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 1xzo_1_A DATA FIRST_RESID 3 DATA SEQUENCE QQIKDPLNYE VEPFTFQNQD GKNVSLESLK GEVWLADFIF TNCETICPPM DATA SEQUENCE TAHMTDLQKK LKAENIDVRI ISFSVDPEND KPKQLKKFAA NYPLSFDNWD DATA SEQUENCE FLTGYSQSEI EEFALKSFKA IVKKPEGEDQ VIHQSSFYLV GPDGKVLKDY DATA SEQUENCE NGVENTPYDD IISDVKSAST LK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.005 0.000 1.003 3 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 4 Q N 2.796 122.597 119.800 0.002 0.000 2.241 4 Q HA 0.566 4.907 4.340 0.000 0.000 0.254 4 Q C -0.115 175.884 176.000 -0.001 0.000 0.917 4 Q CA -0.460 55.343 55.803 0.000 0.000 0.919 4 Q CB 1.520 nan 28.738 nan 0.000 1.237 4 Q HN 0.573 nan 8.270 nan 0.000 0.434 5 I N 2.592 123.160 120.570 -0.002 0.000 2.556 5 I HA 0.101 4.271 4.170 0.000 0.000 0.284 5 I C 0.743 176.851 176.117 -0.016 0.000 1.114 5 I CA 0.339 61.636 61.300 -0.004 0.000 1.418 5 I CB 0.620 38.617 38.000 -0.004 0.000 1.394 5 I HN 0.950 nan 8.210 nan 0.000 0.552 6 K N 5.322 125.712 120.400 -0.016 0.000 2.464 6 K HA -0.134 4.186 4.320 0.000 0.000 0.216 6 K C -0.053 176.525 176.600 -0.036 0.000 0.730 6 K CA 1.328 57.601 56.287 -0.024 0.000 0.899 6 K CB -0.012 32.474 32.500 -0.024 0.000 0.541 6 K HN 0.589 nan 8.250 nan 0.000 0.956 7 D N 2.380 122.751 120.400 -0.048 0.000 2.524 7 D HA 0.175 4.815 4.640 0.000 0.000 0.222 7 D C -2.305 173.944 176.300 -0.085 0.000 1.142 7 D CA -1.129 52.837 54.000 -0.055 0.000 0.973 7 D CB 0.379 41.150 40.800 -0.049 0.000 1.025 7 D HN 0.177 nan 8.370 nan 0.000 0.519 8 P HA 0.076 nan 4.420 nan 0.000 0.271 8 P C 1.206 178.399 177.300 -0.178 0.000 1.216 8 P CA -0.389 62.636 63.100 -0.125 0.000 0.776 8 P CB 1.755 33.399 31.700 -0.094 0.000 0.881 9 L N 2.004 123.052 121.223 -0.292 0.000 2.093 9 L HA -0.132 4.208 4.340 0.000 0.000 0.208 9 L C 0.877 177.452 176.870 -0.492 0.000 1.085 9 L CA 1.003 55.532 54.840 -0.518 0.000 0.755 9 L CB -0.882 40.629 42.059 -0.913 0.000 0.904 9 L HN 0.559 nan 8.230 nan 0.000 0.435 10 N N -1.685 116.813 118.700 -0.337 0.000 2.725 10 N HA -0.239 4.501 4.740 0.000 0.000 0.249 10 N C -0.647 174.811 175.510 -0.087 0.000 1.103 10 N CA 0.043 52.991 53.050 -0.169 0.000 0.707 10 N CB -1.172 37.264 38.487 -0.085 0.000 1.043 10 N HN 0.375 nan 8.380 nan 0.000 0.553 11 Y N 0.496 120.746 120.300 -0.083 0.000 2.336 11 Y HA 0.278 4.829 4.550 0.002 0.000 0.331 11 Y C 0.908 176.711 175.900 -0.161 0.000 1.211 11 Y CA -0.868 57.154 58.100 -0.131 0.000 1.346 11 Y CB 0.593 38.944 38.460 -0.183 0.000 1.271 11 Y HN -0.016 nan 8.280 nan 0.000 0.538 12 E N 1.537 121.747 120.200 0.017 0.000 2.115 12 E HA 0.265 4.615 4.350 0.000 0.000 0.282 12 E C -1.028 175.494 176.600 -0.129 0.000 0.987 12 E CA -0.452 55.921 56.400 -0.045 0.000 0.797 12 E CB 1.154 30.837 29.700 -0.027 0.000 1.086 12 E HN 0.308 nan 8.360 nan 0.000 0.397 13 V N 4.401 124.242 119.914 -0.123 0.000 2.572 13 V HA -0.018 4.102 4.120 0.000 0.000 0.291 13 V C 0.749 176.851 176.094 0.013 0.000 1.039 13 V CA -0.191 62.012 62.300 -0.162 0.000 1.055 13 V CB 0.539 32.393 31.823 0.052 0.000 0.969 13 V HN 0.606 nan 8.190 nan 0.000 0.482 14 E N 6.463 126.661 120.200 -0.005 0.000 2.404 14 E HA 0.187 4.537 4.350 0.000 0.000 0.261 14 E C -2.179 174.618 176.600 0.327 0.000 1.074 14 E CA -1.643 54.845 56.400 0.146 0.000 0.917 14 E CB 0.346 30.133 29.700 0.145 0.000 0.965 14 E HN 0.464 nan 8.360 nan 0.000 0.433 15 P HA 0.011 nan 4.420 nan 0.000 0.265 15 P C -0.619 176.752 177.300 0.119 0.000 1.193 15 P CA 0.490 63.637 63.100 0.079 0.000 0.765 15 P CB -0.007 31.701 31.700 0.013 0.000 0.823 16 F N -1.306 118.530 119.950 -0.190 0.000 2.678 16 F HA 0.666 5.193 4.527 -0.001 0.000 0.308 16 F C -1.445 174.080 175.800 -0.458 0.000 1.118 16 F CA -0.829 56.861 58.000 -0.517 0.000 0.959 16 F CB 1.181 39.438 39.000 -1.238 0.000 1.305 16 F HN 0.088 nan 8.300 nan 0.000 0.443 17 T N 3.380 117.752 114.554 -0.304 0.000 2.965 17 T HA 0.542 4.892 4.350 0.000 0.000 0.306 17 T C -1.105 173.744 174.700 0.249 0.000 0.991 17 T CA -0.326 61.715 62.100 -0.097 0.000 1.001 17 T CB 0.375 69.219 68.868 -0.042 0.000 0.984 17 T HN 0.610 nan 8.240 nan 0.000 0.446 18 F N 0.945 121.091 119.950 0.326 0.000 2.631 18 F HA 0.574 5.101 4.527 0.001 0.000 0.350 18 F C 0.551 176.462 175.800 0.185 0.000 1.080 18 F CA -1.551 56.639 58.000 0.316 0.000 1.026 18 F CB 1.744 41.009 39.000 0.442 0.000 1.347 18 F HN 0.193 nan 8.300 nan 0.000 0.501 19 Q N 0.988 120.985 119.800 0.327 0.000 2.309 19 Q HA 0.238 4.578 4.340 0.000 0.000 0.264 19 Q C -0.798 175.275 176.000 0.122 0.000 1.008 19 Q CA -1.096 54.802 55.803 0.158 0.000 0.853 19 Q CB 2.083 30.866 28.738 0.075 0.000 1.314 19 Q HN 0.524 nan 8.270 nan 0.000 0.448 20 N N 0.855 119.602 118.700 0.079 0.000 2.418 20 N HA -0.059 4.681 4.740 0.000 0.000 0.283 20 N C 0.791 176.291 175.510 -0.017 0.000 1.267 20 N CA -0.283 52.795 53.050 0.047 0.000 0.975 20 N CB 0.444 38.953 38.487 0.036 0.000 1.167 20 N HN 0.567 nan 8.380 nan 0.000 0.581 21 Q N -1.037 118.721 119.800 -0.069 0.000 2.364 21 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 21 Q C -0.415 175.486 176.000 -0.166 0.000 0.977 21 Q CA 1.522 57.240 55.803 -0.141 0.000 0.885 21 Q CB -0.426 28.129 28.738 -0.305 0.000 0.941 21 Q HN 0.628 nan 8.270 nan 0.000 0.464 22 D N 0.436 120.739 120.400 -0.162 0.000 2.328 22 D HA 0.184 4.824 4.640 0.000 0.000 0.221 22 D C 0.719 176.980 176.300 -0.065 0.000 1.072 22 D CA 0.788 54.715 54.000 -0.121 0.000 0.850 22 D CB 0.483 41.207 40.800 -0.126 0.000 0.922 22 D HN 0.506 nan 8.370 nan 0.000 0.516 23 G N 1.323 110.095 108.800 -0.047 0.000 2.159 23 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 23 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 23 G C 0.342 175.240 174.900 -0.004 0.000 0.977 23 G CA -0.099 44.988 45.100 -0.021 0.000 0.652 23 G HN 0.268 nan 8.290 nan 0.000 0.531 24 K N 0.643 121.040 120.400 -0.005 0.000 2.218 24 K HA 0.280 4.600 4.320 0.000 0.000 0.276 24 