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 2waq_1_G DATA FIRST_RESID 5 DATA SEQUENCE KAQEIILScE INSIERGSLK NLSIIHMScN DFNISFDIID SINIFSQKEK DATA SEQUENCE VKAFISKNRL SYTNDDFCGH GYIVTELKDS SSNNGNRYIT IISLFGLLVK DATA SEQUENCE IISNKESFLK IHQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 0.001 0.000 0.988 5 K CA 0.000 56.290 56.287 0.006 0.000 0.838 5 K CB 0.000 32.505 32.500 0.007 0.000 1.064 6 A N 3.024 125.841 122.820 -0.004 0.000 3.026 6 A HA 0.233 4.558 4.320 0.009 0.000 0.272 6 A C -0.698 176.882 177.584 -0.006 0.000 1.782 6 A CA 0.390 52.422 52.037 -0.009 0.000 1.451 6 A CB -0.348 18.645 19.000 -0.011 0.000 1.081 6 A HN 0.504 nan 8.150 nan 0.000 0.611 7 Q N 0.074 119.872 119.800 -0.003 0.000 2.345 7 Q HA 0.518 4.864 4.340 0.009 0.000 0.275 7 Q C -0.936 175.065 176.000 0.002 0.000 1.063 7 Q CA -0.473 55.329 55.803 -0.002 0.000 0.819 7 Q CB 2.571 31.308 28.738 -0.001 0.000 1.356 7 Q HN 0.754 nan 8.270 nan 0.000 0.418 8 E N 1.936 122.135 120.200 -0.002 0.000 2.343 8 E HA 0.566 4.921 4.350 0.009 0.000 0.270 8 E C -1.375 175.212 176.600 -0.023 0.000 0.895 8 E CA -0.719 55.684 56.400 0.006 0.000 0.767 8 E CB 1.606 31.321 29.700 0.025 0.000 1.248 8 E HN 0.501 nan 8.360 nan 0.000 0.440 9 I N 4.086 124.639 120.570 -0.029 0.000 2.389 9 I HA 0.341 4.516 4.170 0.009 0.000 0.288 9 I C -0.658 175.367 176.117 -0.154 0.000 0.999 9 I CA -0.725 60.524 61.300 -0.085 0.000 1.129 9 I CB 1.178 39.131 38.000 -0.077 0.000 1.288 9 I HN 0.311 nan 8.210 nan 0.000 0.444 10 I N 7.311 127.752 120.570 -0.214 0.000 2.406 10 I HA 0.487 4.663 4.170 0.009 0.000 0.290 10 I C -0.515 175.430 176.117 -0.287 0.000 0.999 10 I CA -0.625 60.468 61.300 -0.345 0.000 1.124 10 I CB 1.577 39.377 38.000 -0.333 0.000 1.289 10 I HN 0.374 nan 8.210 nan 0.000 0.441 11 L N 5.036 126.076 121.223 -0.304 0.000 2.362 11 L HA 0.478 4.824 4.340 0.009 0.000 0.271 11 L C 0.179 176.948 176.870 -0.168 0.000 1.002 11 L CA -0.226 54.491 54.840 -0.205 0.000 0.818 11 L CB 2.217 44.177 42.059 -0.165 0.000 1.298 11 L HN 0.667 nan 8.230 nan 0.000 0.420 12 S N 0.430 116.068 115.700 -0.103 0.000 2.516 12 S HA 0.586 5.061 4.470 0.009 0.000 0.268 12 S C -0.447 174.141 174.600 -0.021 0.000 1.251 12 S CA -0.735 57.429 58.200 -0.061 0.000 1.153 12 S CB 0.243 63.412 63.200 -0.052 0.000 1.009 12 S HN 0.510 nan 8.310 nan 0.000 0.479 13 c N 2.279 120.875 118.600 -0.007 0.000 2.401 13 c HA 0.726 5.301 4.570 0.009 0.000 0.356 13 c C 0.371 174.471 174.090 0.016 0.000 1.192 13 c CA -0.719 55.616 56.329 0.011 0.000 2.028 13 c CB 0.822 43.342 42.510 0.017 0.000 2.344 13 c HN 0.861 nan 8.230 nan 0.000 0.525 14 E N 0.442 120.655 120.200 0.022 0.000 2.248 14 E HA 0.553 4.908 4.350 0.009 0.000 0.267 14 E C -1.148 175.471 176.600 0.032 0.000 0.877 14 E CA -0.294 56.121 56.400 0.027 0.000 0.759 14 E CB 1.510 31.227 29.700 0.028 0.000 1.182 14 E HN 0.474 nan 8.360 nan 0.000 0.418 15 I N 2.217 122.811 120.570 0.041 0.000 2.472 15 I HA 0.152 4.327 4.170 0.009 0.000 0.290 15 I C 0.619 176.771 176.117 0.059 0.000 1.016 15 I CA -0.009 61.324 61.300 0.056 0.000 1.348 15 I CB 0.776 38.821 38.000 0.074 0.000 1.417 15 I HN 0.566 nan 8.210 nan 0.000 0.521 16 N N 2.217 120.959 118.700 0.070 0.000 2.413 16 N HA 0.056 4.802 4.740 0.009 0.000 0.193 16 N C -0.353 175.196 175.510 0.065 0.000 1.043 16 N CA 0.229 53.314 53.050 0.058 0.000 0.910 16 N CB 0.260 38.776 38.487 0.049 0.000 1.111 16 N HN 0.734 nan 8.380 nan 0.000 0.452 17 S N -0.059 115.696 115.700 0.092 0.000 2.541 17 S HA 0.533 5.008 4.470 0.009 0.000 0.271 17 S C -1.433 173.239 174.600 0.120 0.000 1.133 17 S CA -0.954 57.299 58.200 0.088 0.000 0.876 17 S CB 1.791 65.027 63.200 0.059 0.000 1.105 17 S HN -0.012 nan 8.310 nan 0.000 0.470 18 I N 2.052 122.681 120.570 0.099 0.000 2.371 18 I HA 0.490 4.665 4.170 0.009 0.000 0.282 18 I C 0.048 176.213 176.117 0.080 0.000 1.031 18 I CA -0.164 61.196 61.300 0.099 0.000 1.180 18 I CB 0.283 38.337 38.000 