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 1n8r_1_P DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.202 58.200 0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 1.037 121.442 120.400 0.008 0.000 2.202 2 K HA 0.459 4.779 4.320 -0.000 0.000 0.264 2 K C 0.739 177.343 176.600 0.006 0.000 1.010 2 K CA -0.093 56.200 56.287 0.010 0.000 0.940 2 K CB 0.997 33.510 32.500 0.021 0.000 0.983 2 K HN 0.218 nan 8.250 nan 0.000 0.475 3 T N 0.229 114.785 114.554 0.004 0.000 3.038 3 T HA -0.033 4.317 4.350 -0.000 0.000 0.244 3 T C 0.520 175.222 174.700 0.004 0.000 1.016 3 T CA 0.084 62.185 62.100 0.003 0.000 1.098 3 T CB 0.024 68.891 68.868 -0.001 0.000 0.954 3 T HN 0.425 nan 8.240 nan 0.000 0.469 4 N N 2.614 121.318 118.700 0.007 0.000 2.429 4 N HA 0.060 4.800 4.740 -0.000 0.000 0.271 4 N C -2.120 173.394 175.510 0.006 0.000 1.272 4 N CA -1.473 51.581 53.050 0.007 0.000 0.921 4 N CB 1.560 40.054 38.487 0.011 0.000 1.128 4 N HN 0.083 nan 8.380 nan 0.000 0.481 5 P HA -0.066 nan 4.420 nan 0.000 0.218 5 P C 1.036 178.335 177.300 -0.001 0.000 1.149 5 P CA 1.132 64.232 63.100 0.001 0.000 0.817 5 P CB 0.378 32.079 31.700 0.000 0.000 0.785 6 R N -0.817 119.683 120.500 -0.000 0.000 2.057 6 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 6 R C 2.199 178.496 176.300 -0.006 0.000 1.136 6 R CA 1.002 57.100 56.100 -0.004 0.000 0.952 6 R CB -1.590 28.709 30.300 -0.001 0.000 0.848 6 R HN 0.178 nan 8.270 nan 0.000 0.430 7 L N 1.138 122.361 121.223 0.001 0.000 2.079 7 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 7 L C 2.412 179.283 176.870 0.002 0.000 1.081 7 L CA 1.825 56.668 54.840 0.004 0.000 0.752 7 L CB -0.636 41.437 42.059 0.024 0.000 0.896 7 L HN 0.062 nan 8.230 nan 0.000 0.433 8 S N -1.497 114.206 115.700 0.004 0.000 2.356 8 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 8 S C 2.082 176.679 174.600 -0.006 0.000 1.032 8 S CA 1.606 59.808 58.200 0.003 0.000 1.005 8 S CB -0.365 62.837 63.200 0.004 0.000 0.867 8 S HN 0.671 nan 8.310 nan 0.000 0.449 9 S N 1.654 117.348 115.700 -0.010 0.000 2.355 9 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 9 S C 1.745 176.328 174.600 -0.029 0.000 1.031 9 S CA 1.249 59.438 58.200 -0.018 0.000 0.993 9 S CB -0.691 62.498 63.200 -0.018 0.000 0.859 9 S HN 0.496 nan 8.310 nan 0.000 0.453 10 L N 2.282 123.484 121.223 -0.035 0.000 2.013 10 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 10 L C 1.924 178.760 176.870 -0.057 0.000 1.073 10 L CA 1.698 56.504 54.840 -0.057 0.000 0.753 10 L CB -0.790 41.235 42.059 -0.057 0.000 0.890 10 L HN 0.303 nan 8.230 nan 0.000 0.432 11 I N -0.430 120.119 120.570 -0.035 0.000 2.163 11 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 11 I C 2.622 178.728 176.117 -0.018 0.000 1.085 11 I CA 1.321 62.607 61.300 -0.023 0.000 1.347 11 I CB -0.700 37.296 38.000 -0.006 0.000 1.044 11 I HN 0.436 nan 8.210 nan 0.000 0.408 12 A N 0.713 123.523 122.820 -0.017 0.000 1.865 12 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 12 A C 1.980 179.551 177.584 -0.021 0.000 1.191 12 A CA 2.301 54.330 52.037 -0.012 0.000 0.623 12 A CB -0.770 18.223 19.000 -0.011 0.000 0.826 12 A HN 0.373 nan 8.150 nan 0.000 0.444 13 D N 0.045 120.420 120.400 -0.041 0.000 2.116 13 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 13 D C 1.896 178.148 176.300 -0.080 0.000 0.998 13 D CA 1.249 55.211 54.000 -0.064 0.000 0.836 13 D CB -0.501 40.245 40.800 -0.090 0.000 0.951 13 D HN 0.456 nan 8.370 nan 0.000 0.449 14 L N 0.437 121.607 121.223 -0.089 0.000 2.127 14 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 14 L C 2.380 179.274 176.870 0.039 0.000 1.089 14 L CA 1.269 56.066 54.840 -0.072 0.000 0.757 14 L CB -0.181 41.860 42.059 -0.031 0.000 0.899 14 L HN 0.024 nan 8.230 nan 0.000 0.434 15 K N -0.988 119.429 120.400 0.028 0.000 1.991 15 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 15 K C 2.346 178.975 176.600 0.048 0.000 1.045 15 K CA 1.404 57.719 56.287 0.048 0.000 0.937 15 K CB -0.353 32.164 32.500 0.028 0.000 0.720 15 K HN 0.034 