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 2ja8_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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 N N 1.834 120.511 118.700 -0.037 0.000 2.467 2 N HA 0.219 4.959 4.740 0.000 0.000 0.184 2 N C 0.198 175.663 175.510 -0.075 0.000 1.106 2 N CA 0.780 53.803 53.050 -0.046 0.000 0.892 2 N CB 0.246 38.714 38.487 -0.032 0.000 0.969 2 N HN 0.469 nan 8.380 nan 0.000 0.454 3 A N 3.749 126.522 122.820 -0.079 0.000 2.540 3 A HA 0.075 4.395 4.320 0.000 0.000 0.264 3 A C -1.265 176.249 177.584 -0.118 0.000 1.080 3 A CA -0.730 51.246 52.037 -0.102 0.000 0.776 3 A CB -0.313 18.640 19.000 -0.078 0.000 1.011 3 A HN 0.154 nan 8.150 nan 0.000 0.514 4 P HA 0.066 nan 4.420 nan 0.000 0.273 4 P C -0.661 176.502 177.300 -0.227 0.000 1.258 4 P CA -0.309 62.682 63.100 -0.182 0.000 0.802 4 P CB 0.522 32.109 31.700 -0.188 0.000 1.040 5 D N 0.670 120.854 120.400 -0.360 0.000 2.295 5 D HA 0.075 4.715 4.640 0.000 0.000 0.248 5 D C 1.572 177.508 176.300 -0.606 0.000 1.154 5 D CA -0.336 53.330 54.000 -0.557 0.000 0.857 5 D CB 0.842 41.060 40.800 -0.969 0.000 1.117 5 D HN 0.168 nan 8.370 nan 0.000 0.468 6 R N 2.464 122.778 120.500 -0.311 0.000 2.196 6 R HA -0.236 4.104 4.340 0.000 0.000 0.244 6 R C 2.016 178.285 176.300 -0.050 0.000 1.121 6 R CA 1.465 57.507 56.100 -0.097 0.000 0.930 6 R CB -1.229 29.111 30.300 0.066 0.000 0.890 6 R HN 0.647 nan 8.270 nan 0.000 0.435 7 F N 1.137 121.125 119.950 0.064 0.000 2.500 7 F HA -0.079 4.448 4.527 0.000 0.000 0.294 7 F C 1.047 176.574 175.800 -0.456 0.000 1.101 7 F CA 0.687 58.567 58.000 -0.201 0.000 1.484 7 F CB -0.828 38.009 39.000 -0.273 0.000 1.110 7 F HN 0.109 nan 8.300 nan 0.000 0.603 8 E N 0.597 120.597 120.200 -0.333 0.000 2.494 8 E HA 0.095 4.445 4.350 0.000 0.000 0.193 8 E C 1.601 178.171 176.600 -0.051 0.000 1.074 8 E CA -0.039 56.236 56.400 -0.209 0.000 0.867 8 E CB -0.131 29.410 29.700 -0.266 0.000 0.924 8 E HN 0.593 nan 8.360 nan 0.000 0.502 9 L N -0.330 120.967 121.223 0.123 0.000 2.592 9 L HA 0.116 4.456 4.340 0.000 0.000 0.227 9 L C 1.176 178.349 176.870 0.505 0.000 1.127 9 L CA 0.463 55.507 54.840 0.340 0.000 0.884 9 L CB -0.061 42.251 42.059 0.422 0.000 1.065 9 L HN 0.254 nan 8.230 nan 0.000 0.457 10 F N -4.100 115.900 119.950 0.084 0.000 3.020 10 F HA 0.304 4.831 4.527 0.000 0.000 0.392 10 F C 0.152 175.997 175.800 0.075 0.000 1.018 10 F CA -0.671 57.376 58.000 0.078 0.000 1.045 10 F CB 0.389 39.435 39.000 0.076 0.000 1.261 10 F HN -0.340 nan 8.300 nan 0.000 0.549 11 L N 4.297 125.319 121.223 -0.335 0.000 2.255 11 L HA 0.427 4.767 4.340 0.000 0.000 0.289 11 L C -0.133 176.687 176.870 -0.083 0.000 1.046 11 L CA -0.518 54.201 54.840 -0.201 0.000 0.816 11 L CB 0.986 42.882 42.059 -0.272 0.000 1.197 11 L HN 0.130 nan 8.230 nan 0.000 0.427 12 L N 2.768 123.965 121.223 -0.044 0.000 2.492 12 L HA 0.317 4.658 4.340 0.000 0.000 0.280 12 L C 1.212 178.059 176.870 -0.037 0.000 1.240 12 L CA 0.589 55.408 54.840 -0.034 0.000 0.831 12 L CB 0.083 42.125 42.059 -0.027 0.000 1.100 12 L HN 0.660 nan 8.230 nan 0.000 0.505 13 G N -0.137 108.641 108.800 -0.036 0.000 2.671 13 G HA2 0.342 4.302 3.960 0.000 0.000 0.275 13 G HA3 0.342 4.302 3.960 0.000 0.000 0.275 13 G C -0.723 174.158 174.900 -0.032 0.000 1.368 13 G CA -0.686 44.395 45.100 -0.031 0.000 1.044 13 G HN 0.579 nan 8.290 nan 0.000 0.543 14 E N 0.165 120.348 120.200 -0.029 0.000 2.606 14 E HA 0.317 4.667 4.350 0.000 0.000 0.248 14 E C 0.802 177.384 176.600 -0.030 0.000 1.005 14 E CA 0.976 57.359 56.400 -0.028 0.000 0.946 14 E CB -0.031 29.654 29.700 -0.025 0.000 0.928 14 E HN 0.972 nan 8.360 nan 0.000 0.494 15 G N 4.152 112.935 108.800 -0.029 0.000 2.402 15 G HA2 -0.283 3.677 3.960 0.000 0.000 0.241 15 G HA3 -0.283 3.677 3.960 0.000 0.000 0.241 15 G C -0.438 174.442 174.900 -0.034 0.000 0.871 15 G CA 0.354 45.437 45.100 -0.030 0.000 1.232 