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 1dqt_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQVTQPSVVL ASSHGVASFP cEYSPSHNTD EVRVTVLRQT NDQMTEVcAT DATA SEQUENCE TFTEKNTVGF LDYPFcSGTF NESRVNLTIQ GLRAVDTGLY LcKVELMYPP DATA SEQUENCE PYFVGMGNGT QIYVIDP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.970 176.117 -0.245 0.000 1.063 1 I CA 0.000 60.972 61.300 -0.547 0.000 1.566 1 I CB 0.000 37.553 38.000 -0.745 0.000 1.214 2 Q N 4.634 124.361 119.800 -0.121 0.000 2.378 2 Q HA 0.787 5.129 4.340 0.002 0.000 0.262 2 Q C -2.276 173.812 176.000 0.147 0.000 0.978 2 Q CA -0.584 55.231 55.803 0.019 0.000 0.918 2 Q CB 2.773 31.515 28.738 0.007 0.000 1.415 2 Q HN 0.490 nan 8.270 nan 0.000 0.409 3 V N 3.191 123.201 119.914 0.161 0.000 2.444 3 V HA 0.676 4.798 4.120 0.002 0.000 0.294 3 V C -0.257 175.927 176.094 0.150 0.000 1.022 3 V CA -0.234 62.193 62.300 0.211 0.000 0.850 3 V CB 1.713 33.670 31.823 0.224 0.000 0.992 3 V HN 0.911 nan 8.190 nan 0.000 0.426 4 T N 2.288 116.931 114.554 0.149 0.000 2.906 4 T HA 0.880 5.231 4.350 0.002 0.000 0.295 4 T C -0.967 173.818 174.700 0.141 0.000 1.075 4 T CA -0.808 61.362 62.100 0.117 0.000 1.005 4 T CB 2.351 71.269 68.868 0.084 0.000 1.136 4 T HN 0.771 nan 8.240 nan 0.000 0.498 5 Q N -0.386 119.489 119.800 0.124 0.000 2.482 5 Q HA 0.621 4.962 4.340 0.002 0.000 0.286 5 Q C -3.246 172.801 176.000 0.077 0.000 1.007 5 Q CA -2.274 53.621 55.803 0.153 0.000 0.801 5 Q CB 0.767 29.630 28.738 0.208 0.000 1.455 5 Q HN 0.398 nan 8.270 nan 0.000 0.398 6 P HA 0.124 nan 4.420 nan 0.000 0.269 6 P C 0.046 177.319 177.300 -0.045 0.000 1.209 6 P CA -0.063 63.043 63.100 0.010 0.000 0.776 6 P CB 0.901 32.614 31.700 0.021 0.000 0.876 7 S N 0.210 115.902 115.700 -0.013 0.000 2.356 7 S HA -0.008 4.463 4.470 0.002 0.000 0.223 7 S C 0.813 175.407 174.600 -0.010 0.000 1.032 7 S CA 0.869 59.065 58.200 -0.008 0.000 1.005 7 S CB -0.042 63.169 63.200 0.018 0.000 0.867 7 S HN 0.307 nan 8.310 nan 0.000 0.449 8 V N 0.901 120.819 119.914 0.006 0.000 2.841 8 V HA 0.576 4.697 4.120 0.002 0.000 0.310 8 V C -0.984 175.121 176.094 0.019 0.000 1.090 8 V CA -0.646 61.690 62.300 0.060 0.000 0.930 8 V CB 2.198 34.112 31.823 0.151 0.000 1.014 8 V HN -0.005 nan 8.190 nan 0.000 0.425 9 V N 4.992 124.919 119.914 0.022 0.000 2.623 9 V HA 0.472 4.593 4.120 0.002 0.000 0.304 9 V C -0.615 175.532 176.094 0.089 0.000 1.054 9 V CA -0.495 61.812 62.300 0.012 0.000 0.882 9 V CB 2.026 33.798 31.823 -0.085 0.000 1.002 9 V HN 0.666 nan 8.190 nan 0.000 0.424 10 L N 4.583 125.858 121.223 0.088 0.000 2.260 10 L HA 0.691 5.032 4.340 0.002 0.000 0.289 10 L C 0.792 177.701 176.870 0.065 0.000 1.057 10 L CA -0.261 54.638 54.840 0.098 0.000 0.811 10 L CB 1.278 43.372 42.059 0.059 0.000 1.184 10 L HN 0.759 nan 8.230 nan 0.000 0.429 11 A N 2.934 125.792 122.820 0.063 0.000 2.366 11 A HA 0.430 4.751 4.320 0.002 0.000 0.249 11 A C 0.636 178.244 177.584 0.039 0.000 1.084 11 A CA -0.270 51.792 52.037 0.041 0.000 0.794 11 A CB 0.470 19.487 19.000 0.027 0.000 1.034 11 A HN 0.788 nan 8.150 nan 0.000 0.491 12 S N 0.413 116.132 115.700 0.031 0.000 2.600 12 S HA 0.205 4.676 4.470 0.002 0.000 0.265 12 S C 1.216 175.842 174.600 0.044 0.000 1.325 12 S CA 0.116 58.325 58.200 0.014 0.000 1.002 12 S CB 0.759 63.950 63.200 -0.014 0.000 0.921 12 S HN 1.660 nan 8.310 nan 0.000 0.554 13 S N -0.469 115.252 115.700 0.034 0.000 2.500 13 S HA -0.115 4.356 4.470 0.002 0.000 0.239 13 S C 0.944 175.702 174.600 0.263 0.000 0.989 13 S CA 0.808 59.075 58.200 0.113 0.000 0.951 13 S CB -0.987 62.274 63.200 0.102 0.000 0.759 13 S HN 0.878 nan 8.310 nan 0.000 0.523 14 H N 0.535 119.615 119.070 0.016 0.000 2.520 14 H HA 0.370 4.928 4.556 0.002 0.000 0.284 14 H C 1.337 176.675 175.328 0.016 0.000 1.037 14 H CA -0.237 55.821 56.048 0.016 0.000 1.168 14 H CB 0.149 29.921 29.762 0.016 0.000 1.497 14 H HN 0.582 nan 8.280 nan 0.000 0.547 15 G N 1.456 110.332 108.800 0.127 0.000 2.182 15 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 