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 1y1w_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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.550 120.233 118.700 -0.028 0.000 2.280 2 N HA 0.353 5.093 4.740 0.000 0.000 0.192 2 N C -0.052 175.420 175.510 -0.063 0.000 1.109 2 N CA 0.725 53.754 53.050 -0.035 0.000 0.855 2 N CB 0.659 39.134 38.487 -0.020 0.000 0.974 2 N HN 0.467 nan 8.380 nan 0.000 0.482 3 A N 3.332 126.111 122.820 -0.069 0.000 2.522 3 A HA 0.196 4.517 4.320 0.000 0.000 0.256 3 A C -1.379 176.143 177.584 -0.104 0.000 1.086 3 A CA -0.763 51.217 52.037 -0.095 0.000 0.763 3 A CB -0.238 18.717 19.000 -0.074 0.000 1.024 3 A HN 0.103 nan 8.150 nan 0.000 0.502 4 P HA 0.088 nan 4.420 nan 0.000 0.272 4 P C -0.725 176.451 177.300 -0.207 0.000 1.254 4 P CA -0.358 62.645 63.100 -0.162 0.000 0.795 4 P CB 0.534 32.139 31.700 -0.159 0.000 1.022 5 D N 1.034 121.227 120.400 -0.345 0.000 2.295 5 D HA 0.051 4.691 4.640 0.000 0.000 0.248 5 D C 1.593 177.560 176.300 -0.556 0.000 1.154 5 D CA -0.306 53.399 54.000 -0.493 0.000 0.857 5 D CB 0.846 41.147 40.800 -0.833 0.000 1.117 5 D HN 0.177 nan 8.370 nan 0.000 0.468 6 R N 2.490 122.848 120.500 -0.237 0.000 2.191 6 R HA -0.244 4.096 4.340 0.000 0.000 0.248 6 R C 2.045 178.345 176.300 -0.001 0.000 1.127 6 R CA 1.460 57.527 56.100 -0.054 0.000 0.943 6 R CB -1.239 29.117 30.300 0.093 0.000 0.891 6 R HN 0.649 nan 8.270 nan 0.000 0.439 7 F N 1.246 121.259 119.950 0.106 0.000 2.500 7 F HA -0.089 4.438 4.527 0.000 0.000 0.294 7 F C 0.907 176.494 175.800 -0.356 0.000 1.101 7 F CA 0.762 58.675 58.000 -0.145 0.000 1.484 7 F CB -0.821 38.003 39.000 -0.295 0.000 1.110 7 F HN 0.086 nan 8.300 nan 0.000 0.603 8 E N 0.559 120.548 120.200 -0.353 0.000 2.403 8 E HA 0.119 4.469 4.350 0.000 0.000 0.187 8 E C 1.540 178.145 176.600 0.008 0.000 1.073 8 E CA -0.080 56.208 56.400 -0.186 0.000 0.888 8 E CB -0.180 29.360 29.700 -0.268 0.000 1.035 8 E HN 0.579 nan 8.360 nan 0.000 0.471 9 L N -0.603 120.742 121.223 0.203 0.000 2.477 9 L HA 0.108 4.448 4.340 0.000 0.000 0.220 9 L C 1.406 178.572 176.870 0.492 0.000 1.106 9 L CA 0.544 55.601 54.840 0.363 0.000 0.851 9 L CB 0.088 42.392 42.059 0.408 0.000 0.994 9 L HN 0.277 nan 8.230 nan 0.000 0.462 10 F N -4.249 115.762 119.950 0.102 0.000 2.938 10 F HA 0.322 4.849 4.527 0.000 0.000 0.370 10 F C 0.370 176.226 175.800 0.094 0.000 0.981 10 F CA -0.666 57.392 58.000 0.096 0.000 1.108 10 F CB 0.432 39.486 39.000 0.090 0.000 1.086 10 F HN -0.349 nan 8.300 nan 0.000 0.569 11 L N 4.395 125.437 121.223 -0.301 0.000 2.268 11 L HA 0.370 4.710 4.340 0.000 0.000 0.289 11 L C -0.164 176.671 176.870 -0.059 0.000 1.064 11 L CA -0.475 54.249 54.840 -0.193 0.000 0.824 11 L CB 0.714 42.608 42.059 -0.275 0.000 1.202 11 L HN 0.147 nan 8.230 nan 0.000 0.433 12 L N 2.930 124.136 121.223 -0.028 0.000 2.499 12 L HA 0.285 4.625 4.340 0.000 0.000 0.281 12 L C 1.202 178.056 176.870 -0.026 0.000 1.234 12 L CA 0.611 55.439 54.840 -0.021 0.000 0.839 12 L CB 0.016 42.063 42.059 -0.020 0.000 1.104 12 L HN 0.644 nan 8.230 nan 0.000 0.500 13 G N 0.092 108.877 108.800 -0.026 0.000 2.753 13 G HA2 0.381 4.341 3.960 0.000 0.000 0.285 13 G HA3 0.381 4.341 3.960 0.000 0.000 0.285 13 G C -0.735 174.147 174.900 -0.030 0.000 1.344 13 G CA -0.720 44.367 45.100 -0.021 0.000 1.050 13 G HN 0.591 nan 8.290 nan 0.000 0.532 14 E N -0.130 120.054 120.200 -0.028 0.000 2.652 14 E HA 0.284 4.634 4.350 0.000 0.000 0.255 14 E C 0.922 177.502 176.600 -0.034 0.000 0.952 14 E CA 1.019 57.401 56.400 -0.030 0.000 0.947 14 E CB 0.113 29.796 29.700 -0.028 0.000 0.912 14 E HN 0.959 nan 8.360 nan 0.000 0.489 15 G N 3.843 112.624 108.800 -0.033 0.000 2.261 15 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 15 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 15 G C -0.457 174.419 174.900 -0.039 0.000 0.572 15 G CA 0.647 45.726 45.100 -0.034 0.000 1.011 15 G HN 0.572 nan 8.290 nan 0.000 0.328 16 E N 0.139 120.315 120.200 -0.041 0.000 2.388 16 E HA 0.512 4.862 4.350 0.000 0.000 0.281 16 E C -0.929 175.642 176.600 -0.049 0.000 1.046 16 E CA -0.798 55.573 56.400 -0.047 0.000 0.825 16 E CB 1.629 31.301 29.700 -0.047 0.000 1.243 16 E HN 0.316 nan 8.360 nan 0.000 0.438 17 S N 0.962 116.626 115.700 -0.061 0.000 2.536 17 S HA 0.234 4.704 4.470 0.000 0.000 0.298 17 S C 0.663 175.211 174.600 -0.086 0.000 1.083 17 S CA -0.781 57.379 58.200 -0.067 0.000 0.995 17 S CB 1.493 64.648 63.200 -0.075 0.000 1.058 17 S HN 0.382 nan 8.310 nan 0.000 0.488 18 K N 0.941 121.295 120.400 -0.076 0.000 2.173 18 K HA -0.013 4.307 4.320 0.000 0.000 0.207 18 K C 0.349 176.826 176.600 -0.204 0.000 1.046 18 K CA 1.264 57.498 56.287 -0.088 0.000 0.929 18 K CB -0.240 32.233 32.500 -0.044 0.000 0.720 18 K HN 0.492 nan 8.250 nan 0.000 0.453 19 L N -0.189 120.902 121.223 -0.220 0.000 2.323 19 L HA 0.417 4.758 4.340 0.000 0.000 0.265 19 L C -0.291 176.448 176.870 -0.219 0.000 1.012 19 L CA -0.837 53.809 54.840 -0.322 0.000 0.820 19 L CB 2.044 43.897 42.059 -0.344 0.000 1.334 19 L HN -0.175 nan 8.230 nan 0.000 0.427 20 K N 2.516 122.777 120.400 -0.231 0.000 2.606 20 K HA 0.457 4.777 4.320 0.000 0.000 0.259 20 K C -1.900 174.616 176.600 -0.139 0.000 1.001 20 K CA -0.361 55.839 56.287 -0.145 0.000 0.881 20 K CB 1.650 34.081 32.500 -0.115 0.000 1.288 20 K HN 0.500 nan 8.250 nan 0.000 0.452 21 I N 3.553 124.061 120.570 -0.105 0.000 2.339 21 I HA 0.295 4.465 4.170 0.000 0.000 0.290 21 I C -0.682 175.408 176.117 -0.044 0.000 0.994 21 I CA -0.704 60.550 61.300 -0.078 0.000 1.191 21 I CB 1.579 39.534 38.000 -0.074 0.000 1.343 21 I HN 0.438 nan 8.210 nan 0.000 0.458 22 D N 8.180 128.565 120.400 -0.025 0.000 2.375 22 D HA 0.331 4.971 4.640 0.000 0.000 0.247 22 D C -2.477 173.825 176.300 0.003 0.000 1.061 22 D CA -1.224 52.770 54.000 -0.010 0.000 0.834 22 D CB 2.357 43.155 40.800 -0.003 0.000 1.247 22 D HN 0.236 nan 8.370 nan 0.000 0.489 23 P HA 0.072 nan 4.420 nan 0.000 0.282 23 P C -0.249 177.062 177.300 0.019 0.000 1.274 23 P CA -0.324 62.782 63.100 0.010 0.000 0.770 23 P CB 1.180 32.883 31.700 0.004 0.000 0.867 24 D N 2.916 123.335 120.400 0.030 0.000 2.389 24 D HA 0.038 4.678 4.640 0.000 0.000 0.247 24 D C 0.803 177.120 176.300 0.027 0.000 1.128 24 D CA 0.326 54.348 54.000 0.037 0.000 0.884 24 D CB 0.970 41.805 40.800 0.058 0.000 1.194 24 D HN 0.291 nan 8.370 nan 0.000 0.441 25 T N 1.476 116.042 114.554 0.021 0.000 2.990 25 T HA 0.032 4.382 4.350 0.000 0.000 0.250 25 T C 1.647 176.354 174.700 0.012 0.000 1.041 25 T CA -0.290 61.819 62.100 0.015 0.000 1.010 25 T CB 0.424 69.298 68.868 0.011 0.000 1.003 25 T HN 0.278 nan 8.240 nan 0.000 0.499 26 K N 2.253 122.661 120.400 0.013 0.000 2.089 26 K HA 0.078 4.398 4.320 0.000 0.000 0.210 26 K C 1.070 177.670 176.600 0.000 0.000 1.048 26 K CA 1.227 57.516 56.287 0.004 0.000 0.926 26 K CB -0.375 32.126 32.500 0.003 0.000 0.714 26 K HN 0.570 nan 8.250 nan 0.000 0.448 27 A N 1.094 123.918 122.820 0.007 0.000 2.566 27 A HA 0.539 4.859 4.320 0.000 0.000 0.292 27 A C -2.654 174.940 177.584 0.018 0.000 1.112 27 A CA -1.401 50.640 52.037 0.007 0.000 0.707 27 A CB 1.615 20.614 19.000 -0.002 0.000 1.302 27 A HN -0.113 nan 8.150 nan 0.000 0.409 28 P HA 0.130 nan 4.420 nan 0.000 0.276 28 P C -0.417 176.901 177.300 0.029 0.000 1.244 28 P CA -0.213 62.900 63.100 0.021 0.000 0.801 28 P CB 0.464 32.175 31.700 0.019 0.000 1.006 29 N N 0.137 118.852 118.700 0.026 0.000 2.560 29 N HA -0.168 4.572 4.740 0.000 0.000 0.296 29 N C -1.191 174.339 175.510 0.035 0.000 1.257 29 N CA 1.290 54.355 53.050 0.024 0.000 0.717 29 N CB -1.117 37.387 38.487 0.028 0.000 0.951 29 N HN 0.755 nan 8.380 nan 0.000 0.542 30 A N 1.133 123.974 122.820 0.035 0.000 2.590 30 A HA 0.692 5.012 4.320 0.000 0.000 0.294 30 A C -1.062 176.552 177.584 0.050 