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 1wlv_1_G DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL NLHGTAHGGF LYALADSAFA DATA SEQUENCE LASNTRGPAV ALSCRMDYFR PLGAGARVEA RAVEVNLSRR TATYRVEVVS DATA SEQUENCE EGKLVALFTG TVFRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.333 176.300 0.055 0.000 2.045 3 D CA 0.000 54.017 54.000 0.028 0.000 0.868 3 D CB 0.000 40.812 40.800 0.019 0.000 0.688 4 P HA -0.140 nan 4.420 nan 0.000 0.214 4 P C 1.485 178.883 177.300 0.163 0.000 1.169 4 P CA 0.816 63.974 63.100 0.098 0.000 0.908 4 P CB 0.019 31.774 31.700 0.091 0.000 0.791 5 F N -0.691 119.262 119.950 0.006 0.000 2.126 5 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 5 F C 2.278 178.082 175.800 0.006 0.000 1.096 5 F CA 1.472 59.479 58.000 0.011 0.000 1.255 5 F CB -0.915 38.090 39.000 0.009 0.000 0.997 5 F HN -0.179 nan 8.300 nan 0.000 0.479 6 M N -0.388 119.216 119.600 0.006 0.000 2.086 6 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 6 M C 2.273 178.522 176.300 -0.086 0.000 1.067 6 M CA 2.160 57.394 55.300 -0.110 0.000 1.116 6 M CB -0.703 31.863 32.600 -0.055 0.000 1.348 6 M HN 0.199 nan 8.290 nan 0.000 0.407 7 E N 0.577 120.764 120.200 -0.021 0.000 2.077 7 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 7 E C 1.937 178.537 176.600 0.001 0.000 0.989 7 E CA 1.363 57.761 56.400 -0.003 0.000 0.800 7 E CB -0.002 29.709 29.700 0.017 0.000 0.746 7 E HN 0.472 nan 8.360 nan 0.000 0.452 8 A N 0.755 123.579 122.820 0.006 0.000 1.972 8 A HA -0.109 4.210 4.320 -0.000 0.000 0.219 8 A C 2.067 179.651 177.584 -0.000 0.000 1.169 8 A CA 0.983 53.034 52.037 0.024 0.000 0.635 8 A CB -0.414 18.638 19.000 0.087 0.000 0.810 8 A HN 0.333 nan 8.150 nan 0.000 0.446 9 L N -1.309 119.847 121.223 -0.112 0.000 2.591 9 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 9 L C 1.594 178.518 176.870 0.090 0.000 1.133 9 L CA 0.475 55.281 54.840 -0.057 0.000 0.880 9 L CB -0.187 41.675 42.059 -0.329 0.000 1.033 9 L HN 0.570 nan 8.230 nan 0.000 0.450 10 G N 0.812 109.641 108.800 0.048 0.000 2.160 10 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 10 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 10 G C 0.141 175.068 174.900 0.044 0.000 1.008 10 G CA -0.133 45.009 45.100 0.070 0.000 0.724 10 G HN 0.233 nan 8.290 nan 0.000 0.514 11 L N -0.280 120.932 121.223 -0.018 0.000 2.375 11 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 11 L C 0.363 177.212 176.870 -0.035 0.000 1.107 11 L CA -0.520 54.290 54.840 -0.049 0.000 0.806 11 L CB 1.025 43.005 42.059 -0.132 0.000 1.146 11 L HN -0.105 nan 8.230 nan 0.000 0.447 12 K N 1.987 122.370 120.400 -0.028 0.000 2.378 12 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 12 K C -1.062 175.522 176.600 -0.026 0.000 0.931 12 K CA -0.748 55.527 56.287 -0.020 0.000 0.794 12 K CB 2.575 35.073 32.500 -0.003 0.000 1.181 12 K HN 0.208 nan 8.250 nan 0.000 0.425 13 V N 5.283 125.182 119.914 -0.026 0.000 2.405 13 V HA 0.119 4.238 4.120 -0.000 0.000 0.264 13 V C 1.623 177.716 176.094 -0.002 0.000 1.048 13 V CA -0.074 62.210 62.300 -0.025 0.000 0.966 13 V CB 0.283 32.083 31.823 -0.038 0.000 1.015 13 V HN 0.633 nan 8.190 nan 0.000 0.477 14 L N 3.812 125.046 121.223 0.019 0.000 2.307 14 L HA 0.263 4.603 4.340 -0.000 0.000 0.211 14 L C 0.880 177.823 176.870 0.121 0.000 1.099 14 L CA 0.709 55.579 54.840 0.051 0.000 0.816 14 L CB 0.014 42.099 42.059 0.045 0.000 0.952 14 L HN 0.682 nan 8.230 nan 0.000 0.455 15 H N -0.328 118.729 119.070 -0.022 0.000 3.123 15 H HA 0.394 4.950 4.556 -0.000 0.000 0.346 15 H C -2.035 173.280 175.328 -0.023 0.000 1.138 15 H CA -0.657 55.380 56.048 -0.018 0.000 1.273 15 H CB 2.623 32.378 29.762 -0.012 0.000 1.926 15 H HN -0.137 nan 8.280 nan 0.000 0.524 16 L N 4.175 125.109 121.223 -0.483 0.000 2.438 16 L HA 0.782 5.122 4.340 -0.000 0.000 0.270 16 L C -1.536 175.096 176.870 -0.397 0.000 0.972 16 L CA -0.022 54.635 54.840 -0.305 0.000 0.831 16 L CB 1.287 43.239 42.059 -0.178 0.000 1.273 16 L HN 0.788 nan 8.230 nan 0.000 0.405 17 A N 4.563 127.257 122.820 -0.211 0.000 2.588 17 A HA 0.901 5.221 4.320 -0.000 0.000 0.290 17 A C -2.967 174.603 177.584 -0.023 0.000 1.136 17 A CA -1.424 50.545 52.037 -0.113 0.000 0.681 17 A CB 1.202 20.185 19.000 -0.028 0.000 1.282 17 A HN 0.495 nan 8.150 nan 0.000 0.421 18 P HA 0.259 nan 4.420 nan 0.000 0.258 18 P C 0.948 178.285 177.300 0.063 0.000 1.187 18 P CA 2.453 65.567 63.100 0.024 0.000 0.767 18 P CB 0.270 31.983 31.700 0.021 0.000 0.770 19 G N 2.446 111.301 108.800 0.093 0.000 2.155 19 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.257 19 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.257 19 G C -0.098 174.933 174.900 0.219 0.000 0.983 19 G CA 0.526 45.745 45.100 0.198 0.000 0.676 19 G HN 0.668 nan 8.290 nan 0.000 0.528 20 E N -1.535 118.737 120.200 0.120 0.000 2.413 20 E HA 0.830 5.180 4.350 -0.000 0.000 0.277 20 E C -0.589 176.046 176.600 0.058 0.000 0.958 20 E CA -0.715 55.755 56.400 0.117 0.000 0.779 20 E CB 1.829 31.612 29.700 0.139 0.000 1.278 20 E HN 1.531 nan 8.360 nan 0.000 0.456 21 A N 1.161 124.014 122.820 0.055 0.000 2.594 21 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 21 A C -1.643 175.960 177.584 0.032 0.000 1.061 21 A CA -0.696 51.353 52.037 0.020 0.000 0.689 21 A CB 1.939 20.904 19.000 -0.058 0.000 1.280 21 A HN 0.399 nan 8.150 nan 0.000 0.406 22 V N 1.709 121.650 119.914 0.045 0.000 2.531 22 V HA 0.638 4.757 4.120 -0.000 0.000 0.301 22 V C -0.583 175.507 176.094 -0.006 0.000 1.034 22 V CA -0.515 61.800 62.300 0.025 0.000 0.865 22 V CB 1.569 33.425 31.823 0.056 0.000 0.995 22 V HN 0.805 nan 8.190 nan 0.000 0.424 23 V N 3.402 123.290 119.914 -0.043 0.000 2.735 23 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 23 V C 0.116 176.176 176.094 -0.057 0.000 1.061 23 V CA -0.405 61.859 62.300 -0.061 0.000 0.913 23 V CB 1.913 33.673 31.823 -0.106 0.000 1.005 23 V HN 1.040 nan 8.190 nan 0.000 0.428 24 A N 2.369 125.164 122.820 -0.041 0.000 2.479 24 A HA 1.074 5.394 4.320 -0.000 0.000 0.296 24 A C -0.104 177.475 177.584 -0.008 0.000 1.121 24 A CA -0.072 51.952 52.037 -0.021 0.000 0.743 24 A CB 2.195 21.196 19.000 0.002 0.000 1.323 24 A HN 1.503 nan 8.150 nan 0.000 0.415 25 G N -0.758 108.062 108.800 0.032 0.000 2.548 25 G HA2 0.547 4.507 3.960 -0.000 0.000 0.301 25 G HA3 0.547 4.507 3.960 -0.000 0.000 0.301 25 G C -1.744 173.246 174.900 0.151 0.000 1.349 25 G CA -0.246 44.910 45.100 0.095 0.000 0.792 25 G HN 0.853 nan 8.290 nan 0.000 0.481 26 E N -0.560 119.764 120.200 0.206 0.000 2.248 26 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 26 E C -0.984 175.727 176.600 0.186 0.000 0.877 26 E CA -0.698 55.801 56.400 0.165 0.000 0.759 26 E CB 2.520 32.278 29.700 0.096 0.000 1.182 26 E HN 0.270 nan 8.360 nan 0.000 0.418 27 V N 5.152 125.134 119.914 0.112 0.000 2.439 27 V HA 0.245 4.365 4.120 -0.000 0.000 0.271 27 V C 0.516 176.584 176.094 -0.043 0.000 1.040 27 V CA 0.075 62.357 62.300 -0.029 0.000 1.002 27 V CB 0.343 32.168 31.823 0.002 0.000 1.000 27 V HN 0.612 nan 8.190 nan 0.000 0.477 28 R N 3.377 123.810 120.500 -0.111 0.000 2.700 28 R HA 0.620 4.960 4.340 -0.000 0.000 0.253 28 R C 1.462 177.589 176.300 -0.288 0.000 1.091 28 R CA -0.242 55.698 56.100 -0.266 0.000 1.104 28 R CB 0.984 31.009 30.300 -0.459 0.000 1.202 28 R HN 0.643 nan 8.270 nan 0.000 0.532 29 A N 1.108 123.796 122.820 -0.219 0.000 1.940 29 A HA -0.200 4.119 4.320 -0.000 0.000 0.219 29 A C 1.087 178.568 177.584 -0.171 0.000 1.176 29 A CA 2.097 54.043 52.037 -0.153 0.000 0.631 29 A CB -0.551 18.382 19.000 -0.111 0.000 0.814 29 A HN 0.807 nan 8.150 nan 0.000 0.446 30 D N -1.844 118.388 120.400 -0.281 0.000 2.325 30 D HA 0.020 4.660 4.640 -0.000 0.000 0.234 30 D C 0.667 176.865 176.300 -0.169 0.000 1.122 30 D CA 0.366 54.238 54.000 -0.213 0.000 0.850 30 D CB -0.956 39.727 40.800 -0.196 0.000 0.921 30 D HN 0.728 nan 8.370 nan 0.000 0.513 31 H N -0.711 118.240 119.070 -0.198 0.000 2.755 31 H HA 0.316 4.872 4.556 -0.000 0.000 0.273 31 H C 0.412 175.658 175.328 -0.137 0.000 1.055 31 H CA -0.529 55.333 56.048 -0.310 0.000 1.191 