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 2cwq_1_A DATA FIRST_RESID -9 DATA SEQUENCE SGLVPRGSHX XDRTHERVLQ AXAENLGEGL PRAIPLLAEK APGLLLEHGR DATA SEQUENCE SWTYAXPEKG ALDEKTRTLI LLGIALATGS EACVKAXAHR AKRLGLSKEA DATA SEQUENCE LLETLKIARQ AQANAVLGHA APLLEVL 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.628 174.600 0.046 0.000 1.055 -9 S CA 0.000 58.219 58.200 0.031 0.000 1.107 -9 S CB 0.000 63.219 63.200 0.032 0.000 0.593 -8 G N 1.725 110.558 108.800 0.055 0.000 2.667 -8 G HA2 0.470 4.430 3.960 -0.000 0.000 0.250 -8 G HA3 0.470 4.430 3.960 -0.000 0.000 0.250 -8 G C 0.738 175.650 174.900 0.019 0.000 1.212 -8 G CA -0.164 44.987 45.100 0.085 0.000 0.874 -8 G HN 0.286 nan 8.290 nan 0.000 0.561 -7 L N 0.284 121.485 121.223 -0.037 0.000 2.083 -7 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 -7 L C 1.208 177.933 176.870 -0.242 0.000 1.083 -7 L CA 1.562 56.242 54.840 -0.266 0.000 0.752 -7 L CB -0.221 41.339 42.059 -0.831 0.000 0.899 -7 L HN 0.436 nan 8.230 nan 0.000 0.433 -6 V N -4.644 115.162 119.914 -0.180 0.000 2.914 -6 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 -6 V C -2.524 173.561 176.094 -0.014 0.000 1.084 -6 V CA -2.223 60.020 62.300 -0.094 0.000 0.963 -6 V CB 0.758 32.531 31.823 -0.085 0.000 1.025 -6 V HN -0.087 nan 8.190 nan 0.000 0.432 -5 P HA 0.260 nan 4.420 nan 0.000 0.270 -5 P C -0.381 176.941 177.300 0.037 0.000 1.223 -5 P CA -0.320 62.788 63.100 0.013 0.000 0.785 -5 P CB 0.283 31.983 31.700 -0.001 0.000 0.923 -4 R N 1.214 121.733 120.500 0.032 0.000 2.494 -4 R HA 0.161 4.501 4.340 -0.000 0.000 0.291 -4 R C 1.406 177.717 176.300 0.019 0.000 0.953 -4 R CA 1.043 57.166 56.100 0.039 0.000 1.098 -4 R CB -0.900 29.413 30.300 0.022 0.000 0.911 -4 R HN 0.882 nan 8.270 nan 0.000 0.407 -3 G N 1.922 110.738 108.800 0.025 0.000 2.244 -3 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.274 -3 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.274 -3 G C 0.968 175.771 174.900 -0.161 0.000 1.002 -3 G CA 0.949 45.981 45.100 -0.114 0.000 0.740 -3 G HN 0.750 nan 8.290 nan 0.000 0.516 -2 S N 0.199 115.882 115.700 -0.027 0.000 2.419 -2 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 -2 S C 1.464 176.062 174.600 -0.003 0.000 1.016 -2 S CA 1.101 59.294 58.200 -0.012 0.000 0.974 -2 S CB -0.476 62.739 63.200 0.026 0.000 0.786 -2 S HN 1.069 nan 8.310 nan 0.000 0.492 3 R N -0.149 120.341 120.500 -0.016 0.000 2.334 3 R HA 0.247 4.587 4.340 -0.000 0.000 0.220 3 R C 0.365 176.667 176.300 0.003 0.000 0.917 3 R CA 0.197 56.295 56.100 -0.002 0.000 1.073 3 R CB -0.411 29.886 30.300 -0.006 0.000 1.056 3 R HN 0.584 nan 8.270 nan 0.000 0.506 4 T N -3.055 111.491 114.554 -0.013 0.000 2.868 4 T HA 0.199 4.548 4.350 -0.000 0.000 0.306 4 T C 0.837 175.506 174.700 -0.051 0.000 1.224 4 T CA -0.812 61.265 62.100 -0.038 0.000 1.012 4 T CB 1.630 70.418 68.868 -0.132 0.000 1.221 4 T HN 0.308 nan 8.240 nan 0.000 0.499 5 H N 0.218 119.295 119.070 0.012 0.000 2.551 5 H HA 0.225 4.781 4.556 -0.000 0.000 0.266 5 H C 1.055 176.389 175.328 0.011 0.000 0.977 5 H CA 0.700 56.759 56.048 0.018 0.000 1.163 5 H CB -0.067 29.706 29.762 0.019 0.000 1.381 5 H HN 0.814 nan 8.280 nan 0.000 0.581 6 E N 1.449 121.302 120.200 -0.578 0.000 2.070 6 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 6 E C 2.293 178.821 176.600 -0.120 0.000 1.004 6 E CA 1.074 57.269 56.400 -0.342 0.000 0.805 6 E CB -0.014 29.504 29.700 -0.304 0.000 0.744 6 E HN 0.421 nan 8.360 nan 0.000 0.451 7 R N 0.347 120.796 120.500 -0.085 0.000 2.073 7 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 7 R C 2.432 178.721 176.300 -0.018 0.000 1.134 7 R CA 1.106 57.180 56.100 -0.043 0.000 0.952 7 R CB -0.243 30.037 30.300 -0.034 0.000 0.850 7 R HN 0.039 nan 8.270 nan 0.000 0.433 8 V N 1.254 121.173 119.914 0.008 0.000 2.287 8 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 8 V C 2.216 178.324 176.094 0.023 0.000 1.053 8 V CA 1.767 64.083 62.300 0.027 0.000 1.027 8 V CB -0.487 31.382 31.823 0.077 0.000 0.646 8 V HN 0.320 nan 8.190 nan 0.000 0.447 9 L N -0.211 