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 3gtj_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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 1.297 119.991 118.700 -0.009 0.000 2.282 2 N HA 0.234 4.976 4.740 0.002 0.000 0.185 2 N C 0.548 176.042 175.510 -0.027 0.000 1.099 2 N CA 0.517 53.565 53.050 -0.004 0.000 0.878 2 N CB 0.804 39.298 38.487 0.012 0.000 0.993 2 N HN 0.357 nan 8.380 nan 0.000 0.481 3 A N 3.315 126.104 122.820 -0.052 0.000 2.580 3 A HA 0.101 4.422 4.320 0.002 0.000 0.244 3 A C -1.930 175.595 177.584 -0.098 0.000 1.045 3 A CA -0.292 51.690 52.037 -0.091 0.000 0.761 3 A CB -0.375 18.569 19.000 -0.093 0.000 0.962 3 A HN 0.093 nan 8.150 nan 0.000 0.512 4 P HA 0.422 nan 4.420 nan 0.000 0.294 4 P C -0.925 176.241 177.300 -0.223 0.000 1.294 4 P CA -0.682 62.340 63.100 -0.129 0.000 0.827 4 P CB 0.867 32.520 31.700 -0.079 0.000 0.992 5 D N 1.741 121.937 120.400 -0.340 0.000 2.515 5 D HA -0.035 4.606 4.640 0.002 0.000 0.232 5 D C 1.656 177.595 176.300 -0.602 0.000 1.157 5 D CA 0.166 53.828 54.000 -0.563 0.000 0.871 5 D CB 0.607 40.832 40.800 -0.959 0.000 1.200 5 D HN 0.158 nan 8.370 nan 0.000 0.466 6 R N 1.797 122.061 120.500 -0.395 0.000 2.120 6 R HA -0.114 4.227 4.340 0.002 0.000 0.234 6 R C 1.821 178.044 176.300 -0.128 0.000 1.123 6 R CA 0.699 56.692 56.100 -0.179 0.000 0.975 6 R CB -0.653 29.641 30.300 -0.010 0.000 0.866 6 R HN 0.644 nan 8.270 nan 0.000 0.446 7 F N 0.900 120.819 119.950 -0.053 0.000 2.724 7 F HA 0.079 4.605 4.527 -0.001 0.000 0.297 7 F C 0.963 176.441 175.800 -0.538 0.000 1.200 7 F CA 0.035 57.774 58.000 -0.434 0.000 1.468 7 F CB -0.684 38.092 39.000 -0.373 0.000 1.116 7 F HN -0.060 nan 8.300 nan 0.000 0.599 8 E N 0.454 120.508 120.200 -0.243 0.000 2.479 8 E HA 0.149 4.500 4.350 0.002 0.000 0.193 8 E C 1.650 178.283 176.600 0.055 0.000 1.049 8 E CA -0.034 56.328 56.400 -0.062 0.000 0.870 8 E CB -0.032 29.593 29.700 -0.124 0.000 0.944 8 E HN 0.548 nan 8.360 nan 0.000 0.492 9 L N -0.131 121.189 121.223 0.161 0.000 2.591 9 L HA 0.137 4.478 4.340 0.002 0.000 0.228 9 L C 1.201 178.373 176.870 0.504 0.000 1.133 9 L CA 0.484 55.521 54.840 0.328 0.000 0.880 9 L CB -0.129 42.126 42.059 0.326 0.000 1.033 9 L HN 0.252 nan 8.230 nan 0.000 0.450 10 F N -4.020 115.997 119.950 0.111 0.000 2.897 10 F HA 0.345 4.874 4.527 0.004 0.000 0.364 10 F C 0.268 176.128 175.800 0.100 0.000 0.940 10 F CA -0.824 57.236 58.000 0.099 0.000 1.106 10 F CB 0.222 39.271 39.000 0.080 0.000 1.034 10 F HN -0.258 nan 8.300 nan 0.000 0.583 11 L N 2.414 123.540 121.223 -0.161 0.000 2.387 11 L HA 0.589 4.930 4.340 0.002 0.000 0.266 11 L C -0.720 176.148 176.870 -0.004 0.000 1.059 11 L CA -0.759 54.021 54.840 -0.100 0.000 0.801 11 L CB 1.501 43.430 42.059 -0.217 0.000 1.223 11 L HN 0.033 nan 8.230 nan 0.000 0.456 12 L N 0.677 121.896 121.223 -0.007 0.000 2.349 12 L HA 0.681 5.022 4.340 0.002 0.000 0.278 12 L C 0.680 177.550 176.870 -0.001 0.000 0.996 12 L CA -0.209 54.638 54.840 0.010 0.000 0.825 12 L CB 1.103 43.167 42.059 0.008 0.000 1.243 12 L HN 0.627 nan 8.230 nan 0.000 0.412 13 G N 1.433 110.242 108.800 0.015 0.000 2.441 13 G HA2 0.159 4.120 3.960 0.002 0.000 0.258 13 G HA3 0.159 4.120 3.960 0.002 0.000 0.258 13 G C -0.265 174.632 174.900 -0.004 0.000 1.487 13 G CA -0.518 44.588 45.100 0.010 0.000 1.058 13 G HN 0.637 nan 8.290 nan 0.000 0.552 14 E N -0.215 119.983 120.200 -0.004 0.000 2.316 14 E HA 0.396 4.747 4.350 0.002 0.000 0.275 14 E C 0.876 177.469 176.600 -0.012 0.000 1.029 14 E CA 0.543 56.937 56.400 -0.010 0.000 0.871 14 E CB 0.799 30.494 29.700 -0.008 0.000 1.022 14 E HN 0.846 nan 8.360 nan 0.000 0.418 15 G N 3.598 112.389 108.800 -0.016 0.000 2.341 15 G HA2 -0.335 3.626 3.960 0.002 0.000 0.292 15 G HA3 -0.335 3.626 3.960 0.002 0.000 0.292 15 G C -0.276 174.611 174.900 -0.022 0.000 1.021 15 G CA 0.260 45.348 45.100 -0.019 0.000 