0.091 0.000 1.336 18 I HN 0.807 nan 8.210 nan 0.000 0.467 19 E N 5.078 125.334 120.200 0.093 0.000 2.312 19 E HA 0.537 4.892 4.350 0.009 0.000 0.267 19 E C -0.450 176.188 176.600 0.063 0.000 0.894 19 E CA -0.998 55.445 56.400 0.072 0.000 0.773 19 E CB 2.905 32.649 29.700 0.074 0.000 1.241 19 E HN 0.399 nan 8.360 nan 0.000 0.432 20 R N 0.314 120.839 120.500 0.043 0.000 2.637 20 R HA 0.344 4.689 4.340 0.009 0.000 0.269 20 R C 0.576 176.896 176.300 0.033 0.000 1.089 20 R CA -0.081 56.038 56.100 0.031 0.000 1.177 20 R CB 0.616 30.928 30.300 0.020 0.000 1.091 20 R HN 0.633 nan 8.270 nan 0.000 0.540 21 G N -0.539 108.275 108.800 0.022 0.000 3.075 21 G HA2 0.026 3.992 3.960 0.009 0.000 0.156 21 G HA3 0.026 3.992 3.960 0.009 0.000 0.156 21 G C 0.657 175.565 174.900 0.012 0.000 1.403 21 G CA 0.131 45.242 45.100 0.019 0.000 1.033 21 G HN 0.582 nan 8.290 nan 0.000 0.589 22 S N -1.360 114.344 115.700 0.006 0.000 2.514 22 S HA 0.303 4.778 4.470 0.009 0.000 0.223 22 S C 0.576 175.176 174.600 0.000 0.000 1.046 22 S CA -0.174 58.028 58.200 0.003 0.000 0.914 22 S CB -0.161 63.040 63.200 0.001 0.000 0.807 22 S HN 0.143 nan 8.310 nan 0.000 0.497 23 L N 2.534 123.756 121.223 -0.002 0.000 2.334 23 L HA 0.456 4.802 4.340 0.009 0.000 0.277 23 L C 0.282 177.151 176.870 -0.002 0.000 1.075 23 L CA -0.331 54.507 54.840 -0.003 0.000 0.804 23 L CB 0.715 42.771 42.059 -0.006 0.000 1.174 23 L HN 0.007 nan 8.230 nan 0.000 0.438 24 K N 2.720 123.118 120.400 -0.002 0.000 2.382 24 K HA 0.080 4.406 4.320 0.009 0.000 0.275 24 K C 0.098 176.696 176.600 -0.003 0.000 1.009 24 K CA 0.030 56.316 56.287 -0.002 0.000 0.970 24 K CB 0.149 32.648 32.500 -0.002 0.000 0.934 24 K HN 0.609 nan 8.250 nan 0.000 0.479 25 N N 0.741 119.439 118.700 -0.003 0.000 2.776 25 N HA -0.198 4.547 4.740 0.009 0.000 0.250 25 N C -1.203 174.303 175.510 -0.007 0.000 1.112 25 N CA 0.721 53.767 53.050 -0.006 0.000 0.733 25 N CB -0.860 37.623 38.487 -0.006 0.000 1.097 25 N HN 0.398 nan 8.380 nan 0.000 0.558 26 L N 0.004 121.224 121.223 -0.004 0.000 2.409 26 L HA 0.570 4.915 4.340 0.009 0.000 0.272 26 L C -0.762 176.109 176.870 0.002 0.000 0.980 26 L CA -0.132 54.705 54.840 -0.004 0.000 0.826 26 L CB 2.080 44.135 42.059 -0.006 0.000 1.268 26 L HN -0.016 nan 8.230 nan 0.000 0.407 27 S N 5.312 121.015 115.700 0.004 0.000 2.548 27 S HA 0.699 5.175 4.470 0.009 0.000 0.286 27 S C -0.593 174.024 174.600 0.029 0.000 1.098 27 S CA -0.581 57.630 58.200 0.018 0.000 0.930 27 S CB 2.112 65.323 63.200 0.018 0.000 1.070 27 S HN 0.446 nan 8.310 nan 0.000 0.480 28 I N 2.784 123.377 120.570 0.039 0.000 2.359 28 I HA 0.428 4.603 4.170 0.009 0.000 0.294 28 I C -0.442 175.695 176.117 0.034 0.000 0.987 28 I CA -0.496 60.812 61.300 0.013 0.000 1.225 28 I CB 0.975 38.967 38.000 -0.013 0.000 1.366 28 I HN 0.573 nan 8.210 nan 0.000 0.466 29 I N 5.728 126.316 120.570 0.030 0.000 2.330 29 I HA 0.208 4.383 4.170 0.009 0.000 0.286 29 I C 0.094 176.152 176.117 -0.098 0.000 1.025 29 I CA -0.407 60.946 61.300 0.088 0.000 1.197 29 I CB 0.409 38.598 38.000 0.316 0.000 1.358 29 I HN 0.389 nan 8.210 nan 0.000 0.467 30 H N 7.867 126.943 119.070 0.010 0.000 2.604 30 H HA 0.492 5.053 4.556 0.008 0.000 0.306 30 H C -0.517 174.791 175.328 -0.034 0.000 1.075 30 H CA -0.082 55.944 56.048 -0.038 0.000 1.357 30 H CB 1.500 31.251 29.762 -0.019 0.000 1.426 30 H HN 0.423 nan 8.280 nan 0.000 0.470 31 M N 2.275 121.891 119.600 0.026 0.000 2.190 31 M HA 0.154 4.639 4.480 0.009 0.000 0.312 31 M C -0.104 176.212 176.300 0.026 0.000 0.990 31 M CA -0.873 54.435 55.300 0.013 0.000 0.927 31 M CB 1.912 34.489 32.600 -0.038 0.000 1.571 31 M HN 0.434 nan 8.290 nan 0.000 0.427 32 S N 1.669 117.390 115.700 0.035 0.000 2.416 32 S HA 0.459 4.934 4.470 0.009 0.000 0.287 32 S C -0.380 174.240 174.600 0.034 0.000 1.139 32 S CA -0.777 57.442 58.200 0.031 0.000 1.058 32 S CB 0.767 63.981 63.200 0.023 0.000 0.967 32 S HN 0.803 nan 8.310 nan 0.000 0.495 33 c N 