nan 8.250 nan 0.000 0.438 16 S N 0.551 116.265 115.700 0.023 0.000 2.407 16 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 16 S C 1.925 176.551 174.600 0.043 0.000 1.036 16 S CA 1.491 59.704 58.200 0.023 0.000 1.013 16 S CB -0.202 63.000 63.200 0.003 0.000 0.820 16 S HN 0.418 nan 8.310 nan 0.000 0.476 17 A N 0.560 123.413 122.820 0.055 0.000 1.930 17 A HA 0.426 4.746 4.320 -0.000 0.000 0.215 17 A C 2.359 180.066 177.584 0.205 0.000 1.176 17 A CA 1.340 53.448 52.037 0.118 0.000 0.632 17 A CB -1.072 17.977 19.000 0.080 0.000 0.819 17 A HN 0.660 nan 8.150 nan 0.000 0.445 18 A N -0.123 122.826 122.820 0.216 0.000 2.015 18 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 18 A C 2.227 179.866 177.584 0.092 0.000 1.163 18 A CA 1.433 53.575 52.037 0.177 0.000 0.646 18 A CB -0.311 18.788 19.000 0.165 0.000 0.806 18 A HN 0.555 nan 8.150 nan 0.000 0.448 19 R N -0.752 119.794 120.500 0.075 0.000 2.052 19 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 19 R C 2.542 178.868 176.300 0.044 0.000 1.149 19 R CA 1.297 57.426 56.100 0.047 0.000 0.962 19 R CB -0.431 29.892 30.300 0.037 0.000 0.856 19 R HN 0.440 nan 8.270 nan 0.000 0.433 20 S N 0.863 116.592 115.700 0.049 0.000 2.361 20 S HA -0.057 4.413 4.470 -0.000 0.000 0.214 20 S C 1.076 175.705 174.600 0.048 0.000 1.034 20 S CA 0.929 59.154 58.200 0.042 0.000 1.025 20 S CB -0.168 63.056 63.200 0.041 0.000 0.996 20 S HN 0.194 nan 8.310 nan 0.000 0.422 21 S N 0.450 116.192 115.700 0.069 0.000 2.606 21 S HA 0.356 4.826 4.470 -0.000 0.000 0.257 21 S C 1.382 176.015 174.600 0.054 0.000 1.327 21 S CA -0.046 58.196 58.200 0.071 0.000 0.984 21 S CB 0.497 63.765 63.200 0.112 0.000 0.941 21 S HN 0.566 nan 8.310 nan 0.000 0.576 22 G N 0.013 108.832 108.800 0.031 0.000 3.124 22 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 22 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 22 G C 0.613 175.497 174.900 -0.028 0.000 1.181 22 G CA -0.079 45.023 45.100 0.002 0.000 0.803 22 G HN 0.805 nan 8.290 nan 0.000 0.529 23 G N -1.109 107.680 108.800 -0.019 0.000 2.559 23 G HA2 0.425 4.385 3.960 -0.000 0.000 0.235 23 G HA3 0.425 4.385 3.960 -0.000 0.000 0.235 23 G C 0.772 175.604 174.900 -0.115 0.000 1.266 23 G CA 0.371 45.393 45.100 -0.131 0.000 0.847 23 G HN 0.507 nan 8.290 nan 0.000 0.583 24 A N 0.661 123.359 122.820 -0.205 0.000 2.140 24 A HA 0.290 4.610 4.320 -0.000 0.000 0.199 24 A C 2.213 179.705 177.584 -0.154 0.000 1.416 24 A CA 1.129 53.089 52.037 -0.128 0.000 1.018 24 A CB -0.126 18.805 19.000 -0.115 0.000 1.117 24 A HN 1.251 nan 8.150 nan 0.000 0.480 25 V N -3.037 116.679 119.914 -0.329 0.000 2.358 25 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 25 V C 2.159 178.213 176.094 -0.067 0.000 1.047 25 V CA 1.639 63.744 62.300 -0.325 0.000 1.035 25 V CB -1.716 29.714 31.823 -0.655 0.000 0.658 25 V HN 0.678 nan 8.190 nan 0.000 0.452 26 W N 1.508 122.800 121.300 -0.014 0.000 2.335 26 W HA 0.012 4.672 4.660 -0.000 0.000 0.311 26 W C 2.738 179.246 176.519 -0.019 0.000 1.213 26 W CA 0.585 57.921 57.345 -0.015 0.000 1.274 26 W CB -0.803 28.651 29.460 -0.009 0.000 1.148 26 W HN 0.366 nan 8.180 nan 0.000 0.498 27 G N -0.017 108.910 108.800 0.212 0.000 2.422 27 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 27 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 27 G C 0.875 175.818 174.900 0.072 0.000 1.146 27 G CA 1.579 46.746 45.100 0.111 0.000 0.769 27 G HN 0.179 nan 8.290 nan 0.000 0.547 28 D N -0.256 120.174 120.400 0.050 0.000 2.117 28 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 28 D C 2.677 179.000 176.300 0.038 0.000 0.987 28 D CA 0.785 54.798 54.000 0.023 0.000 0.829 28 D CB -0.030 40.763 40.800 -0.011 0.000 0.961 28 D HN 0.143 nan 8.370 nan 0.000 0.460 29 V N 0.434 120.398 119.914 0.084 0.000 2.515 29 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 29 V C 2.347 178.457 176.094 0.026 0.000 1.058 29 V CA 1.517 63.858 62.300 0.068 0.000 1.064 29 V CB -0.630 31.290 31.823 0.161 0.000 0.675 29 V HN 0.255 nan 8.190 nan 0.000 0.461 30 