0.905 15 G HN 0.603 nan 8.290 nan 0.000 0.508 16 E N 0.817 121.006 120.200 -0.019 0.000 2.173 16 E HA 0.388 4.739 4.350 0.002 0.000 0.249 16 E C 0.193 176.778 176.600 -0.025 0.000 0.923 16 E CA -0.389 55.999 56.400 -0.020 0.000 0.754 16 E CB 0.859 30.553 29.700 -0.009 0.000 1.177 16 E HN 0.265 nan 8.360 nan 0.000 0.430 17 S N 2.097 117.775 115.700 -0.037 0.000 2.579 17 S HA 0.018 4.489 4.470 0.002 0.000 0.275 17 S C 1.220 175.786 174.600 -0.057 0.000 1.345 17 S CA -0.476 57.695 58.200 -0.047 0.000 1.031 17 S CB 1.191 64.357 63.200 -0.058 0.000 0.892 17 S HN 0.429 nan 8.310 nan 0.000 0.529 18 K N 0.631 120.992 120.400 -0.064 0.000 2.228 18 K HA 0.177 4.498 4.320 0.002 0.000 0.202 18 K C -0.118 176.393 176.600 -0.149 0.000 1.051 18 K CA 0.790 57.033 56.287 -0.072 0.000 0.960 18 K CB -0.055 32.415 32.500 -0.050 0.000 0.743 18 K HN 0.537 nan 8.250 nan 0.000 0.458 19 L N 1.285 122.403 121.223 -0.176 0.000 2.436 19 L HA 0.357 4.698 4.340 0.002 0.000 0.268 19 L C -0.656 176.102 176.870 -0.186 0.000 0.974 19 L CA -0.685 53.996 54.840 -0.266 0.000 0.826 19 L CB 2.385 44.228 42.059 -0.359 0.000 1.291 19 L HN -0.205 nan 8.230 nan 0.000 0.406 20 K N 3.616 123.907 120.400 -0.181 0.000 2.244 20 K HA 0.613 4.934 4.320 0.002 0.000 0.260 20 K C -1.482 175.040 176.600 -0.131 0.000 0.951 20 K CA -0.564 55.647 56.287 -0.126 0.000 0.826 20 K CB 2.216 34.662 32.500 -0.090 0.000 1.108 20 K HN 0.535 nan 8.250 nan 0.000 0.433 21 I N 3.339 123.847 120.570 -0.102 0.000 2.436 21 I HA 0.334 4.505 4.170 0.002 0.000 0.289 21 I C -1.404 174.680 176.117 -0.054 0.000 1.010 21 I CA -0.386 60.864 61.300 -0.084 0.000 1.098 21 I CB 1.328 39.275 38.000 -0.089 0.000 1.266 21 I HN 0.636 nan 8.210 nan 0.000 0.434 22 D N 8.125 128.503 120.400 -0.037 0.000 2.732 22 D HA 0.403 5.044 4.640 0.002 0.000 0.229 22 D C -2.696 173.593 176.300 -0.018 0.000 1.152 22 D CA -1.095 52.889 54.000 -0.027 0.000 0.854 22 D CB 2.598 43.384 40.800 -0.023 0.000 1.590 22 D HN 0.188 nan 8.370 nan 0.000 0.468 23 P HA 0.108 nan 4.420 nan 0.000 0.282 23 P C -0.325 176.967 177.300 -0.014 0.000 1.262 23 P CA -0.314 62.776 63.100 -0.015 0.000 0.773 23 P CB 0.680 32.370 31.700 -0.016 0.000 0.879 24 D N 2.346 122.738 120.400 -0.013 0.000 2.401 24 D HA -0.020 4.621 4.640 0.002 0.000 0.254 24 D C 1.175 177.462 176.300 -0.022 0.000 1.192 24 D CA 0.499 54.488 54.000 -0.018 0.000 0.885 24 D CB 0.948 41.733 40.800 -0.025 0.000 1.147 24 D HN 0.346 nan 8.370 nan 0.000 0.478 25 T N 1.875 116.415 114.554 -0.023 0.000 2.985 25 T HA -0.072 4.279 4.350 0.002 0.000 0.266 25 T C 1.527 176.212 174.700 -0.026 0.000 1.076 25 T CA 0.534 62.621 62.100 -0.022 0.000 1.135 25 T CB 0.225 69.082 68.868 -0.019 0.000 0.890 25 T HN 0.247 nan 8.240 nan 0.000 0.480 26 K N 2.272 122.650 120.400 -0.035 0.000 1.973 26 K HA 0.270 4.591 4.320 0.002 0.000 0.210 26 K C 1.271 177.843 176.600 -0.045 0.000 1.045 26 K CA 1.205 57.466 56.287 -0.043 0.000 0.937 26 K CB -0.648 31.817 32.500 -0.059 0.000 0.721 26 K HN 0.520 nan 8.250 nan 0.000 0.438 27 A N 2.499 125.285 122.820 -0.056 0.000 2.342 27 A HA 0.517 4.838 4.320 0.002 0.000 0.323 27 A C -2.573 174.992 177.584 -0.032 0.000 1.125 27 A CA -1.708 50.299 52.037 -0.050 0.000 0.785 27 A CB 0.956 19.912 19.000 -0.074 0.000 1.221 27 A HN -0.049 nan 8.150 nan 0.000 0.463 28 P HA 0.169 nan 4.420 nan 0.000 0.269 28 P C 0.201 177.502 177.300 0.001 0.000 1.209 28 P CA 0.447 63.543 63.100 -0.007 0.000 0.776 28 P CB 0.355 32.054 31.700 -0.002 0.000 0.876 29 N N -0.281 118.421 118.700 0.004 0.000 2.776 29 N HA -0.183 4.558 4.740 0.002 0.000 0.250 29 N C -1.217 174.300 175.510 0.012 0.000 1.112 29 N CA 1.110 54.167 53.050 0.012 0.000 0.733 29 N CB -1.520 36.984 38.487 0.029 0.000 1.097 29 N HN 0.535 nan 8.380 nan 0.000 0.558 30 A N -0.937 121.884 122.820 0.003 0.000 2.401 30 A HA 0.844 5.165 4.320 0.002 0.000 0.310 30 A C -0.474 