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 3rab_1_A DATA FIRST_RESID 18 DATA SEQUENCE NFDYMFKILI IGNSSVGKTS FLFRYADDSF TPAFVSTVGI DFKVKTIYRN DATA SEQUENCE DKRIKLQIWD TAGQERYRTI TTAYYRGAMG FILMYDITNE ESFNAVQDWS DATA SEQUENCE TQIKTYSWDN AQVLLVGNKC DMEDERVVSS ERGRQLADHL GFEFFEASAK DATA SEQUENCE DNINVKQTFE RLVDVICEK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.534 175.510 0.040 0.000 1.280 18 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 18 N CB 0.000 38.507 38.487 0.034 0.000 1.341 19 F N -2.765 117.132 119.950 -0.089 0.000 2.719 19 F HA 0.717 5.275 4.527 0.052 0.000 0.309 19 F C -0.708 174.990 175.800 -0.171 0.000 1.138 19 F CA -1.016 56.906 58.000 -0.130 0.000 0.943 19 F CB 0.684 39.602 39.000 -0.137 0.000 1.304 19 F HN -0.213 nan 8.300 nan 0.000 0.445 20 D N -0.182 120.238 120.400 0.032 0.000 2.338 20 D HA 0.099 4.770 4.640 0.051 0.000 0.208 20 D C -0.694 175.313 176.300 -0.489 0.000 0.997 20 D CA 1.427 55.255 54.000 -0.287 0.000 0.880 20 D CB 0.472 41.067 40.800 -0.342 0.000 0.980 20 D HN 0.414 nan 8.370 nan 0.000 0.509 21 Y N -0.521 119.865 120.300 0.143 0.000 2.544 21 Y HA 0.415 4.995 4.550 0.051 0.000 0.342 21 Y C -0.489 175.226 175.900 -0.310 0.000 1.062 21 Y CA -0.911 57.180 58.100 -0.016 0.000 1.023 21 Y CB 2.022 40.346 38.460 -0.227 0.000 1.308 21 Y HN -0.323 nan 8.280 nan 0.000 0.457 22 M N 3.426 122.936 119.600 -0.150 0.000 2.204 22 M HA 0.593 5.103 4.480 0.051 0.000 0.293 22 M C -2.297 174.029 176.300 0.044 0.000 0.994 22 M CA -0.499 54.554 55.300 -0.412 0.000 0.925 22 M CB 0.943 33.127 32.600 -0.694 0.000 1.577 22 M HN 0.535 nan 8.290 nan 0.000 0.439 23 F N 3.728 123.622 119.950 -0.094 0.000 2.427 23 F HA 0.476 5.033 4.527 0.050 0.000 0.346 23 F C 0.116 175.895 175.800 -0.035 0.000 1.120 23 F CA -1.142 56.834 58.000 -0.040 0.000 1.033 23 F CB 1.346 40.332 39.000 -0.023 0.000 1.126 23 F HN 0.477 nan 8.300 nan 0.000 0.462 24 K N 4.849 125.355 120.400 0.177 0.000 2.248 24 K HA 0.608 4.959 4.320 0.051 0.000 0.281 24 K C -1.074 175.564 176.600 0.063 0.000 1.054 24 K CA -0.134 56.236 56.287 0.138 0.000 0.903 24 K CB 0.475 33.059 32.500 0.141 0.000 1.077 24 K HN 0.663 nan 8.250 nan 0.000 0.474 25 I N 5.010 125.635 120.570 0.091 0.000 2.509 25 I HA 0.302 4.502 4.170 0.051 0.000 0.293 25 I C -1.053 175.066 176.117 0.004 0.000 1.020 25 I CA -1.246 60.048 61.300 -0.009 0.000 1.088 25 I CB 1.714 39.776 38.000 0.102 0.000 1.267 25 I HN 0.446 nan 8.210 nan 0.000 0.430 26 L N 6.623 127.706 121.223 -0.233 0.000 2.346 26 L HA 0.551 4.922 4.340 0.051 0.000 0.276 26 L C -0.533 176.283 176.870 -0.090 0.000 1.006 26 L CA -0.197 54.555 54.840 -0.146 0.000 0.817 26 L CB 1.867 43.714 42.059 -0.353 0.000 1.272 26 L HN 0.371 nan 8.230 nan 0.000 0.421 27 I N 4.954 125.524 120.570 0.000 0.000 2.330 27 I HA 0.496 4.697 4.170 0.051 0.000 0.289 27 I C -0.238 175.831 176.117 -0.080 0.000 1.001 27 I CA -0.505 60.764 61.300 -0.053 0.000 1.193 27 I CB 0.998 38.998 38.000 -0.001 0.000 1.345 27 I HN 0.522 nan 8.210 nan 0.000 0.461 28 I N 2.772 123.235 120.570 -0.178 0.000 3.002 28 I HA 1.083 5.283 4.170 0.051 0.000 0.310 28 I C -0.011 175.683 176.117 -0.704 0.000 1.087 28 I CA -0.620 60.457 61.300 -0.373 0.000 1.017 28 I CB 2.455 40.282 38.000 -0.288 0.000 1.226 28 I HN 0.653 nan 8.210 nan 0.000 0.443 29 G N 2.009 110.029 108.800 -1.300 0.000 2.347 29 G HA2 0.011 4.002 3.960 0.051 0.000 0.321 29 G HA3 0.011 4.002 3.960 0.051 0.000 0.321 29 G C -1.632 173.002 174.900 -0.443 0.000 1.412 29 G CA -1.063 43.294 45.100 -1.238 0.000 0.990 29 G HN 0.839 nan 8.290 nan 0.000 0.637 30 N N -0.067 118.707 118.700 0.123 0.000 2.329 30 N HA 0.339 5.109 4.740 0.051 0.000 0.237 30 N C 0.883 176.518 175.510 0.209 0.000 1.258 30 N CA 0.729 53.998 53.050 0.365 0.000 0.866 30 N CB 0.987 39.691 38.487 0.361 0.000 1.102 30 N HN 0.749 nan 8.380 nan 0.000 0.440 31 S N 0.520 116.377 115.700 0.262 0.000 2.549 31 S HA 0.182 4.683 4.470 0.051 0.000 0.286 31 S C 0.682 175.391 174.600 0.182 0.000 1.314 31 S CA 0.630 58.984 58.200 0.257 0.000 1.062 31 S CB -0.219 63.176 63.200 0.325 0.000 0.865 31 S HN 1.010 nan 8.310 nan 0.000 0.498 32 S N 1.137 116.876 115.700 0.065 0.000 3.018 32 S HA -0.218 4.282 4.470 0.051 0.000 0.274 32 S C 0.870 175.359 174.600 -0.186 0.000 1.300 32 S CA 1.214 59.225 58.200 -0.315 0.000 1.179 32 S CB -2.881 60.129 63.200 -0.317 0.000 1.427 32 S HN 1.845 nan 8.310 nan 0.000 0.668 33 V N -1.245 118.633 119.914 -0.059 0.000 3.041 33 V HA 0.601 4.751 4.120 0.051 0.000 0.260 33 V C 2.011 178.070 176.094 -0.057 0.000 1.105 33 V CA 1.112 63.389 62.300 -0.038 0.000 1.125 33 V CB -0.927 30.890 31.823 -0.011 0.000 0.730 33 V HN 2.279 nan 8.190 nan 0.000 0.479 34 G N 0.317 109.085 108.800 -0.053 0.000 2.151 34 G HA2 -0.191 3.800 3.960 0.051 0.000 0.156 34 G HA3 -0.191 3.800 3.960 0.051 0.000 0.156 34 G C 0.449 175.393 174.900 0.073 0.000 1.017 34 G CA 0.259 45.374 45.100 0.025 0.000 0.686 34 G HN 0.489 nan 8.290 nan 0.000 0.503 35 K N -0.477 119.936 120.400 0.022 0.000 2.057 35 K HA -0.017 4.334 4.320 0.051 0.000 0.206 35 K C 2.516 179.207 176.600 0.151 0.000 1.050 35 K CA 1.717 58.029 56.287 0.042 0.000 0.935 35 K CB -0.197 32.291 32.500 -0.020 0.000 0.715 35 K HN 0.286 nan 8.250 nan 0.000 0.439 36 T N 0.944 115.567 114.554 0.116 0.000 2.777 36 T HA -0.083 4.298 4.350 0.051 0.000 0.266 36 T C 2.085 176.900 174.700 0.192 0.000 1.040 36 T CA 1.405 63.571 62.100 0.111 0.000 1.141 36 T CB -0.125 68.765 68.868 0.036 0.000 0.868 36 T HN 0.134 nan 8.240 nan 0.000 0.444 37 S N 1.028 116.862 115.700 0.224 0.000 2.382 37 S HA -0.040 4.460 4.470 0.051 0.000 0.228 37 S C 1.628 176.464 174.600 0.393 0.000 1.027 37 S CA 0.780 59.185 58.200 0.341 0.000 0.991 37 S CB -0.504 62.915 63.200 0.366 0.000 0.823 37 S HN 0.427 nan 8.310 nan 0.000 0.469 38 F N 1.890 121.954 119.950 0.189 0.000 2.095 38 F HA -0.109 4.443 4.527 0.042 0.000 0.298 38 F C 1.977 177.943 175.800 0.278 0.000 1.104 38 F