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 2hv8_1_A DATA FIRST_RESID 7 DATA SEQUENCE EYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLESKSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGLERYRAI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIMLVGNKS DLRHLRAVPT DEARAFAEKN GLSFIETSAL DATA SEQUENCE DSTNVEAAFQ TILTEIYRI 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.634 176.600 0.056 0.000 1.382 7 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 7 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 8 Y N -1.231 119.033 120.300 -0.059 0.000 2.609 8 Y HA 0.766 5.326 4.550 0.016 0.000 0.336 8 Y C -0.011 175.814 175.900 -0.125 0.000 1.129 8 Y CA -1.042 57.012 58.100 -0.076 0.000 1.040 8 Y CB 1.540 39.961 38.460 -0.065 0.000 1.310 8 Y HN 0.389 nan 8.280 nan 0.000 0.460 9 D N 0.214 120.632 120.400 0.030 0.000 2.262 9 D HA 0.069 4.718 4.640 0.015 0.000 0.212 9 D C -0.720 175.310 176.300 -0.449 0.000 0.964 9 D CA 1.475 55.329 54.000 -0.243 0.000 0.875 9 D CB 0.419 41.127 40.800 -0.154 0.000 0.996 9 D HN 0.498 nan 8.370 nan 0.000 0.497 10 Y N -0.323 120.070 120.300 0.156 0.000 2.534 10 Y HA 0.407 4.966 4.550 0.015 0.000 0.345 10 Y C -0.825 174.925 175.900 -0.250 0.000 1.031 10 Y CA -1.147 56.932 58.100 -0.035 0.000 1.022 10 Y CB 2.050 40.317 38.460 -0.321 0.000 1.292 10 Y HN -0.277 nan 8.280 nan 0.000 0.459 11 L N 3.946 125.130 121.223 -0.065 0.000 2.298 11 L HA 0.595 4.944 4.340 0.015 0.000 0.284 11 L C -1.830 175.068 176.870 0.048 0.000 1.013 11 L CA -0.486 54.218 54.840 -0.227 0.000 0.824 11 L CB 0.134 42.046 42.059 -0.244 0.000 1.221 11 L HN 0.532 nan 8.230 nan 0.000 0.418 12 F N 4.628 124.611 119.950 0.055 0.000 2.402 12 F HA 0.398 4.934 4.527 0.014 0.000 0.355 12 F C 0.377 176.213 175.800 0.059 0.000 1.123 12 F CA -1.072 56.968 58.000 0.068 0.000 1.021 12 F CB 1.489 40.541 39.000 0.088 0.000 1.160 12 F HN 0.398 nan 8.300 nan 0.000 0.451 13 K N 4.240 124.775 120.400 0.225 0.000 2.316 13 K HA 0.474 4.803 4.320 0.015 0.000 0.289 13 K C -1.285 175.368 176.600 0.089 0.000 1.070 13 K CA -0.242 56.123 56.287 0.131 0.000 0.928 13 K CB 0.888 33.365 32.500 -0.038 0.000 1.039 13 K HN 0.471 nan 8.250 nan 0.000 0.480 14 V N 5.641 125.649 119.914 0.157 0.000 2.540 14 V HA 0.292 4.422 4.120 0.015 0.000 0.302 14 V C -0.342 175.810 176.094 0.097 0.000 1.035 14 V CA -0.995 61.366 62.300 0.101 0.000 0.873 14 V CB 1.551 33.458 31.823 0.140 0.000 0.992 14 V HN 0.647 nan 8.190 nan 0.000 0.428 15 V N 3.533 123.436 119.914 -0.019 0.000 2.532 15 V HA 0.696 4.826 4.120 0.015 0.000 0.295 15 V C -0.446 175.677 176.094 0.049 0.000 1.041 15 V CA -0.789 61.467 62.300 -0.075 0.000 0.926 15 V CB 1.582 33.146 31.823 -0.431 0.000 0.992 15 V HN 0.654 nan 8.190 nan 0.000 0.457 16 L N 5.724 127.031 121.223 0.140 0.000 2.275 16 L HA 0.687 5.036 4.340 0.015 0.000 0.288 16 L C -0.002 176.899 176.870 0.053 0.000 1.046 16 L CA -0.255 54.636 54.840 0.085 0.000 0.805 16 L CB 1.246 43.370 42.059 0.109 0.000 1.193 16 L HN 0.830 nan 8.230 nan 0.000 0.426 17 I N -0.149 120.352 120.570 -0.115 0.000 3.174 17 I HA 1.070 5.250 4.170 0.015 0.000 0.313 17 I C -0.087 175.584 176.117 -0.744 0.000 1.155 17 I CA -0.741 60.309 61.300 -0.416 0.000 0.977 17 I CB 2.489 40.324 38.000 -0.275 0.000 1.248 17 I HN 0.613 nan 8.210 nan 0.000 0.453 18 G N 1.649 109.500 108.800 -1.581 0.000 2.334 18 G HA2 0.061 4.030 3.960 0.015 0.000 0.566 18 G HA3 0.061 4.030 3.960 0.015 0.000 0.566 18 G C -1.735 172.878 174.900 -0.478 0.000 1.413 18 G CA -0.953 43.416 45.100 -1.218 0.000 0.993 18 G HN 0.827 nan 8.290 nan 0.000 0.642 19 D N 0.442 120.911 120.400 0.115 0.000 2.443 19 D HA 0.389 5.038 4.640 0.015 0.000 0.234 19 D C 1.243 177.635 176.300 0.154 0.000 1.172 19 D CA 0.711 54.911 54.000 0.333 0.000 0.878 19 D CB 0.618 41.604 40.800 0.309 0.000 1.204 19 D HN 0.501 nan 8.370 nan 0.000 0.453 20 S N 0.477 116.275 115.700 0.163 0.000 2.558 20 S HA 0.333 4.812 4.470 0.015 0.000 0.293 20 S C 1.510 176.155 174.600 0.076 0.000 1.292 20 S CA 0.501 58.757 58.200 0.093 0.000 1.063 20 S CB 0.627 63.878 63.200 0.086 0.000 0.831 20 S HN 0.720 nan 8.310 nan 0.000 0.499 21 G N 0.776 109.606 108.800 0.049 0.000 2.199 21 G HA2 -0.323 3.647 3.960 0.015 0.000 0.254 21 G HA3 -0.323 3.647 3.960 0.015 0.000 0.254 21 G C 0.801 175.730 174.900 0.047 0.000 0.982 21 G CA 0.370 45.497 45.100 0.045 0.000 0.632 21 G HN 1.399 nan 8.290 nan 0.000 0.529 22 V N -1.851 118.089 119.914 0.042 0.000 2.970 22 V HA 0.494 4.624 4.120 0.015 0.000 0.260 22 V C 1.960 178.065 176.094 0.018 0.000 1.100 22 V CA 1.918 64.238 62.300 0.033 0.000 1.122 22 V CB -0.258 31.580 31.823 0.024 0.000 0.721 22 V HN 2.309 nan 8.190 nan 0.000 0.483 23 G N -0.038 108.777 108.800 0.025 0.000 2.148 23 G HA2 -0.203 3.767 3.960 0.015 0.000 0.157 23 G HA3 -0.203 3.767 3.960 0.015 0.000 0.157 23 G C 0.555 175.483 174.900 0.046 0.000 1.012 23 G CA 0.264 45.393 45.100 0.049 0.000 0.677 23 G HN 0.472 nan 8.290 nan 0.000 0.506 24 K N 0.571 120.983 120.400 0.019 0.000 2.020 24 K HA -0.095 4.234 4.320 0.015 0.000 0.212 24 K C 2.576 179.218 176.600 0.070 0.000 1.050 24 K CA 1.850 58.156 56.287 0.031 0.000 0.929 24 K CB -0.272 32.229 32.500 0.001 0.000 0.714 24 K HN 0.311 nan 8.250 nan 0.000 0.443 25 S N 1.104 116.830 115.700 0.044 0.000 2.383 25 S HA -0.098 4.382 4.470 0.015 0.000 0.227 25 S C 1.576 176.204 174.600 0.047 0.000 1.026 25 S CA 1.402 59.624 58.200 0.037 0.000 0.981 25 S CB -0.280 62.919 63.200 -0.002 0.000 0.818 25 S HN 0.338 nan 8.310 nan 0.000 0.472 26 N N 1.001 119.735 118.700 0.056 0.000 2.331 26 N HA 0.138 4.888 4.740 0.015 0.000 0.180 26 N C 1.518 177.148 175.510 0.200 0.000 1.019 26 N CA 0.477 53.597 53.050 0.117 0.000 0.881 26 N CB -0.167 38.415 38.487 0.160 0.000 0.972 26 N HN 0.258 nan 8.380 nan 0.000 0.435 27 L N 0.023 121.358 121.223 0.188 0.000 2.056 27 L HA -0.123 4.226 4.340 0.015 0.000 0.207 27 L C 2.114 179.157 176.870 0.290 0.000 1.078 27 