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 3fz4_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXLTFYEYP KCSTCRRAKA ELDDLAWDYD AIDIKKNPPA ASLIRNWLEN DATA SEQUENCE SGLELKKFFN TSGQSYRALG LKDKLHQLSL DEAANLLASD GXLIKRPLLV DATA SEQUENCE KEGKIVQIGY RTAYEDLDF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.499 175.510 -0.018 0.000 1.280 -1 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 -1 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 3 T N 2.251 116.874 114.554 0.115 0.000 2.797 3 T HA 0.553 4.921 4.350 0.030 0.000 0.279 3 T C -1.051 173.746 174.700 0.160 0.000 0.991 3 T CA -0.294 61.864 62.100 0.095 0.000 0.979 3 T CB 1.540 70.432 68.868 0.039 0.000 0.943 3 T HN 0.303 nan 8.240 nan 0.000 0.444 4 F N 4.140 124.070 119.950 -0.033 0.000 2.403 4 F HA 0.541 5.084 4.527 0.026 0.000 0.355 4 F C -1.476 174.296 175.800 -0.048 0.000 1.119 4 F CA -1.619 56.389 58.000 0.012 0.000 1.007 4 F CB 0.507 39.520 39.000 0.021 0.000 1.194 4 F HN 0.509 nan 8.300 nan 0.000 0.443 5 Y N 5.063 125.168 120.300 -0.324 0.000 2.327 5 Y HA 0.424 4.989 4.550 0.026 0.000 0.336 5 Y C 0.197 175.769 175.900 -0.546 0.000 1.035 5 Y CA -0.193 57.738 58.100 -0.281 0.000 1.165 5 Y CB 0.944 39.355 38.460 -0.082 0.000 1.181 5 Y HN 0.659 nan 8.280 nan 0.000 0.494 6 E N 1.400 121.466 120.200 -0.223 0.000 2.460 6 E HA 0.599 4.967 4.350 0.030 0.000 0.277 6 E C -2.135 174.526 176.600 0.101 0.000 1.010 6 E CA -1.170 55.105 56.400 -0.209 0.000 0.838 6 E CB 2.455 31.969 29.700 -0.311 0.000 1.448 6 E HN 0.416 nan 8.360 nan 0.000 0.462 7 Y N -0.287 119.989 120.300 -0.039 0.000 2.552 7 Y HA 0.336 4.904 4.550 0.029 0.000 0.337 7 Y C -2.489 173.420 175.900 0.016 0.000 1.094 7 Y CA -2.182 55.920 58.100 0.003 0.000 1.028 7 Y CB 2.344 40.807 38.460 0.005 0.000 1.321 7 Y HN 0.374 nan 8.280 nan 0.000 0.456 8 P HA -0.102 nan 4.420 nan 0.000 0.216 8 P C -0.434 176.724 177.300 -0.235 0.000 1.153 8 P CA 1.456 64.352 63.100 -0.340 0.000 0.848 8 P CB 0.250 31.714 31.700 -0.394 0.000 0.787 9 K N -0.080 120.136 120.400 -0.307 0.000 2.222 9 K HA 0.291 4.629 4.320 0.030 0.000 0.243 9 K C -1.432 175.257 176.600 0.149 0.000 1.160 9 K CA -0.366 55.914 56.287 -0.012 0.000 1.090 9 K CB -0.626 31.915 32.500 0.068 0.000 1.694 9 K HN 0.015 nan 8.250 nan 0.000 0.361 10 C N 3.022 122.376 119.300 0.089 0.000 2.982 10 C HA 0.152 4.631 4.460 0.030 0.000 0.372 10 C C 1.404 176.428 174.990 0.057 0.000 1.061 10 C CA -0.458 58.624 59.018 0.108 0.000 1.309 10 C CB 0.168 27.996 27.740 0.147 0.000 1.766 10 C HN 0.852 nan 8.230 nan 0.000 0.504 11 S N 2.631 118.359 115.700 0.046 0.000 2.402 11 S HA -0.132 4.356 4.470 0.030 0.000 0.229 11 S C 1.357 175.967 174.600 0.018 0.000 1.021 11 S CA 2.022 60.239 58.200 0.027 0.000 0.974 11 S CB -0.447 62.768 63.200 0.026 0.000 0.800 11 S HN 0.829 nan 8.310 nan 0.000 0.484 12 T N 1.551 116.124 114.554 0.031 0.000 2.821 12 T HA -0.046 4.322 4.350 0.030 0.000 0.267 12 T C 2.015 176.681 174.700 -0.057 0.000 1.046 12 T CA 1.270 63.386 62.100 0.026 0.000 1.139 12 T CB -0.926 67.990 68.868 0.080 0.000 0.871 12 T HN 0.562 nan 8.240 nan 0.000 0.454 13 C N 1.336 120.644 119.300 0.013 0.000 2.425 13 C HA -0.008 4.470 4.460 0.030 0.000 0.277 13 C C 2.861 177.908 174.990 0.095 0.000 1.280 13 C CA 0.417 59.488 59.018 0.089 0.000 1.744 13 C CB -1.012 26.773 27.740 0.075 0.000 1.989 13 C HN 0.543 nan 8.230 nan 0.000 0.491 14 R N 0.912 121.423 120.500 0.019 0.000 2.081 14 R HA -0.128 4.230 4.340 0.030 0.000 0.235 14 R C 2.380 178.619 176.300 -0.102 0.000 1.131 14 R CA 1.508 57.601 56.100 -0.011 0.000 0.960 14 R CB -0.221 30.075 30.300 -0.007 0.000 0.856 14 R HN 0.487 nan 8.270 nan 0.000 0.436 15 R N -0.114 120.293 120.500 -0.155 0.000 2.075 15 R HA -0.032 4.326 4.340 0.030 0.000 0.232 15 R C 2.361 178.352 176.300 -0.514 0.000 1.126 15 R CA 1.424 57.390 56.100 -0.223 0.000 0.963 15 R CB -0.322 29.921 30.300 -0.096 0.000 