0.000 1.046 30 A CA -0.331 51.742 52.037 0.060 0.000 0.684 30 A CB 1.614 20.672 19.000 0.097 0.000 1.279 30 A HN 0.297 nan 8.150 nan 0.000 0.415 31 V N -0.281 119.669 119.914 0.061 0.000 3.160 31 V HA 0.745 4.865 4.120 0.000 0.000 0.310 31 V C -0.844 175.296 176.094 0.077 0.000 1.181 31 V CA -0.659 61.671 62.300 0.049 0.000 1.047 31 V CB 2.291 34.126 31.823 0.020 0.000 1.068 31 V HN 0.992 nan 8.190 nan 0.000 0.441 32 V N 3.066 123.017 119.914 0.062 0.000 2.380 32 V HA 0.461 4.581 4.120 0.000 0.000 0.272 32 V C -0.500 175.624 176.094 0.051 0.000 1.011 32 V CA -0.105 62.243 62.300 0.080 0.000 0.826 32 V CB 1.103 32.967 31.823 0.070 0.000 1.040 32 V HN 0.617 nan 8.190 nan 0.000 0.441 33 I N 3.279 123.897 120.570 0.080 0.000 2.315 33 I HA 0.327 4.497 4.170 0.000 0.000 0.291 33 I C 0.461 176.569 176.117 -0.014 0.000 1.006 33 I CA 0.048 61.332 61.300 -0.026 0.000 1.265 33 I CB 1.652 39.616 38.000 -0.060 0.000 1.387 33 I HN 0.401 nan 8.210 nan 0.000 0.475 34 T N 6.955 121.418 114.554 -0.153 0.000 2.738 34 T HA 0.384 4.734 4.350 0.000 0.000 0.298 34 T C -0.324 174.184 174.700 -0.321 0.000 0.962 34 T CA -0.240 61.783 62.100 -0.128 0.000 0.972 34 T CB -0.119 68.700 68.868 -0.082 0.000 0.928 34 T HN 0.095 nan 8.240 nan 0.000 0.474 35 F N 3.193 122.850 119.950 -0.488 0.000 2.421 35 F HA 0.315 4.842 4.527 0.000 0.000 0.358 35 F C 1.101 176.653 175.800 -0.413 0.000 1.115 35 F CA -0.890 56.761 58.000 -0.582 0.000 1.160 35 F CB 0.588 38.853 39.000 -1.225 0.000 1.123 35 F HN 0.325 nan 8.300 nan 0.000 0.508 36 E N 3.299 123.439 120.200 -0.101 0.000 2.319 36 E HA 0.169 4.519 4.350 0.000 0.000 0.268 36 E C 0.197 176.817 176.600 0.033 0.000 1.050 36 E CA -0.525 55.853 56.400 -0.037 0.000 0.878 36 E CB 0.785 30.457 29.700 -0.047 0.000 1.066 36 E HN 0.300 nan 8.360 nan 0.000 0.406 37 K N 1.363 121.802 120.400 0.065 0.000 3.311 37 K HA -0.205 4.115 4.320 0.000 0.000 0.270 37 K C -0.066 176.637 176.600 0.172 0.000 0.927 37 K CA 0.967 57.328 56.287 0.124 0.000 0.706 37 K CB -1.022 31.544 32.500 0.111 0.000 1.418 37 K HN 0.447 nan 8.250 nan 0.000 0.459 38 E N 0.132 120.444 120.200 0.186 0.000 2.446 38 E HA 0.526 4.876 4.350 0.000 0.000 0.269 38 E C -0.093 176.726 176.600 0.366 0.000 0.977 38 E CA -0.419 56.147 56.400 0.276 0.000 0.854 38 E CB 1.760 31.647 29.700 0.311 0.000 1.545 38 E HN 0.289 nan 8.360 nan 0.000 0.448 39 D N -1.802 118.875 120.400 0.462 0.000 2.879 39 D HA 0.049 4.689 4.640 0.000 0.000 0.346 39 D C 0.838 177.171 176.300 0.056 0.000 1.390 39 D CA -0.356 53.811 54.000 0.278 0.000 0.838 39 D CB -0.091 40.808 40.800 0.166 0.000 1.416 39 D HN 0.353 nan 8.370 nan 0.000 0.493 40 H N 0.248 119.325 119.070 0.013 0.000 2.278 40 H HA -0.182 4.374 4.556 0.000 0.000 0.287 40 H C 1.628 176.913 175.328 -0.072 0.000 1.107 40 H CA 2.973 59.021 56.048 0.001 0.000 1.192 40 H CB -0.980 28.798 29.762 0.026 0.000 1.346 40 H HN 0.538 nan 8.280 nan 0.000 0.478 41 T N 1.072 115.699 114.554 0.121 0.000 2.635 41 T HA -0.239 4.111 4.350 0.000 0.000 0.265 41 T C 2.269 176.959 174.700 -0.017 0.000 1.058 41 T CA 2.067 64.191 62.100 0.039 0.000 1.162 41 T CB -0.547 68.353 68.868 0.052 0.000 0.859 41 T HN 0.234 nan 8.240 nan 0.000 0.449 42 L N -0.322 120.901 121.223 -0.001 0.000 2.463 42 L HA 0.352 4.692 4.340 0.000 0.000 0.219 42 L C 2.378 179.125 176.870 -0.205 0.000 1.088 42 L CA 0.760 55.583 54.840 -0.028 0.000 0.849 42 L CB -0.441 41.681 42.059 0.105 0.000 1.012 42 L HN 0.309 nan 8.230 nan 0.000 0.468 43 G N 0.006 108.534 108.800 -0.455 0.000 2.524 43 G HA2 -0.358 3.602 3.960 0.000 0.000 0.215 43 G HA3 -0.358 3.602 3.960 0.000 0.000 0.215 43 G C 1.275 175.558 174.900 -1.028 0.000 1.239 43 G CA 0.877 45.343 45.100 -1.057 0.000 0.798 43 G HN 0.420 nan 8.290 nan 0.000 0.557 44 N N 0.164 118.234 118.700 -1.050 0.000 2.069 44 N HA -0.159 4.581 4.740 0.000 0.000 0.196 44 N C 2.111 177.308 175.510 -0.522 