121.044 121.223 0.054 0.000 2.012 9 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 9 L C 2.406 179.284 176.870 0.013 0.000 1.073 9 L CA 2.038 56.914 54.840 0.060 0.000 0.748 9 L CB -0.727 41.417 42.059 0.142 0.000 0.891 9 L HN 0.268 nan 8.230 nan 0.000 0.431 10 Q N 0.398 120.196 119.800 -0.004 0.000 2.084 10 Q HA 0.074 4.414 4.340 -0.000 0.000 0.202 10 Q C 1.229 177.214 176.000 -0.026 0.000 0.978 10 Q CA 1.233 57.026 55.803 -0.017 0.000 0.844 10 Q CB -0.736 27.987 28.738 -0.025 0.000 0.898 10 Q HN 0.686 nan 8.270 nan 0.000 0.426 14 E N 0.635 120.818 120.200 -0.029 0.000 2.047 14 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 14 E C 1.346 177.935 176.600 -0.018 0.000 0.987 14 E CA 1.465 57.852 56.400 -0.021 0.000 0.799 14 E CB -0.054 29.633 29.700 -0.022 0.000 0.752 14 E HN 0.549 nan 8.360 nan 0.000 0.449 15 N N -0.073 118.607 118.700 -0.032 0.000 2.416 15 N HA -0.024 4.716 4.740 -0.000 0.000 0.177 15 N C 1.523 177.028 175.510 -0.009 0.000 1.036 15 N CA 0.635 53.669 53.050 -0.026 0.000 0.901 15 N CB 0.281 38.735 38.487 -0.056 0.000 0.976 15 N HN 0.253 nan 8.380 nan 0.000 0.444 16 L N -0.777 120.432 121.223 -0.023 0.000 2.609 16 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 16 L C 1.534 178.384 176.870 -0.033 0.000 1.087 16 L CA 0.123 54.957 54.840 -0.009 0.000 0.874 16 L CB -0.347 41.687 42.059 -0.043 0.000 1.114 16 L HN 0.064 nan 8.230 nan 0.000 0.488 17 G N 1.295 110.074 108.800 -0.035 0.000 2.652 17 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.318 17 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.318 17 G C 0.795 175.605 174.900 -0.149 0.000 1.295 17 G CA 0.589 45.658 45.100 -0.051 0.000 0.999 17 G HN 0.294 nan 8.290 nan 0.000 0.548 18 E N 1.529 121.592 120.200 -0.229 0.000 2.401 18 E HA -0.024 4.326 4.350 -0.000 0.000 0.199 18 E C 2.439 178.723 176.600 -0.526 0.000 1.023 18 E CA 1.222 57.430 56.400 -0.320 0.000 0.859 18 E CB -0.728 28.835 29.700 -0.228 0.000 0.780 18 E HN 0.726 nan 8.360 nan 0.000 0.523 19 G N 0.754 109.106 108.800 -0.747 0.000 2.985 19 G HA2 0.018 3.978 3.960 -0.000 0.000 0.209 19 G HA3 0.018 3.978 3.960 -0.000 0.000 0.209 19 G C 0.528 175.325 174.900 -0.171 0.000 1.165 19 G CA -0.431 44.387 45.100 -0.471 0.000 0.776 19 G HN 0.136 nan 8.290 nan 0.000 0.541 20 L N 1.909 123.043 121.223 -0.150 0.000 2.513 20 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 20 L C -2.022 174.807 176.870 -0.069 0.000 1.187 20 L CA -1.499 53.290 54.840 -0.085 0.000 0.895 20 L CB 0.476 42.491 42.059 -0.074 0.000 1.147 20 L HN -0.133 nan 8.230 nan 0.000 0.483 21 P HA 0.097 nan 4.420 nan 0.000 0.269 21 P C 0.093 177.365 177.300 -0.046 0.000 1.209 21 P CA -0.208 62.867 63.100 -0.041 0.000 0.776 21 P CB 0.524 32.203 31.700 -0.034 0.000 0.876 22 R N 2.946 123.422 120.500 -0.039 0.000 2.127 22 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 22 R C 1.670 177.945 176.300 -0.041 0.000 1.134 22 R CA 1.822 57.900 56.100 -0.037 0.000 0.975 22 R CB -0.712 29.570 30.300 -0.029 0.000 0.865 22 R HN 0.546 nan 8.270 nan 0.000 0.447 23 A N 1.175 123.967 122.820 -0.047 0.000 2.019 23 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 23 A C 1.965 179.507 177.584 -0.071 0.000 1.164 23 A CA 0.886 52.889 52.037 -0.057 0.000 0.644 23 A CB -0.296 18.667 19.000 -0.062 0.000 0.805 23 A HN 0.260 nan 8.150 nan 0.000 0.449 24 I N 0.171 120.697 120.570 -0.074 0.000 2.142 24 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 24 I C -0.388 175.697 176.117 -0.053 0.000 1.078 24 I CA 1.293 62.549 61.300 -0.073 0.000 1.343 24 I CB -2.433 35.530 38.000 -0.061 0.000 1.046 24 I HN 0.145 nan 8.210 nan 0.000 0.405 25 P HA -0.099 nan 4.420 nan 0.000 0.218 25 P C 2.292 179.560 177.300 -0.054 0.000 1.149 25 P CA 1.183 64.262 63.100 -0.035 0.000 0.817 25 P CB 0.011 31.696 31.700 -0.026 0.000 0.785 26 L N -1.616 119.575 121.223 -0.053 0.000 2.083 26 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 26 L C 2.421 179.248 176.870 -0.072 0.000 1.083 26 L CA 1.261 56.067 54.840 -0.055 0.000 0.752 26 L CB -0.864 41.168 