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 1twh_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 N N 0.148 118.819 118.700 -0.049 0.000 2.398 2 N HA 0.262 5.003 4.740 0.000 0.000 0.188 2 N C -0.531 174.923 175.510 -0.093 0.000 1.122 2 N CA 0.343 53.356 53.050 -0.062 0.000 0.866 2 N CB 0.241 38.696 38.487 -0.054 0.000 0.970 2 N HN 0.652 nan 8.380 nan 0.000 0.462 3 A N 2.312 125.073 122.820 -0.099 0.000 2.492 3 A HA 0.281 4.601 4.320 0.000 0.000 0.254 3 A C -1.883 175.615 177.584 -0.143 0.000 1.091 3 A CA -0.788 51.172 52.037 -0.129 0.000 0.768 3 A CB -0.138 18.796 19.000 -0.111 0.000 1.028 3 A HN 0.117 nan 8.150 nan 0.000 0.498 4 P HA 0.349 nan 4.420 nan 0.000 0.285 4 P C -0.808 176.337 177.300 -0.260 0.000 1.259 4 P CA -0.453 62.538 63.100 -0.182 0.000 0.794 4 P CB 0.607 32.222 31.700 -0.142 0.000 0.940 5 D N 1.434 121.607 120.400 -0.378 0.000 2.443 5 D HA -0.008 4.632 4.640 0.000 0.000 0.234 5 D C 1.583 177.524 176.300 -0.599 0.000 1.172 5 D CA 0.016 53.700 54.000 -0.527 0.000 0.878 5 D CB 0.677 40.861 40.800 -1.027 0.000 1.204 5 D HN 0.174 nan 8.370 nan 0.000 0.453 6 R N 1.386 121.685 120.500 -0.335 0.000 2.148 6 R HA -0.083 4.257 4.340 0.000 0.000 0.223 6 R C 2.059 178.252 176.300 -0.179 0.000 1.088 6 R CA 0.559 56.565 56.100 -0.157 0.000 0.985 6 R CB -0.522 29.780 30.300 0.002 0.000 0.880 6 R HN 0.674 nan 8.270 nan 0.000 0.451 7 F N 1.078 120.884 119.950 -0.240 0.000 2.184 7 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 7 F C 1.410 176.787 175.800 -0.705 0.000 1.076 7 F CA 1.036 58.615 58.000 -0.703 0.000 1.295 7 F CB -0.925 37.834 39.000 -0.403 0.000 1.026 7 F HN -0.042 nan 8.300 nan 0.000 0.494 8 E N 0.751 120.687 120.200 -0.440 0.000 2.396 8 E HA -0.131 4.219 4.350 0.000 0.000 0.200 8 E C 1.857 178.366 176.600 -0.152 0.000 1.023 8 E CA 0.975 57.242 56.400 -0.221 0.000 0.857 8 E CB -0.355 29.222 29.700 -0.206 0.000 0.775 8 E HN 0.573 nan 8.360 nan 0.000 0.525 9 L N -0.602 120.502 121.223 -0.199 0.000 2.418 9 L HA 0.006 4.346 4.340 0.000 0.000 0.218 9 L C 1.340 178.275 176.870 0.107 0.000 1.125 9 L CA 0.373 55.217 54.840 0.008 0.000 0.835 9 L CB 0.074 42.205 42.059 0.120 0.000 0.953 9 L HN 0.234 nan 8.230 nan 0.000 0.454 10 F N -3.695 116.330 119.950 0.125 0.000 2.817 10 F HA 0.481 5.008 4.527 0.000 0.000 0.333 10 F C -0.080 175.776 175.800 0.094 0.000 1.085 10 F CA -0.785 57.276 58.000 0.101 0.000 1.170 10 F CB 0.198 39.250 39.000 0.086 0.000 1.066 10 F HN -0.271 nan 8.300 nan 0.000 0.564 11 L N 2.656 123.879 121.223 0.001 0.000 2.381 11 L HA 0.606 4.946 4.340 0.000 0.000 0.274 11 L C -0.811 176.081 176.870 0.037 0.000 0.988 11 L CA -1.223 53.637 54.840 0.032 0.000 0.824 11 L CB 1.730 43.756 42.059 -0.054 0.000 1.263 11 L HN 0.001 nan 8.230 nan 0.000 0.410 12 L N 2.444 123.689 121.223 0.037 0.000 2.360 12 L HA 0.780 5.120 4.340 0.000 0.000 0.271 12 L C 0.970 177.856 176.870 0.027 0.000 1.057 12 L CA -0.103 54.753 54.840 0.027 0.000 0.803 12 L CB 1.093 43.161 42.059 0.016 0.000 1.207 12 L HN 0.656 nan 8.230 nan 0.000 0.445 13 G N -0.143 108.669 108.800 0.021 0.000 2.562 13 G HA2 0.373 4.333 3.960 0.000 0.000 0.275 13 G HA3 0.373 4.333 3.960 0.000 0.000 0.275 13 G C -0.356 174.548 174.900 0.008 0.000 1.196 13 G CA -0.492 44.621 45.100 0.022 0.000 0.908 13 G HN 0.762 nan 8.290 nan 0.000 0.524 14 E N -0.987 119.217 120.200 0.006 0.000 2.459 14 E HA 0.280 4.630 4.350 0.000 0.000 0.264 14 E C 1.399 177.993 176.600 -0.010 0.000 1.055 14 E CA 0.420 56.818 56.400 -0.002 0.000 0.957 14 E CB 0.033 29.732 29.700 -0.001 0.000 0.952 14 E HN 1.290 nan 8.360 nan 0.000 0.448 15 G N 2.463 111.256 108.800 -0.012 0.000 2.200 15 G HA2 -0.342 3.618 3.960 0.000 0.000 0.268 15 G HA3 -0.342 3.618 3.960 0.000 0.000 0.268 15 G C -0.079 174.807 174.900 -0.023 0.000 0.986 15 G CA 0.939 46.029 45.100 -0.018 0.000 0.677 15 G HN 0.637 nan 8.290 nan 0.000 