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 2hqt_1_Q DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIIXXYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEI 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.306 176.300 0.011 0.000 1.140 3 M CA 0.000 55.305 55.300 0.008 0.000 0.988 3 M CB 0.000 32.606 32.600 0.010 0.000 1.302 4 S N 2.262 117.969 115.700 0.012 0.000 2.592 4 S HA 0.419 4.889 4.470 -0.000 0.000 0.271 4 S C 0.245 174.857 174.600 0.021 0.000 1.326 4 S CA 0.108 58.315 58.200 0.012 0.000 1.024 4 S CB 0.780 63.984 63.200 0.006 0.000 0.921 4 S HN 0.746 nan 8.310 nan 0.000 0.527 5 D N 1.525 121.936 120.400 0.019 0.000 2.178 5 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 5 D C 1.817 178.139 176.300 0.037 0.000 0.974 5 D CA 1.033 55.048 54.000 0.024 0.000 0.841 5 D CB -0.314 40.497 40.800 0.019 0.000 0.953 5 D HN 0.524 nan 8.370 nan 0.000 0.478 6 L N 0.258 121.500 121.223 0.032 0.000 2.027 6 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 6 L C 2.521 179.438 176.870 0.080 0.000 1.074 6 L CA 0.675 55.540 54.840 0.042 0.000 0.745 6 L CB -0.462 41.603 42.059 0.010 0.000 0.898 6 L HN -0.047 nan 8.230 nan 0.000 0.433 7 V N -0.227 119.726 119.914 0.064 0.000 2.287 7 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 7 V C 2.596 178.780 176.094 0.150 0.000 1.053 7 V CA 2.450 64.817 62.300 0.112 0.000 1.027 7 V CB -0.943 30.919 31.823 0.065 0.000 0.646 7 V HN 0.517 nan 8.190 nan 0.000 0.447 8 T N -0.489 114.117 114.554 0.087 0.000 2.635 8 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 8 T C 2.044 176.784 174.700 0.067 0.000 1.040 8 T CA 1.604 63.742 62.100 0.063 0.000 1.156 8 T CB -0.308 68.584 68.868 0.039 0.000 0.863 8 T HN 0.209 nan 8.240 nan 0.000 0.430 9 K N 0.614 121.061 120.400 0.078 0.000 2.020 9 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 9 K C 2.035 178.694 176.600 0.099 0.000 1.050 9 K CA 1.402 57.733 56.287 0.075 0.000 0.929 9 K CB -0.909 31.638 32.500 0.079 0.000 0.714 9 K HN 0.368 nan 8.250 nan 0.000 0.443 10 F N 2.293 122.241 119.950 -0.002 0.000 2.063 10 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 10 F C 1.983 177.779 175.800 -0.006 0.000 1.109 10 F CA 2.037 60.035 58.000 -0.004 0.000 1.212 10 F CB -0.366 38.631 39.000 -0.004 0.000 0.973 10 F HN 0.205 nan 8.300 nan 0.000 0.480 11 E N -0.487 119.659 120.200 -0.090 0.000 2.268 11 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 11 E C 2.167 178.669 176.600 -0.163 0.000 0.995 11 E CA 1.115 57.400 56.400 -0.192 0.000 0.836 11 E CB -0.237 29.444 29.700 -0.032 0.000 0.763 11 E HN 0.524 nan 8.360 nan 0.000 0.491 12 S N 0.162 115.803 115.700 -0.099 0.000 2.522 12 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 12 S C 0.842 175.384 174.600 -0.097 0.000 0.986 12 S CA 0.061 58.218 58.200 -0.073 0.000 0.929 12 S CB -0.096 63.086 63.200 -0.030 0.000 0.769 12 S HN 0.062 nan 8.310 nan 0.000 0.529 13 L N 1.960 123.088 121.223 -0.158 0.000 2.281 13 L HA 0.297 4.636 4.340 -0.000 0.000 0.285 13 L C 1.046 177.808 176.870 -0.180 0.000 1.074 13 L CA -0.765 53.987 54.840 -0.147 0.000 0.817 13 L CB 0.487 42.464 42.059 -0.138 0.000 1.168 13 L HN 0.051 nan 8.230 nan 0.000 0.434 14 I N 2.812 123.315 120.570 -0.112 0.000 2.850 14 I HA -0.444 3.726 4.170 -0.000 0.000 0.221 14 I C 1.505 177.538 176.117 -0.140 0.000 0.864 14 I CA 1.801 63.040 61.300 -0.101 0.000 1.196 14 I CB -0.813 37.157 38.000 -0.050 0.000 0.926 14 I HN 0.501 nan 8.210 nan 0.000 0.373 19 P HA 0.317 nan 4.420 nan 0.000 0.271 19 P C 1.118 178.451 177.300 0.055 0.000 1.233 19 P CA 0.300 63.392 63.100 -0.014 0.000 0.789 19 P CB 1.963 33.683 31.700 0.033 0.000 0.951 20 V N 0.965 120.913 119.914 0.056 0.000 2.970 20 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 20 V C 2.087 178.235 176.094 0.090 0.000 1.100 20 V CA 2.280 64.619 62.300 0.066 0.000 1.122 20 V CB -1.014 30.837 31.823 0.048 0.000 0.721 20 V HN 0.785 nan 8.190 nan 0.000 0.483 21 S N -1.108 114.653 115.700 0.102 0.000 2.603 21 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 21 S C 0.567 175.253 174.600 