15 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 15 G C -0.135 174.796 174.900 0.053 0.000 1.042 15 G CA 0.212 45.354 45.100 0.069 0.000 0.775 15 G HN 0.208 nan 8.290 nan 0.000 0.501 16 V N 0.095 120.042 119.914 0.056 0.000 2.398 16 V HA 0.833 4.954 4.120 0.002 0.000 0.286 16 V C 0.475 176.585 176.094 0.027 0.000 1.026 16 V CA -0.137 62.185 62.300 0.037 0.000 0.868 16 V CB 1.730 33.578 31.823 0.040 0.000 0.982 16 V HN 1.306 nan 8.190 nan 0.000 0.443 17 A N 3.665 126.498 122.820 0.022 0.000 2.335 17 A HA 0.822 5.143 4.320 0.002 0.000 0.304 17 A C -0.309 177.344 177.584 0.115 0.000 1.118 17 A CA -0.415 51.662 52.037 0.067 0.000 0.757 17 A CB 1.341 20.359 19.000 0.029 0.000 1.188 17 A HN 0.689 nan 8.150 nan 0.000 0.460 18 S N 1.566 117.352 115.700 0.143 0.000 2.532 18 S HA 0.875 5.346 4.470 0.002 0.000 0.299 18 S C -0.896 173.829 174.600 0.209 0.000 1.105 18 S CA -0.412 57.831 58.200 0.071 0.000 1.018 18 S CB 0.793 64.001 63.200 0.013 0.000 1.021 18 S HN 1.046 nan 8.310 nan 0.000 0.483 19 F N 0.565 120.512 119.950 -0.006 0.000 2.693 19 F HA 0.785 5.313 4.527 0.002 0.000 0.309 19 F C -3.318 172.500 175.800 0.029 0.000 1.129 19 F CA -2.324 55.682 58.000 0.010 0.000 0.948 19 F CB 0.799 39.804 39.000 0.009 0.000 1.315 19 F HN 0.271 nan 8.300 nan 0.000 0.447 20 P HA 0.314 nan 4.420 nan 0.000 0.284 20 P C -1.443 175.977 177.300 0.200 0.000 1.258 20 P CA -0.315 62.845 63.100 0.100 0.000 0.824 20 P CB 2.094 33.848 31.700 0.090 0.000 1.038 21 c N 3.768 122.458 118.600 0.150 0.000 2.344 21 c HA 0.385 4.956 4.570 0.002 0.000 0.326 21 c C -0.210 174.007 174.090 0.213 0.000 1.201 21 c CA -0.389 56.068 56.329 0.212 0.000 1.410 21 c CB -0.400 42.236 42.510 0.209 0.000 2.070 21 c HN 0.520 nan 8.230 nan 0.000 0.445 22 E N 4.273 124.586 120.200 0.189 0.000 2.214 22 E HA 0.501 4.853 4.350 0.002 0.000 0.274 22 E C -1.314 175.420 176.600 0.224 0.000 0.977 22 E CA -0.272 56.213 56.400 0.142 0.000 0.827 22 E CB 2.130 31.866 29.700 0.059 0.000 1.130 22 E HN 0.799 nan 8.360 nan 0.000 0.394 23 Y N -1.622 118.763 120.300 0.142 0.000 2.581 23 Y HA 0.711 5.263 4.550 0.002 0.000 0.345 23 Y C -0.753 175.249 175.900 0.169 0.000 1.036 23 Y CA -1.087 57.125 58.100 0.187 0.000 1.042 23 Y CB 1.941 40.563 38.460 0.269 0.000 1.289 23 Y HN 0.348 nan 8.280 nan 0.000 0.471 24 S N 2.967 118.832 115.700 0.275 0.000 2.536 24 S HA 0.670 5.142 4.470 0.002 0.000 0.271 24 S C -3.167 171.498 174.600 0.109 0.000 1.134 24 S CA -1.466 56.809 58.200 0.125 0.000 0.897 24 S CB 1.955 65.161 63.200 0.010 0.000 1.094 24 S HN 0.666 nan 8.310 nan 0.000 0.473 25 P HA 0.408 nan 4.420 nan 0.000 0.278 25 P C -0.976 176.523 177.300 0.331 0.000 1.258 25 P CA -0.426 62.758 63.100 0.139 0.000 0.811 25 P CB 1.206 32.964 31.700 0.096 0.000 1.063 26 S N -0.040 115.739 115.700 0.131 0.000 2.677 26 S HA 0.730 5.202 4.470 0.002 0.000 0.304 26 S C -0.884 173.737 174.600 0.035 0.000 1.108 26 S CA -0.565 57.778 58.200 0.239 0.000 0.944 26 S CB 1.120 64.290 63.200 -0.050 0.000 1.127 26 S HN 0.578 nan 8.310 nan 0.000 0.511 27 H N -0.693 118.481 119.070 0.173 0.000 2.985 27 H HA 0.480 5.038 4.556 0.002 0.000 0.360 27 H C 0.492 175.889 175.328 0.115 0.000 1.221 27 H CA -0.872 55.242 56.048 0.110 0.000 1.121 27 H CB 1.095 30.910 29.762 0.088 0.000 1.854 27 H HN 0.714 nan 8.280 nan 0.000 0.551 28 N N -0.463 118.352 118.700 0.192 0.000 2.289 28 N HA -0.125 4.616 4.740 0.002 0.000 0.184 28 N C 0.589 176.207 175.510 0.179 0.000 1.016 28 N CA 1.563 54.692 53.050 0.133 0.000 0.872 28 N CB 0.151 38.693 38.487 0.093 0.000 0.973 28 N HN 0.595 nan 8.380 nan 0.000 0.433 29 T N -1.928 112.764 114.554 0.230 0.000 3.206 29 T HA 0.113 4.464 4.350 0.002 0.000 0.253 29 T C -0.089 174.811 174.700 0.334 0.000 1.042 29 T CA -0.474 61.789 62.100 0.271 0.000 0.931 29 T CB -0.017 69.034 68.868 0.305 0.000 1.029 29 T HN -0.121 nan 8.240 nan 0.000 0.564 30 D N 2.745 123.350 120.400 0.342 0.000 2.488 30 D HA 0.198 4.839 4.640 0.002 0.000 0.238 30 D C 