42.059 -0.045 0.000 0.899 26 L HN -0.019 nan 8.230 nan 0.000 0.433 27 L N -0.535 120.642 121.223 -0.077 0.000 2.017 27 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 27 L C 2.921 179.709 176.870 -0.135 0.000 1.073 27 L CA 1.162 55.951 54.840 -0.084 0.000 0.745 27 L CB -0.742 41.273 42.059 -0.074 0.000 0.894 27 L HN 0.248 nan 8.230 nan 0.000 0.432 28 A N -0.240 122.480 122.820 -0.168 0.000 1.917 28 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 28 A C 2.274 179.592 177.584 -0.442 0.000 1.182 28 A CA 2.288 54.090 52.037 -0.391 0.000 0.633 28 A CB -0.576 18.286 19.000 -0.230 0.000 0.819 28 A HN 0.526 nan 8.150 nan 0.000 0.448 29 E N -0.515 119.555 120.200 -0.217 0.000 2.028 29 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 29 E C 1.774 178.307 176.600 -0.112 0.000 0.984 29 E CA 1.245 57.559 56.400 -0.143 0.000 0.800 29 E CB -0.050 29.604 29.700 -0.077 0.000 0.758 29 E HN 0.634 nan 8.360 nan 0.000 0.448 30 K N -1.006 119.338 120.400 -0.093 0.000 2.352 30 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 30 K C 0.149 176.714 176.600 -0.057 0.000 1.038 30 K CA 0.491 56.740 56.287 -0.063 0.000 1.023 30 K CB 1.286 33.758 32.500 -0.046 0.000 0.840 30 K HN -0.012 nan 8.250 nan 0.000 0.519 31 A N 1.923 124.700 122.820 -0.071 0.000 3.474 31 A HA 0.229 4.549 4.320 -0.000 0.000 0.251 31 A C -2.275 175.275 177.584 -0.056 0.000 1.062 31 A CA -0.837 51.172 52.037 -0.048 0.000 0.945 31 A CB 0.419 19.400 19.000 -0.031 0.000 1.296 31 A HN -0.113 nan 8.150 nan 0.000 0.592 32 P HA -0.160 nan 4.420 nan 0.000 0.218 32 P C 1.698 179.012 177.300 0.023 0.000 1.148 32 P CA 2.048 65.099 63.100 -0.081 0.000 0.822 32 P CB 0.080 31.710 31.700 -0.117 0.000 0.784 33 G N 0.551 109.367 108.800 0.027 0.000 2.422 33 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 33 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 33 G C 1.495 176.428 174.900 0.055 0.000 1.146 33 G CA 0.544 45.672 45.100 0.048 0.000 0.769 33 G HN 0.254 nan 8.290 nan 0.000 0.547 34 L N 0.181 121.427 121.223 0.038 0.000 2.141 34 L HA 0.157 4.497 4.340 -0.000 0.000 0.209 34 L C 2.399 179.318 176.870 0.082 0.000 1.094 34 L CA 1.251 56.120 54.840 0.049 0.000 0.763 34 L CB -0.470 41.603 42.059 0.023 0.000 0.908 34 L HN 0.190 nan 8.230 nan 0.000 0.437 35 L N -0.960 120.303 121.223 0.068 0.000 2.056 35 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 35 L C 2.215 179.185 176.870 0.165 0.000 1.078 35 L CA 1.740 56.644 54.840 0.106 0.000 0.749 35 L CB -0.561 41.536 42.059 0.063 0.000 0.901 35 L HN 0.269 nan 8.230 nan 0.000 0.433 36 L N -0.623 120.684 121.223 0.139 0.000 2.141 36 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 36 L C 2.507 179.464 176.870 0.146 0.000 1.094 36 L CA 1.220 56.152 54.840 0.154 0.000 0.763 36 L CB -0.485 41.660 42.059 0.143 0.000 0.908 36 L HN 0.348 nan 8.230 nan 0.000 0.437 37 E N -0.155 120.119 120.200 0.124 0.000 2.106 37 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 37 E C 2.044 178.708 176.600 0.107 0.000 0.984 37 E CA 1.308 57.764 56.400 0.093 0.000 0.806 37 E CB -0.078 29.668 29.700 0.076 0.000 0.750 37 E HN 0.461 nan 8.360 nan 0.000 0.458 38 H N -0.773 118.337 119.070 0.066 0.000 2.321 38 H HA -0.007 4.549 4.556 0.000 0.000 0.300 38 H C 1.887 177.294 175.328 0.132 0.000 1.087 38 H CA 2.379 58.484 56.048 0.096 0.000 1.319 38 H CB -0.630 29.182 29.762 0.083 0.000 1.379 38 H HN 0.228 nan 8.280 nan 0.000 0.501 39 G N 0.193 109.004 108.800 0.018 0.000 2.408 39 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 39 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 39 G C 1.867 176.738 174.900 -0.049 0.000 1.150 39 G CA 0.580 45.664 45.100 -0.027 0.000 0.776 39 G HN 0.428 nan 8.290 nan 0.000 0.542 40 R N 0.881 121.305 120.500 -0.127 0.000 2.073 40 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 40 R C 2.955 179.134 176.300 -0.203 0.000 1.134 40 R CA 2.062 57.867 56.100 -0.492 0.000 0.952 40 R CB -0.360 29.723 30.300 -0.361 0.000 0.850 40 R HN 0.478 nan 8.270 nan 0.000 0.433 41 S N 0.146 115.807 115.700 -0.065 