177.113 177.584 0.005 0.000 1.075 30 A CA -0.216 51.826 52.037 0.008 0.000 0.746 30 A CB 2.182 21.175 19.000 -0.012 0.000 1.277 30 A HN 0.315 nan 8.150 nan 0.000 0.425 31 V N 0.520 120.448 119.914 0.024 0.000 3.049 31 V HA 0.701 4.822 4.120 0.002 0.000 0.309 31 V C -0.962 175.161 176.094 0.048 0.000 1.148 31 V CA -0.614 61.698 62.300 0.021 0.000 0.990 31 V CB 1.980 33.808 31.823 0.009 0.000 1.039 31 V HN 1.089 nan 8.190 nan 0.000 0.430 32 V N 5.202 125.139 119.914 0.038 0.000 2.439 32 V HA 0.568 4.689 4.120 0.002 0.000 0.277 32 V C -0.638 175.480 176.094 0.041 0.000 1.008 32 V CA -0.124 62.213 62.300 0.060 0.000 0.846 32 V CB 0.900 32.753 31.823 0.050 0.000 1.031 32 V HN 0.706 nan 8.190 nan 0.000 0.441 33 I N 4.585 125.194 120.570 0.065 0.000 2.577 33 I HA 0.542 4.713 4.170 0.002 0.000 0.300 33 I C 0.386 176.514 176.117 0.018 0.000 0.990 33 I CA -0.178 61.119 61.300 -0.005 0.000 1.283 33 I CB 1.772 39.733 38.000 -0.064 0.000 1.411 33 I HN 0.389 nan 8.210 nan 0.000 0.515 34 T N 5.073 119.562 114.554 -0.108 0.000 3.060 34 T HA 0.415 4.766 4.350 0.002 0.000 0.367 34 T C -0.417 174.179 174.700 -0.172 0.000 1.229 34 T CA -0.371 61.681 62.100 -0.080 0.000 1.104 34 T CB -0.353 68.480 68.868 -0.058 0.000 1.083 34 T HN 0.103 nan 8.240 nan 0.000 0.524 35 F N 2.770 122.419 119.950 -0.502 0.000 2.541 35 F HA 0.215 4.743 4.527 0.002 0.000 0.378 35 F C 1.192 176.838 175.800 -0.257 0.000 1.068 35 F CA -0.534 57.181 58.000 -0.475 0.000 1.199 35 F CB 0.304 38.746 39.000 -0.931 0.000 1.091 35 F HN 0.276 nan 8.300 nan 0.000 0.555 36 E N 3.962 124.164 120.200 0.003 0.000 2.266 36 E HA 0.141 4.492 4.350 0.002 0.000 0.277 36 E C 0.114 176.783 176.600 0.115 0.000 1.018 36 E CA -0.566 55.863 56.400 0.049 0.000 0.840 36 E CB 0.912 30.620 29.700 0.013 0.000 1.082 36 E HN 0.326 nan 8.360 nan 0.000 0.395 37 K N 1.673 122.159 120.400 0.144 0.000 3.451 37 K HA -0.195 4.126 4.320 0.002 0.000 0.273 37 K C -0.171 176.555 176.600 0.209 0.000 0.944 37 K CA 0.839 57.234 56.287 0.180 0.000 0.734 37 K CB -1.238 31.362 32.500 0.168 0.000 1.437 37 K HN 0.480 nan 8.250 nan 0.000 0.454 38 E N 0.243 120.588 120.200 0.243 0.000 2.454 38 E HA 0.512 4.863 4.350 0.002 0.000 0.279 38 E C -0.176 176.568 176.600 0.240 0.000 1.029 38 E CA -0.462 56.104 56.400 0.277 0.000 0.831 38 E CB 1.941 31.918 29.700 0.462 0.000 1.405 38 E HN 0.300 nan 8.360 nan 0.000 0.463 39 D N -1.993 118.412 120.400 0.009 0.000 3.103 39 D HA 0.138 4.779 4.640 0.002 0.000 0.337 39 D C 0.752 176.719 176.300 -0.556 0.000 1.356 39 D CA -0.372 53.489 54.000 -0.232 0.000 0.951 39 D CB -0.134 40.637 40.800 -0.048 0.000 1.438 39 D HN 0.378 nan 8.370 nan 0.000 0.562 40 H N -0.532 118.366 119.070 -0.287 0.000 2.489 40 H HA -0.019 4.538 4.556 0.002 0.000 0.293 40 H C 1.195 176.336 175.328 -0.312 0.000 1.066 40 H CA 1.883 57.735 56.048 -0.327 0.000 1.305 40 H CB -0.259 29.444 29.762 -0.098 0.000 1.386 40 H HN 0.450 nan 8.280 nan 0.000 0.551 41 T N 1.161 115.630 114.554 -0.141 0.000 2.788 41 T HA -0.109 4.242 4.350 0.002 0.000 0.268 41 T C 2.108 176.681 174.700 -0.212 0.000 1.044 41 T CA 0.741 62.762 62.100 -0.132 0.000 1.139 41 T CB -0.108 68.710 68.868 -0.084 0.000 0.867 41 T HN 0.085 nan 8.240 nan 0.000 0.454 42 L N 1.274 122.301 121.223 -0.326 0.000 2.185 42 L HA 0.426 4.767 4.340 0.002 0.000 0.198 42 L C 2.661 179.124 176.870 -0.678 0.000 1.079 42 L CA 1.827 56.458 54.840 -0.349 0.000 0.780 42 L CB -1.636 40.339 42.059 -0.140 0.000 0.955 42 L HN 0.287 nan 8.230 nan 0.000 0.462 43 G N -0.063 107.835 108.800 -1.503 0.000 2.586 43 G HA2 -0.440 3.521 3.960 0.002 0.000 0.218 43 G HA3 -0.440 3.521 3.960 0.002 0.000 0.218 43 G C 1.522 175.702 174.900 -1.200 0.000 1.216 43 G CA 1.196 45.040 45.100 -2.092 0.000 0.786 43 G HN 0.473 nan 8.290 nan 0.000 0.583 44 N N 0.136 118.277 118.700 -0.931 0.000 2.037 44 N HA -0.132 4.609 4.740 0.002 0.000 0.196 44 