L CA 0.592 55.585 54.840 0.256 0.000 0.749 27 L CB -0.347 41.852 42.059 0.234 0.000 0.901 27 L HN 0.255 nan 8.230 nan 0.000 0.433 28 L N -0.066 121.292 121.223 0.225 0.000 1.989 28 L HA -0.235 4.114 4.340 0.015 0.000 0.211 28 L C 2.823 179.744 176.870 0.085 0.000 1.071 28 L CA 2.374 57.313 54.840 0.165 0.000 0.749 28 L CB -0.658 41.476 42.059 0.125 0.000 0.890 28 L HN 0.385 nan 8.230 nan 0.000 0.431 29 S N -0.973 114.768 115.700 0.069 0.000 2.382 29 S HA -0.237 4.242 4.470 0.015 0.000 0.228 29 S C 2.187 176.815 174.600 0.046 0.000 1.027 29 S CA 0.982 59.200 58.200 0.031 0.000 0.991 29 S CB -0.598 62.613 63.200 0.017 0.000 0.823 29 S HN 0.475 nan 8.310 nan 0.000 0.469 30 R N 0.990 121.556 120.500 0.110 0.000 2.073 30 R HA 0.057 4.406 4.340 0.015 0.000 0.234 30 R C 1.913 178.249 176.300 0.060 0.000 1.134 30 R CA 1.654 57.820 56.100 0.110 0.000 0.952 30 R CB -1.391 29.006 30.300 0.162 0.000 0.850 30 R HN 0.482 nan 8.270 nan 0.000 0.433 31 F N 0.650 120.513 119.950 -0.145 0.000 2.146 31 F HA -0.116 4.419 4.527 0.014 0.000 0.298 31 F C 2.029 177.669 175.800 -0.267 0.000 1.096 31 F CA 2.189 59.989 58.000 -0.333 0.000 1.275 31 F CB -0.614 37.818 39.000 -0.947 0.000 1.008 31 F HN 0.261 nan 8.300 nan 0.000 0.480 32 T N -2.959 111.420 114.554 -0.292 0.000 3.037 32 T HA 0.177 4.536 4.350 0.015 0.000 0.252 32 T C 1.740 176.303 174.700 -0.228 0.000 1.073 32 T CA 0.315 62.212 62.100 -0.338 0.000 1.091 32 T CB -0.051 68.707 68.868 -0.183 0.000 0.935 32 T HN 0.307 nan 8.240 nan 0.000 0.488 33 R N 0.509 120.920 120.500 -0.148 0.000 2.544 33 R HA 0.355 4.704 4.340 0.015 0.000 0.303 33 R C 0.353 176.609 176.300 -0.074 0.000 0.939 33 R CA 0.091 56.129 56.100 -0.104 0.000 1.102 33 R CB 0.113 30.368 30.300 -0.075 0.000 1.440 33 R HN 0.439 nan 8.270 nan 0.000 0.532 34 N N 1.736 120.397 118.700 -0.065 0.000 2.740 34 N HA -0.191 4.558 4.740 0.015 0.000 0.248 34 N C -1.274 174.245 175.510 0.014 0.000 1.062 34 N CA 0.527 53.562 53.050 -0.025 0.000 0.704 34 N CB -0.235 38.227 38.487 -0.043 0.000 0.968 34 N HN 0.373 nan 8.380 nan 0.000 0.547 35 E N 0.033 120.256 120.200 0.037 0.000 2.288 35 E HA 0.574 4.933 4.350 0.015 0.000 0.268 35 E C -1.367 175.327 176.600 0.156 0.000 0.885 35 E CA -0.688 55.752 56.400 0.067 0.000 0.767 35 E CB 1.670 31.379 29.700 0.015 0.000 1.220 35 E HN 0.236 nan 8.360 nan 0.000 0.427 36 F N 1.915 121.860 119.950 -0.009 0.000 2.591 36 F HA 0.387 4.925 4.527 0.018 0.000 0.309 36 F C -1.527 174.271 175.800 -0.004 0.000 1.098 36 F CA -0.559 57.440 58.000 -0.002 0.000 0.937 36 F CB 1.646 40.647 39.000 0.003 0.000 1.250 36 F HN 0.378 nan 8.300 nan 0.000 0.447 37 N N 6.361 124.567 118.700 -0.823 0.000 2.491 37 N HA 0.311 5.060 4.740 0.015 0.000 0.274 37 N C 0.299 175.323 175.510 -0.810 0.000 1.023 37 N CA -0.526 52.179 53.050 -0.574 0.000 0.902 37 N CB 1.367 39.670 38.487 -0.308 0.000 1.267 37 N HN 0.851 nan 8.380 nan 0.000 0.503 38 L N 2.592 123.552 121.223 -0.439 0.000 2.191 38 L HA -0.120 4.229 4.340 0.015 0.000 0.212 38 L C 2.200 178.988 176.870 -0.136 0.000 1.103 38 L CA 1.719 56.456 54.840 -0.173 0.000 0.769 38 L CB -0.142 41.958 42.059 0.067 0.000 0.908 38 L HN 0.721 nan 8.230 nan 0.000 0.438 39 E N -0.226 119.888 120.200 -0.142 0.000 2.501 39 E HA 0.146 4.505 4.350 0.015 0.000 0.200 39 E C 0.834 177.373 176.600 -0.101 0.000 1.016 39 E CA 0.392 56.739 56.400 -0.089 0.000 0.921 39 E CB -0.300 29.365 29.700 -0.058 0.000 1.034 39 E HN 0.474 nan 8.360 nan 0.000 0.468 40 S N 0.565 116.173 115.700 -0.153 0.000 2.552 40 S HA 0.268 4.747 4.470 0.015 0.000 0.289 40 S C 0.195 174.748 174.600 -0.077 0.000 1.304 40 S CA -0.256 57.868 58.200 -0.127 0.000 1.063 40 S CB 0.784 63.883 63.200 -0.170 0.000 0.848 40 S HN 0.399 nan 8.310 nan 0.000 0.499 41 K N 1.372 121.737 120.400 -0.057 0.000 2.211 41 K HA 0.454 4.783 4.320 0.015 0.000 0.237 41 K C 0.273 176.856 176.600 -0.028 0.000 1.002 41 K CA -0.733 55.533 56.287 -0.035 0.000 0.885 41 K CB 1.185 33.668 32.500 -0.029 0.000 1.136 41 K HN 0.867 nan 8.250 nan 0.000 0.448 42 S N 0.236 115.927 115.700 -0.016 0.000 2.558 42 S HA -0.017 4.462 4.470 0.015 0.000 0.291 42 S C 0.024 174.616 174.600 -0.014 0.000 1.306 42 S CA -0.419 57.775 58.200 -0.009 0.000 1.056 42 S CB 0.058 63.258 63.200 0.001 0.000 0.836 42 S HN 0.435 nan 8.310 nan 0.000 0.504 43 T N 4.213 118.759 114.554 -0.013 0.000 2.799 43 T HA 0.231 4.590 4.350 0.015 0.000 0.296 43 T C 1.420 176.111 174.700 -0.016 0.000 0.947 43 T CA -0.310 61.781 62.100 -0.016 0.000 1.141 43 T CB 0.119 68.980 68.868 -0.012 0.000 0.891 43 T HN 0.617 nan 8.240 nan 0.000 0.533 44 I N 1.745 122.306 120.570 -0.015 0.000 2.400 44 I HA 0.140 4.320 4.170 0.015 0.000 0.248 44 I C 1.865 177.975 176.117 -0.012 0.000 1.109 44 I CA 0.645 61.937 61.300 -0.013 0.000 1.425 44 I CB -0.177 37.816 38.000 -0.012 0.000 1.094 44 I HN 0.709 nan 8.210 nan 0.000 0.425 45 G N 0.041 108.838 108.800 -0.006 0.000 3.099 45 G HA2 0.573 4.543 3.960 0.015 0.000 0.151 45 G HA3 0.573 4.543 3.960 0.015 0.000 0.151 45 G C -0.946 173.970 174.900 0.025 0.000 1.265 45 G CA -0.110 44.995 45.100 0.008 0.000 0.981 45 G HN -0.115 nan 8.290 nan 0.000 0.601 46 V N 1.089 121.047 119.914 0.074 0.000 2.638 46 V HA 0.553 4.682 4.120 0.015 0.000 0.306 46 V C -0.679 175.495 176.094 0.133 0.000 1.052 46 V CA -0.614 61.787 62.300 0.169 0.000 0.885 46 V CB 1.333 33.339 31.823 0.305 0.000 0.999 46 V HN 0.952 nan 8.190 nan 0.000 0.424 47 E N 4.391 124.653 120.200 0.103 0.000 2.429 47 E HA 0.808 5.168 4.350 0.015 0.000 0.276 47 E C -1.581 174.919 176.600 -0.167 0.000 0.953 47 E CA -0.841 55.505 56.400 -0.089 0.000 0.787 47 E CB 3.087 32.708 29.700 -0.132 0.000 1.307 47 E HN 0.506 nan 8.360 nan 0.000 0.458 48 F N -0.905 118.726 119.950 -0.532 0.000 2.626 48 F HA 0.915 5.449 4.527 0.011 0.000 0.311 48 F C -1.538 174.038 175.800 -0.373 0.000 1.088 48 F CA -0.915 56.695 58.000 -0.650 0.000 0.949 48 F CB 1.709 39.792 39.000 -1.528 0.000 1.322 48 F HN 