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 2yu9_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 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 N N 2.101 120.761 118.700 -0.067 0.000 2.295 2 N HA 0.400 5.140 4.740 0.000 0.000 0.221 2 N C -0.177 175.253 175.510 -0.133 0.000 1.129 2 N CA 0.215 53.214 53.050 -0.086 0.000 0.836 2 N CB 1.136 39.578 38.487 -0.075 0.000 1.040 2 N HN 0.461 nan 8.380 nan 0.000 0.494 3 A N 2.384 125.126 122.820 -0.130 0.000 2.276 3 A HA 0.375 4.695 4.320 0.000 0.000 0.300 3 A C -1.996 175.477 177.584 -0.185 0.000 1.235 3 A CA -1.149 50.788 52.037 -0.166 0.000 0.867 3 A CB 0.247 19.170 19.000 -0.129 0.000 1.137 3 A HN 0.052 nan 8.150 nan 0.000 0.527 4 P HA 0.086 nan 4.420 nan 0.000 0.271 4 P C -0.495 176.644 177.300 -0.269 0.000 1.233 4 P CA -0.243 62.709 63.100 -0.246 0.000 0.764 4 P CB 0.588 32.109 31.700 -0.297 0.000 0.825 5 D N 3.110 123.309 120.400 -0.335 0.000 2.571 5 D HA -0.095 4.545 4.640 0.000 0.000 0.231 5 D C 1.493 177.479 176.300 -0.523 0.000 1.133 5 D CA 0.122 53.822 54.000 -0.500 0.000 0.862 5 D CB 0.909 41.200 40.800 -0.848 0.000 1.179 5 D HN 0.169 nan 8.370 nan 0.000 0.474 6 R N 3.167 123.456 120.500 -0.353 0.000 2.103 6 R HA -0.209 4.131 4.340 0.000 0.000 0.234 6 R C 2.169 178.373 176.300 -0.161 0.000 1.132 6 R CA 1.331 57.343 56.100 -0.146 0.000 0.925 6 R CB -1.338 28.979 30.300 0.029 0.000 0.842 6 R HN 0.675 nan 8.270 nan 0.000 0.430 7 F N 1.356 121.262 119.950 -0.075 0.000 2.549 7 F HA -0.045 4.482 4.527 0.000 0.000 0.295 7 F C 0.773 176.302 175.800 -0.452 0.000 1.124 7 F CA 0.474 58.224 58.000 -0.416 0.000 1.482 7 F CB -0.924 37.851 39.000 -0.375 0.000 1.108 7 F HN 0.052 nan 8.300 nan 0.000 0.602 8 E N 0.466 120.454 120.200 -0.354 0.000 2.359 8 E HA 0.144 4.494 4.350 0.000 0.000 0.187 8 E C 1.561 178.141 176.600 -0.034 0.000 1.081 8 E CA -0.098 56.202 56.400 -0.166 0.000 0.929 8 E CB -0.140 29.434 29.700 -0.210 0.000 1.086 8 E HN 0.584 nan 8.360 nan 0.000 0.462 9 L N -0.780 120.462 121.223 0.031 0.000 2.515 9 L HA 0.134 4.474 4.340 0.000 0.000 0.223 9 L C 1.383 178.470 176.870 0.362 0.000 1.079 9 L CA 0.442 55.422 54.840 0.232 0.000 0.857 9 L CB 0.137 42.392 42.059 0.327 0.000 1.050 9 L HN 0.289 nan 8.230 nan 0.000 0.476 10 F N -3.048 116.968 119.950 0.110 0.000 2.671 10 F HA 0.331 4.858 4.527 0.000 0.000 0.303 10 F C 0.582 176.446 175.800 0.106 0.000 0.935 10 F CA -0.773 57.289 58.000 0.103 0.000 1.136 10 F CB -0.041 39.010 39.000 0.086 0.000 0.929 10 F HN -0.320 nan 8.300 nan 0.000 0.659 11 L N 3.286 124.314 121.223 -0.326 0.000 2.453 11 L HA 0.177 4.517 4.340 0.000 0.000 0.272 11 L C -0.427 176.434 176.870 -0.016 0.000 1.182 11 L CA -0.170 54.588 54.840 -0.135 0.000 0.858 11 L CB 0.665 42.607 42.059 -0.195 0.000 1.120 11 L HN 0.109 nan 8.230 nan 0.000 0.474 12 L N 3.355 124.588 121.223 0.016 0.000 2.367 12 L HA 0.385 4.725 4.340 0.000 0.000 0.275 12 L C 1.107 177.991 176.870 0.023 0.000 1.129 12 L CA 0.258 55.115 54.840 0.029 0.000 0.839 12 L CB 0.110 42.184 42.059 0.024 0.000 1.133 12 L HN 0.649 nan 8.230 nan 0.000 0.453 13 G N 1.542 110.362 108.800 0.033 0.000 2.479 13 G HA2 0.126 4.086 3.960 0.000 0.000 0.275 13 G HA3 0.126 4.086 3.960 0.000 0.000 0.275 13 G C -0.408 174.502 174.900 0.017 0.000 1.421 13 G CA -0.439 44.683 45.100 0.036 0.000 1.059 13 G HN 0.630 nan 8.290 nan 0.000 0.535 14 E N -1.066 119.143 120.200 0.015 0.000 2.248 14 E HA 0.447 4.798 4.350 0.000 0.000 0.272 14 E C 1.080 177.679 176.600 -0.002 0.000 1.008 14 E CA 0.361 56.764 56.400 0.004 0.000 0.856 14 E CB 1.181 30.883 29.700 0.003 0.000 1.120 14 E HN 0.823 nan 8.360 nan 0.000 0.397 15 G N 3.718 112.514 108.800 -0.008 0.000 5.229 15 G HA2 -0.364 3.596 3.960 0.000 0.000 0.250 15 G HA3 -0.364 3.596 3.960 0.000 0.000 0.250 15 G C -0.278 174.612 174.900 -0.017 0.000 1.380 15 G CA 0.382 45.474 45.100 -0.014 0.000 0.933 