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 3gtg_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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 1.347 120.041 118.700 -0.011 0.000 2.499 2 N HA 0.256 4.998 4.740 0.004 0.000 0.182 2 N C 0.711 176.201 175.510 -0.033 0.000 1.034 2 N CA 0.877 53.922 53.050 -0.008 0.000 0.882 2 N CB 0.101 38.595 38.487 0.012 0.000 1.125 2 N HN 0.386 nan 8.380 nan 0.000 0.436 3 A N 3.294 126.080 122.820 -0.058 0.000 2.608 3 A HA 0.054 4.376 4.320 0.004 0.000 0.246 3 A C -1.977 175.545 177.584 -0.103 0.000 0.998 3 A CA -0.129 51.846 52.037 -0.103 0.000 0.796 3 A CB -0.602 18.337 19.000 -0.101 0.000 0.895 3 A HN 0.148 nan 8.150 nan 0.000 0.508 4 P HA 0.429 nan 4.420 nan 0.000 0.296 4 P C -0.957 176.215 177.300 -0.213 0.000 1.301 4 P CA -0.794 62.222 63.100 -0.141 0.000 0.862 4 P CB 0.890 32.531 31.700 -0.098 0.000 1.046 5 D N 1.921 122.132 120.400 -0.316 0.000 2.752 5 D HA -0.096 4.547 4.640 0.004 0.000 0.225 5 D C 1.612 177.674 176.300 -0.397 0.000 1.104 5 D CA 0.458 54.192 54.000 -0.443 0.000 0.832 5 D CB 0.508 40.774 40.800 -0.891 0.000 1.161 5 D HN 0.134 nan 8.370 nan 0.000 0.505 6 R N 2.643 123.046 120.500 -0.163 0.000 2.211 6 R HA -0.187 4.155 4.340 0.004 0.000 0.240 6 R C 1.788 178.162 176.300 0.123 0.000 1.144 6 R CA 0.831 56.926 56.100 -0.008 0.000 0.992 6 R CB -0.595 29.748 30.300 0.071 0.000 0.869 6 R HN 0.667 nan 8.270 nan 0.000 0.462 7 F N 0.875 120.873 119.950 0.079 0.000 2.802 7 F HA 0.141 4.668 4.527 0.000 0.000 0.300 7 F C 0.579 176.146 175.800 -0.388 0.000 1.168 7 F CA -0.157 57.779 58.000 -0.106 0.000 1.433 7 F CB -0.525 38.383 39.000 -0.153 0.000 1.115 7 F HN -0.143 nan 8.300 nan 0.000 0.582 8 E N 1.223 121.264 120.200 -0.265 0.000 2.424 8 E HA 0.069 4.422 4.350 0.004 0.000 0.237 8 E C 1.178 177.785 176.600 0.012 0.000 1.381 8 E CA -0.155 56.165 56.400 -0.133 0.000 1.587 8 E CB -0.087 29.506 29.700 -0.178 0.000 1.398 8 E HN 0.434 nan 8.360 nan 0.000 0.439 9 L N -0.726 120.554 121.223 0.096 0.000 2.685 9 L HA 0.143 4.486 4.340 0.004 0.000 0.235 9 L C 0.903 178.008 176.870 0.391 0.000 1.070 9 L CA 0.827 55.858 54.840 0.319 0.000 0.888 9 L CB 0.230 42.545 42.059 0.425 0.000 1.203 9 L HN 0.326 nan 8.230 nan 0.000 0.499 10 F N -3.094 116.922 119.950 0.110 0.000 3.083 10 F HA 0.404 4.935 4.527 0.006 0.000 0.355 10 F C -0.345 175.511 175.800 0.094 0.000 1.194 10 F CA -0.654 57.401 58.000 0.091 0.000 1.027 10 F CB -0.201 38.841 39.000 0.071 0.000 1.386 10 F HN -0.278 nan 8.300 nan 0.000 0.513 11 L N 1.908 122.914 121.223 -0.361 0.000 2.304 11 L HA 0.780 5.123 4.340 0.004 0.000 0.268 11 L C -0.809 176.025 176.870 -0.059 0.000 1.010 11 L CA -1.088 53.630 54.840 -0.203 0.000 0.813 11 L CB 2.050 43.934 42.059 -0.293 0.000 1.315 11 L HN 0.059 nan 8.230 nan 0.000 0.445 12 L N -0.085 121.120 121.223 -0.030 0.000 2.386 12 L HA 0.785 5.127 4.340 0.004 0.000 0.271 12 L C 0.491 177.362 176.870 0.000 0.000 0.993 12 L CA -0.400 54.438 54.840 -0.003 0.000 0.819 12 L CB 1.320 43.378 42.059 -0.001 0.000 1.294 12 L HN 0.568 nan 8.230 nan 0.000 0.414 13 G N 0.498 109.302 108.800 0.007 0.000 2.486 13 G HA2 0.223 4.185 3.960 0.004 0.000 0.272 13 G HA3 0.223 4.185 3.960 0.004 0.000 0.272 13 G C -0.360 174.538 174.900 -0.003 0.000 1.426 13 G CA -0.621 44.485 45.100 0.010 0.000 1.058 13 G HN 0.677 nan 8.290 nan 0.000 0.531 14 E N 0.196 120.394 120.200 -0.003 0.000 2.328 14 E HA 0.354 4.706 4.350 0.004 0.000 0.265 14 E C 0.810 177.402 176.600 -0.015 0.000 1.057 14 E CA 0.680 57.075 56.400 -0.008 0.000 0.916 14 E CB 0.310 30.007 29.700 -0.006 0.000 0.993 14 E HN 0.873 nan 8.360 nan 0.000 0.446 15 G N 4.262 113.052 108.800 -0.017 0.000 2.354 15 G HA2 -0.309 3.653 3.960 0.004 0.000 0.278 15 G HA3 -0.309 3.653 3.960 0.004 0.000 0.278 15 G C -0.114 174.771 174.900 -0.025 0.000 0.953 15 G CA 0.188 45.275 45.100 -0.021 0.000 1.346 