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 3gtq_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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 1.461 120.143 118.700 -0.030 0.000 2.254 2 N HA 0.267 5.008 4.740 0.002 0.000 0.190 2 N C 0.393 175.863 175.510 -0.068 0.000 1.107 2 N CA 0.475 53.505 53.050 -0.035 0.000 0.869 2 N CB 0.950 39.426 38.487 -0.018 0.000 0.983 2 N HN 0.399 nan 8.380 nan 0.000 0.487 3 A N 2.874 125.646 122.820 -0.080 0.000 2.561 3 A HA 0.186 4.507 4.320 0.002 0.000 0.234 3 A C -1.924 175.575 177.584 -0.142 0.000 1.055 3 A CA -0.441 51.524 52.037 -0.120 0.000 0.756 3 A CB -0.250 18.691 19.000 -0.098 0.000 0.986 3 A HN 0.079 nan 8.150 nan 0.000 0.505 4 P HA 0.278 nan 4.420 nan 0.000 0.288 4 P C -0.759 176.398 177.300 -0.239 0.000 1.267 4 P CA -0.621 62.357 63.100 -0.204 0.000 0.815 4 P CB 0.799 32.363 31.700 -0.228 0.000 0.989 5 D N 1.923 122.126 120.400 -0.329 0.000 2.423 5 D HA 0.002 4.643 4.640 0.002 0.000 0.238 5 D C 1.351 177.384 176.300 -0.446 0.000 1.142 5 D CA 0.018 53.739 54.000 -0.464 0.000 0.884 5 D CB 1.034 41.333 40.800 -0.835 0.000 1.199 5 D HN 0.180 nan 8.370 nan 0.000 0.438 6 R N 2.093 122.437 120.500 -0.260 0.000 2.307 6 R HA -0.066 4.275 4.340 0.002 0.000 0.199 6 R C 1.564 177.908 176.300 0.075 0.000 1.000 6 R CA 0.343 56.406 56.100 -0.062 0.000 1.023 6 R CB -0.260 30.061 30.300 0.036 0.000 0.908 6 R HN 0.507 nan 8.270 nan 0.000 0.473 7 F N -0.600 119.361 119.950 0.018 0.000 2.776 7 F HA 0.289 4.815 4.527 -0.002 0.000 0.300 7 F C 1.032 176.560 175.800 -0.453 0.000 1.116 7 F CA -0.436 57.448 58.000 -0.194 0.000 1.375 7 F CB -0.342 38.536 39.000 -0.204 0.000 1.109 7 F HN -0.169 nan 8.300 nan 0.000 0.585 8 E N 0.940 120.921 120.200 -0.365 0.000 2.461 8 E HA 0.087 4.438 4.350 0.002 0.000 0.196 8 E C 1.303 177.867 176.600 -0.060 0.000 1.129 8 E CA 0.088 56.368 56.400 -0.199 0.000 0.902 8 E CB -0.282 29.278 29.700 -0.233 0.000 0.963 8 E HN 0.564 nan 8.360 nan 0.000 0.503 9 L N -0.463 120.763 121.223 0.004 0.000 2.640 9 L HA 0.172 4.513 4.340 0.002 0.000 0.230 9 L C 0.723 177.821 176.870 0.379 0.000 1.123 9 L CA 0.073 55.045 54.840 0.220 0.000 0.900 9 L CB 0.206 42.450 42.059 0.309 0.000 1.146 9 L HN 0.285 nan 8.230 nan 0.000 0.484 10 F N -4.777 115.247 119.950 0.123 0.000 2.841 10 F HA 0.273 4.802 4.527 0.003 0.000 0.410 10 F C -0.042 175.824 175.800 0.111 0.000 0.898 10 F CA -0.821 57.246 58.000 0.112 0.000 0.967 10 F CB 0.011 39.067 39.000 0.093 0.000 1.227 10 F HN -0.291 nan 8.300 nan 0.000 0.570 11 L N 2.825 123.720 121.223 -0.546 0.000 2.436 11 L HA 0.456 4.797 4.340 0.002 0.000 0.265 11 L C -0.062 176.767 176.870 -0.068 0.000 1.168 11 L CA -0.239 54.456 54.840 -0.242 0.000 0.815 11 L CB 0.832 42.729 42.059 -0.271 0.000 1.109 11 L HN 0.106 nan 8.230 nan 0.000 0.462 12 L N 0.779 121.989 121.223 -0.021 0.000 2.400 12 L HA 0.640 4.981 4.340 0.002 0.000 0.264 12 L C 0.973 177.846 176.870 0.004 0.000 1.061 12 L CA 0.163 55.005 54.840 0.002 0.000 0.799 12 L CB 0.772 42.834 42.059 0.005 0.000 1.240 12 L HN 0.660 nan 8.230 nan 0.000 0.461 13 G N -0.840 107.964 108.800 0.007 0.000 3.226 13 G HA2 0.327 4.288 3.960 0.002 0.000 0.190 13 G HA3 0.327 4.288 3.960 0.002 0.000 0.190 13 G C -0.807 174.093 174.900 0.000 0.000 1.988 13 G CA 0.003 45.110 45.100 0.012 0.000 0.859 13 G HN 0.520 nan 8.290 nan 0.000 0.631 14 E N -0.942 119.255 120.200 -0.005 0.000 2.246 14 E HA 0.465 4.816 4.350 0.002 0.000 0.266 14 E C 0.050 176.641 176.600 -0.015 0.000 0.880 14 E CA -0.185 56.209 56.400 -0.010 0.000 0.762 14 E CB 1.296 30.992 29.700 -0.007 0.000 1.180 14 E HN 0.937 nan 8.360 nan 0.000 0.416 15 G N 3.684 112.474 108.800 -0.016 0.000 2.366 15 G HA2 -0.302 3.659 3.960 0.002 0.000 0.299 15 G HA3 -0.302 3.659 3.960 0.002 0.000 0.299 15 G C -0.288 174.597 174.900 -0.024 0.000 1.020 15 G CA 0.738 45.826 45.100 -0.020 0.000 1.026 15 