CA 1.021 59.131 58.000 0.185 0.000 1.232 38 F CB -0.401 38.657 39.000 0.096 0.000 0.987 38 F HN 0.154 nan 8.300 nan 0.000 0.475 39 L N -0.903 120.577 121.223 0.427 0.000 2.056 39 L HA -0.159 4.211 4.340 0.051 0.000 0.207 39 L C 2.122 179.143 176.870 0.250 0.000 1.078 39 L CA 1.639 56.673 54.840 0.322 0.000 0.749 39 L CB -1.388 40.825 42.059 0.257 0.000 0.901 39 L HN 0.165 nan 8.230 nan 0.000 0.433 40 F N 0.648 120.639 119.950 0.069 0.000 2.134 40 F HA -0.188 4.363 4.527 0.040 0.000 0.299 40 F C 2.692 178.499 175.800 0.012 0.000 1.097 40 F CA 1.808 59.819 58.000 0.019 0.000 1.264 40 F CB -0.473 38.544 39.000 0.028 0.000 1.001 40 F HN 0.184 nan 8.300 nan 0.000 0.479 41 R N -0.653 119.888 120.500 0.069 0.000 2.066 41 R HA -0.210 4.161 4.340 0.051 0.000 0.232 41 R C 2.205 178.455 176.300 -0.084 0.000 1.131 41 R CA 1.877 57.931 56.100 -0.075 0.000 0.955 41 R CB -1.642 28.628 30.300 -0.049 0.000 0.851 41 R HN 0.329 nan 8.270 nan 0.000 0.432 42 Y N 0.269 120.441 120.300 -0.214 0.000 2.114 42 Y HA -0.046 4.533 4.550 0.048 0.000 0.284 42 Y C 2.045 177.780 175.900 -0.274 0.000 1.143 42 Y CA 1.856 59.771 58.100 -0.308 0.000 1.135 42 Y CB -0.745 37.388 38.460 -0.545 0.000 0.980 42 Y HN 0.189 nan 8.280 nan 0.000 0.499 43 A N -0.884 121.774 122.820 -0.271 0.000 1.935 43 A HA -0.031 4.320 4.320 0.051 0.000 0.214 43 A C 1.471 178.928 177.584 -0.211 0.000 1.178 43 A CA 1.648 53.502 52.037 -0.305 0.000 0.640 43 A CB -0.239 18.663 19.000 -0.162 0.000 0.825 43 A HN 0.521 nan 8.150 nan 0.000 0.447 44 D N -1.506 118.796 120.400 -0.163 0.000 2.500 44 D HA 0.107 4.777 4.640 0.051 0.000 0.217 44 D C -0.421 175.710 176.300 -0.282 0.000 1.159 44 D CA 0.455 54.340 54.000 -0.191 0.000 0.828 44 D CB 0.337 41.068 40.800 -0.115 0.000 1.039 44 D HN 0.315 nan 8.370 nan 0.000 0.512 45 D N 0.871 121.108 120.400 -0.273 0.000 2.751 45 D HA -0.163 4.507 4.640 0.051 0.000 0.233 45 D C -0.958 175.149 176.300 -0.321 0.000 1.149 45 D CA 0.594 54.449 54.000 -0.242 0.000 0.682 45 D CB -0.926 39.769 40.800 -0.175 0.000 1.068 45 D HN 0.000 nan 8.370 nan 0.000 0.429 46 S N -0.259 115.087 115.700 -0.590 0.000 2.599 46 S HA 0.834 5.335 4.470 0.051 0.000 0.294 46 S C -0.754 173.472 174.600 -0.622 0.000 1.094 46 S CA -0.804 56.924 58.200 -0.785 0.000 0.931 46 S CB 2.083 64.423 63.200 -1.433 0.000 1.093 46 S HN 0.289 nan 8.310 nan 0.000 0.488 47 F N 0.976 120.714 119.950 -0.352 0.000 2.628 47 F HA 0.595 5.135 4.527 0.022 0.000 0.309 47 F C -0.833 175.054 175.800 0.144 0.000 1.108 47 F CA -0.122 57.878 58.000 0.001 0.000 0.971 47 F CB 1.917 40.906 39.000 -0.019 0.000 1.279 47 F HN 0.524 nan 8.300 nan 0.000 0.441 48 T N 6.298 120.421 114.554 -0.719 0.000 2.841 48 T HA 0.464 4.845 4.350 0.051 0.000 0.285 48 T C -2.352 171.823 174.700 -0.875 0.000 0.991 48 T CA -1.817 59.971 62.100 -0.519 0.000 0.966 48 T CB 1.847 70.629 68.868 -0.144 0.000 0.962 48 T HN 0.458 nan 8.240 nan 0.000 0.438 49 P HA 0.206 nan 4.420 nan 0.000 0.226 49 P C 0.097 177.348 177.300 -0.081 0.000 1.153 49 P CA 0.170 63.171 63.100 -0.165 0.000 0.777 49 P CB 0.068 31.797 31.700 0.048 0.000 0.794 50 A N 0.135 122.906 122.820 -0.082 0.000 2.445 50 A HA 0.252 4.603 4.320 0.051 0.000 0.242 50 A C -0.391 177.248 177.584 0.092 0.000 1.075 50 A CA 0.031 52.076 52.037 0.013 0.000 0.777 50 A CB -0.497 18.500 19.000 -0.005 0.000 1.013 50 A HN 0.076 nan 8.150 nan 0.000 0.493 51 F N 3.698 123.622 119.950 -0.042 0.000 2.293 51 F HA 0.491 5.060 4.527 0.071 0.000 0.370 51 F C -0.622 175.160 175.800 -0.029 0.000 1.090 51 F CA -1.552 56.433 58.000 -0.026 0.000 1.133 51 F CB 0.878 39.882 39.000 0.007 0.000 1.360 51 F HN 0.164 nan 8.300 nan 0.000 0.489 52 V N 5.195 125.242 119.914 0.222 0.000 2.257 52 V HA 0.194 4.344 4.120 0.051 0.000 0.269 52 V C 0.565 176.665 176.094 0.009 0.000 1.040 52 V CA -0.759 61.533 62.300 -0.013 0.000 0.813 52 V CB 0.656 32.456 31.823 -0.038 0.000 1.065 52 V HN 0.762 nan 8.190 nan 0.000 0.457 53 S N 3.676 119.265 115.700 -0.184 0.000 2.558 53 S HA 0.066 4.566 4.470 0.051 0.000 0.293 53 S C 0.687 175.279 174.600 -0.014 0.000 1.292 53 S CA 0.081 58.249 58.200 -0.053 0.000 1.063 53 S CB 0.258 63.332 63.200 -0.211 0.000 0.831 53 S HN 0.792 nan 8.310 nan 0.000 0.499 54 T N 5.092 119.659 114.554 0.021 0.000 2.851 54 T HA 0.204 4.585 4.350 0.051 0.000 0.298 54 T C -0.109 174.459 174.700 -0.220 0.000 0.977 54 T CA -0.433 61.623 62.100 -0.073 0.000 1.126 54 T CB 0.624 69.462 68.868 -0.050 0.000 0.916 54 T HN 0.458 nan 8.240 nan 0.000 0.529 55 V N 4.832 124.587 119.914 -0.264 0.000 2.338 55 V HA 0.474 4.624 4.120 0.051 0.000 0.255 55 V C 1.439 177.167 176.094 -0.611 0.000 1.082 55 V CA 0.694 62.727 62.300 -0.445 0.000 0.951 55 V CB -0.524 31.206 31.823 -0.155 0.000 1.102 55 V HN 1.255 nan 8.190 nan 0.000 0.489 56 G N 5.055 113.074 108.800 -1.301 0.000 4.766 56 G HA2 -0.283 3.707 3.960 0.051 0.000 0.314 56 G HA3 -0.283 3.707 3.960 0.051 0.000 0.314 56 G C -0.092 174.651 174.900 -0.263 0.000 1.427 56 G CA 0.663 45.372 45.100 -0.651 0.000 1.024 56 G HN 0.803 nan 8.290 nan 0.000 0.754 57 I N 0.316 120.798 120.570 -0.146 0.000 2.842 57 I HA 0.603 4.803 4.170 0.051 0.000 0.297 57 I C -1.982 174.160 176.117 0.042 0.000 1.380 57 I CA -0.671 60.593 61.300 -0.061 0.000 1.018 57 I CB 2.263 40.145 38.000 -0.198 0.000 1.311 57 I HN 0.583 nan 8.210 nan 0.000 0.439 58 D N 4.107 124.567 120.400 0.100 0.000 2.592 58 D HA 0.702 5.373 4.640 0.051 0.000 0.263 58 D C -1.659 174.696 176.300 0.093 0.000 1.132 58 D CA 0.018 54.051 54.000 0.054 0.000 0.996 58 D CB 2.257 43.008 40.800 -0.082 0.000 1.442 58 D HN 0.341 nan 8.370 nan 0.000 0.486 59 F N -1.312 118.483 119.950 -0.260 0.000 2.693 59 F HA 0.674 5.233 4.527 0.052 0.000 0.309 59 F C -1.700 173.880 175.800 -0.366 0.000 1.129 59 F CA -0.851 56.839 58.000 -0.516 0.000 0.948 59 F CB 1.391 39.585 39.000 -1.343 0.000 1.315 59 F HN 0.084 nan 8.300 nan 0.000 0.447 60 K N 2.305 122.621 120.400 -0.140 0.000 2.513 60 K HA 