N C 2.121 177.562 175.510 -0.116 0.000 1.034 44 N CA 1.438 54.395 53.050 -0.156 0.000 0.861 44 N CB -0.492 37.998 38.487 0.005 0.000 1.039 44 N HN 0.209 nan 8.380 nan 0.000 0.427 45 L N 0.814 121.933 121.223 -0.173 0.000 2.012 45 L HA -0.006 4.335 4.340 0.002 0.000 0.210 45 L C 2.109 178.933 176.870 -0.076 0.000 1.073 45 L CA 1.404 56.184 54.840 -0.101 0.000 0.748 45 L CB -0.955 41.045 42.059 -0.099 0.000 0.891 45 L HN 0.292 nan 8.230 nan 0.000 0.431 46 I N -0.860 119.641 120.570 -0.114 0.000 2.208 46 I HA -0.340 3.831 4.170 0.002 0.000 0.245 46 I C 2.761 178.873 176.117 -0.008 0.000 1.097 46 I CA 1.382 62.654 61.300 -0.048 0.000 1.363 46 I CB -0.357 37.608 38.000 -0.059 0.000 1.051 46 I HN 0.305 nan 8.210 nan 0.000 0.413 47 R N 0.842 121.337 120.500 -0.008 0.000 2.070 47 R HA -0.193 4.148 4.340 0.002 0.000 0.233 47 R C 2.399 178.712 176.300 0.021 0.000 1.137 47 R CA 1.750 57.878 56.100 0.046 0.000 0.945 47 R CB -0.326 30.054 30.300 0.134 0.000 0.845 47 R HN 0.368 nan 8.270 nan 0.000 0.430 48 A N 1.234 124.062 122.820 0.014 0.000 1.877 48 A HA -0.140 4.181 4.320 0.002 0.000 0.216 48 A C 1.760 179.348 177.584 0.007 0.000 1.186 48 A CA 1.419 53.459 52.037 0.005 0.000 0.620 48 A CB -0.391 18.611 19.000 0.002 0.000 0.822 48 A HN 0.372 nan 8.150 nan 0.000 0.443 49 E N -0.757 119.448 120.200 0.008 0.000 2.516 49 E HA -0.012 4.339 4.350 0.002 0.000 0.199 49 E C 1.421 178.039 176.600 0.029 0.000 1.069 49 E CA 0.290 56.700 56.400 0.016 0.000 0.876 49 E CB 0.013 29.721 29.700 0.014 0.000 0.843 49 E HN 0.657 nan 8.360 nan 0.000 0.530 50 L N -0.330 120.911 121.223 0.030 0.000 2.556 50 L HA 0.048 4.389 4.340 0.002 0.000 0.226 50 L C 1.470 178.361 176.870 0.035 0.000 1.089 50 L CA 0.118 54.984 54.840 0.043 0.000 0.864 50 L CB 0.374 42.462 42.059 0.048 0.000 1.067 50 L HN 0.031 nan 8.230 nan 0.000 0.477 51 L N 0.043 121.275 121.223 0.016 0.000 2.591 51 L HA 0.085 4.426 4.340 0.002 0.000 0.228 51 L C 1.684 178.562 176.870 0.013 0.000 1.133 51 L CA 0.632 55.475 54.840 0.005 0.000 0.880 51 L CB -0.540 41.509 42.059 -0.018 0.000 1.033 51 L HN 0.213 nan 8.230 nan 0.000 0.450 52 N N -0.680 118.032 118.700 0.020 0.000 2.354 52 N HA -0.099 4.642 4.740 0.002 0.000 0.179 52 N C 0.495 176.021 175.510 0.026 0.000 1.021 52 N CA 0.452 53.513 53.050 0.019 0.000 0.887 52 N CB -0.212 38.286 38.487 0.019 0.000 0.974 52 N HN 0.210 nan 8.380 nan 0.000 0.437 53 D N 0.909 121.333 120.400 0.041 0.000 2.342 53 D HA 0.071 4.712 4.640 0.002 0.000 0.260 53 D C 0.740 177.067 176.300 0.044 0.000 1.278 53 D CA -0.001 54.030 54.000 0.051 0.000 0.910 53 D CB 0.438 41.294 40.800 0.094 0.000 1.079 53 D HN 0.036 nan 8.370 nan 0.000 0.496 54 R N 2.732 123.246 120.500 0.022 0.000 2.303 54 R HA -0.079 4.262 4.340 0.002 0.000 0.225 54 R C 1.056 177.369 176.300 0.022 0.000 1.114 54 R CA 0.738 56.847 56.100 0.016 0.000 1.007 54 R CB 0.205 30.506 30.300 0.002 0.000 0.861 54 R HN 0.290 nan 8.270 nan 0.000 0.471 55 K N 0.437 120.853 120.400 0.026 0.000 2.404 55 K HA 0.126 4.447 4.320 0.002 0.000 0.194 55 K C 0.026 176.711 176.600 0.140 0.000 1.023 55 K CA 0.245 56.549 56.287 0.029 0.000 1.094 55 K CB 0.756 33.179 32.500 -0.128 0.000 0.841 55 K HN -0.029 nan 8.250 nan 0.000 0.523 56 V N 1.811 121.804 119.914 0.132 0.000 2.483 56 V HA 0.239 4.360 4.120 0.002 0.000 0.295 56 V C 1.488 177.651 176.094 0.114 0.000 1.035 56 V CA -0.483 61.905 62.300 0.147 0.000 0.896 56 V CB 1.798 33.698 31.823 0.128 0.000 0.986 56 V HN -0.016 nan 8.190 nan 0.000 0.447 57 L N 2.952 124.258 121.223 0.139 0.000 2.200 57 L HA 0.383 4.724 4.340 0.002 0.000 0.200 57 L C 0.280 177.268 176.870 0.198 0.000 1.072 57 L CA 1.176 56.103 54.840 0.145 0.000 0.787 57 L CB 0.230 42.375 42.059 0.144 0.000 0.957 57 L HN 0.568 nan 8.230 nan 0.000 0.459 58 F N 0.268 120.248 119.950 0.049 0.000 2.574 58 F HA 0.692 5.220 4.527 0.002 0.000 0.313 58 F C -1.079 