0.000 2.382 41 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 41 S C 1.906 176.541 174.600 0.058 0.000 1.027 41 S CA 0.909 59.117 58.200 0.014 0.000 0.991 41 S CB -0.945 62.265 63.200 0.017 0.000 0.823 41 S HN 0.584 nan 8.310 nan 0.000 0.469 42 W N 3.612 124.808 121.300 -0.172 0.000 2.338 42 W HA -0.189 4.471 4.660 -0.000 0.000 0.304 42 W C 2.384 178.848 176.519 -0.092 0.000 1.212 42 W CA 2.664 59.914 57.345 -0.158 0.000 1.264 42 W CB -1.079 28.226 29.460 -0.258 0.000 1.142 42 W HN 0.583 nan 8.180 nan 0.000 0.512 43 T N -2.209 112.470 114.554 0.209 0.000 2.951 43 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 43 T C 1.688 176.402 174.700 0.024 0.000 1.073 43 T CA 1.340 63.524 62.100 0.140 0.000 1.134 43 T CB -1.218 67.717 68.868 0.111 0.000 0.884 43 T HN 0.244 nan 8.240 nan 0.000 0.479 44 Y N 3.129 123.384 120.300 -0.074 0.000 2.181 44 Y HA 0.319 4.870 4.550 0.000 0.000 0.288 44 Y C 1.556 177.406 175.900 -0.082 0.000 1.146 44 Y CA 0.078 58.135 58.100 -0.072 0.000 1.164 44 Y CB -0.932 37.479 38.460 -0.082 0.000 0.982 44 Y HN 0.418 nan 8.280 nan 0.000 0.515 48 E N 0.653 120.875 120.200 0.036 0.000 2.136 48 E HA -0.170 4.180 4.350 -0.000 0.000 0.202 48 E C 0.033 176.646 176.600 0.021 0.000 1.019 48 E CA 1.311 57.734 56.400 0.039 0.000 0.819 48 E CB 0.170 29.895 29.700 0.041 0.000 0.739 48 E HN 0.290 nan 8.360 nan 0.000 0.458 49 K N 0.086 120.491 120.400 0.008 0.000 2.562 49 K HA 0.293 4.613 4.320 -0.000 0.000 0.206 49 K C -0.111 176.481 176.600 -0.014 0.000 1.033 49 K CA -0.449 55.838 56.287 0.000 0.000 1.029 49 K CB 1.568 34.069 32.500 0.002 0.000 1.393 49 K HN 0.022 nan 8.250 nan 0.000 0.539 50 G N -0.114 108.673 108.800 -0.021 0.000 2.857 50 G HA2 0.424 4.384 3.960 -0.000 0.000 0.217 50 G HA3 0.424 4.384 3.960 -0.000 0.000 0.217 50 G C 0.623 175.501 174.900 -0.037 0.000 1.357 50 G CA -0.267 44.808 45.100 -0.041 0.000 1.033 50 G HN 0.371 nan 8.290 nan 0.000 0.571 51 A N -1.449 121.341 122.820 -0.049 0.000 2.021 51 A HA 0.463 4.783 4.320 -0.000 0.000 0.216 51 A C 0.882 178.446 177.584 -0.034 0.000 1.163 51 A CA 0.583 52.595 52.037 -0.041 0.000 0.676 51 A CB -0.335 18.635 19.000 -0.050 0.000 0.818 51 A HN 0.323 nan 8.150 nan 0.000 0.453 52 L N 0.595 121.796 121.223 -0.037 0.000 2.354 52 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 52 L C -0.952 175.908 176.870 -0.016 0.000 1.005 52 L CA -1.264 53.559 54.840 -0.028 0.000 0.819 52 L CB 1.847 43.884 42.059 -0.036 0.000 1.311 52 L HN 0.295 nan 8.230 nan 0.000 0.423 53 D N -0.104 120.292 120.400 -0.007 0.000 2.377 53 D HA 0.045 4.685 4.640 -0.000 0.000 0.245 53 D C 0.620 176.928 176.300 0.014 0.000 1.196 53 D CA -0.454 53.549 54.000 0.004 0.000 0.962 53 D CB 0.829 41.633 40.800 0.006 0.000 1.127 53 D HN 0.342 nan 8.370 nan 0.000 0.471 54 E N -0.106 120.111 120.200 0.028 0.000 2.153 54 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 54 E C 1.635 178.262 176.600 0.045 0.000 0.988 54 E CA 0.918 57.347 56.400 0.049 0.000 0.811 54 E CB -0.186 29.550 29.700 0.060 0.000 0.746 54 E HN 0.668 nan 8.360 nan 0.000 0.466 55 K N 0.408 120.826 120.400 0.030 0.000 1.985 55 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 55 K C 2.099 178.712 176.600 0.021 0.000 1.047 55 K CA 1.926 58.228 56.287 0.026 0.000 0.932 55 K CB -0.132 32.378 32.500 0.017 0.000 0.716 55 K HN -0.021 nan 8.250 nan 0.000 0.439 56 T N 0.955 115.516 114.554 0.011 0.000 2.684 56 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 56 T C 1.889 176.588 174.700 -0.002 0.000 1.036 56 T CA 1.641 63.742 62.100 0.002 0.000 1.148 56 T CB -0.235 68.629 68.868 -0.007 0.000 0.863 56 T HN 0.326 nan 8.240 nan 0.000 0.436 57 R N 0.566 121.066 120.500 -0.001 0.000 2.083 57 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 57 R C 2.815 179.122 176.300 0.012 0.000 1.137 57 R CA 1.792 57.883 56.100 -0.015 0.000 0.951 57 R CB -0.774 29.520 30.300 -0.010 0.000 0.851 57 R HN 0.322 nan 8.270 nan 0.000 0.434 58 T N 1.458 116.043 114.554 0.052 0.000 2.746 58 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 58 