0.627 4.978 4.320 0.051 0.000 0.251 60 K C -1.853 174.727 176.600 -0.032 0.000 0.939 60 K CA -1.033 55.173 56.287 -0.136 0.000 0.793 60 K CB 3.120 35.546 32.500 -0.123 0.000 1.241 60 K HN 0.587 nan 8.250 nan 0.000 0.431 61 V N 2.963 122.869 119.914 -0.015 0.000 2.439 61 V HA 0.373 4.524 4.120 0.051 0.000 0.282 61 V C -0.238 175.795 176.094 -0.102 0.000 1.039 61 V CA -0.462 61.808 62.300 -0.049 0.000 0.913 61 V CB 1.341 33.157 31.823 -0.011 0.000 0.983 61 V HN 0.639 nan 8.190 nan 0.000 0.460 62 K N 2.682 122.999 120.400 -0.138 0.000 2.541 62 K HA 0.482 4.833 4.320 0.051 0.000 0.250 62 K C -0.902 175.579 176.600 -0.198 0.000 0.950 62 K CA -0.407 55.767 56.287 -0.188 0.000 0.805 62 K CB 1.843 34.169 32.500 -0.289 0.000 1.166 62 K HN 0.697 nan 8.250 nan 0.000 0.430 63 T N 5.394 119.829 114.554 -0.198 0.000 2.771 63 T HA 0.371 4.751 4.350 0.051 0.000 0.291 63 T C 0.242 174.690 174.700 -0.420 0.000 0.954 63 T CA -0.540 61.384 62.100 -0.294 0.000 1.045 63 T CB 0.062 68.782 68.868 -0.246 0.000 0.917 63 T HN 0.565 nan 8.240 nan 0.000 0.484 64 I N -0.201 120.076 120.570 -0.489 0.000 2.910 64 I HA 0.738 4.939 4.170 0.051 0.000 0.310 64 I C -1.530 174.165 176.117 -0.704 0.000 1.043 64 I CA -1.525 59.529 61.300 -0.410 0.000 1.053 64 I CB 1.725 39.650 38.000 -0.126 0.000 1.242 64 I HN 0.412 nan 8.210 nan 0.000 0.452 65 Y N 2.101 122.393 120.300 -0.013 0.000 2.338 65 Y HA 0.614 5.195 4.550 0.050 0.000 0.328 65 Y C -0.253 175.658 175.900 0.020 0.000 0.965 65 Y CA -0.615 57.487 58.100 0.003 0.000 1.208 65 Y CB 1.269 39.726 38.460 -0.005 0.000 1.132 65 Y HN 0.523 nan 8.280 nan 0.000 0.469 66 R N 2.171 122.731 120.500 0.099 0.000 2.532 66 R HA 0.543 4.913 4.340 0.051 0.000 0.297 66 R C 0.251 176.610 176.300 0.098 0.000 0.984 66 R CA 0.411 56.566 56.100 0.092 0.000 0.884 66 R CB 0.946 31.286 30.300 0.067 0.000 1.182 66 R HN 0.967 nan 8.270 nan 0.000 0.442 67 N N 3.240 121.995 118.700 0.091 0.000 2.725 67 N HA -0.191 4.579 4.740 0.051 0.000 0.251 67 N C -0.083 175.484 175.510 0.094 0.000 1.031 67 N CA 1.256 54.357 53.050 0.085 0.000 0.720 67 N CB -1.854 36.683 38.487 0.083 0.000 0.930 67 N HN 0.952 nan 8.380 nan 0.000 0.543 68 D N -2.637 117.823 120.400 0.099 0.000 3.012 68 D HA -0.144 4.527 4.640 0.051 0.000 0.222 68 D C -0.301 176.067 176.300 0.113 0.000 1.167 68 D CA 1.807 55.867 54.000 0.100 0.000 0.854 68 D CB -0.590 40.253 40.800 0.072 0.000 1.107 68 D HN 0.941 nan 8.370 nan 0.000 0.421 69 K N 0.129 120.605 120.400 0.125 0.000 2.259 69 K HA 0.521 4.872 4.320 0.051 0.000 0.249 69 K C 0.393 177.031 176.600 0.063 0.000 0.942 69 K CA -0.624 55.733 56.287 0.117 0.000 0.816 69 K CB 1.722 34.341 32.500 0.198 0.000 1.155 69 K HN -0.018 nan 8.250 nan 0.000 0.428 70 R N 2.009 122.515 120.500 0.011 0.000 2.215 70 R HA 0.454 4.825 4.340 0.051 0.000 0.336 70 R C -0.114 176.113 176.300 -0.122 0.000 0.996 70 R CA -0.271 55.743 56.100 -0.143 0.000 0.847 70 R CB 0.443 30.700 30.300 -0.072 0.000 1.127 70 R HN 0.441 nan 8.270 nan 0.000 0.465 71 I N 3.087 123.510 120.570 -0.245 0.000 2.330 71 I HA 0.208 4.408 4.170 0.051 0.000 0.289 71 I C 0.130 176.031 176.117 -0.360 0.000 1.001 71 I CA -0.665 60.453 61.300 -0.305 0.000 1.193 71 I CB 1.503 39.244 38.000 -0.432 0.000 1.345 71 I HN 0.366 nan 8.210 nan 0.000 0.461 72 K N 7.898 128.052 120.400 -0.409 0.000 2.312 72 K HA 0.421 4.772 4.320 0.051 0.000 0.287 72 K C -1.058 175.327 176.600 -0.358 0.000 1.062 72 K CA -0.412 55.622 56.287 -0.421 0.000 0.934 72 K CB 0.669 32.761 32.500 -0.679 0.000 1.027 72 K HN 0.618 nan 8.250 nan 0.000 0.478 73 L N 5.142 126.232 121.223 -0.222 0.000 2.255 73 L HA 0.224 4.595 4.340 0.051 0.000 0.289 73 L C 0.144 176.953 176.870 -0.101 0.000 1.046 73 L CA -0.434 54.346 54.840 -0.100 0.000 0.816 73 L CB 1.311 43.361 42.059 -0.015 0.000 1.197 73 L HN 0.657 nan 8.230 nan 0.000 0.427 74 Q N 5.028 124.776 119.800 -0.087 0.000 2.441 74 Q HA 0.397 4.768 4.340 0.051 0.000 0.234 74 Q C -0.855 175.073 176.000 -0.121 0.000 1.078 74 Q CA -0.413 55.302 55.803 -0.147 0.000 0.907 74 Q CB 0.592 29.261 28.738 -0.114 0.000 1.269 74 Q HN 0.600 nan 8.270 nan 0.000 0.502 75 I N 3.771 124.255 120.570 -0.143 0.000 2.304 75 I HA 0.241 4.441 4.170 0.051 0.000 0.291 75 I C -0.764 175.259 176.117 -0.157 0.000 1.018 75 I CA -0.624 60.653 61.300 -0.039 0.000 1.260 75 I CB 0.570 38.619 38.000 0.082 0.000 1.390 75 I HN 0.501 nan 8.210 nan 0.000 0.475 76 W N 5.100 126.441 121.300 0.067 0.000 2.335 76 W HA 0.272 4.961 4.660 0.048 0.000 0.307 76 W C 0.078 176.604 176.519 0.011 0.000 1.117 76 W CA -0.367 56.998 57.345 0.033 0.000 1.228 76 W CB 0.815 30.239 29.460 -0.059 0.000 1.240 76 W HN 0.365 nan 8.180 nan 0.000 0.468 77 D N 3.195 123.713 120.400 0.197 0.000 2.443 77 D HA 0.138 4.809 4.640 0.051 0.000 0.221 77 D C 0.168 176.524 176.300 0.093 0.000 1.097 77 D CA -0.220 53.850 54.000 0.116 0.000 0.865 77 D CB 0.616 41.455 40.800 0.064 0.000 1.034 77 D HN 0.256 nan 8.370 nan 0.000 0.511 78 T N 0.684 115.288 114.554 0.083 0.000 2.904 78 T HA 0.650 5.030 4.350 0.051 0.000 0.290 78 T C 0.489 175.223 174.700 0.055 0.000 1.018 78 T CA -0.930 61.212 62.100 0.070 0.000 1.075 78 T CB 1.440 70.386 68.868 0.130 0.000 0.986 78 T HN 0.363 nan 8.240 nan 0.000 0.523 79 A N 1.408 124.258 122.820 0.051 0.000 2.388 79 A HA 0.606 4.956 4.320 0.051 0.000 0.257 79 A C 1.489 179.209 177.584 0.227 0.000 1.095 79 A CA -0.251 51.836 52.037 0.082 0.000 0.791 79 A CB -0.018 18.936 19.000 -0.078 0.000 1.029 79 A HN 1.161 nan 8.150 nan 0.000 0.489 80 G N 0.535 109.485 108.800 0.250 0.000 2.494 80 G HA2 0.063 4.053 3.960 0.051 0.000 0.216 80 G HA3 0.063 4.053 3.960 0.051 0.000 0.216 80 G C 0.632 175.782 174.900 0.417 0.000 1.140 80 G CA 0.016 45.310 45.100 0.322 0.000 0.801 80 G HN 0.799 nan 8.290 nan 0.000 0.536 81 Q N 0.173 120.199 119.800 0.378 0.000 2.315 81 Q HA 0.343 4.714 4.340 0.051 0.000 0.289 81 Q C 1.672 177.809 176.000 0.228 0.000 1.044 81 Q CA 0.318 56.296 55.803 0.291 