0.858 15 R HN 0.284 nan 8.270 nan 0.000 0.435 16 A N 1.225 123.511 122.820 -0.890 0.000 1.902 16 A HA -0.201 4.137 4.320 0.030 0.000 0.217 16 A C 2.031 179.222 177.584 -0.656 0.000 1.181 16 A CA 1.448 52.759 52.037 -1.210 0.000 0.623 16 A CB -0.362 18.066 19.000 -0.954 0.000 0.818 16 A HN 0.212 nan 8.150 nan 0.000 0.443 17 K N -0.390 119.708 120.400 -0.503 0.000 2.097 17 K HA -0.069 4.269 4.320 0.030 0.000 0.206 17 K C 2.157 178.537 176.600 -0.366 0.000 1.049 17 K CA 1.077 56.997 56.287 -0.612 0.000 0.933 17 K CB -0.300 32.055 32.500 -0.242 0.000 0.717 17 K HN 0.382 nan 8.250 nan 0.000 0.442 18 A N 1.303 123.977 122.820 -0.245 0.000 1.908 18 A HA -0.232 4.106 4.320 0.030 0.000 0.218 18 A C 2.003 179.476 177.584 -0.185 0.000 1.181 18 A CA 1.826 53.765 52.037 -0.163 0.000 0.627 18 A CB -0.541 18.389 19.000 -0.117 0.000 0.818 18 A HN 0.547 nan 8.150 nan 0.000 0.445 19 E N -0.149 119.909 120.200 -0.237 0.000 2.072 19 E HA -0.156 4.212 4.350 0.030 0.000 0.191 19 E C 1.958 178.398 176.600 -0.267 0.000 0.985 19 E CA 1.030 57.301 56.400 -0.215 0.000 0.801 19 E CB -0.212 29.386 29.700 -0.171 0.000 0.750 19 E HN 0.637 nan 8.360 nan 0.000 0.452 20 L N 1.150 122.188 121.223 -0.308 0.000 2.042 20 L HA -0.237 4.121 4.340 0.030 0.000 0.210 20 L C 2.198 178.985 176.870 -0.138 0.000 1.076 20 L CA 1.321 55.974 54.840 -0.313 0.000 0.749 20 L CB -0.421 41.241 42.059 -0.662 0.000 0.893 20 L HN 0.148 nan 8.230 nan 0.000 0.432 21 D N -0.412 119.928 120.400 -0.100 0.000 2.117 21 D HA -0.212 4.446 4.640 0.030 0.000 0.198 21 D C 1.861 178.137 176.300 -0.040 0.000 0.982 21 D CA 1.182 55.189 54.000 0.012 0.000 0.828 21 D CB -0.282 40.526 40.800 0.015 0.000 0.967 21 D HN 0.311 nan 8.370 nan 0.000 0.464 22 D N 0.151 120.491 120.400 -0.100 0.000 2.144 22 D HA -0.130 4.528 4.640 0.030 0.000 0.199 22 D C 1.869 178.089 176.300 -0.133 0.000 0.984 22 D CA 0.492 54.429 54.000 -0.104 0.000 0.834 22 D CB 0.172 40.900 40.800 -0.121 0.000 0.955 22 D HN 0.054 nan 8.370 nan 0.000 0.465 23 L N 0.746 121.822 121.223 -0.244 0.000 2.313 23 L HA 0.156 4.515 4.340 0.030 0.000 0.214 23 L C 1.624 178.419 176.870 -0.125 0.000 1.119 23 L CA 0.964 55.584 54.840 -0.367 0.000 0.809 23 L CB -0.939 40.486 42.059 -1.056 0.000 0.933 23 L HN 0.181 nan 8.230 nan 0.000 0.449 24 A N -2.505 120.309 122.820 -0.011 0.000 2.869 24 A HA -0.217 4.121 4.320 0.030 0.000 0.280 24 A C -0.016 177.752 177.584 0.307 0.000 1.458 24 A CA 0.284 52.396 52.037 0.126 0.000 0.776 24 A CB -2.495 16.562 19.000 0.096 0.000 1.028 24 A HN 0.270 nan 8.150 nan 0.000 0.547 25 W N 0.714 122.077 121.300 0.106 0.000 2.238 25 W HA 0.487 5.174 4.660 0.046 0.000 0.321 25 W C 0.137 176.759 176.519 0.172 0.000 1.293 25 W CA -0.747 56.673 57.345 0.124 0.000 1.204 25 W CB 0.137 29.672 29.460 0.125 0.000 1.167 25 W HN 0.353 nan 8.180 nan 0.000 0.553 26 D N 2.470 123.044 120.400 0.290 0.000 2.417 26 D HA 0.138 4.797 4.640 0.030 0.000 0.250 26 D C -0.448 175.986 176.300 0.222 0.000 1.166 26 D CA 0.702 54.790 54.000 0.146 0.000 0.881 26 D CB 0.084 40.912 40.800 0.046 0.000 1.164 26 D HN 0.270 nan 8.370 nan 0.000 0.467 27 Y N -1.202 119.134 120.300 0.060 0.000 2.597 27 Y HA 0.512 5.079 4.550 0.028 0.000 0.340 27 Y C -1.322 174.605 175.900 0.044 0.000 1.097 27 Y CA -1.303 56.830 58.100 0.054 0.000 1.037 27 Y CB 1.421 39.920 38.460 0.064 0.000 1.305 27 Y HN -0.043 nan 8.280 nan 0.000 0.463 28 D N 2.105 122.580 120.400 0.125 0.000 2.381 28 D HA 0.505 5.163 4.640 0.030 0.000 0.235 28 D C -0.755 175.661 176.300 0.193 0.000 1.068 28 D CA -0.208 53.819 54.000 0.045 0.000 0.832 28 D CB 1.921 42.723 40.800 0.003 0.000 1.101 28 D HN 0.885 nan 8.370 nan 0.000 0.515 29 A N 3.464 126.425 122.820 0.235 0.000 2.328 29 A HA 0.569 4.907 4.320 0.030 0.000 0.284 29 A C 0.056 177.686 177.584 0.077 0.000 1.160 29 A CA -0.316 51.914 52.037 0.321 0.000 0.818 29 A CB 0.275 19.549 19.000 0.456 0.000 1.087 29 A HN 