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 1wm6_1_H DATA FIRST_RESID 2 DATA SEQUENCE RDPFMEALGL KVLHLAPGEA VVAGEVRADH LNLHGTAHGG FLYALADSAF DATA SEQUENCE ALASNTRGPA VALSCRMDYF RPLGAGARVE ARAVEVNLSR RTATYRVEVV DATA SEQUENCE SEGKLVALFT GTVFRL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.014 0.000 0.893 2 R CA 0.000 56.103 56.100 0.006 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 D N 3.386 123.795 120.400 0.016 0.000 2.339 3 D HA 0.220 4.860 4.640 -0.000 0.000 0.241 3 D C -1.687 174.648 176.300 0.059 0.000 1.183 3 D CA -1.840 52.181 54.000 0.035 0.000 0.859 3 D CB 1.544 42.361 40.800 0.030 0.000 1.067 3 D HN 0.243 nan 8.370 nan 0.000 0.484 4 P HA -0.192 nan 4.420 nan 0.000 0.213 4 P C 1.345 178.738 177.300 0.154 0.000 1.176 4 P CA 0.891 64.051 63.100 0.101 0.000 0.919 4 P CB -0.022 31.739 31.700 0.101 0.000 0.791 5 F N -0.862 119.098 119.950 0.017 0.000 2.134 5 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 5 F C 2.319 178.134 175.800 0.025 0.000 1.097 5 F CA 1.489 59.504 58.000 0.025 0.000 1.264 5 F CB -0.833 38.182 39.000 0.024 0.000 1.001 5 F HN -0.192 nan 8.300 nan 0.000 0.479 6 M N -0.496 119.116 119.600 0.020 0.000 2.117 6 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 6 M C 2.267 178.521 176.300 -0.077 0.000 1.065 6 M CA 1.930 57.181 55.300 -0.081 0.000 1.114 6 M CB -0.562 32.023 32.600 -0.025 0.000 1.361 6 M HN 0.182 nan 8.290 nan 0.000 0.408 7 E N 0.311 120.497 120.200 -0.024 0.000 2.072 7 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 7 E C 1.944 178.535 176.600 -0.015 0.000 0.985 7 E CA 1.153 57.548 56.400 -0.009 0.000 0.801 7 E CB 0.028 29.735 29.700 0.011 0.000 0.750 7 E HN 0.468 nan 8.360 nan 0.000 0.452 8 A N 0.781 123.586 122.820 -0.025 0.000 1.978 8 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 8 A C 2.003 179.568 177.584 -0.032 0.000 1.170 8 A CA 1.067 53.093 52.037 -0.019 0.000 0.636 8 A CB -0.431 18.575 19.000 0.010 0.000 0.810 8 A HN 0.299 nan 8.150 nan 0.000 0.448 9 L N -1.413 119.743 121.223 -0.112 0.000 2.592 9 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 9 L C 1.543 178.497 176.870 0.139 0.000 1.127 9 L CA 0.428 55.274 54.840 0.010 0.000 0.884 9 L CB -0.280 41.649 42.059 -0.217 0.000 1.065 9 L HN 0.571 nan 8.230 nan 0.000 0.457 10 G N 1.112 109.949 108.800 0.061 0.000 2.176 10 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 10 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 10 G C 0.129 175.067 174.900 0.064 0.000 1.024 10 G CA -0.080 45.065 45.100 0.075 0.000 0.755 10 G HN 0.245 nan 8.290 nan 0.000 0.507 11 L N -0.632 120.598 121.223 0.012 0.000 2.375 11 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 11 L C 0.670 177.532 176.870 -0.014 0.000 1.107 11 L CA -0.289 54.542 54.840 -0.015 0.000 0.806 11 L CB 1.105 43.113 42.059 -0.085 0.000 1.146 11 L HN 0.055 nan 8.230 nan 0.000 0.447 12 K N 1.760 122.153 120.400 -0.012 0.000 2.443 12 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 12 K C -1.291 175.299 176.600 -0.015 0.000 0.933 12 K CA -0.822 55.460 56.287 -0.009 0.000 0.792 12 K CB 2.776 35.280 32.500 0.005 0.000 1.185 12 K HN 0.208 nan 8.250 nan 0.000 0.425 13 V N 4.979 124.883 119.914 -0.018 0.000 2.439 13 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 13 V C 1.073 177.170 176.094 0.005 0.000 1.040 13 V CA 0.080 62.369 62.300 -0.019 0.000 1.002 13 V CB 0.305 32.109 31.823 -0.032 0.000 1.000 13 V HN 0.729 nan 8.190 nan 0.000 0.477 14 L N 3.824 125.062 121.223 0.024 0.000 2.616 14 L HA 0.370 4.710 4.340 -0.000 0.000 0.229 14 L C 0.349 177.295 176.870 0.127 0.000 1.110 14 L CA 0.262 55.133 54.840 0.052 0.000 0.884 14 L CB 0.045 42.129 42.059 0.042 0.000 1.115 14 L HN 0.798 nan 8.230 nan 0.000 0.481 15 H N -0.091 118.965 119.070 -0.023 0.000 3.139 15 H HA 0.548 5.104 4.556 -0.000 0.000 0.325 15 H C -1.970 173.342 175.328 -0.027 0.000 1.146 15 H CA -1.045 54.992 56.048 -0.020 0.000 1.351 15 H CB 1.476 31.230 29.762 -0.014 0.000 2.005 15 H HN -0.160 nan 8.280 nan 0.000 0.517 16 L N 4.145 125.026 121.223 -0.570 0.000 2.580 16 L HA 0.892 5.232 4.340 -0.000 0.000 0.266 16 L C -1.515 175.075 176.870 -0.467 0.000 0.955 16 L CA 0.385 54.950 54.840 -0.458 0.000 0.886 16 L CB 1.226 43.160 42.059 -0.209 0.000 1.263 16 L HN 0.900 nan 8.230 nan 0.000 0.406 17 A N 4.780 127.349 122.820 -0.417 0.000 2.564 17 A HA 0.997 5.317 4.320 -0.000 0.000 0.288 17 A C -2.960 174.558 177.584 -0.110 0.000 1.164 17 A CA -1.605 50.308 52.037 -0.206 0.000 0.712 17 A CB 1.336 20.259 19.000 -0.129 0.000 1.303 17 A HN 0.489 nan 8.150 nan 0.000 0.418 18 P HA 0.301 nan 4.420 nan 0.000 0.262 18 P C 0.882 178.195 177.300 0.022 0.000 1.199 18 P CA 2.165 65.256 63.100 -0.015 0.000 0.763 18 P CB 0.496 32.195 31.700 -0.001 0.000 0.790 19 G N 2.226 111.058 108.800 0.054 0.000 2.168 19 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 19 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 19 G C -0.130 174.866 174.900 0.161 0.000 0.977 19 G CA 0.425 45.630 45.100 0.176 0.000 0.659 19 G HN 0.664 nan 8.290 nan 0.000 0.533 20 E N -1.476 118.743 120.200 0.032 0.000 2.413 20 E HA 0.817 5.167 4.350 -0.000 0.000 0.277 20 E C -0.595 175.953 176.600 -0.085 0.000 0.958 20 E CA -0.772 55.641 56.400 0.021 0.000 0.779 20 E CB 1.931 31.674 29.700 0.072 0.000 1.278 20 E HN 1.520 nan 8.360 nan 0.000 0.456 21 A N 0.978 123.768 122.820 -0.051 0.000 2.594 21 A HA 0.557 4.877 4.320 -0.000 0.000 0.296 21 A C -1.660 175.914 177.584 -0.016 0.000 1.061 21 A CA -0.696 51.288 52.037 -0.088 0.000 0.689 21 A CB 1.909 20.828 19.000 -0.135 0.000 1.280 21 A HN 0.350 nan 8.150 nan 0.000 0.406 22 V N 1.790 121.712 119.914 0.013 0.000 2.483 22 V HA 0.595 4.715 4.120 -0.000 0.000 0.297 22 V C -0.567 175.522 176.094 -0.009 0.000 1.027 22 V CA -0.530 61.786 62.300 0.026 0.000 0.855 22 V CB 1.494 33.369 31.823 0.087 0.000 0.995 22 V HN 0.786 nan 8.190 nan 0.000 0.424 23 V N 3.711 123.599 119.914 -0.044 0.000 2.604 23 V HA 0.932 5.052 4.120 -0.000 0.000 0.305 23 V C 0.216 176.280 176.094 -0.050 0.000 1.043 23 V CA -0.398 61.867 62.300 -0.058 0.000 0.888 23 V CB 1.811 33.574 31.823 -0.101 0.000 0.995 23 V HN 1.008 nan 8.190 nan 0.000 0.429 24 A N 2.810 125.614 122.820 -0.028 0.000 2.423 24 A HA 1.066 5.386 4.320 -0.000 0.000 0.304 24 A C -0.055 177.537 177.584 0.014 0.000 1.104 24 A CA -0.097 51.937 52.037 -0.005 0.000 0.757 24 A CB 2.158 21.166 19.000 0.013 0.000 1.313 24 A HN 1.423 nan 8.150 nan 0.000 0.423 25 G N -0.604 108.231 108.800 0.057 0.000 2.559 25 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 25 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 25 G C -1.771 173.238 174.900 0.182 0.000 1.424 25 G CA -0.398 44.780 45.100 0.129 0.000 0.786 25 G HN 0.810 nan 8.290 nan 0.000 0.485 26 E N -0.379 119.950 120.200 0.214 0.000 2.222 26 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 26 E C -0.641 176.066 176.600 0.179 0.000 0.884 26 E CA -0.714 55.784 56.400 0.164 0.000 0.764 26 E CB 2.341 32.093 29.700 0.087 0.000 1.169 26 E HN 0.253 nan 8.360 nan 0.000 0.413 27 V N 5.281 125.262 119.914 0.112 0.000 2.403 27 V HA 0.127 4.247 4.120 -0.000 0.000 0.265 27 V C 0.577 176.619 176.094 -0.086 0.000 1.034 27 V CA 0.364 62.651 62.300 -0.022 0.000 1.036 27 V CB -0.160 31.663 31.823 -0.001 0.000 1.032 27 V HN 0.620 nan 8.190 nan 0.000 0.478 28 R N 3.472 123.817 120.500 -0.257 0.000 2.608 28 R HA 0.608 4.948 4.340 -0.000 0.000 0.255 28 R C 1.568 177.642 176.300 -0.377 0.000 1.086 28 R CA -0.194 55.669 56.100 -0.395 0.000 1.125 28 R CB 0.603 30.546 30.300 -0.594 0.000 1.193 28 R HN 0.625 nan 8.270 nan 0.000 0.553 29 A N 1.125 123.784 122.820 -0.269 0.000 1.972 29 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 29 A C 1.332 178.798 177.584 -0.198 0.000 1.169 29 A CA 1.952 53.880 52.037 -0.182 0.000 0.635 29 A CB -0.524 18.400 19.000 -0.126 0.000 0.810 29 A HN 0.861 nan 8.150 nan 0.000 0.446 30 D N -1.433 118.786 120.400 -0.301 0.000 2.349 30 D HA -0.077 4.563 4.640 -0.000 0.000 0.224 30 D C 0.830 177.040 176.300 -0.150 0.000 1.029 30 D CA 0.621 54.492 54.000 -0.215 0.000 0.879 30 D CB -0.800 39.884 40.800 -0.194 0.000 0.906 30 D HN 0.752 nan 8.370 nan 0.000 0.528 