0.000 1.024 44 N CA 1.518 54.026 53.050 -0.902 0.000 0.869 44 N CB -0.433 37.819 38.487 -0.392 0.000 1.035 44 N HN 0.219 nan 8.380 nan 0.000 0.434 45 L N 0.824 121.840 121.223 -0.346 0.000 1.989 45 L HA 0.007 4.347 4.340 0.000 0.000 0.211 45 L C 1.807 178.557 176.870 -0.200 0.000 1.071 45 L CA 1.601 56.312 54.840 -0.214 0.000 0.749 45 L CB -0.679 41.296 42.059 -0.140 0.000 0.890 45 L HN 0.307 nan 8.230 nan 0.000 0.431 46 I N -0.762 119.677 120.570 -0.218 0.000 3.334 46 I HA -0.133 4.037 4.170 0.000 0.000 0.282 46 I C 2.288 178.294 176.117 -0.186 0.000 1.313 46 I CA 0.175 61.387 61.300 -0.147 0.000 1.396 46 I CB -0.443 37.494 38.000 -0.105 0.000 1.054 46 I HN 0.294 nan 8.210 nan 0.000 0.495 47 R N 1.324 121.643 120.500 -0.302 0.000 2.074 47 R HA 0.144 4.484 4.340 0.000 0.000 0.218 47 R C 2.286 178.460 176.300 -0.210 0.000 1.137 47 R CA 1.383 57.300 56.100 -0.306 0.000 0.998 47 R CB -0.409 29.578 30.300 -0.523 0.000 0.895 47 R HN 0.257 nan 8.270 nan 0.000 0.442 48 A N 1.596 124.296 122.820 -0.201 0.000 1.858 48 A HA -0.135 4.185 4.320 0.000 0.000 0.216 48 A C 2.000 179.530 177.584 -0.090 0.000 1.190 48 A CA 1.391 53.350 52.037 -0.131 0.000 0.617 48 A CB -0.515 18.413 19.000 -0.119 0.000 0.827 48 A HN 0.276 nan 8.150 nan 0.000 0.443 49 E N -0.230 119.919 120.200 -0.084 0.000 2.118 49 E HA -0.156 4.194 4.350 0.000 0.000 0.195 49 E C 1.891 178.469 176.600 -0.036 0.000 0.992 49 E CA 0.770 57.140 56.400 -0.050 0.000 0.804 49 E CB -0.362 29.313 29.700 -0.042 0.000 0.741 49 E HN 0.630 nan 8.360 nan 0.000 0.458 50 L N 0.370 121.561 121.223 -0.054 0.000 2.456 50 L HA -0.124 4.216 4.340 0.000 0.000 0.224 50 L C 1.930 178.777 176.870 -0.038 0.000 1.148 50 L CA 0.249 55.066 54.840 -0.039 0.000 0.825 50 L CB 0.067 42.089 42.059 -0.061 0.000 0.937 50 L HN 0.108 nan 8.230 nan 0.000 0.450 51 L N -0.665 120.528 121.223 -0.050 0.000 2.592 51 L HA 0.060 4.400 4.340 0.000 0.000 0.227 51 L C 1.734 178.599 176.870 -0.008 0.000 1.127 51 L CA 0.873 55.691 54.840 -0.036 0.000 0.884 51 L CB -0.552 41.477 42.059 -0.051 0.000 1.065 51 L HN 0.182 nan 8.230 nan 0.000 0.457 52 N N -0.586 118.112 118.700 -0.004 0.000 2.220 52 N HA -0.087 4.653 4.740 0.000 0.000 0.182 52 N C 0.346 175.870 175.510 0.023 0.000 1.023 52 N CA 0.419 53.473 53.050 0.007 0.000 0.856 52 N CB -0.306 38.182 38.487 0.001 0.000 0.997 52 N HN 0.254 nan 8.380 nan 0.000 0.429 53 D N 2.059 122.482 120.400 0.038 0.000 2.659 53 D HA -0.106 4.534 4.640 0.000 0.000 0.275 53 D C 0.780 177.122 176.300 0.070 0.000 1.407 53 D CA 0.196 54.236 54.000 0.067 0.000 1.033 53 D CB 0.226 41.096 40.800 0.117 0.000 1.139 53 D HN 0.134 nan 8.370 nan 0.000 0.565 54 R N 2.455 122.982 120.500 0.045 0.000 2.316 54 R HA -0.142 4.198 4.340 0.000 0.000 0.232 54 R C 1.521 177.861 176.300 0.066 0.000 1.137 54 R CA 0.770 56.896 56.100 0.043 0.000 1.012 54 R CB 0.274 30.586 30.300 0.021 0.000 0.859 54 R HN 0.293 nan 8.270 nan 0.000 0.474 55 K N 0.114 120.576 120.400 0.103 0.000 2.400 55 K HA 0.069 4.389 4.320 0.000 0.000 0.194 55 K C 0.133 176.872 176.600 0.232 0.000 1.033 55 K CA 0.333 56.728 56.287 0.179 0.000 1.021 55 K CB 0.619 33.247 32.500 0.214 0.000 0.808 55 K HN -0.043 nan 8.250 nan 0.000 0.505 56 V N 3.189 123.201 119.914 0.163 0.000 2.339 56 V HA 0.092 4.212 4.120 0.000 0.000 0.261 56 V C 1.553 177.708 176.094 0.102 0.000 1.058 56 V CA -0.028 62.338 62.300 0.109 0.000 0.897 56 V CB 0.594 32.452 31.823 0.058 0.000 1.052 56 V HN 0.126 nan 8.190 nan 0.000 0.480 57 L N 4.574 125.871 121.223 0.124 0.000 2.275 57 L HA 0.111 4.451 4.340 0.000 0.000 0.215 57 L C 0.432 177.446 176.870 0.240 0.000 1.119 57 L CA 1.397 56.325 54.840 0.147 0.000 0.790 57 L CB -0.120 42.019 42.059 0.133 0.000 0.919 57 L HN 0.560 nan 8.230 nan 0.000 0.443 58 F N -0.411 119.558 119.950 0.033 0.000 2.688 58 F HA 0.652 5.179 4.527 0.000 0.000 0.308 58 F C -1.537 174.284 175.800 0.035 