31 H CB 1.011 30.268 29.762 -0.841 0.000 1.536 31 H HN -0.018 nan 8.280 nan 0.000 0.529 32 L N 1.732 122.975 121.223 0.034 0.000 2.439 32 L HA 0.156 4.496 4.340 -0.000 0.000 0.259 32 L C 0.441 177.390 176.870 0.132 0.000 1.129 32 L CA -0.814 54.066 54.840 0.067 0.000 0.803 32 L CB 0.608 42.679 42.059 0.020 0.000 1.161 32 L HN 0.353 nan 8.230 nan 0.000 0.462 33 N N 0.460 119.229 118.700 0.114 0.000 2.725 33 N HA 0.276 5.016 4.740 -0.000 0.000 0.312 33 N C 0.393 175.898 175.510 -0.008 0.000 1.295 33 N CA -0.833 52.272 53.050 0.092 0.000 0.914 33 N CB 0.054 38.489 38.487 -0.087 0.000 1.177 33 N HN 0.437 nan 8.380 nan 0.000 0.601 34 L N -3.273 117.880 121.223 -0.116 0.000 2.549 34 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 34 L C 1.066 177.799 176.870 -0.228 0.000 1.158 34 L CA 1.418 56.146 54.840 -0.187 0.000 0.842 34 L CB -1.236 40.667 42.059 -0.260 0.000 0.952 34 L HN 0.504 nan 8.230 nan 0.000 0.452 35 H N 0.565 119.617 119.070 -0.030 0.000 2.575 35 H HA 0.385 4.941 4.556 -0.000 0.000 0.267 35 H C 1.705 177.022 175.328 -0.018 0.000 0.966 35 H CA 0.401 56.431 56.048 -0.030 0.000 1.165 35 H CB 0.541 30.273 29.762 -0.050 0.000 1.433 35 H HN 0.480 nan 8.280 nan 0.000 0.544 36 G N 1.771 110.619 108.800 0.079 0.000 2.136 36 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.242 36 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.242 36 G C 0.594 175.524 174.900 0.051 0.000 0.989 36 G CA 0.670 45.800 45.100 0.050 0.000 0.682 36 G HN 0.609 nan 8.290 nan 0.000 0.522 37 T N -2.569 112.025 114.554 0.066 0.000 2.926 37 T HA 0.849 5.199 4.350 -0.000 0.000 0.289 37 T C 0.512 175.250 174.700 0.064 0.000 1.054 37 T CA 0.274 62.406 62.100 0.054 0.000 1.015 37 T CB 1.901 70.795 68.868 0.043 0.000 1.167 37 T HN 1.802 nan 8.240 nan 0.000 0.526 38 A N 1.900 124.767 122.820 0.078 0.000 2.548 38 A HA 0.177 4.496 4.320 -0.000 0.000 0.247 38 A C 0.584 178.268 177.584 0.166 0.000 1.067 38 A CA -0.094 52.018 52.037 0.125 0.000 0.757 38 A CB -0.794 18.314 19.000 0.180 0.000 0.996 38 A HN 0.914 nan 8.150 nan 0.000 0.504 39 H N 2.466 121.609 119.070 0.121 0.000 2.964 39 H HA 0.055 4.611 4.556 -0.000 0.000 0.328 39 H C 1.638 177.067 175.328 0.168 0.000 1.030 39 H CA 1.185 57.308 56.048 0.125 0.000 1.445 39 H CB 0.943 30.789 29.762 0.141 0.000 1.449 39 H HN 0.727 nan 8.280 nan 0.000 0.581 40 G N 3.403 112.198 108.800 -0.009 0.000 2.485 40 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.221 40 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.221 40 G C 1.623 176.801 174.900 0.463 0.000 1.115 40 G CA 0.609 45.756 45.100 0.078 0.000 0.751 40 G HN 0.702 nan 8.290 nan 0.000 0.567 41 G N -0.092 109.115 108.800 0.678 0.000 2.464 41 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 41 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 41 G C 1.477 176.615 174.900 0.397 0.000 1.138 41 G CA 0.676 46.066 45.100 0.483 0.000 0.793 41 G HN 0.376 nan 8.290 nan 0.000 0.539 42 F N 1.183 121.281 119.950 0.246 0.000 2.128 42 F HA 0.171 4.697 4.527 -0.000 0.000 0.295 42 F C 2.368 178.221 175.800 0.089 0.000 1.100 42 F CA 0.880 58.919 58.000 0.066 0.000 1.260 42 F CB -0.187 38.806 39.000 -0.011 0.000 1.009 42 F HN 0.005 nan 8.300 nan 0.000 0.476 43 L N -0.831 120.508 121.223 0.193 0.000 2.083 43 L HA -0.247 4.092 4.340 -0.000 0.000 0.209 43 L C 2.399 179.289 176.870 0.033 0.000 1.083 43 L CA 1.726 56.614 54.840 0.080 0.000 0.752 43 L CB -1.064 41.172 42.059 0.295 0.000 0.899 43 L HN 0.275 nan 8.230 nan 0.000 0.433 44 Y N 0.801 121.155 120.300 0.090 0.000 2.200 44 Y HA -0.228 4.321 4.550 -0.000 0.000 0.290 44 Y C 2.528 178.414 175.900 -0.023 0.000 1.137 44 Y CA 1.230 59.380 58.100 0.082 0.000 1.163 44 Y CB -0.231 38.354 38.460 0.209 0.000 0.988 44 Y HN 0.088 nan 8.280 nan 0.000 0.518 45 A N 0.252 123.168 122.820 0.159 0.000 1.940 45 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 45 A C 2.177 179.617 177.584 -0.240 0.000 1.176 45 A CA 1.866 53.932 52.037 0.049 0.000 0.631 45 A CB -1.231 17.791 19.000 0.035 0.000 0.814 45 