K C 0.063 176.682 176.600 0.032 0.000 1.022 24 K CA -0.797 55.493 56.287 0.005 0.000 0.946 24 K CB 0.457 32.953 32.500 -0.007 0.000 1.000 24 K HN 0.123 nan 8.250 nan 0.000 0.468 25 N N 1.323 120.041 118.700 0.031 0.000 2.492 25 N HA 0.067 4.807 4.740 0.000 0.000 0.262 25 N C -0.788 174.740 175.510 0.030 0.000 1.202 25 N CA 0.056 53.135 53.050 0.047 0.000 0.926 25 N CB 0.751 39.253 38.487 0.025 0.000 1.078 25 N HN 0.165 nan 8.380 nan 0.000 0.454 26 V N 1.116 121.070 119.914 0.067 0.000 2.525 26 V HA 0.480 4.600 4.120 0.000 0.000 0.299 26 V C -0.168 175.889 176.094 -0.061 0.000 1.034 26 V CA -0.771 61.545 62.300 0.027 0.000 0.863 26 V CB 1.543 33.428 31.823 0.105 0.000 0.999 26 V HN 0.806 nan 8.190 nan 0.000 0.423 27 S N 4.865 120.389 115.700 -0.293 0.000 2.600 27 S HA 0.556 5.026 4.470 0.000 0.000 0.300 27 S C 0.660 174.694 174.600 -0.944 0.000 1.087 27 S CA -0.697 57.087 58.200 -0.693 0.000 0.965 27 S CB 1.952 64.906 63.200 -0.410 0.000 1.089 27 S HN 0.540 nan 8.310 nan 0.000 0.496 28 L N 1.138 121.496 121.223 -1.441 0.000 2.043 28 L HA -0.111 4.229 4.340 0.000 0.000 0.212 28 L C 2.196 178.874 176.870 -0.321 0.000 1.075 28 L CA 2.562 56.994 54.840 -0.680 0.000 0.752 28 L CB -1.466 40.381 42.059 -0.353 0.000 0.891 28 L HN 1.120 nan 8.230 nan 0.000 0.432 29 E N -0.387 119.638 120.200 -0.292 0.000 2.077 29 E HA -0.223 4.128 4.350 0.000 0.000 0.193 29 E C 2.214 178.725 176.600 -0.149 0.000 0.989 29 E CA 1.636 57.937 56.400 -0.165 0.000 0.800 29 E CB 0.035 29.651 29.700 -0.140 0.000 0.746 29 E HN 0.718 nan 8.360 nan 0.000 0.452 30 S N 0.156 115.740 115.700 -0.194 0.000 2.440 30 S HA -0.124 4.346 4.470 0.000 0.000 0.238 30 S C 1.822 176.328 174.600 -0.157 0.000 1.010 30 S CA 0.809 58.916 58.200 -0.154 0.000 0.972 30 S CB -0.276 62.829 63.200 -0.158 0.000 0.774 30 S HN 0.312 nan 8.310 nan 0.000 0.501 31 L N 0.564 121.658 121.223 -0.214 0.000 2.592 31 L HA 0.296 4.637 4.340 0.000 0.000 0.227 31 L C 1.038 177.883 176.870 -0.040 0.000 1.127 31 L CA -0.166 54.530 54.840 -0.240 0.000 0.884 31 L CB -0.170 41.507 42.059 -0.636 0.000 1.065 31 L HN 0.234 nan 8.230 nan 0.000 0.457 32 K N 0.900 121.291 120.400 -0.015 0.000 2.484 32 K HA 0.151 4.472 4.320 0.000 0.000 0.280 32 K C 1.171 177.801 176.600 0.050 0.000 1.013 32 K CA 1.040 57.354 56.287 0.044 0.000 1.029 32 K CB 0.268 32.775 32.500 0.012 0.000 0.902 32 K HN 0.175 nan 8.250 nan 0.000 0.481 33 G N 1.438 110.286 108.800 0.081 0.000 2.176 33 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 33 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 33 G C -0.350 174.605 174.900 0.091 0.000 0.979 33 G CA 0.465 45.607 45.100 0.070 0.000 0.641 33 G HN 0.857 nan 8.290 nan 0.000 0.530 34 E N -0.290 119.993 120.200 0.137 0.000 2.183 34 E HA 0.713 5.064 4.350 0.000 0.000 0.271 34 E C 0.033 176.813 176.600 0.299 0.000 0.919 34 E CA -0.249 56.253 56.400 0.170 0.000 0.781 34 E CB 1.806 31.575 29.700 0.115 0.000 1.140 34 E HN 0.994 nan 8.360 nan 0.000 0.402 35 V N 4.017 124.068 119.914 0.227 0.000 2.614 35 V HA 0.544 4.664 4.120 0.000 0.000 0.291 35 V C 0.091 176.406 176.094 0.368 0.000 1.049 35 V CA 0.171 62.607 62.300 0.227 0.000 1.038 35 V CB -0.255 31.630 31.823 0.104 0.000 0.980 35 V HN 0.945 nan 8.190 nan 0.000 0.481 36 W N 4.649 125.979 121.300 0.051 0.000 3.042 36 W HA 0.797 5.457 4.660 -0.000 0.000 0.342 36 W C -2.290 174.249 176.519 0.033 0.000 1.240 36 W CA -1.210 56.148 57.345 0.021 0.000 1.166 36 W CB 1.170 30.643 29.460 0.022 0.000 1.469 36 W HN 0.372 nan 8.180 nan 0.000 0.579 37 L N 2.853 124.092 121.223 0.027 0.000 2.334 37 L HA 0.914 5.254 4.340 0.000 0.000 0.276 37 L C -0.038 176.812 176.870 -0.032 0.000 1.014 37 L CA -1.259 53.511 54.840 -0.117 0.000 0.815 37 L CB 1.646 43.577 42.059 -0.215 0.000 1.268 37 L HN 0.730 nan 8.230 nan 0.000 0.428 38 A N 1.797 124.580 122.820 -0.061 0.000 2.414 38 A HA 0.817 5.137 4.320 0.000 0.000 0.306 38 A C -1.597 175.929 177.584 -0.097 0.000 1.054 38 A CA -0.475 51.531 52.037 -0.053 0.000 0.724 38 A CB 1.674 20.703 19.000 0.048 0.000 1.267 38 A HN 0.743 nan 8.150 nan 0.000 0.418 39 D N -0.529 119.756 120.400 -0.192 0.000 2.652 39 D HA 0.655 5.295 4.640 0.000 0.000 0.285 39 D C -1.495 174.703 176.300 -0.171 0.000 1.173 39 D CA -0.546 53.446 54.000 -0.013 0.000 0.981 39 D CB 0.731 41.610 40.800 0.131 0.000 1.440 39 D HN 0.192 nan 8.370 nan 0.000 0.485 40 F N 0.162 120.279 119.950 0.277 0.000 2.499 40 F HA 0.514 5.041 4.527 -0.000 0.000 0.333 40 F C 0.278 176.222 175.800 0.240 0.000 1.138 40 F CA -0.751 57.417 58.000 0.279 0.000 0.945 40 F CB 1.862 41.011 39.000 0.249 0.000 1.181 40 F HN 0.441 nan 8.300 nan 0.000 0.435 41 I N 0.325 121.099 120.570 0.341 0.000 3.174 41 I HA 0.890 5.060 4.170 0.000 0.000 0.313 41 I C -1.328 174.874 176.117 0.142 0.000 1.155 41 I CA -1.403 59.989 61.300 0.153 0.000 0.977 41 I CB 1.637 39.666 38.000 0.047 0.000 1.248 41 I HN 0.481 nan 8.210 nan 0.000 0.453 42 F N -0.910 119.007 119.950 -0.056 0.000 2.603 42 F HA 0.823 5.350 4.527 0.000 0.000 0.317 42 F C 1.083 176.654 175.800 -0.381 0.000 1.066 42 F CA -0.235 57.685 58.000 -0.133 0.000 0.941 42 F CB 1.138 40.120 39.000 -0.030 0.000 1.291 42 F HN 0.799 nan 8.300 nan 0.000 0.472 43 T N -2.848 111.565 114.554 -0.234 0.000 3.044 43 T HA 0.127 4.477 4.350 0.000 0.000 0.255 43 T C 0.352 175.079 174.700 0.044 0.000 1.073 43 T CA 0.638 62.508 62.100 -0.383 0.000 1.125 43 T CB -0.495 68.266 68.868 -0.178 0.000 0.908 43 T HN 0.553 nan 8.240 nan 0.000 0.480 44 N N 0.643 119.479 118.700 0.228 0.000 2.521 44 N HA 0.379 5.119 4.740 0.000 0.000 0.236 44 N C -1.837 173.865 175.510 0.319 0.000 1.067 44 N CA -0.488 52.694 53.050 0.221 0.000 0.939 44 N CB 0.100 38.674 38.487 0.144 0.000 1.201 44 N HN 0.311 nan 8.380 nan 0.000 0.511 45 C N 3.357 122.813 119.300 0.261 0.000 2.599 45 C HA 0.259 4.719 4.460 0.000 0.000 0.354 45 C C 1.141 176.226 174.990 0.158 0.000 1.092 45 C CA -0.743 58.425 59.018 0.251 0.000 