0.000 1.117 58 F CA -0.997 57.022 58.000 0.032 0.000 0.976 58 F CB 1.374 40.393 39.000 0.031 0.000 1.291 58 F HN -0.300 nan 8.300 nan 0.000 0.439 59 A N 3.461 125.483 122.820 -1.331 0.000 2.534 59 A HA 0.870 5.190 4.320 0.000 0.000 0.300 59 A C -1.979 175.134 177.584 -0.784 0.000 1.054 59 A CA 0.092 51.536 52.037 -0.988 0.000 0.858 59 A CB 0.536 19.303 19.000 -0.388 0.000 1.333 59 A HN 2.101 nan 8.150 nan 0.000 0.391 60 A N 1.574 124.049 122.820 -0.575 0.000 2.612 60 A HA 0.957 5.277 4.320 0.000 0.000 0.293 60 A C -0.961 176.685 177.584 0.103 0.000 1.075 60 A CA -0.077 51.885 52.037 -0.126 0.000 0.680 60 A CB 0.811 19.850 19.000 0.064 0.000 1.279 60 A HN 2.196 nan 8.150 nan 0.000 0.411 61 Y N -0.118 120.149 120.300 -0.054 0.000 2.876 61 Y HA 0.893 5.443 4.550 0.000 0.000 0.317 61 Y C -0.805 175.097 175.900 0.004 0.000 1.369 61 Y CA -0.971 57.127 58.100 -0.004 0.000 1.101 61 Y CB 1.624 40.010 38.460 -0.124 0.000 1.346 61 Y HN 0.942 nan 8.280 nan 0.000 0.505 62 K N 0.099 120.127 120.400 -0.620 0.000 2.712 62 K HA 0.444 4.764 4.320 0.000 0.000 0.274 62 K C -2.033 174.303 176.600 -0.439 0.000 1.025 62 K CA -0.866 55.068 56.287 -0.587 0.000 0.904 62 K CB 1.519 33.919 32.500 -0.166 0.000 1.392 62 K HN 0.873 nan 8.250 nan 0.000 0.392 63 V N 0.282 119.934 119.914 -0.436 0.000 2.408 63 V HA 0.241 4.361 4.120 0.000 0.000 0.267 63 V C 1.164 177.201 176.094 -0.095 0.000 1.047 63 V CA -0.252 61.908 62.300 -0.234 0.000 0.937 63 V CB 1.151 32.786 31.823 -0.313 0.000 0.999 63 V HN 0.911 nan 8.190 nan 0.000 0.472 64 E N 2.743 122.939 120.200 -0.007 0.000 2.070 64 E HA -0.169 4.181 4.350 0.000 0.000 0.197 64 E C 0.397 177.010 176.600 0.021 0.000 1.004 64 E CA 2.213 58.626 56.400 0.020 0.000 0.805 64 E CB 0.079 29.822 29.700 0.071 0.000 0.744 64 E HN 1.017 nan 8.360 nan 0.000 0.451 65 H N -1.794 117.201 119.070 -0.125 0.000 3.129 65 H HA 0.074 4.630 4.556 0.000 0.000 0.342 65 H C -2.046 173.167 175.328 -0.191 0.000 1.092 65 H CA -1.167 54.741 56.048 -0.233 0.000 1.310 65 H CB 2.045 31.560 29.762 -0.412 0.000 1.932 65 H HN -0.238 nan 8.280 nan 0.000 0.507 66 P HA -0.263 nan 4.420 nan 0.000 0.218 66 P C 1.384 178.900 177.300 0.359 0.000 1.154 66 P CA 1.513 64.686 63.100 0.121 0.000 0.872 66 P CB -0.009 31.700 31.700 0.015 0.000 0.790 67 F N -1.042 119.040 119.950 0.221 0.000 2.184 67 F HA -0.132 4.395 4.527 0.000 0.000 0.301 67 F C 1.416 177.369 175.800 0.255 0.000 1.076 67 F CA 0.253 58.260 58.000 0.011 0.000 1.295 67 F CB -0.326 38.384 39.000 -0.482 0.000 1.026 67 F HN -0.162 nan 8.300 nan 0.000 0.494 68 F N -0.511 119.604 119.950 0.276 0.000 2.469 68 F HA 0.553 5.080 4.527 0.000 0.000 0.332 68 F C 0.229 176.104 175.800 0.125 0.000 1.103 68 F CA -1.630 56.454 58.000 0.140 0.000 0.979 68 F CB 1.104 40.157 39.000 0.088 0.000 1.137 68 F HN -0.381 nan 8.300 nan 0.000 0.463 69 A N 4.725 127.727 122.820 0.303 0.000 2.376 69 A HA 0.701 5.021 4.320 0.000 0.000 0.298 69 A C -0.239 177.461 177.584 0.193 0.000 1.271 69 A CA -0.315 51.855 52.037 0.223 0.000 0.926 69 A CB -0.242 18.877 19.000 0.199 0.000 1.141 69 A HN 0.957 nan 8.150 nan 0.000 0.539 70 R N 0.927 121.547 120.500 0.199 0.000 3.570 70 R HA 0.515 4.855 4.340 0.000 0.000 0.270 70 R C -1.276 175.128 176.300 0.174 0.000 0.980 70 R CA -0.758 55.416 56.100 0.124 0.000 0.944 70 R CB 0.016 30.371 30.300 0.092 0.000 1.278 70 R HN 1.106 nan 8.270 nan 0.000 0.549 71 F N -1.076 118.931 119.950 0.096 0.000 2.711 71 F HA 0.720 5.247 4.527 0.000 0.000 0.313 71 F C -1.438 174.450 175.800 0.147 0.000 1.141 71 F CA -1.273 56.739 58.000 0.019 0.000 0.941 71 F CB 1.787 40.698 39.000 -0.148 0.000 1.349 71 F HN 0.495 nan 8.300 nan 0.000 0.464 72 K N 1.411 122.015 120.400 0.340 0.000 2.203 72 K HA 0.726 5.046 4.320 0.000 0.000 0.251 72 K C -1.905 174.977 176.600 0.471 0.000 0.944 72 K CA -1.058 55.412 56.287 0.304 0.000 0.829 72 K CB 2.410 35.014 32.500 