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 1cgq_1_A DATA FIRST_RESID 0 DATA SEQUENCE PAMFIVNTNV PRASVPDGFL SELTQQLAQA TGKPPQYIAV HVVPDQLMAF DATA SEQUENCE GGSSEPCALC SLHSIGKIGG AQNRSYSKLL CGLLAERLRI SPDRVYINYY DATA SEQUENCE DMNAANVGWN NSTFA 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.173 177.300 -0.211 0.000 1.155 0 P CA 0.000 62.823 63.100 -0.461 0.000 0.800 0 P CB 0.000 31.226 31.700 -0.791 0.000 0.726 1 A N 1.548 124.324 122.820 -0.074 0.000 2.574 1 A HA 0.879 5.199 4.320 -0.000 0.000 0.297 1 A C -1.563 176.061 177.584 0.065 0.000 1.062 1 A CA -0.693 51.345 52.037 0.002 0.000 0.686 1 A CB 1.422 20.407 19.000 -0.024 0.000 1.285 1 A HN 0.417 nan 8.150 nan 0.000 0.403 2 M N 1.452 121.134 119.600 0.137 0.000 2.393 2 M HA 0.633 5.113 4.480 -0.000 0.000 0.299 2 M C -1.223 175.243 176.300 0.277 0.000 1.103 2 M CA -0.137 55.267 55.300 0.174 0.000 0.910 2 M CB 2.339 35.023 32.600 0.140 0.000 1.659 2 M HN 0.656 nan 8.290 nan 0.000 0.445 3 F N 4.396 124.390 119.950 0.073 0.000 2.518 3 F HA 0.754 5.281 4.527 -0.000 0.000 0.323 3 F C -1.766 174.077 175.800 0.073 0.000 1.129 3 F CA -1.074 56.960 58.000 0.056 0.000 0.920 3 F CB 1.132 40.127 39.000 -0.007 0.000 1.160 3 F HN 0.379 nan 8.300 nan 0.000 0.440 4 I N 6.805 126.978 120.570 -0.662 0.000 2.509 4 I HA 0.512 4.681 4.170 -0.000 0.000 0.293 4 I C -0.898 174.724 176.117 -0.826 0.000 1.020 4 I CA -1.154 59.811 61.300 -0.557 0.000 1.088 4 I CB 1.336 39.174 38.000 -0.270 0.000 1.267 4 I HN 0.278 nan 8.210 nan 0.000 0.430 5 V N 5.438 125.028 119.914 -0.541 0.000 2.444 5 V HA 0.422 4.542 4.120 -0.000 0.000 0.294 5 V C -0.347 175.635 176.094 -0.186 0.000 1.022 5 V CA -0.697 61.416 62.300 -0.312 0.000 0.850 5 V CB 1.628 33.417 31.823 -0.057 0.000 0.992 5 V HN 0.708 nan 8.190 nan 0.000 0.426 6 N N 2.176 120.800 118.700 -0.127 0.000 2.417 6 N HA 0.703 5.443 4.740 -0.000 0.000 0.274 6 N C -0.555 174.936 175.510 -0.031 0.000 0.987 6 N CA -0.286 52.713 53.050 -0.086 0.000 0.912 6 N CB 2.085 40.531 38.487 -0.068 0.000 1.177 6 N HN 0.724 nan 8.380 nan 0.000 0.490 7 T N 0.029 114.569 114.554 -0.023 0.000 2.868 7 T HA 0.262 4.612 4.350 -0.000 0.000 0.306 7 T C -0.094 174.599 174.700 -0.012 0.000 1.224 7 T CA -0.780 61.314 62.100 -0.011 0.000 1.012 7 T CB 0.730 69.591 68.868 -0.013 0.000 1.221 7 T HN 0.616 nan 8.240 nan 0.000 0.499 8 N N 1.902 120.596 118.700 -0.010 0.000 2.336 8 N HA 0.065 4.805 4.740 -0.000 0.000 0.189 8 N C 0.415 175.913 175.510 -0.019 0.000 1.113 8 N CA -0.008 53.037 53.050 -0.009 0.000 0.858 8 N CB -0.273 38.213 38.487 -0.001 0.000 0.970 8 N HN 0.302 nan 8.380 nan 0.000 0.471 9 V N 3.577 123.473 119.914 -0.031 0.000 2.655 9 V HA 0.131 4.250 4.120 -0.000 0.000 0.300 9 V C -1.764 174.307 176.094 -0.039 0.000 1.044 9 V CA -1.113 61.161 62.300 -0.044 0.000 1.095 9 V CB 0.854 32.636 31.823 -0.067 0.000 0.952 9 V HN 0.230 nan 8.190 nan 0.000 0.485 10 P HA 0.105 nan 4.420 nan 0.000 0.272 10 P C 0.359 177.639 177.300 -0.033 0.000 1.223 10 P CA -0.406 62.677 63.100 -0.028 0.000 0.784 10 P CB 0.868 32.553 31.700 -0.024 0.000 0.923 11 R N 3.719 124.207 120.500 -0.019 0.000 2.119 11 R HA -0.201 4.138 4.340 -0.000 0.000 0.246 11 R C 2.118 178.406 176.300 -0.020 0.000 1.146 11 R CA 2.482 58.575 56.100 -0.012 0.000 0.962 11 R CB -1.641 28.660 30.300 0.003 0.000 0.863 11 R HN 0.555 nan 8.270 nan 0.000 0.442 12 A N -0.946 121.861 122.820 -0.020 0.000 2.125 12 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 12 A C 1.957 179.519 177.584 -0.038 0.000 1.156 12 A CA 1.666 53.690 52.037 -0.022 0.000 0.671 12 A CB -0.319 18.672 19.000 -0.016 0.000 0.794 12 A HN 0.409 nan 8.150 nan 0.000 0.459 13 S N -0.726 114.941 115.700 -0.056 0.000 2.558 13 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 13 S C 0.443 174.962 174.600 -0.134 0.000 0.975 13 S CA -0.052 58.099 58.200 -0.082 0.000 0.912 13 S CB 0.048 63.199 63.200 -0.082 0.000 0.776 13 S HN 0.231 nan 8.310 nan 0.000 0.526 14 V N 5.642 125.476 119.914 -0.134 0.000 2.405 14 V HA 0.202 4.322 4.120 -0.000 0.000 0.264 14 V C -1.824 174.203 176.094 -0.112 0.000 1.048 14 V CA -1.904 60.269 62.300 -0.210 0.000 0.966 14 V CB 0.068 31.820 31.823 -0.119 0.000 1.015 14 V HN 0.238 nan 8.190 nan 0.000 0.477 15 P HA 0.146 nan 4.420 nan 0.000 0.272 15 P C -0.488 176.852 177.300 0.067 0.000 1.223 15 P CA -0.459 62.631 63.100 -0.017 0.000 0.784 15 P CB 0.794 32.487 31.700 -0.011 0.000 0.923 16 D N 0.623 121.059 120.400 0.060 0.000 2.455 16 D HA 0.239 4.879 4.640 -0.000 0.000 0.241 16 D C 1.619 177.981 176.300 0.103 0.000 1.138 16 D CA 1.585 55.630 54.000 0.076 0.000 0.877 16 D CB 0.069 40.899 40.800 0.049 0.000 1.187 16 D HN 0.721 nan 8.370 nan 0.000 0.451 17 G N 1.771 110.639 108.800 0.114 0.000 2.175 17 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.244 17 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.244 17 G C 0.912 175.903 174.900 0.153 0.000 0.982 17 G CA 0.248 45.412 45.100 0.106 0.000 0.641 17 G HN 0.470 nan 8.290 nan 0.000 0.527 18 F N 0.990 120.960 119.950 0.033 0.000 2.095 18 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 18 F C 2.424 178.257 175.800 0.056 0.000 1.104 18 F CA 2.314 60.340 58.000 0.043 0.000 1.232 18 F CB -0.383 38.644 39.000 0.045 0.000 0.987 18 F HN 0.168 nan 8.300 nan 0.000 0.475 19 L N -0.447 120.785 121.223 0.016 0.000 2.083 19 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 19 L C 2.558 179.384 176.870 -0.074 0.000 1.083 19 L CA 1.742 56.538 54.840 -0.074 0.000 0.752 19 L CB -1.289 40.791 42.059 0.035 0.000 0.899 19 L HN 0.032 nan 8.230 nan 0.000 0.433 20 S N -1.056 114.629 115.700 -0.025 0.000 2.368 20 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 20 S C 1.948 176.520 174.600 -0.047 0.000 1.029 20 S CA 1.188 59.375 58.200 -0.021 0.000 0.988 20 S CB -0.161 63.042 63.200 0.005 0.000 0.838 20 S HN 0.501 nan 8.310 nan 0.000 0.462 21 E N 1.093 121.259 120.200 -0.058 0.000 2.077 21 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 21 E C 1.967 178.489 176.600 -0.129 0.000 0.989 21 E CA 0.857 57.218 56.400 -0.066 0.000 0.800 21 E CB -0.156 29.532 29.700 -0.020 0.000 0.746 21 E HN 0.406 nan 8.360 nan 0.000 0.452 22 L N 0.391 121.472 121.223 -0.236 0.000 2.046 22 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 22 L C 2.662 179.443 176.870 -0.148 0.000 1.077 22 L CA 1.655 56.347 54.840 -0.247 0.000 0.747 22 L CB -0.599 41.274 42.059 -0.309 0.000 0.896 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 T N -0.872 113.624 114.554 -0.097 0.000 2.684 23 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 23 T C 1.882 176.547 174.700 -0.058 0.000 1.036 23 T CA 1.417 63.483 62.100 -0.056 0.000 1.148 23 T CB -0.181 68.668 68.868 -0.031 0.000 0.863 23 T HN 0.409 nan 8.240 nan 0.000 0.436 24 Q N 0.306 120.073 119.800 -0.056 0.000 2.046 24 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 24 Q C 2.703 178.673 176.000 -0.050 0.000 0.975 24 Q CA 0.862 56.639 55.803 -0.043 0.000 0.836 24 Q CB -0.140 28.579 28.738 -0.031 0.000 0.896 24 Q HN 0.421 nan 8.270 nan 0.000 0.428 25 Q N 0.575 120.334 119.800 -0.067 0.000 2.124 25 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 25 Q C 2.155 178.104 176.000 -0.086 0.000 0.977 25 Q CA 1.083 56.845 55.803 -0.068 0.000 0.850 25 Q CB -0.145 28.544 28.738 -0.082 0.000 0.901 25 Q HN 0.415 nan 8.270 nan 0.000 0.429 26 L N -0.209 120.938 121.223 -0.126 0.000 2.179 26 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 26 L C 2.351 179.160 176.870 -0.101 0.000 1.096 26 L CA 0.765 55.509 54.840 -0.160 0.000 0.779 26 L CB -0.478 41.456 42.059 -0.207 0.000 0.922 26 L HN 0.095 nan 8.230 nan 0.000 0.443 27 A N -0.509 122.273 122.820 -0.063 0.000 1.898 27 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 27 A C 2.225 179.796 177.584 -0.021 0.000 1.181 27 A CA 1.687 53.703 52.037 -0.035 0.000 0.620 27 A CB -0.477 18.508 19.000 -0.025 0.000 0.819 27 A HN 0.429 nan 8.150 nan 0.000 0.442 28 Q N -0.761 119.027 119.800 -0.021 0.000 2.050 28 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 28 Q C 2.280 