174.752 175.800 0.052 0.000 1.130 58 F CA -0.729 57.297 58.000 0.044 0.000 0.936 58 F CB 1.561 40.583 39.000 0.036 0.000 1.219 58 F HN -0.209 nan 8.300 nan 0.000 0.445 59 A N 4.309 126.773 122.820 -0.593 0.000 2.488 59 A HA 0.968 5.289 4.320 0.002 0.000 0.295 59 A C -1.722 175.580 177.584 -0.470 0.000 1.045 59 A CA 0.009 51.865 52.037 -0.302 0.000 0.703 59 A CB 1.287 20.241 19.000 -0.077 0.000 1.271 59 A HN 1.903 nan 8.150 nan 0.000 0.400 60 A N 0.934 123.664 122.820 -0.150 0.000 2.590 60 A HA 0.687 5.008 4.320 0.002 0.000 0.296 60 A C -1.180 176.491 177.584 0.145 0.000 1.050 60 A CA -0.320 51.681 52.037 -0.061 0.000 0.697 60 A CB 0.284 19.171 19.000 -0.187 0.000 1.277 60 A HN 2.177 nan 8.150 nan 0.000 0.411 61 Y N 0.554 120.888 120.300 0.056 0.000 2.602 61 Y HA 0.892 5.443 4.550 0.002 0.000 0.330 61 Y C -0.196 175.770 175.900 0.110 0.000 1.114 61 Y CA -0.721 57.451 58.100 0.119 0.000 1.182 61 Y CB 1.490 40.030 38.460 0.133 0.000 1.305 61 Y HN 0.853 nan 8.280 nan 0.000 0.502 62 K N 0.735 121.312 120.400 0.295 0.000 2.542 62 K HA 0.583 4.904 4.320 0.002 0.000 0.259 62 K C -1.987 174.794 176.600 0.302 0.000 0.932 62 K CA -0.952 55.435 56.287 0.166 0.000 0.820 62 K CB 2.338 34.904 32.500 0.109 0.000 1.345 62 K HN 0.943 nan 8.250 nan 0.000 0.432 63 V N 0.334 120.392 119.914 0.239 0.000 2.294 63 V HA 0.270 4.391 4.120 0.002 0.000 0.272 63 V C 1.109 177.323 176.094 0.200 0.000 1.027 63 V CA -0.366 62.068 62.300 0.224 0.000 0.823 63 V CB 0.864 32.791 31.823 0.172 0.000 1.030 63 V HN 0.997 nan 8.190 nan 0.000 0.457 64 E N 2.487 122.813 120.200 0.210 0.000 2.035 64 E HA -0.209 4.142 4.350 0.002 0.000 0.204 64 E C 0.235 176.996 176.600 0.269 0.000 1.025 64 E CA 2.393 58.918 56.400 0.209 0.000 0.835 64 E CB 0.037 29.853 29.700 0.194 0.000 0.764 64 E HN 0.964 nan 8.360 nan 0.000 0.457 65 H N -2.107 117.085 119.070 0.203 0.000 3.042 65 H HA 0.150 4.707 4.556 0.001 0.000 0.345 65 H C -2.447 172.998 175.328 0.194 0.000 1.052 65 H CA -1.543 54.605 56.048 0.166 0.000 1.311 65 H CB 1.943 31.792 29.762 0.145 0.000 1.810 65 H HN -0.178 nan 8.280 nan 0.000 0.505 66 P HA -0.016 nan 4.420 nan 0.000 0.239 66 P C 0.781 178.108 177.300 0.046 0.000 1.184 66 P CA 0.900 63.962 63.100 -0.063 0.000 0.760 66 P CB -0.061 31.586 31.700 -0.089 0.000 0.884 67 F N -1.548 118.197 119.950 -0.341 0.000 2.259 67 F HA 0.014 4.542 4.527 0.002 0.000 0.298 67 F C 0.968 176.463 175.800 -0.508 0.000 1.088 67 F CA 0.204 57.928 58.000 -0.461 0.000 1.358 67 F CB -0.028 38.530 39.000 -0.736 0.000 1.040 67 F HN -0.187 nan 8.300 nan 0.000 0.505 68 F N -0.460 119.686 119.950 0.327 0.000 2.492 68 F HA 0.581 5.108 4.527 0.000 0.000 0.327 68 F C 0.225 176.121 175.800 0.160 0.000 1.079 68 F CA -1.504 56.620 58.000 0.207 0.000 0.967 68 F CB 0.862 39.980 39.000 0.196 0.000 1.169 68 F HN -0.365 nan 8.300 nan 0.000 0.472 69 A N 3.647 126.655 122.820 0.313 0.000 2.302 69 A HA 0.793 5.114 4.320 0.002 0.000 0.295 69 A C -0.269 177.456 177.584 0.236 0.000 1.235 69 A CA -0.455 51.723 52.037 0.235 0.000 0.876 69 A CB 0.006 19.129 19.000 0.204 0.000 1.133 69 A HN 0.946 nan 8.150 nan 0.000 0.533 70 R N 1.674 122.316 120.500 0.237 0.000 5.532 70 R HA 0.317 4.658 4.340 0.002 0.000 0.254 70 R C -1.442 175.006 176.300 0.247 0.000 0.953 70 R CA -0.589 55.635 56.100 0.206 0.000 1.518 70 R CB -0.717 29.670 30.300 0.144 0.000 1.203 70 R HN 0.948 nan 8.270 nan 0.000 0.691 71 F N 0.568 120.557 119.950 0.065 0.000 2.594 71 F HA 0.775 5.303 4.527 0.002 0.000 0.335 71 F C -0.790 175.091 175.800 0.134 0.000 1.058 71 F CA -1.270 56.764 58.000 0.057 0.000 0.981 71 F CB 1.894 40.840 39.000 -0.089 0.000 1.289 71 F HN 0.338 nan 8.300 nan 0.000 0.490 72 K N 2.132 122.666 120.400 0.225 0.000 2.376 72 K HA 0.534 4.855 4.320 0.002 0.000 0.257 72 K C -1.764 175.000 176.600 0.274 0.000 0.939 72 K CA -0.844 55.537 56.287 0.156 0.000 0.809 72 K CB 