 1.100 62 I CA 0.905 62.165 61.300 -0.066 0.000 1.374 62 I CB -0.347 37.623 38.000 -0.050 0.000 1.057 62 I HN 0.187 nan 8.210 nan 0.000 0.413 63 L N 0.333 121.535 121.223 -0.035 0.000 2.056 63 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 63 L C 2.595 179.456 176.870 -0.014 0.000 1.078 63 L CA 1.250 56.084 54.840 -0.010 0.000 0.749 63 L CB -0.534 41.525 42.059 -0.000 0.000 0.901 63 L HN 0.211 nan 8.230 nan 0.000 0.433 64 E N 0.886 121.070 120.200 -0.028 0.000 2.031 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 64 E C 2.216 178.802 176.600 -0.023 0.000 0.994 64 E CA 1.439 57.825 56.400 -0.023 0.000 0.800 64 E CB -0.266 29.418 29.700 -0.026 0.000 0.752 64 E HN 0.325 nan 8.360 nan 0.000 0.447 65 L N -0.013 121.194 121.223 -0.027 0.000 2.012 65 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 65 L C 2.588 179.449 176.870 -0.015 0.000 1.073 65 L CA 1.291 56.118 54.840 -0.021 0.000 0.748 65 L CB -0.647 41.399 42.059 -0.023 0.000 0.891 65 L HN 0.276 nan 8.230 nan 0.000 0.431 66 A N 0.192 123.010 122.820 -0.002 0.000 1.902 66 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 66 A C 2.398 179.978 177.584 -0.006 0.000 1.181 66 A CA 1.637 53.688 52.037 0.022 0.000 0.623 66 A CB -1.264 17.767 19.000 0.051 0.000 0.818 66 A HN 0.454 nan 8.150 nan 0.000 0.443 67 G N 0.123 108.917 108.800 -0.011 0.000 2.442 67 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 67 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 67 G C 1.380 176.240 174.900 -0.068 0.000 1.141 67 G CA 1.166 46.249 45.100 -0.028 0.000 0.763 67 G HN 0.542 nan 8.290 nan 0.000 0.554 68 N N 1.385 120.050 118.700 -0.058 0.000 2.084 68 N HA -0.069 4.671 4.740 -0.000 0.000 0.190 68 N C 2.524 177.969 175.510 -0.109 0.000 1.030 68 N CA 1.336 54.347 53.050 -0.066 0.000 0.849 68 N CB -0.720 37.741 38.487 -0.043 0.000 1.012 68 N HN 0.300 nan 8.380 nan 0.000 0.423 69 A N 1.083 123.830 122.820 -0.123 0.000 1.940 69 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 69 A C 2.369 179.700 177.584 -0.422 0.000 1.176 69 A CA 2.044 53.971 52.037 -0.183 0.000 0.631 69 A CB -0.856 18.084 19.000 -0.099 0.000 0.814 69 A HN 0.338 nan 8.150 nan 0.000 0.446 70 A N -0.317 122.191 122.820 -0.519 0.000 1.865 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 70 A C 2.268 179.683 177.584 -0.282 0.000 1.191 70 A CA 1.553 53.221 52.037 -0.615 0.000 0.623 70 A CB -0.547 18.298 19.000 -0.258 0.000 0.826 70 A HN 0.453 nan 8.150 nan 0.000 0.444 71 R N -0.114 120.288 120.500 -0.163 0.000 2.096 71 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 71 R C 1.720 177.968 176.300 -0.087 0.000 1.139 71 R CA 1.793 57.837 56.100 -0.093 0.000 0.952 71 R CB -0.928 29.334 30.300 -0.065 0.000 0.854 71 R HN 0.563 nan 8.270 nan 0.000 0.436 72 D N 0.536 120.876 120.400 -0.100 0.000 2.133 72 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 72 D C 1.005 177.270 176.300 -0.059 0.000 0.997 72 D CA 1.119 55.076 54.000 -0.071 0.000 0.840 72 D CB -0.356 40.403 40.800 -0.069 0.000 0.947 72 D HN 0.279 nan 8.370 nan 0.000 0.452 73 N N 0.529 119.179 118.700 -0.084 0.000 2.295 73 N HA 0.036 4.776 4.740 -0.000 0.000 