0.532 16 E N 0.016 120.203 120.200 -0.021 0.000 2.222 16 E HA 0.608 4.958 4.350 0.000 0.000 0.272 16 E C -0.272 176.310 176.600 -0.029 0.000 0.982 16 E CA -0.361 56.022 56.400 -0.029 0.000 0.842 16 E CB 1.506 31.191 29.700 -0.024 0.000 1.144 16 E HN 0.199 nan 8.360 nan 0.000 0.397 17 S N 1.119 116.794 115.700 -0.041 0.000 2.648 17 S HA 0.232 4.702 4.470 0.000 0.000 0.305 17 S C 0.784 175.352 174.600 -0.054 0.000 1.094 17 S CA -0.897 57.277 58.200 -0.045 0.000 0.983 17 S CB 1.816 64.980 63.200 -0.061 0.000 1.101 17 S HN 0.363 nan 8.310 nan 0.000 0.514 18 K N 0.275 120.646 120.400 -0.049 0.000 2.025 18 K HA 0.141 4.461 4.320 0.000 0.000 0.207 18 K C 0.455 176.966 176.600 -0.147 0.000 1.049 18 K CA 1.173 57.426 56.287 -0.058 0.000 0.933 18 K CB -0.278 32.209 32.500 -0.021 0.000 0.714 18 K HN 0.496 nan 8.250 nan 0.000 0.438 19 L N 0.477 121.588 121.223 -0.187 0.000 2.332 19 L HA 0.350 4.690 4.340 0.000 0.000 0.269 19 L C -0.486 176.262 176.870 -0.203 0.000 1.016 19 L CA -0.823 53.834 54.840 -0.305 0.000 0.809 19 L CB 1.599 43.470 42.059 -0.314 0.000 1.280 19 L HN -0.164 nan 8.230 nan 0.000 0.447 20 K N 1.336 121.610 120.400 -0.210 0.000 2.464 20 K HA 0.687 5.007 4.320 0.000 0.000 0.253 20 K C -1.524 174.995 176.600 -0.135 0.000 0.933 20 K CA -0.259 55.946 56.287 -0.136 0.000 0.801 20 K CB 2.752 35.191 32.500 -0.102 0.000 1.271 20 K HN 0.348 nan 8.250 nan 0.000 0.430 21 I N 1.770 122.283 120.570 -0.094 0.000 2.498 21 I HA 0.438 4.608 4.170 0.000 0.000 0.290 21 I C -1.149 174.940 176.117 -0.046 0.000 1.032 21 I CA -0.653 60.602 61.300 -0.074 0.000 1.073 21 I CB 2.062 40.021 38.000 -0.069 0.000 1.251 21 I HN 0.464 nan 8.210 nan 0.000 0.426 22 D N 6.042 126.423 120.400 -0.031 0.000 2.736 22 D HA 0.427 5.067 4.640 0.000 0.000 0.223 22 D C -2.817 173.478 176.300 -0.009 0.000 1.231 22 D CA -1.226 52.761 54.000 -0.020 0.000 0.818 22 D CB 3.084 43.873 40.800 -0.019 0.000 1.587 22 D HN 0.095 nan 8.370 nan 0.000 0.463 23 P HA 0.354 nan 4.420 nan 0.000 0.296 23 P C -1.079 176.220 177.300 -0.002 0.000 1.301 23 P CA -0.564 62.534 63.100 -0.004 0.000 0.862 23 P CB 1.173 32.869 31.700 -0.006 0.000 1.046 24 D N 0.512 120.912 120.400 -0.000 0.000 2.177 24 D HA 0.251 4.891 4.640 0.000 0.000 0.247 24 D C 0.704 176.996 176.300 -0.012 0.000 1.063 24 D CA -0.136 53.862 54.000 -0.004 0.000 0.867 24 D CB 0.944 41.743 40.800 -0.002 0.000 1.168 24 D HN 0.143 nan 8.370 nan 0.000 0.445 25 T N 2.224 116.770 114.554 -0.015 0.000 2.937 25 T HA -0.058 4.292 4.350 0.000 0.000 0.260 25 T C 1.601 176.287 174.700 -0.023 0.000 1.051 25 T CA 0.383 62.473 62.100 -0.016 0.000 1.141 25 T CB 0.050 68.910 68.868 -0.014 0.000 0.879 25 T HN 0.305 nan 8.240 nan 0.000 0.459 26 K N 1.564 121.945 120.400 -0.032 0.000 2.228 26 K HA 0.060 4.380 4.320 0.000 0.000 0.205 26 K C 0.837 177.406 176.600 -0.051 0.000 1.045 26 K CA 0.594 56.854 56.287 -0.044 0.000 0.931 26 K CB -0.347 32.117 32.500 -0.059 0.000 0.727 26 K HN 0.461 nan 8.250 nan 0.000 0.458 27 A N 0.734 123.524 122.820 -0.050 0.000 2.609 27 A HA 0.559 4.879 4.320 0.000 0.000 0.291 27 A C -2.796 174.770 177.584 -0.030 0.000 1.096 27 A CA -1.235 50.771 52.037 -0.051 0.000 0.684 27 A CB 1.781 20.727 19.000 -0.089 0.000 1.282 27 A HN -0.124 nan 8.150 nan 0.000 0.412 28 P HA 0.387 nan 4.420 nan 0.000 0.290 28 P C -0.569 176.732 177.300 0.001 0.000 1.275 28 P CA -0.219 62.877 63.100 -0.007 0.000 0.841 28 P CB 0.959 32.658 31.700 -0.003 0.000 1.042 29 N N -0.495 118.208 118.700 0.004 0.000 2.806 29 N HA -0.095 4.645 4.740 0.000 0.000 0.248 29 N C -0.947 174.567 175.510 0.007 0.000 1.081 29 N CA 1.026 54.081 53.050 0.007 0.000 0.680 29 N CB -1.321 37.175 38.487 0.016 0.000 0.941 29 N HN 0.759 nan 8.380 nan 0.000 0.554 30 A N -0.592 122.233 122.820 0.007 0.000 2.572 30 A HA 0.873 5.193 4.320 0.000 0.000 0.295 30 A C -0.728 176.869 177.584 0.021 0.000 1.072 30 A