1.280 45 C CB 0.916 28.843 27.740 0.311 0.000 1.829 45 C HN 0.895 nan 8.230 nan 0.000 0.454 46 E N 2.167 122.437 120.200 0.117 0.000 2.022 46 E HA -0.037 4.314 4.350 0.000 0.000 0.190 46 E C 0.445 177.091 176.600 0.077 0.000 0.973 46 E CA 0.981 57.429 56.400 0.079 0.000 0.816 46 E CB 0.022 29.756 29.700 0.058 0.000 0.781 46 E HN 0.657 nan 8.360 nan 0.000 0.456 47 T N 2.462 117.063 114.554 0.078 0.000 2.930 47 T HA 0.135 4.485 4.350 0.000 0.000 0.306 47 T C 0.178 174.934 174.700 0.093 0.000 1.045 47 T CA 0.489 62.632 62.100 0.071 0.000 1.134 47 T CB 0.301 69.206 68.868 0.062 0.000 0.961 47 T HN 0.357 nan 8.240 nan 0.000 0.545 48 I N 0.190 120.807 120.570 0.077 0.000 2.790 48 I HA -0.142 4.028 4.170 0.000 0.000 0.152 48 I C 0.964 177.151 176.117 0.117 0.000 0.895 48 I CA -1.336 60.014 61.300 0.084 0.000 2.734 48 I CB -2.907 35.138 38.000 0.075 0.000 0.603 48 I HN 0.980 nan 8.210 nan 0.000 0.353 49 C N 6.780 126.146 119.300 0.111 0.000 2.527 49 C HA 0.786 5.246 4.460 0.000 0.000 0.396 49 C C -1.211 173.843 174.990 0.106 0.000 1.289 49 C CA -1.794 57.299 59.018 0.124 0.000 2.047 49 C CB 0.263 28.093 27.740 0.148 0.000 2.568 49 C HN 0.954 nan 8.230 nan 0.000 0.573 50 P HA 0.160 nan 4.420 nan 0.000 0.268 50 P C -1.648 175.700 177.300 0.079 0.000 1.208 50 P CA -0.886 62.267 63.100 0.088 0.000 0.777 50 P CB 0.082 31.830 31.700 0.079 0.000 0.875 51 P HA -0.013 nan 4.420 nan 0.000 0.237 51 P C 1.008 178.228 177.300 -0.134 0.000 1.178 51 P CA 0.847 63.876 63.100 -0.118 0.000 0.766 51 P CB 0.029 31.589 31.700 -0.234 0.000 0.876 52 M N -0.243 119.413 119.600 0.093 0.000 2.108 52 M HA -0.099 4.381 4.480 0.000 0.000 0.261 52 M C 2.047 178.543 176.300 0.327 0.000 1.066 52 M CA 2.040 57.519 55.300 0.297 0.000 1.107 52 M CB -1.770 31.069 32.600 0.399 0.000 1.356 52 M HN -0.124 nan 8.290 nan 0.000 0.406 53 T N 0.086 114.741 114.554 0.168 0.000 2.857 53 T HA 0.026 4.376 4.350 0.000 0.000 0.266 53 T C 1.953 176.600 174.700 -0.088 0.000 1.048 53 T CA 1.234 63.343 62.100 0.016 0.000 1.139 53 T CB -0.399 68.299 68.868 -0.284 0.000 0.874 53 T HN 0.466 nan 8.240 nan 0.000 0.455 54 A N 1.505 124.324 122.820 -0.002 0.000 1.883 54 A HA -0.205 4.115 4.320 0.000 0.000 0.217 54 A C 1.871 179.591 177.584 0.228 0.000 1.186 54 A CA 1.917 54.054 52.037 0.167 0.000 0.624 54 A CB -1.059 18.028 19.000 0.145 0.000 0.822 54 A HN 0.700 nan 8.150 nan 0.000 0.444 55 H N -2.264 116.998 119.070 0.320 0.000 2.352 55 H HA -0.136 4.420 4.556 0.000 0.000 0.299 55 H C 2.067 177.660 175.328 0.441 0.000 1.097 55 H CA 1.622 57.933 56.048 0.437 0.000 1.311 55 H CB -0.130 29.885 29.762 0.421 0.000 1.377 55 H HN 0.490 nan 8.280 nan 0.000 0.504 56 M N 0.244 120.098 119.600 0.424 0.000 2.254 56 M HA -0.108 4.372 4.480 0.000 0.000 0.265 56 M C 1.971 178.309 176.300 0.063 0.000 1.066 56 M CA 1.319 56.627 55.300 0.013 0.000 1.123 56 M CB 0.044 32.436 32.600 -0.347 0.000 1.388 56 M HN 0.060 nan 8.290 nan 0.000 0.425 57 T N 0.329 115.061 114.554 0.297 0.000 2.746 57 T HA -0.124 4.226 4.350 0.000 0.000 0.267 57 T C 1.361 176.162 174.700 0.168 0.000 1.039 57 T CA 1.649 63.946 62.100 0.327 0.000 1.142 57 T CB -0.306 68.732 68.868 0.282 0.000 0.866 57 T HN 0.382 nan 8.240 nan 0.000 0.444 58 D N 0.625 121.113 120.400 0.145 0.000 2.194 58 D HA 0.022 4.662 4.640 0.000 0.000 0.204 58 D C 2.000 178.281 176.300 -0.032 0.000 0.964 58 D CA 0.328 54.338 54.000 0.016 0.000 0.846 58 D CB -0.283 40.494 40.800 -0.038 0.000 0.962 58 D HN 0.143 nan 8.370 nan 0.000 0.490 59 L N 1.323 122.593 121.223 0.079 0.000 2.046 59 L HA -0.174 4.166 4.340 0.000 0.000 0.208 59 L C 2.322 179.169 176.870 -0.039 0.000 1.077 59 L CA 1.718 56.594 54.840 0.060 0.000 0.747 59 L CB -0.890 41.234 42.059 0.107 0.000 0.896 59 L HN 0.020 nan 8.230 nan 0.000 0.432 60 Q N -0.468 119.289 119.800 -0.073 0.000 2.077 60 Q HA -0.315 4.025 4.340 0.000 0.000 0.206 60 Q C 2.360 178.357 176.000 -0.006 0.000 0.989 60 Q CA 2.430 58.194 55.803 -0.065 0.000 0.853 60 Q CB -0.199 28.547 28.738 0.012 0.000 0.907 60 Q HN 0.535 nan 8.270 nan 0.000 0.418 61 K N 0.131 120.537 120.400 0.010 0.000 2.057 61 K HA -0.180 4.140 4.320 0.000 0.000 0.207 61 K C 1.947 178.536 176.600 -0.018 0.000 1.049 61 K CA 1.709 57.998 56.287 0.002 0.000 0.931 61 K CB 0.066 32.568 32.500 0.002 0.000 0.714 61 K HN 0.144 nan 8.250 nan 0.000 0.440 62 K N 0.407 120.785 120.400 -0.038 0.000 2.057 62 K HA -0.103 4.217 4.320 0.000 0.000 0.206 62 K C 2.168 178.754 176.600 -0.023 0.000 1.050 62 K CA 1.334 57.596 56.287 -0.041 0.000 0.935 62 K CB -0.144 32.318 32.500 -0.062 0.000 0.715 62 K HN 0.119 nan 8.250 nan 0.000 0.439 63 L N 1.338 122.548 121.223 -0.023 0.000 2.093 63 L HA -0.154 4.186 4.340 0.000 0.000 0.208 63 L C 2.289 179.154 176.870 -0.008 0.000 1.085 63 L CA 1.091 55.919 54.840 -0.019 0.000 0.755 63 L CB -0.292 41.748 42.059 -0.032 0.000 0.904 63 L HN 0.076 nan 8.230 nan 0.000 0.435 64 K N 0.198 120.595 120.400 -0.004 0.000 2.097 64 K HA -0.096 4.224 4.320 0.000 0.000 0.206 64 K C 2.161 178.763 176.600 0.003 0.000 1.049 64 K CA 1.469 57.759 56.287 0.006 0.000 0.933 64 K CB -0.377 32.132 32.500 0.014 0.000 0.717 64 K HN 0.301 nan 8.250 nan 0.000 0.442 65 A N 1.214 124.032 122.820 -0.003 0.000 2.014 65 A HA -0.150 4.170 4.320 0.000 0.000 0.218 65 A C 1.859 179.441 177.584 -0.004 0.000 1.163 65 A CA 1.328 53.362 52.037 -0.005 0.000 0.652 65 A CB -0.195 18.798 19.000 -0.011 0.000 0.808 65 A HN 0.383 nan 8.150 nan 0.000 0.449 66 E N -0.437 119.760 120.200 -0.004 0.000 2.465 66 E HA 0.007 4.357 4.350 0.000 0.000 0.191 66 E C 0.231 176.832 176.600 0.002 0.000 1.053 66 E CA 0.273 56.672 56.400 -0.002 0.000 0.869 66 E CB -0.159 29.540 29.700 -0.003 0.000 0.977 66 E HN 0.429 nan 8.360 nan 0.000 0.483 67 N N 0.145 118.847 118.700 0.004 0.000 2.756 67 N HA -0.172 4.569 4.740 0.000 0.000 0.248 67 N C -1.724 173.791 175.510 0.009 0.000 1.062 67 N CA 0.732 53.786 53.050 0.007 0.000 0.696 67 N CB -1.799 36.693 