A HN 0.591 nan 8.150 nan 0.000 0.446 46 L N -0.362 120.617 121.223 -0.406 0.000 2.005 46 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 46 L C 2.650 179.286 176.870 -0.390 0.000 1.072 46 L CA 2.364 56.951 54.840 -0.423 0.000 0.744 46 L CB -0.866 40.908 42.059 -0.475 0.000 0.895 46 L HN 0.307 nan 8.230 nan 0.000 0.433 47 A N -0.754 121.779 122.820 -0.479 0.000 1.902 47 A HA -0.282 4.037 4.320 -0.000 0.000 0.217 47 A C 2.096 179.093 177.584 -0.979 0.000 1.181 47 A CA 1.909 53.513 52.037 -0.721 0.000 0.623 47 A CB -1.143 17.348 19.000 -0.847 0.000 0.818 47 A HN 0.614 nan 8.150 nan 0.000 0.443 48 D N -0.653 119.186 120.400 -0.934 0.000 2.144 48 D HA -0.099 4.540 4.640 -0.000 0.000 0.199 48 D C 2.084 178.266 176.300 -0.196 0.000 0.984 48 D CA 1.611 55.280 54.000 -0.551 0.000 0.834 48 D CB 0.015 40.615 40.800 -0.332 0.000 0.955 48 D HN 0.350 nan 8.370 nan 0.000 0.465 49 S N -0.496 115.074 115.700 -0.217 0.000 2.355 49 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 49 S C 2.080 176.576 174.600 -0.174 0.000 1.031 49 S CA 0.990 59.101 58.200 -0.147 0.000 0.993 49 S CB -0.434 62.680 63.200 -0.143 0.000 0.859 49 S HN 0.464 nan 8.310 nan 0.000 0.453 50 A N 1.264 123.959 122.820 -0.209 0.000 1.902 50 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 50 A C 1.909 179.392 177.584 -0.169 0.000 1.181 50 A CA 1.568 53.502 52.037 -0.171 0.000 0.623 50 A CB -0.913 17.987 19.000 -0.166 0.000 0.818 50 A HN 0.518 nan 8.150 nan 0.000 0.443 51 F N 1.357 121.085 119.950 -0.370 0.000 2.095 51 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 51 F C 2.410 178.004 175.800 -0.342 0.000 1.104 51 F CA 1.282 59.071 58.000 -0.352 0.000 1.232 51 F CB -0.748 38.067 39.000 -0.308 0.000 0.987 51 F HN 0.239 nan 8.300 nan 0.000 0.475 52 A N 0.958 123.462 122.820 -0.526 0.000 1.902 52 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 52 A C 2.372 179.711 177.584 -0.408 0.000 1.181 52 A CA 1.878 53.581 52.037 -0.557 0.000 0.623 52 A CB -1.233 17.607 19.000 -0.268 0.000 0.818 52 A HN 0.527 nan 8.150 nan 0.000 0.443 53 L N -0.865 120.186 121.223 -0.286 0.000 2.027 53 L HA -0.169 4.170 4.340 -0.000 0.000 0.206 53 L C 3.127 179.853 176.870 -0.239 0.000 1.074 53 L CA 1.055 55.767 54.840 -0.213 0.000 0.745 53 L CB -0.608 41.360 42.059 -0.151 0.000 0.898 53 L HN 0.432 nan 8.230 nan 0.000 0.433 54 A N 0.358 123.001 122.820 -0.296 0.000 1.877 54 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 54 A C 2.539 179.892 177.584 -0.385 0.000 1.186 54 A CA 2.200 54.065 52.037 -0.286 0.000 0.620 54 A CB -0.792 18.033 19.000 -0.291 0.000 0.822 54 A HN 0.529 nan 8.150 nan 0.000 0.443 55 S N 0.138 115.411 115.700 -0.712 0.000 2.383 55 S HA -0.134 4.335 4.470 -0.000 0.000 0.227 55 S C 1.539 176.010 174.600 -0.215 0.000 1.026 55 S CA 1.211 59.105 58.200 -0.511 0.000 0.981 55 S CB -0.615 62.176 63.200 -0.681 0.000 0.818 55 S HN 0.571 nan 8.310 nan 0.000 0.472 56 N N 1.856 120.415 118.700 -0.236 0.000 2.550 56 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 56 N C 1.629 177.086 175.510 -0.089 0.000 1.110 56 N CA 1.424 54.390 53.050 -0.139 0.000 0.912 56 N CB -0.416 37.987 38.487 -0.140 0.000 0.968 56 N HN 0.842 nan 8.380 nan 0.000 0.448 57 T N -1.793 112.711 114.554 -0.083 0.000 3.035 57 T HA 0.072 4.422 4.350 -0.000 0.000 0.268 57 T C 1.506 176.195 174.700 -0.019 0.000 1.109 57 T CA 0.478 62.550 62.100 -0.047 0.000 1.119 57 T CB 0.153 68.999 68.868 -0.036 0.000 0.900 57 T HN -0.046 nan 8.240 nan 0.000 0.503 58 R N 1.462 121.958 120.500 -0.007 0.000 2.334 58 R HA 0.487 4.827 4.340 -0.000 0.000 0.216 58 R C 1.333 177.628 176.300 -0.008 0.000 0.905 58 R CA 0.517 56.623 56.100 0.010 0.000 1.064 58 R CB -0.205 30.123 30.300 0.047 0.000 1.046 58 R HN 0.644 nan 8.270 nan 0.000 0.508 59 G N 1.624 110.411 108.800 -0.021 0.000 2.423 59 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.684 59 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.684 59 G C -2.903 171.982 174.900 -0.026 0.000 1.309 59 G CA -1.207 43.880 45.100 -0.022 0.000 0.950 