CA -0.400 51.650 52.037 0.023 0.000 0.691 30 A CB 2.673 21.682 19.000 0.015 0.000 1.291 30 A HN 0.126 nan 8.150 nan 0.000 0.404 31 V N 0.302 120.240 119.914 0.040 0.000 3.178 31 V HA 0.622 4.742 4.120 0.000 0.000 0.302 31 V C -1.292 174.840 176.094 0.063 0.000 1.262 31 V CA -0.408 61.912 62.300 0.033 0.000 1.030 31 V CB 2.480 34.312 31.823 0.016 0.000 1.074 31 V HN 0.949 nan 8.190 nan 0.000 0.438 32 V N 4.678 124.621 119.914 0.048 0.000 2.531 32 V HA 0.586 4.706 4.120 0.000 0.000 0.301 32 V C -0.561 175.550 176.094 0.028 0.000 1.034 32 V CA -0.373 61.970 62.300 0.071 0.000 0.865 32 V CB 1.709 33.570 31.823 0.063 0.000 0.995 32 V HN 0.630 nan 8.190 nan 0.000 0.424 33 I N 3.272 123.863 120.570 0.034 0.000 2.493 33 I HA 0.551 4.721 4.170 0.000 0.000 0.298 33 I C -0.008 176.043 176.117 -0.110 0.000 0.998 33 I CA -0.280 60.964 61.300 -0.092 0.000 1.137 33 I CB 2.361 40.268 38.000 -0.155 0.000 1.310 33 I HN 0.482 nan 8.210 nan 0.000 0.445 34 T N 5.319 119.748 114.554 -0.209 0.000 2.786 34 T HA 0.463 4.813 4.350 0.000 0.000 0.283 34 T C -0.594 173.903 174.700 -0.339 0.000 0.992 34 T CA -0.326 61.672 62.100 -0.170 0.000 0.954 34 T CB 0.498 69.308 68.868 -0.097 0.000 0.934 34 T HN 0.098 nan 8.240 nan 0.000 0.440 35 F N 3.181 122.885 119.950 -0.409 0.000 2.404 35 F HA 0.283 4.810 4.527 0.000 0.000 0.358 35 F C 1.215 176.831 175.800 -0.306 0.000 1.120 35 F CA -0.596 57.113 58.000 -0.484 0.000 1.144 35 F CB 0.719 39.030 39.000 -1.147 0.000 1.133 35 F HN 0.436 nan 8.300 nan 0.000 0.495 36 E N 3.791 123.952 120.200 -0.065 0.000 2.248 36 E HA 0.191 4.541 4.350 0.000 0.000 0.272 36 E C -0.149 176.481 176.600 0.051 0.000 1.008 36 E CA -0.910 55.489 56.400 -0.002 0.000 0.856 36 E CB 0.881 30.571 29.700 -0.016 0.000 1.120 36 E HN 0.338 nan 8.360 nan 0.000 0.397 37 K N 1.681 122.127 120.400 0.076 0.000 3.540 37 K HA -0.194 4.126 4.320 0.000 0.000 0.274 37 K C -0.455 176.234 176.600 0.147 0.000 0.890 37 K CA 1.066 57.423 56.287 0.116 0.000 0.701 37 K CB -1.290 31.276 32.500 0.109 0.000 1.523 37 K HN 0.501 nan 8.250 nan 0.000 0.450 38 E N 0.543 120.836 120.200 0.155 0.000 2.416 38 E HA 0.519 4.869 4.350 0.000 0.000 0.273 38 E C 0.025 176.788 176.600 0.271 0.000 0.935 38 E CA -0.589 55.932 56.400 0.202 0.000 0.784 38 E CB 2.088 31.911 29.700 0.206 0.000 1.301 38 E HN 0.305 nan 8.360 nan 0.000 0.454 39 D N -1.951 118.578 120.400 0.214 0.000 3.236 39 D HA 0.179 4.819 4.640 0.000 0.000 0.325 39 D C 0.848 177.111 176.300 -0.061 0.000 1.352 39 D CA -0.428 53.613 54.000 0.068 0.000 0.979 39 D CB 0.146 40.986 40.800 0.067 0.000 1.410 39 D HN 0.301 nan 8.370 nan 0.000 0.588 40 H N -0.496 118.584 119.070 0.018 0.000 2.421 40 H HA -0.066 4.490 4.556 0.000 0.000 0.298 40 H C 1.368 176.580 175.328 -0.194 0.000 1.087 40 H CA 2.001 57.994 56.048 -0.093 0.000 1.330 40 H CB -0.348 29.430 29.762 0.026 0.000 1.388 40 H HN 0.412 nan 8.280 nan 0.000 0.526 41 T N 1.550 116.112 114.554 0.014 0.000 2.620 41 T HA -0.178 4.172 4.350 0.000 0.000 0.267 41 T C 2.090 176.714 174.700 -0.127 0.000 1.044 41 T CA 1.509 63.586 62.100 -0.039 0.000 1.161 41 T CB -0.292 68.571 68.868 -0.008 0.000 0.862 41 T HN 0.068 nan 8.240 nan 0.000 0.438 42 L N 0.333 121.463 121.223 -0.155 0.000 2.202 42 L HA 0.336 4.676 4.340 0.000 0.000 0.205 42 L C 2.593 179.205 176.870 -0.429 0.000 1.083 42 L CA 1.517 56.234 54.840 -0.205 0.000 0.790 42 L CB -1.319 40.690 42.059 -0.084 0.000 0.942 42 L HN 0.341 nan 8.230 nan 0.000 0.452 43 G N -0.879 107.486 108.800 -0.724 0.000 2.394 43 G HA2 -0.301 3.659 3.960 0.000 0.000 0.214 43 G HA3 -0.301 3.659 3.960 0.000 0.000 0.214 43 G C 1.458 175.500 174.900 -1.430 0.000 1.176 43 G CA 0.658 44.849 45.100 -1.515 0.000 0.786 43 G HN 0.404 nan 8.290 nan 0.000 0.533 44 N N -0.007 117.980 118.700 -1.188 0.000 2.348 44 N HA -0.085 4.655 4.740 0.000 0.000 0.185 44 N C 1.968 177.258 175.510 -0.365 0.000 