0.141 176.641 176.300 0.334 0.000 1.138 30 D CA 0.703 54.916 54.000 0.355 0.000 0.873 30 D CB 0.554 41.670 40.800 0.526 0.000 1.183 30 D HN 0.507 nan 8.370 nan 0.000 0.458 31 E N 0.453 120.738 120.200 0.140 0.000 2.260 31 E HA 0.438 4.790 4.350 0.002 0.000 0.266 31 E C -0.831 175.652 176.600 -0.195 0.000 0.887 31 E CA -0.837 55.561 56.400 -0.004 0.000 0.777 31 E CB 1.983 31.730 29.700 0.078 0.000 1.205 31 E HN 0.259 nan 8.360 nan 0.000 0.414 32 V N 0.625 120.299 119.914 -0.400 0.000 3.001 32 V HA 0.750 4.871 4.120 0.002 0.000 0.314 32 V C -0.765 175.149 176.094 -0.301 0.000 1.099 32 V CA -1.107 60.941 62.300 -0.420 0.000 0.989 32 V CB 2.075 33.534 31.823 -0.606 0.000 1.040 32 V HN 0.580 nan 8.190 nan 0.000 0.434 33 R N 1.735 122.079 120.500 -0.261 0.000 2.393 33 R HA 0.778 5.120 4.340 0.002 0.000 0.315 33 R C -1.612 174.587 176.300 -0.168 0.000 0.952 33 R CA -0.357 55.618 56.100 -0.208 0.000 0.842 33 R CB 1.554 31.769 30.300 -0.142 0.000 1.163 33 R HN 0.810 nan 8.270 nan 0.000 0.450 34 V N 3.864 123.694 119.914 -0.139 0.000 2.495 34 V HA 0.570 4.691 4.120 0.002 0.000 0.298 34 V C -0.432 175.685 176.094 0.038 0.000 1.031 34 V CA -0.657 61.636 62.300 -0.010 0.000 0.871 34 V CB 2.032 33.935 31.823 0.132 0.000 0.988 34 V HN 0.879 nan 8.190 nan 0.000 0.432 35 T N 3.668 118.269 114.554 0.079 0.000 2.848 35 T HA 0.569 4.921 4.350 0.002 0.000 0.285 35 T C -0.538 174.242 174.700 0.133 0.000 0.995 35 T CA -0.434 61.725 62.100 0.098 0.000 0.970 35 T CB 1.855 70.758 68.868 0.059 0.000 0.976 35 T HN 0.343 nan 8.240 nan 0.000 0.441 36 V N 4.830 124.828 119.914 0.140 0.000 2.398 36 V HA 0.528 4.649 4.120 0.002 0.000 0.286 36 V C -0.459 175.715 176.094 0.134 0.000 1.026 36 V CA -0.671 61.722 62.300 0.154 0.000 0.868 36 V CB 1.058 32.958 31.823 0.127 0.000 0.982 36 V HN 0.686 nan 8.190 nan 0.000 0.443 37 L N 5.285 126.584 121.223 0.125 0.000 2.365 37 L HA 0.656 4.997 4.340 0.002 0.000 0.273 37 L C -0.056 176.798 176.870 -0.027 0.000 1.000 37 L CA -0.579 54.294 54.840 0.055 0.000 0.819 37 L CB 2.018 44.099 42.059 0.037 0.000 1.284 37 L HN 0.553 nan 8.230 nan 0.000 0.418 38 R N 2.635 123.053 120.500 -0.137 0.000 2.346 38 R HA 0.347 4.688 4.340 0.002 0.000 0.311 38 R C -0.771 175.370 176.300 -0.265 0.000 0.983 38 R CA -0.452 55.396 56.100 -0.420 0.000 0.880 38 R CB 1.345 31.329 30.300 -0.527 0.000 1.100 38 R HN 0.678 nan 8.270 nan 0.000 0.453 39 Q N 3.196 122.832 119.800 -0.273 0.000 2.290 39 Q HA 0.260 4.602 4.340 0.002 0.000 0.259 39 Q C -0.748 175.159 176.000 -0.155 0.000 0.941 39 Q CA -0.456 55.251 55.803 -0.160 0.000 0.912 39 Q CB 1.544 30.215 28.738 -0.112 0.000 1.244 39 Q HN 0.871 nan 8.270 nan 0.000 0.441 40 T N -0.000 114.490 114.554 -0.107 0.000 2.619 40 T HA 0.357 4.708 4.350 0.002 0.000 0.244 40 T C 0.034 174.700 174.700 -0.056 0.000 0.893 40 T CA -0.840 61.208 62.100 -0.086 0.000 1.093 40 T CB 0.223 69.044 68.868 -0.078 0.000 1.567 40 T HN 0.544 nan 8.240 nan 0.000 0.549 41 N N 2.318 120.993 118.700 -0.043 0.000 2.400 41 N HA 0.166 4.908 4.740 0.002 0.000 0.278 41 N C -0.416 175.079 175.510 -0.025 0.000 1.247 41 N CA 0.841 53.873 53.050 -0.030 0.000 0.970 41 N CB -0.086 38.387 38.487 -0.023 0.000 1.312 41 N HN 0.725 nan 8.380 nan 0.000 0.488 42 D N 0.067 120.453 120.400 -0.023 0.000 2.229 42 D HA -0.208 4.434 4.640 0.002 0.000 0.162 42 D C -0.170 176.119 176.300 -0.018 0.000 1.436 42 D CA 1.597 55.586 54.000 -0.017 0.000 1.324 42 D CB -0.450 40.343 40.800 -0.012 0.000 1.258 42 D HN 0.578 nan 8.370 nan 0.000 0.477 43 Q N -0.697 119.089 119.800 -0.024 0.000 2.306 43 Q HA 0.758 5.099 4.340 0.002 0.000 0.269 43 Q C -0.403 175.577 176.000 -0.034 0.000 1.053 43 Q CA -0.726 55.063 55.803 -0.023 0.000 0.879 43 Q CB 2.034 30.761 28.738 -0.019 0.000 1.344 43 Q HN 0.101 nan 8.270 nan 0.000 0.464 44 M N 0.670 120.253 119.600 -0.027 0.000 2.464 44 M HA 0.446 4.928 4.480 0.002 0.000 0.308 44 M C -1.093 175.192 176.300 -0.024 0.000 1.127 44 M CA -0.587 54.692 55.300 -0.035 0.000 0.913 44 