T C 1.828 176.558 174.700 0.051 0.000 1.039 58 T CA 1.037 63.184 62.100 0.079 0.000 1.142 58 T CB -0.113 68.808 68.868 0.087 0.000 0.866 58 T HN 0.132 nan 8.240 nan 0.000 0.444 59 L N 0.103 121.344 121.223 0.030 0.000 2.141 59 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 59 L C 2.402 179.280 176.870 0.012 0.000 1.094 59 L CA 0.983 55.836 54.840 0.021 0.000 0.763 59 L CB -0.593 41.474 42.059 0.013 0.000 0.908 59 L HN 0.271 nan 8.230 nan 0.000 0.437 60 I N -0.162 120.408 120.570 0.000 0.000 2.202 60 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 60 I C 2.443 178.555 176.117 -0.009 0.000 1.091 60 I CA 1.334 62.627 61.300 -0.013 0.000 1.368 60 I CB -0.209 37.771 38.000 -0.033 0.000 1.058 60 I HN 0.186 nan 8.210 nan 0.000 0.410 61 L N -0.075 121.144 121.223 -0.006 0.000 2.079 61 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 61 L C 2.558 179.451 176.870 0.039 0.000 1.081 61 L CA 0.984 55.830 54.840 0.010 0.000 0.752 61 L CB -0.530 41.551 42.059 0.037 0.000 0.896 61 L HN 0.304 nan 8.230 nan 0.000 0.433 62 L N 0.080 121.330 121.223 0.044 0.000 2.056 62 L HA -0.043 4.296 4.340 -0.000 0.000 0.207 62 L C 2.351 179.240 176.870 0.031 0.000 1.078 62 L CA 2.127 56.994 54.840 0.046 0.000 0.749 62 L CB -1.125 40.959 42.059 0.042 0.000 0.901 62 L HN 0.113 nan 8.230 nan 0.000 0.433 63 G N -0.114 108.698 108.800 0.020 0.000 2.421 63 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 63 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 63 G C 1.648 176.557 174.900 0.015 0.000 1.171 63 G CA 1.225 46.334 45.100 0.015 0.000 0.775 63 G HN 0.476 nan 8.290 nan 0.000 0.543 64 I N 1.439 122.017 120.570 0.013 0.000 2.163 64 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 64 I C 3.327 179.458 176.117 0.022 0.000 1.085 64 I CA 1.016 62.324 61.300 0.013 0.000 1.347 64 I CB -0.276 37.727 38.000 0.005 0.000 1.044 64 I HN 0.253 nan 8.210 nan 0.000 0.408 65 A N 0.979 123.818 122.820 0.032 0.000 1.883 65 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 65 A C 2.304 179.907 177.584 0.033 0.000 1.186 65 A CA 1.617 53.677 52.037 0.039 0.000 0.624 65 A CB -0.923 18.109 19.000 0.054 0.000 0.822 65 A HN 0.381 nan 8.150 nan 0.000 0.444 66 L N -0.919 120.321 121.223 0.029 0.000 2.017 66 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 66 L C 3.094 179.976 176.870 0.021 0.000 1.073 66 L CA 1.151 56.006 54.840 0.025 0.000 0.745 66 L CB -0.502 41.570 42.059 0.022 0.000 0.894 66 L HN 0.429 nan 8.230 nan 0.000 0.432 67 A N -0.322 122.510 122.820 0.020 0.000 1.972 67 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 67 A C 2.264 179.860 177.584 0.021 0.000 1.169 67 A CA 2.065 54.114 52.037 0.019 0.000 0.635 67 A CB -0.793 18.217 19.000 0.018 0.000 0.810 67 A HN 0.526 nan 8.150 nan 0.000 0.446 68 T N -4.588 109.978 114.554 0.021 0.000 3.086 68 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 68 T C 1.255 175.967 174.700 0.020 0.000 1.074 68 T CA 0.978 63.091 62.100 0.021 0.000 0.988 68 T CB -0.026 68.855 68.868 0.022 0.000 0.988 68 T HN 1.670 nan 8.240 nan 0.000 0.530 69 G N 1.344 110.156 108.800 0.021 0.000 2.221 69 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.265 69 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.265 69 G C 0.114 175.027 174.900 0.022 0.000 1.041 69 G CA 0.267 45.379 45.100 0.020 0.000 0.807 69 G HN 0.885 nan 8.290 nan 0.000 0.502 70 S N -0.257 115.460 115.700 0.027 0.000 2.485 70 S HA 0.402 4.872 4.470 -0.000 0.000 0.312 70 S C 1.617 176.238 174.600 0.034 0.000 1.102 70 S CA 0.384 58.602 58.200 0.030 0.000 1.066 70 S CB 0.267 63.490 63.200 0.038 0.000 1.102 70 S HN 0.496 nan 8.310 nan 0.000 0.519 71 E N 3.611 123.827 120.200 0.028 0.000 2.070 71 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 71 E C 2.281 178.902 176.600 0.035 0.000 1.004 71 E CA 1.448 57.866 56.400 0.030 0.000 0.805 71 E CB -0.265 29.449 29.700 0.022 0.000 0.744 71 E HN 0.833 nan 8.360 nan 0.000 0.451 72 A N 0.973 123.810 122.820 0.029 0.000 1.902 72 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 72 A C 2.431 