31 H N -0.510 118.431 119.070 -0.215 0.000 2.586 31 H HA 0.307 4.863 4.556 0.000 0.000 0.273 31 H C 0.511 175.759 175.328 -0.132 0.000 0.997 31 H CA -0.554 55.309 56.048 -0.308 0.000 1.177 31 H CB 0.896 30.134 29.762 -0.874 0.000 1.471 31 H HN -0.022 nan 8.280 nan 0.000 0.538 32 L N 2.001 123.236 121.223 0.020 0.000 2.439 32 L HA 0.126 4.466 4.340 -0.000 0.000 0.261 32 L C 0.434 177.370 176.870 0.111 0.000 1.153 32 L CA -0.848 54.025 54.840 0.055 0.000 0.808 32 L CB 0.601 42.664 42.059 0.006 0.000 1.126 32 L HN 0.350 nan 8.230 nan 0.000 0.460 33 N N 0.633 119.399 118.700 0.110 0.000 2.476 33 N HA 0.180 4.920 4.740 -0.000 0.000 0.287 33 N C 0.660 176.146 175.510 -0.039 0.000 1.262 33 N CA -0.765 52.343 53.050 0.095 0.000 0.980 33 N CB 0.480 38.945 38.487 -0.037 0.000 1.163 33 N HN 0.579 nan 8.380 nan 0.000 0.592 34 L N -0.858 120.262 121.223 -0.172 0.000 2.129 34 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 34 L C 0.910 177.597 176.870 -0.304 0.000 1.087 34 L CA 1.531 56.197 54.840 -0.290 0.000 0.757 34 L CB -0.430 41.352 42.059 -0.460 0.000 0.896 34 L HN 0.569 nan 8.230 nan 0.000 0.434 35 H N -0.988 118.081 119.070 -0.002 0.000 2.526 35 H HA 0.180 4.736 4.556 -0.000 0.000 0.274 35 H C 1.617 176.943 175.328 -0.003 0.000 0.999 35 H CA 0.740 56.784 56.048 -0.007 0.000 1.157 35 H CB 0.338 30.089 29.762 -0.019 0.000 1.407 35 H HN 0.474 nan 8.280 nan 0.000 0.568 36 G N 1.358 110.197 108.800 0.065 0.000 2.176 36 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 36 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 36 G C 0.741 175.669 174.900 0.047 0.000 0.979 36 G CA 0.592 45.720 45.100 0.046 0.000 0.641 36 G HN 0.606 nan 8.290 nan 0.000 0.530 37 T N -1.701 112.889 114.554 0.060 0.000 2.948 37 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 37 T C 0.595 175.336 174.700 0.068 0.000 1.019 37 T CA 0.315 62.449 62.100 0.057 0.000 1.013 37 T CB 1.934 70.835 68.868 0.054 0.000 1.117 37 T HN 1.758 nan 8.240 nan 0.000 0.533 38 A N 2.010 124.884 122.820 0.090 0.000 2.545 38 A HA 0.162 4.482 4.320 -0.000 0.000 0.253 38 A C 0.627 178.322 177.584 0.186 0.000 1.074 38 A CA -0.159 51.966 52.037 0.146 0.000 0.760 38 A CB -0.845 18.285 19.000 0.216 0.000 1.005 38 A HN 0.921 nan 8.150 nan 0.000 0.506 39 H N 2.347 121.491 119.070 0.123 0.000 2.972 39 H HA 0.035 4.590 4.556 -0.000 0.000 0.343 39 H C 1.611 177.037 175.328 0.164 0.000 1.054 39 H CA 1.283 57.400 56.048 0.115 0.000 1.412 39 H CB 0.955 30.791 29.762 0.123 0.000 1.385 39 H HN 0.684 nan 8.280 nan 0.000 0.600 40 G N 3.071 111.872 108.800 0.002 0.000 2.450 40 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 40 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 40 G C 1.633 176.803 174.900 0.450 0.000 1.130 40 G CA 0.562 45.735 45.100 0.120 0.000 0.760 40 G HN 0.706 nan 8.290 nan 0.000 0.557 41 G N 0.086 109.280 108.800 0.657 0.000 2.448 41 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 41 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 41 G C 1.491 176.623 174.900 0.386 0.000 1.135 41 G CA 0.750 46.117 45.100 0.445 0.000 0.784 41 G HN 0.377 nan 8.290 nan 0.000 0.543 42 F N 1.235 121.327 119.950 0.235 0.000 2.098 42 F HA 0.141 4.668 4.527 0.000 0.000 0.294 42 F C 2.379 178.232 175.800 0.088 0.000 1.107 42 F CA 0.934 58.973 58.000 0.065 0.000 1.234 42 F CB -0.287 38.698 39.000 -0.026 0.000 1.002 42 F HN 0.020 nan 8.300 nan 0.000 0.472 43 L N -0.796 120.481 121.223 0.089 0.000 2.079 43 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 43 L C 2.405 179.258 176.870 -0.027 0.000 1.081 43 L CA 1.755 56.588 54.840 -0.013 0.000 0.752 43 L CB -1.048 41.167 42.059 0.260 0.000 0.896 43 L HN 0.294 nan 8.230 nan 0.000 0.433 44 Y N 0.643 120.970 120.300 0.044 0.000 2.220 44 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 44 Y C 2.500 178.387 175.900 -0.022 0.000 1.129 44 Y CA 1.075 59.210 58.100 0.059 0.000 1.161 44 Y CB -0.220 38.344 38.460 0.174 0.000 0.997 44 Y HN 0.074 nan 8.280 nan 0.000 0.522 45 A N 0.297 123.211 122.820 0.157 0.000 1.940 45 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 