0.000 0.920 81 Q CB 0.654 29.548 28.738 0.259 0.000 1.214 81 Q HN 0.441 nan 8.270 nan 0.000 0.392 82 E N 3.885 124.158 120.200 0.121 0.000 2.130 82 E HA -0.278 4.102 4.350 0.051 0.000 0.196 82 E C 1.673 178.263 176.600 -0.015 0.000 0.998 82 E CA 1.950 58.379 56.400 0.048 0.000 0.806 82 E CB -0.743 28.957 29.700 -0.001 0.000 0.738 82 E HN 0.777 nan 8.360 nan 0.000 0.459 83 R N -1.325 119.098 120.500 -0.128 0.000 2.241 83 R HA -0.076 4.294 4.340 0.051 0.000 0.224 83 R C 1.010 177.135 176.300 -0.292 0.000 1.101 83 R CA 1.551 57.491 56.100 -0.267 0.000 0.995 83 R CB -0.436 29.612 30.300 -0.420 0.000 0.870 83 R HN 0.509 nan 8.270 nan 0.000 0.463 84 Y N 0.530 120.871 120.300 0.068 0.000 2.524 84 Y HA 0.308 4.886 4.550 0.047 0.000 0.266 84 Y C 2.103 178.048 175.900 0.076 0.000 1.180 84 Y CA -1.037 57.108 58.100 0.075 0.000 1.244 84 Y CB -0.059 38.459 38.460 0.096 0.000 1.125 84 Y HN 0.005 nan 8.280 nan 0.000 0.524 85 R N 0.053 120.643 120.500 0.150 0.000 2.094 85 R HA -0.172 4.199 4.340 0.051 0.000 0.239 85 R C 1.630 177.917 176.300 -0.021 0.000 1.137 85 R CA 2.327 58.472 56.100 0.075 0.000 0.943 85 R CB -0.335 29.963 30.300 -0.004 0.000 0.850 85 R HN 0.190 nan 8.270 nan 0.000 0.433 86 T N 1.074 115.613 114.554 -0.025 0.000 2.788 86 T HA -0.102 4.279 4.350 0.051 0.000 0.268 86 T C 1.825 176.517 174.700 -0.013 0.000 1.044 86 T CA 1.553 63.614 62.100 -0.065 0.000 1.139 86 T CB -0.119 68.733 68.868 -0.026 0.000 0.867 86 T HN 0.219 nan 8.240 nan 0.000 0.454 87 I N 1.598 122.223 120.570 0.091 0.000 2.202 87 I HA -0.183 4.018 4.170 0.051 0.000 0.242 87 I C 2.984 179.230 176.117 0.215 0.000 1.091 87 I CA 1.615 63.011 61.300 0.160 0.000 1.368 87 I CB -0.669 37.461 38.000 0.216 0.000 1.058 87 I HN 0.397 nan 8.210 nan 0.000 0.410 88 T N -2.037 112.626 114.554 0.181 0.000 2.812 88 T HA -0.158 4.223 4.350 0.051 0.000 0.264 88 T C 1.946 176.779 174.700 0.222 0.000 1.042 88 T CA 1.605 63.841 62.100 0.227 0.000 1.140 88 T CB -1.157 67.870 68.868 0.265 0.000 0.870 88 T HN 0.457 nan 8.240 nan 0.000 0.445 89 T N 0.532 114.992 114.554 -0.156 0.000 2.929 89 T HA 0.164 4.545 4.350 0.051 0.000 0.271 89 T C 2.235 176.727 174.700 -0.348 0.000 1.085 89 T CA 0.937 62.583 62.100 -0.756 0.000 1.125 89 T CB -0.816 67.208 68.868 -1.407 0.000 0.874 89 T HN 0.534 nan 8.240 nan 0.000 0.494 90 A N 0.207 122.944 122.820 -0.137 0.000 2.125 90 A HA 0.070 4.421 4.320 0.051 0.000 0.219 90 A C 1.734 179.234 177.584 -0.139 0.000 1.156 90 A CA 0.779 52.742 52.037 -0.123 0.000 0.671 90 A CB -0.902 18.006 19.000 -0.154 0.000 0.794 90 A HN 0.663 nan 8.150 nan 0.000 0.459 91 Y N -2.779 117.509 120.300 -0.020 0.000 2.482 91 Y HA 0.100 4.683 4.550 0.054 0.000 0.270 91 Y C 1.708 177.685 175.900 0.129 0.000 1.152 91 Y CA -0.230 57.813 58.100 -0.095 0.000 1.292 91 Y CB -0.158 38.108 38.460 -0.322 0.000 1.070 91 Y HN 0.350 nan 8.280 nan 0.000 0.528 92 Y N 0.564 120.993 120.300 0.216 0.000 2.145 92 Y HA -0.157 4.423 4.550 0.049 0.000 0.286 92 Y C 1.667 177.773 175.900 0.343 0.000 1.145 92 Y CA 0.618 58.959 58.100 0.400 0.000 1.148 92 Y CB -0.650 38.130 38.460 0.532 0.000 0.981 92 Y HN -0.063 nan 8.280 nan 0.000 0.507 93 R N 0.042 120.804 120.500 0.437 0.000 2.522 93 R HA 0.255 4.625 4.340 0.051 0.000 0.284 93 R C 1.101 177.450 176.300 0.083 0.000 1.032 93 R CA 1.130 57.390 56.100 0.268 0.000 1.049 93 R CB -0.109 30.172 30.300 -0.031 0.000 0.956 93 R HN 0.599 nan 8.270 nan 0.000 0.422 94 G N 2.045 110.894 108.800 0.081 0.000 2.234 94 G HA2 -0.291 3.700 3.960 0.051 0.000 0.235 94 G HA3 -0.291 3.700 3.960 0.051 0.000 0.235 94 G C 0.024 174.948 174.900 0.040 0.000 0.997 94 G CA -0.029 45.087 45.100 0.027 0.000 0.623 94 G HN 0.938 nan 8.290 nan 0.000 0.514 95 A N 0.042 122.883 122.820 0.034 0.000 2.450 95 A HA 0.757 5.108 4.320 0.051 0.000 0.255 95 A C 1.174 178.714 177.584 -0.074 0.000 1.096 95 A CA 0.921 52.881 52.037 -0.129 0.000 0.778 95 A CB 0.312 19.010 19.000 -0.504 0.000 1.031 95 A HN 0.475 nan 8.150 nan 0.000 0.494 96 M N 2.075 121.610 119.600 -0.108 0.000 2.461 96 M HA 0.220 4.730 4.480 0.051 0.000 0.255 96 M C 0.941 177.169 176.300 -0.119 0.000 1.137 96 M CA 1.078 56.323 55.300 -0.091 0.000 1.086 96 M CB 0.603 33.115 32.600 -0.146 0.000 1.356 96 M HN 0.757 nan 8.290 nan 0.000 0.487 97 G N -0.495 108.183 108.800 -0.203 0.000 2.733 97 G HA2 0.651 4.641 3.960 0.051 0.000 0.297 97 G HA3 0.651 4.641 3.960 0.051 0.000 0.297 97 G C -1.925 172.774 174.900 -0.335 0.000 1.422 97 G CA -0.449 44.554 45.100 -0.161 0.000 0.942 97 G HN 0.006 nan 8.290 nan 0.000 0.510 98 F N 0.175 120.020 119.950 -0.175 0.000 2.565 98 F HA 0.589 5.145 4.527 0.049 0.000 0.313 98 F C 0.124 175.752 175.800 -0.286 0.000 1.091 98 F CA -0.728 57.133 58.000 -0.231 0.000 0.915 98 F CB 2.686 41.517 39.000 -0.282 0.000 1.208 98 F HN 0.173 nan 8.300 nan 0.000 0.453 99 I N 4.478 124.982 120.570 -0.109 0.000 2.359 99 I HA 0.291 4.491 4.170 0.051 0.000 0.284 99 I C -0.969 175.012 176.117 -0.227 0.000 1.018 99 I CA -0.458 60.687 61.300 -0.258 0.000 1.173 99 I CB 1.369 39.122 38.000 -0.412 0.000 1.326 99 I HN 0.385 nan 8.210 nan 0.000 0.462 100 L N 7.648 128.745 121.223 -0.210 0.000 2.261 100 L HA 0.493 4.863 4.340 0.051 0.000 0.289 100 L C -0.364 176.417 176.870 -0.149 0.000 1.059 100 L CA -0.129 54.606 54.840 -0.175 0.000 0.816 100 L CB 0.841 42.844 42.059 -0.093 0.000 1.191 100 L HN 0.656 nan 8.230 nan 0.000 0.431 101 M N 5.483 124.942 119.600 -0.235 0.000 2.472 101 M HA 0.452 4.962 4.480 0.051 0.000 0.331 101 M C -1.475 174.798 176.300 -0.044 0.000 1.170 101 M CA -0.609 54.551 55.300 -0.233 0.000 1.009 101 M CB 1.605 33.977 32.600 -0.381 0.000 1.672 101 M HN 0.569 nan 8.290 nan 0.000 0.453 102 Y N 0.160 120.446 120.300 -0.024 0.000 2.669 102 Y HA 0.723 5.303 4.550 0.049 0.000 0.335 102 Y C -1.698 174.234 175.900 0.053 0.000 1.116 102 Y CA -1.451 56.695 58.100 0.077 0.000 1.081 102 Y CB 0.858 39.461 38.460 0.239 0.000 1.297 102 Y HN 0.570 nan 8.280 nan 