A N -0.134 122.719 122.820 0.055 0.000 1.898 30 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 30 A C 2.172 179.763 177.584 0.011 0.000 1.181 30 A CA 1.711 53.762 52.037 0.024 0.000 0.620 30 A CB -0.399 18.627 19.000 0.043 0.000 0.819 30 A HN 0.593 nan 8.150 nan 0.000 0.442 31 E N -1.016 119.196 120.200 0.019 0.000 2.150 31 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 31 E C 2.222 178.832 176.600 0.017 0.000 0.985 31 E CA 1.061 57.473 56.400 0.019 0.000 0.814 31 E CB -0.052 29.660 29.700 0.019 0.000 0.752 31 E HN 0.442 nan 8.360 nan 0.000 0.466 32 R N 1.161 121.656 120.500 -0.008 0.000 2.093 32 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 32 R C 1.845 178.094 176.300 -0.085 0.000 1.101 32 R CA 1.062 57.149 56.100 -0.021 0.000 0.979 32 R CB -0.463 29.808 30.300 -0.049 0.000 0.877 32 R HN 0.166 nan 8.270 nan 0.000 0.441 33 L N 0.182 121.300 121.223 -0.175 0.000 2.217 33 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 33 L C 1.976 178.915 176.870 0.115 0.000 1.107 33 L CA 1.200 55.864 54.840 -0.293 0.000 0.783 33 L CB -0.355 41.580 42.059 -0.206 0.000 0.919 33 L HN 0.280 nan 8.230 nan 0.000 0.442 34 E N 0.175 120.425 120.200 0.084 0.000 2.274 34 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 34 E C 0.522 177.197 176.600 0.125 0.000 0.996 34 E CA 0.416 56.873 56.400 0.095 0.000 0.840 34 E CB 0.287 30.017 29.700 0.051 0.000 0.772 34 E HN 0.412 nan 8.360 nan 0.000 0.491 35 K N 1.167 121.670 120.400 0.172 0.000 2.138 35 K HA 0.159 4.479 4.320 -0.000 0.000 0.251 35 K C -2.532 174.130 176.600 0.104 0.000 1.015 35 K CA -1.914 54.452 56.287 0.131 0.000 0.917 35 K CB 0.153 32.726 32.500 0.121 0.000 1.021 35 K HN -0.209 nan 8.250 nan 0.000 0.485 36 P HA -0.073 nan 4.420 nan 0.000 0.261 36 P C -0.003 177.065 177.300 -0.385 0.000 1.173 36 P CA 0.531 63.549 63.100 -0.136 0.000 0.760 36 P CB 0.406 32.062 31.700 -0.074 0.000 0.783 37 R N 3.347 123.532 120.500 -0.524 0.000 2.153 37 R HA -0.275 4.065 4.340 -0.000 0.000 0.252 37 R C 2.292 178.360 176.300 -0.387 0.000 1.158 37 R CA 2.136 57.800 56.100 -0.726 0.000 0.975 37 R CB -0.419 29.683 30.300 -0.330 0.000 0.871 37 R HN 0.585 nan 8.270 nan 0.000 0.450 38 R N 0.231 120.612 120.500 -0.197 0.000 2.127 38 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 38 R C 1.963 178.240 176.300 -0.038 0.000 1.134 38 R CA 1.917 57.965 56.100 -0.087 0.000 0.975 38 R CB -0.972 29.294 30.300 -0.056 0.000 0.865 38 R HN 0.259 nan 8.270 nan 0.000 0.447 39 T N -2.198 112.338 114.554 -0.029 0.000 3.088 39 T HA -0.016 4.334 4.350 -0.000 0.000 0.259 39 T C 0.622 175.419 174.700 0.161 0.000 1.122 39 T CA 0.030 62.165 62.100 0.059 0.000 1.095 39 T CB -0.515 68.401 68.868 0.081 0.000 0.930 39 T HN 0.393 nan 8.240 nan 0.000 0.508 40 H N 1.207 120.272 119.070 -0.008 0.000 2.836 40 H HA 0.469 5.025 4.556 -0.000 0.000 0.368 40 H C 0.630 175.950 175.328 -0.013 0.000 1.164 40 H CA -0.522 55.519 56.048 -0.011 0.000 1.425 40 H CB 0.490 30.242 29.762 -0.017 0.000 1.414 40 H HN 0.433 nan 8.280 nan 0.000 0.614 41 A N 1.769 124.641 122.820 0.087 0.000 2.340 41 A HA 0.212 4.532 4.320 -0.000 0.000 0.268 41 A C -0.243 177.356 177.584 0.025 0.000 1.100 41 A CA -0.533 51.526 52.037 0.038 0.000 0.803 41 A CB 0.321 19.325 19.000 0.007 0.000 1.043 41 A HN 0.816 nan 8.150 nan 0.000 0.488 42 E N 1.489 121.701 120.200 0.021 0.000 2.518 42 E HA 0.413 4.763 4.350 -0.000 0.000 0.240 42 E C -1.451 175.159 176.600 0.017 0.000 0.996 42 E CA -0.380 56.028 56.400 0.013 0.000 0.768 42 E CB 1.675 31.386 29.700 0.018 0.000 1.329 42 E HN 0.377 nan 8.360 nan 0.000 0.408 43 V N 2.495 122.416 119.914 0.012 0.000 2.435 43 V HA 0.328 4.448 4.120 -0.000 0.000 0.290 43 V C 0.289 176.405 176.094 0.035 0.000 1.030 43 V CA -1.029 61.288 62.300 0.029 0.000 0.881 43 V CB 1.454 33.298 31.823 0.035 0.000 0.983 43 V HN 0.555 nan 8.190 nan 0.000 0.445 44 N N 2.434 121.158 118.700 0.040 0.000 2.476 44 N HA 0.457 5.197 4.740 -0.000 0.000 0.276 44 N C 1.113 176.650 175.510 0.045 0.000 1.204 44 N CA -0.645 52.430 