15 G HN 0.587 nan 8.290 nan 0.000 0.369 16 E N 0.254 120.433 120.200 -0.036 0.000 2.422 16 E HA 0.430 4.780 4.350 0.000 0.000 0.289 16 E C -0.679 175.895 176.600 -0.044 0.000 0.985 16 E CA -0.705 55.670 56.400 -0.041 0.000 0.812 16 E CB 1.568 31.243 29.700 -0.042 0.000 1.226 16 E HN 0.365 nan 8.360 nan 0.000 0.419 17 S N 1.626 117.293 115.700 -0.055 0.000 2.621 17 S HA 0.278 4.748 4.470 0.000 0.000 0.302 17 S C 0.826 175.375 174.600 -0.085 0.000 1.093 17 S CA -0.878 57.283 58.200 -0.065 0.000 1.017 17 S CB 1.616 64.772 63.200 -0.072 0.000 1.077 17 S HN 0.379 nan 8.310 nan 0.000 0.517 18 K N 0.590 120.937 120.400 -0.089 0.000 2.057 18 K HA 0.086 4.406 4.320 0.000 0.000 0.207 18 K C 0.291 176.756 176.600 -0.226 0.000 1.049 18 K CA 1.211 57.431 56.287 -0.112 0.000 0.931 18 K CB -0.254 32.196 32.500 -0.083 0.000 0.714 18 K HN 0.505 nan 8.250 nan 0.000 0.440 19 L N 0.607 121.687 121.223 -0.237 0.000 2.334 19 L HA 0.382 4.722 4.340 0.000 0.000 0.273 19 L C -0.175 176.572 176.870 -0.205 0.000 1.013 19 L CA -0.691 53.954 54.840 -0.325 0.000 0.816 19 L CB 1.885 43.725 42.059 -0.365 0.000 1.278 19 L HN -0.153 nan 8.230 nan 0.000 0.431 20 K N 3.561 123.841 120.400 -0.201 0.000 2.601 20 K HA 0.526 4.846 4.320 0.000 0.000 0.249 20 K C -1.602 174.937 176.600 -0.103 0.000 0.966 20 K CA -0.421 55.796 56.287 -0.116 0.000 0.827 20 K CB 1.698 34.147 32.500 -0.084 0.000 1.178 20 K HN 0.539 nan 8.250 nan 0.000 0.437 21 I N 4.177 124.702 120.570 -0.074 0.000 2.359 21 I HA 0.209 4.379 4.170 0.000 0.000 0.284 21 I C -0.700 175.404 176.117 -0.021 0.000 1.018 21 I CA -0.664 60.608 61.300 -0.047 0.000 1.173 21 I CB 1.332 39.303 38.000 -0.048 0.000 1.326 21 I HN 0.449 nan 8.210 nan 0.000 0.462 22 D N 8.701 129.099 120.400 -0.004 0.000 2.168 22 D HA 0.306 4.946 4.640 0.000 0.000 0.246 22 D C -2.350 173.959 176.300 0.015 0.000 1.050 22 D CA -1.258 52.745 54.000 0.005 0.000 0.857 22 D CB 2.001 42.808 40.800 0.011 0.000 1.169 22 D HN 0.236 nan 8.370 nan 0.000 0.453 23 P HA 0.053 nan 4.420 nan 0.000 0.280 23 P C -0.218 177.094 177.300 0.020 0.000 1.300 23 P CA -0.366 62.743 63.100 0.015 0.000 0.785 23 P CB 0.879 32.584 31.700 0.009 0.000 0.874 24 D N 3.266 123.684 120.400 0.029 0.000 2.425 24 D HA 0.007 4.647 4.640 0.000 0.000 0.247 24 D C 0.823 177.134 176.300 0.019 0.000 1.147 24 D CA 0.393 54.411 54.000 0.030 0.000 0.879 24 D CB 0.994 41.821 40.800 0.045 0.000 1.179 24 D HN 0.284 nan 8.370 nan 0.000 0.456 25 T N 1.582 116.144 114.554 0.013 0.000 3.015 25 T HA 0.017 4.367 4.350 0.000 0.000 0.250 25 T C 1.646 176.347 174.700 0.002 0.000 1.057 25 T CA -0.178 61.927 62.100 0.008 0.000 1.066 25 T CB 0.294 69.166 68.868 0.006 0.000 0.959 25 T HN 0.331 nan 8.240 nan 0.000 0.488 26 K N 2.113 122.513 120.400 0.000 0.000 2.228 26 K HA 0.091 4.411 4.320 0.000 0.000 0.205 26 K C 0.837 177.428 176.600 -0.015 0.000 1.045 26 K CA 0.983 57.264 56.287 -0.010 0.000 0.931 26 K CB -0.277 32.213 32.500 -0.016 0.000 0.727 26 K HN 0.567 nan 8.250 nan 0.000 0.458 27 A N 1.400 124.214 122.820 -0.010 0.000 2.540 27 A HA 0.382 4.702 4.320 0.000 0.000 0.297 27 A C -2.729 174.855 177.584 0.001 0.000 1.056 27 A CA -1.394 50.636 52.037 -0.011 0.000 0.700 27 A CB 1.275 20.258 19.000 -0.028 0.000 1.280 27 A HN -0.148 nan 8.150 nan 0.000 0.398 28 P HA -0.013 nan 4.420 nan 0.000 0.265 28 P C -0.079 177.230 177.300 0.014 0.000 1.187 28 P CA 0.308 63.414 63.100 0.009 0.000 0.766 28 P CB 0.328 32.033 31.700 0.009 0.000 0.820 29 N N 0.644 119.352 118.700 0.014 0.000 2.527 29 N HA -0.158 4.582 4.740 0.000 0.000 0.293 29 N C -1.089 174.431 175.510 0.017 0.000 1.283 29 N CA 1.343 54.399 53.050 0.011 0.000 0.702 29 N CB -1.035 37.459 38.487 0.011 0.000 0.937 29 N HN 0.785 nan 8.380 nan 0.000 0.536 30 A N 1.233 124.066 122.820 0.022 0.000 2.583 30 A HA 0.696 5.016 4.320 0.000 0.000 0.292 30 A C -1.105 176.506 177.584 0.045 0.000 1.045 30 