G HN 0.530 nan 8.290 nan 0.000 0.512 16 E N 0.345 120.531 120.200 -0.023 0.000 2.402 16 E HA 0.378 4.729 4.350 0.002 0.000 0.244 16 E C 0.234 176.819 176.600 -0.026 0.000 0.945 16 E CA -0.138 56.247 56.400 -0.026 0.000 0.774 16 E CB 0.973 30.661 29.700 -0.020 0.000 1.296 16 E HN 0.473 nan 8.360 nan 0.000 0.414 17 S N 1.622 117.300 115.700 -0.036 0.000 2.632 17 S HA 0.241 4.712 4.470 0.002 0.000 0.271 17 S C 0.921 175.488 174.600 -0.055 0.000 1.260 17 S CA -0.838 57.337 58.200 -0.041 0.000 1.010 17 S CB 2.080 65.251 63.200 -0.049 0.000 0.965 17 S HN 0.414 nan 8.310 nan 0.000 0.534 18 K N 0.366 120.734 120.400 -0.054 0.000 2.525 18 K HA 0.243 4.564 4.320 0.002 0.000 0.192 18 K C -0.525 175.977 176.600 -0.164 0.000 1.029 18 K CA 0.315 56.568 56.287 -0.058 0.000 1.029 18 K CB -0.245 32.249 32.500 -0.010 0.000 0.814 18 K HN 0.650 nan 8.250 nan 0.000 0.503 19 L N 1.507 122.614 121.223 -0.193 0.000 2.476 19 L HA 0.315 4.656 4.340 0.002 0.000 0.269 19 L C -0.896 175.846 176.870 -0.213 0.000 0.965 19 L CA -0.589 54.065 54.840 -0.311 0.000 0.845 19 L CB 2.244 44.098 42.059 -0.343 0.000 1.259 19 L HN -0.145 nan 8.230 nan 0.000 0.403 20 K N 2.897 123.168 120.400 -0.215 0.000 2.138 20 K HA 0.600 4.921 4.320 0.002 0.000 0.263 20 K C -1.350 175.162 176.600 -0.146 0.000 0.965 20 K CA -0.730 55.472 56.287 -0.142 0.000 0.868 20 K CB 2.418 34.858 32.500 -0.100 0.000 1.083 20 K HN 0.387 nan 8.250 nan 0.000 0.443 21 I N 2.351 122.861 120.570 -0.099 0.000 2.509 21 I HA 0.327 4.498 4.170 0.002 0.000 0.293 21 I C -1.371 174.721 176.117 -0.042 0.000 1.020 21 I CA -0.137 61.118 61.300 -0.074 0.000 1.088 21 I CB 1.706 39.665 38.000 -0.068 0.000 1.267 21 I HN 0.549 nan 8.210 nan 0.000 0.430 22 D N 7.308 127.693 120.400 -0.025 0.000 2.803 22 D HA 0.338 4.979 4.640 0.002 0.000 0.218 22 D C -2.804 173.499 176.300 0.005 0.000 1.245 22 D CA -0.832 53.162 54.000 -0.010 0.000 0.821 22 D CB 2.743 43.538 40.800 -0.009 0.000 1.626 22 D HN 0.124 nan 8.370 nan 0.000 0.487 23 P HA 0.154 nan 4.420 nan 0.000 0.287 23 P C -0.413 176.900 177.300 0.021 0.000 1.281 23 P CA -0.385 62.725 63.100 0.017 0.000 0.781 23 P CB 0.880 32.588 31.700 0.013 0.000 0.903 24 D N 2.192 122.612 120.400 0.032 0.000 2.425 24 D HA -0.014 4.627 4.640 0.002 0.000 0.247 24 D C 1.097 177.412 176.300 0.025 0.000 1.147 24 D CA 0.417 54.438 54.000 0.036 0.000 0.879 24 D CB 1.100 41.934 40.800 0.056 0.000 1.179 24 D HN 0.352 nan 8.370 nan 0.000 0.456 25 T N 2.017 116.582 114.554 0.019 0.000 2.812 25 T HA -0.105 4.246 4.350 0.002 0.000 0.264 25 T C 1.599 176.303 174.700 0.007 0.000 1.042 25 T CA 0.520 62.627 62.100 0.011 0.000 1.140 25 T CB 0.119 68.992 68.868 0.008 0.000 0.870 25 T HN 0.275 nan 8.240 nan 0.000 0.445 26 K N 2.404 122.807 120.400 0.006 0.000 2.026 26 K HA 0.254 4.576 4.320 0.002 0.000 0.208 26 K C 1.328 177.922 176.600 -0.009 0.000 1.048 26 K CA 1.131 57.415 56.287 -0.005 0.000 0.929 26 K CB -0.722 31.770 32.500 -0.013 0.000 0.713 26 K HN 0.605 nan 8.250 nan 0.000 0.439 27 A N 2.374 125.193 122.820 -0.003 0.000 2.337 27 A HA 0.536 4.857 4.320 0.002 0.000 0.331 27 A C -2.482 175.108 177.584 0.010 0.000 1.137 27 A CA -1.612 50.423 52.037 -0.004 0.000 0.807 27 A CB 1.011 20.005 19.000 -0.011 0.000 1.250 27 A HN -0.060 nan 8.150 nan 0.000 0.468 28 P HA 0.145 nan 4.420 nan 0.000 0.276 28 P C -0.114 177.201 177.300 0.026 0.000 1.244 28 P CA -0.334 62.776 63.100 0.017 0.000 0.801 28 P CB 0.492 32.200 31.700 0.013 0.000 1.006 29 N N -0.908 117.809 118.700 0.030 0.000 2.725 29 N HA -0.192 4.549 4.740 0.002 0.000 0.251 29 N C -0.965 174.571 175.510 0.043 0.000 1.031 29 N CA 0.406 53.479 53.050 0.037 0.000 0.720 29 N CB -1.000 37.510 38.487 0.038 0.000 0.930 29 N HN 0.660 nan 8.380 nan 0.000 0.543 30 A N 0.184 123.031 122.820 0.045 0.000 2.386 30 A HA 0.778 5.100 4.320 0.002 0.000 0.311 30 A C -0.449 177.169 177.584 0.056 0.000 