15 G HN 0.671 nan 8.290 nan 0.000 0.467 16 E N 0.614 120.799 120.200 -0.025 0.000 3.935 16 E HA 0.227 4.579 4.350 0.004 0.000 0.226 16 E C 0.286 176.868 176.600 -0.029 0.000 1.220 16 E CA -0.466 55.918 56.400 -0.027 0.000 1.226 16 E CB 0.549 30.236 29.700 -0.022 0.000 1.237 16 E HN 0.381 nan 8.360 nan 0.000 0.417 17 S N 1.794 117.471 115.700 -0.038 0.000 2.642 17 S HA -0.090 4.383 4.470 0.004 0.000 0.308 17 S C 1.267 175.833 174.600 -0.057 0.000 1.255 17 S CA 0.242 58.414 58.200 -0.048 0.000 1.057 17 S CB 0.624 63.789 63.200 -0.058 0.000 0.785 17 S HN 0.358 nan 8.310 nan 0.000 0.500 18 K N 2.209 122.576 120.400 -0.054 0.000 2.555 18 K HA 0.115 4.437 4.320 0.004 0.000 0.193 18 K C -0.188 176.325 176.600 -0.146 0.000 1.032 18 K CA 0.640 56.894 56.287 -0.055 0.000 1.004 18 K CB -0.115 32.373 32.500 -0.020 0.000 0.804 18 K HN 0.550 nan 8.250 nan 0.000 0.496 19 L N 1.002 122.122 121.223 -0.172 0.000 2.464 19 L HA 0.342 4.684 4.340 0.004 0.000 0.266 19 L C -0.815 175.946 176.870 -0.182 0.000 0.965 19 L CA -0.685 53.995 54.840 -0.267 0.000 0.833 19 L CB 2.431 44.288 42.059 -0.337 0.000 1.296 19 L HN -0.201 nan 8.230 nan 0.000 0.405 20 K N 3.550 123.843 120.400 -0.179 0.000 2.270 20 K HA 0.646 4.969 4.320 0.004 0.000 0.255 20 K C -1.658 174.862 176.600 -0.133 0.000 0.936 20 K CA -0.590 55.622 56.287 -0.125 0.000 0.809 20 K CB 2.577 35.025 32.500 -0.085 0.000 1.131 20 K HN 0.560 nan 8.250 nan 0.000 0.427 21 I N 3.232 123.740 120.570 -0.104 0.000 2.466 21 I HA 0.335 4.507 4.170 0.004 0.000 0.289 21 I C -1.494 174.590 176.117 -0.056 0.000 1.026 21 I CA -0.373 60.874 61.300 -0.088 0.000 1.078 21 I CB 1.458 39.400 38.000 -0.098 0.000 1.249 21 I HN 0.628 nan 8.210 nan 0.000 0.429 22 D N 8.230 128.606 120.400 -0.040 0.000 2.732 22 D HA 0.436 5.079 4.640 0.004 0.000 0.229 22 D C -2.729 173.562 176.300 -0.016 0.000 1.152 22 D CA -1.047 52.937 54.000 -0.026 0.000 0.854 22 D CB 2.595 43.383 40.800 -0.022 0.000 1.590 22 D HN 0.177 nan 8.370 nan 0.000 0.468 23 P HA 0.205 nan 4.420 nan 0.000 0.286 23 P C -0.594 176.704 177.300 -0.004 0.000 1.269 23 P CA -0.397 62.698 63.100 -0.008 0.000 0.787 23 P CB 0.727 32.421 31.700 -0.010 0.000 0.920 24 D N 1.443 121.844 120.400 0.001 0.000 2.383 24 D HA 0.061 4.703 4.640 0.004 0.000 0.252 24 D C 1.268 177.565 176.300 -0.005 0.000 1.166 24 D CA 0.270 54.271 54.000 0.002 0.000 0.879 24 D CB 0.658 41.462 40.800 0.007 0.000 1.164 24 D HN 0.303 nan 8.370 nan 0.000 0.462 25 T N 0.875 115.424 114.554 -0.007 0.000 3.055 25 T HA -0.049 4.304 4.350 0.004 0.000 0.265 25 T C 1.434 176.125 174.700 -0.015 0.000 1.111 25 T CA 0.461 62.555 62.100 -0.010 0.000 1.118 25 T CB 0.097 68.959 68.868 -0.009 0.000 0.909 25 T HN 0.215 nan 8.240 nan 0.000 0.501 26 K N 1.938 122.326 120.400 -0.020 0.000 2.044 26 K HA 0.392 4.715 4.320 0.004 0.000 0.204 26 K C 1.232 177.812 176.600 -0.035 0.000 1.049 26 K CA 0.861 57.130 56.287 -0.030 0.000 0.945 26 K CB -0.291 32.184 32.500 -0.041 0.000 0.724 26 K HN 0.517 nan 8.250 nan 0.000 0.440 27 A N 2.276 125.075 122.820 -0.036 0.000 2.354 27 A HA 0.582 4.904 4.320 0.004 0.000 0.321 27 A C -2.639 174.935 177.584 -0.016 0.000 1.125 27 A CA -1.586 50.431 52.037 -0.033 0.000 0.799 27 A CB 1.006 19.974 19.000 -0.053 0.000 1.293 27 A HN -0.082 nan 8.150 nan 0.000 0.452 28 P HA 0.339 nan 4.420 nan 0.000 0.285 28 P C -0.326 176.979 177.300 0.008 0.000 1.259 28 P CA 0.013 63.112 63.100 -0.000 0.000 0.794 28 P CB 0.556 32.256 31.700 0.001 0.000 0.940 29 N N 0.658 119.364 118.700 0.011 0.000 2.814 29 N HA -0.137 4.606 4.740 0.004 0.000 0.247 29 N C -1.444 174.079 175.510 0.023 0.000 1.089 29 N CA 1.006 54.067 53.050 0.018 0.000 0.682 29 N CB -1.502 37.003 38.487 0.031 0.000 0.970 29 N HN 0.605 nan 8.380 nan 0.000 0.554 30 A N -0.871 121.959 122.820 0.017 0.000 2.515 30 A HA 0.837 5.160 4.320 0.004 0.000 0.298 30 A C -0.872 176.725 