A CA -0.328 51.737 52.037 0.047 0.000 0.672 30 A CB 1.656 20.698 19.000 0.069 0.000 1.283 30 A HN 0.322 nan 8.150 nan 0.000 0.419 31 V N -0.257 119.695 119.914 0.064 0.000 3.159 31 V HA 0.749 4.869 4.120 0.000 0.000 0.308 31 V C -0.890 175.259 176.094 0.092 0.000 1.190 31 V CA -0.682 61.653 62.300 0.059 0.000 1.037 31 V CB 2.267 34.112 31.823 0.036 0.000 1.060 31 V HN 1.038 nan 8.190 nan 0.000 0.437 32 V N 3.156 123.119 119.914 0.081 0.000 2.447 32 V HA 0.528 4.648 4.120 0.000 0.000 0.292 32 V C -0.633 175.515 176.094 0.090 0.000 1.021 32 V CA -0.216 62.147 62.300 0.106 0.000 0.850 32 V CB 1.428 33.305 31.823 0.090 0.000 1.005 32 V HN 0.647 nan 8.190 nan 0.000 0.426 33 I N 3.438 124.094 120.570 0.144 0.000 2.330 33 I HA 0.344 4.514 4.170 0.000 0.000 0.289 33 I C 0.311 176.514 176.117 0.143 0.000 1.001 33 I CA -0.118 61.233 61.300 0.086 0.000 1.193 33 I CB 1.877 39.928 38.000 0.084 0.000 1.345 33 I HN 0.459 nan 8.210 nan 0.000 0.461 34 T N 6.876 121.422 114.554 -0.014 0.000 2.747 34 T HA 0.366 4.716 4.350 0.000 0.000 0.301 34 T C -0.296 174.302 174.700 -0.169 0.000 0.952 34 T CA -0.175 61.917 62.100 -0.015 0.000 0.983 34 T CB -0.266 68.590 68.868 -0.020 0.000 0.930 34 T HN 0.089 nan 8.240 nan 0.000 0.494 35 F N 3.266 122.948 119.950 -0.448 0.000 2.421 35 F HA 0.307 4.834 4.527 0.000 0.000 0.358 35 F C 1.132 176.697 175.800 -0.392 0.000 1.115 35 F CA -0.875 56.800 58.000 -0.541 0.000 1.160 35 F CB 0.574 38.877 39.000 -1.161 0.000 1.123 35 F HN 0.333 nan 8.300 nan 0.000 0.508 36 E N 3.118 123.262 120.200 -0.092 0.000 2.283 36 E HA 0.176 4.526 4.350 0.000 0.000 0.267 36 E C 0.100 176.703 176.600 0.006 0.000 1.045 36 E CA -0.567 55.808 56.400 -0.042 0.000 0.884 36 E CB 0.820 30.493 29.700 -0.044 0.000 1.106 36 E HN 0.288 nan 8.360 nan 0.000 0.408 37 K N 1.396 121.816 120.400 0.035 0.000 3.490 37 K HA -0.205 4.115 4.320 0.000 0.000 0.273 37 K C -0.105 176.572 176.600 0.129 0.000 0.916 37 K CA 0.954 57.293 56.287 0.087 0.000 0.718 37 K CB -1.086 31.459 32.500 0.075 0.000 1.477 37 K HN 0.438 nan 8.250 nan 0.000 0.452 38 E N 0.037 120.312 120.200 0.125 0.000 2.442 38 E HA 0.522 4.872 4.350 0.000 0.000 0.271 38 E C -0.087 176.670 176.600 0.263 0.000 1.002 38 E CA -0.397 56.115 56.400 0.187 0.000 0.864 38 E CB 1.786 31.575 29.700 0.149 0.000 1.573 38 E HN 0.298 nan 8.360 nan 0.000 0.456 39 D N -1.825 118.811 120.400 0.395 0.000 3.213 39 D HA 0.067 4.707 4.640 0.000 0.000 0.357 39 D C 0.862 177.227 176.300 0.108 0.000 1.446 39 D CA -0.344 53.815 54.000 0.266 0.000 0.893 39 D CB -0.041 40.838 40.800 0.131 0.000 1.466 39 D HN 0.342 nan 8.370 nan 0.000 0.541 40 H N 0.286 119.386 119.070 0.050 0.000 2.255 40 H HA -0.150 4.406 4.556 0.000 0.000 0.290 40 H C 1.616 176.947 175.328 0.005 0.000 1.087 40 H CA 2.785 58.850 56.048 0.029 0.000 1.213 40 H CB -0.902 28.883 29.762 0.038 0.000 1.349 40 H HN 0.519 nan 8.280 nan 0.000 0.487 41 T N 1.124 115.779 114.554 0.169 0.000 2.634 41 T HA -0.256 4.094 4.350 0.000 0.000 0.256 41 T C 2.153 176.879 174.700 0.044 0.000 1.131 41 T CA 2.233 64.383 62.100 0.084 0.000 1.149 41 T CB -0.622 68.295 68.868 0.082 0.000 0.849 41 T HN 0.240 nan 8.240 nan 0.000 0.457 42 L N -0.329 120.940 121.223 0.077 0.000 2.554 42 L HA 0.367 4.707 4.340 0.000 0.000 0.225 42 L C 2.231 179.062 176.870 -0.065 0.000 1.104 42 L CA 0.771 55.647 54.840 0.060 0.000 0.866 42 L CB -0.250 41.908 42.059 0.165 0.000 1.047 42 L HN 0.306 nan 8.230 nan 0.000 0.468 43 G N -0.255 108.388 108.800 -0.262 0.000 2.425 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.213 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.213 43 G C 1.281 175.756 174.900 -0.709 0.000 1.201 43 G CA 0.637 45.263 45.100 -0.790 0.000 0.799 43 G HN 0.391 nan 8.290 nan 0.000 0.534 44 N N 0.152 118.473 118.700 -0.631 0.000 2.132 44 N HA -0.124 4.616 4.740 0.000 0.000 0.191 44 N C 2.075 177.311 175.510 -0.458 