45 A C 2.165 179.625 177.584 -0.205 0.000 1.176 45 A CA 1.813 53.904 52.037 0.090 0.000 0.631 45 A CB -1.217 17.885 19.000 0.170 0.000 0.814 45 A HN 0.570 nan 8.150 nan 0.000 0.446 46 L N -0.301 120.677 121.223 -0.407 0.000 2.017 46 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 46 L C 2.632 179.274 176.870 -0.381 0.000 1.073 46 L CA 2.362 56.940 54.840 -0.436 0.000 0.745 46 L CB -0.853 40.875 42.059 -0.552 0.000 0.894 46 L HN 0.314 nan 8.230 nan 0.000 0.432 47 A N -0.958 121.583 122.820 -0.465 0.000 1.898 47 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 47 A C 2.087 179.109 177.584 -0.936 0.000 1.181 47 A CA 1.705 53.339 52.037 -0.672 0.000 0.620 47 A CB -1.012 17.548 19.000 -0.733 0.000 0.819 47 A HN 0.577 nan 8.150 nan 0.000 0.442 48 D N -0.653 119.229 120.400 -0.864 0.000 2.178 48 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 48 D C 2.057 178.242 176.300 -0.192 0.000 0.980 48 D CA 1.481 55.151 54.000 -0.550 0.000 0.842 48 D CB 0.049 40.669 40.800 -0.299 0.000 0.948 48 D HN 0.343 nan 8.370 nan 0.000 0.472 49 S N -0.623 114.952 115.700 -0.208 0.000 2.355 49 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 49 S C 2.047 176.551 174.600 -0.161 0.000 1.031 49 S CA 0.940 59.062 58.200 -0.130 0.000 0.993 49 S CB -0.341 62.785 63.200 -0.124 0.000 0.859 49 S HN 0.448 nan 8.310 nan 0.000 0.453 50 A N 1.115 123.811 122.820 -0.207 0.000 1.902 50 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 50 A C 1.893 179.366 177.584 -0.186 0.000 1.181 50 A CA 1.439 53.367 52.037 -0.182 0.000 0.623 50 A CB -0.899 17.994 19.000 -0.179 0.000 0.818 50 A HN 0.504 nan 8.150 nan 0.000 0.443 51 F N 1.351 121.059 119.950 -0.404 0.000 2.095 51 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 51 F C 2.457 178.055 175.800 -0.336 0.000 1.104 51 F CA 1.361 59.134 58.000 -0.378 0.000 1.232 51 F CB -0.715 38.025 39.000 -0.434 0.000 0.987 51 F HN 0.245 nan 8.300 nan 0.000 0.475 52 A N 0.805 123.390 122.820 -0.393 0.000 1.877 52 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 52 A C 2.382 179.734 177.584 -0.388 0.000 1.186 52 A CA 1.904 53.674 52.037 -0.446 0.000 0.620 52 A CB -1.250 17.642 19.000 -0.180 0.000 0.822 52 A HN 0.526 nan 8.150 nan 0.000 0.443 53 L N -0.863 120.189 121.223 -0.284 0.000 1.994 53 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 53 L C 3.149 179.845 176.870 -0.290 0.000 1.071 53 L CA 1.161 55.860 54.840 -0.234 0.000 0.745 53 L CB -0.562 41.393 42.059 -0.173 0.000 0.892 53 L HN 0.438 nan 8.230 nan 0.000 0.431 54 A N 0.055 122.661 122.820 -0.356 0.000 1.908 54 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 54 A C 2.508 179.749 177.584 -0.571 0.000 1.181 54 A CA 2.199 54.002 52.037 -0.390 0.000 0.627 54 A CB -0.758 18.020 19.000 -0.370 0.000 0.818 54 A HN 0.556 nan 8.150 nan 0.000 0.445 55 S N 0.028 115.188 115.700 -0.900 0.000 2.383 55 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 55 S C 1.467 175.883 174.600 -0.307 0.000 1.026 55 S CA 1.122 58.859 58.200 -0.771 0.000 0.981 55 S CB -0.595 62.073 63.200 -0.887 0.000 0.818 55 S HN 0.589 nan 8.310 nan 0.000 0.472 56 N N 1.837 120.364 118.700 -0.289 0.000 2.521 56 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 56 N C 1.345 176.784 175.510 -0.118 0.000 1.146 56 N CA 1.251 54.200 53.050 -0.168 0.000 0.893 56 N CB -0.146 38.248 38.487 -0.155 0.000 0.975 56 N HN 0.826 nan 8.380 nan 0.000 0.451 57 T N -2.030 112.453 114.554 -0.119 0.000 3.085 57 T HA 0.111 4.461 4.350 -0.000 0.000 0.263 57 T C 1.419 176.094 174.700 -0.042 0.000 1.127 57 T CA 0.340 62.393 62.100 -0.078 0.000 1.103 57 T CB 0.188 69.011 68.868 -0.076 0.000 0.921 57 T HN -0.061 nan 8.240 nan 0.000 0.510 58 R N 1.456 121.937 120.500 -0.031 0.000 2.393 58 R HA 0.499 4.839 4.340 -0.000 0.000 0.244 58 R C 1.226 177.510 176.300 -0.026 0.000 0.920 58 R CA 0.368 56.463 56.100 -0.009 0.000 1.076 58 R CB -0.163 30.154 30.300 0.030 0.000 1.119 58 R HN 0.624 nan 8.270 nan 0.000 0.524 59 G N 2.060 110.836 108.800 -0.039 0.000 2.555 59 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 59 