0.221 73 N C -0.177 175.324 175.510 -0.014 0.000 1.129 73 N CA 0.009 53.040 53.050 -0.031 0.000 0.836 73 N CB 0.680 39.173 38.487 0.010 0.000 1.040 73 N HN 0.191 nan 8.380 nan 0.000 0.494 74 K N 0.134 120.515 120.400 -0.032 0.000 3.069 74 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 74 K C -0.378 176.222 176.600 0.000 0.000 1.082 74 K CA 0.942 57.220 56.287 -0.015 0.000 0.782 74 K CB -0.704 31.794 32.500 -0.004 0.000 1.230 74 K HN 0.215 nan 8.250 nan 0.000 0.488 75 K N -0.759 119.639 120.400 -0.004 0.000 2.185 75 K HA 0.341 4.661 4.320 -0.000 0.000 0.240 75 K C 0.898 177.512 176.600 0.023 0.000 0.983 75 K CA -0.584 55.728 56.287 0.042 0.000 0.873 75 K CB 1.653 34.241 32.500 0.146 0.000 1.118 75 K HN -0.104 nan 8.250 nan 0.000 0.441 76 T N 0.074 114.656 114.554 0.046 0.000 2.955 76 T HA 0.084 4.434 4.350 -0.000 0.000 0.251 76 T C 0.288 175.020 174.700 0.054 0.000 1.002 76 T CA 0.207 62.326 62.100 0.033 0.000 0.970 76 T CB 0.380 69.261 68.868 0.023 0.000 1.091 76 T HN 0.283 nan 8.240 nan 0.000 0.495 77 R N 1.813 122.361 120.500 0.080 0.000 2.229 77 R HA 0.477 4.817 4.340 -0.000 0.000 0.332 77 R C -0.743 175.646 176.300 0.147 0.000 0.989 77 R CA -0.422 55.726 56.100 0.080 0.000 0.842 77 R CB 0.360 30.689 30.300 0.047 0.000 1.119 77 R HN 0.270 nan 8.270 nan 0.000 0.456 78 I N 6.671 127.337 120.570 0.161 0.000 2.710 78 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 78 I C 0.730 176.873 176.117 0.043 0.000 1.181 78 I CA 0.448 61.911 61.300 0.272 0.000 1.430 78 I CB 0.389 38.485 38.000 0.160 0.000 1.367 78 I HN 0.553 nan 8.210 nan 0.000 0.577 79 I N 3.539 123.977 120.570 -0.219 0.000 3.108 79 I HA 0.483 4.653 4.170 -0.000 0.000 0.312 79 I C -2.332 173.645 176.117 -0.234 0.000 1.095 79 I CA -2.389 58.750 61.300 -0.269 0.000 1.000 79 I CB 1.348 39.135 38.000 -0.355 0.000 1.229 79 I HN 0.210 nan 8.210 nan 0.000 0.454 80 P HA -0.208 nan 4.420 nan 0.000 0.216 80 P C 1.526 178.780 177.300 -0.076 0.000 1.154 80 P CA 1.800 64.852 63.100 -0.079 0.000 0.865 80 P CB -0.054 31.611 31.700 -0.059 0.000 0.789 81 R N -0.604 119.816 120.500 -0.132 0.000 2.105 81 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 81 R C 2.055 178.387 176.300 0.053 0.000 1.135 81 R CA 1.809 57.875 56.100 -0.056 0.000 0.967 81 R CB -1.140 29.124 30.300 -0.059 0.000 0.861 81 R HN 0.356 nan 8.270 nan 0.000 0.442 82 H N -0.296 118.773 119.070 -0.001 0.000 2.389 82 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 82 H C 2.038 177.364 175.328 -0.004 0.000 1.081 82 H CA 1.282 57.328 56.048 -0.003 0.000 1.345 82 H CB 0.014 29.775 29.762 -0.002 0.000 1.393 82 H HN 0.167 nan 8.280 nan 0.000 0.520 83 L N 0.468 121.751 121.223 0.101 0.000 2.027 83 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 83 L C 2.753 179.644 176.870 0.035 0.000 1.074 83 L CA 0.907 55.777 54.840 0.050 0.000 0.745 83 L CB -0.370 41.703 42.059 0.025 0.000 0.898 83 L HN 0.316 nan 8.230 nan 0.000 0.433 84 Q N 0.275 120.093 119.800 0.029 0.000 2.002 84 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 84 Q C 2.398 178.413 176.000 0.026 0.000 0.988 84 Q CA 1.828 57.644 55.803 0.021 0.000 0.843 84 