0.000 1.015 44 N CA 1.108 53.701 53.050 -0.761 0.000 0.864 44 N CB -0.336 37.960 38.487 -0.318 0.000 1.006 44 N HN 0.218 nan 8.380 nan 0.000 0.430 45 L N 0.850 121.906 121.223 -0.278 0.000 1.976 45 L HA 0.062 4.402 4.340 0.000 0.000 0.209 45 L C 1.760 178.529 176.870 -0.168 0.000 1.071 45 L CA 1.510 56.246 54.840 -0.174 0.000 0.746 45 L CB -0.659 41.341 42.059 -0.097 0.000 0.890 45 L HN 0.249 nan 8.230 nan 0.000 0.432 46 I N -0.564 119.909 120.570 -0.163 0.000 3.241 46 I HA -0.144 4.026 4.170 0.000 0.000 0.280 46 I C 2.219 178.242 176.117 -0.157 0.000 1.320 46 I CA 0.250 61.489 61.300 -0.101 0.000 1.413 46 I CB -0.478 37.504 38.000 -0.030 0.000 1.060 46 I HN 0.310 nan 8.210 nan 0.000 0.500 47 R N 1.262 121.589 120.500 -0.289 0.000 2.121 47 R HA 0.184 4.524 4.340 0.000 0.000 0.206 47 R C 2.211 178.361 176.300 -0.250 0.000 1.094 47 R CA 1.266 57.168 56.100 -0.330 0.000 1.055 47 R CB -0.268 29.662 30.300 -0.617 0.000 0.964 47 R HN 0.245 nan 8.270 nan 0.000 0.473 48 A N 1.623 124.300 122.820 -0.239 0.000 1.855 48 A HA -0.099 4.221 4.320 0.000 0.000 0.215 48 A C 1.941 179.457 177.584 -0.113 0.000 1.191 48 A CA 1.237 53.175 52.037 -0.166 0.000 0.613 48 A CB -0.488 18.424 19.000 -0.148 0.000 0.829 48 A HN 0.258 nan 8.150 nan 0.000 0.442 49 E N -0.218 119.924 120.200 -0.096 0.000 2.160 49 E HA -0.166 4.185 4.350 0.000 0.000 0.195 49 E C 1.877 178.451 176.600 -0.044 0.000 0.991 49 E CA 0.774 57.140 56.400 -0.056 0.000 0.810 49 E CB -0.349 29.327 29.700 -0.040 0.000 0.742 49 E HN 0.630 nan 8.360 nan 0.000 0.466 50 L N 0.399 121.585 121.223 -0.062 0.000 2.465 50 L HA -0.116 4.224 4.340 0.000 0.000 0.224 50 L C 1.919 178.754 176.870 -0.058 0.000 1.145 50 L CA 0.173 54.985 54.840 -0.047 0.000 0.834 50 L CB 0.071 42.093 42.059 -0.061 0.000 0.944 50 L HN 0.097 nan 8.230 nan 0.000 0.451 51 L N -0.488 120.689 121.223 -0.077 0.000 2.591 51 L HA 0.039 4.379 4.340 0.000 0.000 0.228 51 L C 1.665 178.515 176.870 -0.034 0.000 1.133 51 L CA 0.833 55.631 54.840 -0.071 0.000 0.880 51 L CB -0.615 41.388 42.059 -0.094 0.000 1.033 51 L HN 0.206 nan 8.230 nan 0.000 0.450 52 N N -0.659 118.029 118.700 -0.020 0.000 2.258 52 N HA -0.081 4.659 4.740 0.000 0.000 0.183 52 N C 0.329 175.850 175.510 0.018 0.000 1.029 52 N CA 0.399 53.447 53.050 -0.003 0.000 0.857 52 N CB -0.410 38.075 38.487 -0.004 0.000 1.008 52 N HN 0.208 nan 8.380 nan 0.000 0.433 53 D N 2.387 122.807 120.400 0.033 0.000 2.950 53 D HA -0.138 4.502 4.640 0.000 0.000 0.265 53 D C 0.775 177.120 176.300 0.075 0.000 1.405 53 D CA 0.139 54.183 54.000 0.072 0.000 0.998 53 D CB 0.307 41.174 40.800 0.111 0.000 1.154 53 D HN 0.009 nan 8.370 nan 0.000 0.586 54 R N 3.308 123.846 120.500 0.063 0.000 2.249 54 R HA -0.119 4.222 4.340 0.000 0.000 0.230 54 R C 1.528 177.881 176.300 0.089 0.000 1.121 54 R CA 0.529 56.664 56.100 0.058 0.000 0.997 54 R CB 0.006 30.331 30.300 0.041 0.000 0.867 54 R HN 0.451 nan 8.270 nan 0.000 0.465 55 K N 0.362 120.849 120.400 0.146 0.000 2.366 55 K HA 0.070 4.390 4.320 0.000 0.000 0.198 55 K C 0.346 177.055 176.600 0.183 0.000 1.044 55 K CA 0.208 56.637 56.287 0.237 0.000 0.973 55 K CB 0.302 33.096 32.500 0.490 0.000 0.767 55 K HN -0.060 nan 8.250 nan 0.000 0.475 56 V N 3.059 123.040 119.914 0.112 0.000 2.372 56 V HA 0.054 4.174 4.120 0.000 0.000 0.261 56 V C 1.624 177.750 176.094 0.053 0.000 1.055 56 V CA 0.021 62.345 62.300 0.040 0.000 0.930 56 V CB 0.639 32.465 31.823 0.004 0.000 1.031 56 V HN 0.146 nan 8.190 nan 0.000 0.479 57 L N 4.997 126.263 121.223 0.073 0.000 2.141 57 L HA 0.079 4.419 4.340 0.000 0.000 0.209 57 L C 0.478 177.466 176.870 0.196 0.000 1.094 57 L CA 1.516 56.423 54.840 0.112 0.000 0.763 57 L CB -0.063 42.059 42.059 0.106 0.000 0.908 57 L HN 0.596 nan 8.230 nan 0.000 0.437 58 F N -0.713 119.239 119.950 0.003 0.000 2.688 58 F HA 0.622 5.149 4.527 0.000 0.000 0.308 58 F C -1.579 174.226 175.800 0.009 