15 G HN 0.669 nan 8.290 nan 0.000 0.731 16 E N 2.285 122.476 120.200 -0.016 0.000 3.131 16 E HA 0.285 4.636 4.350 0.000 0.000 0.258 16 E C 0.706 177.295 176.600 -0.019 0.000 0.901 16 E CA 0.683 57.073 56.400 -0.018 0.000 0.964 16 E CB 0.118 29.814 29.700 -0.005 0.000 0.903 16 E HN 0.808 nan 8.360 nan 0.000 0.537 17 S N 2.603 118.282 115.700 -0.034 0.000 2.689 17 S HA 0.326 4.796 4.470 0.000 0.000 0.306 17 S C 0.681 175.246 174.600 -0.058 0.000 1.104 17 S CA -1.098 57.078 58.200 -0.040 0.000 0.973 17 S CB 2.109 65.281 63.200 -0.047 0.000 1.121 17 S HN 0.394 nan 8.310 nan 0.000 0.523 18 K N -0.319 120.045 120.400 -0.061 0.000 2.288 18 K HA 0.266 4.586 4.320 0.000 0.000 0.201 18 K C -0.123 176.361 176.600 -0.193 0.000 1.048 18 K CA 0.721 56.964 56.287 -0.074 0.000 0.956 18 K CB -0.447 32.034 32.500 -0.032 0.000 0.746 18 K HN 0.623 nan 8.250 nan 0.000 0.461 19 L N 0.541 121.636 121.223 -0.214 0.000 2.401 19 L HA 0.388 4.728 4.340 0.000 0.000 0.266 19 L C -0.475 176.257 176.870 -0.229 0.000 0.991 19 L CA -0.799 53.844 54.840 -0.328 0.000 0.818 19 L CB 2.238 44.081 42.059 -0.359 0.000 1.321 19 L HN -0.283 nan 8.230 nan 0.000 0.413 20 K N 4.520 124.773 120.400 -0.246 0.000 2.687 20 K HA 0.348 4.669 4.320 0.000 0.000 0.249 20 K C -1.364 175.150 176.600 -0.144 0.000 0.994 20 K CA -0.477 55.715 56.287 -0.158 0.000 0.913 20 K CB 1.916 34.341 32.500 -0.124 0.000 1.202 20 K HN 0.541 nan 8.250 nan 0.000 0.460 21 I N 0.710 121.212 120.570 -0.115 0.000 2.353 21 I HA 0.565 4.735 4.170 0.000 0.000 0.293 21 I C -0.818 175.266 176.117 -0.055 0.000 0.992 21 I CA -0.008 61.242 61.300 -0.085 0.000 1.268 21 I CB 1.272 39.224 38.000 -0.080 0.000 1.387 21 I HN 0.378 nan 8.210 nan 0.000 0.478 22 D N 7.611 127.989 120.400 -0.037 0.000 2.757 22 D HA 0.429 5.069 4.640 0.000 0.000 0.249 22 D C -2.675 173.620 176.300 -0.009 0.000 1.168 22 D CA -0.901 53.085 54.000 -0.023 0.000 0.870 22 D CB 2.564 43.352 40.800 -0.021 0.000 1.411 22 D HN 0.345 nan 8.370 nan 0.000 0.525 23 P HA -0.108 nan 4.420 nan 0.000 0.263 23 P C -0.121 177.185 177.300 0.010 0.000 1.162 23 P CA 0.402 63.503 63.100 0.001 0.000 0.758 23 P CB 0.610 32.309 31.700 -0.002 0.000 0.773 24 D N 2.319 122.732 120.400 0.021 0.000 2.338 24 D HA -0.010 4.630 4.640 0.000 0.000 0.255 24 D C 1.239 177.551 176.300 0.020 0.000 1.237 24 D CA 0.226 54.244 54.000 0.030 0.000 0.883 24 D CB 0.782 41.612 40.800 0.049 0.000 1.087 24 D HN 0.371 nan 8.370 nan 0.000 0.485 25 T N 2.263 116.826 114.554 0.016 0.000 2.849 25 T HA -0.171 4.179 4.350 0.000 0.000 0.270 25 T C 1.321 176.026 174.700 0.008 0.000 1.066 25 T CA 0.934 63.039 62.100 0.010 0.000 1.130 25 T CB 0.177 69.049 68.868 0.007 0.000 0.864 25 T HN 0.287 nan 8.240 nan 0.000 0.481 26 K N 1.345 121.752 120.400 0.011 0.000 2.262 26 K HA 0.505 4.825 4.320 0.000 0.000 0.200 26 K C 1.099 177.700 176.600 0.001 0.000 1.058 26 K CA 0.719 57.008 56.287 0.004 0.000 0.974 26 K CB -0.008 32.492 32.500 0.000 0.000 0.910 26 K HN 0.480 nan 8.250 nan 0.000 0.484 27 A N 3.918 126.743 122.820 0.008 0.000 2.317 27 A HA 0.480 4.800 4.320 0.000 0.000 0.327 27 A C -2.466 175.128 177.584 0.017 0.000 1.178 27 A CA -1.613 50.428 52.037 0.007 0.000 0.817 27 A CB 0.426 19.429 19.000 0.006 0.000 1.189 27 A HN -0.068 nan 8.150 nan 0.000 0.489 28 P HA 0.000 nan 4.420 nan 0.000 0.267 28 P C -0.106 177.212 177.300 0.029 0.000 1.205 28 P CA 0.156 63.267 63.100 0.019 0.000 0.765 28 P CB 0.335 32.045 31.700 0.016 0.000 0.828 29 N N 0.438 119.155 118.700 0.028 0.000 2.708 29 N HA -0.177 4.563 4.740 0.000 0.000 0.255 29 N C -1.019 174.517 175.510 0.042 0.000 1.046 29 N CA 1.113 54.183 53.050 0.033 0.000 0.715 29 N CB -1.085 37.426 38.487 0.041 0.000 0.895 29 N HN 0.682 nan 8.380 nan 0.000 0.545 30 A N -0.536 122.308 122.820 0.040 0.000 2.532 30 A HA 0.884 5.204 4.320 0.000 0.000 0.290 30 A C -0.767 176.842 177.584 0.041 0.000 