0.000 0.484 103 D N 1.626 122.200 120.400 0.290 0.000 2.344 103 D HA 0.214 4.884 4.640 0.051 0.000 0.239 103 D C 0.878 177.336 176.300 0.264 0.000 1.064 103 D CA -0.663 53.423 54.000 0.144 0.000 0.829 103 D CB 1.314 42.179 40.800 0.108 0.000 1.129 103 D HN 0.799 nan 8.370 nan 0.000 0.506 104 I N 1.495 122.154 120.570 0.149 0.000 2.700 104 I HA -0.128 4.072 4.170 0.051 0.000 0.261 104 I C 1.317 177.494 176.117 0.100 0.000 1.219 104 I CA 1.483 62.884 61.300 0.168 0.000 1.463 104 I CB -0.393 37.660 38.000 0.088 0.000 1.092 104 I HN 0.335 nan 8.210 nan 0.000 0.452 105 T N -2.412 112.194 114.554 0.086 0.000 3.086 105 T HA 0.116 4.497 4.350 0.051 0.000 0.250 105 T C 0.679 175.426 174.700 0.079 0.000 1.074 105 T CA -0.319 61.819 62.100 0.064 0.000 0.988 105 T CB -0.459 68.438 68.868 0.048 0.000 0.988 105 T HN 0.477 nan 8.240 nan 0.000 0.530 106 N N 1.067 119.837 118.700 0.117 0.000 2.524 106 N HA 0.168 4.939 4.740 0.051 0.000 0.261 106 N C 0.376 175.983 175.510 0.162 0.000 0.998 106 N CA -0.057 53.070 53.050 0.128 0.000 0.915 106 N CB 2.142 40.709 38.487 0.134 0.000 1.187 106 N HN 0.127 nan 8.380 nan 0.000 0.507 107 E N 2.743 123.020 120.200 0.128 0.000 2.077 107 E HA -0.213 4.167 4.350 0.051 0.000 0.193 107 E C 1.425 178.134 176.600 0.181 0.000 0.989 107 E CA 1.581 58.071 56.400 0.149 0.000 0.800 107 E CB 0.079 29.841 29.700 0.104 0.000 0.746 107 E HN 0.764 nan 8.360 nan 0.000 0.452 108 E N -0.194 120.092 120.200 0.144 0.000 2.085 108 E HA -0.219 4.162 4.350 0.051 0.000 0.194 108 E C 1.903 178.605 176.600 0.170 0.000 0.994 108 E CA 1.644 58.124 56.400 0.133 0.000 0.801 108 E CB -0.224 29.545 29.700 0.115 0.000 0.743 108 E HN 0.376 nan 8.360 nan 0.000 0.453 109 S N -0.291 115.539 115.700 0.217 0.000 2.402 109 S HA -0.160 4.340 4.470 0.051 0.000 0.229 109 S C 1.858 176.640 174.600 0.303 0.000 1.021 109 S CA 0.787 59.155 58.200 0.281 0.000 0.974 109 S CB -0.506 62.868 63.200 0.290 0.000 0.800 109 S HN 0.411 nan 8.310 nan 0.000 0.484 110 F N 3.242 123.220 119.950 0.046 0.000 2.163 110 F HA 0.185 4.741 4.527 0.048 0.000 0.297 110 F C 1.774 177.525 175.800 -0.082 0.000 1.094 110 F CA 1.169 59.053 58.000 -0.193 0.000 1.290 110 F CB -0.906 37.904 39.000 -0.318 0.000 1.017 110 F HN 0.211 nan 8.300 nan 0.000 0.483 111 N N -0.017 118.658 118.700 -0.042 0.000 2.443 111 N HA -0.091 4.680 4.740 0.051 0.000 0.184 111 N C 1.680 177.137 175.510 -0.088 0.000 1.037 111 N CA 0.653 53.629 53.050 -0.122 0.000 0.896 111 N CB -0.204 38.280 38.487 -0.006 0.000 0.959 111 N HN 0.341 nan 8.380 nan 0.000 0.442 112 A N 0.352 123.184 122.820 0.021 0.000 2.169 112 A HA 0.068 4.419 4.320 0.051 0.000 0.212 112 A C 2.175 179.852 177.584 0.155 0.000 1.153 112 A CA 0.232 52.310 52.037 0.068 0.000 0.756 112 A CB -0.158 18.961 19.000 0.199 0.000 0.813 112 A HN 0.059 nan 8.150 nan 0.000 0.471 113 V N 0.239 120.228 119.914 0.125 0.000 2.324 113 V HA -0.348 3.803 4.120 0.051 0.000 0.250 113 V C 2.790 178.964 176.094 0.133 0.000 1.060 113 V CA 2.488 64.894 62.300 0.177 0.000 1.042 113 V CB -0.731 31.062 31.823 -0.051 0.000 0.650 113 V HN 0.744 nan 8.190 nan 0.000 0.450 114 Q N 0.663 120.453 119.800 -0.016 0.000 2.061 114 Q HA -0.242 4.129 4.340 0.051 0.000 0.204 114 Q C 1.759 177.764 176.000 0.009 0.000 0.984 114 Q CA 2.420 58.211 55.803 -0.021 0.000 0.846 114 Q CB -0.602 28.089 28.738 -0.079 0.000 0.902 114 Q HN 0.644 nan 8.270 nan 0.000 0.421 115 D N -1.045 119.328 120.400 -0.045 0.000 2.144 115 D HA -0.132 4.539 4.640 0.051 0.000 0.200 115 D C 1.452 177.710 176.300 -0.071 0.000 0.978 115 D CA 0.946 54.880 54.000 -0.110 0.000 0.833 115 D CB -0.487 40.177 40.800 -0.227 0.000 0.961 115 D HN 0.413 nan 8.370 nan 0.000 0.470 116 W N 0.896 122.236 121.300 0.066 0.000 2.388 116 W HA -0.128 4.562 4.660 0.050 0.000 0.294 116 W C 2.826 179.403 176.519 0.096 0.000 1.212 116 W CA 0.966 58.372 57.345 0.102 0.000 1.271 116 W CB -0.288 29.233 29.460 0.102 0.000 1.126 116 W HN -0.109 nan 8.180 nan 0.000 0.535 117 S N -0.443 115.450 115.700 0.322 0.000 2.368 117 S HA -0.184 4.317 4.470 0.051 0.000 0.225 117 S C 1.767 176.465 174.600 0.164 0.000 1.030 117 S CA 2.119 60.484 58.200 0.275 0.000 0.999 117 S CB -0.629 62.721 63.200 0.251 0.000 0.844 117 S HN 0.170 nan 8.310 nan 0.000 0.459 118 T N 1.260 115.873 114.554 0.098 0.000 2.821 118 T HA -0.081 4.300 4.350 0.051 0.000 0.267 118 T C 1.895 176.631 174.700 0.060 0.000 1.046 118 T CA 1.546 63.668 62.100 0.036 0.000 1.139 118 T CB -0.387 68.473 68.868 -0.013 0.000 0.871 118 T HN 0.502 nan 8.240 nan 0.000 0.454 119 Q N 0.525 120.408 119.800 0.139 0.000 2.096 119 Q HA -0.032 4.339 4.340 0.051 0.000 0.204 119 Q C 2.107 178.344 176.000 0.395 0.000 0.982 119 Q CA 1.385 57.347 55.803 0.265 0.000 0.850 119 Q CB -0.393 28.553 28.738 0.348 0.000 0.901 119 Q HN 0.543 nan 8.270 nan 0.000 0.422 120 I N 0.091 120.833 120.570 0.287 0.000 2.226 120 I HA -0.298 3.903 4.170 0.051 0.000 0.245 120 I C 2.139 178.299 176.117 0.071 0.000 1.100 120 I CA 1.282 62.615 61.300 0.056 0.000 1.374 120 I CB -0.243 37.532 38.000 -0.375 0.000 1.057 120 I HN 0.176 nan 8.210 nan 0.000 0.413 121 K N 0.167 120.587 120.400 0.034 0.000 2.097 121 K HA -0.125 4.226 4.320 0.051 0.000 0.206 121 K C 2.077 178.612 176.600 -0.109 0.000 1.049 121 K CA 1.807 58.077 56.287 -0.029 0.000 0.933 121 K CB -0.229 32.250 32.500 -0.035 0.000 0.717 121 K HN 0.324 nan 8.250 nan 0.000 0.442 122 T N -0.017 114.440 114.554 -0.162 0.000 2.777 122 T HA -0.111 4.270 4.350 0.051 0.000 0.266 122 T C 1.277 175.661 174.700 -0.527 0.000 1.040 122 T CA 1.310 63.146 62.100 -0.439 0.000 1.141 122 T CB -0.162 68.272 68.868 -0.723 0.000 0.868 122 T HN 0.239 nan 8.240 nan 0.000 0.444 123 Y N 1.326 121.685 120.300 0.098 0.000 2.442 123 Y HA 0.364 4.945 4.550 0.051 0.000 0.250 123 Y C 1.627 177.796 175.900 0.448 0.000 1.113 123 Y CA -0.773 57.457 58.100 0.217 0.000 1.273 123 Y CB 0.018 38.510 38.460 0.053 0.000 1.138 123 Y HN 0.122 nan 8.280 nan 0.000 