177.584 0.022 0.000 1.059 30 A CA -0.266 51.789 52.037 0.030 0.000 0.698 30 A CB 2.358 21.376 19.000 0.030 0.000 1.289 30 A HN 0.370 nan 8.150 nan 0.000 0.404 31 V N 0.781 120.717 119.914 0.036 0.000 2.888 31 V HA 0.655 4.777 4.120 0.004 0.000 0.309 31 V C -1.147 174.973 176.094 0.043 0.000 1.114 31 V CA -0.536 61.777 62.300 0.023 0.000 0.940 31 V CB 2.060 33.884 31.823 0.002 0.000 1.021 31 V HN 1.160 nan 8.190 nan 0.000 0.426 32 V N 6.645 126.577 119.914 0.030 0.000 2.443 32 V HA 0.633 4.756 4.120 0.004 0.000 0.293 32 V C -0.707 175.395 176.094 0.013 0.000 1.021 32 V CA -0.304 62.021 62.300 0.043 0.000 0.848 32 V CB 1.489 33.341 31.823 0.049 0.000 0.998 32 V HN 0.711 nan 8.190 nan 0.000 0.424 33 I N 5.078 125.662 120.570 0.024 0.000 2.392 33 I HA 0.529 4.702 4.170 0.004 0.000 0.295 33 I C 0.231 176.334 176.117 -0.022 0.000 0.985 33 I CA -0.322 60.943 61.300 -0.058 0.000 1.221 33 I CB 1.929 39.830 38.000 -0.164 0.000 1.366 33 I HN 0.459 nan 8.210 nan 0.000 0.467 34 T N 5.392 119.881 114.554 -0.108 0.000 2.853 34 T HA 0.466 4.819 4.350 0.004 0.000 0.317 34 T C -0.307 174.329 174.700 -0.108 0.000 1.059 34 T CA -0.375 61.698 62.100 -0.045 0.000 0.954 34 T CB -0.365 68.481 68.868 -0.036 0.000 0.994 34 T HN 0.103 nan 8.240 nan 0.000 0.479 35 F N 2.484 122.235 119.950 -0.331 0.000 2.443 35 F HA 0.313 4.842 4.527 0.004 0.000 0.353 35 F C 1.198 176.953 175.800 -0.075 0.000 1.101 35 F CA -0.777 57.075 58.000 -0.247 0.000 1.226 35 F CB 0.507 39.222 39.000 -0.476 0.000 1.140 35 F HN 0.375 nan 8.300 nan 0.000 0.557 36 E N 2.200 122.484 120.200 0.140 0.000 2.250 36 E HA 0.189 4.541 4.350 0.004 0.000 0.265 36 E C 0.085 176.800 176.600 0.191 0.000 1.033 36 E CA -0.765 55.715 56.400 0.133 0.000 0.888 36 E CB 0.819 30.553 29.700 0.057 0.000 1.151 36 E HN 0.357 nan 8.360 nan 0.000 0.412 37 K N 0.738 121.239 120.400 0.169 0.000 3.139 37 K HA -0.216 4.107 4.320 0.004 0.000 0.261 37 K C -0.052 176.674 176.600 0.210 0.000 0.895 37 K CA 1.109 57.505 56.287 0.180 0.000 0.664 37 K CB -1.204 31.383 32.500 0.145 0.000 1.388 37 K HN 0.434 nan 8.250 nan 0.000 0.472 38 E N 0.223 120.570 120.200 0.245 0.000 2.456 38 E HA 0.474 4.827 4.350 0.004 0.000 0.276 38 E C -0.059 176.581 176.600 0.067 0.000 0.981 38 E CA -0.471 56.053 56.400 0.206 0.000 0.814 38 E CB 2.047 31.996 29.700 0.416 0.000 1.382 38 E HN 0.257 nan 8.360 nan 0.000 0.459 39 D N -1.782 118.430 120.400 -0.314 0.000 3.145 39 D HA 0.082 4.725 4.640 0.004 0.000 0.345 39 D C 0.758 176.541 176.300 -0.862 0.000 1.391 39 D CA -0.333 53.352 54.000 -0.524 0.000 0.930 39 D CB -0.138 40.558 40.800 -0.174 0.000 1.451 39 D HN 0.405 nan 8.370 nan 0.000 0.555 40 H N -0.314 118.470 119.070 -0.476 0.000 2.489 40 H HA -0.043 4.516 4.556 0.004 0.000 0.295 40 H C 1.351 176.420 175.328 -0.432 0.000 1.082 40 H CA 1.998 57.761 56.048 -0.475 0.000 1.295 40 H CB -0.274 29.380 29.762 -0.179 0.000 1.380 40 H HN 0.441 nan 8.280 nan 0.000 0.548 41 T N 1.100 115.518 114.554 -0.228 0.000 2.788 41 T HA -0.108 4.245 4.350 0.004 0.000 0.268 41 T C 2.092 176.633 174.700 -0.264 0.000 1.044 41 T CA 0.833 62.819 62.100 -0.190 0.000 1.139 41 T CB -0.110 68.680 68.868 -0.130 0.000 0.867 41 T HN 0.071 nan 8.240 nan 0.000 0.454 42 L N 0.987 121.957 121.223 -0.423 0.000 2.208 42 L HA 0.450 4.793 4.340 0.004 0.000 0.196 42 L C 2.700 179.199 176.870 -0.619 0.000 1.130 42 L CA 1.827 56.419 54.840 -0.413 0.000 0.791 42 L CB -1.561 40.323 42.059 -0.292 0.000 0.969 42 L HN 0.258 nan 8.230 nan 0.000 0.468 43 G N -0.092 107.890 108.800 -1.363 0.000 2.649 43 G HA2 -0.477 3.485 3.960 0.004 0.000 0.220 43 G HA3 -0.477 3.485 3.960 0.004 0.000 0.220 43 G C 1.495 175.818 174.900 -0.963 0.000 1.189 43 G CA 1.407 45.704 45.100 -1.339 0.000 0.777 43 G HN 0.518 nan 8.290 nan 0.000 0.602 44 N N 0.027 118.046 118.700 -1.135 0.000 2.137 44 N HA -0.114 4.628 4.740 0.004 0.000 0.190 44 N C 2.030 