2.890 121.519 118.600 0.049 0.000 2.564 33 c HA 0.464 5.039 4.570 0.009 0.000 0.381 33 c C 0.472 174.613 174.090 0.085 0.000 1.297 33 c CA -0.926 55.443 56.329 0.066 0.000 1.846 33 c CB 0.748 43.312 42.510 0.091 0.000 2.198 33 c HN 0.931 nan 8.230 nan 0.000 0.507 34 N N 2.883 121.643 118.700 0.099 0.000 2.454 34 N HA 0.053 4.798 4.740 0.009 0.000 0.285 34 N C -0.283 175.339 175.510 0.187 0.000 1.233 34 N CA 0.886 54.001 53.050 0.109 0.000 1.036 34 N CB -0.212 38.327 38.487 0.086 0.000 1.423 34 N HN 0.578 nan 8.380 nan 0.000 0.495 35 D N 0.513 120.968 120.400 0.093 0.000 3.059 35 D HA -0.247 4.399 4.640 0.009 0.000 0.220 35 D C -0.550 175.642 176.300 -0.180 0.000 1.169 35 D CA 1.061 55.049 54.000 -0.019 0.000 0.902 35 D CB -1.526 39.260 40.800 -0.022 0.000 1.116 35 D HN 0.467 nan 8.370 nan 0.000 0.417 36 F N 0.620 120.567 119.950 -0.004 0.000 2.708 36 F HA 0.191 4.723 4.527 0.008 0.000 0.344 36 F C 0.296 176.085 175.800 -0.018 0.000 1.447 36 F CA -0.959 57.036 58.000 -0.007 0.000 1.140 36 F CB 0.527 39.522 39.000 -0.009 0.000 1.657 36 F HN -0.350 nan 8.300 nan 0.000 0.598 37 N N 2.503 121.247 118.700 0.073 0.000 2.412 37 N HA 0.257 5.002 4.740 0.009 0.000 0.254 37 N C -0.371 175.155 175.510 0.026 0.000 1.232 37 N CA 0.700 53.777 53.050 0.045 0.000 0.880 37 N CB 0.973 39.475 38.487 0.026 0.000 1.076 37 N HN 0.396 nan 8.380 nan 0.000 0.458 38 I N 0.217 120.758 120.570 -0.047 0.000 2.647 38 I HA 0.274 4.449 4.170 0.009 0.000 0.295 38 I C -0.286 175.600 176.117 -0.385 0.000 1.078 38 I CA -0.673 60.511 61.300 -0.192 0.000 1.048 38 I CB 1.996 39.854 38.000 -0.237 0.000 1.239 38 I HN 0.479 nan 8.210 nan 0.000 0.421 39 S N 4.457 119.869 115.700 -0.479 0.000 2.570 39 S HA 0.789 5.264 4.470 0.009 0.000 0.286 39 S C -1.070 173.214 174.600 -0.526 0.000 1.099 39 S CA -0.693 57.140 58.200 -0.612 0.000 0.913 39 S CB 1.686 64.509 63.200 -0.630 0.000 1.085 39 S HN 0.357 nan 8.310 nan 0.000 0.480 40 F N 0.282 120.263 119.950 0.052 0.000 2.579 40 F HA 0.519 5.051 4.527 0.008 0.000 0.324 40 F C -0.206 175.635 175.800 0.069 0.000 1.058 40 F CA -0.995 57.166 58.000 0.269 0.000 0.944 40 F CB 1.466 40.582 39.000 0.194 0.000 1.245 40 F HN 0.426 nan 8.300 nan 0.000 0.477 41 D N 2.317 122.867 120.400 0.251 0.000 2.232 41 D HA 0.452 5.097 4.640 0.009 0.000 0.242 41 D C -0.538 175.809 176.300 0.078 0.000 1.093 41 D CA 0.090 54.124 54.000 0.056 0.000 0.845 41 D CB 1.514 42.258 40.800 -0.093 0.000 1.124 41 D HN 0.138 nan 8.370 nan 0.000 0.467 42 I N 2.913 123.487 120.570 0.006 0.000 2.608 42 I HA 0.349 4.524 4.170 0.009 0.000 0.295 42 I C -0.375 175.714 176.117 -0.047 0.000 1.049 42 I CA -0.705 60.550 61.300 -0.076 0.000 1.063 42 I CB 1.997 39.919 38.000 -0.129 0.000 1.248 42 I HN 0.151 nan 8.210 nan 0.000 0.424 43 I N 4.205 124.743 120.570 -0.052 0.000 2.525 43 I HA 0.282 4.457 4.170 0.009 0.000 0.301 43 I C 0.967 177.057 176.117 -0.046 0.000 0.992 43 I CA -0.429 60.854 61.300 -0.029 0.000 1.162 43 I CB 1.136 39.134 38.000 -0.004 0.000 1.332 43 I HN 0.439 nan 8.210 nan 0.000 0.458 44 D N 1.965 122.345 120.400 -0.033 0.000 2.144 44 D HA -0.145 4.500 4.640 0.009 0.000 0.200 44 D C 2.039 178.315 176.300 -0.040 0.000 0.978 44 D CA 1.577 55.554 54.000 -0.038 0.000 0.833 44 D CB 0.071 40.856 40.800 -0.025 0.000 0.961 44 D HN 0.655 nan 8.370 nan 0.000 0.470 45 S N 0.360 116.044 115.700 -0.027 0.000 2.402 45 S HA -0.086 4.390 4.470 0.009 0.000 0.229 45 S C 1.910 176.495 174.600 -0.025 0.000 1.021 45 S CA 0.313 58.500 58.200 -0.022 0.000 0.974 45 S CB -0.237 62.958 63.200 -0.008 0.000 0.800 45 S HN 0.058 nan 8.310 nan 0.000 0.484 46 I N 2.334 122.890 120.570 -0.025 0.000 2.756 46 I HA 0.083 4.259 4.170 0.009 0.000 0.262 46 I C 0.352 176.417 176.117 -0.087 0.000 1.225 46 I CA 0.457 61.745 61.300 -0.021 0.000 1.472 46 I CB -2.410 35.597 38.000 0.011 0.000 1.094 46 I HN 0.432 nan 8.210 nan 0.000 0.454 47 N N -0.483 118.149 118.700 -0.113 0.000 5.131 47 N HA -0.153 4.593 4.740 0.009 0.000 0.362 47 N C -0.527 174.824 175.510 -0.265 0.000 1.524 47 N CA 0.572 53.520 53.050 -0.171 0.000 2.717 47 N CB -0.364 38.011 38.487 -0.186 0.000 0.499 47 N HN 0.137 nan 8.380 nan 0.000 0.748 48 I N -1.005 119.408 120.570 -0.261 0.000 3.436 48 I HA 0.688 4.863 4.170 0.009 0.000 0.296 48 I C -0.367 175.523 176.117 -0.379 0.000 1.143 48 I CA -0.766 60.396 61.300 -0.231 0.000 1.009 48 I CB 0.792 38.755 38.000 -0.062 0.000 1.301 48 I HN 0.247 nan 8.210 nan 0.000 0.503 49 F N -0.227 119.707 119.950 -0.026 0.000 2.594 49 F HA 0.461 4.992 4.527 0.007 0.000 0.335 49 F C 0.687 176.501 175.800 0.024 0.000 1.058 49 F CA -0.654 57.350 58.000 0.008 0.000 0.981 49 F CB 1.722 40.740 39.000 0.030 0.000 1.289 49 F HN 0.287 nan 8.300 nan 0.000 0.490 50 S N 0.355 116.203 115.700 0.246 0.000 2.576 50 S HA 0.056 4.531 4.470 0.009 0.000 0.276 50 S C 0.984 175.667 174.600 0.139 0.000 1.339 50 S CA -0.319 57.968 58.200 0.146 0.000 1.039 50 S CB 0.914 64.186 63.200 0.120 0.000 0.902 50 S HN 0.725 nan 8.310 nan 0.000 0.516 51 Q N 1.744 121.603 119.800 0.098 0.000 2.096 51 Q HA -0.140 4.205 4.340 0.009 0.000 0.208 51 Q C 0.317 176.365 176.000 0.080 0.000 0.993 51 Q CA 1.503 57.357 55.803 0.084 0.000 0.862 51 Q CB -0.022 28.753 28.738 0.062 0.000 0.915 51 Q HN 0.527 nan 8.270 nan 0.000 0.416 52 K N 0.418 120.862 120.400 0.073 0.000 2.579 52 K HA 0.297 4.623 4.320 0.009 0.000 0.250 52 K C -1.692 174.949 176.600 0.069 0.000 0.952 52 K CA -0.108 56.217 56.287 0.064 0.000 0.857 52 K CB 1.442 33.971 32.500 0.048 0.000 1.123 52 K HN -0.072 nan 8.250 nan 0.000 0.433 53 E N 3.278 123.520 120.200 0.070 0.000 2.352 53 E HA 0.189 4.544 4.350 0.009 0.000 0.280 53 E C -1.455 175.177 176.600 0.054 0.000 0.930 53 E CA -0.756 55.688 56.400 0.074 0.000 0.765 53 E CB 1.500 31.268 29.700 0.114 0.000 1.219 53 E HN 0.356 nan 8.360 nan 0.000 0.434 54 K N 2.172 122.604 120.400 0.053 0.000 2.349 54 K HA 0.300 4.626 4.320 0.009 0.000 0.289 54 K C -0.728 175.900 176.600 0.046 0.000 1.064 54 K CA -0.143 56.169 56.287 0.042 0.000 0.947 54 K CB 1.366 33.890 32.500 0.040 0.000 1.007 54 K HN 0.174 nan 8.250 nan 0.000 0.478 55 V N 3.306 123.236 119.914 0.027 0.000 3.074 55 V HA 0.401 4.527 4.120 0.009 0.000 0.314 55 V C -1.232 174.884 176.094 0.038 0.000 1.117 55 V CA -0.907 61.408 62.300 0.024 0.000 1.014 55 V CB 2.203 33.984 31.823 -0.072 0.000 1.057 55 V HN 0.653 nan 8.190 nan 0.000 0.438 56 K N 2.704 123.160 120.400 0.092 0.000 2.376 56 K HA 0.780 5.106 4.320 0.009 0.000 0.257 56 K C -0.965 175.699 176.600 0.106 0.000 0.939 56 K CA -0.427 55.892 56.287 0.054 0.000 0.809 56 K CB 1.977 34.549 32.500 0.120 0.000 1.121 56 K HN 0.782 nan 8.250 nan 0.000 0.425 57 A N 3.706 126.486 122.820 -0.067 0.000 2.271 57 A HA 0.654 4.979 4.320 0.009 0.000 0.317 57 A C -1.160 176.339 177.584 -0.142 0.000 1.245 57 A CA -0.526 51.528 52.037 0.028 0.000 0.857 57 A CB 0.035 19.061 19.000 0.043 0.000 1.175 57 A HN 0.567 nan 8.150 nan 0.000 0.512 58 F N 1.880 121.847 119.950 0.027 0.000 2.444 58 F HA 0.643 5.175 4.527 0.008 0.000 0.342 58 F C -0.233 175.571 175.800 0.007 0.000 1.121 58 F CA -0.675 57.335 58.000 0.016 0.000 0.997 58 F CB 1.929 40.959 39.000 0.050 0.000 1.130 58 F HN 0.299 nan 8.300 nan 0.000 0.454 59 I N 2.641 123.294 120.570 0.138 0.000 2.503 59 I HA 0.464 4.640 4.170 0.009 0.000 0.282 59 I C -0.321 175.856 176.117 0.101 0.000 1.059 59 I CA 0.074 61.435 61.300 0.102 0.000 1.081 59 I CB 1.682 39.707 38.000 0.042 0.000 1.210 59 I HN 0.520 nan 8.210 nan 0.000 0.450 60 S N 3.788 119.575 115.700 0.145 0.000 2.656 60 S HA 0.548 5.024 4.470 0.009 0.000 0.273 60 S C -0.283 174.424 174.600 0.179 0.000 1.168 60 S CA -0.701 57.568 58.200 0.114 0.000 0.817 60 S CB 1.540 64.782 63.200 0.070 0.000 1.146 60 S HN 0.563 nan 8.310 nan 0.000 0.475 61 K N 1.044 121.508 120.400 0.107 0.000 2.440 61 K HA 0.320 4.645 4.320 0.009 0.000 0.206 61 K C 0.197 176.779 176.600 -0.031 