53.050 0.041 0.000 0.974 44 N CB 2.072 40.578 38.487 0.031 0.000 1.204 44 N HN 0.496 nan 8.380 nan 0.000 0.543 45 L N 0.590 121.840 121.223 0.045 0.000 2.079 45 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 45 L C 2.381 179.263 176.870 0.020 0.000 1.081 45 L CA 1.430 56.295 54.840 0.041 0.000 0.752 45 L CB -0.858 41.223 42.059 0.037 0.000 0.896 45 L HN 0.697 nan 8.230 nan 0.000 0.433 46 G N -0.127 108.678 108.800 0.008 0.000 2.505 46 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 46 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 46 G C 1.808 176.684 174.900 -0.039 0.000 1.145 46 G CA 0.913 46.003 45.100 -0.016 0.000 0.761 46 G HN 0.296 nan 8.290 nan 0.000 0.571 47 R N -0.183 120.315 120.500 -0.003 0.000 2.093 47 R HA 0.144 4.484 4.340 -0.000 0.000 0.224 47 R C 2.616 178.936 176.300 0.033 0.000 1.101 47 R CA 0.662 56.769 56.100 0.011 0.000 0.979 47 R CB -0.235 30.127 30.300 0.104 0.000 0.877 47 R HN 0.425 nan 8.270 nan 0.000 0.441 48 I N 0.779 121.381 120.570 0.054 0.000 2.179 48 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 48 I C 2.327 178.464 176.117 0.032 0.000 1.088 48 I CA 1.416 62.758 61.300 0.071 0.000 1.357 48 I CB -0.342 37.704 38.000 0.076 0.000 1.051 48 I HN 0.230 nan 8.210 nan 0.000 0.409 49 E N 1.497 121.695 120.200 -0.004 0.000 2.160 49 E HA -0.263 4.086 4.350 -0.000 0.000 0.195 49 E C 2.213 178.766 176.600 -0.079 0.000 0.991 49 E CA 1.415 57.799 56.400 -0.027 0.000 0.810 49 E CB -0.202 29.480 29.700 -0.030 0.000 0.742 49 E HN 0.266 nan 8.360 nan 0.000 0.466 50 R N -1.412 118.980 120.500 -0.180 0.000 2.093 50 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 50 R C 1.001 177.069 176.300 -0.387 0.000 1.101 50 R CA 1.321 57.189 56.100 -0.388 0.000 0.979 50 R CB -0.023 29.849 30.300 -0.713 0.000 0.877 50 R HN 0.346 nan 8.270 nan 0.000 0.441 51 Y N -1.125 119.185 120.300 0.016 0.000 2.500 51 Y HA 0.446 4.996 4.550 -0.000 0.000 0.246 51 Y C 0.430 176.340 175.900 0.017 0.000 1.146 51 Y CA -0.602 57.507 58.100 0.014 0.000 1.230 51 Y CB 0.941 39.408 38.460 0.012 0.000 1.214 51 Y HN 0.056 nan 8.280 nan 0.000 0.526 52 A N 1.377 124.278 122.820 0.135 0.000 2.252 52 A HA 0.730 5.050 4.320 -0.000 0.000 0.305 52 A C -0.375 177.251 177.584 0.070 0.000 1.097 52 A CA -0.441 51.655 52.037 0.099 0.000 0.849 52 A CB 0.692 19.742 19.000 0.083 0.000 1.142 52 A HN 0.351 nan 8.150 nan 0.000 0.499 53 Q N 0.141 119.978 119.800 0.061 0.000 2.340 53 Q HA 0.487 4.827 4.340 -0.000 0.000 0.276 53 Q C -1.269 174.757 176.000 0.043 0.000 1.048 53 Q CA -0.758 55.074 55.803 0.048 0.000 0.832 53 Q CB 1.289 30.057 28.738 0.049 0.000 1.373 53 Q HN 0.684 nan 8.270 nan 0.000 0.409 54 E N 1.387 121.606 120.200 0.031 0.000 2.467 54 E HA -0.111 4.238 4.350 -0.000 0.000 0.264 54 E C -0.406 176.208 176.600 0.024 0.000 1.020 54 E CA 0.828 57.243 56.400 0.025 0.000 0.945 54 E CB 0.243 29.952 29.700 0.015 0.000 0.942 54 E HN 0.683 nan 8.360 nan 0.000 0.449 55 D N 1.052 121.463 120.400 0.017 0.000 3.079 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.214 55 D C -0.356 175.960 176.300 0.026 0.000 1.145 55 D CA 1.297 55.298 54.000 0.003 0.000 0.958 55 D CB -0.640 40.146 40.800 -0.023 0.000 1.117 55 D HN 0.555 nan 8.370 nan 0.000 0.416 56 E N 0.669 120.902 120.200 0.055 0.000 2.235 56 E HA 0.246 4.596 4.350 -0.000 0.000 0.252 56 E C -0.840 175.807 176.600 0.080 0.000 0.886 56 E CA -0.309 56.143 56.400 0.086 0.000 0.767 56 E CB 0.882 30.632 29.700 0.083 0.000 1.205 56 E HN -0.169 nan 8.360 nan 0.000 0.421 57 T N 2.810 117.419 114.554 0.092 0.000 2.867 57 T HA 0.047 4.397 4.350 -0.000 0.000 0.297 57 T C 0.128 174.888 174.700 0.100 0.000 0.989 57 T CA -0.117 62.044 62.100 0.101 0.000 1.159 57 T CB 0.543 69.490 68.868 0.131 0.000 0.928 57 T HN 0.204 nan 8.240 nan 0.000 0.538 58 V N 5.283 125.261 119.914 0.106 0.000 2.455 58 V HA 0.203 4.323 4.120 -0.000 0.000 0.273 58 V C 0.306 176.474 176.094 0.123 0.000 1.045 58 V CA -0.431 61.931 62.300 0.104 0.000 0.976 58 V CB 1.159 33.047 31.823 0.107 0.000 0.993 58 