1.068 30 A CA -0.397 51.677 52.037 0.061 0.000 0.743 30 A CB 2.401 21.441 19.000 0.066 0.000 1.258 30 A HN 0.089 nan 8.150 nan 0.000 0.429 31 V N 1.715 121.668 119.914 0.066 0.000 2.777 31 V HA 0.547 4.668 4.120 0.002 0.000 0.306 31 V C -0.972 175.158 176.094 0.061 0.000 1.112 31 V CA -0.526 61.804 62.300 0.050 0.000 0.917 31 V CB 1.975 33.822 31.823 0.040 0.000 1.018 31 V HN 1.184 nan 8.190 nan 0.000 0.426 32 V N 7.127 127.069 119.914 0.047 0.000 2.325 32 V HA 0.613 4.734 4.120 0.002 0.000 0.280 32 V C -0.488 175.620 176.094 0.023 0.000 1.016 32 V CA -0.202 62.130 62.300 0.053 0.000 0.818 32 V CB 1.039 32.896 31.823 0.058 0.000 1.019 32 V HN 0.700 nan 8.190 nan 0.000 0.434 33 I N 5.898 126.487 120.570 0.031 0.000 2.315 33 I HA 0.390 4.561 4.170 0.002 0.000 0.291 33 I C 0.457 176.543 176.117 -0.051 0.000 1.006 33 I CA -0.143 61.127 61.300 -0.051 0.000 1.265 33 I CB 1.527 39.477 38.000 -0.084 0.000 1.387 33 I HN 0.441 nan 8.210 nan 0.000 0.475 34 T N 6.321 120.791 114.554 -0.139 0.000 2.771 34 T HA 0.420 4.771 4.350 0.002 0.000 0.291 34 T C -0.412 174.132 174.700 -0.259 0.000 0.954 34 T CA -0.134 61.900 62.100 -0.111 0.000 1.045 34 T CB 0.244 69.067 68.868 -0.074 0.000 0.917 34 T HN 0.132 nan 8.240 nan 0.000 0.484 35 F N 3.012 122.726 119.950 -0.393 0.000 2.334 35 F HA 0.306 4.834 4.527 0.001 0.000 0.367 35 F C 1.011 176.705 175.800 -0.177 0.000 1.115 35 F CA -1.054 56.715 58.000 -0.384 0.000 1.116 35 F CB 0.748 39.229 39.000 -0.865 0.000 1.230 35 F HN 0.387 nan 8.300 nan 0.000 0.484 36 E N 3.834 124.048 120.200 0.024 0.000 2.404 36 E HA 0.058 4.409 4.350 0.002 0.000 0.261 36 E C 0.278 176.963 176.600 0.143 0.000 1.074 36 E CA -0.135 56.305 56.400 0.068 0.000 0.917 36 E CB 0.463 30.177 29.700 0.023 0.000 0.965 36 E HN 0.342 nan 8.360 nan 0.000 0.433 37 K N 1.413 121.908 120.400 0.158 0.000 3.311 37 K HA -0.210 4.111 4.320 0.002 0.000 0.270 37 K C -0.117 176.631 176.600 0.248 0.000 0.927 37 K CA 0.946 57.345 56.287 0.186 0.000 0.706 37 K CB -1.294 31.288 32.500 0.138 0.000 1.418 37 K HN 0.460 nan 8.250 nan 0.000 0.459 38 E N -0.116 120.271 120.200 0.311 0.000 2.449 38 E HA 0.477 4.828 4.350 0.002 0.000 0.278 38 E C -0.121 176.723 176.600 0.407 0.000 1.059 38 E CA -0.383 56.239 56.400 0.370 0.000 0.854 38 E CB 1.792 31.807 29.700 0.526 0.000 1.465 38 E HN 0.272 nan 8.360 nan 0.000 0.462 39 D N -1.741 118.763 120.400 0.174 0.000 3.948 39 D HA 0.118 4.759 4.640 0.002 0.000 0.338 39 D C 0.742 176.740 176.300 -0.505 0.000 1.541 39 D CA -0.246 53.703 54.000 -0.085 0.000 0.973 39 D CB -0.401 40.469 40.800 0.116 0.000 1.449 39 D HN 0.383 nan 8.370 nan 0.000 0.624 40 H N -0.569 118.373 119.070 -0.213 0.000 2.421 40 H HA 0.044 4.601 4.556 0.002 0.000 0.298 40 H C 1.563 176.723 175.328 -0.280 0.000 1.087 40 H CA 2.235 58.151 56.048 -0.221 0.000 1.330 40 H CB -0.521 29.227 29.762 -0.023 0.000 1.388 40 H HN 0.340 nan 8.280 nan 0.000 0.526 41 T N 0.717 115.228 114.554 -0.072 0.000 2.751 41 T HA -0.175 4.176 4.350 0.002 0.000 0.268 41 T C 1.369 175.961 174.700 -0.180 0.000 1.045 41 T CA 1.827 63.870 62.100 -0.095 0.000 1.142 41 T CB -0.193 68.647 68.868 -0.046 0.000 0.851 41 T HN 0.530 nan 8.240 nan 0.000 0.474 42 L N -2.590 118.444 121.223 -0.315 0.000 3.483 42 L HA 0.633 4.974 4.340 0.002 0.000 0.327 42 L C 1.212 177.682 176.870 -0.667 0.000 1.318 42 L CA -0.212 54.417 54.840 -0.351 0.000 0.979 42 L CB 0.060 42.024 42.059 -0.159 0.000 1.404 42 L HN 0.065 nan 8.230 nan 0.000 0.615 43 G N 0.710 108.815 108.800 -1.159 0.000 2.564 43 G HA2 -0.143 3.818 3.960 0.002 0.000 0.212 43 G HA3 -0.143 3.818 3.960 0.002 0.000 0.212 43 G C 0.974 174.923 174.900 -1.584 0.000 1.199 43 G CA 0.830 44.871 45.100 -1.765 0.000 0.832 43 G HN 0.396 nan 8.290 nan 0.000 0.565 44 N N 0.139 117.812 118.700 -1.713 0.000 2.133 44 N HA -0.155 4.586 4.740 0.002 0.000 0.193 44 N C 2.054 177.298 175.510 -0.444 