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 3niv_1_D DATA FIRST_RESID 1 DATA SEQUENCE LILYDYFRST ACYRVRIALN LKKIAYEKIE VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XELVPSLDIN GQILSQSXAI IDYLEEIHPE XPLLPKDPFX KATLKSXALI DATA SEQUENCE VACDXHPLNN LRVLNRLKEQ FNANEEQVLE WYHHWLKTGF DAFEEKLGAL DATA SEQUENCE ERDKPVCFGS EVGLADVCLI PQVYNAHRFH FDXASYPIIN EINEYCLTLP DATA SEQUENCE AFHDAAPEAI SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.948 176.870 0.131 0.000 1.165 1 L CA 0.000 54.910 54.840 0.116 0.000 0.813 1 L CB 0.000 42.141 42.059 0.137 0.000 0.961 2 I N 3.829 124.471 120.570 0.120 0.000 2.418 2 I HA 0.452 4.624 4.170 0.003 0.000 0.287 2 I C -0.646 175.549 176.117 0.131 0.000 1.008 2 I CA -0.845 60.521 61.300 0.110 0.000 1.104 2 I CB 2.058 40.096 38.000 0.063 0.000 1.264 2 I HN 0.343 nan 8.210 nan 0.000 0.438 3 L N 7.816 129.109 121.223 0.116 0.000 2.261 3 L HA 0.377 4.719 4.340 0.003 0.000 0.289 3 L C -0.994 175.917 176.870 0.068 0.000 1.059 3 L CA 0.011 54.916 54.840 0.108 0.000 0.816 3 L CB -0.009 42.086 42.059 0.060 0.000 1.191 3 L HN 0.293 nan 8.230 nan 0.000 0.431 4 Y N 3.976 124.304 120.300 0.046 0.000 2.537 4 Y HA 0.288 4.839 4.550 0.003 0.000 0.339 4 Y C 0.347 176.291 175.900 0.073 0.000 1.066 4 Y CA 0.133 58.267 58.100 0.056 0.000 1.357 4 Y CB 0.388 38.871 38.460 0.039 0.000 1.175 4 Y HN 0.644 nan 8.280 nan 0.000 0.525 5 D N 1.798 122.292 120.400 0.155 0.000 2.423 5 D HA 0.387 5.029 4.640 0.003 0.000 0.235 5 D C -1.983 174.461 176.300 0.241 0.000 1.011 5 D CA -0.653 53.440 54.000 0.155 0.000 0.963 5 D CB 1.240 42.099 40.800 0.098 0.000 1.349 5 D HN 0.302 nan 8.370 nan 0.000 0.508 6 Y N 3.190 123.540 120.300 0.083 0.000 2.362 6 Y HA 0.204 4.755 4.550 0.003 0.000 0.326 6 Y C 0.240 176.173 175.900 0.054 0.000 1.083 6 Y CA -1.177 56.987 58.100 0.107 0.000 1.073 6 Y CB 0.686 39.190 38.460 0.072 0.000 1.211 6 Y HN 0.433 nan 8.280 nan 0.000 0.433 7 F N 2.956 122.485 119.950 -0.703 0.000 2.115 7 F HA -0.131 4.397 4.527 0.003 0.000 0.300 7 F C 1.487 176.994 175.800 -0.488 0.000 1.092 7 F CA 1.782 59.471 58.000 -0.520 0.000 1.245 7 F CB -0.094 38.634 39.000 -0.454 0.000 0.995 7 F HN 0.455 nan 8.300 nan 0.000 0.481 8 R N 0.986 120.440 120.500 -1.743 0.000 2.359 8 R HA 0.199 4.540 4.340 0.003 0.000 0.231 8 R C 0.359 176.500 176.300 -0.265 0.000 0.913 8 R CA 0.098 55.574 56.100 -1.039 0.000 1.075 8 R CB -0.044 29.526 30.300 -1.217 0.000 1.087 8 R HN 0.262 nan 8.270 nan 0.000 