0.000 1.117 58 F CA -0.840 57.163 58.000 0.007 0.000 0.976 58 F CB 1.252 40.258 39.000 0.010 0.000 1.291 58 F HN -0.312 nan 8.300 nan 0.000 0.439 59 A N 3.785 125.809 122.820 -1.326 0.000 2.511 59 A HA 0.883 5.204 4.320 0.000 0.000 0.292 59 A C -1.891 175.181 177.584 -0.854 0.000 1.045 59 A CA 0.123 51.577 52.037 -0.971 0.000 0.870 59 A CB 0.592 19.353 19.000 -0.398 0.000 1.361 59 A HN 1.990 nan 8.150 nan 0.000 0.396 60 A N 1.688 124.118 122.820 -0.650 0.000 2.569 60 A HA 1.026 5.346 4.320 0.000 0.000 0.290 60 A C -0.918 176.704 177.584 0.063 0.000 1.136 60 A CA -0.253 51.664 52.037 -0.200 0.000 0.710 60 A CB 1.089 20.095 19.000 0.009 0.000 1.303 60 A HN 2.136 nan 8.150 nan 0.000 0.413 61 Y N -0.599 119.651 120.300 -0.084 0.000 2.689 61 Y HA 0.842 5.392 4.550 0.000 0.000 0.333 61 Y C -1.015 174.863 175.900 -0.036 0.000 1.190 61 Y CA -1.145 56.919 58.100 -0.059 0.000 1.063 61 Y CB 1.640 39.961 38.460 -0.231 0.000 1.294 61 Y HN 0.921 nan 8.280 nan 0.000 0.466 62 K N 0.389 120.543 120.400 -0.411 0.000 2.610 62 K HA 0.526 4.846 4.320 0.000 0.000 0.278 62 K C -2.017 174.376 176.600 -0.345 0.000 0.964 62 K CA -0.968 55.059 56.287 -0.435 0.000 0.859 62 K CB 2.241 34.678 32.500 -0.104 0.000 1.434 62 K HN 0.837 nan 8.250 nan 0.000 0.410 63 V N -0.031 119.682 119.914 -0.335 0.000 2.364 63 V HA 0.301 4.421 4.120 0.000 0.000 0.272 63 V C 1.014 177.055 176.094 -0.089 0.000 1.036 63 V CA -0.419 61.765 62.300 -0.194 0.000 0.880 63 V CB 1.308 32.964 31.823 -0.278 0.000 0.991 63 V HN 0.891 nan 8.190 nan 0.000 0.460 64 E N 2.574 122.760 120.200 -0.024 0.000 2.085 64 E HA -0.141 4.209 4.350 0.000 0.000 0.194 64 E C 0.431 177.013 176.600 -0.029 0.000 0.994 64 E CA 2.157 58.547 56.400 -0.018 0.000 0.801 64 E CB 0.016 29.723 29.700 0.011 0.000 0.743 64 E HN 1.039 nan 8.360 nan 0.000 0.453 65 H N -1.883 117.070 119.070 -0.195 0.000 3.155 65 H HA 0.074 4.630 4.556 0.000 0.000 0.328 65 H C -2.111 173.091 175.328 -0.209 0.000 1.059 65 H CA -0.979 54.893 56.048 -0.294 0.000 1.378 65 H CB 1.902 31.350 29.762 -0.523 0.000 1.998 65 H HN -0.235 nan 8.280 nan 0.000 0.480 66 P HA -0.265 nan 4.420 nan 0.000 0.219 66 P C 1.251 178.804 177.300 0.421 0.000 1.151 66 P CA 1.514 64.662 63.100 0.080 0.000 0.850 66 P CB -0.022 31.645 31.700 -0.055 0.000 0.784 67 F N -1.247 118.952 119.950 0.416 0.000 2.269 67 F HA -0.044 4.483 4.527 0.000 0.000 0.301 67 F C 1.560 177.749 175.800 0.648 0.000 1.082 67 F CA 0.031 58.271 58.000 0.399 0.000 1.360 67 F CB -0.204 38.947 39.000 0.252 0.000 1.041 67 F HN -0.174 nan 8.300 nan 0.000 0.512 68 F N -0.225 119.908 119.950 0.304 0.000 2.450 68 F HA 0.567 5.094 4.527 0.000 0.000 0.332 68 F C 0.221 176.092 175.800 0.118 0.000 1.093 68 F CA -1.624 56.467 58.000 0.151 0.000 1.003 68 F CB 1.198 40.256 39.000 0.097 0.000 1.151 68 F HN -0.390 nan 8.300 nan 0.000 0.474 69 A N 4.503 127.482 122.820 0.264 0.000 2.316 69 A HA 0.734 5.054 4.320 0.000 0.000 0.311 69 A C -0.348 177.325 177.584 0.148 0.000 1.339 69 A CA -0.380 51.769 52.037 0.185 0.000 0.960 69 A CB -0.073 19.024 19.000 0.161 0.000 1.152 69 A HN 0.965 nan 8.150 nan 0.000 0.547 70 R N 0.774 121.359 120.500 0.142 0.000 3.231 70 R HA 0.550 4.890 4.340 0.000 0.000 0.279 70 R C -1.350 175.016 176.300 0.111 0.000 0.990 70 R CA -0.807 55.331 56.100 0.063 0.000 0.879 70 R CB 0.166 30.509 30.300 0.071 0.000 1.289 70 R HN 1.171 nan 8.270 nan 0.000 0.529 71 F N -1.454 118.529 119.950 0.054 0.000 2.693 71 F HA 0.659 5.186 4.527 0.000 0.000 0.309 71 F C -1.606 174.252 175.800 0.096 0.000 1.129 71 F CA -1.234 56.743 58.000 -0.038 0.000 0.948 71 F CB 1.833 40.684 39.000 -0.248 0.000 1.315 71 F HN 0.504 nan 8.300 nan 0.000 0.447 72 K N 2.080 122.683 120.400 0.337 0.000 2.206 72 K HA 0.675 4.995 4.320 0.000 0.000 0.264 72 K C -1.742 175.111 176.600 0.421 0.000 0.967 72 K CA -0.992 55.481 56.287 0.310 0.000 0.844 72 K CB 2.166 34.771 32.500 