0.143 0.000 0.967 21 S CA -0.297 57.961 58.200 0.096 0.000 0.920 21 S CB -0.533 62.709 63.200 0.071 0.000 0.773 21 S HN 0.404 nan 8.310 nan 0.000 0.529 22 F N 4.905 124.858 119.950 0.005 0.000 2.571 22 F HA 0.259 4.786 4.527 -0.000 0.000 0.384 22 F C 1.216 177.022 175.800 0.010 0.000 1.058 22 F CA -0.252 57.753 58.000 0.009 0.000 1.200 22 F CB 0.221 39.227 39.000 0.010 0.000 1.077 22 F HN 0.242 nan 8.300 nan 0.000 0.558 23 T N 2.282 116.654 114.554 -0.304 0.000 2.847 23 T HA 0.264 4.614 4.350 -0.000 0.000 0.279 23 T C 1.238 175.795 174.700 -0.238 0.000 0.984 23 T CA -0.732 61.243 62.100 -0.208 0.000 0.988 23 T CB 1.185 69.945 68.868 -0.180 0.000 1.040 23 T HN 0.677 nan 8.240 nan 0.000 0.528 24 K N 0.114 120.443 120.400 -0.118 0.000 2.097 24 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 24 K C 2.299 178.832 176.600 -0.111 0.000 1.049 24 K CA 1.449 57.687 56.287 -0.081 0.000 0.933 24 K CB -0.142 32.334 32.500 -0.040 0.000 0.717 24 K HN 0.779 nan 8.250 nan 0.000 0.442 25 E N 1.216 121.338 120.200 -0.130 0.000 2.058 25 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 25 E C 2.049 178.553 176.600 -0.161 0.000 0.997 25 E CA 1.446 57.776 56.400 -0.118 0.000 0.801 25 E CB 0.169 29.807 29.700 -0.103 0.000 0.746 25 E HN 0.265 nan 8.360 nan 0.000 0.450 26 Q N -0.422 119.186 119.800 -0.321 0.000 2.079 26 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 26 Q C 2.334 178.135 176.000 -0.332 0.000 0.974 26 Q CA 1.346 56.870 55.803 -0.466 0.000 0.840 26 Q CB -0.121 27.976 28.738 -1.068 0.000 0.898 26 Q HN 0.148 nan 8.270 nan 0.000 0.430 27 S N 0.242 115.755 115.700 -0.313 0.000 2.359 27 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 27 S C 2.001 176.643 174.600 0.070 0.000 1.035 27 S CA 1.203 59.452 58.200 0.083 0.000 1.018 27 S CB -0.237 63.028 63.200 0.108 0.000 0.876 27 S HN 0.469 nan 8.310 nan 0.000 0.448 28 A N 0.722 123.541 122.820 -0.001 0.000 1.908 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 28 A C 2.128 179.719 177.584 0.011 0.000 1.181 28 A CA 1.782 53.819 52.037 0.001 0.000 0.627 28 A CB -0.781 18.203 19.000 -0.027 0.000 0.818 28 A HN 0.720 nan 8.150 nan 0.000 0.445 29 Q N -0.766 119.049 119.800 0.025 0.000 2.119 29 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 29 Q C 2.437 178.559 176.000 0.203 0.000 0.972 29 Q CA 1.142 56.990 55.803 0.076 0.000 0.847 29 Q CB -0.381 28.428 28.738 0.119 0.000 0.903 29 Q HN 0.684 nan 8.270 nan 0.000 0.433 30 A N 1.354 124.312 122.820 0.230 0.000 1.883 30 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 30 A C 2.325 180.035 177.584 0.210 0.000 1.186 30 A CA 1.767 53.973 52.037 0.281 0.000 0.624 30 A CB -0.918 18.265 19.000 0.305 0.000 0.822 30 A HN 0.406 nan 8.150 nan 0.000 0.444 31 A N -0.924 121.975 122.820 0.132 0.000 1.933 31 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 31 A C 2.116 179.714 177.584 0.024 0.000 1.175 31 A CA 1.764 53.847 52.037 0.077 0.000 0.628 31 A CB -0.565 18.464 19.000 0.048 0.000 0.814 31 A HN 0.667 nan 8.150 nan 0.000 0.444 32 Q N -1.639 118.140 119.800 -0.036 0.000 2.084 32 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 32 Q C 1.909 177.753 176.000 -0.260 0.000 0.978 32 Q CA 1.821 57.512 55.803 -0.187 0.000 0.844 32 Q CB -0.249 28.314 28.738 -0.292 0.000 0.898 32 Q HN 0.890 nan 8.270 nan 0.000 0.426 33 W N 0.372 121.660 121.300 -0.021 0.000 2.436 33 W HA -0.138 4.522 4.660 0.000 0.000 0.284 33 W C 2.786 179.299 176.519 -0.010 0.000 1.225 33 W CA 1.218 58.544 57.345 -0.031 0.000 1.271 33 W CB -0.236 29.232 29.460 0.012 0.000 1.114 33 W HN 0.302 nan 8.180 nan 0.000 0.559 34 E N -0.041 120.289 120.200 0.216 0.000 2.085 34 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 34 E C 1.821 178.454 176.600 0.056 0.000 0.994 34 E CA 1.896 58.380 56.400 0.139 0.000 0.801 34 E CB -1.187 28.584 29.700 0.118 0.000 0.743 34 E HN 0.205 nan 8.360 nan 0.000 0.453 35 S N -0.612 115.090 115.700 0.004 0.000 2.368 35 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 35 S C 2.244 176.804 174.600 -0.066 0.000 1.029 35 S CA 1.344 59.522 58.200 -0.038 0.000 