180.045 177.584 0.050 0.000 1.181 72 A CA 1.367 53.422 52.037 0.029 0.000 0.623 72 A CB -0.816 18.194 19.000 0.016 0.000 0.818 72 A HN 0.382 nan 8.150 nan 0.000 0.443 73 C N -1.458 117.879 119.300 0.062 0.000 2.450 73 C HA 0.017 4.477 4.460 -0.000 0.000 0.279 73 C C 2.706 177.749 174.990 0.088 0.000 1.335 73 C CA 0.725 59.796 59.018 0.088 0.000 1.749 73 C CB -1.141 26.654 27.740 0.091 0.000 1.963 73 C HN 0.452 nan 8.230 nan 0.000 0.501 74 V N 1.287 121.243 119.914 0.070 0.000 2.295 74 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 74 V C 2.562 178.711 176.094 0.091 0.000 1.049 74 V CA 2.122 64.463 62.300 0.069 0.000 1.024 74 V CB -0.626 31.229 31.823 0.053 0.000 0.648 74 V HN 0.566 nan 8.190 nan 0.000 0.447 75 K N 0.175 120.633 120.400 0.096 0.000 2.057 75 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 75 K C 1.264 177.982 176.600 0.195 0.000 1.049 75 K CA 1.000 57.378 56.287 0.150 0.000 0.931 75 K CB -0.247 32.312 32.500 0.098 0.000 0.714 75 K HN 0.483 nan 8.250 nan 0.000 0.440 79 H N 0.205 119.290 119.070 0.026 0.000 2.428 79 H HA 0.028 4.584 4.556 -0.000 0.000 0.296 79 H C 2.121 177.460 175.328 0.019 0.000 1.062 79 H CA 1.860 57.919 56.048 0.018 0.000 1.350 79 H CB 0.088 29.858 29.762 0.013 0.000 1.403 79 H HN 0.471 nan 8.280 nan 0.000 0.533 80 R N 1.182 121.767 120.500 0.143 0.000 2.073 80 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 80 R C 2.254 178.594 176.300 0.067 0.000 1.134 80 R CA 1.587 57.743 56.100 0.093 0.000 0.952 80 R CB -0.831 29.532 30.300 0.104 0.000 0.850 80 R HN 0.288 nan 8.270 nan 0.000 0.433 81 A N 0.916 123.770 122.820 0.057 0.000 1.902 81 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 81 A C 2.172 179.763 177.584 0.013 0.000 1.181 81 A CA 1.831 53.888 52.037 0.033 0.000 0.623 81 A CB -0.659 18.356 19.000 0.024 0.000 0.818 81 A HN 0.473 nan 8.150 nan 0.000 0.443 82 K N -0.351 120.044 120.400 -0.008 0.000 2.026 82 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 82 K C 2.218 178.819 176.600 0.002 0.000 1.048 82 K CA 1.458 57.730 56.287 -0.025 0.000 0.929 82 K CB -0.222 32.231 32.500 -0.078 0.000 0.713 82 K HN 0.437 nan 8.250 nan 0.000 0.439 83 R N 0.352 120.866 120.500 0.023 0.000 2.152 83 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 83 R C 2.216 178.529 176.300 0.022 0.000 1.117 83 R CA 0.970 57.086 56.100 0.027 0.000 0.981 83 R CB -0.210 30.113 30.300 0.039 0.000 0.870 83 R HN 0.286 nan 8.270 nan 0.000 0.451 84 L N -0.232 121.006 121.223 0.024 0.000 2.554 84 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 84 L C 1.027 177.907 176.870 0.016 0.000 1.137 84 L CA 0.440 55.294 54.840 0.023 0.000 0.863 84 L CB -0.028 42.050 42.059 0.032 0.000 0.985 84 L HN 0.421 nan 8.230 nan 0.000 0.451 85 G N 0.583 109.389 108.800 0.011 0.000 2.176 85 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 85 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 85 G C -0.031 174.872 174.900 0.005 0.000 1.024 85 G CA -0.347 44.757 45.100 0.006 0.000 0.755 85 G HN 0.086 nan 8.290 nan 0.000 0.507 86 L N 1.435 122.662 121.223 0.007 0.000 2.483 86 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 86 L C 1.582 178.453 176.870 0.001 0.000 1.213 86 L CA 0.464 55.308 54.840 0.007 0.000 0.843 86 L CB 0.910 42.975 42.059 0.011 0.000 1.107 86 L HN 0.646 nan 8.230 nan 0.000 0.487 87 S N 2.386 118.087 115.700 0.001 0.000 2.592 87 S HA 0.162 4.632 4.470 -0.000 0.000 0.271 87 S C 1.079 175.677 174.600 -0.003 0.000 1.326 87 S CA -0.333 57.866 58.200 -0.001 0.000 1.024 87 S CB 0.637 63.836 63.200 -0.000 0.000 0.921 87 S HN 0.670 nan 8.310 nan 0.000 0.527 88 K N 0.933 121.329 120.400 -0.005 0.000 2.063 88 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 88 K C 1.644 178.241 176.600 -0.004 0.000 1.048 88 K CA 1.593 57.876 56.287 -0.007 0.000 0.928 88 K CB -0.193 32.303 32.500 -0.008 0.000 0.713 88 K HN 0.690 nan 8.250 nan 0.000 0.442 89 E N 0.243 120.441 120.200 -0.003 0.000 2.153 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 89 E C 1.914 178.514 176.600 -0.000 0.000 0.988 