0.176 0.000 1.099 72 K HN 0.690 nan 8.250 nan 0.000 0.441 73 L N 3.186 124.686 121.223 0.462 0.000 2.333 73 L HA 0.436 4.776 4.340 0.000 0.000 0.280 73 L C -0.895 176.135 176.870 0.266 0.000 1.004 73 L CA -0.371 54.709 54.840 0.400 0.000 0.820 73 L CB 1.465 43.839 42.059 0.525 0.000 1.247 73 L HN 0.553 nan 8.230 nan 0.000 0.416 74 R N 5.363 125.980 120.500 0.195 0.000 2.393 74 R HA 0.766 5.106 4.340 0.000 0.000 0.310 74 R C -1.474 174.882 176.300 0.093 0.000 0.968 74 R CA -0.534 55.682 56.100 0.193 0.000 0.867 74 R CB 0.952 31.447 30.300 0.325 0.000 1.124 74 R HN 0.791 nan 8.270 nan 0.000 0.450 75 I N 3.379 124.014 120.570 0.108 0.000 2.499 75 I HA 0.267 4.437 4.170 0.000 0.000 0.288 75 I C -0.745 175.420 176.117 0.081 0.000 1.048 75 I CA -0.677 60.648 61.300 0.040 0.000 1.062 75 I CB 2.189 40.196 38.000 0.012 0.000 1.238 75 I HN 0.545 nan 8.210 nan 0.000 0.426 76 Q N 4.890 124.752 119.800 0.103 0.000 2.353 76 Q HA 0.712 5.052 4.340 0.000 0.000 0.268 76 Q C -1.050 174.964 176.000 0.023 0.000 1.045 76 Q CA -0.518 55.346 55.803 0.102 0.000 0.811 76 Q CB 2.512 31.377 28.738 0.212 0.000 1.305 76 Q HN 0.813 nan 8.270 nan 0.000 0.447 77 T N -0.897 113.639 114.554 -0.029 0.000 2.838 77 T HA 0.495 4.845 4.350 0.000 0.000 0.292 77 T C -0.366 174.342 174.700 0.014 0.000 1.113 77 T CA -0.762 61.300 62.100 -0.062 0.000 1.008 77 T CB 1.344 70.019 68.868 -0.322 0.000 1.259 77 T HN 0.465 nan 8.240 nan 0.000 0.520 78 T N 1.780 116.388 114.554 0.089 0.000 2.888 78 T HA 0.231 4.581 4.350 0.000 0.000 0.301 78 T C 0.416 175.189 174.700 0.122 0.000 1.001 78 T CA -0.393 61.779 62.100 0.119 0.000 1.147 78 T CB 0.369 69.333 68.868 0.161 0.000 0.931 78 T HN 0.812 nan 8.240 nan 0.000 0.541 79 E N 1.479 121.728 120.200 0.082 0.000 2.565 79 E HA 0.122 4.472 4.350 0.000 0.000 0.268 79 E C 1.344 178.004 176.600 0.100 0.000 1.000 79 E CA 0.908 57.352 56.400 0.073 0.000 0.964 79 E CB -0.259 29.471 29.700 0.051 0.000 0.955 79 E HN 0.968 nan 8.360 nan 0.000 0.459 80 G N 3.292 112.148 108.800 0.093 0.000 2.162 80 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 80 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 80 G C -0.401 174.602 174.900 0.172 0.000 0.976 80 G CA 0.553 45.714 45.100 0.101 0.000 0.655 80 G HN 0.658 nan 8.290 nan 0.000 0.533 81 Y N 0.875 121.186 120.300 0.019 0.000 2.327 81 Y HA 0.494 5.044 4.550 0.000 0.000 0.325 81 Y C -0.706 175.208 175.900 0.023 0.000 0.999 81 Y CA -1.340 56.772 58.100 0.020 0.000 1.195 81 Y CB 1.347 39.819 38.460 0.021 0.000 1.132 81 Y HN 0.102 nan 8.280 nan 0.000 0.455 82 D N 9.021 129.534 120.400 0.188 0.000 2.371 82 D HA 0.063 4.703 4.640 0.000 0.000 0.256 82 D C -1.643 174.528 176.300 -0.215 0.000 1.193 82 D CA -1.778 52.214 54.000 -0.013 0.000 0.881 82 D CB 1.969 42.800 40.800 0.052 0.000 1.143 82 D HN 0.395 nan 8.370 nan 0.000 0.473 83 P HA -0.159 nan 4.420 nan 0.000 0.220 83 P C 0.986 178.215 177.300 -0.119 0.000 1.148 83 P CA 0.987 63.916 63.100 -0.284 0.000 0.803 83 P CB 0.496 32.097 31.700 -0.165 0.000 0.782 84 K N -0.095 120.274 120.400 -0.052 0.000 2.044 84 K HA -0.170 4.150 4.320 0.000 0.000 0.210 84 K C 1.968 178.584 176.600 0.026 0.000 1.049 84 K CA 1.713 57.998 56.287 -0.004 0.000 0.927 84 K CB -0.542 31.960 32.500 0.003 0.000 0.713 84 K HN 0.123 nan 8.250 nan 0.000 0.443 85 D N 0.576 121.010 120.400 0.058 0.000 2.092 85 D HA -0.179 4.461 4.640 0.000 0.000 0.193 85 D C 1.942 178.334 176.300 0.153 0.000 0.994 85 D CA 1.571 55.655 54.000 0.140 0.000 0.828 85 D CB -0.288 40.679 40.800 0.278 0.000 0.963 85 D HN 0.221 nan 8.370 nan 0.000 0.450 86 A N 0.980 123.873 122.820 0.121 0.000 1.927 86 A HA -0.215 4.105 4.320 0.000 0.000 0.220 86 A C 2.203 179.832 177.584 0.075 0.000 1.185 86 A CA 1.406 53.514 52.037 0.117 0.000 0.639 86 A CB -0.808 18.136 19.000 -0.094 0.000 0.820 86 A HN 0.268 nan 8.150 nan 0.000 0.451 87 L N -0.311 120.940 121.223 