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 59 G C -2.815 172.059 174.900 -0.043 0.000 1.275 59 G CA -1.246 43.832 45.100 -0.038 0.000 0.871 59 G HN -0.072 nan 8.290 nan 0.000 0.603 60 P HA 0.380 nan 4.420 nan 0.000 0.259 60 P C 0.009 177.299 177.300 -0.016 0.000 1.163 60 P CA 1.328 64.415 63.100 -0.022 0.000 0.760 60 P CB 0.791 32.491 31.700 -0.001 0.000 0.762 61 A N 3.292 126.099 122.820 -0.022 0.000 2.549 61 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 61 A C -1.337 176.260 177.584 0.022 0.000 1.061 61 A CA -0.737 51.300 52.037 -0.001 0.000 0.690 61 A CB 2.183 21.147 19.000 -0.060 0.000 1.287 61 A HN 0.414 nan 8.150 nan 0.000 0.402 62 V N 1.698 121.679 119.914 0.111 0.000 2.588 62 V HA 0.727 4.847 4.120 -0.000 0.000 0.304 62 V C 0.476 176.670 176.094 0.167 0.000 1.042 62 V CA -0.013 62.357 62.300 0.117 0.000 0.877 62 V CB 1.326 33.227 31.823 0.130 0.000 0.996 62 V HN 1.903 nan 8.190 nan 0.000 0.425 63 A N 6.145 129.074 122.820 0.182 0.000 2.498 63 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 63 A C 0.499 178.229 177.584 0.244 0.000 1.068 63 A CA 0.235 52.467 52.037 0.325 0.000 0.766 63 A CB 0.340 19.631 19.000 0.485 0.000 1.003 63 A HN 1.002 nan 8.150 nan 0.000 0.497 64 L N 1.322 122.696 121.223 0.250 0.000 2.590 64 L HA 0.244 4.584 4.340 -0.000 0.000 0.181 64 L C 1.087 178.024 176.870 0.113 0.000 1.134 64 L CA 0.670 55.605 54.840 0.158 0.000 0.850 64 L CB 0.023 42.178 42.059 0.161 0.000 1.172 64 L HN 0.662 nan 8.230 nan 0.000 0.498 65 S N -0.910 114.850 115.700 0.100 0.000 2.557 65 S HA 0.587 5.057 4.470 -0.000 0.000 0.291 65 S C -1.078 173.473 174.600 -0.082 0.000 1.116 65 S CA -0.661 57.549 58.200 0.016 0.000 0.992 65 S CB 1.250 64.450 63.200 0.001 0.000 1.028 65 S HN 0.218 nan 8.310 nan 0.000 0.484 66 C N 3.533 122.741 119.300 -0.153 0.000 2.802 66 C HA 0.778 5.238 4.460 -0.000 0.000 0.307 66 C C -0.328 174.445 174.990 -0.362 0.000 1.222 66 C CA -0.923 57.840 59.018 -0.426 0.000 1.580 66 C CB 1.619 29.103 27.740 -0.426 0.000 2.119 66 C HN 0.984 nan 8.230 nan 0.000 0.479 67 R N 1.860 122.026 120.500 -0.556 0.000 2.575 67 R HA 0.748 5.088 4.340 -0.000 0.000 0.293 67 R C -1.553 174.500 176.300 -0.412 0.000 0.983 67 R CA -0.513 55.380 56.100 -0.345 0.000 0.887 67 R CB 1.475 31.627 30.300 -0.246 0.000 1.184 67 R HN 0.762 nan 8.270 nan 0.000 0.445 68 M N 3.620 123.075 119.600 -0.242 0.000 2.190 68 M HA 0.378 4.858 4.480 -0.000 0.000 0.312 68 M C -1.806 174.232 176.300 -0.436 0.000 0.990 68 M CA -0.265 54.853 55.300 -0.304 0.000 0.927 68 M CB 1.725 34.235 32.600 -0.150 0.000 1.571 68 M HN 0.466 nan 8.290 nan 0.000 0.427 69 D N 4.744 124.831 120.400 -0.522 0.000 2.381 69 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 69 D C -1.392 174.333 176.300 -0.958 0.000 1.068 69 D CA 0.142 53.820 54.000 -0.536 0.000 0.832 69 D CB 0.855 41.449 40.800 -0.344 0.000 1.101 69 D HN 0.515 nan 8.370 nan 0.000 0.515 70 Y N 1.556 121.587 120.300 -0.449 0.000 2.313 70 Y HA 0.181 4.731 4.550 -0.000 0.000 0.332 70 Y C 0.776 176.498 175.900 -0.297 0.000 1.071 70 Y CA -0.573 57.301 58.100 -0.376 0.000 1.169 70 Y CB 0.677 39.066 38.460 -0.119 0.000 1.192 70 Y HN 0.307 nan 8.280 nan 0.000 0.487 71 F N 0.190 120.246 119.950 0.176 0.000 2.577 71 F HA 0.362 4.889 4.527 -0.000 0.000 0.276 71 F C 0.324 176.185 175.800 0.102 0.000 1.032 71 F CA -0.516 57.551 58.000 0.111 0.000 1.297 71 F CB 0.223 39.265 39.000 0.070 0.000 1.061 71 F HN 0.182 nan 8.300 nan 0.000 0.680 72 R N 0.803 121.473 120.500 0.284 0.000 2.673 72 R HA 0.459 4.799 4.340 -0.000 0.000 0.281 72 R C -2.773 173.620 176.300 0.154 0.000 0.991 72 R CA -1.830 54.384 56.100 0.189 0.000 0.896 72 R CB 1.607 32.008 30.300 0.170 0.000 1.201 72 R HN -0.173 nan 8.270 nan 0.000 0.457 73 P HA 0.322 nan 4.420 nan 0.000 0.281 73 P C -0.939 176.420 177.300 0.097 0.000 1.249 73 P CA -0.423 62.733 63.100 0.093 0.000 0.810 73 P CB 1.283 33.019 31.700 0.060 0.000 1.008 74 L N 0.759 122.045 121.223 0.104 0.000 2.381 74 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 74 L C 0.792 177.710 176.870 0.081 0.000 0.997 74 