0.736 nan 8.300 nan 0.000 0.461 49 A N 0.993 123.752 122.820 -0.101 0.000 2.515 49 A HA 0.863 5.192 4.320 0.015 0.000 0.296 49 A C -0.737 176.875 177.584 0.047 0.000 1.094 49 A CA -0.327 51.643 52.037 -0.111 0.000 0.718 49 A CB 1.455 20.381 19.000 -0.124 0.000 1.307 49 A HN 1.276 nan 8.150 nan 0.000 0.408 50 T N -1.006 113.550 114.554 0.003 0.000 2.932 50 T HA 0.839 5.199 4.350 0.015 0.000 0.289 50 T C -0.417 174.239 174.700 -0.073 0.000 1.039 50 T CA -0.781 61.331 62.100 0.021 0.000 1.024 50 T CB 1.674 70.560 68.868 0.031 0.000 1.090 50 T HN 0.988 nan 8.240 nan 0.000 0.496 51 R N 0.597 121.056 120.500 -0.068 0.000 2.561 51 R HA 0.506 4.856 4.340 0.015 0.000 0.266 51 R C -1.590 174.667 176.300 -0.073 0.000 1.091 51 R CA -0.435 55.562 56.100 -0.171 0.000 0.927 51 R CB 1.928 31.932 30.300 -0.493 0.000 1.240 51 R HN 0.752 nan 8.270 nan 0.000 0.449 52 S N 4.748 120.402 115.700 -0.077 0.000 2.457 52 S HA 0.533 5.012 4.470 0.015 0.000 0.289 52 S C -0.119 174.470 174.600 -0.017 0.000 1.163 52 S CA -0.688 57.494 58.200 -0.029 0.000 1.078 52 S CB 0.619 63.811 63.200 -0.014 0.000 0.987 52 S HN 0.480 nan 8.310 nan 0.000 0.482 53 I N 0.017 120.602 120.570 0.025 0.000 3.002 53 I HA 0.611 4.790 4.170 0.015 0.000 0.310 53 I C -0.824 175.300 176.117 0.013 0.000 1.087 53 I CA -1.104 60.218 61.300 0.038 0.000 1.017 53 I CB 1.392 39.459 38.000 0.113 0.000 1.226 53 I HN 0.208 nan 8.210 nan 0.000 0.443 54 Q N 2.920 122.722 119.800 0.004 0.000 2.274 54 Q HA 0.546 4.895 4.340 0.015 0.000 0.256 54 Q C -1.072 174.900 176.000 -0.047 0.000 0.927 54 Q CA -0.516 55.272 55.803 -0.025 0.000 0.939 54 Q CB 2.246 30.975 28.738 -0.016 0.000 1.201 54 Q HN 0.595 nan 8.270 nan 0.000 0.426 55 V N 3.135 122.970 119.914 -0.131 0.000 2.525 55 V HA 0.141 4.270 4.120 0.015 0.000 0.299 55 V C -0.504 175.402 176.094 -0.313 0.000 1.034 55 V CA -0.843 61.333 62.300 -0.207 0.000 0.863 55 V CB 1.806 33.463 31.823 -0.276 0.000 0.999 55 V HN 0.780 nan 8.190 nan 0.000 0.423 56 D N 4.299 124.618 120.400 -0.134 0.000 2.686 56 D HA -0.193 4.457 4.640 0.015 0.000 0.235 56 D C 1.366 177.649 176.300 -0.028 0.000 1.160 56 D CA 1.892 55.868 54.000 -0.040 0.000 0.645 56 D CB -1.073 39.776 40.800 0.082 0.000 1.039 56 D HN 1.457 nan 8.370 nan 0.000 0.423 57 G N -1.511 107.269 108.800 -0.033 0.000 2.205 57 G HA2 -0.352 3.618 3.960 0.015 0.000 0.261 57 G HA3 -0.352 3.618 3.960 0.015 0.000 0.261 57 G C 0.358 175.253 174.900 -0.008 0.000 0.980 57 G CA 0.690 45.788 45.100 -0.004 0.000 0.632 57 G HN 0.396 nan 8.290 nan 0.000 0.533 58 K N 0.772 121.136 120.400 -0.060 0.000 2.156 58 K HA 0.591 4.920 4.320 0.015 0.000 0.254 58 K C -0.238 176.337 176.600 -0.041 0.000 0.950 58 K CA -0.385 55.892 56.287 -0.017 0.000 0.849 58 K CB 1.448 33.987 32.500 0.066 0.000 1.100 58 K HN 0.072 nan 8.250 nan 0.000 0.434 59 T N 3.152 117.716 114.554 0.017 0.000 2.723 59 T HA 0.314 4.673 4.350 0.015 0.000 0.297 59 T C 0.288 175.012 174.700 0.040 0.000 0.925 59 T CA -0.455 61.658 62.100 0.022 0.000 1.030 59 T CB 0.048 68.941 68.868 0.041 0.000 0.905 59 T HN 0.172 nan 8.240 nan 0.000 0.502 60 I N 3.841 124.399 120.570 -0.019 0.000 2.307 60 I HA 0.303 4.482 4.170 0.015 0.000 0.289 60 I C 0.496 176.566 176.117 -0.078 0.000 1.021 60 I CA -0.789 60.454 61.300 -0.095 0.000 1.224 60 I CB 1.058 38.994 38.000 -0.107 0.000 1.376 60 I HN 0.508 nan 8.210 nan 0.000 0.470 61 K N 5.623 125.921 120.400 -0.170 0.000 2.273 61 K HA 0.507 4.837 4.320 0.015 0.000 0.287 61 K C -0.107 176.422 176.600 -0.118 0.000 1.089 61 K CA -0.342 55.823 56.287 -0.203 0.000 0.909 61 K CB 0.654 32.842 32.500 -0.521 0.000 1.123 61 K HN 0.749 nan 8.250 nan 0.000 0.473 62 A N 4.520 127.362 122.820 0.037 0.000 2.362 62 A HA 0.117 4.447 4.320 0.015 0.000 0.276 62 A C -0.456 177.216 177.584 0.147 0.000 1.153 62 A CA -0.327 51.811 52.037 0.168 0.000 0.813 62 A CB 0.479 19.672 19.000 0.321 0.000 1.081 62 A HN 0.821 nan 8.150 nan 0.000 0.507 63 Q N 3.155 123.056 119.800 0.168 0.000 2.462 63 Q HA 0.389 4.739 4.340 0.015 0.000 0.247 63 Q C -1.174 174.994 176.000 0.281 0.000 1.044 63 Q CA -0.528 55.377 55.803 0.169 0.000 0.803 63 Q CB 0.486 29.282 28.738 0.096 0.000 1.190 63 Q HN 0.668 nan 8.270 nan 0.000 0.507 64 I N 3.635 124.356 120.570 0.252 0.000 2.304 64 I HA 0.263 4.442 4.170 0.015 0.000 0.291 64 I C -0.379 175.884 176.117 0.243 0.000 1.018 64 I CA -0.391 61.090 61.300 0.302 0.000 1.260 64 I CB -0.107 38.081 38.000 0.314 0.000 1.390 64 I HN 0.551 nan 8.210 nan 0.000 0.475 65 W N 4.827 126.184 121.300 0.095 0.000 2.448 65 W HA 0.495 5.159 4.660 0.006 0.000 0.339 65 W C 0.034 176.669 176.519 0.193 0.000 1.124 65 W CA -0.064 57.345 57.345 0.106 0.000 1.262 65 W CB 0.899 30.258 29.460 -0.168 0.000 1.251 65 W HN 0.388 nan 8.180 nan 0.000 0.597 66 D N 0.336 121.041 120.400 0.507 0.000 2.859 66 D HA 0.552 5.201 4.640 0.015 0.000 0.223 66 D C -1.269 175.198 176.300 0.280 0.000 1.218 66 D CA -0.201 54.009 54.000 0.351 0.000 0.850 66 D CB 2.058 42.964 40.800 0.176 0.000 1.656 66 D HN 0.203 nan 8.370 nan 0.000 0.484 67 T N 0.786 115.382 114.554 0.071 0.000 2.786 67 T HA 0.686 5.045 4.350 0.015 0.000 0.316 67 T C -1.217 173.419 174.700 -0.107 0.000 1.503 67 T CA -0.170 61.869 62.100 -0.102 0.000 1.019 67 T CB 0.911 69.536 68.868 -0.405 0.000 1.415 67 T HN 0.567 nan 8.240 nan 0.000 0.496 68 A N 0.710 123.482 122.820 -0.081 0.000 2.498 68 A HA 0.517 4.846 4.320 0.015 0.000 0.239 68 A C 1.235 178.811 177.584 -0.014 0.000 1.068 68 A CA 0.384 52.400 52.037 -0.034 0.000 0.766 68 A CB -0.241 18.750 19.000 -0.015 0.000 1.003 68 A HN 1.153 nan 8.150 nan 0.000 0.497 69 G N 2.210 111.039 108.800 0.048 0.000 3.471 69 G HA2 0.427 4.396 3.960 0.015 0.000 0.254 69 G HA3 0.427 4.396 3.960 0.015 0.000 0.254 69 G C 0.136 175.253 174.900 0.362 0.000 1.199 69 G CA -0.412 44.805 45.100 0.195 0.000 1.683 69 G HN 0.609 nan 8.290 nan 0.000 0.625 70 L N -0.209 121.139 121.223 0.207 0.000 2.426 70 L HA 0.184 4.533 4.340 0.015 