1.143 30 A CA -0.142 51.929 52.037 0.057 0.000 0.728 30 A CB 2.633 21.680 19.000 0.078 0.000 1.317 30 A HN 0.618 nan 8.150 nan 0.000 0.414 31 V N -0.057 119.888 119.914 0.052 0.000 3.077 31 V HA 0.593 4.713 4.120 0.000 0.000 0.299 31 V C -1.733 174.390 176.094 0.049 0.000 1.276 31 V CA -0.378 61.942 62.300 0.033 0.000 0.993 31 V CB 2.297 34.125 31.823 0.009 0.000 1.076 31 V HN 1.009 nan 8.190 nan 0.000 0.434 32 V N 7.202 127.136 119.914 0.034 0.000 2.349 32 V HA 0.525 4.645 4.120 0.000 0.000 0.284 32 V C -0.126 175.976 176.094 0.012 0.000 1.014 32 V CA -0.319 62.008 62.300 0.044 0.000 0.826 32 V CB 1.308 33.157 31.823 0.043 0.000 1.009 32 V HN 0.659 nan 8.190 nan 0.000 0.431 33 I N 3.721 124.308 120.570 0.028 0.000 2.342 33 I HA 0.323 4.493 4.170 0.000 0.000 0.291 33 I C 0.528 176.612 176.117 -0.055 0.000 1.010 33 I CA 0.103 61.372 61.300 -0.053 0.000 1.308 33 I CB 1.548 39.508 38.000 -0.066 0.000 1.400 33 I HN 0.437 nan 8.210 nan 0.000 0.488 34 T N 6.714 121.172 114.554 -0.161 0.000 2.744 34 T HA 0.417 4.767 4.350 0.000 0.000 0.291 34 T C -0.452 174.060 174.700 -0.313 0.000 0.957 34 T CA -0.164 61.844 62.100 -0.154 0.000 1.002 34 T CB 0.148 68.955 68.868 -0.101 0.000 0.919 34 T HN 0.109 nan 8.240 nan 0.000 0.468 35 F N 2.744 122.412 119.950 -0.470 0.000 2.334 35 F HA 0.384 4.912 4.527 0.000 0.000 0.367 35 F C 0.811 176.468 175.800 -0.239 0.000 1.115 35 F CA -1.068 56.651 58.000 -0.468 0.000 1.116 35 F CB 0.899 39.267 39.000 -1.054 0.000 1.230 35 F HN 0.421 nan 8.300 nan 0.000 0.484 36 E N 3.942 124.139 120.200 -0.004 0.000 2.313 36 E HA 0.251 4.601 4.350 0.000 0.000 0.276 36 E C -0.281 176.394 176.600 0.126 0.000 1.031 36 E CA -0.252 56.178 56.400 0.050 0.000 0.857 36 E CB 0.443 30.148 29.700 0.009 0.000 1.040 36 E HN 0.221 nan 8.360 nan 0.000 0.408 37 K N 1.797 122.292 120.400 0.159 0.000 3.653 37 K HA -0.225 4.095 4.320 0.000 0.000 0.275 37 K C -0.727 176.016 176.600 0.238 0.000 0.962 37 K CA 0.812 57.212 56.287 0.189 0.000 0.773 37 K CB -1.369 31.223 32.500 0.153 0.000 1.463 37 K HN 0.580 nan 8.250 nan 0.000 0.450 38 E N 0.108 120.486 120.200 0.296 0.000 2.401 38 E HA 0.361 4.711 4.350 0.000 0.000 0.283 38 E C -0.981 175.900 176.600 0.469 0.000 1.053 38 E CA -0.169 56.447 56.400 0.360 0.000 0.842 38 E CB 1.109 31.084 29.700 0.458 0.000 1.222 38 E HN 0.233 nan 8.360 nan 0.000 0.429 39 D N 0.312 120.821 120.400 0.182 0.000 4.389 39 D HA 0.195 4.836 4.640 0.000 0.000 0.260 39 D C 0.923 177.014 176.300 -0.349 0.000 1.677 39 D CA -0.101 53.844 54.000 -0.090 0.000 1.046 39 D CB -0.131 40.618 40.800 -0.085 0.000 1.482 39 D HN 0.421 nan 8.370 nan 0.000 0.644 40 H N 0.242 119.240 119.070 -0.119 0.000 2.326 40 H HA 0.026 4.582 4.556 0.000 0.000 0.301 40 H C 1.788 177.010 175.328 -0.176 0.000 1.081 40 H CA 2.266 58.254 56.048 -0.101 0.000 1.334 40 H CB -0.750 29.004 29.762 -0.013 0.000 1.385 40 H HN 0.406 nan 8.280 nan 0.000 0.504 41 T N 1.036 115.596 114.554 0.010 0.000 2.736 41 T HA -0.217 4.134 4.350 0.000 0.000 0.265 41 T C 2.068 176.697 174.700 -0.118 0.000 1.031 41 T CA 1.831 63.903 62.100 -0.047 0.000 1.155 41 T CB -0.250 68.605 68.868 -0.022 0.000 0.849 41 T HN 0.233 nan 8.240 nan 0.000 0.471 42 L N -1.008 120.101 121.223 -0.191 0.000 2.840 42 L HA 0.413 4.753 4.340 0.000 0.000 0.249 42 L C 2.272 178.862 176.870 -0.466 0.000 1.119 42 L CA 0.366 55.074 54.840 -0.221 0.000 0.930 42 L CB 0.048 42.067 42.059 -0.067 0.000 1.295 42 L HN 0.295 nan 8.230 nan 0.000 0.534 43 G N 0.018 108.323 108.800 -0.826 0.000 2.404 43 G HA2 -0.271 3.690 3.960 0.000 0.000 0.213 43 G HA3 -0.271 3.690 3.960 0.000 0.000 0.213 43 G C 1.211 175.264 174.900 -1.411 0.000 1.189 43 G CA 0.761 45.048 45.100 -1.356 0.000 0.796 43 G HN 0.331 nan 8.290 nan 0.000 0.532 44 N N 0.345 118.233 118.700 -1.354 0.000 2.061 44 N HA -0.116 4.624 4.740 0.000 0.000 0.193 44 N C 2.149 177.330 175.510 -0.549 