177.459 175.510 -0.137 0.000 1.017 44 N CA 1.400 54.225 53.050 -0.375 0.000 0.859 44 N CB -0.335 38.098 38.487 -0.090 0.000 1.002 44 N HN 0.257 nan 8.380 nan 0.000 0.428 45 L N 0.361 121.471 121.223 -0.187 0.000 2.131 45 L HA 0.192 4.534 4.340 0.004 0.000 0.206 45 L C 1.956 178.793 176.870 -0.054 0.000 1.087 45 L CA 1.123 55.908 54.840 -0.092 0.000 0.767 45 L CB -0.720 41.285 42.059 -0.091 0.000 0.917 45 L HN 0.254 nan 8.230 nan 0.000 0.441 46 I N -0.726 119.802 120.570 -0.070 0.000 2.163 46 I HA -0.327 3.845 4.170 0.004 0.000 0.243 46 I C 2.735 178.863 176.117 0.018 0.000 1.085 46 I CA 1.274 62.570 61.300 -0.006 0.000 1.347 46 I CB -0.325 37.687 38.000 0.020 0.000 1.044 46 I HN 0.288 nan 8.210 nan 0.000 0.408 47 R N 0.955 121.472 120.500 0.028 0.000 2.082 47 R HA -0.226 4.116 4.340 0.004 0.000 0.234 47 R C 2.424 178.745 176.300 0.036 0.000 1.136 47 R CA 1.926 58.064 56.100 0.064 0.000 0.935 47 R CB -0.406 29.996 30.300 0.170 0.000 0.842 47 R HN 0.368 nan 8.270 nan 0.000 0.430 48 A N 1.273 124.115 122.820 0.037 0.000 1.892 48 A HA -0.188 4.135 4.320 0.004 0.000 0.218 48 A C 1.828 179.422 177.584 0.017 0.000 1.188 48 A CA 1.737 53.788 52.037 0.023 0.000 0.631 48 A CB -0.502 18.510 19.000 0.020 0.000 0.822 48 A HN 0.446 nan 8.150 nan 0.000 0.447 49 E N -0.926 119.284 120.200 0.016 0.000 2.516 49 E HA 0.000 4.353 4.350 0.004 0.000 0.199 49 E C 1.502 178.120 176.600 0.030 0.000 1.069 49 E CA 0.288 56.700 56.400 0.020 0.000 0.876 49 E CB -0.003 29.708 29.700 0.018 0.000 0.843 49 E HN 0.645 nan 8.360 nan 0.000 0.530 50 L N 0.076 121.317 121.223 0.030 0.000 2.513 50 L HA 0.056 4.399 4.340 0.004 0.000 0.222 50 L C 1.967 178.855 176.870 0.030 0.000 1.096 50 L CA 0.090 54.952 54.840 0.037 0.000 0.857 50 L CB 0.273 42.353 42.059 0.035 0.000 1.026 50 L HN 0.058 nan 8.230 nan 0.000 0.469 51 L N -0.219 121.014 121.223 0.018 0.000 2.240 51 L HA -0.061 4.281 4.340 0.004 0.000 0.211 51 L C 1.910 178.794 176.870 0.023 0.000 1.106 51 L CA 0.965 55.812 54.840 0.011 0.000 0.793 51 L CB -0.321 41.738 42.059 0.001 0.000 0.927 51 L HN 0.281 nan 8.230 nan 0.000 0.446 52 N N -0.350 118.365 118.700 0.026 0.000 2.289 52 N HA -0.149 4.594 4.740 0.004 0.000 0.184 52 N C 0.337 175.867 175.510 0.032 0.000 1.016 52 N CA 0.666 53.732 53.050 0.026 0.000 0.872 52 N CB -0.494 38.008 38.487 0.025 0.000 0.973 52 N HN 0.275 nan 8.380 nan 0.000 0.433 53 D N 0.592 121.020 120.400 0.047 0.000 2.344 53 D HA 0.099 4.742 4.640 0.004 0.000 0.253 53 D C 0.675 177.006 176.300 0.052 0.000 1.255 53 D CA -0.066 53.969 54.000 0.058 0.000 0.894 53 D CB 0.379 41.241 40.800 0.103 0.000 1.067 53 D HN 0.007 nan 8.370 nan 0.000 0.492 54 R N 2.534 123.052 120.500 0.029 0.000 2.316 54 R HA -0.078 4.265 4.340 0.004 0.000 0.232 54 R C 0.729 177.045 176.300 0.027 0.000 1.137 54 R CA 0.852 56.965 56.100 0.022 0.000 1.012 54 R CB 0.180 30.484 30.300 0.006 0.000 0.859 54 R HN 0.303 nan 8.270 nan 0.000 0.474 55 K N 0.653 121.073 120.400 0.033 0.000 2.675 55 K HA 0.182 4.505 4.320 0.004 0.000 0.213 55 K C -0.659 176.040 176.600 0.166 0.000 1.074 55 K CA 0.090 56.399 56.287 0.036 0.000 1.172 55 K CB 1.014 33.431 32.500 -0.138 0.000 0.927 55 K HN -0.077 nan 8.250 nan 0.000 0.471 56 V N 1.460 121.456 119.914 0.137 0.000 2.531 56 V HA 0.237 4.360 4.120 0.004 0.000 0.301 56 V C 1.299 177.463 176.094 0.117 0.000 1.034 56 V CA -0.661 61.726 62.300 0.146 0.000 0.865 56 V CB 1.954 33.853 31.823 0.126 0.000 0.995 56 V HN 0.106 nan 8.190 nan 0.000 0.424 57 L N 2.922 124.229 121.223 0.140 0.000 2.071 57 L HA 0.274 4.617 4.340 0.004 0.000 0.201 57 L C 0.389 177.398 176.870 0.231 0.000 1.076 57 L CA 1.725 56.660 54.840 0.158 0.000 0.755 57 L CB 0.045 42.195 42.059 0.151 0.000 0.915 57 L HN 0.521 nan 8.230 nan 0.000 0.445 58 F N -0.482 119.495 119.950 0.045 0.000 2.588 58 F HA 0.709 5.238 4.527 0.004 0.000 0.314 58 F C -0.983 174.845 