0.173 0.000 1.125 72 K HN 0.687 nan 8.250 nan 0.000 0.430 73 L N 2.259 123.757 121.223 0.459 0.000 2.381 73 L HA 0.444 4.784 4.340 0.000 0.000 0.274 73 L C -1.152 175.866 176.870 0.247 0.000 0.988 73 L CA -0.383 54.704 54.840 0.413 0.000 0.824 73 L CB 1.685 44.081 42.059 0.560 0.000 1.263 73 L HN 0.574 nan 8.230 nan 0.000 0.410 74 R N 5.707 126.296 120.500 0.148 0.000 2.387 74 R HA 0.775 5.115 4.340 0.000 0.000 0.314 74 R C -1.498 174.794 176.300 -0.013 0.000 0.958 74 R CA -0.516 55.657 56.100 0.121 0.000 0.846 74 R CB 0.904 31.351 30.300 0.245 0.000 1.147 74 R HN 0.789 nan 8.270 nan 0.000 0.447 75 I N 3.221 123.815 120.570 0.039 0.000 2.498 75 I HA 0.330 4.500 4.170 0.000 0.000 0.290 75 I C -0.698 175.452 176.117 0.054 0.000 1.032 75 I CA -0.838 60.454 61.300 -0.014 0.000 1.073 75 I CB 2.126 40.115 38.000 -0.018 0.000 1.251 75 I HN 0.524 nan 8.210 nan 0.000 0.426 76 Q N 4.792 124.642 119.800 0.084 0.000 2.337 76 Q HA 0.655 4.995 4.340 0.000 0.000 0.270 76 Q C -1.141 174.906 176.000 0.077 0.000 1.043 76 Q CA -0.489 55.386 55.803 0.121 0.000 0.794 76 Q CB 2.724 31.610 28.738 0.246 0.000 1.281 76 Q HN 0.877 nan 8.270 nan 0.000 0.446 77 T N -0.949 113.630 114.554 0.041 0.000 2.831 77 T HA 0.501 4.851 4.350 0.000 0.000 0.287 77 T C -0.306 174.457 174.700 0.105 0.000 1.070 77 T CA -0.745 61.393 62.100 0.063 0.000 1.010 77 T CB 1.301 70.133 68.868 -0.059 0.000 1.264 77 T HN 0.445 nan 8.240 nan 0.000 0.532 78 T N 1.759 116.420 114.554 0.180 0.000 2.834 78 T HA 0.238 4.589 4.350 0.000 0.000 0.298 78 T C 0.444 175.234 174.700 0.150 0.000 0.966 78 T CA -0.429 61.761 62.100 0.151 0.000 1.141 78 T CB 0.347 69.305 68.868 0.149 0.000 0.905 78 T HN 0.809 nan 8.240 nan 0.000 0.535 79 E N 1.704 121.962 120.200 0.097 0.000 2.598 79 E HA 0.057 4.407 4.350 0.000 0.000 0.273 79 E C 1.374 178.036 176.600 0.104 0.000 1.029 79 E CA 0.939 57.388 56.400 0.082 0.000 0.985 79 E CB -0.241 29.492 29.700 0.056 0.000 0.988 79 E HN 0.986 nan 8.360 nan 0.000 0.460 80 G N 2.946 111.803 108.800 0.094 0.000 2.168 80 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 80 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 80 G C -0.320 174.686 174.900 0.176 0.000 0.977 80 G CA 0.665 45.825 45.100 0.101 0.000 0.659 80 G HN 0.660 nan 8.290 nan 0.000 0.533 81 Y N 0.885 121.196 120.300 0.018 0.000 2.445 81 Y HA 0.452 5.002 4.550 0.000 0.000 0.332 81 Y C -0.299 175.614 175.900 0.022 0.000 1.037 81 Y CA -1.244 56.868 58.100 0.019 0.000 1.296 81 Y CB 1.001 39.473 38.460 0.020 0.000 1.099 81 Y HN 0.138 nan 8.280 nan 0.000 0.496 82 D N 8.154 128.549 120.400 -0.008 0.000 2.458 82 D HA 0.003 4.643 4.640 0.000 0.000 0.243 82 D C -1.607 174.465 176.300 -0.381 0.000 1.146 82 D CA -1.369 52.548 54.000 -0.138 0.000 0.877 82 D CB 1.896 42.671 40.800 -0.042 0.000 1.176 82 D HN 0.355 nan 8.370 nan 0.000 0.461 83 P HA -0.163 nan 4.420 nan 0.000 0.216 83 P C 1.030 178.213 177.300 -0.195 0.000 1.153 83 P CA 1.155 64.064 63.100 -0.319 0.000 0.848 83 P CB 0.384 31.986 31.700 -0.163 0.000 0.787 84 K N -0.125 120.205 120.400 -0.116 0.000 2.059 84 K HA -0.191 4.129 4.320 0.000 0.000 0.212 84 K C 1.985 178.556 176.600 -0.048 0.000 1.050 84 K CA 1.843 58.094 56.287 -0.060 0.000 0.927 84 K CB -0.617 31.858 32.500 -0.042 0.000 0.714 84 K HN 0.156 nan 8.250 nan 0.000 0.447 85 D N 0.461 120.824 120.400 -0.061 0.000 2.104 85 D HA -0.157 4.483 4.640 0.000 0.000 0.194 85 D C 1.964 178.280 176.300 0.027 0.000 0.994 85 D CA 1.471 55.479 54.000 0.013 0.000 0.830 85 D CB -0.196 40.661 40.800 0.096 0.000 0.959 85 D HN 0.241 nan 8.370 nan 0.000 0.452 86 A N 1.114 123.873 122.820 -0.102 0.000 1.892 86 A HA -0.203 4.117 4.320 0.000 0.000 0.218 86 A C 2.215 179.814 177.584 0.025 0.000 1.188 86 A CA 1.326 53.356 52.037 -0.012 0.000 0.631 86 A CB -0.884 18.006 19.000 -0.184 0.000 0.822 86 A HN 0.253 nan 8.150 nan 0.000 0.447 87 L N -0.064 121.159 