0.000 1.025 61 K CA -0.032 56.335 56.287 0.134 0.000 1.135 61 K CB -0.018 32.542 32.500 0.099 0.000 0.856 61 K HN 0.436 nan 8.250 nan 0.000 0.502 62 N N 0.585 119.200 118.700 -0.141 0.000 2.177 62 N HA 0.130 4.875 4.740 0.009 0.000 0.218 62 N C -0.063 175.226 175.510 -0.370 0.000 1.182 62 N CA -0.199 52.728 53.050 -0.205 0.000 0.882 62 N CB 0.524 38.949 38.487 -0.103 0.000 1.052 62 N HN 0.050 nan 8.380 nan 0.000 0.519 63 R N -0.374 119.710 120.500 -0.693 0.000 1.207 63 R HA -0.250 4.095 4.340 0.009 0.000 0.017 63 R C -0.248 175.882 176.300 -0.283 0.000 0.961 63 R CA 1.535 57.170 56.100 -0.775 0.000 1.977 63 R CB -1.252 28.659 30.300 -0.647 0.000 0.138 63 R HN 0.136 nan 8.270 nan 0.000 0.729 64 L N 0.259 121.369 121.223 -0.188 0.000 0.591 64 L HA -0.187 4.158 4.340 0.009 0.000 0.356 64 L C -0.037 176.807 176.870 -0.042 0.000 1.004 64 L CA 1.136 55.908 54.840 -0.113 0.000 1.223 64 L CB -0.273 41.713 42.059 -0.121 0.000 0.054 64 L HN 0.659 nan 8.230 nan 0.000 0.096 65 S N 3.294 118.956 115.700 -0.064 0.000 2.566 65 S HA 0.549 5.024 4.470 0.009 0.000 0.280 65 S C -0.444 174.228 174.600 0.120 0.000 1.343 65 S CA 0.605 58.777 58.200 -0.047 0.000 1.036 65 S CB 0.877 64.016 63.200 -0.101 0.000 0.866 65 S HN 1.635 nan 8.310 nan 0.000 0.526 66 Y N -1.855 118.451 120.300 0.009 0.000 2.689 66 Y HA 0.821 5.376 4.550 0.008 0.000 0.333 66 Y C -0.536 175.361 175.900 -0.006 0.000 1.190 66 Y CA -1.233 56.903 58.100 0.061 0.000 1.063 66 Y CB 0.701 39.105 38.460 -0.093 0.000 1.294 66 Y HN 0.692 nan 8.280 nan 0.000 0.466 67 T N -0.165 114.462 114.554 0.120 0.000 2.888 67 T HA 0.268 4.623 4.350 0.009 0.000 0.288 67 T C 0.076 174.838 174.700 0.103 0.000 1.063 67 T CA -1.080 61.040 62.100 0.032 0.000 1.010 67 T CB 1.087 69.973 68.868 0.030 0.000 1.214 67 T HN 0.696 nan 8.240 nan 0.000 0.533 68 N N 1.236 119.967 118.700 0.052 0.000 2.571 68 N HA -0.039 4.706 4.740 0.009 0.000 0.189 68 N C -0.091 175.438 175.510 0.032 0.000 1.154 68 N CA 0.548 53.630 53.050 0.054 0.000 0.907 68 N CB 0.021 38.524 38.487 0.027 0.000 0.977 68 N HN 0.489 nan 8.380 nan 0.000 0.449 69 D N 0.140 120.559 120.400 0.032 0.000 2.368 69 D HA 0.123 4.769 4.640 0.009 0.000 0.218 69 D C 0.010 176.326 176.300 0.028 0.000 1.112 69 D CA 0.187 54.200 54.000 0.022 0.000 0.834 69 D CB 0.539 41.361 40.800 0.036 0.000 0.953 69 D HN 0.151 nan 8.370 nan 0.000 0.505 70 D N -0.145 120.265 120.400 0.016 0.000 2.585 70 D HA 0.285 4.931 4.640 0.009 0.000 0.254 70 D C -0.866 175.474 176.300 0.067 0.000 1.067 70 D CA -0.665 53.340 54.000 0.009 0.000 1.090 70 D CB 1.734 42.397 40.800 -0.229 0.000 1.408 70 D HN -0.135 nan 8.370 nan 0.000 0.554 71 F N 1.465 121.392 119.950 -0.038 0.000 2.460 71 F HA 0.497 5.030 4.527 0.009 0.000 0.341 71 F C -1.356 174.322 175.800 -0.203 0.000 1.130 71 F CA -0.734 57.216 58.000 -0.084 0.000 0.962 71 F CB 0.555 39.580 39.000 0.041 0.000 1.171 71 F HN 0.243 nan 8.300 nan 0.000 0.436 72 C N 3.618 122.445 119.300 -0.788 0.000 2.994 72 C HA 1.024 5.490 4.460 0.009 0.000 0.305 72 C C 0.307 174.903 174.990 -0.658 0.000 1.251 72 C CA -0.398 58.133 59.018 -0.812 0.000 1.478 72 C CB 1.206 28.494 27.740 -0.752 0.000 1.922 72 C HN 1.204 nan 8.230 nan 0.000 0.472 73 G N 0.034 108.541 108.800 -0.487 0.000 2.570 73 G HA2 0.798 4.763 3.960 0.009 0.000 0.310 73 G HA3 0.798 4.763 3.960 0.009 0.000 0.310 73 G C -1.719 173.109 174.900 -0.120 0.000 1.266 73 G CA -0.400 44.551 45.100 -0.249 0.000 0.825 73 G HN 1.236 nan 8.290 nan 0.000 0.483 74 H N -2.737 116.157 119.070 -0.292 0.000 3.079 74 H HA 0.778 5.339 4.556 0.009 0.000 0.356 74 H C -0.235 174.897 175.328 -0.327 0.000 1.221 74 H CA -0.343 55.401 56.048 -0.505 0.000 1.185 74 H CB 1.637 30.697 29.762 -1.171 0.000 1.882 74 H HN 1.557 nan 8.280 nan 0.000 0.543 75 G N 0.464 109.066 108.800 -0.329 0.000 2.488 75 G HA2 0.356 4.321 3.960 0.009 0.000 0.301 75 G HA3 0.356 4.321 3.960 0.009 0.000 0.301 75 G C -1.920 172.830 174.900 -0.251 0.000 1.339 75 G CA -1.047 43.909 45.100 -0.240 0.000 0.803 75 G HN 0.475 nan 8.290 nan 0.000 0.482 76 Y N -1.097 119.196 120.300 -0.013 0.000 2.564 76 Y HA 0.791 5.346 4.550 0.009 0.000 0.347 76 Y C 0.761 176.681 175.900 0.034 0.000 1.284 76 Y CA -0.613 57.494 58.100 0.012 0.000 1.449 76 Y CB 1.186 39.649 38.460 0.006 0.000 1.606 76 Y HN 0.309 nan 8.280 nan 0.000 0.594 77 I N 0.352 121.056 120.570 0.224 0.000 2.730 77 I HA 0.506 4.681 4.170 0.009 0.000 0.298 77 I C -1.489 174.692 176.117 0.107 0.000 1.089 77 I CA -0.911 60.473 61.300 0.139 0.000 1.041 77 I CB 2.238 40.306 38.000 0.113 0.000 1.235 77 I HN 0.144 nan 8.210 nan 0.000 0.423 78 V N 2.697 122.660 119.914 0.082 0.000 2.876 78 V HA 0.695 4.820 4.120 0.009 0.000 0.312 78 V C -0.590 175.536 176.094 0.054 0.000 1.085 78 V CA -0.516 61.818 62.300 0.057 0.000 0.945 78 V CB 2.280 34.126 31.823 0.039 0.000 1.017 78 V HN 0.800 nan 8.190 nan 0.000 0.428 79 T N 2.230 116.810 114.554 0.044 0.000 2.912 79 T HA 0.559 4.915 4.350 0.009 0.000 0.299 79 T C 0.066 174.782 174.700 0.027 0.000 1.052 79 T CA -0.534 61.590 62.100 0.041 0.000 0.996 79 T CB 2.517 71.415 68.868 0.050 0.000 1.070 79 T HN 0.936 nan 8.240 nan 0.000 0.465 80 E N 1.387 121.599 120.200 0.020 0.000 3.387 80 E HA 0.306 4.662 4.350 0.009 0.000 0.200 80 E C 0.386 176.986 176.600 -0.000 0.000 1.248 80 E CA -0.336 56.069 56.400 0.009 0.000 1.240 80 E CB 0.111 29.813 29.700 0.004 0.000 2.409 80 E HN 0.271 nan 8.360 nan 0.000 0.533 81 L N 0.626 121.843 121.223 -0.009 0.000 2.803 81 L HA 0.316 4.661 4.340 0.009 0.000 0.246 81 L C 0.021 176.876 176.870 -0.025 0.000 1.100 81 L CA 0.441 55.265 54.840 -0.027 0.000 0.919 81 L CB 0.620 42.655 42.059 -0.040 0.000 1.285 81 L HN 0.210 nan 8.230 nan 0.000 0.522 82 K N -1.831 118.563 120.400 -0.009 0.000 2.395 82 K HA 0.422 4.747 4.320 0.009 0.000 0.247 82 K C -1.031 175.585 176.600 0.027 0.000 0.973 82 K CA -0.853 55.436 56.287 0.003 0.000 0.828 82 K CB 2.055 34.553 32.500 -0.003 0.000 1.272 82 K HN -0.299 nan 8.250 nan 0.000 0.439 83 D N 1.039 121.468 120.400 0.048 0.000 2.283 83 D HA 0.178 4.824 4.640 0.009 0.000 0.248 83 D C -1.001 175.339 176.300 0.067 0.000 1.072 83 D CA 0.087 54.127 54.000 0.067 0.000 0.929 83 D CB 1.440 42.297 40.800 0.095 0.000 1.182 83 D HN 0.646 nan 8.370 nan 0.000 0.433 84 S N 0.321 116.064 115.700 0.071 0.000 2.673 84 S HA 0.360 4.836 4.470 0.009 0.000 0.256 84 S C -0.590 174.064 174.600 0.091 0.000 1.141 84 S CA -0.960 57.284 58.200 0.072 0.000 1.109 84 S CB 0.600 63.822 63.200 0.037 0.000 1.101 84 S HN 0.296 nan 8.310 nan 0.000 0.471 85 S N 1.860 117.648 115.700 0.146 0.000 2.508 85 S HA 0.757 5.232 4.470 0.009 0.000 0.284 85 S C -0.175 174.530 174.600 0.175 0.000 1.192 85 S CA -0.603 57.702 58.200 0.175 0.000 1.070 85 S CB 1.517 64.843 63.200 0.209 0.000 1.004 85 S HN 0.917 nan 8.310 nan 0.000 0.493 86 S N 2.155 117.925 115.700 0.117 0.000 2.498 86 S HA 0.392 4.868 4.470 0.009 0.000 0.317 86 S C -0.704 173.940 174.600 0.072 0.000 1.090 86 S CA -0.822 57.395 58.200 0.028 0.000 1.089 86 S CB -0.014 63.184 63.200 -0.002 0.000 0.997 86 S HN 0.703 nan 8.310 nan 0.000 0.470 87 N N 4.642 123.388 118.700 0.077 0.000 3.050 87 N HA 0.196 4.942 4.740 0.009 0.000 0.289 87 N C -0.369 175.117 175.510 -0.040 0.000 1.209 87 N CA 0.025 53.100 53.050 0.043 0.000 1.154 87 N CB -0.646 37.961 38.487 0.199 0.000 1.444 87 N HN 0.597 nan 8.380 nan 0.000 0.529 88 N N 0.512 119.194 118.700 -0.031 0.000 2.708 88 N HA -0.235 4.511 4.740 0.009 0.000 0.251 88 N C 1.023 176.516 175.510 -0.029 0.000 1.017 88 N CA 1.435 54.471 53.050 -0.023 0.000 0.742 88 N CB -1.068 37.391 38.487 -0.048 0.000 0.943 88 N HN 0.724 nan 8.380 nan 0.000 0.539 89 G N -1.569 107.208 108.800 -0.039 0.000 3.134 89 G HA2 -0.199 3.766 3.960 0.009 0.000 0.195 89 G HA3 -0.199 3.766 3.960 0.009 0.000 0.195 89 G C -0.325 174.520 174.900 -0.092 0.000 1.054 89 G CA -0.248 44.822 45.100 -0.050 0.000 