0.515 9 S N -0.409 115.257 115.700 -0.057 0.000 2.430 9 S HA 0.023 4.494 4.470 0.003 0.000 0.282 9 S C 0.982 175.632 174.600 0.083 0.000 1.186 9 S CA -0.232 58.062 58.200 0.156 0.000 1.060 9 S CB 0.913 64.260 63.200 0.244 0.000 0.966 9 S HN 0.328 nan 8.310 nan 0.000 0.501 10 T N 5.597 120.208 114.554 0.094 0.000 2.624 10 T HA -0.208 4.144 4.350 0.003 0.000 0.268 10 T C 2.109 176.798 174.700 -0.017 0.000 1.041 10 T CA 2.047 64.140 62.100 -0.011 0.000 1.159 10 T CB -0.683 68.000 68.868 -0.308 0.000 0.863 10 T HN 0.855 nan 8.240 nan 0.000 0.434 11 A N 0.337 123.176 122.820 0.032 0.000 1.908 11 A HA -0.161 4.161 4.320 0.003 0.000 0.218 11 A C 2.756 180.372 177.584 0.052 0.000 1.181 11 A CA 1.829 53.896 52.037 0.049 0.000 0.627 11 A CB -1.335 17.732 19.000 0.111 0.000 0.818 11 A HN 0.668 nan 8.150 nan 0.000 0.445 12 C N -2.262 117.087 119.300 0.082 0.000 2.429 12 C HA -0.095 4.367 4.460 0.003 0.000 0.277 12 C C 2.460 177.503 174.990 0.088 0.000 1.262 12 C CA 0.985 60.047 59.018 0.073 0.000 1.733 12 C CB -1.481 26.312 27.740 0.087 0.000 2.010 12 C HN 0.702 nan 8.230 nan 0.000 0.483 13 Y N 2.223 122.472 120.300 -0.086 0.000 2.102 13 Y HA -0.236 4.316 4.550 0.003 0.000 0.280 13 Y C 2.557 178.391 175.900 -0.110 0.000 1.178 13 Y CA 1.675 59.702 58.100 -0.121 0.000 1.146 13 Y CB -0.905 37.447 38.460 -0.179 0.000 0.968 13 Y HN 0.322 nan 8.280 nan 0.000 0.504 14 R N -0.877 119.624 120.500 0.002 0.000 2.096 14 R HA -0.182 4.160 4.340 0.003 0.000 0.240 14 R C 2.235 178.492 176.300 -0.072 0.000 1.139 14 R CA 2.136 58.176 56.100 -0.099 0.000 0.952 14 R CB -0.750 29.502 30.300 -0.081 0.000 0.854 14 R HN 0.256 nan 8.270 nan 0.000 0.436 15 V N 0.828 120.718 119.914 -0.040 0.000 2.427 15 V HA -0.207 3.915 4.120 0.003 0.000 0.248 15 V C 2.287 178.309 176.094 -0.121 0.000 1.051 15 V CA 1.618 63.872 62.300 -0.077 0.000 1.048 15 V CB -0.541 31.243 31.823 -0.065 0.000 0.666 15 V HN 0.300 nan 8.190 nan 0.000 0.456 16 R N -0.039 120.427 120.500 -0.057 0.000 2.083 16 R HA -0.127 4.214 4.340 0.003 0.000 0.237 16 R C 2.290 178.553 176.300 -0.061 0.000 1.137 16 R CA 1.880 57.951 56.100 -0.049 0.000 0.951 16 R CB -0.528 29.802 30.300 0.050 0.000 0.851 16 R HN 0.437 nan 8.270 nan 0.000 0.434 17 I N 0.746 121.272 120.570 -0.073 0.000 2.127 17 I HA -0.303 3.868 4.170 0.003 0.000 0.241 17 I C 2.702 178.668 176.117 -0.251 0.000 1.075 17 I CA 1.474 62.622 61.300 -0.253 0.000 1.334 17 I CB -0.600 37.115 38.000 -0.475 0.000 1.040 17 