1.019 44 N CA 0.863 53.521 53.050 -0.654 0.000 0.880 44 N CB -0.148 38.199 38.487 -0.234 0.000 0.965 44 N HN 0.319 nan 8.380 nan 0.000 0.437 45 L N -0.195 120.827 121.223 -0.334 0.000 2.084 45 L HA 0.070 4.410 4.340 0.000 0.000 0.202 45 L C 1.834 178.602 176.870 -0.170 0.000 1.074 45 L CA 1.164 55.889 54.840 -0.192 0.000 0.757 45 L CB -0.520 41.450 42.059 -0.148 0.000 0.918 45 L HN 0.028 nan 8.230 nan 0.000 0.444 46 I N -0.139 120.310 120.570 -0.202 0.000 2.099 46 I HA -0.251 3.919 4.170 0.000 0.000 0.239 46 I C 2.700 178.746 176.117 -0.117 0.000 1.066 46 I CA 1.236 62.459 61.300 -0.128 0.000 1.324 46 I CB -1.548 36.384 38.000 -0.114 0.000 1.037 46 I HN 0.398 nan 8.210 nan 0.000 0.401 47 R N 1.127 121.523 120.500 -0.173 0.000 2.113 47 R HA -0.203 4.137 4.340 0.000 0.000 0.244 47 R C 2.122 178.364 176.300 -0.096 0.000 1.142 47 R CA 2.167 58.193 56.100 -0.123 0.000 0.953 47 R CB -0.597 29.617 30.300 -0.143 0.000 0.860 47 R HN 0.445 nan 8.270 nan 0.000 0.438 48 A N 0.415 123.172 122.820 -0.105 0.000 2.067 48 A HA -0.052 4.268 4.320 0.000 0.000 0.217 48 A C 1.948 179.503 177.584 -0.048 0.000 1.156 48 A CA 0.773 52.770 52.037 -0.067 0.000 0.683 48 A CB -0.139 18.822 19.000 -0.065 0.000 0.808 48 A HN 0.231 nan 8.150 nan 0.000 0.455 49 E N 0.374 120.546 120.200 -0.046 0.000 2.047 49 E HA -0.130 4.220 4.350 0.000 0.000 0.191 49 E C 1.876 178.469 176.600 -0.012 0.000 0.987 49 E CA 0.861 57.246 56.400 -0.024 0.000 0.799 49 E CB -0.499 29.190 29.700 -0.018 0.000 0.752 49 E HN 0.648 nan 8.360 nan 0.000 0.449 50 L N 0.246 121.460 121.223 -0.016 0.000 2.369 50 L HA -0.209 4.131 4.340 0.000 0.000 0.220 50 L C 2.026 178.889 176.870 -0.011 0.000 1.119 50 L CA 0.612 55.447 54.840 -0.008 0.000 0.780 50 L CB -0.264 41.782 42.059 -0.023 0.000 0.906 50 L HN 0.048 nan 8.230 nan 0.000 0.442 51 L N -0.962 120.249 121.223 -0.021 0.000 2.741 51 L HA 0.145 4.485 4.340 0.000 0.000 0.237 51 L C 1.469 178.340 176.870 0.000 0.000 1.178 51 L CA 0.393 55.224 54.840 -0.015 0.000 0.973 51 L CB -0.283 41.756 42.059 -0.033 0.000 1.255 51 L HN 0.108 nan 8.230 nan 0.000 0.498 52 N N -0.808 117.896 118.700 0.007 0.000 2.402 52 N HA -0.043 4.697 4.740 0.000 0.000 0.174 52 N C 0.248 175.773 175.510 0.027 0.000 1.027 52 N CA 0.240 53.297 53.050 0.012 0.000 0.891 52 N CB 0.149 38.640 38.487 0.007 0.000 1.016 52 N HN 0.246 nan 8.380 nan 0.000 0.439 53 D N 1.254 121.680 120.400 0.042 0.000 2.426 53 D HA -0.021 4.619 4.640 0.000 0.000 0.261 53 D C 0.911 177.258 176.300 0.080 0.000 1.245 53 D CA 0.220 54.264 54.000 0.074 0.000 0.917 53 D CB 0.529 41.396 40.800 0.112 0.000 1.123 53 D HN 0.026 nan 8.370 nan 0.000 0.508 54 R N 2.611 123.153 120.500 0.070 0.000 2.235 54 R HA -0.048 4.292 4.340 0.000 0.000 0.213 54 R C 1.357 177.712 176.300 0.091 0.000 1.059 54 R CA 0.889 57.027 56.100 0.062 0.000 0.997 54 R CB 0.301 30.626 30.300 0.040 0.000 0.884 54 R HN 0.323 nan 8.270 nan 0.000 0.462 55 K N -0.327 120.162 120.400 0.149 0.000 2.444 55 K HA 0.096 4.416 4.320 0.000 0.000 0.193 55 K C -0.358 176.366 176.600 0.207 0.000 1.024 55 K CA 0.064 56.484 56.287 0.222 0.000 1.077 55 K CB 0.895 33.631 32.500 0.394 0.000 0.833 55 K HN -0.094 nan 8.250 nan 0.000 0.517 56 V N 2.374 122.372 119.914 0.140 0.000 2.408 56 V HA 0.059 4.179 4.120 0.000 0.000 0.267 56 V C 1.201 177.343 176.094 0.080 0.000 1.047 56 V CA 0.010 62.355 62.300 0.076 0.000 0.937 56 V CB 0.997 32.841 31.823 0.035 0.000 0.999 56 V HN 0.254 nan 8.190 nan 0.000 0.472 57 L N 4.318 125.598 121.223 0.095 0.000 2.168 57 L HA 0.304 4.644 4.340 0.000 0.000 0.203 57 L C 0.352 177.343 176.870 0.201 0.000 1.078 57 L CA 1.193 56.108 54.840 0.124 0.000 0.780 57 L CB 0.167 42.297 42.059 0.119 0.000 0.939 57 L HN 0.581 nan 8.230 nan 0.000 0.451 58 F N 0.034 119.994 119.950 0.017 0.000 2.615 58 F HA 0.654 5.181 4.527 -0.000 0.000 0.312 58 F C -1.206 174.609 175.800 