178.289 176.000 0.015 0.000 0.980 28 Q CA 1.554 57.354 55.803 -0.005 0.000 0.840 28 Q CB -0.327 28.406 28.738 -0.008 0.000 0.898 28 Q HN 0.626 nan 8.270 nan 0.000 0.424 29 A N 0.028 122.863 122.820 0.024 0.000 1.902 29 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 29 A C 2.168 179.860 177.584 0.180 0.000 1.181 29 A CA 2.018 54.121 52.037 0.109 0.000 0.623 29 A CB -0.905 18.181 19.000 0.143 0.000 0.818 29 A HN 0.625 nan 8.150 nan 0.000 0.443 30 T N -4.275 110.323 114.554 0.073 0.000 3.067 30 T HA 0.372 4.722 4.350 -0.000 0.000 0.257 30 T C 1.335 176.062 174.700 0.045 0.000 1.105 30 T CA 1.079 63.224 62.100 0.076 0.000 1.104 30 T CB -0.232 68.609 68.868 -0.045 0.000 0.925 30 T HN 1.775 nan 8.240 nan 0.000 0.498 31 G N 1.460 110.275 108.800 0.025 0.000 2.256 31 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.272 31 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.272 31 G C -0.303 174.600 174.900 0.004 0.000 1.076 31 G CA 0.063 45.171 45.100 0.013 0.000 0.882 31 G HN 0.692 nan 8.290 nan 0.000 0.497 32 K N 0.383 120.784 120.400 0.002 0.000 2.316 32 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 32 K C -2.434 174.187 176.600 0.034 0.000 0.934 32 K CA -2.266 54.029 56.287 0.014 0.000 0.802 32 K CB 2.496 34.992 32.500 -0.005 0.000 1.171 32 K HN -0.016 nan 8.250 nan 0.000 0.426 33 P HA 0.015 nan 4.420 nan 0.000 0.267 33 P C -2.187 175.116 177.300 0.005 0.000 1.200 33 P CA -1.185 61.933 63.100 0.029 0.000 0.772 33 P CB 0.091 31.809 31.700 0.030 0.000 0.855 34 P HA -0.146 nan 4.420 nan 0.000 0.220 34 P C 1.297 178.558 177.300 -0.065 0.000 1.148 34 P CA 1.378 64.458 63.100 -0.034 0.000 0.803 34 P CB -0.025 31.655 31.700 -0.033 0.000 0.782 35 Q N -1.457 118.257 119.800 -0.143 0.000 2.248 35 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 35 Q C 1.386 177.200 176.000 -0.309 0.000 0.984 35 Q CA 1.467 57.116 55.803 -0.255 0.000 0.875 35 Q CB -0.919 27.569 28.738 -0.418 0.000 0.910 35 Q HN 0.381 nan 8.270 nan 0.000 0.433 36 Y N -0.805 119.451 120.300 -0.075 0.000 2.466 36 Y HA 0.133 4.682 4.550 -0.000 0.000 0.272 36 Y C 0.114 175.957 175.900 -0.094 0.000 1.169 36 Y CA -0.531 57.492 58.100 -0.128 0.000 1.285 36 Y CB 0.604 38.942 38.460 -0.203 0.000 1.078 36 Y HN -0.007 nan 8.280 nan 0.000 0.523 37 I N 0.791 121.397 120.570 0.061 0.000 2.331 37 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 37 I C 0.270 176.418 176.117 0.052 0.000 0.998 37 I CA -0.936 60.390 61.300 0.042 0.000 1.267 37 I CB 0.597 38.602 38.000 0.010 0.000 1.386 37 I HN -0.074 nan 8.210 nan 0.000 0.476 38 A N 6.859 129.723 122.820 0.074 0.000 2.342 38 A HA 0.813 5.132 4.320 -0.000 0.000 0.323 38 A C -0.729 176.921 177.584 0.111 0.000 1.125 38 A CA -0.486 51.601 52.037 0.084 0.000 0.785 38 A CB 1.562 20.618 19.000 0.092 0.000 1.221 38 A HN 0.438 nan 8.150 nan 0.000 0.463 39 V N 2.343 122.321 119.914 0.106 0.000 2.735 39 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 39 V C -0.607 175.584 176.094 0.162 0.000 1.061 39 V CA -0.455 61.930 62.300 0.141 0.000 0.913 39 V CB 1.957 33.843 31.823 0.105 0.000 1.005 39 V HN 1.010 nan 8.190 nan 0.000 0.428 40 H N 2.546 121.624 119.070 0.012 0.000 2.934 40 H HA 0.714 5.270 4.556 -0.000 0.000 0.340 40 H C -1.976 173.342 175.328 -0.017 0.000 1.008 40 H CA -0.525 55.521 56.048 -0.003 0.000 1.317 40 H CB 2.073 31.823 29.762 -0.020 0.000 1.670 40 H HN 0.464 nan 8.280 nan 0.000 0.516 41 V N 6.241 126.253 119.914 0.163 0.000 2.448 41 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 41 V C -0.320 175.786 176.094 0.019 0.000 1.025 41 V CA -0.687 61.655 62.300 0.070 0.000 0.859 41 V CB 1.670 33.633 31.823 0.233 0.000 0.988 41 V HN 0.563 nan 8.190 nan 0.000 0.431 42 V N 7.527 127.387 119.914 -0.089 0.000 2.266 42 V HA 0.326 4.446 4.120 -0.000 0.000 0.266 42 V C -2.200 173.876 176.094 -0.029 0.000 1.036 42 V CA -1.416 60.842 62.300 -0.070 0.000 0.828 42 V CB 1.056 32.777 31.823 -0.171 0.000 1.081 42 V HN 0.701 nan 8.190 nan 0.000 0.449 43 P HA 0.278 nan 4.420 nan 0.000 0.289 