59 G HN -0.100 nan 8.290 nan 0.000 0.587 60 P HA 0.439 nan 4.420 nan 0.000 0.264 60 P C -0.089 177.213 177.300 0.003 0.000 1.183 60 P CA 1.130 64.225 63.100 -0.008 0.000 0.763 60 P CB 1.180 32.885 31.700 0.009 0.000 0.807 61 A N 2.882 125.701 122.820 -0.001 0.000 2.589 61 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 61 A C -1.468 176.135 177.584 0.031 0.000 1.062 61 A CA -0.683 51.370 52.037 0.027 0.000 0.686 61 A CB 1.930 20.921 19.000 -0.014 0.000 1.282 61 A HN 0.417 nan 8.150 nan 0.000 0.404 62 V N 1.417 121.397 119.914 0.110 0.000 2.604 62 V HA 0.781 4.900 4.120 -0.000 0.000 0.305 62 V C 0.495 176.682 176.094 0.155 0.000 1.043 62 V CA 0.010 62.372 62.300 0.102 0.000 0.888 62 V CB 1.487 33.374 31.823 0.107 0.000 0.995 62 V HN 2.035 nan 8.190 nan 0.000 0.429 63 A N 5.941 128.858 122.820 0.163 0.000 2.462 63 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 63 A C 0.468 178.193 177.584 0.234 0.000 1.076 63 A CA 0.065 52.282 52.037 0.300 0.000 0.773 63 A CB 0.375 19.631 19.000 0.426 0.000 1.010 63 A HN 0.998 nan 8.150 nan 0.000 0.493 64 L N 1.193 122.562 121.223 0.242 0.000 2.546 64 L HA 0.256 4.596 4.340 -0.000 0.000 0.182 64 L C 1.065 178.004 176.870 0.115 0.000 1.167 64 L CA 0.632 55.566 54.840 0.158 0.000 0.845 64 L CB -0.020 42.135 42.059 0.160 0.000 1.134 64 L HN 0.660 nan 8.230 nan 0.000 0.500 65 S N -1.115 114.641 115.700 0.093 0.000 2.547 65 S HA 0.587 5.057 4.470 -0.000 0.000 0.281 65 S C -1.136 173.415 174.600 -0.081 0.000 1.118 65 S CA -0.660 57.551 58.200 0.017 0.000 0.947 65 S CB 1.343 64.542 63.200 -0.001 0.000 1.053 65 S HN 0.224 nan 8.310 nan 0.000 0.482 66 C N 3.321 122.542 119.300 -0.131 0.000 2.802 66 C HA 0.784 5.244 4.460 -0.000 0.000 0.307 66 C C -0.303 174.494 174.990 -0.322 0.000 1.222 66 C CA -0.905 57.879 59.018 -0.390 0.000 1.580 66 C CB 1.694 29.227 27.740 -0.345 0.000 2.119 66 C HN 0.986 nan 8.230 nan 0.000 0.479 67 R N 1.655 121.839 120.500 -0.527 0.000 2.686 67 R HA 0.795 5.135 4.340 -0.000 0.000 0.283 67 R C -1.579 174.507 176.300 -0.357 0.000 0.978 67 R CA -0.539 55.374 56.100 -0.312 0.000 0.897 67 R CB 1.648 31.807 30.300 -0.235 0.000 1.192 67 R HN 0.805 nan 8.270 nan 0.000 0.457 68 M N 3.418 122.906 119.600 -0.186 0.000 2.204 68 M HA 0.377 4.857 4.480 -0.000 0.000 0.293 68 M C -1.949 174.103 176.300 -0.413 0.000 0.994 68 M CA -0.265 54.881 55.300 -0.257 0.000 0.925 68 M CB 1.895 34.427 32.600 -0.112 0.000 1.577 68 M HN 0.468 nan 8.290 nan 0.000 0.439 69 D N 4.437 124.540 120.400 -0.496 0.000 2.256 69 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 69 D C -1.458 174.301 176.300 -0.902 0.000 1.062 69 D CA 0.143 53.852 54.000 -0.485 0.000 0.832 69 D CB 1.084 41.732 40.800 -0.253 0.000 1.135 69 D HN 0.525 nan 8.370 nan 0.000 0.484 70 Y N 1.517 121.587 120.300 -0.383 0.000 2.320 70 Y HA 0.198 4.747 4.550 -0.000 0.000 0.334 70 Y C 0.696 176.472 175.900 -0.207 0.000 1.055 70 Y CA -0.657 57.241 58.100 -0.337 0.000 1.143 70 Y CB 0.731 39.130 38.460 -0.102 0.000 1.193 70 Y HN 0.301 nan 8.280 nan 0.000 0.477 71 F N 0.086 120.136 119.950 0.166 0.000 2.619 71 F HA 0.366 4.893 4.527 -0.000 0.000 0.281 71 F C 0.403 176.255 175.800 0.087 0.000 1.065 71 F CA -0.547 57.512 58.000 0.099 0.000 1.304 71 F CB 0.220 39.257 39.000 0.062 0.000 1.059 71 F HN 0.162 nan 8.300 nan 0.000 0.648 72 R N 1.106 121.770 120.500 0.272 0.000 2.575 72 R HA 0.422 4.761 4.340 -0.000 0.000 0.293 72 R C -2.730 173.650 176.300 0.134 0.000 0.983 72 R CA -1.776 54.429 56.100 0.175 0.000 0.887 72 R CB 1.814 32.210 30.300 0.160 0.000 1.184 72 R HN -0.161 nan 8.270 nan 0.000 0.445 73 P HA 0.267 nan 4.420 nan 0.000 0.278 73 P C -0.912 176.432 177.300 0.074 0.000 1.238 73 P CA -0.316 62.825 63.100 0.067 0.000 0.794 73 P CB 1.241 32.960 31.700 0.030 0.000 0.955 74 L N 1.078 122.349 121.223 0.080 0.000 2.354 74 L HA 0.698 5.037 4.340 -0.000 0.000 0.269 74 L C 0.870 177.777 176.870 0.061 0.000 1.005 74 L CA -0.748 54.139 54.840 0.079 0.000 0.819 74 L CB 2.280 44.403 42.059 0.107 0.000 1.311 74 L HN 0.495 nan 