I HN 0.205 nan 8.210 nan 0.000 0.405 18 A N 0.940 123.644 122.820 -0.193 0.000 1.940 18 A HA -0.179 4.143 4.320 0.003 0.000 0.219 18 A C 2.318 179.823 177.584 -0.131 0.000 1.176 18 A CA 1.579 53.531 52.037 -0.142 0.000 0.631 18 A CB -0.875 18.065 19.000 -0.100 0.000 0.814 18 A HN 0.408 nan 8.150 nan 0.000 0.446 19 L N -0.575 120.542 121.223 -0.178 0.000 2.056 19 L HA -0.202 4.140 4.340 0.003 0.000 0.207 19 L C 2.375 179.221 176.870 -0.040 0.000 1.078 19 L CA 1.618 56.340 54.840 -0.198 0.000 0.749 19 L CB -0.637 41.073 42.059 -0.581 0.000 0.901 19 L HN 0.513 nan 8.230 nan 0.000 0.433 20 N N -0.016 118.681 118.700 -0.006 0.000 2.106 20 N HA -0.166 4.576 4.740 0.003 0.000 0.188 20 N C 1.974 177.482 175.510 -0.004 0.000 1.029 20 N CA 0.823 53.896 53.050 0.039 0.000 0.848 20 N CB -0.118 38.385 38.487 0.027 0.000 1.007 20 N HN 0.241 nan 8.380 nan 0.000 0.423 21 L N 1.109 122.298 121.223 -0.056 0.000 2.079 21 L HA -0.173 4.169 4.340 0.003 0.000 0.210 21 L C 1.649 178.525 176.870 0.011 0.000 1.081 21 L CA 1.413 56.238 54.840 -0.025 0.000 0.752 21 L CB -0.168 41.858 42.059 -0.055 0.000 0.896 21 L HN 0.159 nan 8.230 nan 0.000 0.433 22 K N -0.309 120.080 120.400 -0.019 0.000 2.374 22 K HA 0.059 4.381 4.320 0.003 0.000 0.196 22 K C 0.213 176.757 176.600 -0.093 0.000 1.023 22 K CA -0.105 56.166 56.287 -0.026 0.000 1.103 22 K CB 0.363 32.814 32.500 -0.081 0.000 0.848 22 K HN 0.062 nan 8.250 nan 0.000 0.528 23 K N 0.884 121.263 120.400 -0.035 0.000 3.016 23 K HA -0.200 4.122 4.320 0.003 0.000 0.262 23 K C -0.465 176.098 176.600 -0.063 0.000 1.043 23 K CA 0.498 56.777 56.287 -0.012 0.000 0.761 23 K CB -1.711 30.801 32.500 0.020 0.000 1.230 23 K HN 0.275 nan 8.250 nan 0.000 0.485 24 I N 1.128 121.634 120.570 -0.108 0.000 2.529 24 I HA 0.122 4.294 4.170 0.003 0.000 0.284 24 I C 1.034 177.207 176.117 0.093 0.000 1.082 24 I CA -0.278 60.961 61.300 -0.102 0.000 1.406 24 I CB 0.981 38.885 38.000 -0.160 0.000 1.405 24 I HN 0.173 nan 8.210 nan 0.000 0.548 25 A N 7.527 130.388 122.820 0.069 0.000 2.362 25 A HA 0.493 4.815 4.320 0.003 0.000 0.276 25 A C -0.717 176.970 177.584 0.173 0.000 1.153 25 A CA -0.046 52.037 52.037 0.077 0.000 0.813 25 A CB -0.104 18.910 19.000 0.024 0.000 1.081 25 A HN 0.706 nan 8.150 nan 0.000 0.507 26 Y N -0.347 119.942 120.300 -0.019 0.000 2.644 26 Y HA 0.793 5.345 4.550 0.003 0.000 0.338 26 Y C -0.627 175.263 175.900 -0.017 0.000 1.119 26 Y CA -1.288 56.805 58.100 -0.011 0.000 1.060 26 Y