121.223 -0.001 0.000 1.971 87 L HA -0.236 4.104 4.340 0.000 0.000 0.215 87 L C 2.229 179.132 176.870 0.054 0.000 1.072 87 L CA 2.569 57.434 54.840 0.042 0.000 0.758 87 L CB -0.750 41.343 42.059 0.056 0.000 0.889 87 L HN 0.415 nan 8.230 nan 0.000 0.433 88 K N -0.354 120.074 120.400 0.047 0.000 1.977 88 K HA -0.283 4.037 4.320 0.000 0.000 0.231 88 K C 1.828 178.460 176.600 0.054 0.000 1.040 88 K CA 2.109 58.426 56.287 0.050 0.000 1.029 88 K CB -0.764 31.764 32.500 0.047 0.000 0.737 88 K HN 0.476 nan 8.250 nan 0.000 0.446 89 N N 0.757 119.496 118.700 0.064 0.000 2.103 89 N HA -0.298 4.442 4.740 0.000 0.000 0.200 89 N C 1.826 177.365 175.510 0.048 0.000 1.016 89 N CA 2.008 55.095 53.050 0.061 0.000 0.890 89 N CB -0.911 37.626 38.487 0.084 0.000 1.075 89 N HN 0.403 nan 8.380 nan 0.000 0.506 90 A N 0.679 123.530 122.820 0.051 0.000 2.054 90 A HA -0.228 4.092 4.320 0.000 0.000 0.223 90 A C 2.669 180.269 177.584 0.026 0.000 1.169 90 A CA 1.916 53.973 52.037 0.033 0.000 0.655 90 A CB -0.940 18.077 19.000 0.029 0.000 0.812 90 A HN 0.586 nan 8.150 nan 0.000 0.462 91 C N -1.195 118.128 119.300 0.038 0.000 2.564 91 C HA 0.025 4.485 4.460 0.000 0.000 0.281 91 C C 2.546 177.554 174.990 0.029 0.000 1.314 91 C CA 0.482 59.523 59.018 0.038 0.000 1.706 91 C CB -1.386 26.388 27.740 0.056 0.000 2.109 91 C HN 0.654 nan 8.230 nan 0.000 0.502 92 N N 1.438 120.157 118.700 0.032 0.000 2.060 92 N HA -0.185 4.555 4.740 0.000 0.000 0.195 92 N C 1.931 177.453 175.510 0.020 0.000 1.028 92 N CA 1.885 54.951 53.050 0.026 0.000 0.861 92 N CB -0.665 37.839 38.487 0.028 0.000 1.029 92 N HN 0.483 nan 8.380 nan 0.000 0.428 93 S N 0.989 116.701 115.700 0.020 0.000 2.368 93 S HA -0.101 4.369 4.470 0.000 0.000 0.226 93 S C 2.094 176.698 174.600 0.007 0.000 1.044 93 S CA 0.970 59.178 58.200 0.014 0.000 1.062 93 S CB -0.272 62.936 63.200 0.014 0.000 0.931 93 S HN 0.252 nan 8.310 nan 0.000 0.440 94 I N 1.005 121.578 120.570 0.005 0.000 2.286 94 I HA -0.193 3.977 4.170 0.000 0.000 0.248 94 I C 2.095 178.213 176.117 0.000 0.000 1.115 94 I CA 1.230 62.529 61.300 -0.002 0.000 1.392 94 I CB -0.397 37.600 38.000 -0.005 0.000 1.065 94 I HN 0.370 nan 8.210 nan 0.000 0.418 95 I N 0.611 121.185 120.570 0.007 0.000 2.133 95 I HA -0.273 3.897 4.170 0.000 0.000 0.238 95 I C 2.245 178.365 176.117 0.006 0.000 1.074 95 I CA 1.235 62.540 61.300 0.007 0.000 1.342 95 I CB -0.730 37.278 38.000 0.013 0.000 1.053 95 I HN 0.254 nan 8.210 nan 0.000 0.404 96 N N 1.578 120.283 118.700 0.009 0.000 2.060 96 N HA -0.216 4.525 4.740 0.000 0.000 0.195 96 N C 1.718 177.233 175.510 0.008 0.000 1.028 96 N CA 1.486 54.542 53.050 0.010 0.000 0.861 96 N CB -0.415 38.079 38.487 0.011 0.000 1.029 96 N HN 0.413 nan 8.380 nan 0.000 0.428 97 K N 0.641 121.044 120.400 0.005 0.000 2.063 97 K HA -0.054 4.266 4.320 0.000 0.000 0.208 97 K C 2.228 178.829 176.600 0.003 0.000 1.048 97 K CA 0.805 57.094 56.287 0.004 0.000 0.928 97 K CB -0.280 32.219 32.500 -0.002 0.000 0.713 97 K HN 0.159 nan 8.250 nan 0.000 0.442 98 L N 0.206 121.428 121.223 -0.003 0.000 2.017 98 L HA -0.138 4.202 4.340 0.000 0.000 0.208 98 L C 2.622 179.492 176.870 0.000 0.000 1.073 98 L CA 1.443 56.278 54.840 -0.009 0.000 0.745 98 L CB -1.091 40.959 42.059 -0.015 0.000 0.894 98 L HN 0.360 nan 8.230 nan 0.000 0.432 99 G N -0.241 108.562 108.800 0.005 0.000 2.545 99 G HA2 -0.357 3.603 3.960 0.000 0.000 0.222 99 G HA3 -0.357 3.603 3.960 0.000 0.000 0.222 99 G C 1.676 176.588 174.900 0.020 0.000 1.126 99 G CA 1.200 46.307 45.100 0.011 0.000 0.754 99 G HN 0.519 nan 8.290 nan 0.000 0.583 100 A N 0.169 123.001 122.820 0.021 0.000 1.855 100 A HA 0.248 4.568 4.320 0.000 0.000 0.213 100 A C 2.404 180.015 177.584 0.045 0.000 1.195 100 A CA 1.229 53.284 52.037 0.031 0.000 0.610 100 A CB -0.510 18.506 19.000 0.026 0.000 0.837 100 A HN 0.354 nan 8.150 nan 0.000 0.444 101 L N -0.191 121.055 121.223 