0.000 1.030 44 N CA 1.125 53.572 53.050 -1.004 0.000 0.856 44 N CB -0.484 37.761 38.487 -0.402 0.000 1.023 44 N HN 0.183 nan 8.380 nan 0.000 0.424 45 L N 0.940 121.926 121.223 -0.394 0.000 1.978 45 L HA -0.102 4.239 4.340 0.000 0.000 0.218 45 L C 2.249 178.993 176.870 -0.211 0.000 1.075 45 L CA 1.601 56.298 54.840 -0.238 0.000 0.767 45 L CB -0.792 41.158 42.059 -0.181 0.000 0.890 45 L HN 0.299 nan 8.230 nan 0.000 0.434 46 I N -1.293 119.135 120.570 -0.235 0.000 2.361 46 I HA -0.286 3.885 4.170 0.000 0.000 0.251 46 I C 2.717 178.746 176.117 -0.147 0.000 1.133 46 I CA 0.968 62.180 61.300 -0.148 0.000 1.413 46 I CB -0.284 37.654 38.000 -0.103 0.000 1.073 46 I HN 0.336 nan 8.210 nan 0.000 0.424 47 R N 1.035 121.385 120.500 -0.249 0.000 2.055 47 R HA -0.116 4.224 4.340 0.000 0.000 0.228 47 R C 2.278 178.506 176.300 -0.121 0.000 1.143 47 R CA 1.649 57.643 56.100 -0.176 0.000 0.945 47 R CB -0.272 29.905 30.300 -0.205 0.000 0.841 47 R HN 0.299 nan 8.270 nan 0.000 0.429 48 A N 0.742 123.478 122.820 -0.139 0.000 2.119 48 A HA -0.099 4.221 4.320 0.000 0.000 0.217 48 A C 1.921 179.468 177.584 -0.061 0.000 1.153 48 A CA 0.949 52.935 52.037 -0.084 0.000 0.692 48 A CB -0.238 18.711 19.000 -0.085 0.000 0.799 48 A HN 0.363 nan 8.150 nan 0.000 0.458 49 E N 0.054 120.213 120.200 -0.068 0.000 2.051 49 E HA -0.043 4.307 4.350 0.000 0.000 0.189 49 E C 1.887 178.476 176.600 -0.019 0.000 0.979 49 E CA 0.631 57.008 56.400 -0.039 0.000 0.803 49 E CB -0.294 29.383 29.700 -0.039 0.000 0.761 49 E HN 0.590 nan 8.360 nan 0.000 0.451 50 L N 0.582 121.790 121.223 -0.024 0.000 2.265 50 L HA -0.178 4.162 4.340 0.000 0.000 0.215 50 L C 2.252 179.127 176.870 0.007 0.000 1.117 50 L CA 0.360 55.200 54.840 -0.000 0.000 0.782 50 L CB -0.044 42.011 42.059 -0.008 0.000 0.914 50 L HN 0.140 nan 8.230 nan 0.000 0.441 51 L N -0.607 120.610 121.223 -0.009 0.000 2.291 51 L HA -0.159 4.181 4.340 0.000 0.000 0.214 51 L C 2.047 178.926 176.870 0.015 0.000 1.120 51 L CA 1.489 56.330 54.840 0.003 0.000 0.799 51 L CB -0.826 41.228 42.059 -0.007 0.000 0.925 51 L HN 0.327 nan 8.230 nan 0.000 0.446 52 N N -1.010 117.696 118.700 0.010 0.000 2.188 52 N HA -0.151 4.590 4.740 0.000 0.000 0.184 52 N C 0.554 176.077 175.510 0.023 0.000 1.018 52 N CA 0.316 53.374 53.050 0.013 0.000 0.858 52 N CB -0.120 38.371 38.487 0.007 0.000 0.989 52 N HN 0.320 nan 8.380 nan 0.000 0.426 53 D N 1.361 121.783 120.400 0.036 0.000 2.451 53 D HA -0.047 4.593 4.640 0.000 0.000 0.254 53 D C 0.809 177.139 176.300 0.049 0.000 1.204 53 D CA 0.322 54.353 54.000 0.053 0.000 0.896 53 D CB 0.607 41.467 40.800 0.099 0.000 1.136 53 D HN 0.144 nan 8.370 nan 0.000 0.499 54 R N 2.786 123.300 120.500 0.024 0.000 2.189 54 R HA -0.063 4.277 4.340 0.000 0.000 0.218 54 R C 1.308 177.620 176.300 0.021 0.000 1.074 54 R CA 0.757 56.868 56.100 0.017 0.000 0.991 54 R CB 0.255 30.554 30.300 -0.001 0.000 0.883 54 R HN 0.313 nan 8.270 nan 0.000 0.457 55 K N 0.557 120.961 120.400 0.008 0.000 2.504 55 K HA 0.111 4.431 4.320 0.000 0.000 0.199 55 K C -0.552 176.137 176.600 0.148 0.000 1.028 55 K CA 0.056 56.352 56.287 0.014 0.000 1.164 55 K CB 0.769 33.159 32.500 -0.184 0.000 0.877 55 K HN -0.093 nan 8.250 nan 0.000 0.508 56 V N 2.032 122.028 119.914 0.137 0.000 2.347 56 V HA 0.130 4.250 4.120 0.000 0.000 0.280 56 V C 1.105 177.275 176.094 0.128 0.000 1.021 56 V CA -0.390 62.001 62.300 0.151 0.000 0.847 56 V CB 1.365 33.263 31.823 0.125 0.000 0.990 56 V HN 0.230 nan 8.190 nan 0.000 0.444 57 L N 4.101 125.414 121.223 0.149 0.000 2.068 57 L HA 0.205 4.545 4.340 0.000 0.000 0.204 57 L C 0.394 177.415 176.870 0.252 0.000 1.076 57 L CA 1.607 56.545 54.840 0.163 0.000 0.753 57 L CB 0.020 42.167 42.059 0.146 0.000 0.910 57 L HN 0.537 nan 8.230 nan 0.000 0.439 58 F N -0.326 119.657 119.950 0.054 0.000 2.628 58 F HA 0.673 5.200 4.527 0.000 0.000 0.309 58 F C -1.283 174.553 175.800 