89 E CA 1.174 57.573 56.400 -0.001 0.000 0.811 89 E CB -0.150 29.549 29.700 -0.001 0.000 0.746 89 E HN 0.478 nan 8.360 nan 0.000 0.466 90 A N 0.889 123.709 122.820 0.000 0.000 1.897 90 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 90 A C 2.355 179.940 177.584 0.002 0.000 1.181 90 A CA 0.788 52.826 52.037 0.002 0.000 0.620 90 A CB -0.548 18.454 19.000 0.003 0.000 0.821 90 A HN 0.157 nan 8.150 nan 0.000 0.443 91 L N -1.059 120.165 121.223 0.001 0.000 2.056 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 91 L C 2.391 179.262 176.870 0.001 0.000 1.078 91 L CA 0.531 55.372 54.840 0.002 0.000 0.749 91 L CB -0.427 41.630 42.059 -0.003 0.000 0.901 91 L HN 0.273 nan 8.230 nan 0.000 0.433 92 L N -0.011 121.212 121.223 -0.000 0.000 2.093 92 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 92 L C 2.488 179.359 176.870 0.002 0.000 1.085 92 L CA 1.619 56.459 54.840 0.000 0.000 0.755 92 L CB -0.772 41.286 42.059 -0.001 0.000 0.904 92 L HN 0.299 nan 8.230 nan 0.000 0.435 93 E N -1.455 118.746 120.200 0.001 0.000 2.106 93 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 93 E C 1.852 178.454 176.600 0.003 0.000 0.984 93 E CA 1.447 57.848 56.400 0.002 0.000 0.806 93 E CB 0.151 29.852 29.700 0.001 0.000 0.750 93 E HN 0.410 nan 8.360 nan 0.000 0.458 94 T N 1.455 116.012 114.554 0.004 0.000 2.746 94 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 94 T C 1.727 176.432 174.700 0.007 0.000 1.039 94 T CA 1.164 63.267 62.100 0.006 0.000 1.142 94 T CB -0.258 68.615 68.868 0.008 0.000 0.866 94 T HN 0.143 nan 8.240 nan 0.000 0.444 95 L N 1.307 122.534 121.223 0.007 0.000 2.046 95 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 95 L C 2.159 179.033 176.870 0.006 0.000 1.077 95 L CA 1.819 56.663 54.840 0.007 0.000 0.747 95 L CB -0.516 41.547 42.059 0.006 0.000 0.896 95 L HN 0.073 nan 8.230 nan 0.000 0.432 96 K N -0.473 119.930 120.400 0.005 0.000 2.097 96 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 96 K C 2.113 178.716 176.600 0.004 0.000 1.049 96 K CA 1.799 58.089 56.287 0.004 0.000 0.933 96 K CB -0.279 32.223 32.500 0.003 0.000 0.717 96 K HN 0.403 nan 8.250 nan 0.000 0.442 97 I N 0.796 121.368 120.570 0.003 0.000 2.315 97 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 97 I C 2.469 178.588 176.117 0.004 0.000 1.117 97 I CA 0.854 62.155 61.300 0.002 0.000 1.404 97 I CB -0.287 37.714 38.000 0.001 0.000 1.071 97 I HN 0.125 nan 8.210 nan 0.000 0.419 98 A N 0.794 123.618 122.820 0.006 0.000 1.898 98 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 98 A C 2.419 180.009 177.584 0.010 0.000 1.181 98 A CA 1.652 53.694 52.037 0.009 0.000 0.620 98 A CB -0.590 18.417 19.000 0.011 0.000 0.819 98 A HN 0.351 nan 8.150 nan 0.000 0.442 99 R N -0.744 119.761 120.500 0.009 0.000 2.073 99 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 99 R C 2.356 178.661 176.300 0.009 0.000 1.134 99 R CA 1.941 58.047 56.100 0.009 0.000 0.952 99 R CB -0.296 30.009 30.300 0.008 0.000 0.850 99 R HN 0.512 nan 8.270 nan 0.000 0.433 100 Q N 0.348 120.152 119.800 0.006 0.000 2.084 100 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 100 Q C 1.839 177.841 176.000 0.004 0.000 0.978 100 Q CA 2.158 57.964 55.803 0.004 0.000 0.844 100 Q CB -0.309 28.430 28.738 0.002 0.000 0.898 100 Q HN 0.456 nan 8.270 nan 0.000 0.426 101 A N 0.069 122.892 122.820 0.004 0.000 1.908 101 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 101 A C 2.042 179.632 177.584 0.010 0.000 1.181 101 A CA 1.654 53.693 52.037 0.004 0.000 0.627 101 A CB -0.628 18.374 19.000 0.004 0.000 0.818 101 A HN 0.420 nan 8.150 nan 0.000 0.445 102 Q N -0.590 119.219 119.800 0.016 0.000 2.119 102 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 102 Q C 2.408 178.425 176.000 0.028 0.000 0.972 102 Q CA 1.565 57.384 55.803 0.026 0.000 0.847 102 Q CB -0.714 28.038 28.738 0.023 0.000 0.903 102 Q HN 0.669 nan 8.270 nan 0.000 0.433 103 A N 1.498 124.329 122.820 0.019 0.000 1.898 103 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 103 A C 1.882 179.475 177.584 0.015 0.000 