2.292 34.879 32.500 0.144 0.000 1.121 72 K HN 0.598 nan 8.250 nan 0.000 0.425 73 L N 2.990 124.361 121.223 0.248 0.000 2.309 73 L HA 0.411 4.753 4.340 0.002 0.000 0.282 73 L C -0.552 176.461 176.870 0.238 0.000 1.036 73 L CA -0.183 54.828 54.840 0.286 0.000 0.806 73 L CB 1.114 43.355 42.059 0.302 0.000 1.220 73 L HN 0.519 nan 8.230 nan 0.000 0.429 74 R N 5.917 126.570 120.500 0.254 0.000 2.393 74 R HA 0.665 5.006 4.340 0.002 0.000 0.315 74 R C -1.649 174.836 176.300 0.308 0.000 0.952 74 R CA -0.494 55.758 56.100 0.253 0.000 0.842 74 R CB 0.757 31.221 30.300 0.273 0.000 1.163 74 R HN 0.710 nan 8.270 nan 0.000 0.450 75 I N 3.329 124.029 120.570 0.216 0.000 2.466 75 I HA 0.317 4.488 4.170 0.002 0.000 0.289 75 I C -0.746 175.465 176.117 0.157 0.000 1.026 75 I CA -0.868 60.555 61.300 0.205 0.000 1.078 75 I CB 2.195 40.274 38.000 0.131 0.000 1.249 75 I HN 0.525 nan 8.210 nan 0.000 0.429 76 Q N 5.155 125.076 119.800 0.201 0.000 2.330 76 Q HA 0.654 4.995 4.340 0.002 0.000 0.269 76 Q C -1.123 174.961 176.000 0.140 0.000 1.022 76 Q CA -0.488 55.397 55.803 0.136 0.000 0.796 76 Q CB 2.200 31.011 28.738 0.121 0.000 1.271 76 Q HN 0.836 nan 8.270 nan 0.000 0.450 77 T N -0.289 114.331 114.554 0.110 0.000 2.907 77 T HA 0.466 4.817 4.350 0.002 0.000 0.290 77 T C -0.086 174.712 174.700 0.164 0.000 1.066 77 T CA -0.773 61.425 62.100 0.163 0.000 1.012 77 T CB 1.327 70.317 68.868 0.203 0.000 1.184 77 T HN 0.517 nan 8.240 nan 0.000 0.522 78 T N 1.947 116.616 114.554 0.191 0.000 2.923 78 T HA 0.002 4.353 4.350 0.002 0.000 0.309 78 T C 0.401 175.188 174.700 0.145 0.000 1.059 78 T CA 0.280 62.464 62.100 0.139 0.000 1.133 78 T CB -0.018 68.913 68.868 0.104 0.000 1.053 78 T HN 0.719 nan 8.240 nan 0.000 0.530 79 E N 0.878 121.134 120.200 0.093 0.000 2.384 79 E HA 0.314 4.665 4.350 0.002 0.000 0.266 79 E C 1.037 177.692 176.600 0.092 0.000 1.012 79 E CA 0.516 56.965 56.400 0.081 0.000 0.901 79 E CB -0.012 29.719 29.700 0.052 0.000 0.967 79 E HN 0.972 nan 8.360 nan 0.000 0.435 80 G N 3.623 112.482 108.800 0.099 0.000 2.207 80 G HA2 -0.272 3.689 3.960 0.002 0.000 0.216 80 G HA3 -0.272 3.689 3.960 0.002 0.000 0.216 80 G C -1.098 173.912 174.900 0.184 0.000 1.053 80 G CA 0.192 45.353 45.100 0.103 0.000 0.764 80 G HN 0.493 nan 8.290 nan 0.000 0.495 81 Y N 0.186 120.496 120.300 0.018 0.000 2.275 81 Y HA 0.483 5.034 4.550 0.002 0.000 0.319 81 Y C -1.012 174.901 175.900 0.023 0.000 1.204 81 Y CA -1.709 56.403 58.100 0.020 0.000 1.136 81 Y CB 1.300 39.774 38.460 0.023 0.000 1.228 81 Y HN 0.198 nan 8.280 nan 0.000 0.413 82 D N 7.787 128.112 120.400 -0.125 0.000 2.348 82 D HA 0.319 4.960 4.640 0.002 0.000 0.253 82 D C -1.921 174.129 176.300 -0.416 0.000 1.161 82 D CA -2.030 51.854 54.000 -0.193 0.000 0.876 82 D CB 1.974 42.720 40.800 -0.090 0.000 1.160 82 D HN 0.331 nan 8.370 nan 0.000 0.459 83 P HA -0.150 nan 4.420 nan 0.000 0.218 83 P C 0.794 177.976 177.300 -0.196 0.000 1.148 83 P CA 1.370 64.298 63.100 -0.285 0.000 0.822 83 P CB 0.165 31.793 31.700 -0.120 0.000 0.784 84 K N -0.486 119.832 120.400 -0.137 0.000 2.113 84 K HA -0.202 4.119 4.320 0.002 0.000 0.208 84 K C 1.531 178.085 176.600 -0.076 0.000 1.047 84 K CA 1.841 58.079 56.287 -0.083 0.000 0.928 84 K CB -0.640 31.821 32.500 -0.065 0.000 0.716 84 K HN 0.187 nan 8.250 nan 0.000 0.446 85 D N 0.455 120.781 120.400 -0.125 0.000 2.123 85 D HA -0.063 4.578 4.640 0.002 0.000 0.200 85 D C 1.870 178.158 176.300 -0.020 0.000 0.976 85 D CA 1.222 55.191 54.000 -0.050 0.000 0.831 85 D CB -0.137 40.665 40.800 0.003 0.000 0.974 85 D HN 0.219 nan 8.370 nan 0.000 0.469 86 A N 0.357 123.063 122.820 -0.191 0.000 1.933 86 A HA -0.138 4.183 4.320 0.002 0.000 0.218 86 A C 2.033 179.643 177.584 0.043 0.000 1.175 86 A CA 0.969 52.999 52.037 -0.011 0.000 0.628 86 A CB -0.683 18.241 19.000 -0.126 0.000 0.814 86 A HN 0.242 nan 8.150 nan 0.000 0.444 87 L N -0.115 