0.061 0.000 1.108 58 F CA -1.043 56.988 58.000 0.052 0.000 0.971 58 F CB 1.582 40.610 39.000 0.046 0.000 1.279 58 F HN -0.218 nan 8.300 nan 0.000 0.441 59 A N 3.729 126.083 122.820 -0.776 0.000 2.512 59 A HA 0.932 5.253 4.320 0.000 0.000 0.294 59 A C -1.909 175.308 177.584 -0.613 0.000 1.054 59 A CA 0.072 51.775 52.037 -0.557 0.000 0.756 59 A CB 0.959 19.842 19.000 -0.196 0.000 1.293 59 A HN 1.936 nan 8.150 nan 0.000 0.395 60 A N 1.214 123.781 122.820 -0.421 0.000 2.612 60 A HA 0.883 5.203 4.320 0.000 0.000 0.293 60 A C -1.252 176.394 177.584 0.102 0.000 1.075 60 A CA -0.248 51.700 52.037 -0.149 0.000 0.680 60 A CB 0.909 19.790 19.000 -0.197 0.000 1.279 60 A HN 2.194 nan 8.150 nan 0.000 0.411 61 Y N 0.069 120.358 120.300 -0.018 0.000 2.553 61 Y HA 0.835 5.386 4.550 0.000 0.000 0.347 61 Y C -0.786 175.164 175.900 0.084 0.000 1.019 61 Y CA -0.948 57.196 58.100 0.073 0.000 1.032 61 Y CB 1.980 40.459 38.460 0.031 0.000 1.284 61 Y HN 0.818 nan 8.280 nan 0.000 0.466 62 K N 2.615 122.930 120.400 -0.142 0.000 2.571 62 K HA 0.525 4.845 4.320 0.000 0.000 0.252 62 K C -1.655 174.934 176.600 -0.019 0.000 0.956 62 K CA -0.995 55.152 56.287 -0.233 0.000 0.822 62 K CB 2.036 34.478 32.500 -0.097 0.000 1.286 62 K HN 0.832 nan 8.250 nan 0.000 0.439 63 V N 0.125 119.993 119.914 -0.076 0.000 2.521 63 V HA 0.154 4.274 4.120 0.000 0.000 0.286 63 V C 0.899 177.009 176.094 0.027 0.000 1.034 63 V CA 0.029 62.334 62.300 0.009 0.000 1.045 63 V CB 1.213 32.957 31.823 -0.131 0.000 0.974 63 V HN 1.094 nan 8.190 nan 0.000 0.480 64 E N 2.582 122.837 120.200 0.090 0.000 2.075 64 E HA 0.083 4.433 4.350 0.000 0.000 0.190 64 E C 0.239 176.906 176.600 0.112 0.000 0.969 64 E CA 0.495 56.945 56.400 0.083 0.000 0.815 64 E CB 0.267 30.020 29.700 0.088 0.000 0.776 64 E HN 0.950 nan 8.360 nan 0.000 0.457 65 H N -0.848 118.293 119.070 0.119 0.000 2.609 65 H HA 0.195 4.751 4.556 0.000 0.000 0.344 65 H C -2.029 173.373 175.328 0.123 0.000 1.040 65 H CA -2.198 53.912 56.048 0.104 0.000 1.216 65 H CB 1.949 31.833 29.762 0.203 0.000 1.529 65 H HN -0.102 nan 8.280 nan 0.000 0.519 66 P HA -0.178 nan 4.420 nan 0.000 0.227 66 P C 0.747 178.196 177.300 0.249 0.000 1.145 66 P CA 1.272 64.377 63.100 0.009 0.000 0.769 66 P CB -0.018 31.598 31.700 -0.141 0.000 0.769 67 F N -1.782 118.276 119.950 0.180 0.000 2.789 67 F HA 0.116 4.644 4.527 0.001 0.000 0.300 67 F C 0.588 175.995 175.800 -0.656 0.000 1.132 67 F CA -0.109 57.704 58.000 -0.311 0.000 1.404 67 F CB 0.190 38.801 39.000 -0.648 0.000 1.114 67 F HN -0.203 nan 8.300 nan 0.000 0.584 68 F N -1.768 118.353 119.950 0.285 0.000 2.581 68 F HA 0.423 4.950 4.527 0.000 0.000 0.311 68 F C 0.669 176.552 175.800 0.139 0.000 1.113 68 F CA -0.972 57.129 58.000 0.169 0.000 0.935 68 F CB 1.119 40.208 39.000 0.148 0.000 1.232 68 F HN -0.267 nan 8.300 nan 0.000 0.445 69 A N 2.102 125.096 122.820 0.289 0.000 1.933 69 A HA -0.126 4.194 4.320 0.000 0.000 0.218 69 A C 1.462 179.208 177.584 0.270 0.000 1.175 69 A CA 0.717 52.892 52.037 0.231 0.000 0.628 69 A CB -0.511 18.618 19.000 0.214 0.000 0.814 69 A HN 0.777 nan 8.150 nan 0.000 0.444 70 R N 0.222 120.875 120.500 0.254 0.000 3.209 70 R HA -0.008 4.332 4.340 0.000 0.000 0.307 70 R C -0.708 175.727 176.300 0.225 0.000 0.723 70 R CA 0.505 56.717 56.100 0.188 0.000 1.087 70 R CB -0.806 29.553 30.300 0.098 0.000 0.904 70 R HN 0.466 nan 8.270 nan 0.000 0.383 71 F N 2.010 122.044 119.950 0.141 0.000 2.522 71 F HA 0.647 5.175 4.527 0.000 0.000 0.324 71 F C -1.143 174.767 175.800 0.184 0.000 1.077 71 F CA -1.420 56.648 58.000 0.114 0.000 0.944 71 F CB 1.450 40.492 39.000 0.070 0.000 1.175 71 F HN 0.226 nan 8.300 nan 0.000 0.468 72 K N 3.240 123.801 120.400 0.269 0.000 2.203 72 K HA 0.741 5.061 4.320 0.000 0.000 0.251 72 K C -1.625 175.174 176.600 0.332 0.000 0.944 72 K CA -0.768 55.630 56.287 0.185 0.000 0.829 72 K CB 2.137 34.711 32.500 