CB 1.102 39.557 38.460 -0.007 0.000 1.294 26 Y HN 0.561 nan 8.280 nan 0.000 0.472 27 E N 1.682 121.925 120.200 0.072 0.000 2.256 27 E HA 0.386 4.738 4.350 0.003 0.000 0.267 27 E C -1.419 175.235 176.600 0.092 0.000 0.892 27 E CA -1.391 54.992 56.400 -0.029 0.000 0.775 27 E CB 2.255 31.943 29.700 -0.019 0.000 1.207 27 E HN 0.558 nan 8.360 nan 0.000 0.420 28 K N 2.518 122.928 120.400 0.016 0.000 2.318 28 K HA 0.523 4.845 4.320 0.003 0.000 0.249 28 K C -1.138 175.408 176.600 -0.090 0.000 0.942 28 K CA -0.660 55.645 56.287 0.030 0.000 0.808 28 K CB 1.421 33.995 32.500 0.123 0.000 1.189 28 K HN 0.520 nan 8.250 nan 0.000 0.428 29 I N 2.534 122.984 120.570 -0.200 0.000 2.389 29 I HA 0.165 4.337 4.170 0.003 0.000 0.288 29 I C -0.111 175.922 176.117 -0.140 0.000 0.999 29 I CA -0.819 60.323 61.300 -0.263 0.000 1.129 29 I CB 1.857 39.505 38.000 -0.586 0.000 1.288 29 I HN 0.478 nan 8.210 nan 0.000 0.444 30 E N 5.877 126.050 120.200 -0.044 0.000 2.289 30 E HA 0.280 4.632 4.350 0.003 0.000 0.278 30 E C -0.194 176.456 176.600 0.084 0.000 1.032 30 E CA -0.177 56.253 56.400 0.049 0.000 0.854 30 E CB 2.181 31.909 29.700 0.046 0.000 1.046 30 E HN 0.450 nan 8.360 nan 0.000 0.409 53 L N 0.973 122.184 121.223 -0.020 0.000 2.109 53 L HA 0.267 4.609 4.340 0.003 0.000 0.207 53 L C 0.989 177.878 176.870 0.031 0.000 1.086 53 L CA 2.164 56.992 54.840 -0.019 0.000 0.760 53 L CB 1.093 43.152 42.059 0.000 0.000 0.910 53 L HN 0.744 nan 8.230 nan 0.000 0.437 54 V N -3.548 116.399 119.914 0.055 0.000 2.733 54 V HA 0.606 4.728 4.120 0.003 0.000 0.306 54 V C -2.817 173.326 176.094 0.082 0.000 1.084 54 V CA -1.775 60.586 62.300 0.102 0.000 0.905 54 V CB 1.490 33.406 31.823 0.156 0.000 1.010 54 V HN -0.081 nan 8.190 nan 0.000 0.424 55 P HA 0.457 nan 4.420 nan 0.000 0.278 55 P C -0.535 176.803 177.300 0.062 0.000 1.238 55 P CA 0.102 63.251 63.100 0.082 0.000 0.794 55 P CB 1.670 33.402 31.700 0.054 0.000 0.955 56 S N 1.610 117.369 115.700 0.099 0.000 2.548 56 S HA 0.571 5.043 4.470 0.003 0.000 0.276 56 S C -1.524 173.140 174.600 0.107 0.000 1.129 56 S CA -0.620 57.613 58.200 0.055 0.000 0.931 56 S CB 0.576 63.768 63.200 -0.012 0.000 1.068 56 S HN 0.293 nan 8.310 nan 0.000 0.480 57 L N 4.033 125.272 121.223 0.027 0.000 2.325 57 L HA 0.587 4.929 4.340 0.003 0.000 0.281 57 L C -0.850 176.034 176.870 0.025 0.000 1.004 57 L CA -0.242 54.620 54.840 0.038 0.000 0.823 57 L CB 1.643 43.675 42.059 -0.045 0.000 1.236 57 L HN 0.680 nan 8.230 nan 