175.800 0.047 0.000 1.069 58 F CA -0.931 57.093 58.000 0.040 0.000 0.931 58 F CB 1.892 40.911 39.000 0.032 0.000 1.260 58 F HN -0.152 nan 8.300 nan 0.000 0.465 59 A N 3.132 125.441 122.820 -0.851 0.000 2.547 59 A HA 0.813 5.135 4.320 0.004 0.000 0.300 59 A C -1.967 175.265 177.584 -0.586 0.000 1.061 59 A CA 0.061 51.818 52.037 -0.467 0.000 0.808 59 A CB 0.515 19.412 19.000 -0.171 0.000 1.304 59 A HN 1.901 nan 8.150 nan 0.000 0.393 60 A N 1.274 123.916 122.820 -0.296 0.000 2.594 60 A HA 0.794 5.117 4.320 0.004 0.000 0.296 60 A C -1.155 176.471 177.584 0.069 0.000 1.056 60 A CA -0.265 51.682 52.037 -0.150 0.000 0.693 60 A CB 0.613 19.488 19.000 -0.209 0.000 1.278 60 A HN 2.170 nan 8.150 nan 0.000 0.408 61 Y N 0.401 120.712 120.300 0.019 0.000 2.587 61 Y HA 0.881 5.434 4.550 0.004 0.000 0.337 61 Y C -0.299 175.656 175.900 0.091 0.000 1.065 61 Y CA -0.911 57.240 58.100 0.085 0.000 1.126 61 Y CB 1.655 40.222 38.460 0.180 0.000 1.279 61 Y HN 0.798 nan 8.280 nan 0.000 0.489 62 K N 0.738 121.298 120.400 0.267 0.000 2.523 62 K HA 0.593 4.916 4.320 0.004 0.000 0.257 62 K C -1.821 174.942 176.600 0.272 0.000 0.932 62 K CA -1.039 55.345 56.287 0.161 0.000 0.812 62 K CB 2.412 34.971 32.500 0.098 0.000 1.326 62 K HN 0.792 nan 8.250 nan 0.000 0.433 63 V N 0.129 120.177 119.914 0.224 0.000 2.247 63 V HA 0.201 4.324 4.120 0.004 0.000 0.262 63 V C 1.195 177.404 176.094 0.192 0.000 1.096 63 V CA -0.452 61.962 62.300 0.189 0.000 0.895 63 V CB 0.256 32.146 31.823 0.112 0.000 1.141 63 V HN 0.975 nan 8.190 nan 0.000 0.478 64 E N 1.637 121.956 120.200 0.198 0.000 2.132 64 E HA -0.294 4.059 4.350 0.004 0.000 0.218 64 E C 0.414 177.169 176.600 0.258 0.000 1.058 64 E CA 2.576 59.097 56.400 0.201 0.000 0.882 64 E CB -0.024 29.798 29.700 0.204 0.000 0.774 64 E HN 0.956 nan 8.360 nan 0.000 0.467 65 H N -1.911 117.258 119.070 0.165 0.000 3.224 65 H HA 0.181 4.739 4.556 0.004 0.000 0.331 65 H C -2.453 172.971 175.328 0.161 0.000 1.002 65 H CA -1.783 54.338 56.048 0.122 0.000 1.473 65 H CB 1.677 31.482 29.762 0.072 0.000 1.830 65 H HN -0.174 nan 8.280 nan 0.000 0.485 66 P HA -0.089 nan 4.420 nan 0.000 0.231 66 P C 0.956 178.201 177.300 -0.092 0.000 1.154 66 P CA 1.010 64.053 63.100 -0.095 0.000 0.762 66 P CB -0.163 31.510 31.700 -0.044 0.000 0.790 67 F N -1.588 117.973 119.950 -0.648 0.000 2.146 67 F HA -0.041 4.489 4.527 0.005 0.000 0.298 67 F C 1.129 176.680 175.800 -0.414 0.000 1.096 67 F CA 0.513 58.182 58.000 -0.551 0.000 1.275 67 F CB -0.058 38.525 39.000 -0.694 0.000 1.008 67 F HN -0.191 nan 8.300 nan 0.000 0.480 68 F N -0.344 119.734 119.950 0.212 0.000 2.450 68 F HA 0.556 5.085 4.527 0.003 0.000 0.332 68 F C 0.282 176.149 175.800 0.112 0.000 1.093 68 F CA -1.396 56.688 58.000 0.140 0.000 1.003 68 F CB 0.914 40.013 39.000 0.165 0.000 1.151 68 F HN -0.309 nan 8.300 nan 0.000 0.474 69 A N 3.714 126.699 122.820 0.275 0.000 2.331 69 A HA 0.883 5.205 4.320 0.004 0.000 0.283 69 A C -0.413 177.310 177.584 0.231 0.000 1.142 69 A CA -0.598 51.564 52.037 0.208 0.000 0.812 69 A CB 0.475 19.572 19.000 0.161 0.000 1.074 69 A HN 0.986 nan 8.150 nan 0.000 0.497 70 R N 1.131 121.780 120.500 0.248 0.000 4.599 70 R HA 0.148 4.490 4.340 0.004 0.000 0.299 70 R C -1.395 175.075 176.300 0.284 0.000 0.769 70 R CA -0.322 55.936 56.100 0.262 0.000 1.232 70 R CB -1.525 28.883 30.300 0.179 0.000 1.420 70 R HN 1.063 nan 8.270 nan 0.000 0.555 71 F N 0.687 120.661 119.950 0.040 0.000 2.458 71 F HA 0.757 5.287 4.527 0.004 0.000 0.330 71 F C -0.439 175.407 175.800 0.077 0.000 1.082 71 F CA -1.212 56.791 58.000 0.005 0.000 0.995 71 F CB 1.839 40.741 39.000 -0.162 0.000 1.170 71 F HN 0.264 nan 8.300 nan 0.000 0.478 72 K N 3.051 123.468 120.400 0.029 0.000 2.206 72 K HA 0.554 4.877 4.320 0.004 0.000 0.264 72 K C -1.627 174.989 176.600 0.026 0.000 0.967 72 K CA -0.930 55.353 56.287 -0.005 0.000 0.844 72 K CB 2.034 34.578 