43 P C 0.131 177.428 177.300 -0.005 0.000 1.299 43 P CA -0.051 63.045 63.100 -0.006 0.000 0.766 43 P CB 0.457 32.155 31.700 -0.003 0.000 1.226 44 D N -2.867 117.528 120.400 -0.008 0.000 2.811 44 D HA -0.136 4.504 4.640 -0.000 0.000 0.231 44 D C -0.194 176.105 176.300 -0.002 0.000 1.157 44 D CA 1.037 55.034 54.000 -0.005 0.000 0.716 44 D CB -0.676 40.124 40.800 -0.000 0.000 1.077 44 D HN 0.369 nan 8.370 nan 0.000 0.428 45 Q N -0.048 119.749 119.800 -0.004 0.000 2.260 45 Q HA 0.391 4.730 4.340 -0.000 0.000 0.242 45 Q C 0.377 176.379 176.000 0.003 0.000 0.932 45 Q CA -0.678 55.124 55.803 -0.001 0.000 0.891 45 Q CB 1.283 30.019 28.738 -0.005 0.000 1.222 45 Q HN 0.204 nan 8.270 nan 0.000 0.453 46 L N 3.363 124.589 121.223 0.006 0.000 2.334 46 L HA 0.273 4.613 4.340 -0.000 0.000 0.286 46 L C -0.721 176.157 176.870 0.013 0.000 1.108 46 L CA 0.791 55.636 54.840 0.008 0.000 0.875 46 L CB -0.274 41.789 42.059 0.007 0.000 1.246 46 L HN 0.554 nan 8.230 nan 0.000 0.439 47 M N 3.588 123.199 119.600 0.018 0.000 2.631 47 M HA 0.840 5.319 4.480 -0.000 0.000 0.288 47 M C -0.839 175.484 176.300 0.038 0.000 1.260 47 M CA -0.718 54.600 55.300 0.030 0.000 0.842 47 M CB 2.328 34.953 32.600 0.041 0.000 1.743 47 M HN 0.439 nan 8.290 nan 0.000 0.461 48 A N 1.250 124.099 122.820 0.048 0.000 2.486 48 A HA 0.866 5.186 4.320 -0.000 0.000 0.300 48 A C -2.219 175.416 177.584 0.086 0.000 1.048 48 A CA -0.455 51.617 52.037 0.058 0.000 0.696 48 A CB 1.450 20.466 19.000 0.027 0.000 1.278 48 A HN 0.720 nan 8.150 nan 0.000 0.405 49 F N 1.826 121.749 119.950 -0.044 0.000 2.539 49 F HA 0.552 5.079 4.527 -0.000 0.000 0.328 49 F C 1.005 176.771 175.800 -0.057 0.000 1.148 49 F CA 0.423 58.377 58.000 -0.076 0.000 0.940 49 F CB 1.898 40.819 39.000 -0.132 0.000 1.194 49 F HN 1.519 nan 8.300 nan 0.000 0.438 50 G N 3.246 112.000 108.800 -0.077 0.000 2.203 50 G HA2 0.008 3.968 3.960 -0.000 0.000 0.263 50 G HA3 0.008 3.968 3.960 -0.000 0.000 0.263 50 G C 1.129 176.049 174.900 0.035 0.000 1.012 50 G CA 0.693 45.806 45.100 0.021 0.000 0.749 50 G HN 2.205 nan 8.290 nan 0.000 0.512 51 G N -1.927 106.882 108.800 0.015 0.000 2.179 51 G HA2 0.035 3.995 3.960 -0.000 0.000 0.260 51 G HA3 0.035 3.995 3.960 -0.000 0.000 0.260 51 G C 0.604 175.524 174.900 0.033 0.000 0.977 51 G CA 1.507 46.618 45.100 0.019 0.000 0.641 51 G HN 2.300 nan 8.290 nan 0.000 0.533 52 S N -0.257 115.477 115.700 0.057 0.000 2.549 52 S HA 0.678 5.148 4.470 -0.000 0.000 0.297 52 S C 1.161 175.792 174.600 0.051 0.000 1.115 52 S CA 0.741 58.970 58.200 0.049 0.000 1.059 52 S CB 1.654 64.884 63.200 0.049 0.000 1.046 52 S HN 1.301 nan 8.310 nan 0.000 0.506 53 S N 2.124 117.842 115.700 0.030 0.000 2.583 53 S HA 0.310 4.780 4.470 -0.000 0.000 0.239 53 S C 0.098 174.704 174.600 0.010 0.000 0.966 53 S CA -0.623 57.592 58.200 0.024 0.000 0.973 53 S CB -0.401 62.808 63.200 0.015 0.000 0.794 53 S HN 0.791 nan 8.310 nan 0.000 0.463 54 E N 2.343 122.546 120.200 0.004 0.000 2.391 54 E HA 0.220 4.570 4.350 -0.000 0.000 0.255 54 E C -2.598 173.984 176.600 -0.029 0.000 1.187 54 E CA -2.142 54.249 56.400 -0.016 0.000 0.941 54 E CB -0.147 29.539 29.700 -0.024 0.000 1.010 54 E HN 0.160 nan 8.360 nan 0.000 0.458 55 P HA -0.110 nan 4.420 nan 0.000 0.261 55 P C -0.795 176.450 177.300 -0.093 0.000 1.173 55 P CA 0.350 63.415 63.100 -0.058 0.000 0.760 55 P CB 0.167 31.829 31.700 -0.062 0.000 0.783 56 C N 1.508 120.761 119.300 -0.078 0.000 3.332 56 C HA 0.956 5.416 4.460 -0.000 0.000 0.329 56 C C -1.234 173.725 174.990 -0.052 0.000 1.434 56 C CA -0.927 58.017 59.018 -0.123 0.000 1.314 56 C CB 1.206 28.905 27.740 -0.067 0.000 1.664 56 C HN 0.667 nan 8.230 nan 0.000 0.457 57 A N 0.646 123.443 122.820 -0.038 0.000 2.547 57 A HA 0.818 5.137 4.320 -0.000 0.000 0.297 57 A C -1.733 175.904 177.584 0.089 0.000 1.056 57 A CA -0.433 51.618 52.037 0.024 0.000 0.688 57 A CB 1.078 20.094 19.000 0.026 0.000 1.282 57 A HN 1.152 nan 8.150 nan 0.000 0.400 58 L N 1.521 122.795 121.223 0.086 0.000 2.372 58 