M CB 2.472 35.060 32.600 -0.020 0.000 1.689 44 M HN 0.465 nan 8.290 nan 0.000 0.445 45 T N 1.202 115.735 114.554 -0.036 0.000 2.792 45 T HA 0.228 4.579 4.350 0.002 0.000 0.280 45 T C -0.605 174.102 174.700 0.012 0.000 0.990 45 T CA -0.623 61.470 62.100 -0.012 0.000 0.960 45 T CB 1.373 70.225 68.868 -0.026 0.000 0.939 45 T HN 0.618 nan 8.240 nan 0.000 0.439 46 E N 2.940 123.166 120.200 0.044 0.000 2.324 46 E HA 0.174 4.526 4.350 0.002 0.000 0.271 46 E C 0.447 177.111 176.600 0.107 0.000 1.028 46 E CA -0.307 56.137 56.400 0.073 0.000 0.890 46 E CB 0.624 30.375 29.700 0.086 0.000 1.004 46 E HN 0.356 nan 8.360 nan 0.000 0.431 47 V N 4.464 124.450 119.914 0.120 0.000 2.374 47 V HA -0.028 4.094 4.120 0.002 0.000 0.241 47 V C 0.645 176.872 176.094 0.221 0.000 1.034 47 V CA 1.121 63.527 62.300 0.176 0.000 1.037 47 V CB -0.160 31.781 31.823 0.197 0.000 0.682 47 V HN 0.968 nan 8.190 nan 0.000 0.463 48 c N -1.821 116.780 118.600 0.002 0.000 3.312 48 c HA 0.907 5.479 4.570 0.002 0.000 0.332 48 c C -0.557 173.427 174.090 -0.177 0.000 1.340 48 c CA -0.655 55.388 56.329 -0.476 0.000 1.265 48 c CB 0.893 42.879 42.510 -0.874 0.000 1.563 48 c HN 0.703 nan 8.230 nan 0.000 0.471 49 A N 0.374 123.059 122.820 -0.225 0.000 2.612 49 A HA 0.976 5.298 4.320 0.002 0.000 0.293 49 A C -0.720 176.728 177.584 -0.227 0.000 1.075 49 A CA 0.143 52.183 52.037 0.005 0.000 0.680 49 A CB 1.618 20.627 19.000 0.015 0.000 1.279 49 A HN 2.005 nan 8.150 nan 0.000 0.411 50 T N -0.342 113.879 114.554 -0.555 0.000 2.802 50 T HA 0.675 5.026 4.350 0.002 0.000 0.311 50 T C -1.169 173.099 174.700 -0.720 0.000 1.405 50 T CA -0.030 61.592 62.100 -0.797 0.000 1.016 50 T CB 1.699 69.630 68.868 -1.561 0.000 1.352 50 T HN 0.870 nan 8.240 nan 0.000 0.498 51 T N 2.443 116.598 114.554 -0.664 0.000 2.823 51 T HA 0.702 5.054 4.350 0.002 0.000 0.279 51 T C -1.225 173.084 174.700 -0.652 0.000 0.998 51 T CA -0.234 61.560 62.100 -0.510 0.000 0.994 51 T CB 0.394 69.089 68.868 -0.289 0.000 0.960 51 T HN 0.371 nan 8.240 nan 0.000 0.448 52 F N 1.818 121.583 119.950 -0.309 0.000 2.460 52 F HA 0.337 4.865 4.527 0.002 0.000 0.341 52 F C 1.514 177.192 175.800 -0.203 0.000 1.130 52 F CA -0.882 56.965 58.000 -0.254 0.000 0.962 52 F CB 1.921 40.677 39.000 -0.405 0.000 1.171 52 F HN 0.669 nan 8.300 nan 0.000 0.436 53 T N -1.601 113.024 114.554 0.119 0.000 3.023 53 T HA 0.239 4.590 4.350 0.002 0.000 0.253 53 T C -0.086 174.726 174.700 0.186 0.000 1.038 53 T CA -0.092 62.065 62.100 0.095 0.000 0.962 53 T CB -0.225 68.655 68.868 0.021 0.000 1.018 53 T HN 0.651 nan 8.240 nan 0.000 0.521 54 E N 0.209 120.579 120.200 0.284 0.000 2.372 54 E HA 0.602 4.954 4.350 0.002 0.000 0.279 54 E C -1.698 175.078 176.600 0.293 0.000 0.946 54 E CA -1.324 55.228 56.400 0.253 0.000 0.769 54 E CB 1.237 31.022 29.700 0.142 0.000 1.230 54 E HN -0.155 nan 8.360 nan 0.000 0.442 55 K N 0.654 121.132 120.400 0.130 0.000 2.180 55 K HA 0.248 4.569 4.320 0.002 0.000 0.251 55 K C -0.167 176.433 176.600 0.001 0.000 1.014 55 K CA 0.106 56.366 56.287 -0.045 0.000 0.913 55 K CB 0.026 32.417 32.500 -0.182 0.000 1.008 55 K HN 0.739 nan 8.250 nan 0.000 0.490 56 N N -0.813 117.858 118.700 -0.048 0.000 2.735 56 N HA -0.187 4.554 4.740 0.002 0.000 0.248 56 N C -1.259 174.280 175.510 0.049 0.000 1.083 56 N CA 0.548 53.592 53.050 -0.010 0.000 0.703 56 N CB -0.861 37.619 38.487 -0.012 0.000 1.005 56 N HN 0.451 nan 8.380 nan 0.000 0.550 57 T N 0.185 114.802 114.554 0.105 0.000 2.861 57 T HA 0.442 4.794 4.350 0.002 0.000 0.287 57 T C 0.164 175.018 174.700 0.257 0.000 1.003 57 T CA -0.522 61.680 62.100 0.170 0.000 0.977 57 T CB 2.564 71.561 68.868 0.214 0.000 0.996 57 T HN -0.079 nan 8.240 nan 0.000 0.448 58 V N 2.818 122.859 119.914 0.213 0.000 2.498 58 V HA 0.660 4.781 4.120 0.002 0.000 0.279 58 V C 0.939 177.195 176.094 0.270 0.000 1.048 58 V CA -0.126 62.326 62.300 0.254 0.000 0.967 58 V CB 1.211 33.127 31.823 0.156 0.000 0.988 58 V HN 1.044 nan 8.190 nan 0.000 0.473 59 G N 1.914 110.935 