32.500 0.073 0.000 1.099 72 K HN 0.630 nan 8.250 nan 0.000 0.441 73 L N 3.219 124.462 121.223 0.033 0.000 2.313 73 L HA 0.400 4.743 4.340 0.004 0.000 0.283 73 L C -0.727 176.219 176.870 0.125 0.000 1.013 73 L CA -0.204 54.696 54.840 0.100 0.000 0.816 73 L CB 1.263 43.394 42.059 0.120 0.000 1.236 73 L HN 0.488 nan 8.230 nan 0.000 0.419 74 R N 5.641 126.226 120.500 0.141 0.000 2.393 74 R HA 0.715 5.057 4.340 0.004 0.000 0.315 74 R C -1.567 174.856 176.300 0.205 0.000 0.952 74 R CA -0.539 55.670 56.100 0.181 0.000 0.842 74 R CB 0.901 31.356 30.300 0.259 0.000 1.163 74 R HN 0.670 nan 8.270 nan 0.000 0.450 75 I N 2.583 123.256 120.570 0.171 0.000 2.499 75 I HA 0.347 4.520 4.170 0.004 0.000 0.288 75 I C -0.730 175.477 176.117 0.150 0.000 1.048 75 I CA -0.820 60.571 61.300 0.152 0.000 1.062 75 I CB 2.232 40.277 38.000 0.075 0.000 1.238 75 I HN 0.457 nan 8.210 nan 0.000 0.426 76 Q N 4.233 124.153 119.800 0.201 0.000 2.353 76 Q HA 0.774 5.117 4.340 0.004 0.000 0.268 76 Q C -1.268 174.815 176.000 0.140 0.000 1.045 76 Q CA -0.504 55.389 55.803 0.151 0.000 0.811 76 Q CB 2.515 31.350 28.738 0.160 0.000 1.305 76 Q HN 0.841 nan 8.270 nan 0.000 0.447 77 T N -0.674 113.945 114.554 0.108 0.000 2.864 77 T HA 0.416 4.768 4.350 0.004 0.000 0.299 77 T C -0.308 174.483 174.700 0.152 0.000 1.166 77 T CA -0.852 61.333 62.100 0.143 0.000 1.007 77 T CB 1.358 70.296 68.868 0.117 0.000 1.219 77 T HN 0.504 nan 8.240 nan 0.000 0.506 78 T N 2.031 116.700 114.554 0.191 0.000 2.934 78 T HA 0.036 4.389 4.350 0.004 0.000 0.321 78 T C 0.421 175.206 174.700 0.142 0.000 1.080 78 T CA 0.139 62.323 62.100 0.140 0.000 1.132 78 T CB 0.115 69.047 68.868 0.108 0.000 1.039 78 T HN 0.741 nan 8.240 nan 0.000 0.543 79 E N 0.980 121.234 120.200 0.091 0.000 2.376 79 E HA 0.305 4.658 4.350 0.004 0.000 0.266 79 E C 0.972 177.625 176.600 0.089 0.000 1.009 79 E CA 0.407 56.854 56.400 0.077 0.000 0.902 79 E CB -0.155 29.575 29.700 0.050 0.000 0.972 79 E HN 0.964 nan 8.360 nan 0.000 0.439 80 G N 3.983 112.841 108.800 0.096 0.000 2.164 80 G HA2 -0.277 3.686 3.960 0.004 0.000 0.212 80 G HA3 -0.277 3.686 3.960 0.004 0.000 0.212 80 G C -0.996 174.012 174.900 0.179 0.000 1.031 80 G CA 0.164 45.324 45.100 0.101 0.000 0.730 80 G HN 0.544 nan 8.290 nan 0.000 0.501 81 Y N 0.500 120.810 120.300 0.016 0.000 2.301 81 Y HA 0.488 5.041 4.550 0.005 0.000 0.334 81 Y C -0.406 175.506 175.900 0.020 0.000 1.158 81 Y CA -1.576 56.535 58.100 0.018 0.000 1.266 81 Y CB 0.841 39.313 38.460 0.020 0.000 1.153 81 Y HN 0.203 nan 8.280 nan 0.000 0.453 82 D N 6.956 127.276 120.400 -0.133 0.000 2.506 82 D HA 0.114 4.756 4.640 0.004 0.000 0.234 82 D C -1.648 174.434 176.300 -0.365 0.000 1.143 82 D CA -0.789 53.102 54.000 -0.183 0.000 0.871 82 D CB 1.509 42.247 40.800 -0.104 0.000 1.190 82 D HN 0.335 nan 8.370 nan 0.000 0.459 83 P HA -0.198 nan 4.420 nan 0.000 0.214 83 P C 0.822 178.011 177.300 -0.186 0.000 1.163 83 P CA 1.815 64.796 63.100 -0.197 0.000 0.889 83 P CB 0.122 31.772 31.700 -0.083 0.000 0.790 84 K N -0.706 119.615 120.400 -0.132 0.000 2.089 84 K HA -0.223 4.100 4.320 0.004 0.000 0.210 84 K C 1.864 178.404 176.600 -0.100 0.000 1.048 84 K CA 1.969 58.201 56.287 -0.093 0.000 0.926 84 K CB -0.717 31.739 32.500 -0.073 0.000 0.714 84 K HN 0.133 nan 8.250 nan 0.000 0.448 85 D N 0.160 120.466 120.400 -0.157 0.000 2.117 85 D HA -0.088 4.555 4.640 0.004 0.000 0.197 85 D C 1.812 178.048 176.300 -0.106 0.000 0.987 85 D CA 1.272 55.202 54.000 -0.118 0.000 0.829 85 D CB -0.068 40.672 40.800 -0.100 0.000 0.961 85 D HN 0.259 nan 8.370 nan 0.000 0.460 86 A N -0.061 122.580 122.820 -0.297 0.000 1.969 86 A HA -0.097 4.226 4.320 0.004 0.000 0.218 86 A C 2.041 179.626 177.584 0.003 0.000 1.169 86 A CA 0.873 52.856 52.037 -0.089 0.000 0.635 86 A CB -0.595 18.300 19.000 -0.175 0.000 0.810 86 A HN 0.287 nan 8.150 nan 0.000 0.445 87 L N -0.149 121.058 