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 58 L C -0.859 176.028 176.870 0.029 0.000 0.988 58 L CA -0.478 54.436 54.840 0.123 0.000 0.833 58 L CB 1.515 43.649 42.059 0.124 0.000 1.236 58 L HN 0.833 nan 8.230 nan 0.000 0.410 59 C N 0.868 120.184 119.300 0.027 0.000 2.771 59 C HA 0.841 5.301 4.460 -0.000 0.000 0.333 59 C C 0.117 175.061 174.990 -0.077 0.000 1.267 59 C CA -0.702 58.253 59.018 -0.105 0.000 1.721 59 C CB 2.077 29.789 27.740 -0.047 0.000 2.222 59 C HN 0.776 nan 8.230 nan 0.000 0.485 60 S N 0.517 116.134 115.700 -0.138 0.000 2.548 60 S HA 0.713 5.183 4.470 -0.000 0.000 0.276 60 S C -1.516 173.141 174.600 0.095 0.000 1.129 60 S CA -0.364 57.833 58.200 -0.005 0.000 0.931 60 S CB 1.601 64.893 63.200 0.154 0.000 1.068 60 S HN 0.631 nan 8.310 nan 0.000 0.480 61 L N 3.684 124.951 121.223 0.073 0.000 2.372 61 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 61 L C -1.589 175.375 176.870 0.157 0.000 0.989 61 L CA -0.127 54.852 54.840 0.232 0.000 0.841 61 L CB 0.706 42.900 42.059 0.226 0.000 1.225 61 L HN 0.725 nan 8.230 nan 0.000 0.414 62 H N 2.529 121.741 119.070 0.236 0.000 2.488 62 H HA 0.768 5.324 4.556 -0.000 0.000 0.322 62 H C -0.620 174.782 175.328 0.122 0.000 1.078 62 H CA -0.183 55.996 56.048 0.218 0.000 1.260 62 H CB 1.752 31.585 29.762 0.120 0.000 1.425 62 H HN 0.562 nan 8.280 nan 0.000 0.471 63 S N 2.803 118.621 115.700 0.197 0.000 2.540 63 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 63 S C -0.765 173.860 174.600 0.041 0.000 1.123 63 S CA -0.815 57.432 58.200 0.079 0.000 0.907 63 S CB 0.706 63.936 63.200 0.050 0.000 1.081 63 S HN 0.567 nan 8.310 nan 0.000 0.476 64 I N 4.722 125.261 120.570 -0.052 0.000 2.311 64 I HA 0.431 4.601 4.170 -0.000 0.000 0.297 64 I C 1.143 177.223 176.117 -0.062 0.000 1.131 64 I CA 0.518 61.773 61.300 -0.075 0.000 1.289 64 I CB -0.497 37.383 38.000 -0.201 0.000 1.446 64 I HN 1.022 nan 8.210 nan 0.000 0.524 65 G N 5.581 114.375 108.800 -0.010 0.000 2.782 65 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.228 65 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.228 65 G C 0.225 175.139 174.900 0.023 0.000 1.372 65 G CA -0.489 44.609 45.100 -0.003 0.000 0.862 65 G HN 0.628 nan 8.290 nan 0.000 0.547 66 K N -2.116 118.302 120.400 0.030 0.000 3.230 66 K HA -0.141 4.179 4.320 -0.000 0.000 0.285 66 K C 0.292 176.978 176.600 0.142 0.000 1.196 66 K CA 1.500 57.834 56.287 0.078 0.000 0.838 66 K CB -1.300 31.261 32.500 0.102 0.000 1.262 66 K HN 0.904 nan 8.250 nan 0.000 0.492 67 I N 0.226 120.840 120.570 0.073 0.000 2.406 67 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 67 I C 0.886 176.982 176.117 -0.036 0.000 0.999 67 I CA -0.167 61.166 61.300 0.055 0.000 1.124 67 I CB 1.494 39.540 38.000 0.077 0.000 1.289 67 I HN 0.251 nan 8.210 nan 0.000 0.441 68 G N 2.952 111.681 108.800 -0.118 0.000 2.466 68 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 68 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 68 G C 0.461 175.253 174.900 -0.181 0.000 1.460 68 G CA -0.094 44.931 45.100 -0.125 0.000 0.791 68 G HN 0.683 nan 8.290 nan 0.000 0.505 69 G N 0.202 108.920 108.800 -0.136 0.000 2.553 69 G HA2 0.055 4.015 3.960 -0.000 0.000 0.218 69 G HA3 0.055 4.015 3.960 -0.000 0.000 0.218 69 G C 1.994 176.788 174.900 -0.177 0.000 1.195 69 G CA 2.622 47.640 45.100 -0.136 0.000 0.779 69 G HN 1.601 nan 8.290 nan 0.000 0.577 70 A N -0.105 122.610 122.820 -0.176 0.000 1.897 70 A HA 0.029 4.348 4.320 -0.000 0.000 0.215 70 A C 2.362 179.762 177.584 -0.306 0.000 1.181 70 A CA 1.829 53.750 52.037 -0.194 0.000 0.620 70 A CB -0.369 18.541 19.000 -0.150 0.000 0.821 70 A HN 0.469 nan 8.150 nan 0.000 0.443 71 Q N -0.139 119.426 119.800 -0.391 0.000 2.084 71 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 71 Q C 1.751 177.103 176.000 -1.080 0.000 0.978 71 Q CA 1.524 56.897 55.803 -0.716 0.000 0.844 71 Q CB -0.218 28.157 28.738 -0.605 0.000 0.898 71 Q HN 0.608 nan 8.270 nan 0.000 0.426 72 N N 0.450 118.714 118.700 -0.727 0.000 2.188 72 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 