0.000 0.415 58 D N 5.563 126.035 120.400 0.121 0.000 2.317 58 D HA 0.298 4.939 4.640 0.003 0.000 0.234 58 D C -0.711 175.627 176.300 0.063 0.000 1.112 58 D CA -0.117 53.941 54.000 0.097 0.000 0.840 58 D CB 0.792 41.729 40.800 0.229 0.000 1.078 58 D HN 0.444 nan 8.370 nan 0.000 0.486 59 I N 3.440 124.018 120.570 0.015 0.000 2.503 59 I HA 0.197 4.368 4.170 0.003 0.000 0.277 59 I C 0.414 176.551 176.117 0.033 0.000 1.078 59 I CA -0.465 60.849 61.300 0.024 0.000 1.184 59 I CB -0.058 37.928 38.000 -0.023 0.000 1.353 59 I HN 0.399 nan 8.210 nan 0.000 0.490 60 N N 4.316 123.044 118.700 0.047 0.000 2.727 60 N HA -0.244 4.498 4.740 0.003 0.000 0.249 60 N C 1.061 176.588 175.510 0.029 0.000 1.048 60 N CA 0.452 53.526 53.050 0.041 0.000 0.714 60 N CB -0.577 37.934 38.487 0.041 0.000 0.959 60 N HN 1.069 nan 8.380 nan 0.000 0.544 61 G N -0.835 107.981 108.800 0.028 0.000 2.308 61 G HA2 -0.324 3.637 3.960 0.003 0.000 0.221 61 G HA3 -0.324 3.637 3.960 0.003 0.000 0.221 61 G C -0.079 174.817 174.900 -0.007 0.000 1.032 61 G CA 0.164 45.273 45.100 0.015 0.000 0.623 61 G HN 0.427 nan 8.290 nan 0.000 0.506 62 Q N 0.809 120.601 119.800 -0.013 0.000 2.314 62 Q HA 0.529 4.870 4.340 0.003 0.000 0.258 62 Q C -0.226 175.737 176.000 -0.061 0.000 0.954 62 Q CA -0.117 55.664 55.803 -0.037 0.000 0.890 62 Q CB 1.259 29.976 28.738 -0.036 0.000 1.210 62 Q HN 0.315 nan 8.270 nan 0.000 0.410 63 I N 3.049 123.572 120.570 -0.079 0.000 2.460 63 I HA 0.387 4.558 4.170 0.003 0.000 0.298 63 I C -0.514 175.532 176.117 -0.117 0.000 0.989 63 I CA -0.807 60.433 61.300 -0.100 0.000 1.173 63 I CB 1.353 39.284 38.000 -0.116 0.000 1.338 63 I HN 0.469 nan 8.210 nan 0.000 0.456 64 L N 5.983 127.130 121.223 -0.128 0.000 2.438 64 L HA 0.608 4.950 4.340 0.003 0.000 0.270 64 L C -0.055 176.758 176.870 -0.095 0.000 0.972 64 L CA 0.083 54.841 54.840 -0.137 0.000 0.831 64 L CB 1.702 43.621 42.059 -0.232 0.000 1.273 64 L HN 0.764 nan 8.230 nan 0.000 0.405 65 S N 3.055 118.711 115.700 -0.074 0.000 2.759 65 S HA 0.821 5.293 4.470 0.003 0.000 0.310 65 S C -1.222 173.356 174.600 -0.036 0.000 1.123 65 S CA -0.527 57.644 58.200 -0.049 0.000 0.959 65 S CB 1.696 64.868 63.200 -0.047 0.000 1.172 65 S HN 0.705 nan 8.310 nan 0.000 0.539 66 Q N 0.497 120.285 119.800 -0.020 0.000 2.698 66 Q HA -0.094 4.248 4.340 0.003 0.000 0.196 66 Q C 0.097 176.094 176.000 -0.004 0.000 1.408 66 Q CA 0.678 56.474 55.803 -0.011 0.000 0.519 66 Q CB -1.809 26.919 28.738 -0.016 0.000 