121.223 -0.027 0.000 1.988 87 L HA -0.104 4.239 4.340 0.004 0.000 0.207 87 L C 2.239 179.128 176.870 0.032 0.000 1.071 87 L CA 2.138 56.991 54.840 0.022 0.000 0.744 87 L CB -0.595 41.479 42.059 0.025 0.000 0.893 87 L HN 0.291 nan 8.230 nan 0.000 0.433 88 K N -0.239 120.169 120.400 0.013 0.000 1.990 88 K HA -0.256 4.067 4.320 0.004 0.000 0.225 88 K C 1.974 178.598 176.600 0.041 0.000 1.053 88 K CA 2.015 58.316 56.287 0.023 0.000 0.982 88 K CB -0.665 31.844 32.500 0.015 0.000 0.734 88 K HN 0.399 nan 8.250 nan 0.000 0.448 89 N N 0.380 119.114 118.700 0.058 0.000 2.258 89 N HA -0.172 4.571 4.740 0.004 0.000 0.187 89 N C 1.567 177.116 175.510 0.065 0.000 1.012 89 N CA 1.346 54.440 53.050 0.074 0.000 0.870 89 N CB -0.131 38.428 38.487 0.119 0.000 0.977 89 N HN 0.291 nan 8.380 nan 0.000 0.434 90 A N -0.047 122.812 122.820 0.064 0.000 1.975 90 A HA -0.023 4.300 4.320 0.004 0.000 0.215 90 A C 2.582 180.193 177.584 0.046 0.000 1.170 90 A CA 0.555 52.626 52.037 0.056 0.000 0.656 90 A CB -0.462 18.574 19.000 0.060 0.000 0.821 90 A HN 0.420 nan 8.150 nan 0.000 0.449 91 C N -0.188 119.141 119.300 0.048 0.000 2.446 91 C HA -0.062 4.400 4.460 0.004 0.000 0.277 91 C C 2.526 177.536 174.990 0.035 0.000 1.275 91 C CA 0.940 59.985 59.018 0.045 0.000 1.727 91 C CB -1.631 26.141 27.740 0.054 0.000 2.010 91 C HN 0.647 nan 8.230 nan 0.000 0.486 92 N N 1.188 119.908 118.700 0.034 0.000 2.061 92 N HA -0.156 4.587 4.740 0.004 0.000 0.193 92 N C 1.941 177.466 175.510 0.025 0.000 1.030 92 N CA 1.802 54.868 53.050 0.028 0.000 0.856 92 N CB -0.506 37.998 38.487 0.029 0.000 1.023 92 N HN 0.467 nan 8.380 nan 0.000 0.424 93 S N -0.119 115.598 115.700 0.028 0.000 2.370 93 S HA -0.064 4.408 4.470 0.004 0.000 0.226 93 S C 1.793 176.404 174.600 0.019 0.000 1.033 93 S CA 0.959 59.173 58.200 0.025 0.000 1.011 93 S CB -0.321 62.896 63.200 0.029 0.000 0.852 93 S HN 0.299 nan 8.310 nan 0.000 0.457 94 I N 0.931 121.512 120.570 0.018 0.000 2.090 94 I HA -0.170 4.003 4.170 0.004 0.000 0.236 94 I C 2.283 178.404 176.117 0.007 0.000 1.064 94 I CA 1.400 62.706 61.300 0.009 0.000 1.324 94 I CB -0.724 37.280 38.000 0.007 0.000 1.044 94 I HN 0.246 nan 8.210 nan 0.000 0.399 95 I N 1.321 121.897 120.570 0.010 0.000 2.103 95 I HA -0.415 3.757 4.170 0.004 0.000 0.241 95 I C 2.363 178.485 176.117 0.008 0.000 1.036 95 I CA 2.097 63.402 61.300 0.008 0.000 1.300 95 I CB -0.489 37.519 38.000 0.013 0.000 1.010 95 I HN 0.357 nan 8.210 nan 0.000 0.406 96 N N 0.517 119.224 118.700 0.012 0.000 2.149 96 N HA -0.186 4.557 4.740 0.004 0.000 0.188 96 N C 1.686 177.203 175.510 0.012 0.000 1.019 96 N CA 1.310 54.368 53.050 0.013 0.000 0.857 96 N CB -0.176 38.320 38.487 0.016 0.000 0.997 96 N HN 0.367 nan 8.380 nan 0.000 0.426 97 K N 0.022 120.428 120.400 0.010 0.000 2.116 97 K HA 0.112 4.434 4.320 0.004 0.000 0.203 97 K C 1.858 178.460 176.600 0.004 0.000 1.052 97 K CA 0.501 56.793 56.287 0.009 0.000 0.952 97 K CB 0.009 32.513 32.500 0.007 0.000 0.729 97 K HN 0.126 nan 8.250 nan 0.000 0.446 98 L N -0.161 121.060 121.223 -0.003 0.000 2.005 98 L HA -0.074 4.269 4.340 0.004 0.000 0.207 98 L C 2.448 179.312 176.870 -0.010 0.000 1.072 98 L CA 1.453 56.285 54.840 -0.014 0.000 0.744 98 L CB -0.809 41.238 42.059 -0.021 0.000 0.895 98 L HN 0.313 nan 8.230 nan 0.000 0.433 99 G N -0.828 107.971 108.800 -0.002 0.000 2.625 99 G HA2 -0.041 3.922 3.960 0.004 0.000 0.214 99 G HA3 -0.041 3.922 3.960 0.004 0.000 0.214 99 G C 1.543 176.451 174.900 0.013 0.000 1.132 99 G CA 0.819 45.921 45.100 0.004 0.000 0.782 99 G HN 0.466 nan 8.290 nan 0.000 0.538 100 A N 0.381 123.210 122.820 0.016 0.000 1.862 100 A HA 0.294 4.617 4.320 0.004 0.000 0.211 100 A C 2.210 179.815 177.584 0.036 0.000 1.220 100 A CA 0.711 52.763 52.037 0.025 0.000 0.616 100 A CB -0.597 18.417 19.000 0.023 0.000 0.878 100 A HN 0.253 nan 8.150 nan 0.000 0.453 101 L N -0.185 121.055 