V HN 0.636 nan 8.190 nan 0.000 0.475 59 V N 6.284 126.260 119.914 0.103 0.000 2.334 59 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 59 V C -0.103 176.036 176.094 0.074 0.000 1.016 59 V CA -0.504 61.870 62.300 0.123 0.000 0.832 59 V CB 1.818 33.737 31.823 0.160 0.000 0.999 59 V HN 0.614 nan 8.190 nan 0.000 0.439 60 V N 8.311 128.254 119.914 0.048 0.000 2.318 60 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 60 V C -1.654 174.419 176.094 -0.036 0.000 1.030 60 V CA -1.501 60.796 62.300 -0.005 0.000 0.844 60 V CB 1.689 33.482 31.823 -0.050 0.000 1.015 60 V HN 0.747 nan 8.190 nan 0.000 0.460 61 P HA 0.254 nan 4.420 nan 0.000 0.232 61 P C 0.444 177.666 177.300 -0.130 0.000 1.738 61 P CA 0.715 63.770 63.100 -0.075 0.000 0.948 61 P CB 0.521 32.186 31.700 -0.059 0.000 1.943 62 G N 0.264 108.992 108.800 -0.121 0.000 2.623 62 G HA2 0.179 4.139 3.960 -0.000 0.000 0.085 62 G HA3 0.179 4.139 3.960 -0.000 0.000 0.085 62 G C -1.634 173.187 174.900 -0.132 0.000 1.116 62 G CA -0.428 44.614 45.100 -0.098 0.000 1.200 62 G HN 0.295 nan 8.290 nan 0.000 0.556 63 K N -0.215 120.121 120.400 -0.107 0.000 2.375 63 K HA 0.719 5.039 4.320 -0.000 0.000 0.249 63 K C -1.347 175.167 176.600 -0.143 0.000 0.942 63 K CA -0.593 55.594 56.287 -0.166 0.000 0.806 63 K CB 2.550 34.998 32.500 -0.087 0.000 1.227 63 K HN 0.307 nan 8.250 nan 0.000 0.430 64 V N 4.709 124.501 119.914 -0.203 0.000 2.483 64 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 64 V C -0.381 175.731 176.094 0.031 0.000 1.035 64 V CA -0.821 61.445 62.300 -0.058 0.000 0.896 64 V CB 1.379 33.202 31.823 0.000 0.000 0.986 64 V HN 0.645 nan 8.190 nan 0.000 0.447 65 L N 2.757 124.010 121.223 0.050 0.000 2.354 65 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 65 L C 1.225 178.133 176.870 0.064 0.000 1.005 65 L CA -0.648 54.226 54.840 0.055 0.000 0.819 65 L CB 1.851 43.931 42.059 0.034 0.000 1.311 65 L HN 0.747 nan 8.230 nan 0.000 0.423 66 G N 0.513 109.349 108.800 0.059 0.000 3.279 66 G HA2 0.043 4.003 3.960 -0.000 0.000 0.230 66 G HA3 0.043 4.003 3.960 -0.000 0.000 0.230 66 G C 0.369 175.289 174.900 0.035 0.000 1.230 66 G CA -0.040 45.090 45.100 0.050 0.000 0.891 66 G HN 0.446 nan 8.290 nan 0.000 0.518 67 S N -0.088 115.630 115.700 0.031 0.000 2.565 67 S HA 0.633 5.103 4.470 -0.000 0.000 0.274 67 S C 0.820 175.431 174.600 0.019 0.000 1.309 67 S CA 0.582 58.795 58.200 0.022 0.000 1.043 67 S CB 1.098 64.309 63.200 0.019 0.000 0.939 67 S HN 1.297 nan 8.310 nan 0.000 0.504 68 G N 1.152 109.959 108.800 0.012 0.000 2.728 68 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.294 68 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.294 68 G C -1.115 173.789 174.900 0.006 0.000 1.342 68 G CA -0.564 44.540 45.100 0.006 0.000 0.866 68 G HN 0.905 nan 8.290 nan 0.000 0.534 69 V N 0.094 120.008 119.914 0.000 0.000 2.628 69 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 69 V C -0.020 176.073 176.094 -0.001 0.000 1.045 69 V CA -0.606 61.694 62.300 0.000 0.000 0.905 69 V CB 1.599 33.420 31.823 -0.004 0.000 0.997 69 V HN 1.183 nan 8.190 nan 0.000 0.436 70 L N 3.583 124.809 121.223 0.004 0.000 2.349 70 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 70 L C 0.448 177.319 176.870 0.002 0.000 0.996 70 L CA 0.650 55.493 54.840 0.005 0.000 0.825 70 L CB 1.796 43.864 42.059 0.017 0.000 1.243 70 L HN 0.734 nan 8.230 nan 0.000 0.412 71 Q N 2.507 122.307 119.800 -0.001 0.000 2.471 71 Q HA 0.228 4.568 4.340 -0.000 0.000 0.241 71 Q C -0.209 175.791 176.000 0.001 0.000 0.886 71 Q CA -0.072 55.731 55.803 -0.001 0.000 0.953 71 Q CB 0.560 29.295 28.738 -0.005 0.000 1.108 71 Q HN 0.551 nan 8.270 nan 0.000 0.575 72 K N 2.462 122.864 120.400 0.003 0.000 2.489 72 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 72 K C -0.356 176.250 176.600 0.011 0.000 1.000 72 K CA 0.205 56.496 56.287 0.008 0.000 1.012 72 K CB 0.246 32.754 32.500 0.013 0.000 0.903 72 K HN -0.001 nan 8.250 nan 0.000 0.485 73 D N 3.780 124.185 120.400 0.009 0.000 2.551 73 D HA 0.086 4.726 4.640 -0.000 