38.487 0.008 0.000 0.946 67 N HN 0.052 nan 8.380 nan 0.000 0.548 68 I N 0.708 121.282 120.570 0.007 0.000 2.336 68 I HA 0.228 4.398 4.170 0.000 0.000 0.292 68 I C 0.639 176.764 176.117 0.014 0.000 0.991 68 I CA -1.232 60.074 61.300 0.009 0.000 1.227 68 I CB 1.134 39.136 38.000 0.003 0.000 1.366 68 I HN 0.269 nan 8.210 nan 0.000 0.466 69 D N 4.888 125.300 120.400 0.021 0.000 2.342 69 D HA 0.343 4.983 4.640 0.000 0.000 0.260 69 D C -0.445 175.878 176.300 0.039 0.000 1.278 69 D CA 0.669 54.686 54.000 0.029 0.000 0.910 69 D CB 0.660 41.479 40.800 0.032 0.000 1.079 69 D HN 0.440 nan 8.370 nan 0.000 0.496 70 V N 4.452 124.390 119.914 0.038 0.000 3.120 70 V HA 0.562 4.682 4.120 0.000 0.000 0.303 70 V C -1.270 174.856 176.094 0.054 0.000 1.238 70 V CA -0.846 61.487 62.300 0.054 0.000 1.008 70 V CB 2.155 33.989 31.823 0.019 0.000 1.064 70 V HN 0.534 nan 8.190 nan 0.000 0.434 71 R N 2.701 123.263 120.500 0.103 0.000 2.832 71 R HA 0.836 5.176 4.340 0.000 0.000 0.271 71 R C -1.450 174.880 176.300 0.051 0.000 0.996 71 R CA -0.673 55.462 56.100 0.059 0.000 0.977 71 R CB 2.347 32.657 30.300 0.016 0.000 1.168 71 R HN 0.558 nan 8.270 nan 0.000 0.482 72 I N 1.562 122.071 120.570 -0.101 0.000 2.498 72 I HA 0.441 4.611 4.170 0.000 0.000 0.290 72 I C -0.351 175.603 176.117 -0.272 0.000 1.032 72 I CA -0.788 60.303 61.300 -0.348 0.000 1.073 72 I CB 1.780 39.196 38.000 -0.975 0.000 1.251 72 I HN 0.405 nan 8.210 nan 0.000 0.426 73 I N 2.530 122.967 120.570 -0.221 0.000 2.466 73 I HA 0.538 4.708 4.170 0.000 0.000 0.289 73 I C 0.239 176.081 176.117 -0.459 0.000 1.026 73 I CA -0.529 60.587 61.300 -0.307 0.000 1.078 73 I CB 1.592 39.385 38.000 -0.345 0.000 1.249 73 I HN 0.778 nan 8.210 nan 0.000 0.429 74 S N 5.142 120.573 115.700 -0.449 0.000 2.448 74 S HA 0.685 5.155 4.470 0.000 0.000 0.320 74 S C -0.598 173.774 174.600 -0.380 0.000 1.071 74 S CA -0.372 57.581 58.200 -0.411 0.000 1.113 74 S CB 0.299 63.238 63.200 -0.435 0.000 0.972 74 S HN 0.478 nan 8.310 nan 0.000 0.465 75 F N 1.899 121.750 119.950 -0.165 0.000 2.420 75 F HA 0.345 4.872 4.527 -0.001 0.000 0.352 75 F C 1.215 177.117 175.800 0.169 0.000 1.108 75 F CA -0.549 57.447 58.000 -0.006 0.000 1.162 75 F CB 0.862 39.787 39.000 -0.124 0.000 1.118 75 F HN 0.402 nan 8.300 nan 0.000 0.510 76 S N 1.971 117.917 115.700 0.411 0.000 2.549 76 S HA 0.215 4.685 4.470 0.000 0.000 0.283 76 S C 0.690 175.548 174.600 0.430 0.000 1.320 76 S CA -0.659 57.737 58.200 0.327 0.000 1.058 76 S CB 0.711 64.006 63.200 0.158 0.000 0.882 76 S HN 0.631 nan 8.310 nan 0.000 0.498 77 V N 1.166 121.303 119.914 0.370 0.000 3.483 77 V HA 0.478 4.598 4.120 0.000 0.000 0.301 77 V C 0.177 176.388 176.094 0.195 0.000 1.389 77 V CA 0.132 62.619 62.300 0.311 0.000 1.101 77 V CB 0.096 32.097 31.823 0.298 0.000 0.971 77 V HN 0.732 nan 8.190 nan 0.000 0.434 78 D N 1.370 121.871 120.400 0.168 0.000 2.772 78 D HA 0.359 4.999 4.640 0.000 0.000 0.326 78 D C -1.444 174.879 176.300 0.038 0.000 1.207 78 D CA -1.726 52.323 54.000 0.082 0.000 0.777 78 D CB 1.423 42.262 40.800 0.064 0.000 1.169 78 D HN 0.234 nan 8.370 nan 0.000 0.506 79 P HA -0.145 nan 4.420 nan 0.000 0.225 79 P C 1.195 178.433 177.300 -0.103 0.000 1.148 79 P CA 0.657 63.681 63.100 -0.128 0.000 0.779 79 P CB 0.554 32.087 31.700 -0.277 0.000 0.780 80 E N 0.284 120.458 120.200 -0.044 0.000 2.106 80 E HA -0.168 4.182 4.350 0.000 0.000 0.192 80 E C 2.103 178.684 176.600 -0.031 0.000 0.984 80 E CA 0.816 57.195 56.400 -0.035 0.000 0.806 80 E CB -0.270 29.421 29.700 -0.016 0.000 0.750 80 E HN 0.132 nan 8.360 nan 0.000 0.458 81 N N 0.281 118.969 118.700 -0.020 0.000 2.336 81 N HA -0.084 4.656 4.740 0.000 0.000 0.177 81 N C -0.245 175.255 175.510 -0.017 0.000 1.018 81 N CA 0.553 53.597 53.050 -0.010 0.000 0.878 81 N CB 0.174 38.666 38.487 0.008 0.000 0.997 81 N HN -0.018 nan 8.380 nan 0.000 0.433 82 D N 2.492 122.877 120.400 -0.026 0.000 2.551 82 D HA 0.089 4.730 4.640 0.000 0.000 0.223 82 D C -0.088 176.169 176.300 -0.072 0.000 1.144 82 D CA 0.240 54.217 54.000 -0.039 0.000 1.025 82 D CB 0.248 41.032 40.800 -0.027 0.000 1.085 82 D HN 0.105 nan 8.370 nan 0.000 0.506 83 K N 1.030 121.395 120.400 -0.059 0.000 2.102 83 K HA 0.224 4.544 4.320 0.000 0.000 0.244 83 K C -1.452 175.116 176.600 -0.054 0.000 1.021 83 K CA -2.233 54.015 56.287 -0.066 0.000 0.913 83 K CB -0.087 32.383 32.500 -0.050 0.000 1.062 83 K HN -0.100 nan 8.250 nan 0.000 0.485 84 P HA -0.202 nan 4.420 nan 0.000 0.216 84 P C 1.177 178.442 177.300 -0.058 0.000 1.150 84 P CA 1.685 64.751 63.100 -0.057 0.000 0.843 84 P CB 0.273 31.940 31.700 -0.056 0.000 0.787 85 K N -0.374 119.999 120.400 -0.045 0.000 2.057 85 K HA -0.204 4.116 4.320 0.000 0.000 0.206 85 K C 2.070 178.656 176.600 -0.023 0.000 1.050 85 K CA 1.424 57.690 56.287 -0.036 0.000 0.935 85 K CB -0.267 32.217 32.500 -0.026 0.000 0.715 85 K HN -0.072 nan 8.250 nan 0.000 0.439 86 Q N 0.899 120.689 119.800 -0.016 0.000 2.084 86 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 86 Q C 2.049 178.056 176.000 0.012 0.000 0.978 86 Q CA 1.500 57.306 55.803 0.005 0.000 0.844 86 Q CB -0.218 28.521 28.738 0.003 0.000 0.898 86 Q HN 0.324 nan 8.270 nan 0.000 0.426 87 L N 0.158 121.368 121.223 -0.021 0.000 2.042 87 L HA -0.234 4.106 4.340 0.000 0.000 0.210 87 L C 2.121 178.929 176.870 -0.102 0.000 1.076 87 L CA 1.403 56.213 54.840 -0.050 0.000 0.749 87 L CB -0.406 41.631 42.059 -0.036 0.000 0.893 87 L HN 0.182 nan 8.230 nan 0.000 0.432 88 K N 0.093 120.448 120.400 -0.076 0.000 2.057 88 K HA -0.164 4.156 4.320 0.000 0.000 0.207 88 K C 2.149 178.736 176.600 -0.022 0.000 1.049 88 K CA 1.245 57.506 56.287 -0.043 0.000 0.931 88 K CB -0.075 32.399 32.500 -0.043 0.000 0.714 88 K HN 0.235 nan 8.250 nan 0.000 0.440 89 K N -0.109 120.287 120.400 -0.006 0.000 2.155 89 K HA -0.103 4.218 4.320 0.000 0.000 0.203 89 K C 1.960 178.566 176.600 0.009 0.000 1.052 89 K CA 0.907 57.193 56.287 -0.001 0.000 0.948 89 K CB -0.094 32.414 