121.115 121.223 0.011 0.000 1.976 87 L HA -0.137 4.204 4.340 0.002 0.000 0.209 87 L C 2.264 179.169 176.870 0.057 0.000 1.071 87 L CA 2.281 57.154 54.840 0.055 0.000 0.746 87 L CB -0.718 41.375 42.059 0.058 0.000 0.890 87 L HN 0.335 nan 8.230 nan 0.000 0.432 88 K N -0.437 119.985 120.400 0.038 0.000 2.032 88 K HA -0.253 4.068 4.320 0.002 0.000 0.218 88 K C 1.975 178.609 176.600 0.056 0.000 1.054 88 K CA 1.967 58.279 56.287 0.042 0.000 0.941 88 K CB -0.470 32.050 32.500 0.033 0.000 0.720 88 K HN 0.403 nan 8.250 nan 0.000 0.449 89 N N 0.407 119.152 118.700 0.075 0.000 2.149 89 N HA -0.153 4.588 4.740 0.002 0.000 0.188 89 N C 1.665 177.217 175.510 0.070 0.000 1.019 89 N CA 1.328 54.426 53.050 0.081 0.000 0.857 89 N CB -0.302 38.256 38.487 0.118 0.000 0.997 89 N HN 0.252 nan 8.380 nan 0.000 0.426 90 A N 0.730 123.594 122.820 0.074 0.000 1.877 90 A HA -0.151 4.170 4.320 0.002 0.000 0.216 90 A C 2.685 180.301 177.584 0.052 0.000 1.186 90 A CA 1.483 53.558 52.037 0.063 0.000 0.620 90 A CB -1.022 18.019 19.000 0.068 0.000 0.822 90 A HN 0.471 nan 8.150 nan 0.000 0.443 91 C N -0.269 119.065 119.300 0.057 0.000 2.413 91 C HA -0.117 4.344 4.460 0.002 0.000 0.276 91 C C 2.582 177.595 174.990 0.039 0.000 1.248 91 C CA 1.113 60.162 59.018 0.051 0.000 1.742 91 C CB -1.826 25.950 27.740 0.061 0.000 2.017 91 C HN 0.663 nan 8.230 nan 0.000 0.481 92 N N 0.955 119.677 118.700 0.038 0.000 2.084 92 N HA -0.121 4.620 4.740 0.002 0.000 0.190 92 N C 1.975 177.501 175.510 0.027 0.000 1.030 92 N CA 1.607 54.675 53.050 0.031 0.000 0.849 92 N CB -0.586 37.921 38.487 0.032 0.000 1.012 92 N HN 0.452 nan 8.380 nan 0.000 0.423 93 S N 0.265 115.984 115.700 0.030 0.000 2.359 93 S HA -0.091 4.380 4.470 0.002 0.000 0.223 93 S C 1.913 176.525 174.600 0.019 0.000 1.039 93 S CA 1.020 59.235 58.200 0.025 0.000 1.042 93 S CB -0.423 62.794 63.200 0.029 0.000 0.915 93 S HN 0.246 nan 8.310 nan 0.000 0.439 94 I N 1.324 121.905 120.570 0.019 0.000 2.087 94 I HA -0.273 3.898 4.170 0.002 0.000 0.240 94 I C 2.206 178.328 176.117 0.009 0.000 1.054 94 I CA 1.722 63.029 61.300 0.011 0.000 1.311 94 I CB -0.521 37.485 38.000 0.010 0.000 1.024 94 I HN 0.357 nan 8.210 nan 0.000 0.402 95 I N 0.732 121.309 120.570 0.012 0.000 2.163 95 I HA -0.324 3.847 4.170 0.002 0.000 0.243 95 I C 2.138 178.260 176.117 0.009 0.000 1.085 95 I CA 1.581 62.886 61.300 0.009 0.000 1.347 95 I CB -0.704 37.304 38.000 0.013 0.000 1.044 95 I HN 0.330 nan 8.210 nan 0.000 0.408 96 N N 1.106 119.814 118.700 0.013 0.000 2.192 96 N HA -0.191 4.550 4.740 0.002 0.000 0.188 96 N C 1.693 177.211 175.510 0.013 0.000 1.013 96 N CA 1.284 54.343 53.050 0.014 0.000 0.863 96 N CB -0.238 38.259 38.487 0.016 0.000 0.990 96 N HN 0.397 nan 8.380 nan 0.000 0.430 97 K N 0.070 120.476 120.400 0.011 0.000 2.044 97 K HA 0.119 4.440 4.320 0.002 0.000 0.204 97 K C 1.967 178.571 176.600 0.007 0.000 1.049 97 K CA 0.560 56.853 56.287 0.010 0.000 0.945 97 K CB -0.069 32.435 32.500 0.008 0.000 0.724 97 K HN 0.079 nan 8.250 nan 0.000 0.440 98 L N 0.030 121.253 121.223 -0.000 0.000 2.017 98 L HA -0.111 4.230 4.340 0.002 0.000 0.208 98 L C 2.552 179.418 176.870 -0.006 0.000 1.073 98 L CA 1.500 56.334 54.840 -0.010 0.000 0.745 98 L CB -0.955 41.093 42.059 -0.018 0.000 0.894 98 L HN 0.364 nan 8.230 nan 0.000 0.432 99 G N -0.362 108.438 108.800 0.000 0.000 2.475 99 G HA2 -0.264 3.697 3.960 0.002 0.000 0.220 99 G HA3 -0.264 3.697 3.960 0.002 0.000 0.220 99 G C 1.663 176.573 174.900 0.016 0.000 1.125 99 G CA 0.973 46.076 45.100 0.006 0.000 0.755 99 G HN 0.496 nan 8.290 nan 0.000 0.565 100 A N -0.180 122.652 122.820 0.019 0.000 1.984 100 A HA 0.379 4.700 4.320 0.002 0.000 0.214 100 A C 2.245 179.854 177.584 0.040 0.000 1.173 100 A CA 0.646 52.700 52.037 0.029 0.000 0.673 100 A CB -0.221 18.794 19.000 0.025 0.000 0.830 100 A HN 0.338 nan 8.150 nan 0.000 0.453 101 L N -0.259 