0.048 0.000 2.017 87 L HA -0.157 4.183 4.340 0.000 0.000 0.208 87 L C 2.184 179.103 176.870 0.081 0.000 1.073 87 L CA 2.271 57.154 54.840 0.073 0.000 0.745 87 L CB -0.672 41.436 42.059 0.083 0.000 0.894 87 L HN 0.377 nan 8.230 nan 0.000 0.432 88 K N -0.332 120.113 120.400 0.075 0.000 1.975 88 K HA -0.220 4.100 4.320 0.000 0.000 0.225 88 K C 1.894 178.535 176.600 0.068 0.000 1.050 88 K CA 1.866 58.194 56.287 0.069 0.000 0.992 88 K CB -0.541 31.998 32.500 0.064 0.000 0.738 88 K HN 0.410 nan 8.250 nan 0.000 0.446 89 N N 0.837 119.582 118.700 0.075 0.000 2.055 89 N HA -0.284 4.456 4.740 0.000 0.000 0.200 89 N C 1.851 177.395 175.510 0.056 0.000 1.037 89 N CA 1.908 54.996 53.050 0.064 0.000 0.881 89 N CB -0.849 37.685 38.487 0.077 0.000 1.075 89 N HN 0.341 nan 8.380 nan 0.000 0.470 90 A N 0.760 123.617 122.820 0.061 0.000 2.023 90 A HA -0.256 4.064 4.320 0.000 0.000 0.223 90 A C 2.723 180.331 177.584 0.040 0.000 1.180 90 A CA 2.010 54.074 52.037 0.044 0.000 0.659 90 A CB -1.067 17.958 19.000 0.042 0.000 0.817 90 A HN 0.575 nan 8.150 nan 0.000 0.466 91 C N -1.225 118.108 119.300 0.054 0.000 2.522 91 C HA 0.003 4.463 4.460 0.000 0.000 0.280 91 C C 2.607 177.622 174.990 0.042 0.000 1.303 91 C CA 0.587 59.638 59.018 0.056 0.000 1.709 91 C CB -1.403 26.382 27.740 0.076 0.000 2.071 91 C HN 0.666 nan 8.230 nan 0.000 0.492 92 N N 1.285 120.010 118.700 0.041 0.000 2.037 92 N HA -0.177 4.563 4.740 0.000 0.000 0.196 92 N C 1.969 177.494 175.510 0.026 0.000 1.034 92 N CA 1.905 54.975 53.050 0.033 0.000 0.861 92 N CB -0.718 37.789 38.487 0.032 0.000 1.039 92 N HN 0.492 nan 8.380 nan 0.000 0.427 93 S N 0.993 116.708 115.700 0.025 0.000 2.381 93 S HA -0.147 4.323 4.470 0.000 0.000 0.230 93 S C 2.116 176.723 174.600 0.013 0.000 1.052 93 S CA 1.113 59.323 58.200 0.018 0.000 1.068 93 S CB -0.344 62.866 63.200 0.017 0.000 0.918 93 S HN 0.265 nan 8.310 nan 0.000 0.448 94 I N 1.089 121.667 120.570 0.013 0.000 2.127 94 I HA -0.224 3.946 4.170 0.000 0.000 0.241 94 I C 2.297 178.419 176.117 0.009 0.000 1.075 94 I CA 1.692 62.996 61.300 0.007 0.000 1.334 94 I CB -0.521 37.484 38.000 0.008 0.000 1.040 94 I HN 0.371 nan 8.210 nan 0.000 0.405 95 I N 0.784 121.363 120.570 0.016 0.000 2.069 95 I HA -0.355 3.815 4.170 0.000 0.000 0.237 95 I C 2.316 178.440 176.117 0.013 0.000 1.053 95 I CA 1.582 62.891 61.300 0.015 0.000 1.311 95 I CB -0.808 37.204 38.000 0.020 0.000 1.030 95 I HN 0.312 nan 8.210 nan 0.000 0.398 96 N N 1.349 120.058 118.700 0.015 0.000 2.069 96 N HA -0.236 4.504 4.740 0.000 0.000 0.196 96 N C 1.694 177.211 175.510 0.012 0.000 1.024 96 N CA 1.607 54.665 53.050 0.014 0.000 0.869 96 N CB -0.423 38.072 38.487 0.014 0.000 1.035 96 N HN 0.425 nan 8.380 nan 0.000 0.434 97 K N 0.512 120.918 120.400 0.010 0.000 2.026 97 K HA -0.037 4.283 4.320 0.000 0.000 0.208 97 K C 2.252 178.856 176.600 0.008 0.000 1.048 97 K CA 0.816 57.108 56.287 0.008 0.000 0.929 97 K CB -0.354 32.147 32.500 0.003 0.000 0.713 97 K HN 0.145 nan 8.250 nan 0.000 0.439 98 L N 0.418 121.643 121.223 0.003 0.000 2.012 98 L HA -0.173 4.168 4.340 0.000 0.000 0.210 98 L C 2.627 179.500 176.870 0.006 0.000 1.073 98 L CA 1.533 56.372 54.840 -0.002 0.000 0.748 98 L CB -1.050 41.004 42.059 -0.008 0.000 0.891 98 L HN 0.394 nan 8.230 nan 0.000 0.431 99 G N -0.490 108.316 108.800 0.010 0.000 2.469 99 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 99 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 99 G C 1.721 176.636 174.900 0.024 0.000 1.136 99 G CA 1.020 46.129 45.100 0.016 0.000 0.759 99 G HN 0.507 nan 8.290 nan 0.000 0.562 100 A N 0.477 123.311 122.820 0.024 0.000 1.855 100 A HA 0.111 4.431 4.320 0.000 0.000 0.215 100 A C 2.407 180.019 177.584 0.046 0.000 1.191 100 A CA 1.438 53.495 52.037 0.032 0.000 0.613 100 A CB -0.603 18.413 19.000 0.026 0.000 0.829 100 A HN 0.395 nan 8.150 nan 0.000 0.442 101 L N -0.275 120.972 