L CA -0.727 54.174 54.840 0.101 0.000 0.818 74 L CB 2.313 44.454 42.059 0.136 0.000 1.310 74 L HN 0.512 nan 8.230 nan 0.000 0.416 75 G N 0.634 109.471 108.800 0.062 0.000 2.491 75 G HA2 0.650 4.610 3.960 -0.000 0.000 0.327 75 G HA3 0.650 4.610 3.960 -0.000 0.000 0.327 75 G C -0.425 174.492 174.900 0.029 0.000 1.189 75 G CA -0.473 44.652 45.100 0.042 0.000 0.956 75 G HN 0.755 nan 8.290 nan 0.000 0.491 76 A N -1.253 121.571 122.820 0.006 0.000 2.555 76 A HA 0.486 4.806 4.320 -0.000 0.000 0.233 76 A C 1.708 179.289 177.584 -0.004 0.000 1.060 76 A CA 1.511 53.537 52.037 -0.017 0.000 0.759 76 A CB -0.403 18.576 19.000 -0.034 0.000 0.995 76 A HN 2.622 nan 8.150 nan 0.000 0.506 77 G N 0.249 109.043 108.800 -0.010 0.000 2.267 77 G HA2 0.110 4.070 3.960 -0.000 0.000 0.257 77 G HA3 0.110 4.070 3.960 -0.000 0.000 0.257 77 G C 0.696 175.613 174.900 0.029 0.000 0.998 77 G CA 0.649 45.752 45.100 0.005 0.000 0.620 77 G HN 2.319 nan 8.290 nan 0.000 0.529 78 A N 0.481 123.327 122.820 0.044 0.000 2.477 78 A HA 0.638 4.958 4.320 -0.000 0.000 0.246 78 A C 0.731 178.365 177.584 0.083 0.000 1.078 78 A CA 0.306 52.381 52.037 0.064 0.000 0.770 78 A CB 0.160 19.207 19.000 0.078 0.000 1.011 78 A HN 0.525 nan 8.150 nan 0.000 0.494 79 R N 1.205 121.749 120.500 0.073 0.000 2.234 79 R HA 0.450 4.790 4.340 -0.000 0.000 0.324 79 R C -0.621 175.730 176.300 0.085 0.000 1.054 79 R CA -0.167 55.979 56.100 0.077 0.000 0.912 79 R CB 1.355 31.688 30.300 0.054 0.000 1.030 79 R HN 0.504 nan 8.270 nan 0.000 0.455 80 V N 2.468 122.444 119.914 0.104 0.000 2.769 80 V HA 0.429 4.549 4.120 -0.000 0.000 0.312 80 V C -0.953 175.168 176.094 0.045 0.000 1.061 80 V CA -0.550 61.802 62.300 0.087 0.000 0.931 80 V CB 2.114 34.014 31.823 0.129 0.000 1.010 80 V HN 0.797 nan 8.190 nan 0.000 0.433 81 E N 3.307 123.520 120.200 0.022 0.000 2.272 81 E HA 0.770 5.120 4.350 -0.000 0.000 0.269 81 E C -1.108 175.474 176.600 -0.029 0.000 0.877 81 E CA -0.796 55.602 56.400 -0.003 0.000 0.755 81 E CB 2.105 31.811 29.700 0.010 0.000 1.192 81 E HN 0.967 nan 8.360 nan 0.000 0.422 82 A N 4.179 126.962 122.820 -0.061 0.000 2.273 82 A HA 0.522 4.842 4.320 -0.000 0.000 0.315 82 A C -0.685 176.862 177.584 -0.061 0.000 1.256 82 A CA -0.627 51.354 52.037 -0.093 0.000 0.851 82 A CB 0.511 19.406 19.000 -0.174 0.000 1.172 82 A HN 0.597 nan 8.150 nan 0.000 0.508 83 R N 2.114 122.596 120.500 -0.030 0.000 2.239 83 R HA 0.542 4.882 4.340 -0.000 0.000 0.332 83 R C -0.186 176.126 176.300 0.020 0.000 0.988 83 R CA -0.135 55.969 56.100 0.006 0.000 0.859 83 R CB 1.744 32.061 30.300 0.029 0.000 1.148 83 R HN 0.734 nan 8.270 nan 0.000 0.482 84 A N 3.111 125.941 122.820 0.018 0.000 2.301 84 A HA 0.574 4.894 4.320 -0.000 0.000 0.298 84 A C 0.086 177.747 177.584 0.128 0.000 1.185 84 A CA -0.606 51.471 52.037 0.066 0.000 0.830 84 A CB 0.732 19.737 19.000 0.009 0.000 1.112 84 A HN 0.534 nan 8.150 nan 0.000 0.508 85 V N 0.263 120.293 119.914 0.194 0.000 2.914 85 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 85 V C -0.335 175.918 176.094 0.266 0.000 1.084 85 V CA -0.898 61.517 62.300 0.192 0.000 0.963 85 V CB 1.632 33.525 31.823 0.117 0.000 1.025 85 V HN 0.917 nan 8.190 nan 0.000 0.432 86 E N 1.264 121.573 120.200 0.182 0.000 2.229 86 E HA 0.480 4.830 4.350 -0.000 0.000 0.283 86 E C -0.007 176.526 176.600 -0.112 0.000 1.030 86 E CA -0.394 55.967 56.400 -0.065 0.000 0.836 86 E CB 1.908 31.575 29.700 -0.055 0.000 1.068 86 E HN 0.656 nan 8.360 nan 0.000 0.401 87 V N 3.678 123.473 119.914 -0.198 0.000 3.085 87 V HA 0.114 4.234 4.120 -0.000 0.000 0.245 87 V C 0.308 176.327 176.094 -0.124 0.000 1.114 87 V CA 0.340 62.576 62.300 -0.107 0.000 1.108 87 V CB -0.046 31.740 31.823 -0.062 0.000 0.798 87 V HN 0.664 nan 8.190 nan 0.000 0.471 88 N N -0.320 118.259 118.700 -0.201 0.000 2.431 88 N HA 0.484 5.224 4.740 -0.000 0.000 0.275 88 N C -1.854 173.542 175.510 -0.189 0.000 1.091 88 N CA -0.442 52.519 53.050 -0.149 0.000 0.922 88 N CB 2.100 40.529 38.487 -0.098 0.000 1.666 88 N HN 0.030 nan 8.380 nan 0.000 0.484 89 L N 2.327 123.477 121.223 -0.121 0.000 2.415 