0.988 35 S CB -0.448 62.711 63.200 -0.069 0.000 0.838 35 S HN 0.431 nan 8.310 nan 0.000 0.462 36 V N 2.344 122.177 119.914 -0.135 0.000 2.282 36 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 36 V C 2.396 178.476 176.094 -0.022 0.000 1.057 36 V CA 2.101 64.286 62.300 -0.192 0.000 1.032 36 V CB -0.737 30.869 31.823 -0.361 0.000 0.645 36 V HN 0.480 nan 8.190 nan 0.000 0.447 37 L N -0.686 120.568 121.223 0.052 0.000 1.994 37 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 37 L C 2.637 179.524 176.870 0.029 0.000 1.071 37 L CA 1.784 56.664 54.840 0.066 0.000 0.745 37 L CB -0.683 41.432 42.059 0.093 0.000 0.892 37 L HN 0.267 nan 8.230 nan 0.000 0.431 38 K N -0.026 120.382 120.400 0.014 0.000 2.147 38 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 38 K C 2.102 178.704 176.600 0.003 0.000 1.049 38 K CA 1.726 58.015 56.287 0.002 0.000 0.936 38 K CB -0.152 32.346 32.500 -0.003 0.000 0.722 38 K HN 0.399 nan 8.250 nan 0.000 0.446 39 S N -0.662 115.040 115.700 0.003 0.000 2.593 39 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 39 S C 1.229 175.842 174.600 0.023 0.000 0.966 39 S CA 0.323 58.528 58.200 0.009 0.000 0.914 39 S CB 0.343 63.545 63.200 0.004 0.000 0.776 39 S HN 0.401 nan 8.310 nan 0.000 0.523 40 G N 1.361 110.177 108.800 0.027 0.000 2.176 40 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 40 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 40 G C 0.201 175.139 174.900 0.063 0.000 1.024 40 G CA 0.369 45.492 45.100 0.039 0.000 0.755 40 G HN 0.601 nan 8.290 nan 0.000 0.507 41 Q N -0.995 118.854 119.800 0.080 0.000 2.201 41 Q HA 0.367 4.707 4.340 -0.000 0.000 0.236 41 Q C 2.120 178.268 176.000 0.247 0.000 0.857 41 Q CA -0.407 55.490 55.803 0.157 0.000 1.025 41 Q CB 0.261 29.113 28.738 0.190 0.000 1.124 41 Q HN 0.547 nan 8.270 nan 0.000 0.473 42 I N 0.920 121.593 120.570 0.170 0.000 2.208 42 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 42 I C 2.317 178.559 176.117 0.209 0.000 1.097 42 I CA 1.917 63.342 61.300 0.208 0.000 1.363 42 I CB 0.035 38.118 38.000 0.139 0.000 1.051 42 I HN 0.283 nan 8.210 nan 0.000 0.413 43 Q N 0.727 120.609 119.800 0.137 0.000 2.050 43 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 43 Q C -0.712 175.351 176.000 0.106 0.000 0.980 43 Q CA 2.114 57.974 55.803 0.095 0.000 0.840 43 Q CB -0.854 27.921 28.738 0.061 0.000 0.898 43 Q HN 0.396 nan 8.270 nan 0.000 0.424 44 P HA -0.119 nan 4.420 nan 0.000 0.234 44 P C -0.067 177.175 177.300 -0.096 0.000 1.167 44 P CA 1.190 64.291 63.100 0.002 0.000 0.763 44 P CB -0.001 31.673 31.700 -0.043 0.000 0.835 45 H N -1.089 118.044 119.070 0.105 0.000 2.586 45 H HA 0.251 4.807 4.556 -0.000 0.000 0.273 45 H C 1.906 177.371 175.328 0.228 0.000 0.997 45 H CA -0.096 56.045 56.048 0.155 0.000 1.177 45 H CB 0.233 30.106 29.762 0.185 0.000 1.471 45 H HN 0.147 nan 8.280 nan 0.000 0.538 46 L N 0.402 121.767 121.223 0.237 0.000 2.042 46 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 46 L C 1.917 178.932 176.870 0.242 0.000 1.076 46 L CA 1.192 56.141 54.840 0.181 0.000 0.749 46 L CB -0.137 41.964 42.059 0.069 0.000 0.893 46 L HN 0.135 nan 8.230 nan 0.000 0.432 47 D N -0.549 119.988 120.400 0.229 0.000 2.117 47 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 47 D C 2.111 178.513 176.300 0.171 0.000 0.982 47 D CA 0.983 55.100 54.000 0.195 0.000 0.828 47 D CB -0.132 40.739 40.800 0.117 0.000 0.967 47 D HN 0.364 nan 8.370 nan 0.000 0.464 48 Q N 0.004 119.913 119.800 0.182 0.000 2.084 48 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 48 Q C 2.235 178.406 176.000 0.285 0.000 0.978 48 Q CA 0.838 56.771 55.803 0.216 0.000 0.844 48 Q CB -0.124 28.756 28.738 0.237 0.000 0.898 48 Q HN 0.190 nan 8.270 nan 0.000 0.426 49 L N 1.309 122.733 121.223 0.335 0.000 2.046 49 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 49 L C 1.987 178.856 176.870 -0.002 0.000 1.077 49 L CA 1.951 56.849 54.840 0.096 0.000 0.747 49 L CB -0.858 41.127 42.059 -0.123 0.000 0.896 49 L HN 0.303 nan 8.230 nan 0.000 0.432 50 N N -0.594 118.167 118.700 0.102 0.000 2.120 50 