121.223 0.029 0.000 2.058 101 L HA -0.372 3.971 4.340 0.004 0.000 0.226 101 L C 2.558 179.472 176.870 0.074 0.000 1.089 101 L CA 2.664 57.530 54.840 0.042 0.000 0.799 101 L CB -0.401 41.662 42.059 0.006 0.000 0.900 101 L HN 0.516 nan 8.230 nan 0.000 0.442 102 K N -1.001 119.423 120.400 0.041 0.000 2.000 102 K HA -0.236 4.087 4.320 0.004 0.000 0.218 102 K C 1.798 178.475 176.600 0.129 0.000 1.053 102 K CA 2.748 59.071 56.287 0.060 0.000 0.946 102 K CB -0.287 32.223 32.500 0.017 0.000 0.723 102 K HN 0.417 nan 8.250 nan 0.000 0.446 103 T N 1.167 115.773 114.554 0.087 0.000 2.803 103 T HA -0.111 4.242 4.350 0.004 0.000 0.269 103 T C 1.511 176.267 174.700 0.094 0.000 1.052 103 T CA 1.251 63.401 62.100 0.083 0.000 1.136 103 T CB -0.269 68.631 68.868 0.053 0.000 0.864 103 T HN 0.275 nan 8.240 nan 0.000 0.467 104 N N 0.359 119.122 118.700 0.104 0.000 2.171 104 N HA -0.001 4.741 4.740 0.004 0.000 0.184 104 N C 1.618 177.210 175.510 0.136 0.000 1.021 104 N CA 0.789 53.900 53.050 0.101 0.000 0.854 104 N CB -0.303 38.239 38.487 0.092 0.000 0.994 104 N HN 0.348 nan 8.380 nan 0.000 0.426 105 F N 3.152 123.122 119.950 0.033 0.000 2.051 105 F HA -0.169 4.360 4.527 0.005 0.000 0.296 105 F C 2.328 178.182 175.800 0.089 0.000 1.122 105 F CA 1.463 59.491 58.000 0.047 0.000 1.201 105 F CB -0.249 38.754 39.000 0.005 0.000 0.978 105 F HN -0.052 nan 8.300 nan 0.000 0.472 106 E N 0.189 120.506 120.200 0.194 0.000 2.055 106 E HA -0.311 4.042 4.350 0.004 0.000 0.209 106 E C 2.154 178.790 176.600 0.061 0.000 1.036 106 E CA 2.603 59.079 56.400 0.127 0.000 0.849 106 E CB -1.595 28.187 29.700 0.135 0.000 0.767 106 E HN 0.564 nan 8.360 nan 0.000 0.461 107 T N 0.692 115.275 114.554 0.049 0.000 2.721 107 T HA -0.209 4.144 4.350 0.004 0.000 0.268 107 T C 1.714 176.406 174.700 -0.013 0.000 1.038 107 T CA 1.525 63.638 62.100 0.023 0.000 1.145 107 T CB -0.181 68.702 68.868 0.023 0.000 0.858 107 T HN 0.049 nan 8.240 nan 0.000 0.459 108 E N -0.142 120.030 120.200 -0.048 0.000 2.072 108 E HA -0.043 4.310 4.350 0.004 0.000 0.190 108 E C 1.824 178.362 176.600 -0.104 0.000 0.982 108 E CA 0.611 56.962 56.400 -0.082 0.000 0.803 108 E CB -0.433 29.212 29.700 -0.091 0.000 0.755 108 E HN 0.754 nan 8.360 nan 0.000 0.453 109 W N 2.136 123.212 121.300 -0.373 0.000 2.374 109 W HA -0.147 4.516 4.660 0.005 0.000 0.288 109 W C 0.844 177.261 176.519 -0.170 0.000 1.218 109 W CA 1.053 58.194 57.345 -0.340 0.000 1.245 109 W CB -0.041 29.130 29.460 -0.481 0.000 1.126 109 W HN 0.035 nan 8.180 nan 0.000 0.545 110 N N 0.978 119.633 118.700 -0.075 0.000 2.457 110 N HA -0.082 4.660 4.740 0.004 0.000 0.180 110 N C 1.813 177.229 175.510 -0.157 0.000 1.050 110 N CA 0.898 53.876 53.050 -0.120 0.000 0.906 110 N CB -0.734 37.751 38.487 -0.004 0.000 0.968 110 N HN 0.269 nan 8.380 nan 0.000 0.445 111 L N 0.320 121.456 121.223 -0.145 0.000 2.109 111 L HA -0.041 4.302 4.340 0.004 0.000 0.207 111 L C 0.726 177.495 176.870 -0.169 0.000 1.086 111 L CA 0.843 55.607 54.840 -0.127 0.000 0.760 111 L CB 0.019 42.023 42.059 -0.091 0.000 0.910 111 L HN 0.114 nan 8.230 nan 0.000 0.437 112 Q N 0.358 120.009 119.800 -0.248 0.000 2.340 112 Q HA 0.163 4.506 4.340 0.004 0.000 0.249 112 Q C -0.211 175.631 176.000 -0.264 0.000 0.957 112 Q CA 0.130 55.782 55.803 -0.251 0.000 0.882 112 Q CB 0.995 29.563 28.738 -0.284 0.000 1.235 112 Q HN 0.126 nan 8.270 nan 0.000 0.439 113 T N 1.737 116.179 114.554 -0.187 0.000 2.909 113 T HA 0.520 4.873 4.350 0.004 0.000 0.289 113 T C 0.651 175.251 174.700 -0.166 0.000 1.005 113 T CA -0.663 61.343 62.100 -0.157 0.000 1.084 113 T CB 0.550 69.356 68.868 -0.102 0.000 0.975 113 T HN 0.525 nan 8.240 nan 0.000 0.509 114 L N 0.000 121.136 121.223 -0.145 0.000 2.949 114 L HA 0.000 4.343 4.340 0.004 0.000 0.249 114 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 114 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502