0.591 nan 8.150 nan 0.000 0.504 30 I N 1.947 122.480 120.570 -0.061 0.000 2.545 30 I HA 0.214 4.402 4.170 0.030 0.000 0.292 30 I C -0.574 175.548 176.117 0.007 0.000 1.040 30 I CA -0.755 60.485 61.300 -0.101 0.000 1.068 30 I CB 2.086 39.877 38.000 -0.349 0.000 1.251 30 I HN 0.636 nan 8.210 nan 0.000 0.424 31 D N 6.070 126.522 120.400 0.086 0.000 2.339 31 D HA 0.115 4.773 4.640 0.030 0.000 0.256 31 D C 0.821 177.251 176.300 0.217 0.000 1.214 31 D CA 0.131 54.222 54.000 0.151 0.000 0.877 31 D CB 1.413 42.294 40.800 0.134 0.000 1.111 31 D HN 0.563 nan 8.370 nan 0.000 0.478 32 I N 4.191 124.912 120.570 0.251 0.000 2.614 32 I HA -0.179 4.009 4.170 0.030 0.000 0.258 32 I C 2.236 178.419 176.117 0.110 0.000 1.189 32 I CA 0.772 62.206 61.300 0.223 0.000 1.462 32 I CB 0.140 38.227 38.000 0.145 0.000 1.092 32 I HN 0.391 nan 8.210 nan 0.000 0.442 33 K N 1.042 121.517 120.400 0.126 0.000 2.044 33 K HA -0.149 4.189 4.320 0.030 0.000 0.204 33 K C 1.999 178.658 176.600 0.098 0.000 1.049 33 K CA 1.060 57.389 56.287 0.069 0.000 0.945 33 K CB 0.050 32.613 32.500 0.104 0.000 0.724 33 K HN 0.222 nan 8.250 nan 0.000 0.440 34 K N 0.040 120.521 120.400 0.135 0.000 2.155 34 K HA -0.092 4.246 4.320 0.030 0.000 0.203 34 K C 0.735 177.388 176.600 0.088 0.000 1.052 34 K CA 0.980 57.328 56.287 0.101 0.000 0.948 34 K CB 0.000 32.559 32.500 0.098 0.000 0.728 34 K HN 0.056 nan 8.250 nan 0.000 0.448 35 N N 0.330 119.099 118.700 0.115 0.000 2.687 35 N HA 0.134 4.892 4.740 0.030 0.000 0.275 35 N C -2.940 172.678 175.510 0.180 0.000 1.789 35 N CA -1.964 51.160 53.050 0.123 0.000 0.806 35 N CB 0.726 39.284 38.487 0.118 0.000 1.256 35 N HN -0.155 nan 8.380 nan 0.000 0.500 36 P HA 0.236 nan 4.420 nan 0.000 0.270 36 P C -2.603 174.707 177.300 0.016 0.000 1.223 36 P CA -0.779 62.347 63.100 0.043 0.000 0.785 36 P CB -0.192 31.490 31.700 -0.029 0.000 0.923 37 P HA 0.036 nan 4.420 nan 0.000 0.268 37 P C -0.196 176.999 177.300 -0.174 0.000 1.208 37 P CA 0.113 63.123 63.100 -0.149 0.000 0.777 37 P CB 0.196 31.678 31.700 -0.363 0.000 0.875 38 A N 2.221 124.945 122.820 -0.160 0.000 2.425 38 A HA 0.377 4.715 4.320 0.030 0.000 0.242 38 A C 1.744 179.184 177.584 -0.239 0.000 1.077 38 A CA 0.307 52.249 52.037 -0.158 0.000 0.781 38 A CB -0.361 18.566 19.000 -0.122 0.000 1.020 38 A HN 0.599 nan 8.150 nan 0.000 0.494 39 A N 1.336 124.046 122.820 -0.184 0.000 1.908 39 A HA -0.103 4.236 4.320 0.030 0.000 0.218 39 A C 2.449 179.895 177.584 -0.230 0.000 1.181 39 A CA 2.493 54.412 52.037 -0.196 0.000 0.627 39 A CB -1.208 17.714 19.000 -0.130 0.000 0.818 39 A HN 1.705 nan 8.150 nan 0.000 0.445 40 S N -0.358 115.225 115.700 -0.195 0.000 2.382 40 S HA -0.154 4.334 4.470 0.030 0.000 0.228 40 S C 1.843 176.272 174.600 -0.284 0.000 1.027 40 S CA 1.473 59.558 58.200 -0.191 0.000 0.991 40 S CB -0.602 62.516 63.200 -0.136 0.000 0.823 40 S HN 0.443 nan 8.310 nan 0.000 0.469 41 L N 1.731 122.726 121.223 -0.379 0.000 2.027 41 L HA 0.200 4.558 4.340 0.030 0.000 0.206 41 L C 2.246 178.462 176.870 -1.090 0.000 1.074 41 L CA 1.415 55.884 54.840 -0.619 0.000 0.745 41 L CB -0.744 40.975 42.059 -0.566 0.000 0.898 41 L HN 0.355 nan 8.230 nan 0.000 0.433 42 I N -0.654 119.339 120.570 -0.961 0.000 2.208 42 I HA -0.310 3.878 4.170 0.030 0.000 0.245 42 I C 2.648 178.459 176.117 -0.510 0.000 1.097 42 I CA 1.346 62.137 61.300 -0.849 0.000 1.363 42 I CB -0.365 37.337 38.000 -0.496 0.000 1.051 42 I HN 0.283 nan 8.210 nan 0.000 0.413 43 R N 1.655 121.931 120.500 -0.374 0.000 2.091 43 R HA -0.218 4.141 4.340 0.030 0.000 0.238 43 R C 2.085 178.274 176.300 -0.185 0.000 1.136 43 R CA 1.763 57.721 56.100 -0.237 0.000 0.959 43 R CB -0.726 29.470 30.300 -0.174 0.000 0.856 43 R HN 0.304 nan 8.270 nan 0.000 0.437 44 N N -0.095 118.476 118.700 -0.215 0.000 2.104 44 N HA -0.181 4.577 4.740 0.030 0.000 0.190 44 N C 1.252 176.807 175.510 0.074 0.000 1.024 44 N CA 1.659 54.659 53.050 -0.084 0.000 0.853 44 N CB -0.244 38.186 38.487 -0.095 0.000 1.008 44 N HN 0.313 nan 8.380 nan 0.000 0.424 45 W N 1.580 122.833 121.300 -0.079 0.000 2.355 45 W HA 0.022 4.700 4.660 0.030 0.000 0.309 45 W C 2.346 178.775 176.519 -0.150 0.000 1.206 45 W CA 0.124 57.443 57.345 -0.043 0.000 1.284 45 W CB -1.174 28.281 29.460 -0.009 0.000 1.145 45 W HN 0.087 nan 8.180 nan 0.000 0.502 46 L N 0.031 121.162 121.223 -0.153 0.000 2.083 46 L HA -0.181 4.177 4.340 0.030 0.000 0.209 46 L C 2.428 179.282 176.870 -0.026 0.000 1.083 46 L CA 1.298 55.985 54.840 -0.254 0.000 0.752 46 L CB -0.797 41.086 42.059 -0.294 0.000 0.899 46 L HN -0.065 nan 8.230 nan 0.000 0.433 47 E N 0.008 120.206 120.200 -0.003 0.000 2.112 47 E HA -0.084 4.285 4.350 0.030 0.000 0.190 47 E C 1.390 178.030 176.600 0.066 0.000 0.979 47 E CA 0.839 57.255 56.400 0.026 0.000 0.814 47 E CB -0.017 29.686 29.700 0.007 0.000 0.762 47 E HN 0.557 nan 8.360 nan 0.000 0.460 48 N N -0.113 118.647 118.700 0.100 0.000 2.210 48 N HA -0.017 4.741 4.740 0.030 0.000 0.203 48 N C 1.617 177.208 175.510 0.134 0.000 1.175 48 N CA 0.462 53.577 53.050 0.109 0.000 0.894 48 N CB 0.609 39.158 38.487 0.104 0.000 1.041 48 N HN 0.031 nan 8.380 nan 0.000 0.506 49 S N 0.102 115.915 115.700 0.187 0.000 2.453 49 S HA 0.065 4.553 4.470 0.030 0.000 0.231 49 S C 1.663 176.352 174.600 0.148 0.000 1.005 49 S CA 1.115 59.430 58.200 0.191 0.000 0.949 49 S CB -0.240 63.144 63.200 0.308 0.000 0.774 49 S HN 0.359 nan 8.310 nan 0.000 0.510 50 G N 0.730 109.618 108.800 0.146 0.000 2.184 50 G HA2 -0.241 3.737 3.960 0.030 0.000 0.264 50 G HA3 -0.241 3.737 3.960 0.030 0.000 0.264 50 G C -0.047 174.931 174.900 0.131 0.000 0.975 50 G CA 0.488 45.657 45.100 0.116 0.000 0.642 50 G HN 0.576 nan 8.290 nan 0.000 0.536 51 L N 1.584 122.924 121.223 0.194 0.000 2.334 51 L HA 0.447 4.805 4.340 0.030 0.000 0.277 51 L C 1.076 178.106 176.870 0.266 0.000 1.075 51 L CA -1.042 53.907 54.840 0.181 0.000 0.804 51 L CB 0.829 42.948 42.059 0.099 0.000 1.174 51 L HN 0.365 nan 8.230 nan 0.000 0.438 52 E N 2.244 122.556 120.200 0.186 0.000 2.404 52 E HA -0.024 4.344 4.350 0.030 0.000 0.261 52 E C 0.765 177.563 176.600 0.329 0.000 1.074 52 E CA -0.588 55.935 56.400 0.205 0.000 0.917 52 E CB 1.173 30.953 29.700 0.133 0.000 0.965 52 E HN 0.441 nan 8.360 nan 0.000 0.433 53 L N 2.687 124.100 121.223 0.316 0.000 2.043 53 L HA -0.235 4.123 4.340 0.030 0.000 0.212 53 L C 2.302 179.501 176.870 0.547 0.000 1.075 53 L CA 2.103 57.195 54.840 0.421 0.000 0.752 53 L CB -0.561 41.667 42.059 0.282 0.000 0.891 53 L HN 0.697 nan 8.230 nan 0.000 0.432 54 K N -0.530 120.079 120.400 0.349 0.000 2.280 54 K HA -0.192 4.146 4.320 0.030 0.000 0.202 54 K C 1.986 178.770 176.600 0.307 0.000 1.047 54 K CA 1.159 57.637 56.287 0.318 0.000 0.942 54 K CB -0.007 32.585 32.500 0.153 0.000 0.739 54 K HN 0.373 nan 8.250 nan 0.000 0.457 55 K N -0.503 120.024 120.400 0.211 0.000 2.280 55 K HA -0.112 4.226 4.320 0.030 0.000 0.202 55 K C 1.322 177.861 176.600 -0.103 0.000 1.047 55 K CA 1.029 57.316 56.287 0.000 0.000 0.942 55 K CB -0.016 32.401 32.500 -0.138 0.000 0.739 55 K HN 0.134 nan 8.250 nan 0.000 0.457 56 F N -0.525 119.509 119.950 0.139 0.000 2.789 56 F HA 0.125 4.667 4.527 0.024 0.000 0.300 56 F C 0.445 176.172 175.800 -0.122 0.000 1.132 56 F CA -0.017 57.986 58.000 0.006 0.000 1.404 56 F CB 0.211 39.191 39.000 -0.034 0.000 1.114 56 F HN -0.189 nan 8.300 nan 0.000 0.584 57 F N -0.068 119.971 119.950 0.148 0.000 2.425 57 F HA 0.259 4.805 4.527 0.031 0.000 0.331 57 F C 0.691 176.438 175.800 -0.089 0.000 1.085 57 F CA -1.266 56.777 58.000 0.072 0.000 1.028 57 F CB 0.511 39.591 39.000 0.135 0.000 1.177 57 F HN -0.325 nan 8.300 nan 0.000 0.487 58 N N 1.052 119.803 118.700 0.085 0.000 2.739 58 N HA 0.008 4.766 4.740 0.030 0.000 0.266 58 N C 0.979 176.370 175.510 -0.199 0.000 1.168 58 N CA 0.078 53.107 53.050 -0.036 0.000 1.055 58 N