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 50 N C 1.938 177.545 175.510 0.161 0.000 1.024 50 N CA 1.582 54.729 53.050 0.160 0.000 0.852 50 N CB -0.071 38.562 38.487 0.242 0.000 1.003 50 N HN 0.382 nan 8.380 nan 0.000 0.424 51 L N 1.223 122.518 121.223 0.121 0.000 2.056 51 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 51 L C 2.227 179.096 176.870 -0.001 0.000 1.078 51 L CA 1.138 56.014 54.840 0.060 0.000 0.749 51 L CB -0.680 41.417 42.059 0.063 0.000 0.901 51 L HN -0.062 nan 8.230 nan 0.000 0.433 52 V N -0.182 119.748 119.914 0.028 0.000 2.287 52 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 52 V C 2.521 178.559 176.094 -0.093 0.000 1.053 52 V CA 2.143 64.442 62.300 -0.002 0.000 1.027 52 V CB -0.562 31.302 31.823 0.068 0.000 0.646 52 V HN 0.437 nan 8.190 nan 0.000 0.447 53 L N -0.568 120.576 121.223 -0.132 0.000 2.376 53 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 53 L C 2.609 179.374 176.870 -0.175 0.000 1.133 53 L CA 0.968 55.706 54.840 -0.169 0.000 0.816 53 L CB -0.580 41.362 42.059 -0.195 0.000 0.933 53 L HN 0.261 nan 8.230 nan 0.000 0.449 54 R N 0.429 120.751 120.500 -0.297 0.000 2.103 54 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 54 R C 1.011 177.107 176.300 -0.341 0.000 1.142 54 R CA 2.009 57.712 56.100 -0.663 0.000 0.960 54 R CB 0.044 29.962 30.300 -0.637 0.000 0.858 54 R HN 0.339 nan 8.270 nan 0.000 0.439 55 D N -0.840 119.433 120.400 -0.211 0.000 2.407 55 D HA 0.123 4.763 4.640 -0.000 0.000 0.208 55 D C -0.435 175.794 176.300 -0.117 0.000 1.083 55 D CA 0.226 54.141 54.000 -0.142 0.000 0.844 55 D CB 0.392 41.130 40.800 -0.103 0.000 0.967 55 D HN 0.153 nan 8.370 nan 0.000 0.506 56 N N -0.092 118.529 118.700 -0.133 0.000 2.295 56 N HA 0.142 4.882 4.740 -0.000 0.000 0.293 56 N C 0.585 175.978 175.510 -0.196 0.000 1.040 56 N CA -0.145 52.830 53.050 -0.126 0.000 0.840 56 N CB 2.437 40.874 38.487 -0.084 0.000 1.468 56 N HN -0.279 nan 8.380 nan 0.000 0.478 57 T N 0.947 115.344 114.554 -0.262 0.000 2.708 57 T HA 0.014 4.363 4.350 -0.000 0.000 0.266 57 T C 0.288 174.544 174.700 -0.740 0.000 1.037 57 T CA 1.558 63.329 62.100 -0.547 0.000 1.146 57 T CB -0.074 68.381 68.868 -0.688 0.000 0.865 57 T HN 0.406 nan 8.240 nan 0.000 0.435 58 F N -1.414 118.505 119.950 -0.052 0.000 2.611 58 F HA 0.495 5.022 4.527 -0.000 0.000 0.324 58 F C 1.100 176.845 175.800 -0.092 0.000 1.061 58 F CA -1.167 56.823 58.000 -0.017 0.000 0.954 58 F CB 1.310 40.328 39.000 0.029 0.000 1.301 58 F HN -0.209 nan 8.300 nan 0.000 0.482 59 I N 0.670 121.273 120.570 0.056 0.000 2.264 59 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 59 I C 1.144 177.256 176.117 -0.009 0.000 1.111 59 I CA 1.214 62.412 61.300 -0.170 0.000 1.382 59 I CB -0.212 37.542 38.000 -0.410 0.000 1.060 59 I HN 0.292 nan 8.210 nan 0.000 0.418 60 V N 0.540 120.516 119.914 0.103 0.000 3.099 60 V HA 0.145 4.265 4.120 -0.000 0.000 0.356 60 V C 0.570 176.740 176.094 0.126 0.000 1.364 60 V CA 0.113 62.500 62.300 0.145 0.000 1.229 60 V CB -0.361 31.605 31.823 0.238 0.000 1.227 60 V HN 0.512 nan 8.190 nan 0.000 0.493 61 S N 0.641 116.407 115.700 0.110 0.000 3.698 61 S HA -0.156 4.314 4.470 -0.000 0.000 0.338 61 S C 0.601 175.271 174.600 0.117 0.000 1.089 61 S CA 0.948 59.195 58.200 0.079 0.000 0.991 61 S CB -1.790 61.424 63.200 0.023 0.000 0.909 61 S HN 0.931 nan 8.310 nan 0.000 0.485 62 T N -1.406 113.267 114.554 0.199 0.000 2.944 62 T HA 0.745 5.095 4.350 -0.000 0.000 0.284 62 T C 1.173 175.999 174.700 0.210 0.000 1.010 62 T CA -1.135 61.075 62.100 0.182 0.000 1.025 62 T CB 1.087 70.067 68.868 0.187 0.000 1.079 62 T HN 0.113 nan 8.240 nan 0.000 0.516 63 L N -0.446 120.818 121.223 0.070 0.000 2.492 63 L HA 0.261 4.601 4.340 -0.000 0.000 0.223 63 L C -0.074 176.798 176.870 0.003 0.000 1.132 63 L CA 0.414 55.255 54.840 0.002 0.000 0.850 63 L CB -0.314 41.617 42.059 -0.212 0.000 0.966 63 L HN 0.614 nan 8.230 nan 0.000 0.454 64 Y N -1.125 119.168 120.300 -0.013 0.000 2.545 64 Y HA 0.387 4.937 4.550 -0.000 0.000 0.348 64 Y C -2.187 173.291 175.900 -0.702 0.000 1.002 64 Y CA -2.908 55.010 