72 N C 1.494 176.731 175.510 -0.455 0.000 1.018 72 N CA 0.995 53.569 53.050 -0.792 0.000 0.858 72 N CB -0.124 37.900 38.487 -0.773 0.000 0.989 72 N HN 0.186 nan 8.380 nan 0.000 0.426 73 R N 0.435 120.748 120.500 -0.312 0.000 2.081 73 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 73 R C 2.233 178.454 176.300 -0.132 0.000 1.131 73 R CA 1.595 57.600 56.100 -0.157 0.000 0.960 73 R CB -0.209 30.016 30.300 -0.125 0.000 0.856 73 R HN 0.339 nan 8.270 nan 0.000 0.436 74 S N 0.011 115.575 115.700 -0.226 0.000 2.383 74 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 74 S C 1.764 176.344 174.600 -0.033 0.000 1.026 74 S CA 0.792 58.902 58.200 -0.149 0.000 0.981 74 S CB -0.529 62.553 63.200 -0.197 0.000 0.818 74 S HN 0.231 nan 8.310 nan 0.000 0.472 75 Y N 2.849 123.100 120.300 -0.082 0.000 2.165 75 Y HA -0.044 4.505 4.550 -0.000 0.000 0.286 75 Y C 3.031 178.966 175.900 0.059 0.000 1.155 75 Y CA 0.310 58.392 58.100 -0.029 0.000 1.164 75 Y CB -1.323 37.123 38.460 -0.022 0.000 0.978 75 Y HN 0.249 nan 8.280 nan 0.000 0.513 76 S N -0.316 115.537 115.700 0.256 0.000 2.368 76 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 76 S C 2.052 176.729 174.600 0.128 0.000 1.029 76 S CA 1.393 59.733 58.200 0.234 0.000 0.988 76 S CB -0.217 63.115 63.200 0.221 0.000 0.838 76 S HN 0.404 nan 8.310 nan 0.000 0.462 77 K N 0.853 121.300 120.400 0.078 0.000 2.026 77 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 77 K C 2.168 178.797 176.600 0.048 0.000 1.048 77 K CA 1.169 57.485 56.287 0.048 0.000 0.929 77 K CB -0.295 32.217 32.500 0.019 0.000 0.713 77 K HN 0.235 nan 8.250 nan 0.000 0.439 78 L N 0.824 122.079 121.223 0.054 0.000 1.994 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 78 L C 1.921 178.805 176.870 0.023 0.000 1.071 78 L CA 1.473 56.334 54.840 0.036 0.000 0.745 78 L CB -0.524 41.559 42.059 0.040 0.000 0.892 78 L HN 0.158 nan 8.230 nan 0.000 0.431 79 L N -0.490 120.747 121.223 0.024 0.000 2.046 79 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 79 L C 2.680 179.598 176.870 0.080 0.000 1.077 79 L CA 1.606 56.449 54.840 0.004 0.000 0.747 79 L CB -1.697 40.346 42.059 -0.027 0.000 0.896 79 L HN 0.438 nan 8.230 nan 0.000 0.432 80 C N -0.700 118.652 119.300 0.087 0.000 2.440 80 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 80 C C 2.829 177.854 174.990 0.058 0.000 1.295 80 C CA 0.507 59.570 59.018 0.075 0.000 1.738 80 C CB -1.549 26.228 27.740 0.063 0.000 1.987 80 C HN 0.682 nan 8.230 nan 0.000 0.492 81 G N 0.314 109.145 108.800 0.052 0.000 2.418 81 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.217 81 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.217 81 G C 1.426 176.363 174.900 0.061 0.000 1.158 81 G CA 0.626 45.752 45.100 0.043 0.000 0.771 81 G HN 0.340 nan 8.290 nan 0.000 0.545 82 L N 0.452 121.724 121.223 0.082 0.000 2.027 82 L HA 0.126 4.466 4.340 -0.000 0.000 0.206 82 L C 2.924 179.909 176.870 0.193 0.000 1.074 82 L CA 1.085 56.008 54.840 0.138 0.000 0.745 82 L CB -0.945 41.193 42.059 0.131 0.000 0.898 82 L HN 0.196 nan 8.230 nan 0.000 0.433 83 L N -1.377 119.952 121.223 0.176 0.000 2.141 83 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 83 L C 2.581 179.481 176.870 0.050 0.000 1.094 83 L CA 0.965 55.892 54.840 0.146 0.000 0.763 83 L CB -0.756 41.386 42.059 0.139 0.000 0.908 83 L HN 0.236 nan 8.230 nan 0.000 0.437 84 A N -0.080 122.763 122.820 0.039 0.000 1.855 84 A HA -0.228 4.091 4.320 -0.000 0.000 0.215 84 A C 2.300 179.886 177.584 0.003 0.000 1.191 84 A CA 1.690 53.731 52.037 0.006 0.000 0.613 84 A CB -0.447 18.556 19.000 0.005 0.000 0.829 84 A HN 0.426 nan 8.150 nan 0.000 0.442 85 E N -0.897 119.317 120.200 0.024 0.000 2.047 85 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 85 E C 2.285 178.890 176.600 0.008 0.000 0.987 85 E CA 1.091 57.504 56.400 0.021 0.000 0.799 85 E CB 0.002 29.725 29.700 0.039 0.000 0.752 85 E HN 0.393 nan 8.360 nan 0.000 0.449 86 R N -0.209 120.304 120.500 0.021 0.000 2.080 86 R HA 0.129 4.468 4.340 -0.000 0.000 0.222 86 R C 1.992 178.189 176.300 -0.172 0.000 1.107 86 R CA 0.887 56.958 56.100 -0.049 0.000 0.980 86 R CB 0.093 30.403 30.300 0.016 0.000 0.879 86 R HN 0.216 nan 8.270 nan 0.000 0.439 87 L N 0.218 121.344 121.223 -0.162 0.000 2.693 87 L HA 0.263 4.603 4.340 -0.000 0.000 0.235 87 L C -0.247 176.563 176.870 -0.100 0.000 1.127 87 L CA -0.257 54.476 54.840 -0.178 0.000 0.914 87 L CB 0.319 42.256 42.059 -0.203 0.000 1.193 87 L HN 0.118 nan 8.230 nan 0.000 0.502 88 R N 0.139 120.599 120.500 -0.068 0.000 3.531 88 R HA -0.135 4.205 4.340 -0.000 0.000 0.280 88 R C -0.486 175.781 176.300 -0.055 0.000 1.130 88 R CA 0.652 56.721 56.100 -0.052 0.000 0.757 88 R CB -3.081 27.188 30.300 -0.051 0.000 1.218 88 R HN 0.345 nan 8.270 nan 0.000 0.454 89 I N 0.635 121.173 120.570 -0.054 0.000 2.336 89 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 89 I C 1.081 177.153 176.117 -0.075 0.000 0.991 89 I CA -0.498 60.759 61.300 -0.071 0.000 1.227 89 I CB 1.767 39.727 38.000 -0.066 0.000 1.366 89 I HN 0.074 nan 8.210 nan 0.000 0.466 90 S N 7.289 122.928 115.700 -0.101 0.000 2.537 90 S HA 0.140 4.610 4.470 -0.000 0.000 0.286 90 S C -1.446 173.076 174.600 -0.130 0.000 1.299 90 S CA -0.976 57.163 58.200 -0.103 0.000 1.067 90 S CB 0.819 63.949 63.200 -0.116 0.000 0.864 90 S HN 0.373 nan 8.310 nan 0.000 0.494 91 P HA -0.126 nan 4.420 nan 0.000 0.217 91 P C 0.661 177.895 177.300 -0.109 0.000 1.148 91 P CA 1.105 64.166 63.100 -0.065 0.000 0.828 91 P CB -0.018 31.669 31.700 -0.021 0.000 0.783 92 D N -1.628 118.689 120.400 -0.139 0.000 2.349 92 D HA -0.075 4.565 4.640 -0.000 0.000 0.224 92 D C 0.969 177.000 176.300 -0.448 0.000 1.029 92 D CA 0.394 54.295 54.000 -0.165 0.000 0.879 92 D CB -0.538 40.216 40.800 -0.076 0.000 0.906 92 D HN 0.161 nan 8.370 nan 0.000 0.528 93 R N 0.015 120.128 120.500 -0.645 0.000 2.700 93 R HA 0.346 4.686 4.340 -0.000 0.000 0.377 93 R C -0.901 174.701 176.300 -1.163 0.000 1.130 93 R CA -0.232 55.060 56.100 -1.347 0.000 1.055 93 R CB 1.384 31.223 30.300 -0.767 0.000 1.387 93 R HN -0.013 nan 8.270 nan 0.000 0.580 94 V N 1.101 120.606 119.914 -0.682 0.000 2.638 94 V HA 0.400 4.519 4.120 -0.000 0.000 0.306 94 V C -1.174 174.960 176.094 0.067 0.000 1.052 94 V CA -0.897 61.276 62.300 -0.212 0.000 0.885 94 V CB 2.147 33.938 31.823 -0.053 0.000 0.999 94 V HN 0.068 nan 8.190 nan 0.000 0.424 95 Y N 4.201 124.624 120.300 0.206 0.000 2.409 95 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 95 Y C -0.084 175.856 175.900 0.068 0.000 0.973 95 Y CA -1.780 56.424 58.100 0.173 0.000 1.064 95 Y CB 2.057 40.632 38.460 0.191 0.000 1.207 95 Y HN 0.438 nan 8.280 nan 0.000 0.452 96 I N 3.552 124.218 120.570 0.159 0.000 2.468 96 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 96 I C -0.740 175.161 176.117 -0.359 0.000 1.039 96 I CA -0.517 60.729 61.300 -0.090 0.000 1.074 96 I CB 1.447 39.366 38.000 -0.135 0.000 1.228 96 I HN 0.531 nan 8.210 nan 0.000 0.436 97 N N 5.617 124.110 118.700 -0.344 0.000 2.434 97 N HA 0.401 5.141 4.740 -0.000 0.000 0.272 97 N C -1.453 173.608 175.510 -0.750 0.000 1.040 97 N CA -0.583 52.188 53.050 -0.466 0.000 0.956 97 N CB 1.169 39.488 38.487 -0.281 0.000 1.108 97 N HN 0.365 nan 8.380 nan 0.000 0.481 98 Y N 1.966 121.986 120.300 -0.468 0.000 2.330 98 Y HA 0.319 4.869 4.550 -0.000 0.000 0.336 98 Y C -0.687 174.820 175.900 -0.655 0.000 1.036 98 Y CA -0.474 57.403 58.100 -0.372 0.000 1.125 98 Y CB 0.719 39.104 38.460 -0.124 0.000 1.194 98 Y HN 0.414 nan 8.280 nan 0.000 0.469 99 Y N 1.294 121.595 120.300 0.001 0.000 2.346 99 Y HA 0.234 4.784 4.550 -0.000 0.000 0.332 99 Y C -0.553 175.382 175.900 0.058 0.000 0.985 99 Y CA -1.480 56.610 58.100 -0.018 0.000 1.112 99 Y CB 1.431 39.804 38.460 -0.145 0.000 1.170 99 Y HN 0.492 nan 8.280 nan 0.000 0.447 100 D N 4.354 124.864 120.400 0.184 0.000 2.411 100 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 100 D C -0.535 175.849 176.300 0.140 0.000 1.156 100 D CA -0.186 53.892 54.000 0.131 0.000 0.874 100 D CB 0.562 41.411 40.800 