0.000 1.012 44 N CA 1.373 53.928 53.050 -0.825 0.000 0.871 44 N CB -0.301 38.028 38.487 -0.264 0.000 1.011 44 N HN 0.226 nan 8.380 nan 0.000 0.435 45 L N 0.726 121.712 121.223 -0.396 0.000 1.943 45 L HA -0.045 4.296 4.340 0.002 0.000 0.215 45 L C 2.047 178.799 176.870 -0.196 0.000 1.074 45 L CA 1.667 56.367 54.840 -0.234 0.000 0.759 45 L CB -0.991 40.953 42.059 -0.192 0.000 0.888 45 L HN 0.305 nan 8.230 nan 0.000 0.433 46 I N -0.669 119.777 120.570 -0.207 0.000 2.194 46 I HA -0.340 3.831 4.170 0.002 0.000 0.246 46 I C 2.745 178.792 176.117 -0.117 0.000 1.093 46 I CA 1.618 62.847 61.300 -0.119 0.000 1.355 46 I CB -0.616 37.345 38.000 -0.065 0.000 1.046 46 I HN 0.364 nan 8.210 nan 0.000 0.413 47 R N 1.440 121.829 120.500 -0.186 0.000 2.070 47 R HA -0.191 4.150 4.340 0.002 0.000 0.233 47 R C 2.393 178.641 176.300 -0.086 0.000 1.137 47 R CA 1.877 57.903 56.100 -0.123 0.000 0.945 47 R CB -0.329 29.910 30.300 -0.101 0.000 0.845 47 R HN 0.383 nan 8.270 nan 0.000 0.430 48 A N 0.925 123.693 122.820 -0.087 0.000 1.969 48 A HA -0.105 4.216 4.320 0.002 0.000 0.218 48 A C 1.853 179.410 177.584 -0.045 0.000 1.169 48 A CA 1.199 53.204 52.037 -0.053 0.000 0.635 48 A CB -0.242 18.730 19.000 -0.046 0.000 0.810 48 A HN 0.369 nan 8.150 nan 0.000 0.445 49 E N -0.697 119.470 120.200 -0.054 0.000 2.285 49 E HA 0.009 4.360 4.350 0.002 0.000 0.194 49 E C 0.926 177.512 176.600 -0.024 0.000 0.997 49 E CA 0.248 56.627 56.400 -0.034 0.000 0.845 49 E CB -0.046 29.634 29.700 -0.034 0.000 0.782 49 E HN 0.591 nan 8.360 nan 0.000 0.491 50 L N 1.224 122.426 121.223 -0.035 0.000 2.968 50 L HA 0.064 4.405 4.340 0.002 0.000 0.235 50 L C 0.826 177.670 176.870 -0.043 0.000 1.323 50 L CA 0.044 54.864 54.840 -0.032 0.000 1.159 50 L CB 0.121 42.158 42.059 -0.036 0.000 1.523 50 L HN 0.016 nan 8.230 nan 0.000 0.468 51 L N -1.418 119.787 121.223 -0.030 0.000 3.195 51 L HA 0.208 4.549 4.340 0.002 0.000 0.290 51 L C 1.609 178.472 176.870 -0.011 0.000 1.092 51 L CA 0.418 55.243 54.840 -0.025 0.000 1.094 51 L CB 0.180 42.224 42.059 -0.025 0.000 1.743 51 L HN 0.155 nan 8.230 nan 0.000 0.579 52 N N 0.025 118.720 118.700 -0.007 0.000 2.409 52 N HA -0.063 4.678 4.740 0.002 0.000 0.179 52 N C 0.141 175.657 175.510 0.009 0.000 1.032 52 N CA 0.423 53.475 53.050 0.003 0.000 0.898 52 N CB -0.277 38.212 38.487 0.004 0.000 0.971 52 N HN 0.314 nan 8.380 nan 0.000 0.441 53 D N 0.737 121.141 120.400 0.007 0.000 2.371 53 D HA 0.084 4.725 4.640 0.002 0.000 0.256 53 D C 0.924 177.226 176.300 0.003 0.000 1.193 53 D CA -0.029 53.982 54.000 0.018 0.000 0.881 53 D CB 0.719 41.530 40.800 0.018 0.000 1.143 53 D HN -0.059 nan 8.370 nan 0.000 0.473 54 R N 2.537 123.049 120.500 0.021 0.000 2.235 54 R HA -0.001 4.340 4.340 0.002 0.000 0.213 54 R C 1.046 177.347 176.300 0.002 0.000 1.059 54 R CA 0.609 56.718 56.100 0.016 0.000 0.997 54 R CB 0.257 30.575 30.300 0.029 0.000 0.884 54 R HN 0.343 nan 8.270 nan 0.000 0.462 55 K N 0.889 121.281 120.400 -0.012 0.000 2.522 55 K HA 0.043 4.364 4.320 0.002 0.000 0.194 55 K C 0.327 176.806 176.600 -0.201 0.000 1.026 55 K CA 0.236 56.483 56.287 -0.066 0.000 1.119 55 K CB 0.308 32.816 32.500 0.014 0.000 0.856 55 K HN 0.075 nan 8.250 nan 0.000 0.513 56 V N -1.711 118.123 119.914 -0.135 0.000 2.459 56 V HA 0.299 4.420 4.120 0.002 0.000 0.295 56 V C 1.049 177.126 176.094 -0.029 0.000 1.029 56 V CA -0.757 61.472 62.300 -0.119 0.000 0.874 56 V CB 1.308 33.060 31.823 -0.117 0.000 0.985 56 V HN -0.030 nan 8.190 nan 0.000 0.438 57 L N 3.260 124.488 121.223 0.008 0.000 2.084 57 L HA 0.380 4.721 4.340 0.002 0.000 0.202 57 L C 0.604 177.575 176.870 0.169 0.000 1.074 57 L CA 1.229 56.112 54.840 0.072 0.000 0.757 57 L CB -0.080 42.022 42.059 0.071 0.000 0.918 57 L HN 0.629 nan 8.230 nan 0.000 0.444 58 F N 0.102 120.039 119.950 -0.022 0.000 2.565 58 F HA 0.710 5.238 4.527 0.002 0.000 0.313 58 F C -1.057 174.747 