108.800 0.367 0.000 2.887 59 G HA2 0.600 4.561 3.960 0.002 0.000 0.277 59 G HA3 0.600 4.561 3.960 0.002 0.000 0.277 59 G C -0.403 174.549 174.900 0.086 0.000 1.346 59 G CA -0.866 44.194 45.100 -0.068 0.000 1.058 59 G HN 0.648 nan 8.290 nan 0.000 0.535 60 F N -2.096 117.779 119.950 -0.124 0.000 3.093 60 F HA -0.149 4.379 4.527 0.002 0.000 0.287 60 F C 1.595 177.428 175.800 0.055 0.000 0.882 60 F CA -0.309 57.694 58.000 0.006 0.000 1.063 60 F CB -1.284 37.686 39.000 -0.049 0.000 1.097 60 F HN 0.182 nan 8.300 nan 0.000 0.604 61 L N 0.945 122.232 121.223 0.106 0.000 2.187 61 L HA -0.162 4.180 4.340 0.002 0.000 0.213 61 L C 2.100 178.975 176.870 0.009 0.000 1.100 61 L CA 2.352 57.224 54.840 0.053 0.000 0.765 61 L CB -0.796 41.265 42.059 0.003 0.000 0.904 61 L HN 0.370 nan 8.230 nan 0.000 0.437 62 D N -3.150 117.236 120.400 -0.023 0.000 2.325 62 D HA -0.062 4.579 4.640 0.002 0.000 0.225 62 D C -0.219 175.842 176.300 -0.397 0.000 1.096 62 D CA -0.125 53.757 54.000 -0.197 0.000 0.844 62 D CB -0.472 40.167 40.800 -0.269 0.000 0.925 62 D HN 0.179 nan 8.370 nan 0.000 0.513 63 Y N 0.025 120.216 120.300 -0.182 0.000 2.328 63 Y HA 0.346 4.897 4.550 0.002 0.000 0.333 63 Y C -1.624 174.007 175.900 -0.448 0.000 0.958 63 Y CA -2.322 55.504 58.100 -0.457 0.000 1.167 63 Y CB 2.303 40.451 38.460 -0.519 0.000 1.151 63 Y HN -0.221 nan 8.280 nan 0.000 0.470 64 P HA -0.131 nan 4.420 nan 0.000 0.221 64 P C 0.625 177.897 177.300 -0.047 0.000 1.150 64 P CA 1.271 64.309 63.100 -0.105 0.000 0.800 64 P CB 0.047 31.764 31.700 0.029 0.000 0.787 65 F N -3.637 116.373 119.950 0.099 0.000 2.693 65 F HA 0.401 4.929 4.527 0.002 0.000 0.303 65 F C 0.187 175.966 175.800 -0.035 0.000 1.097 65 F CA -1.121 56.903 58.000 0.040 0.000 1.330 65 F CB -1.094 37.933 39.000 0.046 0.000 1.067 65 F HN -0.204 nan 8.300 nan 0.000 0.565 66 c N -0.194 118.308 118.600 -0.164 0.000 2.994 66 c HA 0.809 5.380 4.570 0.002 0.000 0.305 66 c C -0.187 173.745 174.090 -0.263 0.000 1.251 66 c CA -0.657 55.478 56.329 -0.323 0.000 1.478 66 c CB 1.319 43.411 42.510 -0.697 0.000 1.922 66 c HN 0.467 nan 8.230 nan 0.000 0.472 67 S N -0.075 115.429 115.700 -0.327 0.000 2.615 67 S HA 0.933 5.404 4.470 0.002 0.000 0.269 67 S C -0.842 173.821 174.600 0.104 0.000 1.161 67 S CA 0.407 58.620 58.200 0.021 0.000 0.817 67 S CB 1.819 65.049 63.200 0.049 0.000 1.131 67 S HN 1.895 nan 8.310 nan 0.000 0.467 68 G N 0.548 109.581 108.800 0.389 0.000 2.338 68 G HA2 0.514 4.475 3.960 0.002 0.000 0.295 68 G HA3 0.514 4.475 3.960 0.002 0.000 0.295 68 G C -0.918 174.219 174.900 0.394 0.000 1.461 68 G CA 0.224 45.557 45.100 0.387 0.000 0.817 68 G HN 1.321 nan 8.290 nan 0.000 0.556 69 T N -2.279 112.348 114.554 0.123 0.000 2.887 69 T HA 0.818 5.169 4.350 0.002 0.000 0.292 69 T C -1.414 173.029 174.700 -0.429 0.000 1.087 69 T CA -0.830 61.215 62.100 -0.092 0.000 1.009 69 T CB 2.406 71.253 68.868 -0.034 0.000 1.203 69 T HN 1.677 nan 8.240 nan 0.000 0.518 70 F N 1.417 120.929 119.950 -0.730 0.000 2.578 70 F HA 0.795 5.324 4.527 0.002 0.000 0.311 70 F C -1.316 174.316 175.800 -0.280 0.000 1.094 70 F CA -0.878 56.719 58.000 -0.671 0.000 0.923 70 F CB 2.036 40.337 39.000 -1.164 0.000 1.230 70 F HN 0.809 nan 8.300 nan 0.000 0.450 71 N N 2.676 120.693 118.700 -1.138 0.000 2.610 71 N HA 0.167 4.908 4.740 0.002 0.000 0.264 71 N C -1.717 173.180 175.510 -1.021 0.000 1.348 71 N CA -0.656 51.787 53.050 -1.011 0.000 0.819 71 N CB 2.247 40.470 38.487 -0.441 0.000 1.521 71 N HN 0.818 nan 8.380 nan 0.000 0.497 72 E N 0.392 120.228 120.200 -0.607 0.000 2.694 72 E HA -0.025 4.326 4.350 0.002 0.000 0.250 72 E C 0.072 176.544 176.600 -0.213 0.000 0.963 72 E CA 1.450 57.712 56.400 -0.230 0.000 0.949 72 E CB 0.053 29.689 29.700 -0.107 0.000 0.911 72 E HN 0.762 nan 8.360 nan 0.000 0.500 73 S N 2.427 117.958 115.700 -0.283 0.000 2.691 73 S HA -0.317 4.155 4.470 0.002 0.000 0.262 73 S C 0.077 174.437 174.600 -0.400 0.000 1.284 73 S CA 1.321 59.043 58.200 -0.797 0.000 1.372 73 S CB -1.110 61.824 63.200 -0.444 0.000 1.693 73 S HN 0.743 nan 8.310 nan 0.000 0.647 74 R N -0.052 120.425 120.500 -0.039 0.000 2.548 74 R HA 0.692 5.033 4.340 0.002 0.000 0.280 74 R C -1.653 174.750 176.300 0.172 0.000 1.061 74 R CA -0.418 55.727 56.100 0.075 0.000 0.915 74 R CB 2.136 32.417 30.300 -0.032 0.000 1.210 74 R HN 0.276 nan 8.270 nan 0.000 0.442 75 V N 4.328 124.365 119.914 0.205 0.000 2.417 75 V HA 0.389 4.511 4.120 0.002 0.000 0.291 75 V C -0.536 175.581 176.094 0.039 0.000 1.024 75 V CA -0.915 61.465 62.300 0.133 0.000 0.861 75 V CB 1.772 33.707 31.823 0.188 0.000 0.985 75 V HN 0.726 nan 8.190 nan 0.000 0.436 76 N N 5.673 124.363 118.700 -0.016 0.000 2.462 76 N HA 0.465 5.206 4.740 0.002 0.000 0.242 76 N C -0.781 174.686 175.510 -0.071 0.000 1.010 76 N CA -0.218 52.801 53.050 -0.052 0.000 0.939 76 N CB 1.800 40.261 38.487 -0.043 0.000 1.127 76 N HN 0.515 nan 8.380 nan 0.000 0.509 77 L N 1.348 122.423 121.223 -0.247 0.000 2.343 77 L HA 0.511 4.852 4.340 0.002 0.000 0.275 77 L C 0.457 177.082 176.870 -0.409 0.000 1.056 77 L CA -0.300 54.309 54.840 -0.386 0.000 0.804 77 L CB 1.436 43.041 42.059 -0.757 0.000 1.203 77 L HN 0.267 nan 8.230 nan 0.000 0.440 78 T N 3.152 117.509 114.554 -0.327 0.000 2.991 78 T HA 0.568 4.920 4.350 0.002 0.000 0.303 78 T C -0.569 174.002 174.700 -0.214 0.000 1.015 78 T CA -0.328 61.647 62.100 -0.210 0.000 1.007 78 T CB 1.393 70.199 68.868 -0.103 0.000 1.034 78 T HN 0.264 nan 8.240 nan 0.000 0.446 79 I N 3.420 123.914 120.570 -0.127 0.000 2.406 79 I HA 0.427 4.598 4.170 0.002 0.000 0.290 79 I C -0.002 176.102 176.117 -0.022 0.000 0.999 79 I CA -0.782 60.467 61.300 -0.085 0.000 1.124 79 I CB 1.943 39.876 38.000 -0.113 0.000 1.289 79 I HN 0.505 nan 8.210 nan 0.000 0.441 80 Q N 2.850 122.673 119.800 0.039 0.000 2.486 80 Q HA 0.610 4.952 4.340 0.002 0.000 0.274 80 Q C 0.775 176.825 176.000 0.083 0.000 1.076 80 Q CA -0.642 55.198 55.803 0.061 0.000 0.872 80 Q CB 1.548 30.331 28.738 0.076 0.000 1.383 80 Q HN 0.856 nan 8.270 nan 0.000 0.478 81 G N 0.265 109.107 108.800 0.070 0.000 2.203 81 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 81 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 81 G C -0.283 174.629 174.900 0.021 0.000 1.012 81 G CA 0.080 45.212 45.100 0.053 0.000 0.749 81 G HN 0.313 nan 8.290 nan 0.000 0.512 82 L N -0.330 120.903 121.223 0.015 0.000 2.416 82 L HA 0.476 4.817 4.340 0.002 0.000 0.272 82 L C 1.288 178.165 176.870 0.013 0.000 1.161 82 L CA -0.247 54.593 54.840 0.000 0.000 0.845 82 L CB 0.530 42.577 42.059 -0.020 0.000 1.119 82 L HN 0.251 nan 8.230 nan 0.000 0.464 83 R N 1.548 122.054 120.500 0.012 0.000 2.875 83 R HA 0.542 4.884 4.340 0.002 0.000 0.251 83 R C 0.917 177.232 176.300 0.025 0.000 1.123 83 R CA -0.362 55.747 56.100 0.016 0.000 1.064 83 R CB 0.890 31.194 30.300 0.007 0.000 1.205 83 R HN 0.686 nan 8.270 nan 0.000 0.503 84 A N 0.709 123.544 122.820 0.027 0.000 1.917 84 A HA -0.165 4.156 4.320 0.002 0.000 0.219 84 A C 1.906 179.509 177.584 0.033 0.000 1.182 84 A CA 2.243 54.300 52.037 0.034 0.000 0.633 84 A CB -0.961 18.057 19.000 0.031 0.000 0.819 84 A HN 0.536 nan 8.150 nan 0.000 0.448 85 V N -2.672 117.256 119.914 0.023 0.000 3.305 85 V HA -0.073 4.048 4.120 0.002 0.000 0.269 85 V C 0.891 177.001 176.094 0.026 0.000 1.157 85 V CA 1.900 64.212 62.300 0.019 0.000 1.157 85 V CB -0.674 31.153 31.823 0.008 0.000 0.772 85 V HN 0.386 nan 8.190 nan 0.000 0.498 86 D N 0.300 120.725 120.400 0.042 0.000 2.340 86 D HA 0.071 4.712 4.640 0.002 0.000 0.220 86 D C 0.886 177.264 176.300 0.130 0.000 1.039 86 D CA 0.441 54.493 54.000 0.088 0.000 0.866 86 D CB 0.067 40.913 40.800 0.076 0.000 0.913 86 D HN 0.450 nan 8.370 nan 0.000 0.523 87 T N 0.752 115.344 114.554 0.063 0.000 2.934 87 T HA 0.431 4.782 4.350 0.002 0.000 0.306 87 T C 0.653 175.358 174.700 0.009 0.000 1.042 87 T CA 0.397 62.509 62.100 0.020 0.000 1.145 87 T CB 1.120 69.996 68.868 0.013 0.000 0.982 87 T HN 0.274 nan 8.240 nan 0.000 0.544 88 G N 1.670 