0.672 66 Q HN 1.285 nan 8.270 nan 0.000 0.319 70 I N 0.880 121.466 120.570 0.026 0.000 2.252 70 I HA -0.164 4.007 4.170 0.003 0.000 0.245 70 I C 2.248 178.419 176.117 0.092 0.000 1.102 70 I CA 1.595 62.919 61.300 0.040 0.000 1.385 70 I CB -0.212 37.787 38.000 -0.002 0.000 1.064 70 I HN 0.366 nan 8.210 nan 0.000 0.414 71 I N 0.690 121.287 120.570 0.046 0.000 2.315 71 I HA -0.280 3.891 4.170 0.003 0.000 0.248 71 I C 1.905 178.053 176.117 0.052 0.000 1.117 71 I CA 1.360 62.681 61.300 0.034 0.000 1.404 71 I CB -0.463 37.540 38.000 0.005 0.000 1.071 71 I HN 0.203 nan 8.210 nan 0.000 0.419 72 D N -0.006 120.430 120.400 0.060 0.000 2.178 72 D HA -0.216 4.426 4.640 0.003 0.000 0.202 72 D C 1.874 178.224 176.300 0.083 0.000 0.974 72 D CA 1.081 55.114 54.000 0.055 0.000 0.841 72 D CB -0.204 40.624 40.800 0.047 0.000 0.953 72 D HN 0.381 nan 8.370 nan 0.000 0.478 73 Y N 1.039 121.337 120.300 -0.004 0.000 2.200 73 Y HA -0.087 4.465 4.550 0.003 0.000 0.290 73 Y C 1.972 177.879 175.900 0.011 0.000 1.137 73 Y CA 1.200 59.302 58.100 0.002 0.000 1.163 73 Y CB -0.236 38.222 38.460 -0.002 0.000 0.988 73 Y HN -0.091 nan 8.280 nan 0.000 0.518 74 L N 0.085 121.346 121.223 0.063 0.000 2.042 74 L HA -0.216 4.126 4.340 0.003 0.000 0.210 74 L C 2.432 179.277 176.870 -0.041 0.000 1.076 74 L CA 1.585 56.414 54.840 -0.019 0.000 0.749 74 L CB -0.607 41.468 42.059 0.026 0.000 0.893 74 L HN 0.269 nan 8.230 nan 0.000 0.432 75 E N -0.095 120.095 120.200 -0.016 0.000 2.150 75 E HA -0.233 4.118 4.350 0.003 0.000 0.193 75 E C 1.987 178.561 176.600 -0.043 0.000 0.985 75 E CA 1.024 57.422 56.400 -0.002 0.000 0.814 75 E CB 0.147 29.850 29.700 0.006 0.000 0.752 75 E HN 0.444 nan 8.360 nan 0.000 0.466 76 E N 1.218 121.358 120.200 -0.101 0.000 2.016 76 E HA -0.067 4.284 4.350 0.003 0.000 0.190 76 E C 1.970 178.474 176.600 -0.160 0.000 0.985 76 E CA 0.611 56.936 56.400 -0.126 0.000 0.802 76 E CB -0.201 29.409 29.700 -0.149 0.000 0.762 76 E HN 0.183 nan 8.360 nan 0.000 0.448 77 I N -0.539 119.863 120.570 -0.279 0.000 3.111 77 I HA -0.099 4.072 4.170 0.003 0.000 0.272 77 I C 0.073 176.162 176.117 -0.048 0.000 1.268 77 I CA 0.820 61.988 61.300 -0.220 0.000 1.467 77 I CB 0.132 37.904 38.000 -0.379 0.000 1.087 77 I HN 0.143 nan 8.210 nan 0.000 0.467 78 H N 1.233 120.227 119.070 -0.128 0.000 2.538 78 H HA 0.312 4.869 4.556 0.003 0.000 0.239 78 H C -2.103 173.196 175.328 -0.049 0.000 1.401 78 H CA -1.523 54.484 56.048 -0.068 0.000 1.499 78 