8.230 nan 0.000 0.423 75 G N 0.292 109.121 108.800 0.047 0.000 2.601 75 G HA2 0.668 4.628 3.960 -0.000 0.000 0.317 75 G HA3 0.668 4.628 3.960 -0.000 0.000 0.317 75 G C -0.650 174.262 174.900 0.021 0.000 1.246 75 G CA -0.559 44.559 45.100 0.031 0.000 1.012 75 G HN 0.743 nan 8.290 nan 0.000 0.494 76 A N -1.412 121.409 122.820 0.003 0.000 2.531 76 A HA 0.512 4.832 4.320 -0.000 0.000 0.236 76 A C 1.556 179.138 177.584 -0.003 0.000 1.062 76 A CA 1.397 53.425 52.037 -0.016 0.000 0.760 76 A CB -0.299 18.682 19.000 -0.032 0.000 0.995 76 A HN 2.576 nan 8.150 nan 0.000 0.501 77 G N 0.458 109.256 108.800 -0.003 0.000 2.213 77 G HA2 0.153 4.113 3.960 -0.000 0.000 0.236 77 G HA3 0.153 4.113 3.960 -0.000 0.000 0.236 77 G C 0.626 175.543 174.900 0.028 0.000 0.991 77 G CA 0.389 45.494 45.100 0.009 0.000 0.629 77 G HN 2.239 nan 8.290 nan 0.000 0.517 78 A N 0.791 123.635 122.820 0.040 0.000 2.477 78 A HA 0.649 4.968 4.320 -0.000 0.000 0.246 78 A C 0.744 178.373 177.584 0.075 0.000 1.078 78 A CA 0.215 52.286 52.037 0.057 0.000 0.770 78 A CB 0.186 19.227 19.000 0.069 0.000 1.011 78 A HN 0.501 nan 8.150 nan 0.000 0.494 79 R N 1.128 121.668 120.500 0.067 0.000 2.297 79 R HA 0.510 4.850 4.340 -0.000 0.000 0.308 79 R C -0.824 175.521 176.300 0.076 0.000 1.029 79 R CA -0.366 55.776 56.100 0.070 0.000 0.929 79 R CB 1.581 31.910 30.300 0.050 0.000 1.046 79 R HN 0.492 nan 8.270 nan 0.000 0.461 80 V N 2.356 122.322 119.914 0.087 0.000 2.876 80 V HA 0.450 4.570 4.120 -0.000 0.000 0.312 80 V C -1.071 175.042 176.094 0.032 0.000 1.085 80 V CA -0.483 61.859 62.300 0.071 0.000 0.945 80 V CB 2.035 33.923 31.823 0.108 0.000 1.017 80 V HN 0.819 nan 8.190 nan 0.000 0.428 81 E N 4.434 124.641 120.200 0.011 0.000 2.340 81 E HA 0.788 5.138 4.350 -0.000 0.000 0.273 81 E C -1.590 174.991 176.600 -0.032 0.000 0.891 81 E CA -0.642 55.750 56.400 -0.013 0.000 0.757 81 E CB 2.348 32.048 29.700 -0.000 0.000 1.231 81 E HN 1.045 nan 8.360 nan 0.000 0.439 82 A N 3.767 126.552 122.820 -0.059 0.000 2.374 82 A HA 0.668 4.988 4.320 -0.000 0.000 0.305 82 A C -0.858 176.692 177.584 -0.057 0.000 1.053 82 A CA -0.720 51.271 52.037 -0.077 0.000 0.726 82 A CB 1.179 20.087 19.000 -0.153 0.000 1.229 82 A HN 0.563 nan 8.150 nan 0.000 0.431 83 R N 2.083 122.565 120.500 -0.029 0.000 2.393 83 R HA 0.674 5.014 4.340 -0.000 0.000 0.315 83 R C -0.536 175.776 176.300 0.021 0.000 0.952 83 R CA -0.220 55.880 56.100 0.000 0.000 0.842 83 R CB 1.448 31.758 30.300 0.016 0.000 1.163 83 R HN 0.944 nan 8.270 nan 0.000 0.450 84 A N 4.235 127.076 122.820 0.036 0.000 2.290 84 A HA 0.543 4.863 4.320 -0.000 0.000 0.310 84 A C -0.547 177.144 177.584 0.180 0.000 1.202 84 A CA -0.591 51.509 52.037 0.104 0.000 0.837 84 A CB 1.018 20.050 19.000 0.055 0.000 1.139 84 A HN 0.631 nan 8.150 nan 0.000 0.509 85 V N 0.495 120.553 119.914 0.239 0.000 2.656 85 V HA 0.606 4.725 4.120 -0.000 0.000 0.307 85 V C -0.349 175.881 176.094 0.227 0.000 1.051 85 V CA -0.816 61.609 62.300 0.208 0.000 0.893 85 V CB 1.547 33.435 31.823 0.109 0.000 0.999 85 V HN 0.921 nan 8.190 nan 0.000 0.426 86 E N 2.015 122.283 120.200 0.113 0.000 2.257 86 E HA 0.376 4.725 4.350 -0.000 0.000 0.278 86 E C 0.717 177.205 176.600 -0.186 0.000 1.049 86 E CA 0.088 56.325 56.400 -0.273 0.000 0.876 86 E CB 1.722 31.300 29.700 -0.204 0.000 1.035 86 E HN 0.922 nan 8.360 nan 0.000 0.419 87 V N 1.234 121.009 119.914 -0.231 0.000 3.621 87 V HA 0.321 4.441 4.120 -0.000 0.000 0.263 87 V C 0.217 176.236 176.094 -0.125 0.000 1.272 87 V CA 0.025 62.254 62.300 -0.119 0.000 1.080 87 V CB 0.077 31.859 31.823 -0.068 0.000 0.816 87 V HN 0.530 nan 8.190 nan 0.000 0.451 88 N N -0.178 118.409 118.700 -0.189 0.000 2.371 88 N HA 0.597 5.337 4.740 -0.000 0.000 0.280 88 N C -1.869 173.541 175.510 -0.167 0.000 1.084 88 N CA -0.397 52.571 53.050 -0.136 0.000 0.892 88 N CB 2.328 40.761 38.487 -0.090 0.000 1.653 88 N HN 0.268 nan 8.380 nan 0.000 0.480 89 L N 2.645 123.803 121.223 -0.109 0.000 2.439 89 L HA 0.777 5.117 4.340 -0.000 0.000 0.270 89 L C -0.929 175.906 176.870 -0.058 0.000 0.972 89 L CA -0.149 54.639 54.840 -0.087 0.000 0.836 89 L CB 1.414 43.429 42.059 -0.074 0.000 1.255 89 L HN 0.743 nan 8.230 nan 0.000 0.404 90 S N 3.541 119.208 115.700 -0.055 0.000 2.745 90 S HA 0.585 5.055 4.470 -0.000 0.000 0.306 90 S C 0.877 175.437 174.600 -0.067 0.000 1.137 90 S CA -0.634 57.535 58.200 -0.053 0.000 0.900 90 S CB 1.621 64.792 63.200 -0.049 0.000 1.176 90 S HN 0.708 nan 8.310 nan 0.000 0.520 91 R N -0.143 120.315 120.500 -0.069 0.000 2.096 91 R HA 0.095 4.435 4.340 -0.000 0.000 0.235 91 R C 1.491 177.701 176.300 -0.150 0.000 1.127 91 R CA 1.152 57.201 56.100 -0.084 0.000 0.968 91 R CB -0.025 30.237 30.300 -0.063 0.000 0.861 91 R HN 0.511 nan 8.270 nan 0.000 0.440 92 R N -0.616 119.765 120.500 -0.198 0.000 2.404 92 R HA 0.116 4.456 4.340 -0.000 0.000 0.237 92 R C 0.274 176.311 176.300 -0.439 0.000 0.907 92 R CA 0.600 56.451 56.100 -0.415 0.000 1.063 92 R CB 1.269 31.329 30.300 -0.400 0.000 1.134 92 R HN 0.279 nan 8.270 nan 0.000 0.529 93 T N -2.542 111.896 114.554 -0.193 0.000 2.841 93 T HA 0.832 5.182 4.350 -0.000 0.000 0.296 93 T C -1.276 173.411 174.700 -0.021 0.000 1.166 93 T CA -0.765 61.286 62.100 -0.081 0.000 1.007 93 T CB 2.729 71.591 68.868 -0.011 0.000 1.253 93 T HN 0.054 nan 8.240 nan 0.000 0.511 94 A N 0.881 123.734 122.820 0.056 0.000 2.566 94 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 94 A C -0.589 177.058 177.584 0.105 0.000 1.059 94 A CA -0.828 51.231 52.037 0.037 0.000 0.691 94 A CB 1.607 20.691 19.000 0.140 0.000 1.282 94 A HN 0.975 nan 8.150 nan 0.000 0.401 95 T N 1.621 116.107 114.554 -0.113 0.000 2.861 95 T HA 0.696 5.045 4.350 -0.000 0.000 0.287 95 T C -1.492 173.073 174.700 -0.225 0.000 1.003 95 T CA -0.039 62.062 62.100 0.000 0.000 0.977 95 T CB 0.728 69.584 68.868 -0.019 0.000 0.996 95 T HN 0.420 nan 8.240 nan 0.000 0.448 96 Y N 0.923 121.327 120.300 0.173 0.000 2.499 96 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 96 Y C 0.281 176.257 175.900 0.127 0.000 0.987 96 Y CA -1.343 56.867 58.100 0.183 0.000 1.044 96 Y CB 1.670 40.336 38.460 0.343 0.000 1.245 96 Y HN 0.478 nan 8.280 nan 0.000 0.461 97 R N 1.617 122.259 120.500 0.237 0.000 2.393 97 R HA 0.800 5.140 4.340 -0.000 0.000 0.310 97 R C -2.109 174.311 176.300 0.200 0.000 0.968 97 R CA -0.541 55.662 56.100 0.172 0.000 0.867 97 R CB 0.966 31.323 30.300 0.096 0.000 1.124 97 R HN 0.568 nan 8.270 nan 0.000 0.450 98 V N 4.493 124.534 119.914 0.210 0.000 2.407 98 V HA 0.271 4.390 4.120 -0.000 0.000 0.291 98 V C -0.608 175.522 176.094 0.061 0.000 1.018 98 V CA -0.770 61.587 62.300 0.095 0.000 0.842 98 V CB 1.563 33.335 31.823 -0.086 0.000 0.996 98 V HN 0.849 nan 8.190 nan 0.000 0.426 99 E N 3.468 123.691 120.200 0.038 0.000 2.174 99 E HA 0.505 4.855 4.350 -0.000 0.000 0.282 99 E C -1.049 175.555 176.600 0.007 0.000 0.992 99 E CA -0.567 55.858 56.400 0.042 0.000 0.803 99 E CB 2.382 32.117 29.700 0.057 0.000 1.090 99 E HN 0.443 nan 8.360 nan 0.000 0.396 100 V N 4.338 124.253 119.914 0.002 0.000 2.370 100 V HA 0.282 4.401 4.120 -0.000 0.000 0.279 100 V C 0.127 176.242 176.094 0.035 0.000 1.029 100 V CA -0.611 61.682 62.300 -0.012 0.000 0.870 100 V CB 1.004 32.803 31.823 -0.039 0.000 0.984 100 V HN 0.493 nan 8.190 nan 0.000 0.451 101 V N 2.021 121.955 119.914 0.034 0.000 3.001 101 V HA 0.959 5.078 4.120 -0.000 0.000 0.314 101 V C -0.447 175.678 176.094 0.051 0.000 1.099 101 V CA -0.581 61.751 62.300 0.052 0.000 0.989 101 V CB 2.255 34.105 31.823 0.045 0.000 1.040 101 V HN 0.750 nan 8.190 nan 0.000 0.434 102 S N 1.314 117.049 115.700 0.059 0.000 2.668 102 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 102 S C -0.307 174.323 174.600 0.050 0.000 1.170 102 S CA -0.021 58.213 58.200 0.057 0.000 0.994 102 S CB 0.815 64.058 63.200 0.070 0.000 1.051 102 S HN 1.176 nan 8.310 nan 0.000 0.484 103 E N 2.766 122.990 120.200 0.040 0.000 2.389 103 E HA -0.227 4.123 4.350 -0.000 0.000 0.243 103 E C 0.847 177.465 176.600 0.031 0.000 1.154 103 E CA 0.721 57.141 56.400 0.033 0.000 0.723 103 E CB -1.733 