175.800 0.006 0.000 1.091 58 F CA -1.248 56.751 58.000 -0.003 0.000 0.915 58 F CB 1.810 40.813 39.000 0.004 0.000 1.208 58 F HN -0.154 nan 8.300 nan 0.000 0.453 59 A N 3.939 126.257 122.820 -0.838 0.000 2.513 59 A HA 0.827 5.148 4.320 0.002 0.000 0.285 59 A C -1.879 175.316 177.584 -0.649 0.000 1.047 59 A CA 0.117 51.804 52.037 -0.583 0.000 0.864 59 A CB 0.407 19.265 19.000 -0.237 0.000 1.373 59 A HN 1.668 nan 8.150 nan 0.000 0.403 60 A N 1.695 124.187 122.820 -0.546 0.000 2.539 60 A HA 0.944 5.265 4.320 0.002 0.000 0.296 60 A C -0.996 176.626 177.584 0.063 0.000 1.073 60 A CA -0.451 51.455 52.037 -0.217 0.000 0.700 60 A CB 1.069 19.927 19.000 -0.237 0.000 1.296 60 A HN 2.038 nan 8.150 nan 0.000 0.405 61 Y N 0.026 120.299 120.300 -0.045 0.000 2.633 61 Y HA 0.854 5.404 4.550 0.001 0.000 0.339 61 Y C -0.672 175.252 175.900 0.041 0.000 1.045 61 Y CA -1.010 57.114 58.100 0.040 0.000 1.098 61 Y CB 1.892 40.385 38.460 0.055 0.000 1.296 61 Y HN 0.813 nan 8.280 nan 0.000 0.494 62 K N 1.020 121.330 120.400 -0.150 0.000 2.579 62 K HA 0.477 4.798 4.320 0.002 0.000 0.257 62 K C -1.972 174.614 176.600 -0.024 0.000 0.950 62 K CA -0.897 55.251 56.287 -0.233 0.000 0.862 62 K CB 1.724 34.165 32.500 -0.098 0.000 1.317 62 K HN 0.918 nan 8.250 nan 0.000 0.436 63 V N 0.708 120.579 119.914 -0.073 0.000 2.338 63 V HA 0.203 4.324 4.120 0.002 0.000 0.255 63 V C 1.170 177.330 176.094 0.109 0.000 1.082 63 V CA -0.070 62.276 62.300 0.076 0.000 0.951 63 V CB 0.691 32.564 31.823 0.083 0.000 1.102 63 V HN 1.031 nan 8.190 nan 0.000 0.489 64 E N 2.988 123.272 120.200 0.139 0.000 2.136 64 E HA -0.204 4.147 4.350 0.002 0.000 0.202 64 E C 0.625 177.322 176.600 0.162 0.000 1.019 64 E CA 2.299 58.779 56.400 0.133 0.000 0.819 64 E CB -0.027 29.770 29.700 0.160 0.000 0.739 64 E HN 0.981 nan 8.360 nan 0.000 0.458 65 H N -2.817 116.339 119.070 0.143 0.000 3.042 65 H HA 0.189 4.746 4.556 0.003 0.000 0.345 65 H C -2.368 173.030 175.328 0.117 0.000 1.052 65 H CA -2.069 54.034 56.048 0.092 0.000 1.311 65 H CB 1.914 31.735 29.762 0.100 0.000 1.810 65 H HN -0.137 nan 8.280 nan 0.000 0.505 66 P HA -0.003 nan 4.420 nan 0.000 0.259 66 P C 0.391 177.851 177.300 0.266 0.000 1.307 66 P CA 0.742 64.016 63.100 0.289 0.000 0.768 66 P CB -0.321 31.512 31.700 0.221 0.000 1.199 67 F N -1.100 118.702 119.950 -0.247 0.000 2.234 67 F HA 0.085 4.614 4.527 0.003 0.000 0.296 67 F C 0.809 176.090 175.800 -0.865 0.000 1.089 67 F CA 0.309 57.810 58.000 -0.831 0.000 1.343 67 F CB 0.236 38.218 39.000 -1.697 0.000 1.040 67 F HN -0.178 nan 8.300 nan 0.000 0.498 68 F N -0.777 119.272 119.950 0.165 0.000 2.551 68 F HA 0.553 5.080 4.527 0.001 0.000 0.316 68 F C 0.048 175.931 175.800 0.139 0.000 1.089 68 F CA -1.481 56.578 58.000 0.098 0.000 0.915 68 F CB 1.024 40.074 39.000 0.084 0.000 1.186 68 F HN -0.363 nan 8.300 nan 0.000 0.456 69 A N 3.584 126.579 122.820 0.292 0.000 2.539 69 A HA 0.667 4.988 4.320 0.002 0.000 0.306 69 A C -0.169 177.580 177.584 0.276 0.000 1.392 69 A CA -0.424 51.773 52.037 0.265 0.000 1.060 69 A CB -0.490 18.649 19.000 0.232 0.000 1.134 69 A HN 0.855 nan 8.150 nan 0.000 0.542 70 R N 1.622 122.301 120.500 0.299 0.000 2.603 70 R HA 0.546 4.887 4.340 0.002 0.000 0.280 70 R C -1.299 175.173 176.300 0.288 0.000 1.185 70 R CA -0.612 55.636 56.100 0.248 0.000 1.039 70 R CB 0.277 30.676 30.300 0.166 0.000 1.247 70 R HN 0.626 nan 8.270 nan 0.000 0.413 71 F N 0.006 120.041 119.950 0.141 0.000 2.522 71 F HA 0.682 5.210 4.527 0.001 0.000 0.324 71 F C -0.792 175.120 175.800 0.188 0.000 1.077 71 F CA -1.260 56.802 58.000 0.103 0.000 0.944 71 F CB 2.105 41.129 39.000 0.040 0.000 1.175 71 F HN 0.298 nan 8.300 nan 0.000 0.468 72 K N 3.692 124.208 120.400 0.193 0.000 2.316 72 K HA 0.432 4.753 4.320 0.002 0.000 0.267 72 K C -1.431 175.300 176.600 0.219 0.000 1.025 72 K CA -0.816 55.555 56.287 0.140 0.000 0.896 72 K CB 1.578 