32.500 0.014 0.000 0.728 89 K HN 0.072 nan 8.250 nan 0.000 0.448 90 F N 1.724 121.610 119.950 -0.105 0.000 2.128 90 F HA -0.089 4.438 4.527 -0.000 0.000 0.295 90 F C 2.140 177.889 175.800 -0.085 0.000 1.100 90 F CA 1.249 59.200 58.000 -0.081 0.000 1.260 90 F CB -0.413 38.530 39.000 -0.095 0.000 1.009 90 F HN -0.071 nan 8.300 nan 0.000 0.476 91 A N 0.463 123.111 122.820 -0.287 0.000 2.024 91 A HA -0.049 4.271 4.320 0.000 0.000 0.220 91 A C 2.295 179.717 177.584 -0.270 0.000 1.164 91 A CA 1.474 53.246 52.037 -0.441 0.000 0.643 91 A CB -1.532 17.110 19.000 -0.596 0.000 0.806 91 A HN 0.505 nan 8.150 nan 0.000 0.451 92 A N 0.023 122.722 122.820 -0.201 0.000 2.172 92 A HA -0.107 4.213 4.320 0.000 0.000 0.216 92 A C 1.582 179.027 177.584 -0.232 0.000 1.154 92 A CA 1.249 53.184 52.037 -0.170 0.000 0.701 92 A CB -0.460 18.474 19.000 -0.110 0.000 0.789 92 A HN 0.552 nan 8.150 nan 0.000 0.465 93 N N -1.109 117.378 118.700 -0.355 0.000 2.461 93 N HA 0.062 4.802 4.740 0.000 0.000 0.188 93 N C -0.897 174.140 175.510 -0.789 0.000 1.134 93 N CA 0.563 53.269 53.050 -0.573 0.000 0.878 93 N CB 0.018 38.055 38.487 -0.749 0.000 0.972 93 N HN 0.587 nan 8.380 nan 0.000 0.456 94 Y N 0.009 120.138 120.300 -0.285 0.000 2.462 94 Y HA 0.357 4.908 4.550 0.001 0.000 0.346 94 Y C -1.827 173.957 175.900 -0.194 0.000 0.976 94 Y CA -2.286 55.678 58.100 -0.227 0.000 1.044 94 Y CB 1.497 39.806 38.460 -0.250 0.000 1.230 94 Y HN -0.129 nan 8.280 nan 0.000 0.455 95 P HA 0.059 nan 4.420 nan 0.000 0.246 95 P C -0.895 176.401 177.300 -0.007 0.000 1.686 95 P CA 0.098 63.189 63.100 -0.016 0.000 0.867 95 P CB -0.607 31.093 31.700 -0.001 0.000 1.733 96 L N -2.762 118.426 121.223 -0.059 0.000 2.375 96 L HA 0.746 5.086 4.340 0.000 0.000 0.268 96 L C 0.159 176.918 176.870 -0.185 0.000 1.058 96 L CA -0.803 53.999 54.840 -0.064 0.000 0.803 96 L CB 0.635 42.578 42.059 -0.194 0.000 1.212 96 L HN -0.256 nan 8.230 nan 0.000 0.451 97 S N 0.390 116.058 115.700 -0.054 0.000 2.489 97 S HA 0.543 5.013 4.470 0.000 0.000 0.291 97 S C 0.465 175.038 174.600 -0.044 0.000 1.151 97 S CA -0.523 57.637 58.200 -0.067 0.000 1.082 97 S CB 0.152 63.388 63.200 0.059 0.000 1.019 97 S HN 0.556 nan 8.310 nan 0.000 0.492 98 F N 1.756 121.764 119.950 0.096 0.000 2.811 98 F HA 0.055 4.581 4.527 -0.000 0.000 0.301 98 F C 1.630 177.511 175.800 0.136 0.000 1.151 98 F CA -0.262 57.813 58.000 0.125 0.000 1.412 98 F CB 0.118 39.157 39.000 0.065 0.000 1.113 98 F HN 0.503 nan 8.300 nan 0.000 0.579 99 D N 0.807 121.357 120.400 0.250 0.000 2.158 99 D HA -0.194 4.446 4.640 0.000 0.000 0.197 99 D C 1.227 177.626 176.300 0.165 0.000 0.995 99 D CA 1.440 55.545 54.000 0.176 0.000 0.846 99 D CB -0.335 40.536 40.800 0.118 0.000 0.941 99 D HN 0.380 nan 8.370 nan 0.000 0.456 100 N N -1.733 117.085 118.700 0.197 0.000 2.387 100 N HA -0.016 4.724 4.740 0.000 0.000 0.259 100 N C -1.129 174.506 175.510 0.208 0.000 1.369 100 N CA -0.517 52.623 53.050 0.149 0.000 0.867 100 N CB -0.321 38.217 38.487 0.085 0.000 1.341 100 N HN 0.038 nan 8.380 nan 0.000 0.495 101 W N 1.705 123.058 121.300 0.087 0.000 2.900 101 W HA 0.514 5.176 4.660 0.002 0.000 0.336 101 W C -1.708 174.912 176.519 0.169 0.000 1.064 101 W CA -0.783 56.604 57.345 0.071 0.000 1.237 101 W CB 1.314 30.827 29.460 0.088 0.000 1.391 101 W HN -0.086 nan 8.180 nan 0.000 0.468 102 D N 4.780 125.434 120.400 0.423 0.000 2.362 102 D HA 0.297 4.937 4.640 0.000 0.000 0.247 102 D C -1.032 175.357 176.300 0.148 0.000 1.050 102 D CA -0.420 53.740 54.000 0.267 0.000 0.839 102 D CB 1.904 42.768 40.800 0.107 0.000 1.283 102 D HN -0.063 nan 8.370 nan 0.000 0.477 103 F N 1.657 121.656 119.950 0.083 0.000 2.410 103 F HA 0.365 4.892 4.527 0.001 0.000 0.349 103 F C 0.467 176.277 175.800 0.017 0.000 1.117 103 F CA -0.536 57.492 58.000 0.047 0.000 1.104 103 F CB 0.950 39.968 39.000 0.030 0.000 1.122 103 F HN 0.008 nan 8.300 nan 0.000 0.483 104 L N 3.194 124.507 121.223 0.149 0.000 2.334 104 L HA 0.777 5.117 4.340 0.000 0.000 0.273 104 L C 0.095 177.031 176.870 0.111 0.000 1.013 104 L CA -0.516 54.427 54.840 0.172 0.000 0.816 104 L CB 2.259 44.482 42.059 0.273 0.000 1.278 104 L HN 0.783 nan 8.230 nan 0.000 0.431 105 T N -2.802 111.709 114.554 -0.072 0.000 2.612 105 T HA 0.660 5.011 4.350 0.000 0.000 0.296 105 T C 0.170 174.510 174.700 -0.600 0.000 1.148 105 T CA -0.228 61.520 62.100 -0.587 0.000 1.077 105 T CB 1.409 70.046 68.868 -0.385 0.000 1.591 105 T HN 0.976 nan 8.240 nan 0.000 0.479 106 G N 1.103 109.499 108.800 -0.673 0.000 2.520 106 G HA2 0.291 4.251 3.960 0.000 0.000 0.264 106 G HA3 0.291 4.251 3.960 0.000 0.000 0.264 106 G C -0.495 174.308 174.900 -0.162 0.000 1.140 106 G CA 0.173 45.105 45.100 -0.280 0.000 1.012 106 G HN 1.974 nan 8.290 nan 0.000 0.511 107 Y N -2.404 117.835 120.300 -0.101 0.000 2.687 107 Y HA 0.754 5.304 4.550 0.001 0.000 0.338 107 Y C -0.063 175.795 175.900 -0.070 0.000 1.189 107 Y CA -1.479 56.559 58.100 -0.104 0.000 1.097 107 Y CB 0.038 38.342 38.460 -0.261 0.000 1.342 107 Y HN 1.002 nan 8.280 nan 0.000 0.461 108 S N 0.343 116.165 115.700 0.204 0.000 2.645 108 S HA 0.251 4.722 4.470 0.000 0.000 0.266 108 S C 0.841 175.547 174.600 0.177 0.000 1.258 108 S CA 0.140 58.420 58.200 0.133 0.000 0.990 108 S CB 1.752 65.006 63.200 0.091 0.000 0.967 108 S HN 0.900 nan 8.310 nan 0.000 0.556 109 Q N 1.373 121.238 119.800 0.110 0.000 2.096 109 Q HA -0.092 4.249 4.340 0.000 0.000 0.204 109 Q C 2.160 178.199 176.000 0.066 0.000 0.982 109 Q CA 2.407 58.265 55.803 0.091 0.000 0.850 109 Q CB -0.925 27.844 28.738 0.051 0.000 0.901 109 Q HN 0.815 nan 8.270 nan 0.000 0.422 110 S N 0.221 115.954 115.700 0.056 0.000 2.370 110 S HA -0.223 4.247 4.470 0.000 0.000 0.226 110 S C 1.749 176.379 174.600 0.050 0.000 1.033 110 S CA 1.405 59.631 58.200 0.044 0.000 1.011 110 S CB -0.365 62.860 63.200 0.042 0.000 0.852 110 S HN 0.521 nan 8.310 nan 0.000 0.457 111 E N 0.465 120.706 120.200 0.069 0.000 2.031 111 E HA -0.136 4.214 4.350 0.000 0.000 0.193 111 E C 2.163 178.773 176.600 0.017 0.000 0.994 111 E CA 1.248 57.690 56.400 0.069 0.000 0.800 111 E CB -0.201 29.566 29.700 0.113 0.000 0.752 111 E HN 0.349 nan 8.360 nan 0.000 0.447 112 I N 1.189 121.705 120.570 -0.090 0.000 2.286 112 I HA -0.185 3.986 4.170 0.000 0.000 0.248 112 I C 1.948 178.063 176.117 -0.004 0.000 1.115 112 I CA 1.508 62.700 61.300 -0.180 0.000 1.392 112 I CB -0.653 37.151 38.000 -0.326 0.000 1.065 112 I HN 0.308 nan 8.210 nan 0.000 0.418 113 E N -0.350 119.847 120.200 -0.005 0.000 2.058 113 E HA -0.285 4.065 4.350 0.000 0.000 0.194 113 E C 2.268 178.850 176.600 -0.030 0.000 0.997 113 E CA 1.779 58.160 56.400 -0.032 0.000 0.801 113 E CB -0.270 29.418 29.700 -0.020 0.000 0.746 113 E HN 0.670 nan 8.360 nan 0.000 0.450 114 E N -0.061 120.146 120.200 0.011 0.000 2.150 114 E HA -0.161 4.190 4.350 0.000 0.000 0.193 114 E C 1.886 178.502 176.600 0.027 0.000 0.985 114 E CA 0.540 56.946 56.400 0.010 0.000 0.814 114 E CB -0.112 29.611 29.700 0.038 0.000 0.752 114 E HN 0.191 nan 8.360 nan 0.000 0.466 115 F N 1.495 121.405 119.950 -0.066 0.000 2.113 115 F HA -0.141 4.386 4.527 0.000 0.000 0.297 115 F C 2.193 177.949 175.800 -0.074 0.000 1.103 115 F CA 1.487 59.450 58.000 -0.063 0.000 1.248 115 F CB -0.269 38.707 39.000 -0.041 0.000 0.999 115 F HN -0.078 nan 8.300 nan 0.000 0.475 116 A N 0.687 123.463 122.820 -0.073 0.000 1.898 116 A HA -0.139 4.181 4.320 0.000 0.000 0.216 116 A C 2.307 179.744 177.584 -0.245 0.000 1.181 116 A CA 1.652 53.566 52.037 -0.206 0.000 0.620 116 A CB -1.247 17.458 19.000 -0.492 0.000 0.819 116 A HN 0.592 nan 8.150 nan 0.000 0.442 117 L N -0.534 120.566 121.223 -0.205 0.000 2.027 117 L HA -0.187 4.153 4.340 0.000 0.000 0.206 117 L C 2.463 179.185 176.870 -0.247 0.000 1.074 117 L CA 1.934 56.658 54.840 -0.193 0.000 0.745 117 L CB -0.286 41.691 42.059 -0.136 0.000 0.898 117 L HN 0.338 nan 8.230 nan 0.000 0.433 118 K N -0.776 119.471 120.400 -0.254 0.000 2.025 118 K HA -0.098 4.223 4.320 0.000 0.000 0.207 118 K C 2.110 178.464 176.600 -0.410 0.000 1.049 118 K CA 1.677 57.793 56.287 -0.285 0.000 0.933 118 K CB -0.194 32.185 32.500 -0.200 0.000 0.714 118 K HN 0.262 nan 8.250 nan 0.000 0.438 119 S N 0.143 115.485 115.700 -0.596 0.000 2.377 119 S HA 0.018 4.488 4.470 0.000 0.000 0.223 119 S C 1.337 175.390 174.600 -0.912 0.000 1.030 119 S CA 1.029 58.706 58.200 -0.873 0.000 0.970 119 S CB 0.003 62.309 63.200 -1.490 0.000 0.830 119 S HN 0.214 nan 8.310 nan 0.000 0.473 120 F N 0.521 120.227 119.950 -0.407 0.000 2.746 120 F HA 0.335 4.862 4.527 0.000 0.000 0.320 120 F C 0.240 175.852 175.800 -0.313 0.000 1.097 120 F CA -0.406 57.364 58.000 -0.384 0.000 1.195 120 F CB 0.534 39.106 39.000 -0.714 0.000 1.056 120 F HN -0.215 nan 8.300 nan 0.000 0.562 121 K N 0.122 120.349 120.400 -0.288 0.000 3.071 121 K HA -0.203 4.117 4.320 0.000 0.000 0.265 121 K C -0.165 176.383 176.600 -0.086 0.000 1.060 121 K CA 0.783 56.915 56.287 -0.260 0.000 0.767 121 K CB -2.296 29.950 32.500 -0.423 0.000 1.241 121 K HN 0.278 nan 8.250 nan 0.000 0.486 122 A N 0.268 123.037 122.820 -0.086 0.000 2.317 122 A HA 0.681 5.001 4.320 0.000 0.000 0.327 122 A C 0.198 177.695 177.584 -0.146 0.000 1.178 122 A CA -0.638 51.356 52.037 -0.071 0.000 0.817 122 A CB 0.987 19.898 19.000 -0.149 0.000 1.189 122 A HN 0.175 nan 8.150 nan 0.000 0.489 123 I N 3.764 124.282 120.570 -0.085 0.000 2.287 123 I HA 0.365 4.535 4.170 0.000 0.000 0.290 123 I C 0.407 176.472 176.117 -0.086 0.000 1.069 123 I CA -0.591 60.665 61.300 -0.073 0.000 1.237 123 I CB -0.073 37.922 38.000 -0.009 0.000 1.418 123 I HN 0.722 nan 8.210 nan 0.000 0.481 124 V N 3.051 122.871 119.914 -0.155 0.000 2.713 124 V HA 0.934 5.054 4.120 0.000 0.000 0.307 124 V C -0.366 175.695 176.094 -0.055 0.000 1.052 124 V CA -0.663 61.562 62.300 -0.124 0.000 0.967 124 V CB 1.867 33.540 31.823 -0.250 0.000 1.019 124 V HN 0.783 nan 8.190 nan 0.000 0.459 125 K N 1.937 122.323 120.400 -0.023 0.000 2.533 125 K HA 0.511 4.831 4.320 0.000 0.000 0.272 125 K C -0.799 175.774 176.600 -0.045 0.000 0.985 125 K CA -0.661 55.607 56.287 -0.031 0.000 0.876 125 K CB 2.067 34.543 32.500 -0.040 0.000 1.452 125 K HN 0.841 nan 8.250 nan 0.000 0.439 126 K N 2.343 122.706 120.400 -0.062 0.000 2.380 126 K HA 0.191 4.511 4.320 0.000 0.000 0.267 126 K C -2.074 174.394 176.600 -0.220 0.000 0.990 126 K CA -1.311 54.910 56.287 -0.110 0.000 0.946 126 K CB 0.254 32.706 32.500 -0.079 0.000 0.937 126 K HN 0.472 nan 8.250 nan 0.000 0.491 127 P HA 0.016 nan 4.420 nan 0.000 0.272 127 P C -0.714 176.437 177.300 -0.249 0.000 1.230 127 P CA -0.036 62.766 63.100 -0.496 0.000 0.788 127 P CB 0.696 31.860 31.700 -0.892 0.000 0.949 128 E N 0.326 120.415 120.200 -0.185 0.000 2.320 128 E HA 0.303 4.654 4.350 0.000 0.000 0.234 128 E C 1.283 177.836 176.600 -0.078 0.000 1.290 128 E CA 0.422 56.760 56.400 -0.104 0.000 1.545 128 E CB -1.401 28.254 29.700 -0.074 0.000 1.379 128 E HN 0.699 nan 8.360 nan 0.000 0.437 129 G N 0.755 109.499 108.800 -0.094 0.000 2.328 129 G HA2 -0.360 3.600 3.960 0.000 0.000 0.256 129 G HA3 -0.360 3.600 3.960 0.000 0.000 0.256 129 G C 0.092 174.987 174.900 -0.008 0.000 1.014 129 G CA 0.883 45.958 45.100 -0.042 0.000 0.620 129 G HN 0.472 nan 8.290 nan 0.000 0.530 130 E N -0.371 119.812 120.200 -0.028 0.000 2.445 130 E HA 0.769 5.119 4.350 0.000 0.000 0.273 130 E C -1.070 175.549 176.600 0.032 0.000 0.961 130 E CA -0.927 55.502 56.400 0.048 0.000 0.807 130 E CB 1.573 31.305 29.700 0.053 0.000 1.362 130 E HN -0.003 nan 8.360 nan 0.000 0.453 131 D N 0.997 121.494 120.400 0.161 0.000 2.550 131 D HA -0.020 4.620 4.640 0.000 0.000 0.135 131 D C 0.186 176.620 176.300 0.223 0.000 1.072 131 D CA -0.129 53.969 54.000 0.163 0.000 1.405 131 D CB 0.587 41.464 40.800 0.127 0.000 1.961 131 D HN 0.513 nan 8.370 nan 0.000 0.712 132 Q N 0.447 120.331 119.800 0.141 0.000 1.693 132 Q HA -0.228 4.112 4.340 0.000 0.000 0.452 132 