0.000 0.223 73 D C -0.326 175.983 176.300 0.014 0.000 1.144 73 D CA -0.514 53.490 54.000 0.008 0.000 1.025 73 D CB -0.058 40.744 40.800 0.004 0.000 1.085 73 D HN 0.266 nan 8.370 nan 0.000 0.506 74 V N 0.016 119.943 119.914 0.022 0.000 3.193 74 V HA 0.709 4.829 4.120 -0.000 0.000 0.320 74 V C 0.347 176.462 176.094 0.036 0.000 1.112 74 V CA -0.797 61.524 62.300 0.033 0.000 1.026 74 V CB 1.722 33.574 31.823 0.047 0.000 1.128 74 V HN 0.206 nan 8.190 nan 0.000 0.452 75 T N 1.579 116.163 114.554 0.050 0.000 2.770 75 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 75 T C -0.474 174.283 174.700 0.095 0.000 0.988 75 T CA -0.222 61.912 62.100 0.057 0.000 0.957 75 T CB 1.139 70.041 68.868 0.057 0.000 0.930 75 T HN 0.669 nan 8.240 nan 0.000 0.443 76 V N 2.790 122.775 119.914 0.118 0.000 2.435 76 V HA 0.806 4.926 4.120 -0.000 0.000 0.290 76 V C 0.070 176.342 176.094 0.297 0.000 1.030 76 V CA -0.921 61.502 62.300 0.204 0.000 0.881 76 V CB 1.460 33.443 31.823 0.267 0.000 0.983 76 V HN 1.023 nan 8.190 nan 0.000 0.445 77 A N 3.877 126.857 122.820 0.266 0.000 2.311 77 A HA 0.957 5.277 4.320 -0.000 0.000 0.306 77 A C -0.171 177.500 177.584 0.144 0.000 1.189 77 A CA -0.074 52.123 52.037 0.267 0.000 0.791 77 A CB 1.250 20.373 19.000 0.205 0.000 1.172 77 A HN 1.346 nan 8.150 nan 0.000 0.481 78 A N 1.676 124.514 122.820 0.030 0.000 2.530 78 A HA 0.699 5.019 4.320 -0.000 0.000 0.288 78 A C 0.691 178.120 177.584 -0.259 0.000 1.172 78 A CA -0.149 51.713 52.037 -0.292 0.000 0.733 78 A CB 0.275 18.803 19.000 -0.787 0.000 1.320 78 A HN 1.053 nan 8.150 nan 0.000 0.419 79 V N 0.059 119.826 119.914 -0.245 0.000 2.358 79 V HA 0.046 4.166 4.120 -0.000 0.000 0.246 79 V C 0.626 176.621 176.094 -0.165 0.000 1.047 79 V CA 2.567 64.774 62.300 -0.154 0.000 1.035 79 V CB -0.602 31.148 31.823 -0.121 0.000 0.658 79 V HN 0.916 nan 8.190 nan 0.000 0.452 80 D N -2.639 117.567 120.400 -0.323 0.000 2.648 80 D HA 0.417 5.057 4.640 -0.000 0.000 0.244 80 D C -1.744 174.259 176.300 -0.495 0.000 1.244 80 D CA -0.569 53.280 54.000 -0.253 0.000 0.772 80 D CB 1.501 42.263 40.800 -0.064 0.000 1.379 80 D HN -0.054 nan 8.370 nan 0.000 0.428 81 F N 0.754 120.711 119.950 0.012 0.000 2.551 81 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 81 F C 0.874 176.681 175.800 0.012 0.000 1.089 81 F CA -0.978 57.031 58.000 0.014 0.000 0.915 81 F CB 1.897 40.904 39.000 0.012 0.000 1.186 81 F HN 0.201 nan 8.300 nan 0.000 0.456 82 S N 0.531 116.341 115.700 0.184 0.000 2.584 82 S HA 0.296 4.766 4.470 -0.000 0.000 0.270 82 S C 1.302 175.974 174.600 0.121 0.000 1.346 82 S CA -0.171 58.097 58.200 0.114 0.000 1.018 82 S CB 1.151 64.399 63.200 0.080 0.000 0.899 82 S HN 0.963 nan 8.310 nan 0.000 0.542 83 G N 1.015 109.861 108.800 0.077 0.000 2.442 83 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 83 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 83 G C 1.244 176.170 174.900 0.044 0.000 1.141 83 G CA 1.193 46.325 45.100 0.054 0.000 0.763 83 G HN 0.748 nan 8.290 nan 0.000 0.554 84 T N 1.430 116.012 114.554 0.046 0.000 2.737 84 T HA 0.071 4.421 4.350 -0.000 0.000 0.265 84 T C 2.851 177.577 174.700 0.044 0.000 1.038 84 T CA 1.441 63.562 62.100 0.036 0.000 1.144 84 T CB -0.394 68.494 68.868 0.034 0.000 0.866 84 T HN 0.378 nan 8.240 nan 0.000 0.434 85 A N 1.587 124.453 122.820 0.077 0.000 1.859 85 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 85 A C 2.170 179.794 177.584 0.066 0.000 1.198 85 A CA 2.256 54.357 52.037 0.107 0.000 0.629 85 A CB -0.889 18.229 19.000 0.197 0.000 0.830 85 A HN 0.630 nan 8.150 nan 0.000 0.446 86 E N -1.156 119.071 120.200 0.046 0.000 2.160 86 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 86 E C 1.883 178.430 176.600 -0.090 0.000 0.991 86 E CA 1.655 57.981 56.400 -0.122 0.000 0.810 86 E CB -0.156 29.460 29.700 -0.140 0.000 0.742 86 E HN 0.592 nan 8.360 nan 0.000 0.466 87 T N 0.420 114.954 114.554 -0.033 0.000 2.812 87 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 87 T C 1.632 176.318 174.700 -0.024 0.000 1.042 87 