1.181 103 A CA 1.408 53.456 52.037 0.018 0.000 0.620 103 A CB -0.462 18.545 19.000 0.011 0.000 0.819 103 A HN 0.300 nan 8.150 nan 0.000 0.442 104 N N 0.799 119.502 118.700 0.006 0.000 2.061 104 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 104 N C 1.851 177.351 175.510 -0.016 0.000 1.030 104 N CA 1.773 54.819 53.050 -0.007 0.000 0.856 104 N CB -0.669 37.809 38.487 -0.014 0.000 1.023 104 N HN 0.472 nan 8.380 nan 0.000 0.424 105 A N 0.615 123.433 122.820 -0.004 0.000 1.940 105 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 105 A C 2.508 180.122 177.584 0.050 0.000 1.176 105 A CA 1.356 53.383 52.037 -0.016 0.000 0.631 105 A CB -0.763 18.269 19.000 0.054 0.000 0.814 105 A HN 0.124 nan 8.150 nan 0.000 0.446 106 V N 0.138 120.108 119.914 0.093 0.000 2.343 106 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 106 V C 2.547 178.687 176.094 0.077 0.000 1.051 106 V CA 1.948 64.320 62.300 0.120 0.000 1.036 106 V CB -0.736 31.130 31.823 0.070 0.000 0.654 106 V HN 0.584 nan 8.190 nan 0.000 0.451 107 L N 0.370 121.610 121.223 0.028 0.000 2.083 107 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 107 L C 2.619 179.480 176.870 -0.015 0.000 1.083 107 L CA 1.685 56.530 54.840 0.009 0.000 0.752 107 L CB -1.141 40.916 42.059 -0.002 0.000 0.899 107 L HN 0.486 nan 8.230 nan 0.000 0.433 108 G N -1.564 107.194 108.800 -0.069 0.000 2.448 108 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 108 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 108 G C 1.292 176.091 174.900 -0.169 0.000 1.127 108 G CA 0.337 45.350 45.100 -0.144 0.000 0.766 108 G HN 0.404 nan 8.290 nan 0.000 0.552 109 H N -0.074 118.996 119.070 -0.000 0.000 2.539 109 H HA 0.342 4.898 4.556 0.000 0.000 0.269 109 H C 2.346 177.674 175.328 -0.000 0.000 0.980 109 H CA 0.458 56.506 56.048 -0.000 0.000 1.152 109 H CB 0.429 30.191 29.762 0.000 0.000 1.407 109 H HN 0.387 nan 8.280 nan 0.000 0.564 110 A N 0.550 123.426 122.820 0.093 0.000 2.251 110 A HA 0.270 4.590 4.320 -0.000 0.000 0.209 110 A C 2.451 180.056 177.584 0.036 0.000 1.187 110 A CA 0.722 52.794 52.037 0.058 0.000 0.823 110 A CB -0.187 18.837 19.000 0.039 0.000 0.846 110 A HN 0.330 nan 8.150 nan 0.000 0.486 111 A N 1.486 124.324 122.820 0.030 0.000 1.892 111 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 111 A C 0.153 177.748 177.584 0.019 0.000 1.188 111 A CA 2.001 54.048 52.037 0.018 0.000 0.631 111 A CB -1.615 17.392 19.000 0.012 0.000 0.822 111 A HN 0.438 nan 8.150 nan 0.000 0.447 112 P HA -0.126 nan 4.420 nan 0.000 0.218 112 P C 1.562 178.872 177.300 0.016 0.000 1.148 112 P CA 0.924 64.036 63.100 0.020 0.000 0.822 112 P CB -0.020 31.694 31.700 0.023 0.000 0.784 113 L N -1.091 120.143 121.223 0.018 0.000 2.049 113 L HA -0.030 4.310 4.340 -0.000 0.000 0.203 113 L C 2.102 178.979 176.870 0.012 0.000 1.074 113 L CA 1.640 56.489 54.840 0.014 0.000 0.749 113 L CB -1.388 40.681 42.059 0.017 0.000 0.907 113 L HN -0.162 nan 8.230 nan 0.000 0.439 114 L N -0.268 120.963 121.223 0.012 0.000 2.079 114 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 114 L C 2.589 179.463 176.870 0.007 0.000 1.081 114 L CA 1.114 55.960 54.840 0.009 0.000 0.752 114 L CB -0.822 41.242 42.059 0.008 0.000 0.896 114 L HN 0.352 nan 8.230 nan 0.000 0.433 115 E N 0.068 120.272 120.200 0.008 0.000 2.209 115 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 115 E C 2.015 178.618 176.600 0.005 0.000 0.993 115 E CA 1.726 58.130 56.400 0.006 0.000 0.819 115 E CB -0.074 29.630 29.700 0.007 0.000 0.745 115 E HN 0.543 nan 8.360 nan 0.000 0.477 116 V N -1.655 118.263 119.914 0.006 0.000 3.647 116 V HA 0.184 4.304 4.120 -0.000 0.000 0.279 116 V C 1.074 177.171 176.094 0.004 0.000 1.314 116 V CA -0.008 62.295 62.300 0.005 0.000 1.125 116 V CB -0.553 31.273 31.823 0.005 0.000 0.907 116 V HN -0.078 nan 8.190 nan 0.000 0.434 117 L N 0.000 121.226 121.223 0.004 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.842 54.840 0.004 0.000 0.813 117 L CB 0.000 42.062 42.059 0.004 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502