89 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 89 L C -1.047 175.785 176.870 -0.063 0.000 0.984 89 L CA -0.016 54.766 54.840 -0.098 0.000 0.853 89 L CB 1.153 43.167 42.059 -0.074 0.000 1.215 89 L HN 0.587 nan 8.230 nan 0.000 0.419 90 S N 3.253 118.917 115.700 -0.059 0.000 2.768 90 S HA 0.512 4.982 4.470 -0.000 0.000 0.300 90 S C 0.990 175.554 174.600 -0.061 0.000 1.122 90 S CA -0.613 57.557 58.200 -0.051 0.000 0.995 90 S CB 1.834 65.007 63.200 -0.044 0.000 1.195 90 S HN 0.720 nan 8.310 nan 0.000 0.547 91 R N 0.246 120.710 120.500 -0.061 0.000 2.066 91 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 91 R C 1.108 177.331 176.300 -0.127 0.000 1.131 91 R CA 1.234 57.289 56.100 -0.075 0.000 0.955 91 R CB -0.014 30.252 30.300 -0.057 0.000 0.851 91 R HN 0.325 nan 8.270 nan 0.000 0.432 92 R N -0.033 120.377 120.500 -0.151 0.000 2.365 92 R HA 0.130 4.470 4.340 -0.000 0.000 0.223 92 R C 0.208 176.311 176.300 -0.328 0.000 0.899 92 R CA 0.632 56.552 56.100 -0.300 0.000 1.059 92 R CB 1.032 31.182 30.300 -0.249 0.000 1.086 92 R HN 0.373 nan 8.270 nan 0.000 0.522 93 T N -2.653 111.814 114.554 -0.145 0.000 2.883 93 T HA 0.840 5.190 4.350 -0.000 0.000 0.301 93 T C -1.069 173.616 174.700 -0.025 0.000 1.158 93 T CA -0.818 61.247 62.100 -0.058 0.000 1.007 93 T CB 2.679 71.558 68.868 0.018 0.000 1.186 93 T HN 0.061 nan 8.240 nan 0.000 0.499 94 A N 0.990 123.830 122.820 0.033 0.000 2.549 94 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 94 A C -0.516 177.080 177.584 0.019 0.000 1.061 94 A CA -0.882 51.145 52.037 -0.016 0.000 0.690 94 A CB 1.845 20.871 19.000 0.043 0.000 1.287 94 A HN 0.943 nan 8.150 nan 0.000 0.402 95 T N 1.418 115.852 114.554 -0.201 0.000 2.861 95 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 95 T C -1.525 172.976 174.700 -0.332 0.000 1.003 95 T CA 0.033 62.089 62.100 -0.074 0.000 0.977 95 T CB 0.616 69.467 68.868 -0.030 0.000 0.996 95 T HN 0.414 nan 8.240 nan 0.000 0.448 96 Y N 0.915 121.365 120.300 0.250 0.000 2.536 96 Y HA 0.661 5.211 4.550 -0.000 0.000 0.347 96 Y C 0.290 176.316 175.900 0.210 0.000 1.000 96 Y CA -1.335 56.910 58.100 0.242 0.000 1.051 96 Y CB 1.697 40.374 38.460 0.363 0.000 1.259 96 Y HN 0.458 nan 8.280 nan 0.000 0.468 97 R N 1.369 122.046 120.500 0.295 0.000 2.514 97 R HA 0.830 5.170 4.340 -0.000 0.000 0.301 97 R C -2.161 174.271 176.300 0.220 0.000 0.962 97 R CA -0.610 55.621 56.100 0.217 0.000 0.882 97 R CB 1.186 31.562 30.300 0.127 0.000 1.143 97 R HN 0.578 nan 8.270 nan 0.000 0.452 98 V N 4.133 124.175 119.914 0.213 0.000 2.483 98 V HA 0.291 4.411 4.120 -0.000 0.000 0.297 98 V C -0.618 175.512 176.094 0.061 0.000 1.027 98 V CA -0.785 61.562 62.300 0.078 0.000 0.855 98 V CB 1.644 33.380 31.823 -0.145 0.000 0.995 98 V HN 0.839 nan 8.190 nan 0.000 0.424 99 E N 3.314 123.540 120.200 0.042 0.000 2.174 99 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 99 E C -1.071 175.537 176.600 0.013 0.000 0.992 99 E CA -0.583 55.847 56.400 0.051 0.000 0.803 99 E CB 2.466 32.206 29.700 0.067 0.000 1.090 99 E HN 0.437 nan 8.360 nan 0.000 0.396 100 V N 4.400 124.321 119.914 0.012 0.000 2.364 100 V HA 0.215 4.335 4.120 -0.000 0.000 0.272 100 V C -0.046 176.074 176.094 0.043 0.000 1.036 100 V CA -0.510 61.787 62.300 -0.006 0.000 0.880 100 V CB 1.185 32.989 31.823 -0.032 0.000 0.991 100 V HN 0.397 nan 8.190 nan 0.000 0.460 101 V N 3.808 123.745 119.914 0.038 0.000 2.769 101 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 101 V C -0.169 175.959 176.094 0.055 0.000 1.061 101 V CA -0.402 61.931 62.300 0.055 0.000 0.931 101 V CB 2.268 34.118 31.823 0.046 0.000 1.010 101 V HN 0.800 nan 8.190 nan 0.000 0.433 102 S N 1.955 117.694 115.700 0.065 0.000 2.677 102 S HA 0.442 4.912 4.470 -0.000 0.000 0.283 102 S C -0.272 174.361 174.600 0.055 0.000 1.159 102 S CA -0.491 57.748 58.200 0.064 0.000 1.001 102 S CB 0.876 64.124 63.200 0.080 0.000 1.032 102 S HN 0.885 nan 8.310 nan 0.000 0.487 103 E N 2.737 122.964 120.200 0.045 0.000 2.269 103 E HA -0.250 4.100 4.350 -0.000 0.000 0.223 103 E C 0.878 177.500 176.600 0.035 0.000 1.244 103 