0.000 0.271 70 L C 1.608 178.533 176.870 0.092 0.000 1.169 70 L CA -0.266 54.648 54.840 0.123 0.000 0.836 70 L CB 1.279 43.361 42.059 0.039 0.000 1.112 70 L HN 0.339 nan 8.230 nan 0.000 0.465 71 E N 2.787 122.992 120.200 0.007 0.000 2.230 71 E HA -0.067 4.293 4.350 0.015 0.000 0.192 71 E C 0.752 177.314 176.600 -0.063 0.000 0.987 71 E CA -0.102 56.233 56.400 -0.107 0.000 0.841 71 E CB 0.356 29.992 29.700 -0.105 0.000 0.783 71 E HN 0.591 nan 8.360 nan 0.000 0.481 72 R N 0.245 120.737 120.500 -0.014 0.000 2.811 72 R HA -0.106 4.244 4.340 0.015 0.000 0.265 72 R C -0.181 176.138 176.300 0.031 0.000 1.026 72 R CA -0.404 55.709 56.100 0.022 0.000 1.142 72 R CB -0.049 30.268 30.300 0.028 0.000 1.027 72 R HN 0.016 nan 8.270 nan 0.000 0.465 73 Y N 1.816 122.108 120.300 -0.012 0.000 2.712 73 Y HA 0.046 4.607 4.550 0.018 0.000 0.333 73 Y C -0.509 175.385 175.900 -0.009 0.000 1.225 73 Y CA 0.442 58.538 58.100 -0.007 0.000 1.499 73 Y CB 0.644 39.111 38.460 0.011 0.000 1.288 73 Y HN 0.553 nan 8.280 nan 0.000 0.575 74 R N 4.270 124.180 120.500 -0.983 0.000 2.686 74 R HA 0.566 4.915 4.340 0.015 0.000 0.283 74 R C 0.468 176.191 176.300 -0.962 0.000 0.978 74 R CA -0.337 55.301 56.100 -0.770 0.000 0.897 74 R CB 1.719 31.805 30.300 -0.356 0.000 1.192 74 R HN 0.786 nan 8.270 nan 0.000 0.457 75 A N 2.202 124.705 122.820 -0.529 0.000 2.076 75 A HA -0.157 4.172 4.320 0.015 0.000 0.220 75 A C 1.672 179.177 177.584 -0.132 0.000 1.160 75 A CA 1.619 53.525 52.037 -0.220 0.000 0.653 75 A CB -0.641 18.336 19.000 -0.039 0.000 0.801 75 A HN 0.690 nan 8.150 nan 0.000 0.455 76 I N -3.904 116.573 120.570 -0.155 0.000 3.419 76 I HA 0.076 4.255 4.170 0.015 0.000 0.286 76 I C 1.729 177.820 176.117 -0.043 0.000 1.268 76 I CA 1.247 62.510 61.300 -0.062 0.000 1.414 76 I CB -1.028 36.944 38.000 -0.047 0.000 1.074 76 I HN -0.054 nan 8.210 nan 0.000 0.457 77 T N 0.250 114.732 114.554 -0.119 0.000 2.622 77 T HA -0.223 4.136 4.350 0.015 0.000 0.266 77 T C 2.022 176.799 174.700 0.128 0.000 1.047 77 T CA 2.217 64.282 62.100 -0.058 0.000 1.159 77 T CB -0.488 68.240 68.868 -0.233 0.000 0.863 77 T HN 0.530 nan 8.240 nan 0.000 0.422 78 S N 0.996 116.768 115.700 0.120 0.000 2.359 78 S HA -0.118 4.361 4.470 0.015 0.000 0.224 78 S C 2.391 177.072 174.600 0.136 0.000 1.035 78 S CA 1.480 59.798 58.200 0.197 0.000 1.018 78 S CB -0.638 62.668 63.200 0.177 0.000 0.876 78 S HN 0.518 nan 8.310 nan 0.000 0.448 79 A N -0.249 122.615 122.820 0.073 0.000 1.972 79 A HA -0.046 4.284 4.320 0.015 0.000 0.219 79 A C 1.991 179.519 177.584 -0.093 0.000 1.169 79 A CA 1.625 53.662 52.037 0.001 0.000 0.635 79 A CB -1.057 17.955 19.000 0.019 0.000 0.810 79 A HN 0.756 nan 8.150 nan 0.000 0.446 80 Y N -0.834 119.352 120.300 -0.191 0.000 2.145 80 Y HA -0.248 4.311 4.550 0.014 0.000 0.286 80 Y C 1.979 177.610 175.900 -0.448 0.000 1.145 80 Y CA 1.990 59.877 58.100 -0.355 0.000 1.148 80 Y CB -0.454 37.801 38.460 -0.343 0.000 0.981 80 Y HN 0.409 nan 8.280 nan 0.000 0.507 81 Y N -0.014 120.222 120.300 -0.107 0.000 2.519 81 Y HA 0.047 4.609 4.550 0.019 0.000 0.287 81 Y C 1.234 177.017 175.900 -0.195 0.000 1.128 81 Y CA 0.381 58.389 58.100 -0.154 0.000 1.282 81 Y CB -0.217 38.264 38.460 0.034 0.000 1.027 81 Y HN -0.166 nan 8.280 nan 0.000 0.551 82 R N 0.771 121.230 120.500 -0.068 0.000 2.480 82 R HA 0.100 4.449 4.340 0.015 0.000 0.303 82 R C 1.157 177.356 176.300 -0.169 0.000 0.985 82 R CA 1.127 57.175 56.100 -0.087 0.000 1.051 82 R CB -0.326 29.923 30.300 -0.085 0.000 0.935 82 R HN 0.555 nan 8.270 nan 0.000 0.410 83 G N 2.231 110.974 108.800 -0.094 0.000 2.184 83 G HA2 -0.345 3.624 3.960 0.015 0.000 0.264 83 G HA3 -0.345 3.624 3.960 0.015 0.000 0.264 83 G C 0.123 174.962 174.900 -0.101 0.000 0.975 83 G CA 0.141 45.187 45.100 -0.089 0.000 0.642 83 G HN 0.919 nan 8.290 nan 0.000 0.536 84 A N 0.025 122.769 122.820 -0.127 0.000 2.450 84 A HA 0.657 4.986 4.320 0.015 0.000 0.255 84 A C 1.560 179.111 177.584 -0.055 0.000 1.096 84 A CA 0.670 52.638 52.037 -0.114 0.000 0.778 84 A CB 0.806 19.728 19.000 -0.130 0.000 1.031 84 A HN 1.572 nan 8.150 nan 0.000 0.494 85 V N 0.861 120.739 119.914 -0.060 0.000 3.661 85 V HA 0.530 4.659 4.120 0.015 0.000 0.271 85 V C 0.794 176.824 176.094 -0.106 0.000 1.315 85 V CA 0.596 62.835 62.300 -0.102 0.000 1.072 85 V CB -0.576 31.135 31.823 -0.187 0.000 0.830 85 V HN 1.102 nan 8.190 nan 0.000 0.443 86 G N -0.474 108.289 108.800 -0.061 0.000 2.667 86 G HA2 0.768 4.737 3.960 0.015 0.000 0.298 86 G HA3 0.768 4.737 3.960 0.015 0.000 0.298 86 G C -1.267 173.628 174.900 -0.008 0.000 1.377 86 G CA -0.267 44.806 45.100 -0.044 0.000 0.964 86 G HN 0.806 nan 8.290 nan 0.000 0.493 87 A N 1.354 124.175 122.820 0.003 0.000 2.353 87 A HA 0.714 5.043 4.320 0.015 0.000 0.299 87 A C -0.653 176.923 177.584 -0.013 0.000 1.089 87 A CA -0.525 51.531 52.037 0.032 0.000 0.736 87 A CB 1.055 20.123 19.000 0.113 0.000 1.195 87 A HN 0.653 nan 8.150 nan 0.000 0.447 88 L N 3.184 124.376 121.223 -0.052 0.000 2.268 88 L HA 0.323 4.673 4.340 0.015 0.000 0.289 88 L C -0.262 176.565 176.870 -0.071 0.000 1.064 88 L CA -0.117 54.657 54.840 -0.110 0.000 0.824 88 L CB 0.871 42.794 42.059 -0.228 0.000 1.202 88 L HN 0.675 nan 8.230 nan 0.000 0.433 89 L N 5.365 126.574 121.223 -0.024 0.000 2.282 89 L HA 0.393 4.742 4.340 0.015 0.000 0.287 89 L C -0.533 176.343 176.870 0.010 0.000 1.075 89 L CA -0.444 54.387 54.840 -0.014 0.000 0.839 89 L CB 0.873 42.989 42.059 0.096 0.000 1.219 89 L HN 0.292 nan 8.230 nan 0.000 0.434 90 V N 5.361 125.225 119.914 -0.083 0.000 2.472 90 V HA 0.395 4.525 4.120 0.015 0.000 0.290 90 V C -0.396 175.725 176.094 0.046 0.000 1.037 90 V CA -0.524 61.741 62.300 -0.059 0.000 0.908 90 V CB 1.168 32.923 31.823 -0.113 0.000 0.985 90 V HN 0.660 nan 8.190 nan 0.000 0.454 91 Y N 0.856 121.170 120.300 0.024 0.000 2.662 91 Y HA 0.792 5.351 4.550 0.015 0.000 0.335 91 Y C -0.661 175.272 175.900 0.055 0.000 1.066 91 Y CA -1.599 56.538 58.100 0.062 