110.465 108.800 -0.009 0.000 2.317 88 G HA2 0.392 4.353 3.960 0.002 0.000 0.293 88 G HA3 0.392 4.353 3.960 0.002 0.000 0.293 88 G C -2.118 172.729 174.900 -0.088 0.000 1.287 88 G CA -1.014 44.034 45.100 -0.087 0.000 0.850 88 G HN 0.711 nan 8.290 nan 0.000 0.515 89 L N 0.358 121.454 121.223 -0.211 0.000 2.275 89 L HA 0.800 5.141 4.340 0.002 0.000 0.288 89 L C -1.413 175.280 176.870 -0.295 0.000 1.046 89 L CA -0.866 53.882 54.840 -0.154 0.000 0.805 89 L CB 0.635 42.618 42.059 -0.126 0.000 1.193 89 L HN 0.466 nan 8.230 nan 0.000 0.426 90 Y N 5.639 125.884 120.300 -0.091 0.000 2.326 90 Y HA 0.476 5.028 4.550 0.003 0.000 0.331 90 Y C -0.546 175.360 175.900 0.011 0.000 0.962 90 Y CA -0.938 57.147 58.100 -0.024 0.000 1.167 90 Y CB 1.391 39.854 38.460 0.004 0.000 1.148 90 Y HN 0.289 nan 8.280 nan 0.000 0.463 91 L N 3.343 124.639 121.223 0.122 0.000 2.312 91 L HA 0.340 4.681 4.340 0.002 0.000 0.281 91 L C 0.113 177.092 176.870 0.182 0.000 1.070 91 L CA -0.495 54.418 54.840 0.122 0.000 0.805 91 L CB 1.255 43.352 42.059 0.064 0.000 1.174 91 L HN 0.740 nan 8.230 nan 0.000 0.434 92 c N 5.064 123.784 118.600 0.200 0.000 2.295 92 c HA 0.487 5.058 4.570 0.002 0.000 0.331 92 c C 0.203 174.384 174.090 0.151 0.000 1.280 92 c CA -0.716 55.739 56.329 0.211 0.000 1.746 92 c CB 0.551 43.223 42.510 0.270 0.000 2.328 92 c HN 0.899 nan 8.230 nan 0.000 0.521 93 K N 4.956 125.428 120.400 0.120 0.000 2.292 93 K HA 0.756 5.078 4.320 0.002 0.000 0.257 93 K C -1.557 175.065 176.600 0.036 0.000 0.940 93 K CA -0.489 55.845 56.287 0.078 0.000 0.811 93 K CB 1.546 34.082 32.500 0.061 0.000 1.120 93 K HN 0.618 nan 8.250 nan 0.000 0.428 94 V N 3.652 123.563 119.914 -0.004 0.000 2.487 94 V HA 0.319 4.440 4.120 0.002 0.000 0.298 94 V C -0.780 175.134 176.094 -0.300 0.000 1.028 94 V CA -0.788 61.429 62.300 -0.139 0.000 0.860 94 V CB 1.517 33.250 31.823 -0.151 0.000 0.991 94 V HN 0.865 nan 8.190 nan 0.000 0.427 95 E N 4.108 124.081 120.200 -0.378 0.000 2.165 95 E HA 0.475 4.826 4.350 0.002 0.000 0.266 95 E C -1.454 174.757 176.600 -0.649 0.000 0.889 95 E CA -0.900 55.193 56.400 -0.511 0.000 0.756 95 E CB 1.867 31.419 29.700 -0.246 0.000 1.131 95 E HN 0.580 nan 8.360 nan 0.000 0.411 96 L N 6.181 126.816 121.223 -0.979 0.000 2.312 96 L HA 0.238 4.580 4.340 0.002 0.000 0.287 96 L C 0.546 177.194 176.870 -0.369 0.000 1.091 96 L CA 0.382 54.773 54.840 -0.750 0.000 0.846 96 L CB 0.423 41.910 42.059 -0.953 0.000 1.219 96 L HN 0.870 nan 8.230 nan 0.000 0.439 97 M N 4.400 123.906 119.600 -0.157 0.000 2.506 97 M HA 0.092 4.574 4.480 0.002 0.000 0.260 97 M C -0.677 175.718 176.300 0.157 0.000 1.104 97 M CA 0.697 56.032 55.300 0.058 0.000 1.112 97 M CB 0.103 32.718 32.600 0.025 0.000 1.401 97 M HN 0.536 nan 8.290 nan 0.000 0.473 98 Y N 0.082 120.348 120.300 -0.057 0.000 2.521 98 Y HA 0.338 4.889 4.550 0.002 0.000 0.326 98 Y C -3.003 172.880 175.900 -0.029 0.000 1.176 98 Y CA -2.130 55.955 58.100 -0.026 0.000 1.079 98 Y CB 1.550 40.003 38.460 -0.011 0.000 1.341 98 Y HN -0.226 nan 8.280 nan 0.000 0.456 99 P HA 0.379 nan 4.420 nan 0.000 0.278 99 P C -2.867 174.134 177.300 -0.498 0.000 1.266 99 P CA -1.815 60.551 63.100 -1.223 0.000 0.807 99 P CB 0.994 32.055 31.700 -1.065 0.000 1.094 100 P HA 0.219 nan 4.420 nan 0.000 0.272 100 P C -1.894 175.331 177.300 -0.125 0.000 1.223 100 P CA -0.743 62.284 63.100 -0.121 0.000 0.784 100 P CB -1.110 30.553 31.700 -0.062 0.000 0.923 101 P HA 0.162 nan 4.420 nan 0.000 0.278 101 P C -1.096 176.276 177.300 0.120 0.000 1.258 101 P CA -0.404 62.731 63.100 0.059 0.000 0.811 101 P CB 0.542 32.287 31.700 0.075 0.000 1.063 102 Y N 2.503 122.821 120.300 0.029 0.000 2.411 102 Y HA 0.351 4.901 4.550 0.001 0.000 0.333 102 Y C -0.399 175.587 175.900 0.143 0.000 1.186 102 Y CA 0.177 58.294 58.100 0.028 0.000 1.381 102 Y CB 0.160 38.625 38.460 0.009 0.000 1.273 102 Y HN 0.368 nan 8.280 nan 0.000 0.546 103 F N 4.674 124.229 119.950 -0.657 0.000 2.665 103 F HA 0.725 5.253 4.527 0.002 0.000 0.308 103 F C -2.460 172.959 175.800 -0.635 0.000 1.112 103 F CA -1.547 56.175 58.000 -0.464 0.000 0.972 103 F CB 0.582 39.471 39.000 -0.185 0.000 1.295 103 F HN 0.265 nan 8.300 nan 0.000 0.440 104 V N 2.291 122.225 119.914 0.033 0.000 2.841 104 V HA 0.972 5.094 4.120 0.002 0.000 0.310 104 V C -0.155 176.085 176.094 0.243 0.000 1.090 104 V CA -0.195 62.064 62.300 -0.069 0.000 0.930 104 V CB 1.557 33.318 31.823 -0.103 0.000 1.014 104 V HN 1.356 nan 8.190 nan 0.000 0.425 105 G N 2.566 111.492 108.800 0.211 0.000 2.690 105 G HA2 0.774 4.736 3.960 0.002 0.000 0.291 105 G HA3 0.774 4.736 3.960 0.002 0.000 0.291 105 G C -1.665 173.318 174.900 0.139 0.000 1.403 105 G CA -0.649 44.579 45.100 0.212 0.000 0.864 105 G HN 0.651 nan 8.290 nan 0.000 0.480 106 M N 0.599 120.270 119.600 0.117 0.000 2.446 106 M HA 0.616 5.098 4.480 0.002 0.000 0.294 106 M C 0.354 176.716 176.300 0.102 0.000 1.158 106 M CA -0.523 54.838 55.300 0.102 0.000 0.899 106 M CB 2.007 34.653 32.600 0.077 0.000 1.687 106 M HN 0.832 nan 8.290 nan 0.000 0.455 107 G N 1.541 110.409 108.800 0.113 0.000 2.580 107 G HA2 0.208 4.169 3.960 0.002 0.000 0.278 107 G HA3 0.208 4.169 3.960 0.002 0.000 0.278 107 G C -0.050 174.895 174.900 0.074 0.000 1.212 107 G CA -0.612 44.550 45.100 0.104 0.000 0.939 107 G HN 0.977 nan 8.290 nan 0.000 0.513 108 N N -0.331 118.404 118.700 0.057 0.000 2.515 108 N HA 0.262 5.003 4.740 0.002 0.000 0.185 108 N C 0.842 176.367 175.510 0.025 0.000 1.109 108 N CA 0.544 53.615 53.050 0.036 0.000 0.903 108 N CB 0.172 38.676 38.487 0.028 0.000 0.969 108 N HN 0.943 nan 8.380 nan 0.000 0.450 109 G N -0.168 108.652 108.800 0.033 0.000 2.784 109 G HA2 -0.155 3.807 3.960 0.002 0.000 0.686 109 G HA3 -0.155 3.807 3.960 0.002 0.000 0.686 109 G C -0.817 174.060 174.900 -0.038 0.000 1.156 109 G CA -1.018 44.089 45.100 0.012 0.000 0.757 109 G HN -0.033 nan 8.290 nan 0.000 0.642 110 T N 2.864 117.358 114.554 -0.100 0.000 2.771 110 T HA 0.526 4.877 4.350 0.002 0.000 0.281 110 T C 0.374 174.968 174.700 -0.175 0.000 0.982 110 T CA -0.375 61.580 62.100 -0.241 0.000 0.978 110 T CB 1.363 69.812 68.868 -0.698 0.000 0.930 110 T HN 0.569 nan 8.240 nan 0.000 0.447 111 Q N 3.057 122.765 119.800 -0.154 0.000 2.323 111 Q HA 0.358 4.699 4.340 0.002 0.000 0.257 111 Q C -0.387 175.410 176.000 -0.338 0.000 1.022 111 Q CA -0.019 55.644 55.803 -0.233 0.000 0.919 111 Q CB 0.853 29.483 28.738 -0.180 0.000 1.220 111 Q HN 0.596 nan 8.270 nan 0.000 0.427 112 I N 3.400 123.778 120.570 -0.321 0.000 2.321 112 I HA 0.202 4.374 4.170 0.002 0.000 0.291 112 I C -0.804 175.098 176.117 -0.359 0.000 0.998 112 I CA -0.715 60.422 61.300 -0.272 0.000 1.227 112 I CB 0.533 38.366 38.000 -0.278 0.000 1.368 112 I HN 0.498 nan 8.210 nan 0.000 0.466 113 Y N 5.324 125.617 120.300 -0.011 0.000 2.342 113 Y HA 0.315 4.866 4.550 0.002 0.000 0.338 113 Y C 0.176 176.078 175.900 0.003 0.000 0.965 113 Y CA -0.810 57.293 58.100 0.005 0.000 1.159 113 Y CB 1.497 39.957 38.460 -0.001 0.000 1.157 113 Y HN 0.212 nan 8.280 nan 0.000 0.486 114 V N 6.408 126.395 119.914 0.121 0.000 2.222 114 V HA 0.169 4.290 4.120 0.002 0.000 0.253 114 V C 0.232 176.381 176.094 0.092 0.000 1.210 114 V CA -0.394 61.955 62.300 0.082 0.000 1.079 114 V CB -0.888 30.965 31.823 0.050 0.000 1.265 114 V HN 0.621 nan 8.190 nan 0.000 0.494 115 I N 3.743 124.369 120.570 0.092 0.000 2.396 115 I HA 0.213 4.385 4.170 0.002 0.000 0.289 115 I C 0.226 176.374 176.117 0.051 0.000 1.056 115 I CA -0.303 61.039 61.300 0.069 0.000 1.365 115 I CB 0.452 38.484 38.000 0.053 0.000 1.407 115 I HN 0.536 nan 8.210 nan 0.000 0.509 116 D N 6.333 126.759 120.400 0.044 0.000 3.218 116 D HA -0.134 4.507 4.640 0.002 0.000 0.213 116 D C -1.826 174.501 176.300 0.046 0.000 1.192 116 D CA 0.173 54.196 54.000 0.038 0.000 0.940 116 D CB -0.448 40.371 40.800 0.031 0.000 0.841 116 D HN 0.382 nan 8.370 nan 0.000 0.391 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.131 63.100 0.052 0.000 0.800 117 P CB 0.000 31.723 31.700 0.038 0.000 0.726