34.141 32.500 0.105 0.000 1.124 72 K HN 0.614 nan 8.250 nan 0.000 0.451 73 L N 4.083 125.448 121.223 0.237 0.000 2.260 73 L HA 0.280 4.621 4.340 0.002 0.000 0.289 73 L C -0.365 176.590 176.870 0.143 0.000 1.057 73 L CA 0.098 55.077 54.840 0.232 0.000 0.811 73 L CB 0.473 42.709 42.059 0.296 0.000 1.184 73 L HN 0.501 nan 8.230 nan 0.000 0.429 74 R N 5.677 126.229 120.500 0.088 0.000 2.393 74 R HA 0.703 5.044 4.340 0.002 0.000 0.310 74 R C -1.433 174.871 176.300 0.007 0.000 0.968 74 R CA -0.608 55.541 56.100 0.082 0.000 0.867 74 R CB 0.844 31.239 30.300 0.158 0.000 1.124 74 R HN 0.725 nan 8.270 nan 0.000 0.450 75 I N 3.950 124.555 120.570 0.057 0.000 2.512 75 I HA 0.209 4.380 4.170 0.002 0.000 0.287 75 I C -0.709 175.463 176.117 0.092 0.000 1.069 75 I CA -0.770 60.549 61.300 0.032 0.000 1.056 75 I CB 2.149 40.149 38.000 -0.001 0.000 1.229 75 I HN 0.575 nan 8.210 nan 0.000 0.429 76 Q N 4.714 124.603 119.800 0.147 0.000 2.309 76 Q HA 0.878 5.219 4.340 0.002 0.000 0.264 76 Q C -0.983 175.042 176.000 0.042 0.000 1.008 76 Q CA -0.550 55.317 55.803 0.107 0.000 0.853 76 Q CB 2.576 31.395 28.738 0.136 0.000 1.314 76 Q HN 0.719 nan 8.270 nan 0.000 0.448 77 T N -1.345 113.205 114.554 -0.006 0.000 2.841 77 T HA 0.472 4.823 4.350 0.002 0.000 0.296 77 T C -0.167 174.514 174.700 -0.031 0.000 1.166 77 T CA -0.688 61.364 62.100 -0.080 0.000 1.007 77 T CB 1.124 69.856 68.868 -0.227 0.000 1.253 77 T HN 0.637 nan 8.240 nan 0.000 0.511 78 T N 1.408 115.938 114.554 -0.039 0.000 2.898 78 T HA 0.062 4.413 4.350 0.002 0.000 0.331 78 T C 0.472 175.206 174.700 0.056 0.000 1.085 78 T CA -0.060 62.052 62.100 0.020 0.000 1.129 78 T CB -0.126 68.769 68.868 0.045 0.000 1.054 78 T HN 0.804 nan 8.240 nan 0.000 0.540 79 E N 0.700 120.931 120.200 0.052 0.000 2.765 79 E HA 0.135 4.486 4.350 0.002 0.000 0.256 79 E C 1.393 178.041 176.600 0.081 0.000 0.935 79 E CA 1.163 57.596 56.400 0.055 0.000 0.954 79 E CB -0.475 29.250 29.700 0.042 0.000 0.908 79 E HN 0.871 nan 8.360 nan 0.000 0.500 80 G N 4.292 113.140 108.800 0.080 0.000 5.005 80 G HA2 -0.381 3.580 3.960 0.002 0.000 0.251 80 G HA3 -0.381 3.580 3.960 0.002 0.000 0.251 80 G C 0.016 174.999 174.900 0.138 0.000 1.536 80 G CA 0.084 45.237 45.100 0.088 0.000 1.060 80 G HN 0.738 nan 8.290 nan 0.000 0.683 81 Y N 3.928 124.238 120.300 0.016 0.000 2.813 81 Y HA 0.240 4.791 4.550 0.002 0.000 0.394 81 Y C 0.841 176.752 175.900 0.019 0.000 1.407 81 Y CA 0.210 58.320 58.100 0.017 0.000 1.878 81 Y CB -0.262 38.210 38.460 0.020 0.000 1.310 81 Y HN 0.513 nan 8.280 nan 0.000 0.470 82 D N 8.798 129.381 120.400 0.304 0.000 2.425 82 D HA 0.011 4.652 4.640 0.002 0.000 0.247 82 D C -1.416 175.049 176.300 0.275 0.000 1.147 82 D CA -1.616 52.510 54.000 0.209 0.000 0.879 82 D CB 1.198 42.064 40.800 0.111 0.000 1.179 82 D HN 0.280 nan 8.370 nan 0.000 0.456 83 P HA -0.227 nan 4.420 nan 0.000 0.217 83 P C 0.785 178.155 177.300 0.116 0.000 1.148 83 P CA 1.309 64.466 63.100 0.094 0.000 0.828 83 P CB 0.161 31.889 31.700 0.046 0.000 0.783 84 K N -0.306 120.154 120.400 0.099 0.000 2.160 84 K HA -0.163 4.158 4.320 0.002 0.000 0.206 84 K C 1.811 178.468 176.600 0.096 0.000 1.047 84 K CA 1.511 57.842 56.287 0.073 0.000 0.930 84 K CB -0.359 32.168 32.500 0.044 0.000 0.720 84 K HN 0.268 nan 8.250 nan 0.000 0.450 85 D N 0.318 120.809 120.400 0.151 0.000 2.137 85 D HA -0.077 4.564 4.640 0.002 0.000 0.202 85 D C 1.974 178.436 176.300 0.270 0.000 0.970 85 D CA 1.009 55.108 54.000 0.164 0.000 0.837 85 D CB -0.030 40.816 40.800 0.077 0.000 0.981 85 D HN 0.160 nan 8.370 nan 0.000 0.475 86 A N 1.674 124.739 122.820 0.408 0.000 1.903 86 A HA -0.226 4.095 4.320 0.002 0.000 0.219 86 A C 2.226 179.883 177.584 0.121 0.000 1.191 86 A CA 1.450 53.616 52.037 0.215 0.000 0.638 86 A CB -0.919 18.051 19.000 -0.050 0.000 0.823 86 A HN 0.249 nan 8.150 nan 0.000 0.451 87 L N -0.357 120.927 121.223 0.101 