0.026 0.000 1.119 58 F CA -0.844 57.168 58.000 0.021 0.000 0.979 58 F CB 1.351 40.362 39.000 0.019 0.000 1.266 58 F HN -0.228 nan 8.300 nan 0.000 0.444 59 A N 3.961 126.449 122.820 -0.554 0.000 2.520 59 A HA 1.001 5.321 4.320 0.000 0.000 0.298 59 A C -1.814 175.392 177.584 -0.630 0.000 1.051 59 A CA -0.085 51.648 52.037 -0.507 0.000 0.690 59 A CB 1.439 20.317 19.000 -0.203 0.000 1.281 59 A HN 1.880 nan 8.150 nan 0.000 0.402 60 A N 0.841 123.419 122.820 -0.404 0.000 2.589 60 A HA 0.836 5.156 4.320 0.000 0.000 0.296 60 A C -1.193 176.456 177.584 0.109 0.000 1.062 60 A CA -0.257 51.670 52.037 -0.183 0.000 0.686 60 A CB 0.864 19.713 19.000 -0.252 0.000 1.282 60 A HN 2.223 nan 8.150 nan 0.000 0.404 61 Y N 0.551 120.821 120.300 -0.049 0.000 2.638 61 Y HA 0.873 5.423 4.550 -0.000 0.000 0.339 61 Y C -0.887 175.021 175.900 0.014 0.000 1.084 61 Y CA -0.862 57.240 58.100 0.003 0.000 1.068 61 Y CB 1.812 40.196 38.460 -0.127 0.000 1.294 61 Y HN 0.885 nan 8.280 nan 0.000 0.480 62 K N 1.656 121.987 120.400 -0.116 0.000 2.598 62 K HA 0.527 4.847 4.320 0.000 0.000 0.271 62 K C -2.390 174.206 176.600 -0.007 0.000 0.947 62 K CA -0.879 55.252 56.287 -0.259 0.000 0.854 62 K CB 2.075 34.519 32.500 -0.094 0.000 1.401 62 K HN 0.957 nan 8.250 nan 0.000 0.415 63 V N 2.329 122.207 119.914 -0.060 0.000 2.347 63 V HA 0.220 4.340 4.120 0.000 0.000 0.280 63 V C 0.739 176.867 176.094 0.057 0.000 1.021 63 V CA -0.006 62.325 62.300 0.050 0.000 0.847 63 V CB 1.003 32.805 31.823 -0.035 0.000 0.990 63 V HN 0.935 nan 8.190 nan 0.000 0.444 64 E N 4.057 124.324 120.200 0.112 0.000 2.274 64 E HA 0.003 4.353 4.350 0.000 0.000 0.194 64 E C 0.044 176.730 176.600 0.144 0.000 0.996 64 E CA 0.890 57.357 56.400 0.112 0.000 0.840 64 E CB 0.201 29.984 29.700 0.138 0.000 0.772 64 E HN 0.897 nan 8.360 nan 0.000 0.491 65 H N -1.743 117.383 119.070 0.094 0.000 3.085 65 H HA 0.115 4.671 4.556 0.000 0.000 0.356 65 H C -2.373 172.925 175.328 -0.050 0.000 1.178 65 H CA -1.674 54.366 56.048 -0.013 0.000 1.214 65 H CB 2.147 31.921 29.762 0.021 0.000 1.881 65 H HN -0.245 nan 8.280 nan 0.000 0.538 66 P HA 0.028 nan 4.420 nan 0.000 0.245 66 P C 0.573 177.969 177.300 0.160 0.000 1.212 66 P CA 0.870 63.986 63.100 0.026 0.000 0.774 66 P CB 0.047 31.691 31.700 -0.095 0.000 0.999 67 F N -1.524 118.451 119.950 0.042 0.000 2.743 67 F HA 0.153 4.680 4.527 0.000 0.000 0.297 67 F C 0.717 176.275 175.800 -0.404 0.000 1.131 67 F CA -0.109 57.684 58.000 -0.346 0.000 1.426 67 F CB 0.225 38.677 39.000 -0.915 0.000 1.116 67 F HN -0.207 nan 8.300 nan 0.000 0.583 68 F N -0.533 119.567 119.950 0.250 0.000 2.546 68 F HA 0.562 5.089 4.527 -0.000 0.000 0.320 68 F C 0.164 176.035 175.800 0.119 0.000 1.076 68 F CA -1.415 56.666 58.000 0.136 0.000 0.928 68 F CB 1.131 40.188 39.000 0.094 0.000 1.189 68 F HN -0.376 nan 8.300 nan 0.000 0.465 69 A N 3.454 126.441 122.820 0.278 0.000 2.807 69 A HA 0.629 4.949 4.320 0.000 0.000 0.307 69 A C -0.126 177.566 177.584 0.181 0.000 1.532 69 A CA -0.389 51.769 52.037 0.202 0.000 1.215 69 A CB -0.557 18.541 19.000 0.163 0.000 1.127 69 A HN 0.861 nan 8.150 nan 0.000 0.543 70 R N 0.596 121.214 120.500 0.198 0.000 2.680 70 R HA 0.815 5.155 4.340 0.000 0.000 0.269 70 R C -1.086 175.356 176.300 0.236 0.000 1.026 70 R CA -0.708 55.486 56.100 0.156 0.000 0.889 70 R CB 1.153 31.510 30.300 0.096 0.000 1.241 70 R HN 0.659 nan 8.270 nan 0.000 0.463 71 F N -1.081 118.962 119.950 0.156 0.000 2.692 71 F HA 0.716 5.243 4.527 0.000 0.000 0.320 71 F C -1.498 174.432 175.800 0.216 0.000 1.123 71 F CA -1.265 56.833 58.000 0.164 0.000 0.961 71 F CB 1.918 41.019 39.000 0.168 0.000 1.383 71 F HN 0.425 nan 8.300 nan 0.000 0.483 72 K N 1.789 122.523 120.400 0.556 0.000 2.482 72 K HA 0.613 4.934 4.320 0.000 0.000 0.251 72 K C -1.929 174.975 176.600 0.507 0.000 0.936 72 K CA -0.665 55.836 56.287 0.356 0.000 0.791 72 K CB 2.756 35.388 