0.522 124 S N -0.750 115.248 115.700 0.497 0.000 2.632 124 S HA 0.406 4.906 4.470 0.051 0.000 0.267 124 S C -0.859 173.949 174.600 0.346 0.000 1.276 124 S CA -0.510 58.011 58.200 0.534 0.000 0.998 124 S CB 0.950 64.391 63.200 0.401 0.000 0.953 124 S HN 0.244 nan 8.310 nan 0.000 0.547 125 W N -1.764 119.655 121.300 0.199 0.000 3.029 125 W HA 0.526 5.216 4.660 0.050 0.000 0.339 125 W C 0.174 176.755 176.519 0.103 0.000 1.198 125 W CA 0.283 57.703 57.345 0.124 0.000 1.148 125 W CB 0.200 29.723 29.460 0.104 0.000 1.451 125 W HN 1.107 nan 8.180 nan 0.000 0.564 126 D N -0.388 120.210 120.400 0.330 0.000 2.697 126 D HA 0.019 4.690 4.640 0.051 0.000 0.235 126 D C 0.263 176.645 176.300 0.136 0.000 1.167 126 D CA 2.002 56.125 54.000 0.204 0.000 0.656 126 D CB -2.033 38.887 40.800 0.199 0.000 1.025 126 D HN 1.942 nan 8.370 nan 0.000 0.419 127 N N -2.848 115.917 118.700 0.108 0.000 2.650 127 N HA 0.305 5.076 4.740 0.051 0.000 0.272 127 N C 0.726 176.296 175.510 0.100 0.000 1.058 127 N CA 1.541 54.643 53.050 0.088 0.000 0.765 127 N CB -1.808 36.716 38.487 0.061 0.000 0.902 127 N HN 2.455 nan 8.380 nan 0.000 0.551 128 A N 0.852 123.763 122.820 0.152 0.000 2.425 128 A HA 0.533 4.883 4.320 0.051 0.000 0.249 128 A C 0.596 178.263 177.584 0.138 0.000 1.084 128 A CA -0.028 52.114 52.037 0.175 0.000 0.781 128 A CB 0.482 19.711 19.000 0.381 0.000 1.019 128 A HN 0.768 nan 8.150 nan 0.000 0.490 129 Q N 0.372 120.217 119.800 0.076 0.000 2.299 129 Q HA 0.522 4.893 4.340 0.051 0.000 0.246 129 Q C -0.661 175.349 176.000 0.017 0.000 0.935 129 Q CA -0.185 55.642 55.803 0.040 0.000 0.887 129 Q CB 1.539 30.272 28.738 -0.008 0.000 1.223 129 Q HN 0.442 nan 8.270 nan 0.000 0.439 130 V N 2.962 122.826 119.914 -0.084 0.000 2.760 130 V HA 0.510 4.661 4.120 0.051 0.000 0.309 130 V C -0.458 175.453 176.094 -0.306 0.000 1.077 130 V CA -0.738 61.358 62.300 -0.340 0.000 0.910 130 V CB 2.139 33.369 31.823 -0.989 0.000 1.008 130 V HN 0.564 nan 8.190 nan 0.000 0.424 131 L N 4.512 125.591 121.223 -0.239 0.000 2.362 131 L HA 0.590 4.960 4.340 0.051 0.000 0.275 131 L C -0.938 175.899 176.870 -0.055 0.000 0.998 131 L CA -0.783 54.027 54.840 -0.051 0.000 0.820 131 L CB 2.005 44.033 42.059 -0.050 0.000 1.270 131 L HN 0.461 nan 8.230 nan 0.000 0.415 132 L N 4.387 125.716 121.223 0.177 0.000 2.276 132 L HA 0.562 4.932 4.340 0.051 0.000 0.286 132 L C -0.664 176.306 176.870 0.168 0.000 1.061 132 L CA -0.038 54.971 54.840 0.282 0.000 0.807 132 L CB 1.516 43.932 42.059 0.594 0.000 1.177 132 L HN 0.283 nan 8.230 nan 0.000 0.429 133 V N 4.565 124.455 119.914 -0.040 0.000 2.483 133 V HA 0.577 4.728 4.120 0.051 0.000 0.297 133 V C 0.497 176.231 176.094 -0.601 0.000 1.027 133 V CA -0.499 61.611 62.300 -0.318 0.000 0.855 133 V CB 1.499 33.026 31.823 -0.493 0.000 0.995 133 V HN 0.893 nan 8.190 nan 0.000 0.424 134 G N 2.887 111.253 108.800 -0.724 0.000 2.571 134 G HA2 0.325 4.315 3.960 0.051 0.000 0.327 134 G HA3 0.325 4.315 3.960 0.051 0.000 0.327 134 G C -0.180 174.409 174.900 -0.517 0.000 1.008 134 G CA -0.281 44.154 45.100 -1.109 0.000 1.136 134 G HN 0.630 nan 8.290 nan 0.000 0.444 135 N N 1.399 119.833 118.700 -0.443 0.000 2.347 135 N HA 0.180 4.951 4.740 0.051 0.000 0.253 135 N C 0.812 176.262 175.510 -0.101 0.000 1.274 135 N CA -0.237 52.690 53.050 -0.205 0.000 0.941 135 N CB 0.322 38.698 38.487 -0.185 0.000 1.200 135 N HN 0.502 nan 8.380 nan 0.000 0.514 136 K N -0.678 119.706 120.400 -0.028 0.000 3.192 136 K HA -0.186 4.164 4.320 0.051 0.000 0.278 136 K C 0.840 177.428 176.600 -0.019 0.000 1.164 136 K CA 0.753 57.033 56.287 -0.013 0.000 0.816 136 K CB -2.667 29.835 32.500 0.003 0.000 1.256 136 K HN 0.691 nan 8.250 nan 0.000 0.497 137 C N -0.747 118.537 119.300 -0.026 0.000 2.466 137 C HA -0.050 4.441 4.460 0.051 0.000 0.283 137 C C 2.026 177.006 174.990 -0.016 0.000 1.472 137 C CA 0.655 59.662 59.018 -0.017 0.000 1.765 137 C CB -0.598 27.131 27.740 -0.020 0.000 1.724 137 C HN 0.600 nan 8.230 nan 0.000 0.560 138 D N 0.751 121.134 120.400 -0.028 0.000 2.269 138 D HA -0.103 4.567 4.640 0.051 0.000 0.208 138 D C 1.236 177.523 176.300 -0.021 0.000 0.963 138 D CA 0.657 54.636 54.000 -0.035 0.000 0.864 138 D CB -0.356 40.404 40.800 -0.067 0.000 0.936 138 D HN 0.465 nan 8.370 nan 0.000 0.505 139 M N 1.528 121.121 119.600 -0.011 0.000 3.742 139 M HA 0.114 4.625 4.480 0.051 0.000 0.197 139 M C 0.898 177.201 176.300 0.006 0.000 1.417 139 M CA 0.180 55.481 55.300 0.002 0.000 1.653 139 M CB 0.569 33.176 32.600 0.011 0.000 1.079 139 M HN -0.102 nan 8.290 nan 0.000 0.558 140 E N 1.737 121.938 120.200 0.002 0.000 2.110 140 E HA -0.175 4.206 4.350 0.051 0.000 0.193 140 E C 1.033 177.637 176.600 0.007 0.000 0.988 140 E CA 1.635 58.038 56.400 0.005 0.000 0.804 140 E CB 0.243 29.944 29.700 0.002 0.000 0.745 140 E HN 0.413 nan 8.360 nan 0.000 0.458 141 D N -0.074 120.330 120.400 0.007 0.000 2.264 141 D HA -0.102 4.569 4.640 0.051 0.000 0.208 141 D C 0.868 177.176 176.300 0.012 0.000 0.966 141 D CA 0.799 54.804 54.000 0.009 0.000 0.864 141 D CB 0.002 40.807 40.800 0.009 0.000 0.933 141 D HN 0.245 nan 8.370 nan 0.000 0.499 142 E N -0.161 120.048 120.200 0.015 0.000 2.476 142 E HA 0.080 4.460 4.350 0.051 0.000 0.196 142 E C 0.483 177.096 176.600 0.021 0.000 1.029 142 E CA -0.245 56.167 56.400 0.020 0.000 0.896 142 E CB 0.242 29.957 29.700 0.024 0.000 1.012 142 E HN 0.084 nan 8.360 nan 0.000 0.475 143 R N 1.277 121.788 120.500 0.017 0.000 2.570 143 R HA 0.031 4.402 4.340 0.051 0.000 0.277 143 R C 0.842 177.148 176.300 0.010 0.000 1.039 143 R CA 0.360 56.470 56.100 0.016 0.000 1.065 143 R CB 0.612 30.919 30.300 0.012 0.000 0.964 143 R HN 0.161 nan 8.270 nan 0.000 0.428 144 V N 1.860 121.779 119.914 0.008 0.000 3.562 144 V HA 0.244 4.395 4.120 0.051 0.000 0.270 144 V C -0.091 175.974 176.094 -0.048 0.000 1.418 144 V CA -0.064 62.233 62.300 -0.004 0.000 1.033 144 V CB 0.995 32.828 31.823 0.018 0.000 0.820 144 V HN 0.322 nan 8.190 nan 0.000 