0.828 89 G HN 0.397 nan 8.290 nan 0.000 0.462 90 N N 1.830 120.450 118.700 -0.133 0.000 2.439 90 N HA 0.619 5.365 4.740 0.009 0.000 0.249 90 N C 0.006 175.134 175.510 -0.637 0.000 1.003 90 N CA -0.293 52.587 53.050 -0.283 0.000 0.942 90 N CB 1.010 39.402 38.487 -0.159 0.000 1.115 90 N HN 0.394 nan 8.380 nan 0.000 0.505 91 R N 1.616 121.824 120.500 -0.488 0.000 2.490 91 R HA 0.280 4.626 4.340 0.009 0.000 0.280 91 R C -0.779 175.176 176.300 -0.574 0.000 1.077 91 R CA -0.039 55.812 56.100 -0.415 0.000 1.065 91 R CB 0.386 30.580 30.300 -0.177 0.000 1.003 91 R HN 0.497 nan 8.270 nan 0.000 0.470 92 Y N 2.751 123.095 120.300 0.073 0.000 2.349 92 Y HA 0.326 4.882 4.550 0.009 0.000 0.324 92 Y C -0.193 175.711 175.900 0.007 0.000 1.005 92 Y CA -1.045 57.092 58.100 0.062 0.000 1.240 92 Y CB 0.829 39.385 38.460 0.160 0.000 1.117 92 Y HN 0.279 nan 8.280 nan 0.000 0.463 93 I N 2.714 123.331 120.570 0.077 0.000 2.532 93 I HA 0.375 4.550 4.170 0.009 0.000 0.292 93 I C 0.171 176.305 176.117 0.028 0.000 1.014 93 I CA -0.351 60.971 61.300 0.036 0.000 1.340 93 I CB 1.291 39.295 38.000 0.006 0.000 1.422 93 I HN 0.542 nan 8.210 nan 0.000 0.528 94 T N 6.535 121.120 114.554 0.052 0.000 3.038 94 T HA 0.534 4.890 4.350 0.009 0.000 0.344 94 T C -0.033 174.692 174.700 0.043 0.000 1.054 94 T CA -0.319 61.823 62.100 0.070 0.000 1.092 94 T CB 0.501 69.450 68.868 0.135 0.000 1.031 94 T HN 0.258 nan 8.240 nan 0.000 0.482 95 I N 3.316 123.894 120.570 0.013 0.000 2.365 95 I HA 0.532 4.708 4.170 0.009 0.000 0.291 95 I C -0.400 175.663 176.117 -0.090 0.000 1.004 95 I CA -0.779 60.505 61.300 -0.026 0.000 1.311 95 I CB 0.962 38.954 38.000 -0.013 0.000 1.401 95 I HN 0.395 nan 8.210 nan 0.000 0.491 96 I N 3.786 124.276 120.570 -0.133 0.000 2.608 96 I HA 0.248 4.424 4.170 0.009 0.000 0.295 96 I C 1.028 177.049 176.117 -0.159 0.000 1.049 96 I CA 0.140 61.308 61.300 -0.221 0.000 1.063 96 I CB 2.199 39.995 38.000 -0.341 0.000 1.248 96 I HN 0.550 nan 8.210 nan 0.000 0.424 97 S N 3.538 119.148 115.700 -0.150 0.000 2.351 97 S HA 0.002 4.477 4.470 0.009 0.000 0.220 97 S C 0.197 174.720 174.600 -0.129 0.000 1.035 97 S CA 1.245 59.377 58.200 -0.113 0.000 1.031 97 S CB -0.124 63.024 63.200 -0.086 0.000 0.928 97 S HN 0.474 nan 8.310 nan 0.000 0.433 98 L N -0.936 120.207 121.223 -0.133 0.000 2.549 98 L HA 0.462 4.807 4.340 0.009 0.000 0.259 98 L C -1.965 174.856 176.870 -0.082 0.000 0.934 98 L CA -0.507 54.212 54.840 -0.200 0.000 0.865 98 L CB 0.766 42.705 42.059 -0.201 0.000 1.352 98 L HN 0.300 nan 8.230 nan 0.000 0.410 99 F N 3.034 122.951 119.950 -0.056 0.000 2.110 99 F HA 0.191 4.723 4.527 0.009 0.000 0.384 99 F C 0.735 176.500 175.800 -0.059 0.000 1.145 99 F CA 1.184 59.160 58.000 -0.040 0.000 1.279 99 F CB -1.057 37.930 39.000 -0.023 0.000 1.963 99 F HN 0.780 nan 8.300 nan 0.000 0.745 100 G N 1.402 110.275 108.800 0.122 0.000 2.554 100 G HA2 0.639 4.604 3.960 0.009 0.000 0.306 100 G HA3 0.639 4.604 3.960 0.009 0.000 0.306 100 G C -0.095 174.893 174.900 0.147 0.000 1.320 100 G CA -0.338 44.812 45.100 0.082 0.000 0.800 100 G HN 0.773 nan 8.290 nan 0.000 0.481 101 L N -2.087 119.286 121.223 0.250 0.000 3.888 101 L HA -0.197 4.149 4.340 0.009 0.000 0.362 101 L C 2.054 179.020 176.870 0.160 0.000 0.963 101 L CA 2.078 57.051 54.840 0.222 0.000 2.926 101 L CB -1.803 40.343 42.059 0.145 0.000 0.851 101 L HN 0.567 nan 8.230 nan 0.000 0.728 102 L N -0.470 120.835 121.223 0.136 0.000 2.627 102 L HA 0.085 4.430 4.340 0.009 0.000 0.233 102 L C 2.157 179.085 176.870 0.096 0.000 1.144 102 L CA 0.041 54.943 54.840 0.104 0.000 0.892 102 L CB 0.184 42.300 42.059 0.096 0.000 1.039 102 L HN 0.262 nan 8.230 nan 0.000 0.442 103 V N 0.351 120.339 119.914 0.123 0.000 2.427 103 V HA -0.165 3.960 4.120 0.009 0.000 0.248 103 V C 1.383 177.513 176.094 0.060 0.000 1.051 103 V CA 1.409 63.771 62.300 0.102 0.000 1.048 103 V CB -0.155 31.762 31.823 0.156 0.000 0.666 103 V HN 0.494 nan 8.190 nan 0.000 