58.100 -0.303 0.000 1.039 64 Y CB 1.819 40.180 38.460 -0.166 0.000 1.271 64 Y HN -0.241 nan 8.280 nan 0.000 0.467 65 P HA 0.049 nan 4.420 nan 0.000 0.269 65 P C -0.440 176.686 177.300 -0.290 0.000 1.215 65 P CA -0.047 62.569 63.100 -0.806 0.000 0.780 65 P CB 0.798 32.133 31.700 -0.608 0.000 0.898 66 T N -2.999 111.460 114.554 -0.158 0.000 2.938 66 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 66 T C 1.457 176.076 174.700 -0.135 0.000 1.028 66 T CA -0.007 62.027 62.100 -0.110 0.000 1.005 66 T CB 0.650 69.490 68.868 -0.046 0.000 1.157 66 T HN 0.344 nan 8.240 nan 0.000 0.550 67 S N 0.355 115.947 115.700 -0.179 0.000 2.407 67 S HA -0.195 4.275 4.470 -0.000 0.000 0.235 67 S C 1.820 176.171 174.600 -0.415 0.000 1.036 67 S CA 2.034 60.022 58.200 -0.355 0.000 1.013 67 S CB -1.704 61.325 63.200 -0.286 0.000 0.820 67 S HN 0.803 nan 8.310 nan 0.000 0.476 68 T N 2.252 116.742 114.554 -0.107 0.000 2.746 68 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 68 T C 1.493 176.232 174.700 0.064 0.000 1.039 68 T CA 1.557 63.681 62.100 0.039 0.000 1.142 68 T CB -0.640 68.299 68.868 0.118 0.000 0.866 68 T HN 0.536 nan 8.240 nan 0.000 0.444 69 D N 0.768 121.223 120.400 0.091 0.000 2.123 69 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 69 D C 2.259 178.718 176.300 0.264 0.000 0.992 69 D CA 0.965 55.150 54.000 0.307 0.000 0.833 69 D CB -0.173 40.817 40.800 0.316 0.000 0.954 69 D HN 0.230 nan 8.370 nan 0.000 0.455 70 V N 1.561 121.494 119.914 0.031 0.000 2.307 70 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 70 V C 2.249 178.462 176.094 0.199 0.000 1.045 70 V CA 1.524 63.849 62.300 0.042 0.000 1.024 70 V CB -0.593 31.168 31.823 -0.103 0.000 0.651 70 V HN 0.214 nan 8.190 nan 0.000 0.449 71 H N -0.323 118.841 119.070 0.156 0.000 2.353 71 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 71 H C 2.351 177.775 175.328 0.161 0.000 1.090 71 H CA 1.599 57.728 56.048 0.134 0.000 1.327 71 H CB -0.634 29.193 29.762 0.108 0.000 1.383 71 H HN 0.294 nan 8.280 nan 0.000 0.508 72 V N 1.051 121.158 119.914 0.321 0.000 2.307 72 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 72 V C 2.330 178.649 176.094 0.377 0.000 1.045 72 V CA 1.564 64.025 62.300 0.269 0.000 1.024 72 V CB -0.834 31.045 31.823 0.093 0.000 0.651 72 V HN 0.225 nan 8.190 nan 0.000 0.449 73 F N 1.325 121.480 119.950 0.342 0.000 2.154 73 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 73 F C 2.386 178.210 175.800 0.040 0.000 1.087 73 F CA 2.280 60.338 58.000 0.097 0.000 1.274 73 F CB -0.275 38.571 39.000 -0.257 0.000 1.009 73 F HN 0.210 nan 8.300 nan 0.000 0.485 74 E N -0.403 119.800 120.200 0.006 0.000 2.171 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 74 E C 2.099 178.607 176.600 -0.152 0.000 0.997 74 E CA 1.629 57.967 56.400 -0.104 0.000 0.810 74 E CB -0.084 29.661 29.700 0.074 0.000 0.738 74 E HN 0.387 nan 8.360 nan 0.000 0.467 75 V N -0.082 119.795 119.914 -0.061 0.000 2.575 75 V HA -0.011 4.109 4.120 -0.000 0.000 0.242 75 V C 2.109 178.159 176.094 -0.072 0.000 1.045 75 V CA 1.231 63.506 62.300 -0.042 0.000 1.065 75 V CB 0.026 31.867 31.823 0.030 0.000 0.717 75 V HN 0.302 nan 8.190 nan 0.000 0.467 76 A N 0.160 122.950 122.820 -0.050 0.000 1.969 76 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 76 A C 2.101 179.608 177.584 -0.128 0.000 1.169 76 A CA 1.795 53.822 52.037 -0.016 0.000 0.635 76 A CB -0.444 18.668 19.000 0.186 0.000 0.810 76 A HN 0.428 nan 8.150 nan 0.000 0.445 77 L N 0.783 121.797 121.223 -0.348 0.000 1.976 77 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 77 L C -0.805 175.934 176.870 -0.218 0.000 1.071 77 L CA 2.629 57.231 54.840 -0.398 0.000 0.746 77 L CB -1.263 40.298 42.059 -0.831 0.000 0.890 77 L HN 0.184 nan 8.230 nan 0.000 0.432 78 P HA -0.154 nan 4.420 nan 0.000 0.218 78 P C 2.041 179.293 177.300 -0.080 0.000 1.149 78 P CA 1.133 64.164 63.100 -0.114 0.000 0.817 78 P CB -0.191 31.450 31.700 -0.098 0.000 0.785 79 L N -0.439 120.734 121.223 -0.083 0.000 2.027 79 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 79 L C 2.238 179.061 176.870 -0.078 0.000 1.074 79 L CA 1.897 56.698 54.840 -0.064 0.000 0.745 79 L CB -1.347 40.678 42.059 -0.057 0.000 0.898 79 L HN -0.187 nan 8.230 nan 0.000 0.433 80 I N -0.257 120.249 120.570 -0.106 0.000 2.226 80 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 80 I C 2.474 178.557 176.117 -0.056 0.000 1.100 80 I CA 1.253 62.480 61.300 -0.121 0.000 1.374 80 I CB -1.025 36.894 38.000 -0.136 0.000 1.057 80 I HN 0.364 nan 8.210 nan 0.000 0.413 81 K N 0.481 120.853 120.400 -0.047 0.000 2.103 81 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 81 K C 1.683 178.285 176.600 0.003 0.000 1.048 81 K CA 1.554 57.833 56.287 -0.013 0.000 0.930 81 K CB -0.051 32.434 32.500 -0.025 0.000 0.716 81 K HN 0.277 nan 8.250 nan 0.000 0.444 82 D N 0.610 121.004 120.400 -0.009 0.000 2.149 82 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 82 D C 1.903 178.215 176.300 0.020 0.000 0.972 82 D CA 0.811 54.813 54.000 0.004 0.000 0.835 82 D CB -0.024 40.773 40.800 -0.005 0.000 0.966 82 D HN 0.117 nan 8.370 nan 0.000 0.476 83 L N 0.281 121.514 121.223 0.017 0.000 2.046 83 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 83 L C 2.531 179.453 176.870 0.087 0.000 1.077 83 L CA 0.631 55.501 54.840 0.049 0.000 0.747 83 L CB -0.403 41.678 42.059 0.037 0.000 0.896 83 L HN -0.064 nan 8.230 nan 0.000 0.432 84 V N 0.156 120.126 119.914 0.093 0.000 2.343 84 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 84 V C 2.777 178.929 176.094 0.096 0.000 1.051 84 V CA 1.820 64.201 62.300 0.135 0.000 1.036 84 V CB -0.955 30.973 31.823 0.176 0.000 0.654 84 V HN 0.488 nan 8.190 nan 0.000 0.451 85 A N 0.665 123.525 122.820 0.067 0.000 1.908 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 85 A C 2.337 179.947 177.584 0.043 0.000 1.181 85 A CA 2.241 54.307 52.037 0.048 0.000 0.627 85 A CB -0.585 18.435 19.000 0.033 0.000 0.818 85 A HN 0.708 nan 8.150 nan 0.000 0.445 86 S N -0.954 114.773 115.700 0.046 0.000 2.577 86 S HA 0.234 4.704 4.470 -0.000 0.000 0.219 86 S C 0.733 175.361 174.600 0.047 0.000 0.962 86 S CA 0.425 58.649 58.200 0.040 0.000 0.921 86 S CB -0.535 62.687 63.200 0.036 0.000 0.789 86 S HN 0.442 nan 8.310 nan 0.000 0.497 87 S N 1.402 117.138 115.700 0.060 0.000 2.562 87 S HA 0.235 4.705 4.470 -0.000 0.000 0.281 87 S C 1.131 175.760 174.600 0.047 0.000 1.333 87 S CA -0.542 57.698 58.200 0.068 0.000 1.052 87 S CB 0.480 63.735 63.200 0.092 0.000 0.884 87 S HN 0.291 nan 8.310 nan 0.000 0.506 88 K N 2.224 122.649 120.400 0.042 0.000 2.296 88 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 88 K C -0.074 176.539 176.600 0.022 0.000 1.048 88 K CA 0.641 56.944 56.287 0.028 0.000 0.966 88 K CB -0.382 32.132 32.500 0.024 0.000 0.754 88 K HN 0.752 nan 8.250 nan 0.000 0.466 89 D N -0.846 119.571 120.400 0.029 0.000 2.452 89 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 89 D C 0.599 176.917 176.300 0.031 0.000 1.366 89 D CA -0.197 53.814 54.000 0.018 0.000 0.986 89 D CB 1.258 42.064 40.800 0.010 0.000 1.420 89 D HN -0.328 nan 8.370 nan 0.000 0.583 90 V N 4.293 124.216 119.914 0.016 0.000 2.343 90 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 90 V C 2.445 178.546 176.094 0.012 0.000 1.051 90 V CA 1.763 64.081 62.300 0.029 0.000 1.036 90 V CB -0.401 31.400 31.823 -0.036 0.000 0.654 90 V HN 0.621 nan 8.190 nan 0.000 0.451 91 K N 0.135 120.503 120.400 -0.053 0.000 2.063 91 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 91 K C 2.313 178.941 176.600 0.045 0.000 1.048 91 K CA 1.927 58.189 56.287 -0.041 0.000 0.928 91 K CB -0.208 32.262 32.500 -0.050 0.000 0.713 91 K HN 0.463 nan 8.250 nan 0.000 0.442 92 S N -0.017 115.703 115.700 0.033 0.000 2.382 92 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 92 S C 1.820 176.442 174.600 0.038 0.000 1.027 92 S CA 1.704 59.917 58.200 0.021 0.000 0.991 92 S CB -0.281 62.924 63.200 0.007 0.000 0.823 92 S HN 0.445 nan 8.310 nan 0.000 0.469 93 T N 0.867 115.488 114.554 0.112 0.000 2.777 93 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 93 T C 1.451 176.292 174.700 0.235 0.000 1.040 93 T CA 1.150 63.355 62.100 0.175 