CB 0.145 38.629 38.487 -0.005 0.000 1.393 58 N HN 0.690 nan 8.380 nan 0.000 0.514 59 T N -1.840 112.461 114.554 -0.421 0.000 3.007 59 T HA -0.132 4.236 4.350 0.030 0.000 0.270 59 T C 1.511 176.012 174.700 -0.331 0.000 1.107 59 T CA 1.167 62.747 62.100 -0.867 0.000 1.118 59 T CB -0.288 68.182 68.868 -0.663 0.000 0.889 59 T HN 0.346 nan 8.240 nan 0.000 0.506 60 S N 0.307 115.919 115.700 -0.147 0.000 2.575 60 S HA 0.417 4.905 4.470 0.030 0.000 0.215 60 S C 1.117 175.722 174.600 0.008 0.000 0.966 60 S CA -0.361 57.815 58.200 -0.040 0.000 0.911 60 S CB -0.290 62.894 63.200 -0.027 0.000 0.780 60 S HN 0.698 nan 8.310 nan 0.000 0.514 61 G N 0.553 109.366 108.800 0.020 0.000 2.477 61 G HA2 0.443 4.421 3.960 0.030 0.000 0.304 61 G HA3 0.443 4.421 3.960 0.030 0.000 0.304 61 G C 0.233 175.193 174.900 0.100 0.000 1.175 61 G CA -0.616 44.516 45.100 0.053 0.000 0.907 61 G HN 0.216 nan 8.290 nan 0.000 0.509 62 Q N 0.028 119.872 119.800 0.074 0.000 2.084 62 Q HA -0.091 4.268 4.340 0.030 0.000 0.202 62 Q C 2.938 178.992 176.000 0.090 0.000 0.978 62 Q CA 2.123 57.970 55.803 0.074 0.000 0.844 62 Q CB -0.104 28.664 28.738 0.050 0.000 0.898 62 Q HN 0.536 nan 8.270 nan 0.000 0.426 63 S N -0.545 115.210 115.700 0.093 0.000 2.370 63 S HA -0.199 4.290 4.470 0.030 0.000 0.226 63 S C 1.599 176.281 174.600 0.137 0.000 1.033 63 S CA 1.295 59.552 58.200 0.095 0.000 1.011 63 S CB -0.500 62.753 63.200 0.089 0.000 0.852 63 S HN 0.473 nan 8.310 nan 0.000 0.457 64 Y N 2.482 122.817 120.300 0.059 0.000 2.181 64 Y HA -0.120 4.448 4.550 0.030 0.000 0.288 64 Y C 2.443 178.359 175.900 0.027 0.000 1.146 64 Y CA 1.400 59.540 58.100 0.066 0.000 1.164 64 Y CB -0.008 38.506 38.460 0.091 0.000 0.982 64 Y HN 0.016 nan 8.280 nan 0.000 0.515 65 R N 0.103 120.718 120.500 0.193 0.000 2.062 65 R HA -0.043 4.315 4.340 0.030 0.000 0.229 65 R C 2.460 178.768 176.300 0.013 0.000 1.128 65 R CA 1.175 57.333 56.100 0.098 0.000 0.960 65 R CB -1.320 29.049 30.300 0.115 0.000 0.855 65 R HN 0.446 nan 8.270 nan 0.000 0.432 66 A N 0.969 123.803 122.820 0.024 0.000 2.019 66 A HA -0.050 4.288 4.320 0.030 0.000 0.219 66 A C 2.146 179.716 177.584 -0.023 0.000 1.164 66 A CA 1.001 53.041 52.037 0.006 0.000 0.644 66 A CB -0.363 18.648 19.000 0.018 0.000 0.805 66 A HN 0.190 nan 8.150 nan 0.000 0.449 67 L N -1.235 119.958 121.223 -0.050 0.000 2.567 67 L HA 0.179 4.537 4.340 0.030 0.000 0.225 67 L C 1.582 178.368 176.870 -0.139 0.000 1.119 67 L CA 0.418 55.209 54.840 -0.082 0.000 0.871 67 L CB -0.301 41.711 42.059 -0.078 0.000 1.036 67 L HN 0.547 nan 8.230 nan 0.000 0.459 68 G N 0.760 109.460 108.800 -0.167 0.000 2.249 68 G HA2 -0.298 3.680 3.960 0.030 0.000 0.273 68 G HA3 -0.298 3.680 3.960 0.030 0.000 0.273 68 G C 0.870 175.596 174.900 -0.290 0.000 1.036 68 G CA 0.330 45.319 45.100 -0.184 0.000 0.824 68 G HN 0.357 nan 8.290 nan 0.000 0.504 69 L N -0.947 119.955 121.223 -0.536 0.000 2.261 69 L HA -0.146 4.212 4.340 0.030 0.000 0.216 69 L C 2.842 179.401 176.870 -0.519 0.000 1.114 69 L CA 2.009 56.451 54.840 -0.664 0.000 0.777 69 L CB -0.407 41.016 42.059 -1.061 0.000 0.910 69 L HN 0.473 nan 8.230 nan 0.000 0.440 70 K N 0.879 121.024 120.400 -0.425 0.000 2.034 70 K HA -0.255 4.083 4.320 0.030 0.000 0.214 70 K C 1.507 178.081 176.600 -0.043 0.000 1.051 70 K CA 2.250 58.481 56.287 -0.094 0.000 0.931 70 K CB -0.191 32.304 32.500 -0.009 0.000 0.715 70 K HN 0.220 nan 8.250 nan 0.000 0.446 71 D N -0.443 119.922 120.400 -0.059 0.000 2.234 71 D HA -0.035 4.623 4.640 0.030 0.000 0.205 71 D C 1.389 177.717 176.300 0.045 0.000 0.962 71 D CA 1.034 55.044 54.000 0.016 0.000 0.855 71 D CB 0.141 40.936 40.800 -0.009 0.000 0.951 71 D HN 0.369 nan 8.370 nan 0.000 0.500 72 K N -0.411 119.944 120.400 -0.076 0.000 2.348 72 K HA 0.115 4.454 4.320 0.030 0.000 0.194 72 K C 1.677 178.168 176.600 -0.183 0.000 1.052 72 K CA -0.259 55.943 56.287 -0.143 0.000 1.004 72 K CB 0.430 32.836 