T CA 1.114 63.197 62.100 -0.028 0.000 1.140 87 T CB -0.026 68.836 68.868 -0.010 0.000 0.870 87 T HN 0.153 nan 8.240 nan 0.000 0.445 88 K N 0.663 121.058 120.400 -0.009 0.000 2.057 88 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 88 K C 2.212 178.806 176.600 -0.011 0.000 1.050 88 K CA 1.049 57.334 56.287 -0.003 0.000 0.935 88 K CB -0.284 32.223 32.500 0.012 0.000 0.715 88 K HN 0.325 nan 8.250 nan 0.000 0.439 89 I N 1.593 122.151 120.570 -0.019 0.000 2.179 89 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 89 I C 1.468 177.555 176.117 -0.050 0.000 1.088 89 I CA 1.206 62.488 61.300 -0.030 0.000 1.357 89 I CB -0.294 37.678 38.000 -0.046 0.000 1.051 89 I HN 0.104 nan 8.210 nan 0.000 0.409 90 D N 0.585 120.940 120.400 -0.074 0.000 2.351 90 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 90 D C 2.121 178.396 176.300 -0.041 0.000 0.968 90 D CA 0.818 54.778 54.000 -0.068 0.000 0.899 90 D CB -0.119 40.632 40.800 -0.082 0.000 0.907 90 D HN 0.519 nan 8.370 nan 0.000 0.514 91 Q N -0.253 119.529 119.800 -0.030 0.000 2.187 91 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 91 Q C 2.050 178.041 176.000 -0.016 0.000 0.957 91 Q CA 0.935 56.726 55.803 -0.020 0.000 0.857 91 Q CB 0.506 29.235 28.738 -0.014 0.000 0.929 91 Q HN 0.332 nan 8.270 nan 0.000 0.453 92 V N -5.507 114.398 119.914 -0.015 0.000 3.502 92 V HA 0.510 4.630 4.120 -0.000 0.000 0.288 92 V C 0.607 176.696 176.094 -0.008 0.000 1.461 92 V CA 0.438 62.733 62.300 -0.009 0.000 1.029 92 V CB 0.753 32.573 31.823 -0.004 0.000 0.843 92 V HN 0.211 nan 8.190 nan 0.000 0.438 93 G N -0.015 108.776 108.800 -0.015 0.000 3.111 93 G HA2 0.587 4.547 3.960 -0.000 0.000 0.158 93 G HA3 0.587 4.547 3.960 -0.000 0.000 0.158 93 G C -1.408 173.475 174.900 -0.028 0.000 1.161 93 G CA 0.082 45.175 45.100 -0.013 0.000 1.025 93 G HN 0.284 nan 8.290 nan 0.000 0.619 94 E N -0.464 119.717 120.200 -0.032 0.000 2.307 94 E HA 0.546 4.896 4.350 -0.000 0.000 0.280 94 E C -0.942 175.602 176.600 -0.093 0.000 0.900 94 E CA -0.798 55.566 56.400 -0.060 0.000 0.790 94 E CB 1.871 31.550 29.700 -0.034 0.000 1.261 94 E HN 0.714 nan 8.360 nan 0.000 0.405 95 A N 3.528 126.221 122.820 -0.212 0.000 2.309 95 A HA 0.575 4.895 4.320 -0.000 0.000 0.290 95 A C -0.710 176.667 177.584 -0.345 0.000 1.206 95 A CA -0.324 51.434 52.037 -0.466 0.000 0.850 95 A CB 0.727 19.221 19.000 -0.843 0.000 1.118 95 A HN 0.317 nan 8.150 nan 0.000 0.523 96 V N 2.503 122.352 119.914 -0.109 0.000 2.823 96 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 96 V C 0.568 176.807 176.094 0.242 0.000 1.072 96 V CA -0.298 62.029 62.300 0.044 0.000 0.937 96 V CB 2.326 34.185 31.823 0.060 0.000 1.013 96 V HN 1.120 nan 8.190 nan 0.000 0.430 97 S N 3.679 119.478 115.700 0.165 0.000 2.580 97 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 97 S C 0.824 175.460 174.600 0.059 0.000 1.329 97 S CA -0.329 57.972 58.200 0.167 0.000 1.036 97 S CB 0.955 64.210 63.200 0.091 0.000 0.919 97 S HN 0.522 nan 8.310 nan 0.000 0.515 98 L N 1.978 123.204 121.223 0.005 0.000 2.261 98 L HA 0.007 4.347 4.340 -0.000 0.000 0.216 98 L C 2.290 179.038 176.870 -0.205 0.000 1.114 98 L CA 1.735 56.508 54.840 -0.112 0.000 0.777 98 L CB -1.148 40.833 42.059 -0.130 0.000 0.910 98 L HN 0.824 nan 8.230 nan 0.000 0.440 99 E N -1.359 118.766 120.200 -0.125 0.000 2.152 99 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 99 E C 2.182 178.710 176.600 -0.120 0.000 0.983 99 E CA 0.824 57.143 56.400 -0.135 0.000 0.818 99 E CB -0.057 29.597 29.700 -0.078 0.000 0.758 99 E HN 0.561 nan 8.360 nan 0.000 0.467 100 Q N -0.033 119.724 119.800 -0.071 0.000 2.096 100 Q HA 0.021 4.361 4.340 -0.000 0.000 0.197 100 Q C 2.277 178.247 176.000 -0.050 0.000 0.964 100 Q CA 1.017 56.794 55.803 -0.043 0.000 0.838 100 Q CB -0.151 28.583 28.738 -0.008 0.000 0.906 100 Q HN 0.271 nan 8.270 nan 0.000 0.444 101 A N 1.667 124.452 122.820 -0.058 0.000 1.859 101 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 101 A C 2.080 179.600 177.584 -0.108 0.000 1.198 101 A CA 1.555 