0.441 145 V N 3.398 123.263 119.914 -0.082 0.000 2.357 145 V HA 0.572 4.723 4.120 0.051 0.000 0.284 145 V C 0.626 176.621 176.094 -0.165 0.000 1.018 145 V CA 0.167 62.325 62.300 -0.236 0.000 0.841 145 V CB 1.153 32.694 31.823 -0.469 0.000 0.991 145 V HN 0.631 nan 8.190 nan 0.000 0.437 146 S N 3.666 119.269 115.700 -0.161 0.000 2.579 146 S HA 0.116 4.616 4.470 0.051 0.000 0.275 146 S C 1.290 175.843 174.600 -0.079 0.000 1.345 146 S CA 0.063 58.210 58.200 -0.089 0.000 1.031 146 S CB 1.140 64.294 63.200 -0.077 0.000 0.892 146 S HN 0.634 nan 8.310 nan 0.000 0.529 147 S N 0.764 116.466 115.700 0.004 0.000 2.402 147 S HA -0.123 4.378 4.470 0.051 0.000 0.229 147 S C 1.749 176.306 174.600 -0.072 0.000 1.021 147 S CA 1.172 59.421 58.200 0.081 0.000 0.974 147 S CB -0.545 62.737 63.200 0.138 0.000 0.800 147 S HN 0.897 nan 8.310 nan 0.000 0.484 148 E N 1.401 121.552 120.200 -0.081 0.000 2.058 148 E HA -0.178 4.203 4.350 0.051 0.000 0.194 148 E C 2.239 178.736 176.600 -0.171 0.000 0.997 148 E CA 0.906 57.237 56.400 -0.115 0.000 0.801 148 E CB -0.007 29.649 29.700 -0.074 0.000 0.746 148 E HN 0.370 nan 8.360 nan 0.000 0.450 149 R N -0.398 120.005 120.500 -0.162 0.000 2.092 149 R HA -0.076 4.295 4.340 0.051 0.000 0.231 149 R C 2.485 178.708 176.300 -0.128 0.000 1.119 149 R CA 1.030 57.052 56.100 -0.129 0.000 0.970 149 R CB -0.462 29.747 30.300 -0.152 0.000 0.864 149 R HN 0.267 nan 8.270 nan 0.000 0.440 150 G N 1.378 109.995 108.800 -0.305 0.000 2.421 150 G HA2 -0.323 3.668 3.960 0.051 0.000 0.216 150 G HA3 -0.323 3.668 3.960 0.051 0.000 0.216 150 G C 1.532 175.851 174.900 -0.967 0.000 1.171 150 G CA 0.835 45.719 45.100 -0.360 0.000 0.775 150 G HN 0.199 nan 8.290 nan 0.000 0.543 151 R N 0.666 120.419 120.500 -1.245 0.000 2.081 151 R HA -0.094 4.277 4.340 0.051 0.000 0.235 151 R C 2.470 178.506 176.300 -0.439 0.000 1.131 151 R CA 2.139 57.691 56.100 -0.915 0.000 0.960 151 R CB -0.976 29.039 30.300 -0.475 0.000 0.856 151 R HN 0.412 nan 8.270 nan 0.000 0.436 152 Q N -0.095 119.493 119.800 -0.353 0.000 2.124 152 Q HA -0.089 4.282 4.340 0.051 0.000 0.202 152 Q C 1.878 177.618 176.000 -0.433 0.000 0.977 152 Q CA 1.820 57.404 55.803 -0.365 0.000 0.850 152 Q CB -0.488 28.084 28.738 -0.278 0.000 0.901 152 Q HN 0.422 nan 8.270 nan 0.000 0.429 153 L N 0.042 121.128 121.223 -0.229 0.000 2.072 153 L HA 0.120 4.491 4.340 0.051 0.000 0.205 153 L C 2.128 178.934 176.870 -0.108 0.000 1.079 153 L CA 2.011 56.768 54.840 -0.137 0.000 0.752 153 L CB -1.117 40.903 42.059 -0.065 0.000 0.906 153 L HN 0.256 nan 8.230 nan 0.000 0.436 154 A N -0.574 122.206 122.820 -0.067 0.000 1.883 154 A HA -0.246 4.105 4.320 0.051 0.000 0.217 154 A C 2.004 179.564 177.584 -0.040 0.000 1.186 154 A CA 2.011 54.087 52.037 0.064 0.000 0.624 154 A CB -0.917 18.200 19.000 0.195 0.000 0.822 154 A HN 0.522 nan 8.150 nan 0.000 0.444 155 D N -0.792 119.542 120.400 -0.111 0.000 2.104 155 D HA -0.154 4.516 4.640 0.051 0.000 0.194 155 D C 1.712 177.980 176.300 -0.053 0.000 0.994 155 D CA 1.698 55.639 54.000 -0.099 0.000 0.830 155 D CB -0.674 40.030 40.800 -0.160 0.000 0.959 155 D HN 0.767 nan 8.370 nan 0.000 0.452 156 H N -0.282 118.716 119.070 -0.119 0.000 2.421 156 H HA 0.037 4.624 4.556 0.051 0.000 0.298 156 H C 1.979 177.176 175.328 -0.219 0.000 1.087 156 H CA 0.246 56.210 56.048 -0.140 0.000 1.330 156 H CB 0.150 29.839 29.762 -0.121 0.000 1.388 156 H HN 0.081 nan 8.280 nan 0.000 0.526 157 L N -0.519 120.578 121.223 -0.210 0.000 2.492 157 L HA 0.080 4.451 4.340 0.051 0.000 0.223 157 L C 1.452 177.848 176.870 -0.789 0.000 1.132 157 L CA 0.498 54.996 54.840 -0.570 0.000 0.850 157 L CB 0.243 41.801 42.059 -0.835 0.000 0.966 157 L HN 0.518 nan 8.230 nan 0.000 0.454 158 G N -0.205 108.354 108.800 -0.401 0.000 2.137 158 G HA2 -0.269 3.721 3.960 0.051 0.000 0.237 158 G HA3 -0.269 3.721 3.960 0.051 0.000 0.237 158 G C -0.123 174.788 174.900 0.019 0.000 1.002 158 G CA -0.315 44.674 45.100 -0.186 0.000 0.702 158 G HN 0.120 nan 8.290 nan 0.000 0.515 159 F N 0.643 120.636 119.950 0.071 0.000 2.507 159 F HA 0.610 5.167 4.527 0.051 0.000 0.327 159 F C 0.730 176.602 175.800 0.121 0.000 1.068 159 F CA -2.188 55.870 58.000 0.098 0.000 0.965 159 F CB 0.969 40.041 39.000 0.120 0.000 1.192 159 F HN 0.085 nan 8.300 nan 0.000 0.476 160 E N 1.057 121.466 120.200 0.347 0.000 2.373 160 E HA 0.249 4.630 4.350 0.051 0.000 0.263 160 E C -1.382 175.419 176.600 0.335 0.000 1.073 160 E CA -0.346 56.205 56.400 0.251 0.000 0.894 160 E CB 1.199 31.027 29.700 0.213 0.000 1.008 160 E HN 0.396 nan 8.360 nan 0.000 0.420 161 F N 2.331 122.291 119.950 0.017 0.000 2.480 161 F HA 0.540 5.097 4.527 0.050 0.000 0.329 161 F C -1.395 174.300 175.800 -0.174 0.000 1.091 161 F CA -0.839 57.181 58.000 0.035 0.000 0.972 161 F CB 0.739 39.756 39.000 0.029 0.000 1.150 161 F HN 0.309 nan 8.300 nan 0.000 0.467 162 F N 2.907 122.312 119.950 -0.909 0.000 2.608 162 F HA 0.381 4.938 4.527 0.050 0.000 0.309 162 F C -0.612 174.587 175.800 -1.001 0.000 1.103 162 F CA -0.775 56.767 58.000 -0.763 0.000 0.954 162 F CB 2.109 40.896 39.000 -0.355 0.000 1.267 162 F HN 0.379 nan 8.300 nan 0.000 0.444 163 E N 1.714 121.630 120.200 -0.473 0.000 2.195 163 E HA 0.850 5.231 4.350 0.051 0.000 0.271 163 E C -1.028 175.511 176.600 -0.101 0.000 0.923 163 E CA -0.804 55.410 56.400 -0.311 0.000 0.790 163 E CB 2.401 32.004 29.700 -0.162 0.000 1.155 163 E HN 0.704 nan 8.360 nan 0.000 0.402 164 A N 1.796 124.576 122.820 -0.066 0.000 2.567 164 A HA 0.721 5.072 4.320 0.051 0.000 0.289 164 A C -1.314 176.300 177.584 0.050 0.000 1.177 164 A CA -0.605 51.460 52.037 0.046 0.000 0.694 164 A CB 2.154 21.285 19.000 0.218 0.000 1.292 164 A HN 0.360 nan 8.150 nan 0.000 0.425 165 S N -1.106 114.631 115.700 0.062 0.000 2.737 165 S HA 0.524 5.024 4.470 0.051 0.000 0.269 165 S C 0.563 175.152 174.600 -0.019 0.000 1.150 165 S CA 0.335 58.540 58.200 0.009 0.000 1.077 165 S CB 0.974 64.140 63.200 -0.057 0.000 1.075 165 