0.456 104 K N -0.434 119.996 120.400 0.050 0.000 2.280 104 K HA 0.454 4.779 4.320 0.009 0.000 0.234 104 K C -0.393 176.226 176.600 0.031 0.000 1.028 104 K CA -1.034 55.268 56.287 0.025 0.000 0.882 104 K CB 1.092 33.592 32.500 -0.001 0.000 1.194 104 K HN -0.077 nan 8.250 nan 0.000 0.458 105 I N 2.537 123.121 120.570 0.023 0.000 2.755 105 I HA -0.009 4.166 4.170 0.009 0.000 0.303 105 I C 0.131 176.269 176.117 0.035 0.000 1.168 105 I CA 0.338 61.655 61.300 0.028 0.000 1.588 105 I CB -1.370 36.643 38.000 0.022 0.000 1.509 105 I HN 0.534 nan 8.210 nan 0.000 0.734 106 I N 5.294 125.890 120.570 0.043 0.000 2.404 106 I HA 0.433 4.609 4.170 0.009 0.000 0.293 106 I C -0.199 175.951 176.117 0.055 0.000 0.992 106 I CA 0.113 61.444 61.300 0.051 0.000 1.149 106 I CB 1.815 39.851 38.000 0.061 0.000 1.315 106 I HN 0.395 nan 8.210 nan 0.000 0.446 107 S N 4.932 120.667 115.700 0.059 0.000 2.661 107 S HA 0.375 4.850 4.470 0.009 0.000 0.285 107 S C -0.082 174.566 174.600 0.081 0.000 1.138 107 S CA -0.664 57.574 58.200 0.065 0.000 0.855 107 S CB 1.576 64.813 63.200 0.061 0.000 1.136 107 S HN 0.626 nan 8.310 nan 0.000 0.484 108 N N 1.278 120.030 118.700 0.087 0.000 2.715 108 N HA 0.161 4.906 4.740 0.009 0.000 0.254 108 N C -0.442 175.176 175.510 0.180 0.000 1.306 108 N CA 0.338 53.456 53.050 0.114 0.000 0.956 108 N CB -0.296 38.241 38.487 0.084 0.000 1.296 108 N HN 0.305 nan 8.380 nan 0.000 0.512 109 K N -0.211 120.285 120.400 0.161 0.000 2.313 109 K HA 0.256 4.581 4.320 0.009 0.000 0.235 109 K C -0.039 176.580 176.600 0.031 0.000 1.035 109 K CA -0.883 55.507 56.287 0.173 0.000 0.868 109 K CB 1.687 34.250 32.500 0.105 0.000 1.232 109 K HN 0.106 nan 8.250 nan 0.000 0.459 110 E N 1.195 121.281 120.200 -0.191 0.000 2.384 110 E HA 0.046 4.402 4.350 0.009 0.000 0.266 110 E C -1.178 175.311 176.600 -0.184 0.000 1.012 110 E CA -0.037 56.077 56.400 -0.477 0.000 0.901 110 E CB 0.567 29.895 29.700 -0.621 0.000 0.967 110 E HN 0.548 nan 8.360 nan 0.000 0.435 111 S N 3.316 118.905 115.700 -0.186 0.000 2.548 111 S HA 0.422 4.898 4.470 0.009 0.000 0.276 111 S C -0.930 173.635 174.600 -0.059 0.000 1.129 111 S CA -0.928 57.264 58.200 -0.014 0.000 0.931 111 S CB 0.575 63.793 63.200 0.030 0.000 1.068 111 S HN 0.345 nan 8.310 nan 0.000 0.480 112 F N 2.212 122.150 119.950 -0.020 0.000 2.404 112 F HA 0.392 4.924 4.527 0.009 0.000 0.359 112 F C 0.210 175.976 175.800 -0.056 0.000 1.134 112 F CA -0.936 57.047 58.000 -0.028 0.000 1.160 112 F CB 0.884 39.856 39.000 -0.046 0.000 1.186 112 F HN 0.557 nan 8.300 nan 0.000 0.526 113 L N 6.044 127.260 121.223 -0.012 0.000 2.356 113 L HA 0.262 4.608 4.340 0.009 0.000 0.282 113 L C -0.276 176.452 176.870 -0.237 0.000 1.132 113 L CA 0.221 54.994 54.840 -0.112 0.000 0.923 113 L CB -0.415 41.487 42.059 -0.261 0.000 1.278 113 L HN 0.401 nan 8.230 nan 0.000 0.436 114 K N 5.733 126.086 120.400 -0.078 0.000 2.533 114 K HA 0.304 4.629 4.320 0.009 0.000 0.207 114 K C -0.667 175.909 176.600 -0.039 0.000 1.052 114 K CA -0.785 55.391 56.287 -0.185 0.000 1.030 114 K CB 0.711 33.140 32.500 -0.118 0.000 1.522 114 K HN 0.398 nan 8.250 nan 0.000 0.543 115 I N 2.394 122.872 120.570 -0.154 0.000 2.598 115 I HA -0.064 4.112 4.170 0.009 0.000 0.284 115 I C 0.131 176.249 176.117 0.003 0.000 1.140 115 I CA 0.278 61.611 61.300 0.055 0.000 1.420 115 I CB 0.004 37.970 38.000 -0.055 0.000 1.387 115 I HN 0.331 nan 8.210 nan 0.000 0.553 116 H N 4.901 124.088 119.070 0.194 0.000 2.481 116 H HA 0.376 4.937 4.556 0.008 0.000 0.333 116 H C -0.048 175.397 175.328 0.196 0.000 1.066 116 H CA -0.537 55.609 56.048 0.162 0.000 1.209 116 H CB 0.975 30.796 29.762 0.099 0.000 1.445 116 H HN 0.557 nan 8.280 nan 0.000 0.488 117 Q N 0.000 119.980 119.800 0.301 0.000 2.315 117 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 117 Q CA 0.000 55.970 55.803 0.279 0.000 1.022 117 Q CB 0.000 28.963 28.738 0.375 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481