0.000 1.116 91 Y CB 1.424 39.967 38.460 0.139 0.000 1.308 91 Y HN 0.491 nan 8.280 nan 0.000 0.502 92 D N 1.665 122.162 120.400 0.163 0.000 2.329 92 D HA 0.157 4.806 4.640 0.015 0.000 0.232 92 D C 0.757 177.152 176.300 0.159 0.000 1.088 92 D CA -0.529 53.509 54.000 0.064 0.000 0.835 92 D CB 1.226 42.087 40.800 0.102 0.000 1.078 92 D HN 0.720 nan 8.370 nan 0.000 0.495 93 I N 2.244 122.823 120.570 0.016 0.000 2.567 93 I HA -0.027 4.152 4.170 0.015 0.000 0.257 93 I C 1.491 177.674 176.117 0.110 0.000 1.184 93 I CA 1.234 62.600 61.300 0.110 0.000 1.451 93 I CB -0.234 37.779 38.000 0.021 0.000 1.089 93 I HN 0.281 nan 8.210 nan 0.000 0.441 94 A N 0.127 123.001 122.820 0.090 0.000 2.345 94 A HA 0.636 4.965 4.320 0.015 0.000 0.225 94 A C 1.239 178.889 177.584 0.109 0.000 1.243 94 A CA 0.421 52.511 52.037 0.088 0.000 0.875 94 A CB -0.599 18.441 19.000 0.067 0.000 0.929 94 A HN 0.428 nan 8.150 nan 0.000 0.502 95 K N -0.390 120.094 120.400 0.140 0.000 2.656 95 K HA 0.456 4.785 4.320 0.015 0.000 0.241 95 K C 0.011 176.725 176.600 0.190 0.000 0.967 95 K CA -0.160 56.218 56.287 0.153 0.000 0.946 95 K CB -0.378 32.202 32.500 0.133 0.000 1.164 95 K HN 0.520 nan 8.250 nan 0.000 0.459 96 H N 1.393 120.525 119.070 0.103 0.000 2.422 96 H HA -0.107 4.458 4.556 0.016 0.000 0.298 96 H C 1.819 177.222 175.328 0.124 0.000 1.098 96 H CA 2.395 58.507 56.048 0.107 0.000 1.315 96 H CB 0.364 30.166 29.762 0.066 0.000 1.382 96 H HN 0.608 nan 8.280 nan 0.000 0.523 97 L N 0.556 121.899 121.223 0.201 0.000 2.079 97 L HA -0.184 4.165 4.340 0.015 0.000 0.210 97 L C 2.543 179.472 176.870 0.099 0.000 1.081 97 L CA 2.406 57.327 54.840 0.135 0.000 0.752 97 L CB -1.160 40.971 42.059 0.119 0.000 0.896 97 L HN 0.590 nan 8.230 nan 0.000 0.433 98 T N -3.857 110.781 114.554 0.141 0.000 2.962 98 T HA -0.253 4.106 4.350 0.015 0.000 0.270 98 T C 1.840 176.635 174.700 0.159 0.000 1.088 98 T CA 1.435 63.649 62.100 0.190 0.000 1.127 98 T CB -0.818 68.192 68.868 0.236 0.000 0.883 98 T HN 0.496 nan 8.240 nan 0.000 0.493 99 Y N 1.797 122.006 120.300 -0.152 0.000 2.314 99 Y HA 0.222 4.781 4.550 0.015 0.000 0.294 99 Y C 2.260 177.898 175.900 -0.436 0.000 1.119 99 Y CA 0.862 58.655 58.100 -0.512 0.000 1.179 99 Y CB -0.146 37.815 38.460 -0.832 0.000 1.025 99 Y HN 0.260 nan 8.280 nan 0.000 0.541 100 E N 0.035 120.032 120.200 -0.339 0.000 2.118 100 E HA -0.223 4.136 4.350 0.015 0.000 0.195 100 E C 1.344 177.813 176.600 -0.217 0.000 0.992 100 E CA 1.246 57.478 56.400 -0.280 0.000 0.804 100 E CB -0.185 29.485 29.700 -0.050 0.000 0.741 100 E HN 0.449 nan 8.360 nan 0.000 0.458 101 N N 0.381 119.025 118.700 -0.093 0.000 2.521 101 N HA -0.042 4.707 4.740 0.015 0.000 0.188 101 N C 1.480 177.037 175.510 0.078 0.000 1.146 101 N CA 0.169 53.215 53.050 -0.007 0.000 0.893 101 N CB 0.306 38.847 38.487 0.090 0.000 0.975 101 N HN 0.008 nan 8.380 nan 0.000 0.451 102 V N 1.313 121.211 119.914 -0.026 0.000 2.332 102 V HA -0.206 3.924 4.120 0.015 0.000 0.248 102 V C 2.241 178.416 176.094 0.135 0.000 1.055 102 V CA 1.508 63.855 62.300 0.079 0.000 1.038 102 V CB -0.220 31.487 31.823 -0.193 0.000 0.651 102 V HN 0.268 nan 8.190 nan 0.000 0.450 103 E N -0.219 120.000 120.200 0.032 0.000 2.160 103 E HA -0.228 4.131 4.350 0.015 0.000 0.195 103 E C 2.366 178.983 176.600 0.027 0.000 0.991 103 E CA 1.013 57.454 56.400 0.069 0.000 0.810 103 E CB -0.293 29.430 29.700 0.038 0.000 0.742 103 E HN 0.487 nan 8.360 nan 0.000 0.466 104 R N -0.517 119.955 120.500 -0.046 0.000 2.096 104 R HA -0.151 4.198 4.340 0.015 0.000 0.235 104 R C 2.069 178.261 176.300 -0.180 0.000 1.127 104 R CA 1.373 57.374 56.100 -0.165 0.000 0.968 104 R CB -0.195 29.924 30.300 -0.302 0.000 0.861 104 R HN 0.215 nan 8.270 nan 0.000 0.440 105 W N 0.529 121.860 121.300 0.052 0.000 2.418 105 W HA -0.050 4.616 4.660 0.011 0.000 0.292 105 W C 1.956 178.518 176.519 0.072 0.000 1.213 105 W CA 0.283 57.679 57.345 0.086 0.000 1.283 105 W CB -0.188 29.335 29.460 0.105 0.000 1.119 105 W HN 0.059 nan 8.180 nan 0.000 0.542 106 L N 0.552 121.926 121.223 0.252 0.000 2.083 106 L HA -0.239 4.111 4.340 0.015 0.000 0.209 106 L C 2.547 179.458 176.870 0.068 0.000 1.083 106 L CA 1.445 56.371 54.840 0.145 0.000 0.752 106 L CB -0.770 41.357 42.059 0.113 0.000 0.899 106 L HN -0.018 nan 8.230 nan 0.000 0.433 107 K N 0.512 120.935 120.400 0.038 0.000 2.057 107 K HA -0.253 4.077 4.320 0.015 0.000 0.206 107 K C 2.045 178.636 176.600 -0.015 0.000 1.050 107 K CA 1.649 57.929 56.287 -0.012 0.000 0.935 107 K CB 0.025 32.504 32.500 -0.035 0.000 0.715 107 K HN 0.247 nan 8.250 nan 0.000 0.439 108 E N 0.710 120.934 120.200 0.041 0.000 2.118 108 E HA -0.204 4.156 4.350 0.015 0.000 0.195 108 E C 2.023 178.612 176.600 -0.018 0.000 0.992 108 E CA 1.177 57.657 56.400 0.134 0.000 0.804 108 E CB -0.077 29.764 29.700 0.236 0.000 0.741 108 E HN 0.323 nan 8.360 nan 0.000 0.458 109 L N 0.158 121.351 121.223 -0.049 0.000 2.046 109 L HA -0.175 4.174 4.340 0.015 0.000 0.208 109 L C 2.820 179.590 176.870 -0.167 0.000 1.077 109 L CA 1.383 56.117 54.840 -0.177 0.000 0.747 109 L CB -0.331 41.717 42.059 -0.018 0.000 0.896 109 L HN 0.108 nan 8.230 nan 0.000 0.432 110 R N -0.220 120.216 120.500 -0.107 0.000 2.096 110 R HA -0.157 4.192 4.340 0.015 0.000 0.235 110 R C 1.799 177.995 176.300 -0.174 0.000 1.127 110 R CA 1.519 57.551 56.100 -0.113 0.000 0.968 110 R CB -0.320 29.931 30.300 -0.081 0.000 0.861 110 R HN 0.381 nan 8.270 nan 0.000 0.440 111 D N -1.030 119.216 120.400 -0.257 0.000 2.194 111 D HA -0.069 4.580 4.640 0.015 0.000 0.204 111 D C 1.435 177.372 176.300 -0.605 0.000 0.964 111 D CA 1.185 54.905 54.000 -0.468 0.000 0.846 111 D CB 0.110 40.521 40.800 -0.649 0.000 0.962 111 D HN 0.415 nan 8.370 nan 0.000 0.490 112 H N -1.347 117.612 119.070 -0.185 0.000 3.255 112 H HA 0.534 5.102 4.556 0.019 0.000 0.256 112 H C 0.338 175.544 175.328 -0.202 0.000 1.049 112 H CA 0.095 56.039 56.048 -0.174 0.000 1.202 112 H CB 1.123 30.787 29.762 -0.163 0.000 1.497 112 H HN -0.019 nan 8.280 nan 0.000 0.503 113 A N 0.823 123.522 122.820 -0.203 0.000 2.350 113 A HA 0.251 4.580 4.320 0.015 0.000 0.318 113 A C -0.417 177.128 177.584 -0.065 0.000 1.132 113 A CA -0.658 51.313 52.037 -0.110 0.000 0.811 113 A CB 1.476 20.383 19.000 -0.156 0.000 1.313 113 A HN 0.057 nan 8.150 nan 0.000 0.454 114 D N 0.896 121.278 120.400 -0.029 0.000 2.533 114 D HA -0.004 4.646 4.640 0.015 0.000 0.236 114 D C 1.578 177.853 176.300 -0.042 0.000 1.137 114 D CA 1.010 54.990 54.000 -0.032 0.000 0.867 114 D CB 0.879 41.663 40.800 -0.026 0.000 1.170 114 D HN 0.553 nan 8.370 nan 0.000 0.474 115 S N 3.156 118.830 115.700 -0.044 0.000 2.500 115 S HA -0.140 4.339 4.470 0.015 0.000 0.239 115 S C 1.060 175.636 174.600 -0.041 0.000 0.989 115 S CA 0.503 58.676 58.200 -0.044 0.000 0.951 115 S CB 0.040 63.214 63.200 -0.043 0.000 0.759 115 S HN 0.482 nan 8.310 nan 0.000 0.523 116 N N 0.975 119.650 118.700 -0.042 0.000 2.336 116 N HA 0.263 5.012 4.740 0.015 0.000 0.189 116 N C 0.302 175.780 175.510 -0.053 0.000 1.113 116 N CA -0.047 52.975 53.050 -0.047 0.000 0.858 116 N CB -0.007 38.450 38.487 -0.050 0.000 0.970 116 N HN 0.509 nan 8.380 nan 0.000 0.471 117 I N 1.862 122.405 120.570 -0.044 0.000 2.752 117 I HA -0.105 4.074 4.170 0.015 0.000 0.289 117 I C -0.081 176.011 176.117 -0.041 0.000 1.197 117 I CA -0.012 61.263 61.300 -0.040 0.000 1.432 117 I CB 0.725 38.717 38.000 -0.012 0.000 1.359 117 I HN -0.270 nan 8.210 nan 0.000 0.571 118 V N 9.021 128.900 119.914 -0.059 0.000 2.470 118 V HA 0.146 4.275 4.120 0.015 0.000 0.276 118 V C 0.303 176.380 176.094 -0.028 0.000 1.040 118 V CA 0.092 62.360 62.300 -0.054 0.000 1.008 118 V CB 0.630 32.404 31.823 -0.083 0.000 0.990 118 V HN 0.426 nan 8.190 nan 0.000 0.477 119 I N 6.190 126.754 120.570 -0.010 0.000 2.389 119 I HA 0.508 4.687 4.170 0.015 0.000 0.288 119 I C -0.151 175.978 176.117 0.020 0.000 0.999 119 I CA -0.227 61.082 61.300 0.015 0.000 1.129 119 I CB 1.567 39.591 38.000 0.041 0.000 1.288 119 I HN 0.578 nan 8.210 nan 0.000 0.444 120 M N 7.309 126.914 119.600 0.009 0.000 2.243 120 M HA 0.469 4.958 4.480 0.015 0.000 0.324 120 M C -1.632 174.704 176.300 0.059 0.000 1.031 120 M CA -0.945 54.364 55.300 0.015 0.000 0.949 120 M CB 1.763 34.324 32.600 -0.065 0.000 1.615 120 M HN 0.503 nan 8.290 nan 0.000 0.430 121 L N 6.622 127.951 121.223 0.176 0.000 2.319 121 L HA 0.491 4.841 4.340 0.015 0.000 0.280 121 L C -1.401 175.597 176.870 0.212 0.000 1.099 121 L CA 0.071 55.098 54.840 0.312 0.000 0.828 121 L CB 1.163 43.550 42.059 0.546 0.000 1.150 121 L HN 0.568 nan 8.230 nan 0.000 0.442 122 V N 5.101 125.076 119.914 0.101 0.000 2.376 122 V HA 0.510 4.639 4.120 0.015 0.000 0.287 122 V C 0.644 176.538 176.094 -0.335 0.000 1.015 122 V CA -0.503 61.702 62.300 -0.159 0.000 0.834 122 V CB 1.252 32.949 31.823 -0.210 0.000 1.001 122 V HN 0.905 nan 8.190 nan 0.000 0.428 123 G N 3.876 112.376 108.800 -0.500 0.000 2.448 123 G HA2 0.205 4.175 3.960 0.015 0.000 0.309 123 G HA3 0.205 4.175 3.960 0.015 0.000 0.309 123 G C -0.130 174.461 174.900 -0.515 0.000 1.027 123 G CA -0.267 44.286 45.100 -0.912 0.000 1.104 123 G HN 0.655 nan 8.290 nan 0.000 0.428 124 N N 1.761 120.187 118.700 -0.457 0.000 2.476 124 N HA 0.216 4.965 4.740 0.015 0.000 0.275 124 N C 0.072 175.490 175.510 -0.152 0.000 1.190 124 N CA -0.494 52.418 53.050 -0.230 0.000 0.977 124 N CB 0.444 38.842 38.487 -0.148 0.000 1.200 124 N HN 0.464 nan 8.380 nan 0.000 0.515 125 K N -0.246 120.103 120.400 -0.086 0.000 3.263 125 K HA -0.124 4.205 4.320 0.015 0.000 0.277 125 K C 0.802 177.370 176.600 -0.054 0.000 1.207 125 K CA 0.641 56.901 56.287 -0.045 0.000 0.818 125 K CB -2.125 30.371 32.500 -0.005 0.000 1.313 125 K HN 0.702 nan 8.250 nan 0.000 0.512 126 S N 0.249 115.904 115.700 -0.076 0.000 2.507 126 S HA -0.157 4.323 4.470 0.015 0.000 0.235 126 S C 1.475 176.041 174.600 -0.057 0.000 0.988 126 S CA 1.214 59.374 58.200 -0.066 0.000 0.944 126 S CB -0.167 62.986 63.200 -0.077 0.000 0.762 126 S HN 0.500 nan 8.310 nan 0.000 0.526 127 D N 1.822 122.186 120.400 -0.059 0.000 2.264 127 D HA -0.107 4.542 4.640 0.015 0.000 0.208 127 D C 0.945 177.226 176.300 -0.032 0.000 0.966 127 D CA 0.462 54.430 54.000 -0.053 0.000 0.864 127 D CB -0.397 40.362 40.800 -0.068 0.000 0.933 127 D HN 0.455 nan 8.370 nan 0.000 0.499 128 L N 1.504 122.717 121.223 -0.017 0.000 2.533 128 L HA 0.222 4.571 4.340 0.015 0.000 0.239 128 L C 2.123 178.986 176.870 -0.012 0.000 1.376 128 L CA -0.400 54.447 54.840 0.012 0.000 1.240 128 L CB -0.151 41.927 42.059 0.032 0.000 1.487 128 L HN -0.072 nan 8.230 nan 0.000 0.419 129 R N -0.033 120.420 120.500 -0.079 0.000 2.083 129 R HA -0.185 4.164 4.340 0.015 0.000 0.237 129 R C 1.969 178.162 176.300 -0.179 0.000 1.137 129 R CA 1.550 57.546 56.100 -0.173 0.000 0.951 129 R CB -0.001 30.115 30.300 -0.306 0.000 0.851 129 R HN 0.563 nan 8.270 nan 0.000 0.434 130 H N -0.172 118.904 119.070 0.010 0.000 2.462 130 H HA -0.042 4.524 4.556 0.015 0.000 0.292 130 H C 1.726 177.064 175.328 0.017 0.000 1.049 130 H CA 1.149 57.205 56.048 0.012 0.000 1.334 130 H CB 0.168 29.936 29.762 0.011 0.000 1.404 130 H HN 0.276 nan 8.280 nan 0.000 0.544 131 L N 0.773 122.068 121.223 0.120 0.000 2.607 131 L HA 0.111 4.461 4.340 0.015 0.000 0.228 131 L C 1.198 178.106 176.870 0.064 0.000 1.123 131 L CA -0.145 54.747 54.840 0.086 0.000 0.890 131 L CB 0.248 42.356 42.059 0.081 0.000 1.103 131 L HN -0.042 nan 8.230 nan 0.000 0.468 132 R N 1.037 121.564 120.500 0.046 0.000 2.538 132 R HA 0.084 4.433 4.340 0.015 0.000 0.282 132 R C 0.723 177.056 176.300 0.055 0.000 1.009 132 R CA 0.741 56.865 56.100 0.042 0.000 1.063 132 R CB 0.812 31.123 30.300 0.018 0.000 0.945 132 R HN 0.181 nan 8.270 nan 0.000 0.414 133 A N 4.417 127.283 122.820 0.078 0.000 2.390 133 A HA 0.205 4.535 4.320 0.015 0.000 0.225 133 A C -0.384 177.283 177.584 0.138 0.000 1.232 133 A CA -0.148 51.954 52.037 0.108 0.000 0.964 133 A