32.500 0.221 0.000 1.213 72 K HN 0.743 nan 8.250 nan 0.000 0.428 73 L N 2.637 124.135 121.223 0.458 0.000 2.362 73 L HA 0.569 4.909 4.340 0.000 0.000 0.271 73 L C -0.942 176.086 176.870 0.264 0.000 1.002 73 L CA -0.887 54.189 54.840 0.393 0.000 0.818 73 L CB 1.913 44.262 42.059 0.484 0.000 1.298 73 L HN 0.591 nan 8.230 nan 0.000 0.420 74 R N 4.901 125.540 120.500 0.232 0.000 2.480 74 R HA 0.645 4.985 4.340 0.000 0.000 0.306 74 R C -1.607 174.835 176.300 0.235 0.000 0.958 74 R CA -0.576 55.680 56.100 0.259 0.000 0.861 74 R CB 1.257 31.802 30.300 0.409 0.000 1.171 74 R HN 0.465 nan 8.270 nan 0.000 0.445 75 I N 3.361 124.046 120.570 0.191 0.000 2.509 75 I HA 0.355 4.525 4.170 0.000 0.000 0.293 75 I C -0.612 175.601 176.117 0.161 0.000 1.020 75 I CA -0.684 60.701 61.300 0.142 0.000 1.088 75 I CB 1.698 39.728 38.000 0.051 0.000 1.267 75 I HN 0.730 nan 8.210 nan 0.000 0.430 76 Q N 4.005 123.923 119.800 0.197 0.000 2.337 76 Q HA 0.704 5.044 4.340 0.000 0.000 0.266 76 Q C -0.997 175.042 176.000 0.065 0.000 1.023 76 Q CA -0.427 55.453 55.803 0.130 0.000 0.829 76 Q CB 2.487 31.324 28.738 0.165 0.000 1.306 76 Q HN 0.884 nan 8.270 nan 0.000 0.449 77 T N -1.037 113.526 114.554 0.016 0.000 2.864 77 T HA 0.469 4.819 4.350 0.000 0.000 0.299 77 T C -0.232 174.499 174.700 0.052 0.000 1.166 77 T CA -0.831 61.272 62.100 0.004 0.000 1.007 77 T CB 1.233 70.008 68.868 -0.155 0.000 1.219 77 T HN 0.568 nan 8.240 nan 0.000 0.506 78 T N 1.087 115.704 114.554 0.106 0.000 2.908 78 T HA 0.089 4.439 4.350 0.000 0.000 0.325 78 T C 0.325 175.097 174.700 0.120 0.000 1.092 78 T CA -0.431 61.739 62.100 0.117 0.000 1.125 78 T CB 0.111 69.061 68.868 0.136 0.000 1.016 78 T HN 0.763 nan 8.240 nan 0.000 0.550 79 E N 0.796 121.046 120.200 0.083 0.000 2.351 79 E HA 0.276 4.626 4.350 0.000 0.000 0.266 79 E C 1.141 177.791 176.600 0.084 0.000 1.031 79 E CA 0.742 57.182 56.400 0.067 0.000 0.911 79 E CB -0.282 29.444 29.700 0.044 0.000 0.986 79 E HN 1.031 nan 8.360 nan 0.000 0.446 80 G N 4.233 113.089 108.800 0.093 0.000 2.205 80 G HA2 -0.256 3.704 3.960 0.000 0.000 0.180 80 G HA3 -0.256 3.704 3.960 0.000 0.000 0.180 80 G C -0.497 174.498 174.900 0.159 0.000 1.004 80 G CA -0.025 45.132 45.100 0.095 0.000 0.670 80 G HN 0.608 nan 8.290 nan 0.000 0.496 81 Y N 1.581 121.892 120.300 0.019 0.000 2.349 81 Y HA 0.515 5.065 4.550 0.000 0.000 0.324 81 Y C -0.874 175.040 175.900 0.025 0.000 1.005 81 Y CA -1.217 56.896 58.100 0.021 0.000 1.240 81 Y CB 1.433 39.907 38.460 0.023 0.000 1.117 81 Y HN 0.095 nan 8.280 nan 0.000 0.463 82 D N 8.531 129.010 120.400 0.130 0.000 2.389 82 D HA 0.084 4.724 4.640 0.000 0.000 0.247 82 D C -1.639 174.547 176.300 -0.190 0.000 1.128 82 D CA -2.066 51.925 54.000 -0.014 0.000 0.884 82 D CB 1.939 42.759 40.800 0.034 0.000 1.194 82 D HN 0.339 nan 8.370 nan 0.000 0.441 83 P HA -0.188 nan 4.420 nan 0.000 0.214 83 P C 0.780 178.016 177.300 -0.107 0.000 1.163 83 P CA 1.453 64.449 63.100 -0.174 0.000 0.883 83 P CB 0.242 31.890 31.700 -0.086 0.000 0.788 84 K N -0.527 119.844 120.400 -0.050 0.000 2.360 84 K HA -0.135 4.185 4.320 0.000 0.000 0.201 84 K C 1.697 178.292 176.600 -0.007 0.000 1.046 84 K CA 1.046 57.321 56.287 -0.020 0.000 0.940 84 K CB -0.442 32.054 32.500 -0.007 0.000 0.748 84 K HN 0.154 nan 8.250 nan 0.000 0.465 85 D N 0.456 120.848 120.400 -0.015 0.000 2.323 85 D HA 0.012 4.652 4.640 0.000 0.000 0.209 85 D C 1.581 177.927 176.300 0.075 0.000 0.973 85 D CA 0.498 54.546 54.000 0.080 0.000 0.874 85 D CB 0.276 41.205 40.800 0.214 0.000 0.930 85 D HN 0.210 nan 8.370 nan 0.000 0.521 86 A N 0.301 123.071 122.820 -0.083 0.000 2.123 86 A HA -0.016 4.304 4.320 0.000 0.000 0.214 86 A C 1.954 179.548 177.584 0.016 0.000 1.152 86 A CA 0.397 52.394 52.037 -0.067 0.000 0.728 86 A CB -0.058 18.758 19.000 -0.307 0.000 0.814 86 A HN 0.227 nan 8.150 nan 0.000 0.464 87 L N -0.878 120.355 121.223 