0.000 1.141 93 T CB -0.432 68.595 68.868 0.264 0.000 0.868 93 T HN 0.461 nan 8.240 nan 0.000 0.444 94 Y N 1.492 121.821 120.300 0.050 0.000 2.145 94 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 94 Y C 3.056 178.950 175.900 -0.009 0.000 1.145 94 Y CA 1.077 59.206 58.100 0.048 0.000 1.148 94 Y CB -0.462 38.017 38.460 0.032 0.000 0.981 94 Y HN 0.167 nan 8.280 nan 0.000 0.507 95 T N -1.271 113.359 114.554 0.126 0.000 2.833 95 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 95 T C 1.694 176.334 174.700 -0.099 0.000 1.054 95 T CA 1.805 63.909 62.100 0.006 0.000 1.135 95 T CB -0.397 68.472 68.868 0.002 0.000 0.869 95 T HN 0.348 nan 8.240 nan 0.000 0.466 96 T N 0.277 114.722 114.554 -0.182 0.000 3.023 96 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 96 T C 0.517 174.914 174.700 -0.505 0.000 1.093 96 T CA 0.726 62.586 62.100 -0.400 0.000 1.129 96 T CB -0.179 68.317 68.868 -0.621 0.000 0.899 96 T HN 0.547 nan 8.240 nan 0.000 0.491 97 Y N 0.361 120.625 120.300 -0.061 0.000 2.672 97 Y HA 0.385 4.935 4.550 -0.000 0.000 0.272 97 Y C 1.688 177.495 175.900 -0.155 0.000 1.055 97 Y CA -0.980 57.072 58.100 -0.079 0.000 1.151 97 Y CB 0.294 38.724 38.460 -0.049 0.000 1.190 97 Y HN -0.093 nan 8.280 nan 0.000 0.574 98 R N -0.130 120.261 120.500 -0.182 0.000 2.096 98 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 98 R C 1.155 177.311 176.300 -0.240 0.000 1.139 98 R CA 1.785 57.709 56.100 -0.294 0.000 0.952 98 R CB -0.235 29.743 30.300 -0.537 0.000 0.854 98 R HN 0.559 nan 8.270 nan 0.000 0.436 99 H N 0.074 119.186 119.070 0.071 0.000 2.415 99 H HA 0.064 4.620 4.556 -0.000 0.000 0.297 99 H C 2.294 177.676 175.328 0.091 0.000 1.048 99 H CA 0.768 56.848 56.048 0.053 0.000 1.365 99 H CB -0.210 29.558 29.762 0.010 0.000 1.421 99 H HN 0.180 nan 8.280 nan 0.000 0.533 100 I N 0.881 121.554 120.570 0.172 0.000 2.208 100 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 100 I C 2.374 178.659 176.117 0.281 0.000 1.097 100 I CA 1.056 62.490 61.300 0.224 0.000 1.363 100 I CB -0.300 37.791 38.000 0.151 0.000 1.051 100 I HN 0.109 nan 8.210 nan 0.000 0.413 101 L N 0.287 121.585 121.223 0.125 0.000 2.056 101 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 101 L C 2.826 179.760 176.870 0.107 0.000 1.078 101 L CA 1.224 56.094 54.840 0.049 0.000 0.749 101 L CB -0.622 41.367 42.059 -0.117 0.000 0.901 101 L HN 0.249 nan 8.230 nan 0.000 0.433 102 R N -0.209 120.369 120.500 0.130 0.000 2.096 102 R HA -0.273 4.067 4.340 -0.000 0.000 0.240 102 R C 2.274 178.703 176.300 0.216 0.000 1.139 102 R CA 2.443 58.633 56.100 0.150 0.000 0.952 102 R CB -0.537 29.851 30.300 0.146 0.000 0.854 102 R HN 0.487 nan 8.270 nan 0.000 0.436 103 W N 0.928 122.259 121.300 0.052 0.000 2.453 103 W HA 0.008 4.668 4.660 -0.000 0.000 0.289 103 W C 1.640 178.240 176.519 0.135 0.000 1.215 103 W CA 0.795 58.180 57.345 0.067 0.000 1.297 103 W CB -0.154 29.321 29.460 0.026 0.000 1.113 103 W HN 0.008 nan 8.180 nan 0.000 0.551 104 I N 0.906 121.559 120.570 0.137 0.000 2.208 104 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 104 I C 2.262 178.374 176.117 -0.008 0.000 1.097 104 I CA 2.068 63.384 61.300 0.027 0.000 1.363 104 I CB -0.719 37.381 38.000 0.167 0.000 1.051 104 I HN -0.016 nan 8.210 nan 0.000 0.413 105 D N 0.253 120.677 120.400 0.040 0.000 2.104 105 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 105 D C 2.059 178.341 176.300 -0.030 0.000 0.994 105 D CA 1.557 55.569 54.000 0.020 0.000 0.830 105 D CB -0.215 40.618 40.800 0.056 0.000 0.959 105 D HN 0.387 nan 8.370 nan 0.000 0.452 106 Y N 0.133 120.362 120.300 -0.117 0.000 2.089 106 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 106 Y C 2.289 178.020 175.900 -0.282 0.000 1.139 106 Y CA 1.773 59.796 58.100 -0.129 0.000 1.123 106 Y CB -0.183 38.251 38.460 -0.044 0.000 0.980 106 Y HN -0.079 nan 8.280 nan 0.000 0.493 107 M N 0.654 120.053 119.600 -0.334 0.000 2.175 107 M HA -0.220 4.260 4.480 -0.000 0.000 0.264 107 M C 2.215 177.996 176.300 -0.865 0.000 1.063 107 M CA 2.000 56.828 55.300 -0.786 0.000 1.119 107 M CB -1.365 