0.038 0.000 2.013 101 L HA -0.266 4.074 4.340 0.000 0.000 0.212 101 L C 2.649 179.564 176.870 0.075 0.000 1.073 101 L CA 2.300 57.172 54.840 0.053 0.000 0.753 101 L CB -0.277 41.792 42.059 0.017 0.000 0.890 101 L HN 0.517 nan 8.230 nan 0.000 0.432 102 K N -1.088 119.333 120.400 0.035 0.000 2.044 102 K HA -0.215 4.105 4.320 0.000 0.000 0.210 102 K C 1.827 178.496 176.600 0.115 0.000 1.049 102 K CA 2.170 58.480 56.287 0.038 0.000 0.927 102 K CB -0.146 32.360 32.500 0.010 0.000 0.713 102 K HN 0.362 nan 8.250 nan 0.000 0.443 103 T N 1.419 116.027 114.554 0.090 0.000 2.564 103 T HA -0.101 4.250 4.350 0.000 0.000 0.259 103 T C 1.483 176.254 174.700 0.118 0.000 1.087 103 T CA 1.509 63.665 62.100 0.093 0.000 1.184 103 T CB -0.513 68.391 68.868 0.060 0.000 0.864 103 T HN 0.303 nan 8.240 nan 0.000 0.403 104 N N 0.823 119.585 118.700 0.102 0.000 2.493 104 N HA -0.084 4.656 4.740 0.000 0.000 0.191 104 N C 1.257 176.847 175.510 0.133 0.000 1.041 104 N CA 0.646 53.753 53.050 0.095 0.000 0.904 104 N CB -0.442 38.092 38.487 0.078 0.000 0.948 104 N HN 0.411 nan 8.380 nan 0.000 0.446 105 F N 1.517 121.488 119.950 0.036 0.000 2.104 105 F HA 0.032 4.559 4.527 0.000 0.000 0.288 105 F C 2.068 177.924 175.800 0.093 0.000 1.107 105 F CA 0.977 59.007 58.000 0.049 0.000 1.208 105 F CB -0.334 38.674 39.000 0.013 0.000 1.033 105 F HN -0.067 nan 8.300 nan 0.000 0.478 106 E N -0.046 120.289 120.200 0.226 0.000 2.114 106 E HA -0.245 4.105 4.350 0.000 0.000 0.199 106 E C 2.028 178.673 176.600 0.074 0.000 1.008 106 E CA 2.088 58.575 56.400 0.145 0.000 0.810 106 E CB -0.535 29.276 29.700 0.184 0.000 0.739 106 E HN 0.439 nan 8.360 nan 0.000 0.456 107 T N 1.332 115.916 114.554 0.050 0.000 2.570 107 T HA -0.232 4.118 4.350 0.000 0.000 0.266 107 T C 1.662 176.354 174.700 -0.014 0.000 1.071 107 T CA 1.544 63.659 62.100 0.024 0.000 1.172 107 T CB -0.305 68.576 68.868 0.022 0.000 0.864 107 T HN 0.186 nan 8.240 nan 0.000 0.421 108 E N -0.015 120.149 120.200 -0.059 0.000 2.085 108 E HA -0.157 4.193 4.350 0.000 0.000 0.194 108 E C 1.930 178.465 176.600 -0.109 0.000 0.994 108 E CA 0.887 57.230 56.400 -0.095 0.000 0.801 108 E CB -0.357 29.269 29.700 -0.123 0.000 0.743 108 E HN 0.675 nan 8.360 nan 0.000 0.453 109 W N 2.271 123.359 121.300 -0.353 0.000 2.332 109 W HA -0.223 4.437 4.660 0.000 0.000 0.321 109 W C 1.587 178.019 176.519 -0.144 0.000 1.219 109 W CA 1.389 58.556 57.345 -0.297 0.000 1.277 109 W CB -0.388 28.863 29.460 -0.347 0.000 1.161 109 W HN 0.067 nan 8.180 nan 0.000 0.476 110 N N 1.031 119.734 118.700 0.004 0.000 2.137 110 N HA -0.198 4.542 4.740 0.000 0.000 0.190 110 N C 1.665 177.082 175.510 -0.155 0.000 1.017 110 N CA 1.909 54.919 53.050 -0.067 0.000 0.859 110 N CB -0.928 37.577 38.487 0.030 0.000 1.002 110 N HN 0.313 nan 8.380 nan 0.000 0.428 111 L N 0.605 121.748 121.223 -0.134 0.000 2.675 111 L HA 0.002 4.343 4.340 0.000 0.000 0.238 111 L C 0.446 177.206 176.870 -0.184 0.000 1.155 111 L CA 0.489 55.252 54.840 -0.128 0.000 0.881 111 L CB -0.287 41.718 42.059 -0.091 0.000 1.008 111 L HN 0.052 nan 8.230 nan 0.000 0.443 112 Q N 0.303 119.923 119.800 -0.301 0.000 2.215 112 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 112 Q C -0.284 175.521 176.000 -0.325 0.000 0.972 112 Q CA -0.106 55.488 55.803 -0.347 0.000 0.889 112 Q CB 2.186 30.608 28.738 -0.527 0.000 1.281 112 Q HN -0.043 nan 8.270 nan 0.000 0.456 113 T N 1.818 116.222 114.554 -0.250 0.000 2.791 113 T HA 0.756 5.106 4.350 0.000 0.000 0.288 113 T C 0.000 174.592 174.700 -0.180 0.000 0.999 113 T CA -0.468 61.519 62.100 -0.188 0.000 0.952 113 T CB 0.468 69.262 68.868 -0.123 0.000 0.938 113 T HN 0.520 nan 8.240 nan 0.000 0.444 114 L N 0.000 121.119 121.223 -0.173 0.000 2.949 114 L HA 0.000 4.340 4.340 0.000 0.000 0.249 114 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 114 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502