53.581 52.037 -0.019 0.000 0.629 101 A CB -1.002 18.001 19.000 0.004 0.000 0.830 101 A HN 0.345 nan 8.150 nan 0.000 0.446 102 I N -0.627 119.685 120.570 -0.430 0.000 2.300 102 I HA -0.315 3.855 4.170 -0.000 0.000 0.252 102 I C 2.569 178.595 176.117 -0.151 0.000 1.119 102 I CA 2.030 63.024 61.300 -0.510 0.000 1.384 102 I CB -0.314 37.327 38.000 -0.598 0.000 1.062 102 I HN 0.616 nan 8.210 nan 0.000 0.426 103 E N 0.923 121.068 120.200 -0.092 0.000 2.075 103 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 103 E C 1.675 178.288 176.600 0.021 0.000 0.969 103 E CA 0.610 56.993 56.400 -0.028 0.000 0.815 103 E CB 0.164 29.844 29.700 -0.032 0.000 0.776 103 E HN 0.449 nan 8.360 nan 0.000 0.457 104 N N 1.146 119.866 118.700 0.034 0.000 2.512 104 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 104 N C 0.203 175.773 175.510 0.100 0.000 1.073 104 N CA 0.668 53.752 53.050 0.058 0.000 0.911 104 N CB 0.100 38.619 38.487 0.053 0.000 0.964 104 N HN 0.083 nan 8.380 nan 0.000 0.447 105 N N -0.231 118.562 118.700 0.155 0.000 2.732 105 N HA 0.123 4.863 4.740 -0.000 0.000 0.230 105 N C -2.332 173.398 175.510 0.367 0.000 1.487 105 N CA -1.214 51.973 53.050 0.229 0.000 0.765 105 N CB 0.808 39.452 38.487 0.260 0.000 1.384 105 N HN -0.147 nan 8.380 nan 0.000 0.530 106 P HA -0.077 nan 4.420 nan 0.000 0.222 106 P C 0.397 177.919 177.300 0.371 0.000 1.147 106 P CA 1.047 64.361 63.100 0.355 0.000 0.790 106 P CB 0.609 32.411 31.700 0.169 0.000 0.780 107 E N -0.204 120.118 120.200 0.204 0.000 2.358 107 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 107 E C 1.300 177.858 176.600 -0.070 0.000 1.010 107 E CA 0.700 57.144 56.400 0.072 0.000 0.856 107 E CB -1.078 28.649 29.700 0.045 0.000 0.795 107 E HN 0.249 nan 8.360 nan 0.000 0.504 108 G N 1.459 110.224 108.800 -0.059 0.000 2.367 108 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.295 108 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.295 108 G C -0.060 174.645 174.900 -0.326 0.000 1.019 108 G CA 0.467 45.261 45.100 -0.509 0.000 1.224 108 G HN 0.302 nan 8.290 nan 0.000 0.510 109 S N 0.452 116.084 115.700 -0.112 0.000 2.537 109 S HA 0.712 5.182 4.470 -0.000 0.000 0.301 109 S C 0.320 174.932 174.600 0.020 0.000 1.092 109 S CA -0.413 57.736 58.200 -0.085 0.000 1.048 109 S CB 1.491 64.703 63.200 0.019 0.000 1.053 109 S HN 0.954 nan 8.310 nan 0.000 0.501 110 H N -1.250 117.785 119.070 -0.060 0.000 2.672 110 H HA -0.117 4.439 4.556 -0.000 0.000 0.325 110 H C -0.620 174.690 175.328 -0.031 0.000 1.158 110 H CA 0.848 56.876 56.048 -0.034 0.000 1.134 110 H CB -1.591 28.165 29.762 -0.010 0.000 1.553 110 H HN 0.723 nan 8.280 nan 0.000 0.419 111 V N 0.960 120.862 119.914 -0.020 0.000 2.789 111 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 111 V C -0.445 175.624 176.094 -0.042 0.000 1.073 111 V CA -0.983 61.301 62.300 -0.027 0.000 0.921 111 V CB 2.622 34.371 31.823 -0.124 0.000 1.009 111 V HN 0.433 nan 8.190 nan 0.000 0.426 112 R N 4.680 125.179 120.500 -0.001 0.000 2.393 112 R HA 0.714 5.054 4.340 -0.000 0.000 0.315 112 R C -1.707 174.595 176.300 0.004 0.000 0.952 112 R CA -0.353 55.745 56.100 -0.004 0.000 0.842 112 R CB 1.832 32.147 30.300 0.025 0.000 1.163 112 R HN 0.637 nan 8.270 nan 0.000 0.450 113 V N 6.320 126.223 119.914 -0.019 0.000 2.488 113 V HA 0.367 4.487 4.120 -0.000 0.000 0.277 113 V C 0.032 176.125 176.094 -0.002 0.000 1.046 113 V CA -0.343 61.952 62.300 -0.008 0.000 0.986 113 V CB 1.065 32.872 31.823 -0.027 0.000 0.989 113 V HN 0.612 nan 8.190 nan 0.000 0.475 114 I N 6.071 126.653 120.570 0.021 0.000 2.498 114 I HA 0.653 4.823 4.170 -0.000 0.000 0.290 114 I C 0.005 176.138 176.117 0.027 0.000 1.032 114 I CA -0.489 60.831 61.300 0.033 0.000 1.073 114 I CB 1.961 40.006 38.000 0.075 0.000 1.251 114 I HN 0.828 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.514 120.500 0.024 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.113 56.100 0.021 0.000 0.921 115 R CB 0.000 30.305 30.300 0.007 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535