0.124 0.000 1.125 72 K HN 0.833 nan 8.250 nan 0.000 0.430 73 L N 1.763 123.155 121.223 0.281 0.000 2.470 73 L HA 0.648 4.988 4.340 0.000 0.000 0.268 73 L C -1.540 175.434 176.870 0.174 0.000 0.964 73 L CA -0.651 54.356 54.840 0.278 0.000 0.839 73 L CB 1.619 43.895 42.059 0.362 0.000 1.276 73 L HN 0.668 nan 8.230 nan 0.000 0.403 74 R N 4.883 125.451 120.500 0.114 0.000 2.494 74 R HA 0.830 5.170 4.340 0.000 0.000 0.305 74 R C -1.919 174.414 176.300 0.055 0.000 0.959 74 R CA -0.470 55.692 56.100 0.103 0.000 0.864 74 R CB 1.561 31.953 30.300 0.155 0.000 1.159 74 R HN 0.719 nan 8.270 nan 0.000 0.446 75 I N 2.949 123.565 120.570 0.078 0.000 2.447 75 I HA 0.297 4.467 4.170 0.000 0.000 0.287 75 I C -0.673 175.506 176.117 0.103 0.000 1.023 75 I CA -0.697 60.637 61.300 0.056 0.000 1.083 75 I CB 2.133 40.150 38.000 0.028 0.000 1.245 75 I HN 0.631 nan 8.210 nan 0.000 0.434 76 Q N 5.305 125.204 119.800 0.166 0.000 2.322 76 Q HA 0.584 4.925 4.340 0.000 0.000 0.265 76 Q C -0.795 175.289 176.000 0.140 0.000 0.985 76 Q CA -0.521 55.381 55.803 0.164 0.000 0.849 76 Q CB 1.978 30.850 28.738 0.224 0.000 1.274 76 Q HN 0.798 nan 8.270 nan 0.000 0.449 77 T N -0.620 114.001 114.554 0.112 0.000 2.883 77 T HA 0.567 4.918 4.350 0.000 0.000 0.284 77 T C -0.067 174.722 174.700 0.148 0.000 1.041 77 T CA -0.817 61.376 62.100 0.154 0.000 1.007 77 T CB 1.298 70.271 68.868 0.174 0.000 1.220 77 T HN 0.544 nan 8.240 nan 0.000 0.552 78 T N 0.301 114.964 114.554 0.182 0.000 2.897 78 T HA 0.343 4.693 4.350 0.000 0.000 0.294 78 T C -0.066 174.708 174.700 0.123 0.000 1.004 78 T CA -0.897 61.279 62.100 0.125 0.000 1.106 78 T CB 0.014 68.936 68.868 0.090 0.000 0.949 78 T HN 0.681 nan 8.240 nan 0.000 0.520 79 E N 1.325 121.574 120.200 0.082 0.000 3.072 79 E HA 0.207 4.558 4.350 0.000 0.000 0.241 79 E C 1.346 177.993 176.600 0.079 0.000 0.962 79 E CA 1.060 57.501 56.400 0.068 0.000 0.955 79 E CB -0.678 29.050 29.700 0.045 0.000 0.899 79 E HN 1.075 nan 8.360 nan 0.000 0.547 80 G N 2.998 111.852 108.800 0.090 0.000 2.184 80 G HA2 -0.313 3.647 3.960 0.000 0.000 0.206 80 G HA3 -0.313 3.647 3.960 0.000 0.000 0.206 80 G C -0.404 174.599 174.900 0.171 0.000 0.995 80 G CA -0.251 44.908 45.100 0.098 0.000 0.651 80 G HN 0.598 nan 8.290 nan 0.000 0.511 81 Y N 1.639 121.950 120.300 0.018 0.000 2.328 81 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 81 Y C -0.171 175.742 175.900 0.022 0.000 0.966 81 Y CA -1.075 57.037 58.100 0.020 0.000 1.136 81 Y CB 1.340 39.813 38.460 0.022 0.000 1.170 81 Y HN 0.142 nan 8.280 nan 0.000 0.470 82 D N 9.047 129.368 120.400 -0.131 0.000 2.383 82 D HA 0.093 4.733 4.640 0.000 0.000 0.252 82 D C -1.621 174.459 176.300 -0.366 0.000 1.166 82 D CA -2.017 51.871 54.000 -0.188 0.000 0.879 82 D CB 1.470 42.206 40.800 -0.108 0.000 1.164 82 D HN 0.295 nan 8.370 nan 0.000 0.462 83 P HA -0.281 nan 4.420 nan 0.000 0.219 83 P C 0.940 178.130 177.300 -0.183 0.000 1.161 83 P CA 1.811 64.802 63.100 -0.181 0.000 0.909 83 P CB 0.130 31.784 31.700 -0.077 0.000 0.793 84 K N -0.640 119.678 120.400 -0.137 0.000 2.032 84 K HA -0.164 4.156 4.320 0.000 0.000 0.209 84 K C 1.922 178.455 176.600 -0.112 0.000 1.048 84 K CA 1.518 57.746 56.287 -0.099 0.000 0.927 84 K CB -0.709 31.747 32.500 -0.073 0.000 0.712 84 K HN 0.180 nan 8.250 nan 0.000 0.441 85 D N 0.921 121.223 120.400 -0.163 0.000 2.106 85 D HA -0.170 4.470 4.640 0.000 0.000 0.191 85 D C 1.939 178.147 176.300 -0.152 0.000 0.997 85 D CA 1.522 55.439 54.000 -0.138 0.000 0.834 85 D CB -0.234 40.484 40.800 -0.136 0.000 0.956 85 D HN 0.204 nan 8.370 nan 0.000 0.448 86 A N 0.749 123.346 122.820 -0.373 0.000 1.948 86 A HA -0.201 4.119 4.320 0.000 0.000 0.220 86 A C 2.240 179.807 177.584 -0.029 0.000 1.177 86 A CA 1.246 53.163 52.037 -0.200 0.000 0.636 86 A CB -0.740 18.083 19.000 -0.294 0.000 0.815 86 A HN 0.252 nan 8.150 nan 0.000 0.449 87 L N -0.303 