CB 0.825 19.915 19.000 0.150 0.000 1.064 133 A HN 0.402 nan 8.150 nan 0.000 0.525 134 V N 2.459 122.410 119.914 0.061 0.000 2.304 134 V HA 0.312 4.441 4.120 0.015 0.000 0.278 134 V C -2.825 173.235 176.094 -0.057 0.000 1.018 134 V CA -1.930 60.325 62.300 -0.075 0.000 0.814 134 V CB 1.008 32.669 31.823 -0.270 0.000 1.021 134 V HN 0.151 nan 8.190 nan 0.000 0.440 135 P HA 0.109 nan 4.420 nan 0.000 0.264 135 P C 1.214 178.499 177.300 -0.025 0.000 1.193 135 P CA 0.319 63.405 63.100 -0.024 0.000 0.763 135 P CB 0.638 32.326 31.700 -0.020 0.000 0.810 136 T N 1.282 115.857 114.554 0.035 0.000 2.699 136 T HA -0.197 4.162 4.350 0.015 0.000 0.268 136 T C 1.309 176.036 174.700 0.045 0.000 1.036 136 T CA 1.948 64.112 62.100 0.106 0.000 1.147 136 T CB -0.705 68.243 68.868 0.134 0.000 0.862 136 T HN 0.607 nan 8.240 nan 0.000 0.446 137 D N 1.221 121.630 120.400 0.017 0.000 2.144 137 D HA -0.181 4.468 4.640 0.015 0.000 0.199 137 D C 1.948 178.223 176.300 -0.042 0.000 0.984 137 D CA 1.040 55.037 54.000 -0.004 0.000 0.834 137 D CB -0.366 40.439 40.800 0.007 0.000 0.955 137 D HN 0.497 nan 8.370 nan 0.000 0.465 138 E N 1.130 121.297 120.200 -0.056 0.000 2.028 138 E HA -0.136 4.223 4.350 0.015 0.000 0.191 138 E C 2.239 178.793 176.600 -0.078 0.000 0.988 138 E CA 1.095 57.465 56.400 -0.052 0.000 0.799 138 E CB -0.081 29.581 29.700 -0.064 0.000 0.755 138 E HN 0.295 nan 8.360 nan 0.000 0.447 139 A N 1.314 123.998 122.820 -0.227 0.000 1.933 139 A HA -0.182 4.147 4.320 0.015 0.000 0.218 139 A C 2.174 179.387 177.584 -0.618 0.000 1.175 139 A CA 1.485 53.336 52.037 -0.311 0.000 0.628 139 A CB -0.532 18.271 19.000 -0.329 0.000 0.814 139 A HN 0.199 nan 8.150 nan 0.000 0.444 140 R N -0.394 119.676 120.500 -0.716 0.000 2.083 140 R HA -0.156 4.194 4.340 0.015 0.000 0.237 140 R C 2.350 178.515 176.300 -0.225 0.000 1.137 140 R CA 1.593 57.351 56.100 -0.570 0.000 0.951 140 R CB -0.428 29.783 30.300 -0.148 0.000 0.851 140 R HN 0.459 nan 8.270 nan 0.000 0.434 141 A N 0.245 123.001 122.820 -0.106 0.000 1.908 141 A HA -0.216 4.113 4.320 0.015 0.000 0.218 141 A C 2.023 179.606 177.584 -0.001 0.000 1.181 141 A CA 1.474 53.494 52.037 -0.029 0.000 0.627 141 A CB -0.841 18.163 19.000 0.006 0.000 0.818 141 A HN 0.547 nan 8.150 nan 0.000 0.445 142 F N 1.002 120.889 119.950 -0.104 0.000 2.102 142 F HA -0.095 4.441 4.527 0.015 0.000 0.298 142 F C 2.504 178.259 175.800 -0.075 0.000 1.105 142 F CA 1.379 59.339 58.000 -0.067 0.000 1.239 142 F CB -0.418 38.574 39.000 -0.014 0.000 0.991 142 F HN 0.250 nan 8.300 nan 0.000 0.474 143 A N 0.337 123.137 122.820 -0.032 0.000 1.902 143 A HA -0.154 4.175 4.320 0.015 0.000 0.217 143 A C 2.148 179.664 177.584 -0.113 0.000 1.181 143 A CA 2.380 54.382 52.037 -0.059 0.000 0.623 143 A CB -1.648 17.391 19.000 0.066 0.000 0.818 143 A HN 0.513 nan 8.150 nan 0.000 0.443 144 E N -0.578 119.569 120.200 -0.088 0.000 2.051 144 E HA -0.208 4.151 4.350 0.015 0.000 0.192 144 E C 2.272 178.805 176.600 -0.113 0.000 0.991 144 E CA 2.791 59.149 56.400 -0.069 0.000 0.799 144 E CB -1.368 28.307 29.700 -0.041 0.000 0.748 144 E HN 0.882 nan 8.360 nan 0.000 0.449 145 K N 0.985 121.290 120.400 -0.158 0.000 2.152 145 K HA -0.089 4.240 4.320 0.015 0.000 0.206 145 K C 1.833 178.293 176.600 -0.234 0.000 1.048 145 K CA 1.585 57.764 56.287 -0.180 0.000 0.933 145 K CB -0.580 31.808 32.500 -0.187 0.000 0.721 145 K HN 0.491 nan 8.250 nan 0.000 0.447 146 N N -0.985 117.516 118.700 -0.331 0.000 2.230 146 N HA 0.132 4.881 4.740 0.015 0.000 0.202 146 N C 0.779 176.185 175.510 -0.174 0.000 1.119 146 N CA 0.708 53.569 53.050 -0.315 0.000 0.851 146 N CB 1.038 39.199 38.487 -0.543 0.000 0.990 146 N HN 0.571 nan 8.380 nan 0.000 0.497 147 G N 1.343 110.069 108.800 -0.124 0.000 2.160 147 G HA2 -0.260 3.709 3.960 0.015 0.000 0.251 147 G HA3 -0.260 3.709 3.960 0.015 0.000 0.251 147 G C -0.124 174.752 174.900 -0.039 0.000 1.008 147 G CA 0.154 45.213 45.100 -0.068 0.000 0.724 147 G HN 0.244 nan 8.290 nan 0.000 0.514 148 L N 1.112 122.318 121.223 -0.029 0.000 2.322 148 L HA 0.637 4.986 4.340 0.015 0.000 0.279 148 L C 1.196 178.110 176.870 0.073 0.000 1.036 148 L CA -0.579 54.278 54.840 0.029 0.000 0.807 148 L CB 1.720 43.819 42.059 0.066 0.000 1.226 148 L HN 0.317 nan 8.230 nan 0.000 0.433 149 S N 1.079 116.825 115.700 0.077 0.000 2.593 149 S HA 0.534 5.013 4.470 0.015 0.000 0.269 149 S C -0.729 173.997 174.600 0.209 0.000 1.334 149 S CA -0.411 57.851 58.200 0.104 0.000 1.015 149 S CB 1.112 64.338 63.200 0.043 0.000 0.912 149 S HN 0.431 nan 8.310 nan 0.000 0.541 150 F N 0.688 120.655 119.950 0.029 0.000 2.608 150 F HA 0.790 5.327 4.527 0.015 0.000 0.309 150 F C -1.127 174.688 175.800 0.025 0.000 1.103 150 F CA -1.181 56.852 58.000 0.054 0.000 0.954 150 F CB 1.370 40.427 39.000 0.096 0.000 1.267 150 F HN 0.779 nan 8.300 nan 0.000 0.444 151 I N 3.774 123.768 120.570 -0.960 0.000 2.842 151 I HA 0.326 4.505 4.170 0.015 0.000 0.297 151 I C -1.638 173.910 176.117 -0.948 0.000 1.380 151 I CA -0.363 60.461 61.300 -0.794 0.000 1.018 151 I CB 2.262 40.046 38.000 -0.359 0.000 1.311 151 I HN 0.640 nan 8.210 nan 0.000 0.439 152 E N 3.910 123.741 120.200 -0.616 0.000 2.191 152 E HA 0.494 4.853 4.350 0.015 0.000 0.278 152 E C -1.048 175.403 176.600 -0.248 0.000 0.972 152 E CA -0.529 55.638 56.400 -0.390 0.000 0.804 152 E CB 1.991 31.565 29.700 -0.209 0.000 1.110 152 E HN 0.621 nan 8.360 nan 0.000 0.394 153 T N -1.017 113.408 114.554 -0.216 0.000 2.916 153 T HA 0.533 4.892 4.350 0.015 0.000 0.292 153 T C -0.409 174.223 174.700 -0.114 0.000 1.064 153 T CA -0.917 61.097 62.100 -0.144 0.000 1.011 153 T CB 1.803 70.595 68.868 -0.128 0.000 1.152 153 T HN 0.211 nan 8.240 nan 0.000 0.510 154 S N -0.294 115.353 115.700 -0.088 0.000 2.756 154 S HA 0.583 5.062 4.470 0.015 0.000 0.303 154 S C 1.114 175.657 174.600 -0.096 0.000 1.135 154 S CA -0.209 57.933 58.200 -0.095 0.000 1.066 154 S CB 0.538 63.670 63.200 -0.113 0.000 1.008 154 S HN 1.096 nan 