H CB 0.762 30.494 29.762 -0.050 0.000 1.624 78 H HN -0.027 nan 8.280 nan 0.000 0.524 79 P HA -0.164 nan 4.420 nan 0.000 0.221 79 P C 0.291 177.498 177.300 -0.154 0.000 1.145 79 P CA 0.880 63.909 63.100 -0.119 0.000 0.795 79 P CB 0.610 32.248 31.700 -0.104 0.000 0.775 83 L N 0.070 121.329 121.223 0.060 0.000 2.567 83 L HA 0.325 4.667 4.340 0.003 0.000 0.225 83 L C 0.362 177.272 176.870 0.068 0.000 1.119 83 L CA 0.454 55.333 54.840 0.066 0.000 0.871 83 L CB -0.058 42.030 42.059 0.048 0.000 1.036 83 L HN 0.250 nan 8.230 nan 0.000 0.459 84 L N -0.151 121.105 121.223 0.054 0.000 2.341 84 L HA 0.518 4.860 4.340 0.003 0.000 0.267 84 L C -2.193 174.714 176.870 0.061 0.000 1.009 84 L CA -1.900 52.967 54.840 0.046 0.000 0.819 84 L CB 2.094 44.160 42.059 0.013 0.000 1.323 84 L HN -0.220 nan 8.230 nan 0.000 0.425 85 P HA 0.192 nan 4.420 nan 0.000 0.275 85 P C -0.404 176.929 177.300 0.056 0.000 1.266 85 P CA -0.470 62.689 63.100 0.098 0.000 0.793 85 P CB 1.354 33.147 31.700 0.155 0.000 1.074 86 K N -0.736 119.703 120.400 0.064 0.000 2.243 86 K HA -0.019 4.302 4.320 0.003 0.000 0.201 86 K C 0.484 177.109 176.600 0.042 0.000 1.051 86 K CA 0.463 56.777 56.287 0.044 0.000 0.970 86 K CB -0.357 32.168 32.500 0.043 0.000 0.755 86 K HN 0.498 nan 8.250 nan 0.000 0.465 87 D N 0.619 121.054 120.400 0.058 0.000 2.434 87 D HA -0.006 4.635 4.640 0.003 0.000 0.252 87 D C -1.840 174.489 176.300 0.048 0.000 1.185 87 D CA -1.597 52.441 54.000 0.062 0.000 0.886 87 D CB 1.225 42.079 40.800 0.090 0.000 1.148 87 D HN -0.106 nan 8.370 nan 0.000 0.483 88 P HA -0.099 nan 4.420 nan 0.000 0.216 88 P C 0.448 177.770 177.300 0.037 0.000 1.153 88 P CA 0.619 63.741 63.100 0.037 0.000 0.858 88 P CB -0.015 31.714 31.700 0.049 0.000 0.789 92 A N 1.141 123.831 122.820 -0.217 0.000 1.898 92 A HA -0.030 4.292 4.320 0.003 0.000 0.216 92 A C 1.958 179.351 177.584 -0.318 0.000 1.181 92 A CA 2.248 54.143 52.037 -0.237 0.000 0.620 92 A CB -1.074 17.788 19.000 -0.230 0.000 0.819 92 A HN 0.455 nan 8.150 nan 0.000 0.442 93 T N 0.359 114.619 114.554 -0.490 0.000 2.665 93 T HA -0.149 4.203 4.350 0.003 0.000 0.268 93 T C 1.703 176.209 174.700 -0.322 0.000 1.035 93 T CA 1.762 63.570 62.100 -0.486 0.000 1.151 93 T CB -0.320 68.175 68.868 -0.621 0.000 0.862 93 T HN 0.228 nan 8.240 nan 0.000 0.438 94 L N 0.674 121.729 121.223 -0.281 0.000 2.109 94 L HA 0.107 4.449 4.340 0.003 0.000 0.207 94 L C 2.349 179.145 176.870 -0.123 0.000 1.086 94 L CA 1.468 56.197 