0.000 1.994 87 L HA -0.169 4.172 4.340 0.002 0.000 0.208 87 L C 2.268 179.191 176.870 0.088 0.000 1.071 87 L CA 2.489 57.383 54.840 0.090 0.000 0.745 87 L CB -0.623 41.491 42.059 0.090 0.000 0.892 87 L HN 0.369 nan 8.230 nan 0.000 0.431 88 K N -0.385 120.066 120.400 0.086 0.000 1.987 88 K HA -0.223 4.098 4.320 0.002 0.000 0.216 88 K C 2.079 178.720 176.600 0.069 0.000 1.051 88 K CA 1.863 58.190 56.287 0.068 0.000 0.942 88 K CB -0.501 32.033 32.500 0.056 0.000 0.722 88 K HN 0.423 nan 8.250 nan 0.000 0.444 89 N N 0.471 119.224 118.700 0.089 0.000 2.094 89 N HA -0.192 4.549 4.740 0.002 0.000 0.191 89 N C 1.719 177.270 175.510 0.069 0.000 1.023 89 N CA 1.533 54.634 53.050 0.084 0.000 0.857 89 N CB -0.181 38.385 38.487 0.131 0.000 1.013 89 N HN 0.250 nan 8.380 nan 0.000 0.426 90 A N 0.609 123.471 122.820 0.070 0.000 1.855 90 A HA -0.113 4.208 4.320 0.002 0.000 0.215 90 A C 2.750 180.357 177.584 0.039 0.000 1.191 90 A CA 1.151 53.215 52.037 0.046 0.000 0.613 90 A CB -1.093 17.928 19.000 0.036 0.000 0.829 90 A HN 0.446 nan 8.150 nan 0.000 0.442 91 C N -0.185 119.145 119.300 0.050 0.000 2.396 91 C HA -0.148 4.313 4.460 0.002 0.000 0.277 91 C C 2.734 177.746 174.990 0.037 0.000 1.231 91 C CA 1.455 60.503 59.018 0.050 0.000 1.775 91 C CB -1.481 26.299 27.740 0.066 0.000 2.036 91 C HN 0.635 nan 8.230 nan 0.000 0.484 92 N N 0.012 118.733 118.700 0.036 0.000 2.148 92 N HA -0.078 4.663 4.740 0.002 0.000 0.186 92 N C 1.991 177.514 175.510 0.022 0.000 1.031 92 N CA 1.342 54.409 53.050 0.028 0.000 0.848 92 N CB -0.821 37.683 38.487 0.028 0.000 1.005 92 N HN 0.436 nan 8.380 nan 0.000 0.427 93 S N 1.050 116.765 115.700 0.025 0.000 2.378 93 S HA -0.153 4.318 4.470 0.002 0.000 0.229 93 S C 2.043 176.650 174.600 0.013 0.000 1.052 93 S CA 1.192 59.404 58.200 0.020 0.000 1.084 93 S CB -0.424 62.790 63.200 0.022 0.000 0.950 93 S HN 0.262 nan 8.310 nan 0.000 0.440 94 I N 1.450 122.026 120.570 0.010 0.000 2.163 94 I HA -0.215 3.956 4.170 0.002 0.000 0.243 94 I C 2.219 178.338 176.117 0.002 0.000 1.085 94 I CA 1.172 62.473 61.300 0.001 0.000 1.347 94 I CB -0.441 37.556 38.000 -0.004 0.000 1.044 94 I HN 0.354 nan 8.210 nan 0.000 0.408 95 I N 1.099 121.674 120.570 0.008 0.000 2.151 95 I HA -0.329 3.843 4.170 0.002 0.000 0.243 95 I C 2.258 178.380 176.117 0.007 0.000 1.080 95 I CA 1.851 63.156 61.300 0.008 0.000 1.339 95 I CB -1.550 36.458 38.000 0.013 0.000 1.039 95 I HN 0.382 nan 8.210 nan 0.000 0.409 96 N N 1.494 120.200 118.700 0.010 0.000 2.039 96 N HA -0.174 4.567 4.740 0.002 0.000 0.193 96 N C 1.754 177.270 175.510 0.010 0.000 1.044 96 N CA 1.279 54.336 53.050 0.011 0.000 0.847 96 N CB -0.512 37.983 38.487 0.013 0.000 1.030 96 N HN 0.392 nan 8.380 nan 0.000 0.422 97 K N 0.764 121.168 120.400 0.008 0.000 2.034 97 K HA -0.111 4.210 4.320 0.002 0.000 0.214 97 K C 2.165 178.768 176.600 0.005 0.000 1.051 97 K CA 1.109 57.400 56.287 0.007 0.000 0.931 97 K CB -0.390 32.112 32.500 0.003 0.000 0.715 97 K HN 0.148 nan 8.250 nan 0.000 0.446 98 L N -0.096 121.126 121.223 -0.001 0.000 2.056 98 L HA -0.113 4.228 4.340 0.002 0.000 0.207 98 L C 2.627 179.497 176.870 0.000 0.000 1.078 98 L CA 1.316 56.152 54.840 -0.007 0.000 0.749 98 L CB -0.954 41.094 42.059 -0.017 0.000 0.901 98 L HN 0.391 nan 8.230 nan 0.000 0.433 99 G N -0.133 108.670 108.800 0.004 0.000 2.469 99 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 99 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 99 G C 1.743 176.655 174.900 0.019 0.000 1.150 99 G CA 0.979 46.085 45.100 0.010 0.000 0.763 99 G HN 0.485 nan 8.290 nan 0.000 0.561 100 A N 0.400 123.232 122.820 0.021 0.000 1.897 100 A HA 0.159 4.481 4.320 0.002 0.000 0.215 100 A C 2.299 179.908 177.584 0.043 0.000 1.181 100 A CA 1.267 53.322 52.037 0.030 0.000 0.620 100 A CB -0.416 18.599 19.000 0.026 0.000 0.821 100 A HN 0.347 nan 8.150 nan 0.000 0.443 101 L N -0.198 121.047 