8.310 nan 0.000 0.482 155 A N 4.918 127.706 122.820 -0.054 0.000 2.019 155 A HA 0.039 4.368 4.320 0.015 0.000 0.219 155 A C 1.862 179.245 177.584 -0.335 0.000 1.164 155 A CA 1.273 53.306 52.037 -0.007 0.000 0.644 155 A CB -0.587 18.542 19.000 0.216 0.000 0.805 155 A HN 0.869 nan 8.150 nan 0.000 0.449 156 L N 0.224 121.042 121.223 -0.674 0.000 1.976 156 L HA -0.182 4.167 4.340 0.015 0.000 0.209 156 L C 1.885 178.383 176.870 -0.621 0.000 1.071 156 L CA 2.453 56.532 54.840 -1.269 0.000 0.746 156 L CB -0.282 41.288 42.059 -0.815 0.000 0.890 156 L HN 0.594 nan 8.230 nan 0.000 0.432 157 D N -2.833 117.369 120.400 -0.331 0.000 2.349 157 D HA 0.044 4.693 4.640 0.015 0.000 0.214 157 D C 0.967 177.192 176.300 -0.125 0.000 1.063 157 D CA 0.686 54.572 54.000 -0.191 0.000 0.847 157 D CB 0.725 41.445 40.800 -0.133 0.000 0.933 157 D HN 0.270 nan 8.370 nan 0.000 0.513 158 S N -1.917 113.711 115.700 -0.120 0.000 2.596 158 S HA -0.177 4.302 4.470 0.015 0.000 0.260 158 S C 0.393 174.976 174.600 -0.028 0.000 1.282 158 S CA 0.874 59.044 58.200 -0.050 0.000 1.357 158 S CB -2.169 61.013 63.200 -0.030 0.000 1.674 158 S HN 0.525 nan 8.310 nan 0.000 0.641 159 T N 3.439 117.963 114.554 -0.050 0.000 2.822 159 T HA 0.182 4.541 4.350 0.015 0.000 0.288 159 T C 0.904 175.581 174.700 -0.038 0.000 0.991 159 T CA 0.823 62.898 62.100 -0.042 0.000 1.176 159 T CB -0.006 68.829 68.868 -0.055 0.000 0.951 159 T HN 0.489 nan 8.240 nan 0.000 0.526 160 N N 1.158 119.843 118.700 -0.024 0.000 2.857 160 N HA -0.184 4.565 4.740 0.015 0.000 0.242 160 N C 1.162 176.670 175.510 -0.004 0.000 0.983 160 N CA 0.954 53.986 53.050 -0.030 0.000 0.934 160 N CB -1.617 36.823 38.487 -0.078 0.000 1.115 160 N HN 0.447 nan 8.380 nan 0.000 0.593 161 V N 0.834 120.775 119.914 0.045 0.000 2.261 161 V HA -0.199 3.930 4.120 0.015 0.000 0.246 161 V C 2.252 178.492 176.094 0.243 0.000 1.047 161 V CA 1.966 64.352 62.300 0.142 0.000 1.015 161 V CB -0.193 31.734 31.823 0.175 0.000 0.642 161 V HN 0.289 nan 8.190 nan 0.000 0.446 162 E N 0.395 120.720 120.200 0.210 0.000 2.058 162 E HA -0.241 4.118 4.350 0.015 0.000 0.194 162 E C 2.375 179.075 176.600 0.167 0.000 0.997 162 E CA 1.687 58.233 56.400 0.244 0.000 0.801 162 E CB -0.589 29.211 29.700 0.166 0.000 0.746 162 E HN 0.566 nan 8.360 nan 0.000 0.450 163 A N 1.522 124.392 122.820 0.084 0.000 1.908 163 A HA -0.136 4.194 4.320 0.015 0.000 0.218 163 A C 2.445 180.022 177.584 -0.010 0.000 1.181 163 A CA 2.271 54.328 52.037 0.033 0.000 0.627 163 A CB -0.649 18.352 19.000 0.001 0.000 0.818 163 A HN 0.285 nan 8.150 nan 0.000 0.445 164 A N -0.914 121.874 122.820 -0.054 0.000 1.865 164 A HA -0.067 4.262 4.320 0.015 0.000 0.217 164 A C 1.998 179.427 177.584 -0.259 0.000 1.191 164 A CA 1.705 53.627 52.037 -0.192 0.000 0.623 164 A CB -0.868 17.958 19.000 -0.290 0.000 0.826 164 A HN 0.484 nan 8.150 nan 0.000 0.444 165 F N -0.589 119.198 119.950 -0.272 0.000 2.146 165 F HA -0.151 4.384 4.527 0.014 0.000 0.298 165 F C 2.650 178.338 175.800 -0.187 0.000 1.096 165 F CA 1.736 59.489 58.000 -0.412 0.000 1.275 165 F CB -0.461 37.844 39.000 -1.159 0.000 1.008 165 F HN 0.266 nan 8.300 nan 0.000 0.480 166 Q N 0.369 120.228 119.800 0.099 0.000 2.061 166 Q HA -0.168 4.181 4.340 0.015 0.000 0.204 166 Q C 2.049 178.084 176.000 0.059 0.000 0.984 166 Q CA 2.627 58.493 55.803 0.105 0.000 0.846 166 Q CB -0.720 28.079 28.738 0.103 0.000 0.902 166 Q HN 0.310 nan 8.270 nan 0.000 0.421 167 T N 0.639 115.200 114.554 0.012 0.000 2.674 167 T HA -0.106 4.253 4.350 0.015 0.000 0.265 167 T C 1.744 176.439 174.700 -0.008 0.000 1.039 167 T CA 1.299 63.397 62.100 -0.002 0.000 1.150 167 T CB -0.366 68.484 68.868 -0.031 0.000 0.864 167 T HN 0.368 nan 8.240 nan 0.000 0.427 168 I N 0.526 121.067 120.570 -0.048 0.000 2.252 168 I HA -0.111 4.068 4.170 0.015 0.000 0.245 168 I C 2.016 178.135 176.117 0.003 0.000 1.102 168 I CA 1.244 62.512 61.300 -0.052 0.000 1.385 168 I CB -0.051 37.878 38.000 -0.119 0.000 1.064 168 I HN 0.213 nan 8.210 nan 0.000 0.414 169 L N -0.084 121.181 121.223 0.069 0.000 2.093 169 L HA -0.203 4.146 4.340 0.015 0.000 0.208 169 L C 2.451 179.442 176.870 0.202 0.000 1.085 169 L CA 1.593 56.544 54.840 0.184 0.000 0.755 169 L CB -0.832 41.379 42.059 0.253 0.000 0.904 169 L HN 0.227 nan 8.230 nan 0.000 0.435 170 T N -1.112 113.525 114.554 0.139 0.000 2.777 170 T HA -0.224 4.136 4.350 0.015 0.000 0.266 170 T C 1.753 176.528 174.700 0.124 0.000 1.040 170 T CA 1.463 63.651 62.100 0.147 0.000 1.141 170 T CB -0.080 68.846 68.868 0.096 0.000 0.868 170 T HN 0.389 nan 8.240 nan 0.000 0.444 171 E N 0.770 121.000 120.200 0.051 0.000 2.051 171 E HA -0.121 4.238 4.350 0.015 0.000 0.192 171 E C 2.096 178.668 176.600 -0.047 0.000 0.991 171 E CA 1.064 57.466 56.400 0.003 0.000 0.799 171 E CB -0.298 29.390 29.700 -0.020 0.000 0.748 171 E HN 0.482 nan 8.360 nan 0.000 0.449 172 I N 0.249 120.758 120.570 -0.102 0.000 2.163 172 I HA -0.291 3.889 4.170 0.015 0.000 0.243 172 I C 2.372 178.301 176.117 -0.313 0.000 1.085 172 I CA 1.430 62.545 61.300 -0.308 0.000 1.347 172 I CB -0.432 37.231 38.000 -0.563 0.000 1.044 172 I HN 0.268 nan 8.210 nan 0.000 0.408 173 Y N 1.797 122.004 120.300 -0.155 0.000 2.207 173 Y HA -0.223 4.336 4.550 0.015 0.000 0.287 173 Y C 2.443 178.314 175.900 -0.048 0.000 1.156 173 Y CA 1.648 59.769 58.100 0.035 0.000 1.182 173 Y CB -0.154 38.420 38.460 0.191 0.000 0.979 173 Y HN 0.004 nan 8.280 nan 0.000 0.521 174 R N -0.113 120.355 120.500 -0.052 0.000 2.297 174 R HA 0.173 4.522 4.340 0.015 0.000 0.197 174 R C 1.000 177.220 176.300 -0.133 0.000 0.943 174 R CA 0.395 56.433 56.100 -0.104 0.000 1.038 174 R CB -0.306 30.009 30.300 0.026 0.000 0.957 174 R HN 0.247 nan 8.270 nan 0.000 0.484 175 I N 0.000 120.480 120.570 -0.150 0.000 2.984 175 I HA 0.000 4.179 4.170 0.015 0.000 0.288 175 I CA 0.000 61.220 61.300 -0.133 0.000 1.566 175 I CB 0.000 37.916 38.000 -0.139 0.000 1.214 175 I HN 0.000 nan 8.210 nan 0.000 0.494