120.984 121.223 0.033 0.000 1.943 101 L HA -0.255 4.086 4.340 0.002 0.000 0.215 101 L C 2.522 179.436 176.870 0.073 0.000 1.074 101 L CA 2.515 57.383 54.840 0.047 0.000 0.759 101 L CB -0.452 41.617 42.059 0.016 0.000 0.888 101 L HN 0.468 nan 8.230 nan 0.000 0.433 102 K N -0.875 119.542 120.400 0.028 0.000 2.090 102 K HA -0.283 4.039 4.320 0.002 0.000 0.218 102 K C 1.757 178.420 176.600 0.105 0.000 1.055 102 K CA 2.897 59.202 56.287 0.029 0.000 0.941 102 K CB -0.351 32.143 32.500 -0.011 0.000 0.722 102 K HN 0.445 nan 8.250 nan 0.000 0.458 103 T N 0.655 115.258 114.554 0.082 0.000 2.708 103 T HA -0.104 4.247 4.350 0.002 0.000 0.266 103 T C 1.606 176.373 174.700 0.112 0.000 1.037 103 T CA 1.470 63.623 62.100 0.087 0.000 1.146 103 T CB -0.462 68.440 68.868 0.057 0.000 0.865 103 T HN 0.277 nan 8.240 nan 0.000 0.435 104 N N 0.698 119.463 118.700 0.109 0.000 2.149 104 N HA -0.030 4.711 4.740 0.002 0.000 0.188 104 N C 1.455 177.048 175.510 0.138 0.000 1.019 104 N CA 0.806 53.918 53.050 0.104 0.000 0.857 104 N CB -0.545 37.995 38.487 0.088 0.000 0.997 104 N HN 0.417 nan 8.380 nan 0.000 0.426 105 F N 2.279 122.250 119.950 0.035 0.000 2.146 105 F HA -0.122 4.407 4.527 0.002 0.000 0.298 105 F C 2.116 177.973 175.800 0.095 0.000 1.096 105 F CA 1.216 59.247 58.000 0.051 0.000 1.275 105 F CB 0.072 39.080 39.000 0.013 0.000 1.008 105 F HN 0.007 nan 8.300 nan 0.000 0.480 106 E N -0.107 120.271 120.200 0.297 0.000 2.058 106 E HA -0.202 4.149 4.350 0.002 0.000 0.194 106 E C 2.098 178.772 176.600 0.122 0.000 0.997 106 E CA 2.020 58.560 56.400 0.234 0.000 0.801 106 E CB -1.261 28.554 29.700 0.192 0.000 0.746 106 E HN 0.426 nan 8.360 nan 0.000 0.450 107 T N 1.656 116.257 114.554 0.079 0.000 2.778 107 T HA -0.166 4.186 4.350 0.002 0.000 0.269 107 T C 1.615 176.312 174.700 -0.004 0.000 1.050 107 T CA 1.346 63.467 62.100 0.036 0.000 1.137 107 T CB -0.027 68.859 68.868 0.031 0.000 0.860 107 T HN 0.099 nan 8.240 nan 0.000 0.468 108 E N 0.005 120.179 120.200 -0.044 0.000 2.024 108 E HA -0.025 4.326 4.350 0.002 0.000 0.190 108 E C 1.857 178.395 176.600 -0.105 0.000 0.974 108 E CA 0.359 56.699 56.400 -0.101 0.000 0.810 108 E CB -0.689 28.912 29.700 -0.165 0.000 0.775 108 E HN 0.584 nan 8.360 nan 0.000 0.453 109 W N 2.741 123.813 121.300 -0.381 0.000 2.269 109 W HA -0.347 4.314 4.660 0.002 0.000 0.336 109 W C 1.399 177.841 176.519 -0.129 0.000 1.333 109 W CA 2.225 59.396 57.345 -0.290 0.000 1.299 109 W CB -0.479 28.808 29.460 -0.288 0.000 1.126 109 W HN 0.110 nan 8.180 nan 0.000 0.474 110 N N 0.663 119.329 118.700 -0.057 0.000 2.192 110 N HA -0.211 4.531 4.740 0.002 0.000 0.188 110 N C 1.819 177.215 175.510 -0.190 0.000 1.013 110 N CA 2.002 54.974 53.050 -0.130 0.000 0.863 110 N CB -1.116 37.373 38.487 0.002 0.000 0.990 110 N HN 0.340 nan 8.380 nan 0.000 0.430 111 L N 0.331 121.459 121.223 -0.159 0.000 2.044 111 L HA -0.078 4.263 4.340 0.002 0.000 0.205 111 L C 0.801 177.561 176.870 -0.183 0.000 1.075 111 L CA 0.791 55.548 54.840 -0.138 0.000 0.747 111 L CB -0.433 41.568 42.059 -0.098 0.000 0.903 111 L HN 0.176 nan 8.230 nan 0.000 0.435 112 Q N 1.073 120.725 119.800 -0.247 0.000 2.369 112 Q HA 0.031 4.372 4.340 0.002 0.000 0.295 112 Q C -0.182 175.662 176.000 -0.261 0.000 1.075 112 Q CA 0.607 56.261 55.803 -0.248 0.000 0.941 112 Q CB 0.312 28.881 28.738 -0.283 0.000 1.260 112 Q HN 0.197 nan 8.270 nan 0.000 0.417 113 T N 2.627 117.071 114.554 -0.183 0.000 2.799 113 T HA 0.641 4.992 4.350 0.002 0.000 0.286 113 T C 0.450 175.059 174.700 -0.152 0.000 0.973 113 T CA -0.728 61.279 62.100 -0.154 0.000 1.035 113 T CB 0.641 69.449 68.868 -0.101 0.000 0.932 113 T HN 0.499 nan 8.240 nan 0.000 0.469 114 L N 0.000 121.134 121.223 -0.149 0.000 2.949 114 L HA 0.000 4.341 4.340 0.002 0.000 0.249 114 L CA 0.000 54.765 54.840 -0.124 0.000 0.813 114 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502