121.223 0.037 0.000 2.127 101 L HA -0.184 4.157 4.340 0.002 0.000 0.211 101 L C 2.253 179.169 176.870 0.077 0.000 1.089 101 L CA 2.515 57.386 54.840 0.052 0.000 0.757 101 L CB -0.666 41.406 42.059 0.022 0.000 0.899 101 L HN 0.567 nan 8.230 nan 0.000 0.434 102 K N -0.730 119.699 120.400 0.048 0.000 1.985 102 K HA -0.167 4.154 4.320 0.002 0.000 0.210 102 K C 1.889 178.565 176.600 0.126 0.000 1.047 102 K CA 2.237 58.558 56.287 0.056 0.000 0.932 102 K CB -0.086 32.424 32.500 0.017 0.000 0.716 102 K HN 0.267 nan 8.250 nan 0.000 0.439 103 T N 1.655 116.265 114.554 0.092 0.000 2.684 103 T HA -0.117 4.234 4.350 0.002 0.000 0.267 103 T C 1.648 176.414 174.700 0.109 0.000 1.036 103 T CA 1.453 63.609 62.100 0.093 0.000 1.148 103 T CB -0.435 68.469 68.868 0.060 0.000 0.863 103 T HN 0.284 nan 8.240 nan 0.000 0.436 104 N N 0.742 119.504 118.700 0.104 0.000 2.104 104 N HA -0.075 4.666 4.740 0.002 0.000 0.190 104 N C 1.578 177.162 175.510 0.124 0.000 1.024 104 N CA 1.060 54.166 53.050 0.094 0.000 0.853 104 N CB -0.528 38.009 38.487 0.084 0.000 1.008 104 N HN 0.420 nan 8.380 nan 0.000 0.424 105 F N 2.453 122.427 119.950 0.040 0.000 2.186 105 F HA -0.085 4.444 4.527 0.002 0.000 0.299 105 F C 2.227 178.089 175.800 0.104 0.000 1.090 105 F CA 1.089 59.124 58.000 0.058 0.000 1.307 105 F CB 0.102 39.116 39.000 0.023 0.000 1.019 105 F HN -0.058 nan 8.300 nan 0.000 0.489 106 E N 0.061 120.425 120.200 0.274 0.000 2.058 106 E HA -0.192 4.159 4.350 0.002 0.000 0.194 106 E C 2.166 178.837 176.600 0.118 0.000 0.997 106 E CA 2.005 58.538 56.400 0.221 0.000 0.801 106 E CB -0.982 28.824 29.700 0.178 0.000 0.746 106 E HN 0.405 nan 8.360 nan 0.000 0.450 107 T N 1.954 116.547 114.554 0.064 0.000 2.597 107 T HA -0.185 4.166 4.350 0.002 0.000 0.267 107 T C 1.702 176.386 174.700 -0.027 0.000 1.053 107 T CA 1.440 63.552 62.100 0.020 0.000 1.165 107 T CB -0.176 68.701 68.868 0.014 0.000 0.863 107 T HN 0.148 nan 8.240 nan 0.000 0.427 108 E N -0.238 119.915 120.200 -0.079 0.000 2.285 108 E HA -0.056 4.295 4.350 0.002 0.000 0.194 108 E C 1.820 178.317 176.600 -0.172 0.000 0.997 108 E CA 0.187 56.508 56.400 -0.132 0.000 0.845 108 E CB -0.139 29.476 29.700 -0.141 0.000 0.782 108 E HN 0.704 nan 8.360 nan 0.000 0.491 109 W N 1.713 122.768 121.300 -0.408 0.000 2.425 109 W HA -0.075 4.587 4.660 0.002 0.000 0.277 109 W C 0.765 177.193 176.519 -0.153 0.000 1.231 109 W CA 0.674 57.811 57.345 -0.346 0.000 1.248 109 W CB 0.113 29.378 29.460 -0.324 0.000 1.117 109 W HN -0.020 nan 8.180 nan 0.000 0.568 110 N N 0.794 119.374 118.700 -0.200 0.000 2.336 110 N HA -0.052 4.690 4.740 0.002 0.000 0.189 110 N C 1.512 176.896 175.510 -0.210 0.000 1.113 110 N CA 0.367 53.276 53.050 -0.234 0.000 0.858 110 N CB 0.101 38.555 38.487 -0.056 0.000 0.970 110 N HN 0.187 nan 8.380 nan 0.000 0.471 111 L N 0.468 121.571 121.223 -0.201 0.000 2.249 111 L HA 0.144 4.485 4.340 0.002 0.000 0.207 111 L C 1.153 177.910 176.870 -0.188 0.000 1.090 111 L CA 1.023 55.769 54.840 -0.157 0.000 0.802 111 L CB -0.412 41.578 42.059 -0.114 0.000 0.947 111 L HN 0.112 nan 8.230 nan 0.000 0.453 112 Q N 0.296 119.936 119.800 -0.266 0.000 2.396 112 Q HA 0.270 4.611 4.340 0.002 0.000 0.221 112 Q C -0.302 175.538 176.000 -0.268 0.000 1.025 112 Q CA 0.193 55.845 55.803 -0.251 0.000 0.946 112 Q CB 1.063 29.638 28.738 -0.272 0.000 1.224 112 Q HN 0.150 nan 8.270 nan 0.000 0.539 113 T N 0.030 114.467 114.554 -0.196 0.000 2.893 113 T HA 0.672 5.023 4.350 0.002 0.000 0.291 113 T C 0.093 174.712 174.700 -0.135 0.000 1.028 113 T CA -0.759 61.243 62.100 -0.164 0.000 0.995 113 T CB 1.612 70.415 68.868 -0.108 0.000 1.051 113 T HN 0.665 nan 8.240 nan 0.000 0.470 114 L N 0.000 121.153 121.223 -0.116 0.000 2.949 114 L HA 0.000 4.341 4.340 0.002 0.000 0.249 114 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 114 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502