0.016 0.000 2.298 87 L HA 0.170 4.510 4.340 0.000 0.000 0.209 87 L C 1.889 178.793 176.870 0.056 0.000 1.084 87 L CA 1.580 56.447 54.840 0.045 0.000 0.816 87 L CB -0.316 41.780 42.059 0.061 0.000 0.967 87 L HN 0.215 nan 8.230 nan 0.000 0.460 88 K N -0.182 120.251 120.400 0.054 0.000 2.057 88 K HA -0.081 4.239 4.320 0.000 0.000 0.207 88 K C 1.707 178.343 176.600 0.061 0.000 1.049 88 K CA 1.402 57.722 56.287 0.055 0.000 0.931 88 K CB -0.384 32.147 32.500 0.052 0.000 0.714 88 K HN 0.315 nan 8.250 nan 0.000 0.440 89 N N 0.875 119.625 118.700 0.083 0.000 2.289 89 N HA -0.115 4.625 4.740 0.000 0.000 0.184 89 N C 1.562 177.111 175.510 0.064 0.000 1.016 89 N CA 1.213 54.315 53.050 0.087 0.000 0.872 89 N CB -0.079 38.491 38.487 0.139 0.000 0.973 89 N HN 0.241 nan 8.380 nan 0.000 0.433 90 A N 0.119 122.973 122.820 0.058 0.000 1.887 90 A HA -0.001 4.319 4.320 0.000 0.000 0.212 90 A C 2.608 180.208 177.584 0.027 0.000 1.198 90 A CA 0.523 52.583 52.037 0.038 0.000 0.628 90 A CB -0.915 18.104 19.000 0.032 0.000 0.847 90 A HN 0.345 nan 8.150 nan 0.000 0.449 91 C N 0.088 119.409 119.300 0.034 0.000 2.363 91 C HA -0.205 4.255 4.460 0.000 0.000 0.274 91 C C 2.680 177.683 174.990 0.021 0.000 1.183 91 C CA 1.492 60.527 59.018 0.028 0.000 1.771 91 C CB -1.530 26.236 27.740 0.044 0.000 2.059 91 C HN 0.655 nan 8.230 nan 0.000 0.455 92 N N 1.248 119.964 118.700 0.027 0.000 2.064 92 N HA -0.159 4.581 4.740 0.000 0.000 0.200 92 N C 1.758 177.278 175.510 0.017 0.000 1.028 92 N CA 2.261 55.325 53.050 0.023 0.000 0.880 92 N CB -0.779 37.726 38.487 0.029 0.000 1.062 92 N HN 0.612 nan 8.380 nan 0.000 0.454 93 S N 0.339 116.050 115.700 0.018 0.000 2.440 93 S HA -0.065 4.405 4.470 0.000 0.000 0.238 93 S C 1.869 176.471 174.600 0.004 0.000 1.010 93 S CA 0.517 58.724 58.200 0.012 0.000 0.972 93 S CB -0.014 63.193 63.200 0.012 0.000 0.774 93 S HN 0.189 nan 8.310 nan 0.000 0.501 94 I N 1.968 122.539 120.570 0.002 0.000 2.206 94 I HA 0.028 4.198 4.170 0.000 0.000 0.239 94 I C 2.251 178.364 176.117 -0.006 0.000 1.078 94 I CA 0.441 61.736 61.300 -0.008 0.000 1.367 94 I CB -1.205 36.785 38.000 -0.015 0.000 1.078 94 I HN 0.250 nan 8.210 nan 0.000 0.413 95 I N 1.196 121.765 120.570 -0.001 0.000 2.236 95 I HA -0.376 3.794 4.170 0.000 0.000 0.249 95 I C 2.059 178.176 176.117 0.000 0.000 1.102 95 I CA 1.311 62.611 61.300 -0.000 0.000 1.365 95 I CB -0.365 37.639 38.000 0.006 0.000 1.051 95 I HN 0.343 nan 8.210 nan 0.000 0.420 96 N N 0.966 119.668 118.700 0.003 0.000 2.207 96 N HA -0.113 4.627 4.740 0.000 0.000 0.182 96 N C 1.622 177.135 175.510 0.004 0.000 1.020 96 N CA 1.146 54.199 53.050 0.006 0.000 0.858 96 N CB -0.133 38.359 38.487 0.008 0.000 0.991 96 N HN 0.406 nan 8.380 nan 0.000 0.427 97 K N 0.294 120.694 120.400 -0.000 0.000 2.418 97 K HA 0.167 4.487 4.320 0.000 0.000 0.195 97 K C 1.734 178.332 176.600 -0.005 0.000 1.035 97 K CA 0.295 56.581 56.287 -0.001 0.000 1.003 97 K CB 0.315 32.812 32.500 -0.005 0.000 0.793 97 K HN 0.106 nan 8.250 nan 0.000 0.494 98 L N -0.234 120.984 121.223 -0.008 0.000 2.200 98 L HA 0.074 4.414 4.340 0.000 0.000 0.200 98 L C 2.407 179.273 176.870 -0.005 0.000 1.072 98 L CA 0.741 55.572 54.840 -0.015 0.000 0.787 98 L CB -0.948 41.096 42.059 -0.024 0.000 0.957 98 L HN 0.280 nan 8.230 nan 0.000 0.459 99 G N 0.936 109.735 108.800 -0.000 0.000 2.917 99 G HA2 -0.468 3.492 3.960 0.000 0.000 0.249 99 G HA3 -0.468 3.492 3.960 0.000 0.000 0.249 99 G C 1.599 176.509 174.900 0.017 0.000 1.101 99 G CA 1.791 46.897 45.100 0.008 0.000 0.732 99 G HN 0.507 nan 8.290 nan 0.000 0.650 100 A N 0.049 122.879 122.820 0.016 0.000 1.841 100 A HA 0.152 4.472 4.320 0.000 0.000 0.214 100 A C 2.406 180.011 177.584 0.035 0.000 1.195 100 A CA 1.864 53.915 52.037 0.023 0.000 0.611 100 A CB -0.584 18.427 19.000 0.018 0.000 0.835 100 A HN 0.598 nan 8.150 nan 0.000 0.443 101 L N 0.464 121.704 121.223 