32.500 -0.157 0.000 0.873 72 K HN -0.093 nan 8.250 nan 0.000 0.523 73 L N 2.111 123.247 121.223 -0.145 0.000 2.042 73 L HA -0.219 4.139 4.340 0.030 0.000 0.210 73 L C 2.459 179.290 176.870 -0.065 0.000 1.076 73 L CA 1.869 56.617 54.840 -0.152 0.000 0.749 73 L CB -0.637 41.322 42.059 -0.166 0.000 0.893 73 L HN 0.405 nan 8.230 nan 0.000 0.432 74 H N -1.309 117.728 119.070 -0.054 0.000 2.545 74 H HA -0.108 4.466 4.556 0.030 0.000 0.282 74 H C 1.407 176.724 175.328 -0.019 0.000 1.020 74 H CA 1.264 57.298 56.048 -0.023 0.000 1.243 74 H CB -0.196 29.556 29.762 -0.016 0.000 1.377 74 H HN 0.549 nan 8.280 nan 0.000 0.581 75 Q N 0.708 120.176 119.800 -0.553 0.000 2.408 75 Q HA 0.275 4.633 4.340 0.030 0.000 0.205 75 Q C 0.412 176.308 176.000 -0.173 0.000 0.919 75 Q CA -0.185 55.382 55.803 -0.393 0.000 0.932 75 Q CB 0.783 29.265 28.738 -0.427 0.000 1.058 75 Q HN 0.375 nan 8.270 nan 0.000 0.517 76 L N 2.034 123.183 121.223 -0.122 0.000 2.349 76 L HA 0.146 4.504 4.340 0.030 0.000 0.275 76 L C 0.660 177.516 176.870 -0.023 0.000 1.115 76 L CA -0.604 54.202 54.840 -0.056 0.000 0.820 76 L CB 0.887 42.933 42.059 -0.022 0.000 1.135 76 L HN 0.098 nan 8.230 nan 0.000 0.445 77 S N 2.821 118.511 115.700 -0.018 0.000 2.608 77 S HA 0.247 4.735 4.470 0.030 0.000 0.261 77 S C 1.117 175.720 174.600 0.004 0.000 1.314 77 S CA -0.756 57.440 58.200 -0.007 0.000 0.992 77 S CB 0.887 64.079 63.200 -0.013 0.000 0.935 77 S HN 0.573 nan 8.310 nan 0.000 0.564 78 L N 0.219 121.442 121.223 0.000 0.000 2.141 78 L HA -0.070 4.288 4.340 0.030 0.000 0.209 78 L C 2.494 179.346 176.870 -0.031 0.000 1.094 78 L CA 1.746 56.579 54.840 -0.011 0.000 0.763 78 L CB -0.803 41.243 42.059 -0.021 0.000 0.908 78 L HN 0.844 nan 8.230 nan 0.000 0.437 79 D N 0.320 120.701 120.400 -0.031 0.000 2.117 79 D HA -0.222 4.436 4.640 0.030 0.000 0.197 79 D C 2.005 178.287 176.300 -0.030 0.000 0.987 79 D CA 1.412 55.388 54.000 -0.040 0.000 0.829 79 D CB 0.180 40.959 40.800 -0.035 0.000 0.961 79 D HN 0.288 nan 8.370 nan 0.000 0.460 80 E N -0.148 120.044 120.200 -0.014 0.000 2.051 80 E HA -0.162 4.206 4.350 0.030 0.000 0.192 80 E C 2.174 178.790 176.600 0.026 0.000 0.991 80 E CA 1.047 57.446 56.400 -0.002 0.000 0.799 80 E CB -0.203 29.494 29.700 -0.005 0.000 0.748 80 E HN 0.389 nan 8.360 nan 0.000 0.449 81 A N 1.379 124.230 122.820 0.053 0.000 1.902 81 A HA -0.094 4.244 4.320 0.030 0.000 0.217 81 A C 2.384 179.990 177.584 0.036 0.000 1.181 81 A CA 1.638 53.760 52.037 0.142 0.000 0.623 81 A CB -0.653 18.464 19.000 0.196 0.000 0.818 81 A HN 0.293 nan 8.150 nan 0.000 0.443 82 A N 0.177 122.968 122.820 -0.049 0.000 1.933 82 A HA -0.186 4.152 4.320 0.030 0.000 0.218 82 A C 1.957 179.479 177.584 -0.103 0.000 1.175 82 A CA 1.650 53.612 52.037 -0.125 0.000 0.628 82 A CB -0.584 18.325 19.000 -0.153 0.000 0.814 82 A HN 0.578 nan 8.150 nan 0.000 0.444 83 N N -0.119 118.544 118.700 -0.061 0.000 2.216 83 N HA -0.078 4.680 4.740 0.030 0.000 0.183 83 N C 1.618 177.111 175.510 -0.030 0.000 1.017 83 N CA 0.816 53.835 53.050 -0.051 0.000 0.861 83 N CB -0.288 38.176 38.487 -0.038 0.000 0.986 83 N HN 0.297 nan 8.380 nan 0.000 0.428 84 L N 1.701 122.927 121.223 0.006 0.000 1.994 84 L HA -0.056 4.302 4.340 0.030 0.000 0.208 84 L C 2.218 179.093 176.870 0.009 0.000 1.071 84 L CA 1.255 56.121 54.840 0.044 0.000 0.745 84 L CB -1.157 40.983 42.059 0.135 0.000 0.892 84 L HN 0.119 nan 8.230 nan 0.000 0.431 85 L N -0.437 120.752 121.223 -0.058 0.000 2.042 85 L HA -0.205 4.153 4.340 0.030 0.000 0.210 85 L C 2.638 179.437 176.870 -0.119 0.000 1.076 85 L CA 1.351 56.095 54.840 -0.160 0.000 0.749 85 L CB -0.710 41.171 42.059 -0.297 0.000 0.893 85 L HN 0.288 nan 8.230 nan 0.000 0.432 86 A N -0.388 122.364 122.820 -0.113 0.000 2.067 86 A HA -0.167 4.171 4.320 0.030 0.000 0.219 86 A C 2.465 180.011 177.584 -0.063 0.000 1.158 86 A CA 1.625 53.599 52.037 -0.104 0.000 0.661 86 A CB -0.527 18.406 