Q C 0.703 176.785 176.000 0.138 0.000 1.036 132 Q CA 2.126 58.001 55.803 0.119 0.000 0.860 132 Q CB -1.059 27.728 28.738 0.082 0.000 0.958 132 Q HN 0.675 nan 8.270 nan 0.000 0.399 133 V N -2.999 116.986 119.914 0.118 0.000 2.733 133 V HA 0.658 4.778 4.120 0.000 0.000 0.306 133 V C -0.606 175.540 176.094 0.088 0.000 1.084 133 V CA -1.088 61.292 62.300 0.133 0.000 0.905 133 V CB 1.832 33.731 31.823 0.127 0.000 1.010 133 V HN 0.451 nan 8.190 nan 0.000 0.424 134 I N 5.626 126.235 120.570 0.065 0.000 2.287 134 I HA 0.668 4.838 4.170 0.000 0.000 0.290 134 I C 0.308 176.422 176.117 -0.005 0.000 1.069 134 I CA 0.498 61.767 61.300 -0.052 0.000 1.237 134 I CB -0.432 37.479 38.000 -0.149 0.000 1.418 134 I HN 1.058 nan 8.210 nan 0.000 0.481 135 H N 2.503 121.602 119.070 0.049 0.000 3.229 135 H HA -0.148 4.408 4.556 0.000 0.000 0.149 135 H C -0.193 175.161 175.328 0.043 0.000 1.030 135 H CA -0.877 55.194 56.048 0.038 0.000 0.813 135 H CB -0.341 29.440 29.762 0.032 0.000 1.910 135 H HN 0.436 nan 8.280 nan 0.000 0.270 136 Q N 0.417 120.321 119.800 0.173 0.000 2.614 136 Q HA 0.252 4.592 4.340 0.000 0.000 0.244 136 Q C -0.262 175.811 176.000 0.123 0.000 1.097 136 Q CA 0.766 56.627 55.803 0.096 0.000 0.986 136 Q CB 1.128 29.892 28.738 0.045 0.000 1.308 136 Q HN 0.413 nan 8.270 nan 0.000 0.546 137 S N -0.166 115.586 115.700 0.086 0.000 2.566 137 S HA 0.444 4.914 4.470 0.000 0.000 0.273 137 S C -1.209 173.410 174.600 0.031 0.000 1.157 137 S CA -0.379 57.898 58.200 0.128 0.000 0.938 137 S CB 1.068 64.380 63.200 0.187 0.000 1.087 137 S HN 0.620 nan 8.310 nan 0.000 0.474 138 S N 3.952 119.678 115.700 0.043 0.000 2.607 138 S HA 0.851 5.321 4.470 0.000 0.000 0.303 138 S C -1.139 173.446 174.600 -0.025 0.000 1.086 138 S CA -0.562 57.536 58.200 -0.170 0.000 0.995 138 S CB 0.752 63.715 63.200 -0.395 0.000 1.084 138 S HN 0.431 nan 8.310 nan 0.000 0.507 139 F N 1.674 121.473 119.950 -0.252 0.000 2.421 139 F HA 0.528 5.054 4.527 -0.001 0.000 0.337 139 F C -0.474 175.165 175.800 -0.268 0.000 1.105 139 F CA -1.660 56.262 58.000 -0.131 0.000 1.049 139 F CB 0.747 39.743 39.000 -0.007 0.000 1.139 139 F HN 0.581 nan 8.300 nan 0.000 0.479 140 Y N 2.855 123.283 120.300 0.212 0.000 2.393 140 Y HA 0.524 5.074 4.550 -0.001 0.000 0.341 140 Y C -0.461 175.480 175.900 0.067 0.000 0.988 140 Y CA -1.201 56.984 58.100 0.141 0.000 1.078 140 Y CB 1.886 40.428 38.460 0.137 0.000 1.203 140 Y HN 0.378 nan 8.280 nan 0.000 0.453 141 L N 4.196 125.541 121.223 0.205 0.000 2.264 141 L HA 0.697 5.038 4.340 0.000 0.000 0.289 141 L C -1.205 175.613 176.870 -0.087 0.000 1.044 141 L CA -0.479 54.391 54.840 0.051 0.000 0.807 141 L CB 0.752 42.900 42.059 0.148 0.000 1.192 141 L HN 0.451 nan 8.230 nan 0.000 0.425 142 V N 5.330 125.022 119.914 -0.370 0.000 2.417 142 V HA 0.695 4.815 4.120 0.000 0.000 0.291 142 V C 0.902 176.772 176.094 -0.374 0.000 1.024 142 V CA -0.358 61.627 62.300 -0.526 0.000 0.861 142 V CB 1.058 32.137 31.823 -1.240 0.000 0.985 142 V HN 0.915 nan 8.190 nan 0.000 0.436 143 G N 4.412 113.117 108.800 -0.159 0.000 2.616 143 G HA2 0.376 4.336 3.960 0.000 0.000 0.268 143 G HA3 0.376 4.336 3.960 0.000 0.000 0.268 143 G C -1.240 173.708 174.900 0.080 0.000 1.213 143 G CA -0.892 44.191 45.100 -0.028 0.000 0.926 143 G HN 0.584 nan 8.290 nan 0.000 0.523 144 P HA 0.029 nan 4.420 nan 0.000 0.230 144 P C 0.226 177.606 177.300 0.133 0.000 1.158 144 P CA 0.924 64.111 63.100 0.146 0.000 0.769 144 P CB 0.513 32.270 31.700 0.094 0.000 0.807 145 D N -0.757 119.703 120.400 0.101 0.000 2.501 145 D HA 0.204 4.844 4.640 0.000 0.000 0.226 145 D C 1.164 177.521 176.300 0.095 0.000 1.198 145 D CA 0.065 54.114 54.000 0.082 0.000 0.830 145 D CB 0.091 40.920 40.800 0.047 0.000 1.014 145 D HN 0.095 nan 8.370 nan 0.000 0.496 146 G N 1.783 110.674 108.800 0.152 0.000 2.147 146 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 146 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 146 G C 0.281 175.222 174.900 0.068 0.000 1.005 146 G CA 0.007 45.214 45.100 0.179 0.000 0.713 146 G HN 0.218 nan 8.290 nan 0.000 0.515 147 K N 0.051 120.456 120.400 0.009 0.000 2.159 147 K HA 0.532 4.853 4.320 0.000 0.000 0.266 147 K C 0.502 177.049 176.600 -0.089 0.000 0.975 147 K CA -0.827 55.436 56.287 -0.040 0.000 0.865 147 K CB 2.328 34.805 32.500 -0.039 0.000 1.087 147 K HN 0.027 nan 8.250 nan 0.000 0.446 148 V N 5.420 125.271 119.914 -0.106 0.000 2.479 148 V HA 0.009 4.129 4.120 0.000 0.000 0.281 148 V C 1.281 177.272 176.094 -0.171 0.000 1.031 148 V CA 0.234 62.479 62.300 -0.092 0.000 1.038 148 V CB 0.338 32.156 31.823 -0.008 0.000 0.981 148 V HN 0.731 nan 8.190 nan 0.000 0.478 149 L N 2.898 124.048 121.223 -0.122 0.000 2.425 149 L HA 0.376 4.716 4.340 0.000 0.000 0.215 149 L C 0.742 177.512 176.870 -0.168 0.000 1.065 149 L CA 0.472 55.230 54.840 -0.138 0.000 0.842 149 L CB 0.149 42.159 42.059 -0.081 0.000 1.033 149 L HN 0.522 nan 8.230 nan 0.000 0.474 150 K N -0.105 120.200 120.400 -0.158 0.000 2.568 150 K HA 0.285 4.605 4.320 0.000 0.000 0.273 150 K C -1.903 174.472 176.600 -0.375 0.000 0.951 150 K CA -0.608 55.489 56.287 -0.317 0.000 0.854 150 K CB 2.120 34.390 32.500 -0.382 0.000 1.424 150 K HN -0.034 nan 8.250 nan 0.000 0.427 151 D N 0.933 120.983 120.400 -0.584 0.000 2.527 151 D HA 0.458 5.098 4.640 0.000 0.000 0.233 151 D C -0.913 174.885 176.300 -0.838 0.000 1.063 151 D CA -0.328 53.314 54.000 -0.596 0.000 0.880 151 D CB 1.259 41.849 40.800 -0.351 0.000 1.457 151 D HN 0.375 nan 8.370 nan 0.000 0.475 152 Y N -1.019 119.146 120.300 -0.225 0.000 2.625 152 Y HA 0.303 4.852 4.550 -0.001 0.000 0.338 152 Y C 0.069 175.785 175.900 -0.306 0.000 1.123 152 Y CA -1.217 56.757 58.100 -0.210 0.000 1.046 152 Y CB 1.550 39.915 38.460 -0.159 0.000 1.299 152 Y HN 0.363 nan 8.280 nan 0.000 0.464 153 N N 0.116 118.735 118.700 -0.135 0.000 2.420 153 N HA 0.272 5.012 4.740 0.000 0.000 0.262 153 N C 0.694 175.896 175.510 -0.513 0.000 1.144 153 N CA 