Q CB -0.463 28.284 28.738 0.016 0.000 0.908 84 Q HN 0.500 nan 8.270 nan 0.000 0.420 85 L N -0.014 121.233 121.223 0.041 0.000 1.990 85 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 85 L C 2.563 179.447 176.870 0.024 0.000 1.072 85 L CA 1.482 56.343 54.840 0.037 0.000 0.755 85 L CB -0.847 41.245 42.059 0.054 0.000 0.889 85 L HN 0.176 nan 8.230 nan 0.000 0.432 86 A N -0.352 122.484 122.820 0.027 0.000 1.892 86 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 86 A C 2.343 179.929 177.584 0.004 0.000 1.188 86 A CA 2.277 54.321 52.037 0.012 0.000 0.631 86 A CB -0.982 18.026 19.000 0.013 0.000 0.822 86 A HN 0.210 nan 8.150 nan 0.000 0.447 87 V N 0.090 120.008 119.914 0.006 0.000 2.244 87 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 87 V C 2.668 178.763 176.094 0.003 0.000 1.042 87 V CA 2.064 64.365 62.300 0.001 0.000 1.006 87 V CB -0.794 31.030 31.823 0.002 0.000 0.641 87 V HN 0.462 nan 8.190 nan 0.000 0.446 88 R N 0.782 121.286 120.500 0.006 0.000 2.159 88 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 88 R C 1.745 178.048 176.300 0.005 0.000 1.131 88 R CA 0.891 56.995 56.100 0.006 0.000 0.982 88 R CB -1.204 29.101 30.300 0.008 0.000 0.868 88 R HN 0.535 nan 8.270 nan 0.000 0.453 89 N N 0.799 119.502 118.700 0.005 0.000 2.422 89 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 89 N C -0.463 175.048 175.510 0.001 0.000 1.080 89 N CA 0.323 53.375 53.050 0.003 0.000 0.893 89 N CB 0.166 38.655 38.487 0.003 0.000 0.973 89 N HN 0.198 nan 8.380 nan 0.000 0.456 90 D N 0.234 120.634 120.400 0.000 0.000 2.303 90 D HA 0.140 4.780 4.640 -0.000 0.000 0.236 90 D C 0.822 177.123 176.300 0.001 0.000 1.068 90 D CA -0.295 53.705 54.000 -0.001 0.000 0.830 90 D CB 1.462 42.259 40.800 -0.005 0.000 1.109 90 D HN -0.095 nan 8.370 nan 0.000 0.496 91 E N 2.013 122.215 120.200 0.003 0.000 2.070 91 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 91 E C 1.057 177.660 176.600 0.006 0.000 1.004 91 E CA 1.325 57.728 56.400 0.005 0.000 0.805 91 E CB 0.290 29.994 29.700 0.006 0.000 0.744 91 E HN 0.621 nan 8.360 nan 0.000 0.451 92 E N 0.174 120.378 120.200 0.007 0.000 2.072 92 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 92 E C 2.201 178.804 176.600 0.005 0.000 0.982 92 E CA 0.547 56.952 56.400 0.009 0.000 0.803 92 E CB 0.046 29.756 29.700 0.017 0.000 0.755 92 E HN 0.203 nan 8.360 nan 0.000 0.453 93 L N 1.084 122.306 121.223 -0.003 0.000 2.083 93 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 93 L C 2.344 179.212 176.870 -0.003 0.000 1.083 93 L CA 0.893 55.727 54.840 -0.009 0.000 0.752 93 L CB -0.321 41.727 42.059 -0.017 0.000 0.899 93 L HN 0.179 nan 8.230 nan 0.000 0.433 94 N N 0.451 119.151 118.700 0.000 0.000 2.120 94 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 94 N C 1.764 177.276 175.510 0.004 0.000 1.024 94 N CA 1.479 54.531 53.050 0.002 0.000 0.852 94 N CB 0.024 38.513 38.487 0.003 0.000 1.003 94 N HN 0.152 nan 8.380 nan 0.000 0.424 95 K N -0.294 120.109 120.400 0.005 0.000 1.984 95 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 95 K C 1.885 178.489 176.600 0.007 0.000 1.046 95 K CA 1.132 57.423 56.287 