27.988 29.700 0.034 0.000 1.261 103 E HN 1.524 nan 8.360 nan 0.000 0.390 104 G N -0.095 108.723 108.800 0.030 0.000 2.189 104 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.267 104 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.267 104 G C 0.177 175.097 174.900 0.034 0.000 0.975 104 G CA 1.095 46.211 45.100 0.027 0.000 0.644 104 G HN 0.297 nan 8.290 nan 0.000 0.537 105 K N -0.504 119.923 120.400 0.045 0.000 2.164 105 K HA 0.626 4.946 4.320 -0.000 0.000 0.258 105 K C -0.405 176.246 176.600 0.085 0.000 0.951 105 K CA -1.182 55.140 56.287 0.057 0.000 0.844 105 K CB 2.118 34.653 32.500 0.058 0.000 1.099 105 K HN 0.060 nan 8.250 nan 0.000 0.435 106 L N 4.065 125.352 121.223 0.107 0.000 2.407 106 L HA 0.030 4.370 4.340 -0.000 0.000 0.282 106 L C 0.542 177.576 176.870 0.272 0.000 1.110 106 L CA 0.481 55.428 54.840 0.178 0.000 0.863 106 L CB 0.675 42.854 42.059 0.201 0.000 1.207 106 L HN 0.578 nan 8.230 nan 0.000 0.454 107 V N 4.741 124.772 119.914 0.194 0.000 2.535 107 V HA 0.307 4.427 4.120 -0.000 0.000 0.246 107 V C 0.936 177.082 176.094 0.087 0.000 1.045 107 V CA 1.121 63.526 62.300 0.175 0.000 1.058 107 V CB -0.581 31.314 31.823 0.119 0.000 0.689 107 V HN 0.904 nan 8.190 nan 0.000 0.461 108 A N -0.565 122.233 122.820 -0.036 0.000 2.608 108 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 108 A C -2.008 175.414 177.584 -0.269 0.000 1.066 108 A CA -0.407 51.379 52.037 -0.418 0.000 0.676 108 A CB 1.690 20.489 19.000 -0.335 0.000 1.277 108 A HN 0.090 nan 8.150 nan 0.000 0.413 109 L N 1.109 122.080 121.223 -0.420 0.000 2.356 109 L HA 0.876 5.216 4.340 -0.000 0.000 0.277 109 L C -1.434 175.385 176.870 -0.084 0.000 0.996 109 L CA -0.500 54.288 54.840 -0.087 0.000 0.822 109 L CB 1.321 43.445 42.059 0.109 0.000 1.256 109 L HN 0.752 nan 8.230 nan 0.000 0.413 110 F N 3.499 123.343 119.950 -0.176 0.000 2.532 110 F HA 0.805 5.332 4.527 -0.000 0.000 0.321 110 F C -0.712 174.990 175.800 -0.163 0.000 1.089 110 F CA -0.151 57.726 58.000 -0.205 0.000 0.926 110 F CB 2.150 40.992 39.000 -0.264 0.000 1.168 110 F HN 0.498 nan 8.300 nan 0.000 0.459 111 T N 3.849 118.028 114.554 -0.625 0.000 2.881 111 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 111 T C -0.545 173.629 174.700 -0.876 0.000 1.000 111 T CA -0.757 61.081 62.100 -0.437 0.000 0.978 111 T CB 1.450 70.163 68.868 -0.259 0.000 0.997 111 T HN 0.960 nan 8.240 nan 0.000 0.443 112 G N 1.230 109.696 108.800 -0.557 0.000 2.682 112 G HA2 0.629 4.589 3.960 -0.000 0.000 0.300 112 G HA3 0.629 4.589 3.960 -0.000 0.000 0.300 112 G C -1.113 173.723 174.900 -0.107 0.000 1.391 112 G CA -0.555 44.095 45.100 -0.749 0.000 0.990 112 G HN 0.628 nan 8.290 nan 0.000 0.501 113 T N 0.552 115.153 114.554 0.078 0.000 2.841 113 T HA 0.675 5.024 4.350 -0.000 0.000 0.283 113 T C 0.138 175.087 174.700 0.414 0.000 1.000 113 T CA -0.463 61.802 62.100 0.276 0.000 0.977 113 T CB 1.625 70.570 68.868 0.129 0.000 0.979 113 T HN 1.127 nan 8.240 nan 0.000 0.446 114 V N 0.585 120.744 119.914 0.409 0.000 3.046 114 V HA 0.853 4.973 4.120 -0.000 0.000 0.316 114 V C -1.058 175.185 176.094 0.249 0.000 1.104 114 V CA -1.293 61.201 62.300 0.322 0.000 1.006 114 V CB 1.800 33.753 31.823 0.217 0.000 1.058 114 V HN 0.763 nan 8.190 nan 0.000 0.440 115 F N 2.391 122.402 119.950 0.100 0.000 2.411 115 F HA 0.668 5.195 4.527 -0.000 0.000 0.352 115 F C 0.531 176.361 175.800 0.051 0.000 1.123 115 F CA -0.765 57.276 58.000 0.068 0.000 1.044 115 F CB 1.249 40.281 39.000 0.052 0.000 1.135 115 F HN 0.559 nan 8.300 nan 0.000 0.461 116 R N 7.226 127.460 120.500 -0.442 0.000 2.267 116 R HA 0.389 4.729 4.340 -0.000 0.000 0.319 116 R C -0.425 175.719 176.300 -0.260 0.000 1.067 116 R CA -0.451 55.499 56.100 -0.251 0.000 0.936 116 R CB 0.696 30.866 30.300 -0.215 0.000 1.006 116 R HN 0.692 nan 8.270 nan 0.000 0.452 117 L N 0.000 121.244 121.223 0.036 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.928 54.840 0.147 0.000 0.813 117 L CB 0.000 42.154 42.059 0.158 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502