0.081 0.000 1.034 100 D HN 0.319 nan 8.370 nan 0.000 0.502 101 M N 2.736 122.420 119.600 0.139 0.000 2.211 101 M HA 0.164 4.644 4.480 -0.000 0.000 0.356 101 M C 0.578 176.922 176.300 0.073 0.000 1.216 101 M CA -0.437 54.936 55.300 0.121 0.000 1.134 101 M CB 0.630 33.306 32.600 0.127 0.000 1.564 101 M HN 0.323 nan 8.290 nan 0.000 0.463 102 N N 1.439 120.182 118.700 0.073 0.000 2.520 102 N HA 0.184 4.924 4.740 -0.000 0.000 0.273 102 N C 0.625 176.176 175.510 0.068 0.000 1.155 102 N CA 0.232 53.317 53.050 0.058 0.000 0.967 102 N CB 1.347 39.868 38.487 0.056 0.000 1.092 102 N HN 0.727 nan 8.380 nan 0.000 0.457 103 A N 3.963 126.821 122.820 0.063 0.000 1.978 103 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 103 A C 2.006 179.681 177.584 0.151 0.000 1.170 103 A CA 1.998 54.102 52.037 0.111 0.000 0.636 103 A CB -0.734 18.325 19.000 0.099 0.000 0.810 103 A HN 0.803 nan 8.150 nan 0.000 0.448 104 A N -0.477 122.403 122.820 0.100 0.000 2.172 104 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 104 A C 1.345 178.977 177.584 0.080 0.000 1.154 104 A CA 1.204 53.291 52.037 0.083 0.000 0.701 104 A CB -0.305 18.730 19.000 0.058 0.000 0.789 104 A HN 0.508 nan 8.150 nan 0.000 0.465 105 N N -0.273 118.480 118.700 0.088 0.000 2.238 105 N HA 0.206 4.946 4.740 -0.000 0.000 0.222 105 N C -0.907 174.661 175.510 0.096 0.000 1.133 105 N CA 0.291 53.386 53.050 0.076 0.000 0.854 105 N CB 1.208 39.733 38.487 0.064 0.000 1.041 105 N HN 0.130 nan 8.380 nan 0.000 0.510 106 V N 0.321 120.326 119.914 0.152 0.000 2.419 106 V HA 0.541 4.661 4.120 -0.000 0.000 0.287 106 V C 0.544 176.778 176.094 0.234 0.000 1.017 106 V CA -1.110 61.319 62.300 0.217 0.000 0.844 106 V CB 1.442 33.449 31.823 0.307 0.000 1.011 106 V HN 0.124 nan 8.190 nan 0.000 0.429 107 G N 3.052 111.941 108.800 0.148 0.000 2.420 107 G HA2 0.559 4.519 3.960 -0.000 0.000 0.284 107 G HA3 0.559 4.519 3.960 -0.000 0.000 0.284 107 G C -1.428 173.572 174.900 0.166 0.000 1.177 107 G CA -0.363 44.790 45.100 0.088 0.000 0.841 107 G HN 0.864 nan 8.290 nan 0.000 0.527 108 W N 1.938 123.119 121.300 -0.198 0.000 3.645 108 W HA 0.374 5.034 4.660 -0.000 0.000 0.285 108 W C -0.109 176.287 176.519 -0.204 0.000 1.266 108 W CA -0.830 56.405 57.345 -0.184 0.000 1.212 108 W CB 0.523 29.805 29.460 -0.297 0.000 1.306 108 W HN 0.802 nan 8.180 nan 0.000 0.552 109 N N 4.653 122.777 118.700 -0.960 0.000 2.686 109 N HA -0.344 4.396 4.740 -0.000 0.000 0.261 109 N C 0.249 175.457 175.510 -0.503 0.000 1.001 109 N CA 1.704 54.170 53.050 -0.974 0.000 0.764 109 N CB -0.916 36.491 38.487 -1.800 0.000 0.898 109 N HN 0.874 nan 8.380 nan 0.000 0.544 110 N N -1.762 116.753 118.700 -0.309 0.000 2.863 110 N HA -0.224 4.516 4.740 -0.000 0.000 0.245 110 N C -0.461 174.962 175.510 -0.145 0.000 1.001 110 N CA 1.181 54.118 53.050 -0.188 0.000 0.901 110 N CB -0.785 37.597 38.487 -0.175 0.000 1.124 110 N HN 0.514 nan 8.380 nan 0.000 0.582 111 S N -2.061 113.545 115.700 -0.155 0.000 3.070 111 S HA 0.744 5.214 4.470 -0.000 0.000 0.320 111 S C -0.784 173.761 174.600 -0.091 0.000 1.215 111 S CA 0.116 58.257 58.200 -0.100 0.000 0.956 111 S CB 1.232 64.379 63.200 -0.089 0.000 1.337 111 S HN 0.284 nan 8.310 nan 0.000 0.639 112 T N -0.980 113.530 114.554 -0.072 0.000 2.858 112 T HA 0.648 4.997 4.350 -0.000 0.000 0.285 112 T C -0.193 174.443 174.700 -0.107 0.000 1.052 112 T CA -0.431 61.633 62.100 -0.060 0.000 1.009 112 T CB 0.531 69.417 68.868 0.031 0.000 1.241 112 T HN 0.325 nan 8.240 nan 0.000 0.542 113 F N 1.049 121.053 119.950 0.090 0.000 2.811 113 F HA 0.508 5.035 4.527 -0.000 0.000 0.301 113 F C 1.861 177.674 175.800 0.022 0.000 1.151 113 F CA -0.210 57.815 58.000 0.043 0.000 1.412 113 F CB -0.773 38.203 39.000 -0.040 0.000 1.113 113 F HN 0.814 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.912 122.820 0.153 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 114 A CA 0.000 52.097 52.037 0.100 0.000 0.836 114 A CB 0.000 19.041 19.000 0.069 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486