0.006 0.000 0.934 95 K CB -0.440 32.065 32.500 0.008 0.000 0.717 95 K HN 0.171 nan 8.250 nan 0.000 0.438 96 L N 1.200 122.427 121.223 0.007 0.000 2.129 96 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 96 L C 1.086 177.960 176.870 0.006 0.000 1.087 96 L CA 1.765 56.609 54.840 0.007 0.000 0.757 96 L CB -0.107 41.955 42.059 0.006 0.000 0.896 96 L HN 0.231 nan 8.230 nan 0.000 0.434 97 L N -1.004 120.222 121.223 0.004 0.000 3.141 97 L HA 0.325 4.665 4.340 -0.000 0.000 0.267 97 L C 1.713 178.587 176.870 0.006 0.000 1.281 97 L CA 0.229 55.072 54.840 0.005 0.000 1.037 97 L CB -0.166 41.895 42.059 0.003 0.000 1.407 97 L HN 0.189 nan 8.230 nan 0.000 0.566 98 G N -0.170 108.634 108.800 0.006 0.000 2.679 98 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 98 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 98 G C 1.338 176.242 174.900 0.006 0.000 1.137 98 G CA 0.098 45.201 45.100 0.006 0.000 0.787 98 G HN 0.177 nan 8.290 nan 0.000 0.534 99 R N -0.122 120.382 120.500 0.007 0.000 2.629 99 R HA 0.281 4.621 4.340 -0.000 0.000 0.408 99 R C -0.848 175.456 176.300 0.008 0.000 1.057 99 R CA -0.015 56.089 56.100 0.007 0.000 1.119 99 R CB 1.107 31.412 30.300 0.008 0.000 1.403 99 R HN 0.167 nan 8.270 nan 0.000 0.576 100 V N 1.210 121.128 119.914 0.007 0.000 2.495 100 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 100 V C 0.166 176.263 176.094 0.006 0.000 1.031 100 V CA -0.665 61.640 62.300 0.007 0.000 0.871 100 V CB 2.110 33.938 31.823 0.008 0.000 0.988 100 V HN 0.174 nan 8.190 nan 0.000 0.432 101 T N 4.948 119.505 114.554 0.006 0.000 2.772 101 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 101 T C -0.478 174.224 174.700 0.003 0.000 0.994 101 T CA -0.412 61.691 62.100 0.004 0.000 0.951 101 T CB 0.356 69.225 68.868 0.003 0.000 0.933 101 T HN 0.407 nan 8.240 nan 0.000 0.447 102 I N 4.743 125.315 120.570 0.002 0.000 2.347 102 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 102 I C 1.305 177.420 176.117 -0.003 0.000 1.090 102 I CA -0.657 60.643 61.300 0.000 0.000 1.314 102 I CB 0.408 38.408 38.000 0.001 0.000 1.423 102 I HN 0.853 nan 8.210 nan 0.000 0.503 103 A N 6.232 129.049 122.820 -0.004 0.000 2.520 103 A HA 0.033 4.353 4.320 -0.000 0.000 0.235 103 A C 1.009 178.586 177.584 -0.013 0.000 1.065 103 A CA 0.033 52.066 52.037 -0.007 0.000 0.764 103 A CB 0.168 19.164 19.000 -0.006 0.000 1.002 103 A HN 0.818 nan 8.150 nan 0.000 0.502 104 Q N -0.399 119.393 119.800 -0.014 0.000 2.480 104 Q HA -0.214 4.126 4.340 -0.000 0.000 0.265 104 Q C 1.014 176.999 176.000 -0.025 0.000 1.072 104 Q CA 1.363 57.154 55.803 -0.021 0.000 1.018 104 Q CB -2.003 26.719 28.738 -0.027 0.000 1.433 104 Q HN 1.240 nan 8.270 nan 0.000 0.513 105 G N -1.103 107.688 108.800 -0.016 0.000 2.796 105 G HA2 0.371 4.331 3.960 -0.000 0.000 0.210 105 G HA3 0.371 4.331 3.960 -0.000 0.000 0.210 105 G C 0.893 175.789 174.900 -0.005 0.000 1.146 105 G CA 0.975 46.068 45.100 -0.013 0.000 0.779 105 G HN 0.880 nan 8.290 nan 0.000 0.535 106 G N -0.753 108.044 108.800 -0.004 0.000 2.601 106 G HA2 0.080 4.040 3.960 -0.000 0.000 0.252 106 G HA3 0.080 4.040 3.960 -0.000 0.000 0.252 106 G