120.896 121.223 -0.040 0.000 2.005 87 L HA -0.135 4.205 4.340 0.000 0.000 0.207 87 L C 2.383 179.271 176.870 0.031 0.000 1.072 87 L CA 2.270 57.122 54.840 0.019 0.000 0.744 87 L CB -0.407 41.672 42.059 0.033 0.000 0.895 87 L HN 0.343 nan 8.230 nan 0.000 0.433 88 K N -0.490 119.918 120.400 0.014 0.000 2.044 88 K HA -0.196 4.124 4.320 0.000 0.000 0.210 88 K C 1.908 178.533 176.600 0.040 0.000 1.049 88 K CA 1.699 58.001 56.287 0.025 0.000 0.927 88 K CB -0.483 32.026 32.500 0.015 0.000 0.713 88 K HN 0.376 nan 8.250 nan 0.000 0.443 89 N N 0.553 119.286 118.700 0.056 0.000 2.244 89 N HA -0.082 4.658 4.740 0.000 0.000 0.183 89 N C 1.685 177.231 175.510 0.060 0.000 1.016 89 N CA 1.117 54.210 53.050 0.072 0.000 0.866 89 N CB -0.088 38.472 38.487 0.121 0.000 0.980 89 N HN 0.220 nan 8.380 nan 0.000 0.430 90 A N 0.503 123.357 122.820 0.057 0.000 1.854 90 A HA -0.098 4.222 4.320 0.000 0.000 0.214 90 A C 2.701 180.305 177.584 0.032 0.000 1.192 90 A CA 0.971 53.034 52.037 0.042 0.000 0.611 90 A CB -1.089 17.935 19.000 0.039 0.000 0.832 90 A HN 0.380 nan 8.150 nan 0.000 0.442 91 C N -0.287 119.038 119.300 0.040 0.000 2.398 91 C HA -0.140 4.320 4.460 0.000 0.000 0.276 91 C C 2.765 177.774 174.990 0.030 0.000 1.222 91 C CA 1.351 60.393 59.018 0.040 0.000 1.746 91 C CB -1.512 26.262 27.740 0.057 0.000 2.039 91 C HN 0.637 nan 8.230 nan 0.000 0.470 92 N N 0.315 119.034 118.700 0.031 0.000 2.061 92 N HA -0.139 4.602 4.740 0.000 0.000 0.193 92 N C 1.998 177.521 175.510 0.021 0.000 1.030 92 N CA 1.690 54.755 53.050 0.026 0.000 0.856 92 N CB -0.615 37.889 38.487 0.029 0.000 1.023 92 N HN 0.478 nan 8.380 nan 0.000 0.424 93 S N 0.724 116.437 115.700 0.022 0.000 2.359 93 S HA -0.016 4.454 4.470 0.000 0.000 0.224 93 S C 2.091 176.696 174.600 0.009 0.000 1.035 93 S CA 0.752 58.962 58.200 0.016 0.000 1.018 93 S CB -0.208 63.002 63.200 0.017 0.000 0.876 93 S HN 0.254 nan 8.310 nan 0.000 0.448 94 I N 1.626 122.199 120.570 0.006 0.000 2.264 94 I HA -0.195 3.976 4.170 0.000 0.000 0.248 94 I C 2.092 178.208 176.117 -0.001 0.000 1.111 94 I CA 0.803 62.101 61.300 -0.003 0.000 1.382 94 I CB -0.497 37.498 38.000 -0.009 0.000 1.060 94 I HN 0.329 nan 8.210 nan 0.000 0.418 95 I N 1.214 121.787 120.570 0.006 0.000 2.118 95 I HA -0.331 3.840 4.170 0.000 0.000 0.241 95 I C 2.314 178.434 176.117 0.005 0.000 1.070 95 I CA 1.864 63.168 61.300 0.006 0.000 1.327 95 I CB -1.426 36.581 38.000 0.012 0.000 1.034 95 I HN 0.392 nan 8.210 nan 0.000 0.405 96 N N 0.948 119.652 118.700 0.008 0.000 2.120 96 N HA -0.182 4.558 4.740 0.000 0.000 0.188 96 N C 1.818 177.332 175.510 0.008 0.000 1.024 96 N CA 1.164 54.219 53.050 0.009 0.000 0.852 96 N CB -0.210 38.284 38.487 0.011 0.000 1.003 96 N HN 0.303 nan 8.380 nan 0.000 0.424 97 K N 1.071 121.473 120.400 0.005 0.000 2.063 97 K HA 0.031 4.351 4.320 0.000 0.000 0.208 97 K C 2.049 178.650 176.600 0.002 0.000 1.048 97 K CA 0.735 57.025 56.287 0.004 0.000 0.928 97 K CB -0.252 32.247 32.500 -0.001 0.000 0.713 97 K HN 0.148 nan 8.250 nan 0.000 0.442 98 L N -1.113 120.107 121.223 -0.005 0.000 2.341 98 L HA 0.048 4.389 4.340 0.000 0.000 0.214 98 L C 2.127 178.992 176.870 -0.008 0.000 1.115 98 L CA 0.878 55.711 54.840 -0.013 0.000 0.820 98 L CB -0.289 41.757 42.059 -0.022 0.000 0.944 98 L HN 0.282 nan 8.230 nan 0.000 0.452 99 G N -0.598 108.202 108.800 0.000 0.000 2.712 99 G HA2 0.058 4.019 3.960 0.000 0.000 0.212 99 G HA3 0.058 4.019 3.960 0.000 0.000 0.212 99 G C 1.559 176.468 174.900 0.016 0.000 1.142 99 G CA 0.739 45.842 45.100 0.006 0.000 0.789 99 G HN 0.402 nan 8.290 nan 0.000 0.535 100 A N 0.670 123.501 122.820 0.018 0.000 1.864 100 A HA 0.304 4.624 4.320 0.000 0.000 0.213 100 A C 2.082 179.691 177.584 0.042 0.000 1.266 100 A CA 0.556 52.610 52.037 0.028 0.000 0.612 100 A CB -0.695 18.319 19.000 0.024 0.000 0.940 100 A HN 0.225 nan 8.150 nan 0.000 0.463 101 L N -0.211 121.034 