19.000 -0.111 0.000 0.801 86 A HN 0.523 nan 8.150 nan 0.000 0.452 87 S N -1.384 114.289 115.700 -0.044 0.000 2.489 87 S HA 0.031 4.519 4.470 0.030 0.000 0.228 87 S C 0.250 174.841 174.600 -0.016 0.000 0.995 87 S CA 0.790 58.976 58.200 -0.023 0.000 0.934 87 S CB -0.010 63.184 63.200 -0.011 0.000 0.771 87 S HN 0.425 nan 8.310 nan 0.000 0.522 88 D N 0.345 120.732 120.400 -0.022 0.000 2.354 88 D HA 0.428 5.086 4.640 0.030 0.000 0.230 88 D C 0.304 176.581 176.300 -0.039 0.000 1.361 88 D CA -0.159 53.830 54.000 -0.018 0.000 0.992 88 D CB 0.913 41.715 40.800 0.002 0.000 1.409 88 D HN 0.203 nan 8.370 nan 0.000 0.573 92 I N 1.548 122.070 120.570 -0.080 0.000 2.396 92 I HA 0.253 4.441 4.170 0.030 0.000 0.292 92 I C 0.491 176.571 176.117 -0.062 0.000 0.999 92 I CA -0.615 60.617 61.300 -0.114 0.000 1.310 92 I CB 1.088 39.026 38.000 -0.104 0.000 1.404 92 I HN 0.020 nan 8.210 nan 0.000 0.496 93 K N 6.545 126.918 120.400 -0.044 0.000 2.436 93 K HA 0.171 4.509 4.320 0.030 0.000 0.275 93 K C -0.382 176.196 176.600 -0.036 0.000 0.999 93 K CA 0.218 56.483 56.287 -0.036 0.000 0.980 93 K CB 0.552 33.023 32.500 -0.048 0.000 0.919 93 K HN 0.711 nan 8.250 nan 0.000 0.484 94 R N 3.106 123.593 120.500 -0.023 0.000 2.774 94 R HA 0.567 4.925 4.340 0.030 0.000 0.272 94 R C -2.754 173.554 176.300 0.013 0.000 1.000 94 R CA -2.130 53.961 56.100 -0.014 0.000 0.906 94 R CB 1.280 31.572 30.300 -0.014 0.000 1.227 94 R HN 0.386 nan 8.270 nan 0.000 0.468 95 P HA 0.173 nan 4.420 nan 0.000 0.273 95 P C -0.777 176.543 177.300 0.033 0.000 1.250 95 P CA -0.397 62.679 63.100 -0.039 0.000 0.793 95 P CB 0.808 32.504 31.700 -0.007 0.000 1.011 96 L N 0.485 121.721 121.223 0.021 0.000 2.365 96 L HA 0.516 4.874 4.340 0.030 0.000 0.273 96 L C -0.227 176.743 176.870 0.168 0.000 1.000 96 L CA -1.080 53.800 54.840 0.067 0.000 0.819 96 L CB 1.836 43.906 42.059 0.019 0.000 1.284 96 L HN 0.210 nan 8.230 nan 0.000 0.418 97 L N 3.572 124.874 121.223 0.132 0.000 2.333 97 L HA 0.707 5.065 4.340 0.030 0.000 0.280 97 L C -0.872 176.014 176.870 0.026 0.000 1.004 97 L CA -0.289 54.619 54.840 0.113 0.000 0.820 97 L CB 1.868 43.887 42.059 -0.066 0.000 1.247 97 L HN 0.285 nan 8.230 nan 0.000 0.416 98 V N 4.678 124.635 119.914 0.071 0.000 2.656 98 V HA 0.531 4.669 4.120 0.030 0.000 0.307 98 V C -0.553 175.556 176.094 0.025 0.000 1.051 98 V CA -0.879 61.447 62.300 0.043 0.000 0.893 98 V CB 1.897 33.843 31.823 0.206 0.000 0.999 98 V HN 0.706 nan 8.190 nan 0.000 0.426 99 K N 3.094 123.471 120.400 -0.038 0.000 2.450 99 K HA 0.438 4.776 4.320 0.030 0.000 0.257 99 K C 0.032 176.591 176.600 -0.069 0.000 0.953 99 K CA -0.352 55.849 56.287 -0.142 0.000 0.844 99 K CB 0.840 33.119 32.500 -0.369 0.000 1.103 99 K HN 0.799 nan 8.250 nan 0.000 0.429 100 E N 2.695 122.869 120.200 -0.043 0.000 2.269 100 E HA -0.284 4.084 4.350 0.030 0.000 0.223 100 E C 0.504 177.142 176.600 0.063 0.000 1.244 100 E CA 0.659 57.056 56.400 -0.005 0.000 0.713 100 E CB -1.458 28.217 29.700 -0.042 0.000 1.178 100 E HN 1.183 nan 8.360 nan 0.000 0.370 101 G N -0.578 108.304 108.800 0.136 0.000 2.205 101 G HA2 -0.329 3.649 3.960 0.030 0.000 0.261 101 G HA3 -0.329 3.649 3.960 0.030 0.000 0.261 101 G C 0.135 175.270 174.900 0.392 0.000 0.980 101 G CA 0.617 45.866 45.100 0.248 0.000 0.632 101 G HN 0.129 nan 8.290 nan 0.000 0.533 102 K N 0.357 120.892 120.400 0.225 0.000 2.185 102 K HA 0.564 4.902 4.320 0.030 0.000 0.269 102 K C -0.009 176.566 176.600 -0.042 0.000 0.987 102 K CA -1.145 55.245 56.287 0.171 0.000 0.865 102 K CB 2.178 34.726 32.500 0.079 0.000 1.090 102 K HN 0.257 nan 8.250 nan 0.000 0.450 103 I N 3.410 123.761 120.570 -0.364 0.000 2.598 103 I HA -0.109 4.079 4.170 0.030 0.000 0.284 103 I C 0.853 176.847 176.117 -0.206 0.000 1.140 103 I CA 0.483 61.425 61.300 -0.597 0.000 1.420 103 I CB 0.858 38.281 38.000 -0.963 0.000 1.387 103 I HN 0.459 nan 8.210 nan 0.000 0.553 104 V N 6.473 