C 0.088 174.990 174.900 0.003 0.000 1.294 106 G CA 0.828 45.928 45.100 -0.000 0.000 0.912 106 G HN 1.549 nan 8.290 nan 0.000 0.574 107 V N -2.710 117.208 119.914 0.005 0.000 3.102 107 V HA 0.830 4.950 4.120 -0.000 0.000 0.312 107 V C 0.640 176.740 176.094 0.009 0.000 1.135 107 V CA -1.335 60.969 62.300 0.007 0.000 1.022 107 V CB 1.810 33.636 31.823 0.005 0.000 1.056 107 V HN 1.063 nan 8.190 nan 0.000 0.436 108 L N 3.172 124.400 121.223 0.009 0.000 2.367 108 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 108 L C -1.900 174.975 176.870 0.008 0.000 1.129 108 L CA -1.364 53.482 54.840 0.010 0.000 0.839 108 L CB 1.109 43.173 42.059 0.009 0.000 1.133 108 L HN 0.590 nan 8.230 nan 0.000 0.453 109 P HA 0.113 nan 4.420 nan 0.000 0.271 109 P C -1.079 176.224 177.300 0.006 0.000 1.233 109 P CA -0.061 63.044 63.100 0.007 0.000 0.764 109 P CB 0.681 32.386 31.700 0.008 0.000 0.825 110 N N 3.618 122.321 118.700 0.005 0.000 2.616 110 N HA 0.277 5.017 4.740 -0.000 0.000 0.281 110 N C -1.593 173.919 175.510 0.004 0.000 1.145 110 N CA -0.373 52.679 53.050 0.004 0.000 0.919 110 N CB 0.663 39.153 38.487 0.004 0.000 1.509 110 N HN 0.193 nan 8.380 nan 0.000 0.537 111 I N 2.423 122.994 120.570 0.003 0.000 2.354 111 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 111 I C 0.247 176.366 176.117 0.002 0.000 0.989 111 I CA -0.896 60.406 61.300 0.003 0.000 1.188 111 I CB 1.461 39.463 38.000 0.003 0.000 1.342 111 I HN 0.297 nan 8.210 nan 0.000 0.457 112 Q N 4.128 123.929 119.800 0.002 0.000 2.286 112 Q HA 0.044 4.384 4.340 -0.000 0.000 0.290 112 Q C 1.258 177.259 176.000 0.002 0.000 1.049 112 Q CA 0.188 55.992 55.803 0.002 0.000 0.923 112 Q CB 0.735 29.474 28.738 0.002 0.000 1.183 112 Q HN 0.728 nan 8.270 nan 0.000 0.383 113 S N 1.727 117.428 115.700 0.002 0.000 2.372 113 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 113 S C 1.738 176.339 174.600 0.002 0.000 1.044 113 S CA 1.741 59.942 58.200 0.002 0.000 1.050 113 S CB -0.510 62.691 63.200 0.002 0.000 0.901 113 S HN 0.692 nan 8.310 nan 0.000 0.447 114 V N -0.218 119.697 119.914 0.001 0.000 3.383 114 V HA 0.148 4.268 4.120 -0.000 0.000 0.272 114 V C 1.302 177.397 176.094 0.001 0.000 1.181 114 V CA 1.124 63.425 62.300 0.001 0.000 1.171 114 V CB -1.120 30.704 31.823 0.001 0.000 0.800 114 V HN 0.452 nan 8.190 nan 0.000 0.515 115 L N -0.657 120.567 121.223 0.002 0.000 2.513 115 L HA 0.354 4.694 4.340 -0.000 0.000 0.222 115 L C 1.060 177.931 176.870 0.002 0.000 1.096 115 L CA 0.024 54.865 54.840 0.002 0.000 0.857 115 L CB 0.043 42.103 42.059 0.002 0.000 1.026 115 L HN 0.270 nan 8.230 nan 0.000 0.469 116 L N 0.311 121.535 121.223 0.002 0.000 2.464 116 L HA 0.194 4.534 4.340 -0.000 0.000 0.264 116 L C -1.599 175.272 176.870 0.001 0.000 1.199 116 L CA -1.684 53.157 54.840 0.001 0.000 0.818 116 L CB -0.373 41.687 42.059 0.001 0.000 1.102 116 L HN -0.112 nan 8.230 nan 0.000 0.473 117 P HA 0.072 nan 4.420 nan 0.000 0.282 117 P C -0.471 176.829 177.300 0.001 0.000 1.286 117 P CA -0.624 62.476 63.100 0.001 0.000 0.777 117 P CB 0.376 32.077 31.700 0.001 0.000 1.184 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543