S HN 1.949 nan 8.310 nan 0.000 0.476 166 A N 4.921 127.777 122.820 0.060 0.000 1.969 166 A HA -0.012 4.339 4.320 0.051 0.000 0.218 166 A C 2.001 179.485 177.584 -0.168 0.000 1.169 166 A CA 1.567 53.626 52.037 0.038 0.000 0.635 166 A CB -0.404 18.763 19.000 0.279 0.000 0.810 166 A HN 0.796 nan 8.150 nan 0.000 0.445 167 K N -0.434 119.702 120.400 -0.440 0.000 1.984 167 K HA -0.174 4.177 4.320 0.051 0.000 0.209 167 K C 0.564 176.836 176.600 -0.548 0.000 1.046 167 K CA 1.756 57.405 56.287 -1.063 0.000 0.934 167 K CB -0.193 31.708 32.500 -0.998 0.000 0.717 167 K HN 0.267 nan 8.250 nan 0.000 0.438 168 D N 0.591 120.805 120.400 -0.311 0.000 2.340 168 D HA -0.036 4.635 4.640 0.051 0.000 0.220 168 D C -0.201 176.014 176.300 -0.141 0.000 1.039 168 D CA 0.263 54.148 54.000 -0.193 0.000 0.866 168 D CB -0.219 40.502 40.800 -0.133 0.000 0.913 168 D HN 0.285 nan 8.370 nan 0.000 0.523 169 N N 0.562 119.172 118.700 -0.150 0.000 2.738 169 N HA -0.204 4.567 4.740 0.051 0.000 0.249 169 N C -1.108 174.350 175.510 -0.087 0.000 1.047 169 N CA 0.279 53.258 53.050 -0.119 0.000 0.707 169 N CB -1.446 36.978 38.487 -0.105 0.000 0.937 169 N HN 0.271 nan 8.380 nan 0.000 0.545 170 I N 1.010 121.536 120.570 -0.074 0.000 2.330 170 I HA 0.200 4.400 4.170 0.051 0.000 0.289 170 I C 0.574 176.680 176.117 -0.019 0.000 1.001 170 I CA -0.662 60.615 61.300 -0.039 0.000 1.193 170 I CB 1.059 39.042 38.000 -0.029 0.000 1.345 170 I HN 0.172 nan 8.210 nan 0.000 0.461 171 N N 3.261 121.955 118.700 -0.011 0.000 2.828 171 N HA -0.155 4.616 4.740 0.051 0.000 0.248 171 N C 0.884 176.349 175.510 -0.074 0.000 1.044 171 N CA 0.881 53.933 53.050 0.004 0.000 0.851 171 N CB -1.217 37.321 38.487 0.085 0.000 1.136 171 N HN 0.403 nan 8.380 nan 0.000 0.572 172 V N 0.242 120.054 119.914 -0.169 0.000 2.283 172 V HA -0.201 3.950 4.120 0.051 0.000 0.243 172 V C 2.786 178.764 176.094 -0.194 0.000 1.039 172 V CA 2.889 64.934 62.300 -0.424 0.000 1.016 172 V CB -0.631 30.844 31.823 -0.581 0.000 0.650 172 V HN 0.636 nan 8.190 nan 0.000 0.449 173 K N -0.275 120.096 120.400 -0.048 0.000 2.026 173 K HA -0.281 4.069 4.320 0.051 0.000 0.208 173 K C 1.968 178.563 176.600 -0.008 0.000 1.048 173 K CA 2.001 58.333 56.287 0.074 0.000 0.929 173 K CB -0.931 31.637 32.500 0.114 0.000 0.713 173 K HN 0.533 nan 8.250 nan 0.000 0.439 174 Q N 0.177 119.949 119.800 -0.048 0.000 2.061 174 Q HA -0.090 4.280 4.340 0.051 0.000 0.204 174 Q C 2.490 178.296 176.000 -0.323 0.000 0.984 174 Q CA 2.377 58.137 55.803 -0.072 0.000 0.846 174 Q CB -0.943 27.817 28.738 0.036 0.000 0.902 174 Q HN 0.677 nan 8.270 nan 0.000 0.421 175 T N 0.179 114.407 114.554 -0.543 0.000 2.652 175 T HA -0.140 4.240 4.350 0.051 0.000 0.267 175 T C 1.400 175.760 174.700 -0.568 0.000 1.039 175 T CA 1.427 62.992 62.100 -0.891 0.000 1.153 175 T CB -0.459 68.041 68.868 -0.612 0.000 0.863 175 T HN 0.163 nan 8.240 nan 0.000 0.428 176 F N 1.520 121.204 119.950 -0.444 0.000 2.171 176 F HA -0.034 4.521 4.527 0.047 0.000 0.300 176 F C 2.531 178.209 175.800 -0.203 0.000 1.090 176 F CA 1.057 58.806 58.000 -0.418 0.000 1.293 176 F CB -0.396 38.027 39.000 -0.962 0.000 1.013 176 F HN 0.256 nan 8.300 nan 0.000 0.486 177 E N -0.515 119.707 120.200 0.037 0.000 2.150 177 E HA -0.222 4.159 4.350 0.051 0.000 0.193 177 E C 2.182 178.810 176.600 0.047 0.000 0.985 177 E CA 0.787 57.231 56.400 0.075 0.000 0.814 177 E CB -0.134 29.616 29.700 0.083 0.000 0.752 177 E HN 0.107 nan 8.360 nan 0.000 0.466 178 R N 1.193 121.683 120.500 -0.017 0.000 2.075 178 R HA -0.111 4.260 4.340 0.051 0.000 0.232 178 R C 2.114 178.425 176.300 0.018 0.000 1.126 178 R CA 0.832 56.953 56.100 0.036 0.000 0.963 178 R CB -0.679 29.679 30.300 0.096 0.000 0.858 178 R HN 0.148 nan 8.270 nan 0.000 0.435 179 L N -0.065 121.128 121.223 -0.050 0.000 2.046 179 L HA -0.082 4.288 4.340 0.051 0.000 0.208 179 L C 2.007 178.884 176.870 0.012 0.000 1.077 179 L CA 1.569 56.383 54.840 -0.043 0.000 0.747 179 L CB -0.555 41.439 42.059 -0.108 0.000 0.896 179 L HN 0.082 nan 8.230 nan 0.000 0.432 180 V N -0.318 119.651 119.914 0.091 0.000 2.407 180 V HA -0.266 3.885 4.120 0.051 0.000 0.248 180 V C 2.279 178.456 176.094 0.139 0.000 1.055 180 V CA 1.804 64.224 62.300 0.200 0.000 1.049 180 V CB -0.729 31.245 31.823 0.252 0.000 0.662 180 V HN 0.442 nan 8.190 nan 0.000 0.455 181 D N 0.464 120.917 120.400 0.089 0.000 2.078 181 D HA -0.142 4.528 4.640 0.051 0.000 0.193 181 D C 2.225 178.539 176.300 0.024 0.000 0.990 181 D CA 1.993 56.033 54.000 0.066 0.000 0.827 181 D CB -0.522 40.319 40.800 0.068 0.000 0.975 181 D HN 0.469 nan 8.370 nan 0.000 0.451 182 V N -0.477 119.445 119.914 0.013 0.000 2.594 182 V HA -0.161 3.990 4.120 0.051 0.000 0.253 182 V C 2.306 178.357 176.094 -0.071 0.000 1.069 182 V CA 1.115 63.410 62.300 -0.007 0.000 1.082 182 V CB -0.766 31.068 31.823 0.017 0.000 0.680 182 V HN 0.121 nan 8.190 nan 0.000 0.469 183 I N 0.445 120.927 120.570 -0.146 0.000 2.233 183 I HA -0.139 4.062 4.170 0.051 0.000 0.243 183 I C 3.105 179.014 176.117 -0.346 0.000 1.093 183 I CA 1.661 62.760 61.300 -0.335 0.000 1.380 183 I CB -0.696 36.908 38.000 -0.661 0.000 1.067 183 I HN 0.541 nan 8.210 nan 0.000 0.413 184 C N 0.795 119.970 119.300 -0.208 0.000 2.435 184 C HA -0.115 4.376 4.460 0.051 0.000 0.279 184 C C 2.321 177.273 174.990 -0.064 0.000 1.321 184 C CA 1.037 60.008 59.018 -0.077 0.000 1.752 184 C CB -0.981 26.802 27.740 0.071 0.000 1.959 184 C HN 0.466 nan 8.230 nan 0.000 0.500 185 E N 0.254 120.429 120.200 -0.042 0.000 2.465 185 E HA 0.043 4.424 4.350 0.051 0.000 0.191 185 E C 0.948 177.536 176.600 -0.020 0.000 1.053 185 E CA -0.247 56.143 56.400 -0.017 0.000 0.869 185 E CB 0.210 29.912 29.700 0.004 0.000 0.977 185 E HN 0.678 nan 8.360 nan 0.000 0.483 186 K N 0.000 120.372 120.400 -0.046 0.000 2.780 186 K HA 0.000 4.351 4.320 0.051 0.000 0.191 186 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 186 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543