126.318 119.914 -0.116 0.000 3.484 104 V HA 0.343 4.481 4.120 0.030 0.000 0.252 104 V C 0.207 176.321 176.094 0.033 0.000 1.282 104 V CA 0.622 62.942 62.300 0.034 0.000 1.104 104 V CB -0.031 31.922 31.823 0.217 0.000 0.868 104 V HN 0.866 nan 8.190 nan 0.000 0.457 105 Q N 0.461 120.259 119.800 -0.002 0.000 2.313 105 Q HA 0.478 4.837 4.340 0.030 0.000 0.260 105 Q C -1.831 174.175 176.000 0.009 0.000 0.972 105 Q CA -0.484 55.348 55.803 0.048 0.000 0.886 105 Q CB 2.209 31.074 28.738 0.210 0.000 1.373 105 Q HN 0.506 nan 8.270 nan 0.000 0.416 106 I N 3.389 123.922 120.570 -0.063 0.000 2.359 106 I HA 0.685 4.874 4.170 0.030 0.000 0.294 106 I C 0.858 176.972 176.117 -0.005 0.000 0.987 106 I CA 0.067 61.305 61.300 -0.103 0.000 1.225 106 I CB 1.474 39.297 38.000 -0.295 0.000 1.366 106 I HN 0.951 nan 8.210 nan 0.000 0.466 107 G N 4.680 113.508 108.800 0.046 0.000 2.697 107 G HA2 -0.332 3.646 3.960 0.030 0.000 0.240 107 G HA3 -0.332 3.646 3.960 0.030 0.000 0.240 107 G C -0.885 174.138 174.900 0.205 0.000 1.346 107 G CA -0.063 45.090 45.100 0.089 0.000 0.887 107 G HN 0.701 nan 8.290 nan 0.000 0.569 108 Y N 0.871 121.155 120.300 -0.028 0.000 2.558 108 Y HA 0.525 5.091 4.550 0.028 0.000 0.316 108 Y C 1.736 177.582 175.900 -0.090 0.000 0.967 108 Y CA -0.443 57.602 58.100 -0.091 0.000 1.126 108 Y CB 0.064 38.446 38.460 -0.131 0.000 1.155 108 Y HN 0.502 nan 8.280 nan 0.000 0.628 109 R N -0.275 120.120 120.500 -0.175 0.000 2.200 109 R HA 0.108 4.466 4.340 0.030 0.000 0.208 109 R C 0.257 176.386 176.300 -0.286 0.000 1.033 109 R CA 1.250 57.235 56.100 -0.192 0.000 1.000 109 R CB 0.286 30.523 30.300 -0.106 0.000 0.906 109 R HN 0.430 nan 8.270 nan 0.000 0.462 110 T N -2.670 111.665 114.554 -0.366 0.000 2.903 110 T HA 0.656 5.024 4.350 0.030 0.000 0.299 110 T C -0.461 173.945 174.700 -0.490 0.000 1.093 110 T CA -1.046 60.855 62.100 -0.331 0.000 1.002 110 T CB 2.218 70.989 68.868 -0.163 0.000 1.127 110 T HN 0.072 nan 8.240 nan 0.000 0.488 111 A N 1.368 123.959 122.820 -0.382 0.000 2.462 111 A HA 0.438 4.776 4.320 0.030 0.000 0.243 111 A C 0.716 178.264 177.584 -0.060 0.000 1.076 111 A CA -0.402 51.450 52.037 -0.308 0.000 0.773 111 A CB -0.417 18.472 19.000 -0.185 0.000 1.010 111 A HN 0.866 nan 8.150 nan 0.000 0.493 112 Y N 0.552 120.849 120.300 -0.005 0.000 2.274 112 Y HA -0.167 4.404 4.550 0.035 0.000 0.290 112 Y C 2.238 178.099 175.900 -0.065 0.000 1.145 112 Y CA 1.637 59.741 58.100 0.006 0.000 1.203 112 Y CB -0.555 37.920 38.460 0.025 0.000 0.984 112 Y HN 0.925 nan 8.280 nan 0.000 0.533 113 E N 0.304 120.492 120.200 -0.021 0.000 2.160 113 E HA -0.221 4.147 4.350 0.030 0.000 0.195 113 E C 1.194 177.824 176.600 0.049 0.000 0.991 113 E CA 1.356 57.727 56.400 -0.048 0.000 0.810 113 E CB 0.015 29.647 29.700 -0.114 0.000 0.742 113 E HN 0.379 nan 8.360 nan 0.000 0.466 114 D N 0.414 120.816 120.400 0.004 0.000 2.221 114 D HA -0.174 4.484 4.640 0.030 0.000 0.204 114 D C 1.877 178.144 176.300 -0.056 0.000 0.982 114 D CA 0.701 54.689 54.000 -0.020 0.000 0.857 114 D CB -0.164 40.614 40.800 -0.035 0.000 0.934 114 D HN 0.322 nan 8.370 nan 0.000 0.475 115 L N 0.030 121.182 121.223 -0.118 0.000 2.191 115 L HA -0.138 4.220 4.340 0.030 0.000 0.212 115 L C 0.555 177.153 176.870 -0.453 0.000 1.103 115 L CA 0.631 55.228 54.840 -0.404 0.000 0.769 115 L CB -0.355 41.182 42.059 -0.870 0.000 0.908 115 L HN 0.004 nan 8.230 nan 0.000 0.438 116 D N -1.456 118.820 120.400 -0.206 0.000 2.739 116 D HA -0.202 4.456 4.640 0.030 0.000 0.240 116 D C -0.134 176.155 176.300 -0.019 0.000 1.114 116 D CA 0.268 54.249 54.000 -0.031 0.000 0.695 116 D CB -0.995 39.804 40.800 -0.003 0.000 1.078 116 D HN -0.041 nan 8.370 nan 0.000 0.434 117 F N 0.000 119.865 119.950 -0.142 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 57.770 58.000 -0.383 0.000 1.383 117 F CB 0.000 38.520 39.000 -0.801 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574