121.223 0.041 0.000 2.042 101 L HA -0.250 4.090 4.340 0.000 0.000 0.210 101 L C 2.590 179.509 176.870 0.083 0.000 1.076 101 L CA 2.377 57.252 54.840 0.058 0.000 0.749 101 L CB -0.310 41.765 42.059 0.026 0.000 0.893 101 L HN 0.558 nan 8.230 nan 0.000 0.432 102 K N -0.910 119.518 120.400 0.046 0.000 2.001 102 K HA -0.233 4.087 4.320 0.000 0.000 0.214 102 K C 1.874 178.547 176.600 0.122 0.000 1.050 102 K CA 2.419 58.737 56.287 0.052 0.000 0.934 102 K CB -0.346 32.168 32.500 0.022 0.000 0.718 102 K HN 0.328 nan 8.250 nan 0.000 0.443 103 T N 1.604 116.212 114.554 0.091 0.000 2.569 103 T HA -0.125 4.225 4.350 0.000 0.000 0.263 103 T C 1.510 176.277 174.700 0.112 0.000 1.074 103 T CA 1.714 63.869 62.100 0.091 0.000 1.176 103 T CB -0.524 68.379 68.868 0.060 0.000 0.863 103 T HN 0.321 nan 8.240 nan 0.000 0.410 104 N N 0.603 119.362 118.700 0.100 0.000 2.659 104 N HA -0.041 4.699 4.740 0.000 0.000 0.194 104 N C 1.063 176.653 175.510 0.134 0.000 1.140 104 N CA 0.452 53.558 53.050 0.093 0.000 0.936 104 N CB -0.346 38.186 38.487 0.076 0.000 0.970 104 N HN 0.448 nan 8.380 nan 0.000 0.449 105 F N 1.040 121.012 119.950 0.037 0.000 2.298 105 F HA 0.150 4.677 4.527 0.000 0.000 0.282 105 F C 1.927 177.785 175.800 0.096 0.000 1.045 105 F CA 0.518 58.547 58.000 0.049 0.000 1.280 105 F CB -0.078 38.927 39.000 0.008 0.000 1.114 105 F HN -0.085 nan 8.300 nan 0.000 0.546 106 E N -0.007 120.314 120.200 0.201 0.000 2.171 106 E HA -0.196 4.154 4.350 0.000 0.000 0.197 106 E C 1.956 178.599 176.600 0.073 0.000 0.997 106 E CA 1.783 58.269 56.400 0.143 0.000 0.810 106 E CB -0.347 29.460 29.700 0.179 0.000 0.738 106 E HN 0.425 nan 8.360 nan 0.000 0.467 107 T N 1.264 115.841 114.554 0.038 0.000 2.622 107 T HA -0.176 4.174 4.350 0.000 0.000 0.266 107 T C 1.657 176.342 174.700 -0.024 0.000 1.047 107 T CA 1.176 63.285 62.100 0.015 0.000 1.159 107 T CB -0.180 68.697 68.868 0.015 0.000 0.863 107 T HN 0.128 nan 8.240 nan 0.000 0.422 108 E N 0.130 120.287 120.200 -0.071 0.000 2.118 108 E HA -0.130 4.220 4.350 0.000 0.000 0.195 108 E C 1.896 178.425 176.600 -0.118 0.000 0.992 108 E CA 0.693 57.029 56.400 -0.106 0.000 0.804 108 E CB -0.322 29.295 29.700 -0.138 0.000 0.741 108 E HN 0.663 nan 8.360 nan 0.000 0.458 109 W N 2.249 123.324 121.300 -0.374 0.000 2.355 109 W HA -0.142 4.518 4.660 0.000 0.000 0.309 109 W C 0.524 176.954 176.519 -0.149 0.000 1.206 109 W CA 0.843 57.999 57.345 -0.315 0.000 1.284 109 W CB -0.167 29.084 29.460 -0.348 0.000 1.145 109 W HN -0.026 nan 8.180 nan 0.000 0.502 110 N N 1.895 120.560 118.700 -0.058 0.000 2.962 110 N HA -0.098 4.642 4.740 0.000 0.000 0.287 110 N C -0.564 174.824 175.510 -0.203 0.000 1.467 110 N CA 1.170 54.148 53.050 -0.119 0.000 1.061 110 N CB -1.253 37.230 38.487 -0.008 0.000 1.416 110 N HN 0.334 nan 8.380 nan 0.000 0.576 111 L N -0.453 120.565 121.223 -0.341 0.000 2.416 111 L HA 0.208 4.548 4.340 0.000 0.000 0.274 111 L C -0.939 175.776 176.870 -0.258 0.000 1.435 111 L CA -0.568 54.122 54.840 -0.250 0.000 0.668 111 L CB 0.105 42.061 42.059 -0.172 0.000 0.928 111 L HN 0.015 nan 8.230 nan 0.000 0.519 112 Q N -0.371 119.264 119.800 -0.275 0.000 2.825 112 Q HA 0.621 4.961 4.340 0.000 0.000 0.219 112 Q C -1.119 174.775 176.000 -0.175 0.000 0.942 112 Q CA -0.600 55.073 55.803 -0.217 0.000 1.147 112 Q CB 1.831 30.422 28.738 -0.245 0.000 1.723 112 Q HN 0.253 nan 8.270 nan 0.000 0.541 113 T N -0.717 113.770 114.554 -0.112 0.000 2.637 113 T HA 0.750 5.100 4.350 0.000 0.000 0.303 113 T C -0.548 174.124 174.700 -0.047 0.000 1.288 113 T CA -0.747 61.307 62.100 -0.076 0.000 1.040 113 T CB 1.180 70.008 68.868 -0.067 0.000 1.644 113 T HN 0.943 nan 8.240 nan 0.000 0.480 114 L N 0.000 121.203 121.223 -0.034 0.000 2.949 114 L HA 0.000 4.340 4.340 0.000 0.000 0.249 114 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 114 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502