30.318 32.600 -1.529 0.000 1.377 107 M HN 0.604 nan 8.290 nan 0.000 0.415 108 Q N -0.664 118.789 119.800 -0.579 0.000 2.230 108 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 108 Q C 1.581 177.470 176.000 -0.184 0.000 0.963 108 Q CA 1.193 56.875 55.803 -0.201 0.000 0.866 108 Q CB -0.308 28.500 28.738 0.118 0.000 0.931 108 Q HN 0.357 nan 8.270 nan 0.000 0.452 109 N N 1.054 119.610 118.700 -0.239 0.000 2.109 109 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 109 N C 1.772 177.115 175.510 -0.278 0.000 1.034 109 N CA 0.948 53.861 53.050 -0.227 0.000 0.846 109 N CB -0.301 38.036 38.487 -0.250 0.000 1.010 109 N HN 0.246 nan 8.380 nan 0.000 0.425 110 L N 1.124 122.100 121.223 -0.413 0.000 1.997 110 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 110 L C 1.658 178.371 176.870 -0.262 0.000 1.074 110 L CA 1.585 56.195 54.840 -0.383 0.000 0.763 110 L CB -0.408 41.375 42.059 -0.460 0.000 0.890 110 L HN 0.173 nan 8.230 nan 0.000 0.434 111 L N -0.674 120.390 121.223 -0.266 0.000 2.612 111 L HA 0.074 4.414 4.340 -0.000 0.000 0.230 111 L C 0.392 177.202 176.870 -0.100 0.000 1.140 111 L CA 0.060 54.798 54.840 -0.170 0.000 0.896 111 L CB -0.497 41.463 42.059 -0.166 0.000 1.065 111 L HN 0.324 nan 8.230 nan 0.000 0.447 112 E N -0.526 119.608 120.200 -0.109 0.000 2.320 112 E HA -0.170 4.180 4.350 -0.000 0.000 0.234 112 E C -0.113 176.467 176.600 -0.032 0.000 1.183 112 E CA -0.167 56.191 56.400 -0.070 0.000 0.713 112 E CB -1.571 28.091 29.700 -0.064 0.000 1.226 112 E HN 0.159 nan 8.360 nan 0.000 0.382 113 V N 1.466 121.372 119.914 -0.013 0.000 2.999 113 V HA 0.014 4.134 4.120 -0.000 0.000 0.307 113 V C 1.212 177.312 176.094 0.010 0.000 1.084 113 V CA 0.640 62.958 62.300 0.029 0.000 1.155 113 V CB 1.441 33.319 31.823 0.093 0.000 0.975 113 V HN 0.483 nan 8.190 nan 0.000 0.490 114 S N 2.766 118.472 115.700 0.011 0.000 2.585 114 S HA 0.074 4.544 4.470 -0.000 0.000 0.273 114 S C 1.336 175.939 174.600 0.005 0.000 1.339 114 S CA 0.284 58.486 58.200 0.003 0.000 1.028 114 S CB 1.150 64.351 63.200 0.001 0.000 0.906 114 S HN 0.742 nan 8.310 nan 0.000 0.528 115 S N 1.593 117.294 115.700 0.002 0.000 2.399 115 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 115 S C 1.818 176.421 174.600 0.006 0.000 1.022 115 S CA 1.761 59.964 58.200 0.004 0.000 0.983 115 S CB -1.009 62.192 63.200 0.002 0.000 0.803 115 S HN 0.881 nan 8.310 nan 0.000 0.480 116 T N 1.492 116.048 114.554 0.004 0.000 2.788 116 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 116 T C 1.157 175.858 174.700 0.001 0.000 1.044 116 T CA 1.406 63.508 62.100 0.003 0.000 1.139 116 T CB -0.291 68.577 68.868 0.000 0.000 0.867 116 T HN 0.395 nan 8.240 nan 0.000 0.454 117 D N 0.417 120.818 120.400 0.000 0.000 2.346 117 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 117 D C 0.853 177.151 176.300 -0.003 0.000 1.001 117 D CA 0.323 54.319 54.000 -0.007 0.000 0.871 117 D CB 0.108 40.903 40.800 -0.009 0.000 0.943 117 D HN 0.349 nan 8.370 nan 0.000 0.518 118 K N 0.853 121.261 120.400 0.013 0.000 2.336 118 K HA 0.144 4.464 4.320 -0.000 0.000 0.262 118 K C 0.375 176.988 176.600 0.022 0.000 0.992 118 K CA -0.294 56.010 56.287 0.027 0.000 0.927 118 K CB 1.064 33.581 32.500 0.029 0.000 0.956 118 K HN 0.059 nan 8.250 nan 0.000 0.495 119 L N 1.347 122.587 121.223 0.029 0.000 2.290 119 L HA 0.172 4.512 4.340 -0.000 0.000 0.284 119 L C 0.137 177.040 176.870 0.055 0.000 1.078 119 L CA -0.391 54.469 54.840 0.034 0.000 0.815 119 L CB 0.647 42.717 42.059 0.019 0.000 1.162 119 L HN 0.747 nan 8.230 nan 0.000 0.435 120 E N 5.113 125.357 120.200 0.073 0.000 2.481 120 E HA 0.426 4.776 4.350 -0.000 0.000 0.240 120 E C 0.027 176.715 176.600 0.147 0.000 1.193 120 E CA 1.038 57.495 56.400 0.095 0.000 0.955 120 E CB -0.898 28.861 29.700 0.098 0.000 1.006 120 E HN 1.592 nan 8.360 nan 0.000 0.483 121 I N 0.000 120.640 120.570 0.116 0.000 2.984 121 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 121 I CA 0.000 61.388 61.300 0.147 0.000 1.566 121 I CB 0.000 38.144 38.000 0.240 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494