121.223 0.037 0.000 2.456 101 L HA -0.217 4.123 4.340 0.000 0.000 0.225 101 L C 2.103 179.018 176.870 0.075 0.000 1.142 101 L CA 2.077 56.950 54.840 0.056 0.000 0.796 101 L CB -0.476 41.599 42.059 0.027 0.000 0.920 101 L HN 0.536 nan 8.230 nan 0.000 0.446 102 K N -0.644 119.783 120.400 0.046 0.000 1.991 102 K HA -0.127 4.193 4.320 0.000 0.000 0.207 102 K C 1.966 178.634 176.600 0.114 0.000 1.045 102 K CA 1.993 58.308 56.287 0.046 0.000 0.937 102 K CB -0.014 32.492 32.500 0.009 0.000 0.720 102 K HN 0.430 nan 8.250 nan 0.000 0.438 103 T N -0.152 114.453 114.554 0.085 0.000 2.915 103 T HA -0.044 4.306 4.350 0.000 0.000 0.269 103 T C 1.551 176.312 174.700 0.101 0.000 1.071 103 T CA 1.129 63.282 62.100 0.088 0.000 1.132 103 T CB -0.316 68.585 68.868 0.056 0.000 0.878 103 T HN 0.125 nan 8.240 nan 0.000 0.479 104 N N 0.560 119.323 118.700 0.106 0.000 2.270 104 N HA 0.121 4.861 4.740 0.000 0.000 0.181 104 N C 1.195 176.784 175.510 0.131 0.000 1.016 104 N CA 0.438 53.546 53.050 0.097 0.000 0.870 104 N CB -0.490 38.047 38.487 0.083 0.000 0.979 104 N HN 0.472 nan 8.380 nan 0.000 0.431 105 F N 1.917 121.890 119.950 0.038 0.000 2.187 105 F HA -0.001 4.526 4.527 0.000 0.000 0.295 105 F C 2.080 177.937 175.800 0.095 0.000 1.091 105 F CA 0.926 58.959 58.000 0.057 0.000 1.308 105 F CB 0.131 39.145 39.000 0.024 0.000 1.030 105 F HN -0.085 nan 8.300 nan 0.000 0.487 106 E N 0.018 120.384 120.200 0.276 0.000 2.114 106 E HA -0.219 4.131 4.350 0.000 0.000 0.199 106 E C 2.112 178.803 176.600 0.151 0.000 1.008 106 E CA 2.239 58.767 56.400 0.212 0.000 0.810 106 E CB -0.886 28.904 29.700 0.150 0.000 0.739 106 E HN 0.466 nan 8.360 nan 0.000 0.456 107 T N 0.596 115.199 114.554 0.081 0.000 2.978 107 T HA 0.006 4.356 4.350 0.000 0.000 0.262 107 T C 1.645 176.341 174.700 -0.006 0.000 1.063 107 T CA 0.377 62.503 62.100 0.043 0.000 1.140 107 T CB 0.091 68.976 68.868 0.028 0.000 0.886 107 T HN 0.017 nan 8.240 nan 0.000 0.470 108 E N 0.519 120.687 120.200 -0.054 0.000 2.106 108 E HA -0.092 4.258 4.350 0.000 0.000 0.192 108 E C 1.731 178.247 176.600 -0.140 0.000 0.984 108 E CA 0.586 56.915 56.400 -0.118 0.000 0.806 108 E CB -0.224 29.373 29.700 -0.172 0.000 0.750 108 E HN 0.648 nan 8.360 nan 0.000 0.458 109 W N 2.451 123.540 121.300 -0.351 0.000 2.309 109 W HA -0.272 4.388 4.660 0.000 0.000 0.326 109 W C 1.511 177.954 176.519 -0.126 0.000 1.222 109 W CA 1.769 58.952 57.345 -0.270 0.000 1.237 109 W CB -0.623 28.706 29.460 -0.218 0.000 1.180 109 W HN 0.055 nan 8.180 nan 0.000 0.456 110 N N 0.986 119.659 118.700 -0.045 0.000 2.111 110 N HA -0.261 4.479 4.740 0.000 0.000 0.197 110 N C 1.728 177.113 175.510 -0.209 0.000 1.011 110 N CA 2.489 55.464 53.050 -0.126 0.000 0.880 110 N CB -1.212 37.298 38.487 0.038 0.000 1.031 110 N HN 0.297 nan 8.380 nan 0.000 0.444 111 L N -0.026 121.100 121.223 -0.162 0.000 2.376 111 L HA -0.030 4.310 4.340 0.000 0.000 0.219 111 L C 0.783 177.542 176.870 -0.184 0.000 1.133 111 L CA 0.486 55.242 54.840 -0.141 0.000 0.816 111 L CB -0.113 41.890 42.059 -0.093 0.000 0.933 111 L HN 0.185 nan 8.230 nan 0.000 0.449 112 Q N 0.615 120.249 119.800 -0.276 0.000 2.306 112 Q HA 0.240 4.580 4.340 0.000 0.000 0.241 112 Q C 0.012 175.824 176.000 -0.313 0.000 0.948 112 Q CA 0.160 55.792 55.803 -0.285 0.000 0.886 112 Q CB 1.616 30.157 28.738 -0.329 0.000 1.227 112 Q HN 0.164 nan 8.270 nan 0.000 0.457 113 T N -1.401 113.019 114.554 -0.225 0.000 2.942 113 T HA 0.711 5.061 4.350 0.000 0.000 0.289 113 T C 0.312 174.914 174.700 -0.163 0.000 1.044 113 T CA -0.879 61.107 62.100 -0.188 0.000 1.023 113 T CB 1.585 70.377 68.868 -0.126 0.000 1.123 113 T HN 0.682 nan 8.240 nan 0.000 0.512 114 L N 0.000 121.146 121.223 -0.129 0.000 2.949 114 L HA 0.000 4.340 4.340 0.000 0.000 0.249 114 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 114 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502