E CA 0.744 57.166 56.400 0.038 0.000 0.713 103 E CB -1.672 28.051 29.700 0.038 0.000 1.178 103 E HN 1.433 nan 8.360 nan 0.000 0.370 104 G N -0.416 108.405 108.800 0.035 0.000 2.168 104 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 104 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 104 G C 0.109 175.031 174.900 0.038 0.000 0.977 104 G CA 0.865 45.983 45.100 0.032 0.000 0.659 104 G HN 0.156 nan 8.290 nan 0.000 0.533 105 K N -0.352 120.078 120.400 0.050 0.000 2.164 105 K HA 0.596 4.916 4.320 -0.000 0.000 0.258 105 K C -0.268 176.383 176.600 0.085 0.000 0.951 105 K CA -1.315 55.008 56.287 0.061 0.000 0.844 105 K CB 2.079 34.619 32.500 0.067 0.000 1.099 105 K HN 0.181 nan 8.250 nan 0.000 0.435 106 L N 4.198 125.482 121.223 0.101 0.000 2.363 106 L HA 0.066 4.406 4.340 -0.000 0.000 0.286 106 L C 0.762 177.784 176.870 0.254 0.000 1.106 106 L CA 0.339 55.275 54.840 0.161 0.000 0.859 106 L CB 0.403 42.556 42.059 0.157 0.000 1.223 106 L HN 0.478 nan 8.230 nan 0.000 0.446 107 V N 4.637 124.670 119.914 0.199 0.000 2.407 107 V HA 0.262 4.382 4.120 -0.000 0.000 0.245 107 V C 1.005 177.186 176.094 0.145 0.000 1.041 107 V CA 1.231 63.645 62.300 0.190 0.000 1.040 107 V CB -0.695 31.207 31.823 0.131 0.000 0.671 107 V HN 0.892 nan 8.190 nan 0.000 0.455 108 A N -0.708 122.134 122.820 0.036 0.000 2.612 108 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 108 A C -1.988 175.488 177.584 -0.180 0.000 1.075 108 A CA -0.419 51.427 52.037 -0.318 0.000 0.680 108 A CB 1.740 20.543 19.000 -0.329 0.000 1.279 108 A HN 0.117 nan 8.150 nan 0.000 0.411 109 L N 1.008 122.028 121.223 -0.338 0.000 2.349 109 L HA 0.830 5.170 4.340 -0.000 0.000 0.278 109 L C -1.456 175.371 176.870 -0.072 0.000 0.996 109 L CA -0.484 54.332 54.840 -0.040 0.000 0.825 109 L CB 1.210 43.368 42.059 0.164 0.000 1.243 109 L HN 0.698 nan 8.230 nan 0.000 0.412 110 F N 3.762 123.610 119.950 -0.171 0.000 2.469 110 F HA 0.774 5.301 4.527 -0.000 0.000 0.332 110 F C -0.570 175.136 175.800 -0.158 0.000 1.103 110 F CA -0.161 57.712 58.000 -0.211 0.000 0.979 110 F CB 1.895 40.727 39.000 -0.279 0.000 1.137 110 F HN 0.508 nan 8.300 nan 0.000 0.463 111 T N 4.531 118.768 114.554 -0.528 0.000 2.840 111 T HA 0.698 5.048 4.350 -0.000 0.000 0.287 111 T C -0.332 173.980 174.700 -0.647 0.000 0.991 111 T CA -0.725 61.181 62.100 -0.324 0.000 0.964 111 T CB 1.199 69.952 68.868 -0.190 0.000 0.954 111 T HN 0.940 nan 8.240 nan 0.000 0.438 112 G N 1.365 109.955 108.800 -0.349 0.000 2.612 112 G HA2 0.668 4.628 3.960 -0.000 0.000 0.298 112 G HA3 0.668 4.628 3.960 -0.000 0.000 0.298 112 G C -1.096 173.919 174.900 0.191 0.000 1.336 112 G CA -0.606 44.236 45.100 -0.431 0.000 0.953 112 G HN 0.588 nan 8.290 nan 0.000 0.482 113 T N 0.333 115.040 114.554 0.255 0.000 2.861 113 T HA 0.640 4.990 4.350 -0.000 0.000 0.287 113 T C 0.084 175.045 174.700 0.435 0.000 1.003 113 T CA -0.430 61.873 62.100 0.337 0.000 0.977 113 T CB 1.569 70.533 68.868 0.159 0.000 0.996 113 T HN 1.063 nan 8.240 nan 0.000 0.448 114 V N 0.689 120.837 119.914 0.389 0.000 3.019 114 V HA 0.861 4.981 4.120 -0.000 0.000 0.317 114 V C -1.002 175.234 176.094 0.238 0.000 1.094 114 V CA -1.289 61.190 62.300 0.298 0.000 1.000 114 V CB 1.776 33.696 31.823 0.162 0.000 1.060 114 V HN 0.767 nan 8.190 nan 0.000 0.443 115 F N 2.421 122.423 119.950 0.087 0.000 2.411 115 F HA 0.675 5.202 4.527 -0.000 0.000 0.352 115 F C 0.509 176.332 175.800 0.038 0.000 1.123 115 F CA -0.816 57.218 58.000 0.057 0.000 1.044 115 F CB 1.271 40.299 39.000 0.047 0.000 1.135 115 F HN 0.565 nan 8.300 nan 0.000 0.461 116 R N 7.366 127.540 120.500 -0.544 0.000 2.248 116 R HA 0.371 4.711 4.340 -0.000 0.000 0.328 116 R C -0.332 175.703 176.300 -0.441 0.000 1.067 116 R CA -0.505 55.385 56.100 -0.350 0.000 0.924 116 R CB 0.614 30.754 30.300 -0.267 0.000 1.013 116 R HN 0.697 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.190 121.223 -0.054 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.907 54.840 0.112 0.000 0.813 117 L CB 0.000 42.149 42.059 0.150 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502