0.028 0.000 2.129 101 L HA -0.184 4.156 4.340 0.000 0.000 0.212 101 L C 2.133 179.044 176.870 0.068 0.000 1.087 101 L CA 2.778 57.641 54.840 0.038 0.000 0.757 101 L CB -0.917 41.144 42.059 0.002 0.000 0.896 101 L HN 0.633 nan 8.230 nan 0.000 0.434 102 K N -1.363 119.066 120.400 0.048 0.000 2.217 102 K HA -0.114 4.206 4.320 0.000 0.000 0.202 102 K C 1.691 178.374 176.600 0.139 0.000 1.051 102 K CA 1.434 57.767 56.287 0.076 0.000 0.952 102 K CB 0.131 32.646 32.500 0.025 0.000 0.736 102 K HN 0.294 nan 8.250 nan 0.000 0.453 103 T N 1.229 115.841 114.554 0.096 0.000 2.671 103 T HA -0.053 4.297 4.350 0.000 0.000 0.250 103 T C 1.276 176.041 174.700 0.107 0.000 1.068 103 T CA 1.449 63.602 62.100 0.087 0.000 1.177 103 T CB -0.417 68.483 68.868 0.054 0.000 0.876 103 T HN 0.323 nan 8.240 nan 0.000 0.405 104 N N 0.754 119.512 118.700 0.098 0.000 2.396 104 N HA -0.094 4.646 4.740 0.000 0.000 0.191 104 N C 1.143 176.747 175.510 0.158 0.000 1.015 104 N CA 0.745 53.857 53.050 0.103 0.000 0.893 104 N CB -0.312 38.230 38.487 0.092 0.000 0.956 104 N HN 0.346 nan 8.380 nan 0.000 0.445 105 F N 0.922 120.888 119.950 0.027 0.000 2.188 105 F HA 0.149 4.676 4.527 0.000 0.000 0.289 105 F C 2.092 177.940 175.800 0.081 0.000 1.082 105 F CA 0.694 58.716 58.000 0.036 0.000 1.282 105 F CB -0.226 38.766 39.000 -0.013 0.000 1.060 105 F HN -0.052 nan 8.300 nan 0.000 0.493 106 E N -0.534 119.763 120.200 0.162 0.000 2.273 106 E HA -0.202 4.148 4.350 0.000 0.000 0.198 106 E C 1.878 178.505 176.600 0.046 0.000 1.002 106 E CA 1.599 58.051 56.400 0.087 0.000 0.828 106 E CB -0.049 29.727 29.700 0.127 0.000 0.747 106 E HN 0.386 nan 8.360 nan 0.000 0.491 107 T N 0.142 114.711 114.554 0.025 0.000 2.770 107 T HA -0.063 4.287 4.350 0.000 0.000 0.258 107 T C 1.427 176.117 174.700 -0.017 0.000 1.039 107 T CA 0.590 62.698 62.100 0.013 0.000 1.143 107 T CB -0.006 68.877 68.868 0.025 0.000 0.866 107 T HN 0.136 nan 8.240 nan 0.000 0.428 108 E N 0.067 120.240 120.200 -0.045 0.000 2.401 108 E HA -0.111 4.239 4.350 0.000 0.000 0.199 108 E C 1.666 178.221 176.600 -0.076 0.000 1.023 108 E CA 0.470 56.835 56.400 -0.058 0.000 0.859 108 E CB -0.019 29.666 29.700 -0.026 0.000 0.780 108 E HN 0.660 nan 8.360 nan 0.000 0.523 109 W N 1.141 122.243 121.300 -0.330 0.000 2.812 109 W HA 0.036 4.696 4.660 0.000 0.000 0.263 109 W C 1.105 177.518 176.519 -0.177 0.000 1.284 109 W CA 0.313 57.458 57.345 -0.334 0.000 1.430 109 W CB 0.298 29.442 29.460 -0.527 0.000 1.088 109 W HN 0.030 nan 8.180 nan 0.000 0.623 110 N N 1.135 119.719 118.700 -0.193 0.000 2.387 110 N HA -0.035 4.705 4.740 0.000 0.000 0.176 110 N C 1.618 177.010 175.510 -0.196 0.000 1.022 110 N CA 0.637 53.552 53.050 -0.224 0.000 0.883 110 N CB -0.675 37.748 38.487 -0.107 0.000 1.019 110 N HN 0.163 nan 8.380 nan 0.000 0.435 111 L N 1.062 122.204 121.223 -0.135 0.000 3.033 111 L HA -0.064 4.276 4.340 0.000 0.000 0.261 111 L C 0.037 176.819 176.870 -0.148 0.000 1.153 111 L CA 0.689 55.460 54.840 -0.115 0.000 0.888 111 L CB -0.910 41.105 42.059 -0.072 0.000 1.136 111 L HN 0.026 nan 8.230 nan 0.000 0.447 112 Q N 0.671 120.328 119.800 -0.238 0.000 2.325 112 Q HA 0.359 4.699 4.340 0.000 0.000 0.270 112 Q C -0.308 175.512 176.000 -0.300 0.000 1.020 112 Q CA -0.315 55.304 55.803 -0.306 0.000 0.785 112 Q CB 1.951 30.402 28.738 -0.478 0.000 1.259 112 Q HN 0.199 nan 8.270 nan 0.000 0.452 113 T N 0.781 115.208 114.554 -0.212 0.000 2.925 113 T HA 0.862 5.212 4.350 0.000 0.000 0.285 113 T C -0.086 174.514 174.700 -0.167 0.000 1.021 113 T CA -0.807 61.182 62.100 -0.186 0.000 1.042 113 T CB 0.914 69.710 68.868 -0.121 0.000 1.037 113 T HN 0.732 nan 8.240 nan 0.000 0.481 114 L N 0.000 121.134 121.223 -0.149 0.000 2.949 114 L HA 0.000 4.340 4.340 0.000 0.000 0.249 114 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 114 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502