0.116 53.015 53.050 -0.251 0.000 0.952 153 N CB 0.538 38.916 38.487 -0.181 0.000 1.081 153 N HN 0.954 nan 8.380 nan 0.000 0.480 154 G N 2.222 110.611 108.800 -0.683 0.000 3.141 154 G HA2 0.122 4.082 3.960 0.000 0.000 0.218 154 G HA3 0.122 4.082 3.960 0.000 0.000 0.218 154 G C 1.031 175.753 174.900 -0.297 0.000 1.170 154 G CA 0.531 44.940 45.100 -1.151 0.000 0.769 154 G HN 0.560 nan 8.290 nan 0.000 0.546 155 V N -0.000 119.830 119.914 -0.140 0.000 2.908 155 V HA 0.449 4.569 4.120 0.000 0.000 0.240 155 V C 0.685 176.854 176.094 0.126 0.000 1.117 155 V CA 1.246 63.579 62.300 0.055 0.000 1.133 155 V CB 0.074 31.917 31.823 0.033 0.000 0.857 155 V HN 0.415 nan 8.190 nan 0.000 0.478 156 E N -0.554 119.615 120.200 -0.052 0.000 2.352 156 E HA 0.343 4.694 4.350 0.000 0.000 0.280 156 E C -0.944 175.544 176.600 -0.188 0.000 0.930 156 E CA -0.652 55.702 56.400 -0.076 0.000 0.765 156 E CB 0.929 30.624 29.700 -0.008 0.000 1.219 156 E HN 0.135 nan 8.360 nan 0.000 0.434 157 N N 0.841 119.421 118.700 -0.199 0.000 2.721 157 N HA -0.138 4.602 4.740 0.000 0.000 0.249 157 N C -0.839 174.483 175.510 -0.313 0.000 1.072 157 N CA 1.492 54.422 53.050 -0.200 0.000 0.710 157 N CB -1.635 36.784 38.487 -0.113 0.000 0.993 157 N HN 0.708 nan 8.380 nan 0.000 0.547 158 T N 2.083 116.308 114.554 -0.548 0.000 2.822 158 T HA 0.097 4.448 4.350 0.000 0.000 0.288 158 T C -1.654 172.631 174.700 -0.692 0.000 0.991 158 T CA -0.364 61.307 62.100 -0.715 0.000 1.176 158 T CB 0.772 69.000 68.868 -1.066 0.000 0.951 158 T HN 0.127 nan 8.240 nan 0.000 0.526 159 P HA 0.146 nan 4.420 nan 0.000 0.237 159 P C 0.093 177.238 177.300 -0.259 0.000 1.788 159 P CA -0.307 62.641 63.100 -0.254 0.000 1.061 159 P CB -0.121 31.503 31.700 -0.127 0.000 1.967 160 Y N 0.885 121.113 120.300 -0.121 0.000 2.128 160 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 160 Y C 2.201 178.035 175.900 -0.110 0.000 1.154 160 Y CA 1.756 59.789 58.100 -0.111 0.000 1.149 160 Y CB -0.893 37.529 38.460 -0.064 0.000 0.976 160 Y HN 0.218 nan 8.280 nan 0.000 0.505 161 D N -0.395 120.050 120.400 0.074 0.000 2.178 161 D HA -0.164 4.476 4.640 0.000 0.000 0.202 161 D C 1.684 177.975 176.300 -0.016 0.000 0.974 161 D CA 1.503 55.517 54.000 0.024 0.000 0.841 161 D CB -0.339 40.477 40.800 0.026 0.000 0.953 161 D HN 0.385 nan 8.370 nan 0.000 0.478 162 D N 0.531 120.907 120.400 -0.040 0.000 2.117 162 D HA -0.125 4.515 4.640 0.000 0.000 0.197 162 D C 2.219 178.466 176.300 -0.087 0.000 0.987 162 D CA 0.608 54.587 54.000 -0.034 0.000 0.829 162 D CB -0.018 40.781 40.800 -0.002 0.000 0.961 162 D HN -0.030 nan 8.370 nan 0.000 0.460 163 I N -0.171 120.242 120.570 -0.261 0.000 2.163 163 I HA -0.233 3.938 4.170 0.000 0.000 0.243 163 I C 2.823 178.852 176.117 -0.147 0.000 1.085 163 I CA 0.737 61.792 61.300 -0.408 0.000 1.347 163 I CB -1.181 36.473 38.000 -0.576 0.000 1.044 163 I HN 0.199 nan 8.210 nan 0.000 0.408 164 I N 0.267 120.787 120.570 -0.082 0.000 2.286 164 I HA -0.231 3.939 4.170 0.000 0.000 0.248 164 I C 2.815 178.922 176.117 -0.018 0.000 1.115 164 I CA 1.776 63.055 61.300 -0.036 0.000 1.392 164 I CB -1.434 36.557 38.000 -0.013 0.000 1.065 164 I HN 0.635 nan 8.210 nan 0.000 0.418 165 S N -0.092 115.600 115.700 -0.012 0.000 2.383 165 S HA -0.238 4.232 4.470 0.000 0.000 0.227 165 S C 1.748 176.356 174.600 0.013 0.000 1.026 165 S CA 1.811 60.013 58.200 0.003 0.000 0.981 165 S CB -0.521 62.683 63.200 0.006 0.000 0.818 165 S HN 0.609 nan 8.310 nan 0.000 0.472 166 D N 0.892 121.306 120.400 0.024 0.000 2.144 166 D HA -0.022 4.618 4.640 0.000 0.000 0.200 166 D C 2.112 178.434 176.300 0.038 0.000 0.978 166 D CA 0.923 54.954 54.000 0.053 0.000 0.833 166 D CB -0.573 40.304 40.800 0.130 0.000 0.961 166 D HN 0.308 nan 8.370 nan 0.000 0.470 167 V N 0.911 120.837 119.914 0.019 0.000 2.261 167 V HA -0.269 3.851 4.120 0.000 0.000 0.246 167 V C 2.351 178.455 176.094 0.017 0.000 1.047 167 V CA 1.672 63.981 62.300 0.014 0.000 1.015 167 V CB -0.331 31.491 31.823 -0.002 0.000 0.642 167 V HN 0.120 nan 8.190 nan 0.000 0.446 168 K N 0.231 120.638 120.400 0.012 0.000 2.032 168 K HA -0.202 4.118 4.320 0.000 0.000 0.209 168 K C 2.504 179.113 176.600 0.015 0.000 1.048 168 K CA 1.856 58.151 56.287 0.013 0.000 0.927 168 K CB -0.480 32.026 32.500 0.009 0.000 0.712 168 K HN 0.479 nan 8.250 nan 0.000 0.441 169 S N 0.405 116.114 115.700 0.015 0.000 2.382 169 S HA -0.122 4.348 4.470 0.000 0.000 0.228 169 S C 2.076 176.684 174.600 0.015 0.000 1.027 169 S CA 1.175 59.384 58.200 0.014 0.000 0.991 169 S CB -0.232 62.977 63.200 0.014 0.000 0.823 169 S HN 0.328 nan 8.310 nan 0.000 0.469 170 A N 0.832 123.663 122.820 0.018 0.000 2.019 170 A HA 0.047 4.367 4.320 0.000 0.000 0.219 170 A C 2.301 179.900 177.584 0.024 0.000 1.164 170 A CA 1.709 53.755 52.037 0.016 0.000 0.644 170 A CB -0.886 18.123 19.000 0.015 0.000 0.805 170 A HN 0.615 nan 8.150 nan 0.000 0.449 171 S N 0.113 115.829 115.700 0.026 0.000 2.515 171 S HA -0.016 4.454 4.470 0.000 0.000 0.231 171 S C 1.157 175.772 174.600 0.024 0.000 0.987 171 S CA 0.772 58.990 58.200 0.031 0.000 0.936 171 S CB -0.677 62.541 63.200 0.029 0.000 0.766 171 S HN 0.829 nan 8.310 nan 0.000 0.528 172 T N 0.720 115.285 114.554 0.019 0.000 2.898 172 T HA 0.353 4.703 4.350 0.000 0.000 0.301 172 T C 0.365 175.074 174.700 0.015 0.000 1.049 172 T CA -0.566 61.543 62.100 0.015 0.000 1.095 172 T CB 0.477 69.352 68.868 0.011 0.000 0.976 172 T HN 0.017 nan 8.240 nan 0.000 0.539 173 L N 1.893 123.124 121.223 0.013 0.000 3.632 173 L HA -0.174 4.166 4.340 0.000 0.000 0.510 173 L C 0.083 176.962 176.870 0.015 0.000 1.299 173 L CA 1.658 56.505 54.840 0.012 0.000 0.829 173 L CB -2.427 39.638 42.059 0.010 0.000 1.559 173 L HN 1.271 nan 8.230 nan 0.000 0.857 174 K N 0.000 120.410 120.400 0.017 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.299 56.287 0.020 0.000 0.838 174 K CB 0.000 32.515 32.500 0.025 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543