54.840 -0.186 0.000 0.760 94 L CB -0.644 41.337 42.059 -0.130 0.000 0.910 94 L HN 0.121 nan 8.230 nan 0.000 0.437 95 K N -0.039 120.288 120.400 -0.123 0.000 2.147 95 K HA -0.066 4.256 4.320 0.003 0.000 0.205 95 K C 1.250 177.798 176.600 -0.087 0.000 1.049 95 K CA 0.815 57.053 56.287 -0.082 0.000 0.936 95 K CB -0.080 32.371 32.500 -0.081 0.000 0.722 95 K HN 0.464 nan 8.250 nan 0.000 0.446 99 L N 0.872 122.099 121.223 0.007 0.000 2.291 99 L HA 0.054 4.395 4.340 0.003 0.000 0.214 99 L C 2.202 179.061 176.870 -0.017 0.000 1.120 99 L CA 0.987 55.817 54.840 -0.016 0.000 0.799 99 L CB -0.337 41.699 42.059 -0.039 0.000 0.925 99 L HN 0.476 nan 8.230 nan 0.000 0.446 100 I N -0.877 119.700 120.570 0.012 0.000 2.163 100 I HA -0.283 3.888 4.170 0.003 0.000 0.243 100 I C 2.385 178.492 176.117 -0.017 0.000 1.085 100 I CA 1.219 62.526 61.300 0.012 0.000 1.347 100 I CB -0.216 37.839 38.000 0.091 0.000 1.044 100 I HN 0.024 nan 8.210 nan 0.000 0.408 101 V N 0.770 120.695 119.914 0.019 0.000 2.323 101 V HA -0.215 3.907 4.120 0.003 0.000 0.244 101 V C 2.618 178.680 176.094 -0.053 0.000 1.041 101 V CA 1.933 64.194 62.300 -0.064 0.000 1.025 101 V CB -0.851 30.933 31.823 -0.066 0.000 0.656 101 V HN 0.475 nan 8.190 nan 0.000 0.451 102 A N -1.858 120.948 122.820 -0.023 0.000 1.969 102 A HA -0.193 4.128 4.320 0.003 0.000 0.218 102 A C 2.180 179.748 177.584 -0.027 0.000 1.169 102 A CA 2.166 54.197 52.037 -0.009 0.000 0.635 102 A CB -0.610 18.385 19.000 -0.008 0.000 0.810 102 A HN 0.597 nan 8.150 nan 0.000 0.445 103 C N -1.583 117.683 119.300 -0.057 0.000 2.478 103 C HA 0.243 4.705 4.460 0.003 0.000 0.397 103 C C 0.530 175.437 174.990 -0.139 0.000 1.360 103 C CA -0.412 58.553 59.018 -0.087 0.000 2.191 103 C CB -0.487 27.209 27.740 -0.075 0.000 2.654 103 C HN 0.492 nan 8.230 nan 0.000 0.548 107 P HA -0.098 nan 4.420 nan 0.000 0.215 107 P C 1.388 178.510 177.300 -0.296 0.000 1.153 107 P CA 1.139 64.062 63.100 -0.295 0.000 0.853 107 P CB 0.109 31.682 31.700 -0.213 0.000 0.788 108 L N -0.926 120.075 121.223 -0.371 0.000 2.265 108 L HA -0.087 4.254 4.340 0.003 0.000 0.215 108 L C 1.440 178.240 176.870 -0.116 0.000 1.117 108 L CA 1.744 56.346 54.840 -0.397 0.000 0.782 108 L CB -1.294 40.119 42.059 -1.076 0.000 0.914 108 L HN 0.031 nan 8.230 nan 0.000 0.441 109 N N -1.241 117.311 118.700 -0.248 0.000 2.184 109 N HA 0.029 4.771 4.740 0.003 0.000 0.206 109 N C 0.394 175.800 175.510 -0.173 0.000 1.151 109 N CA -0.076 52.815 53.050 -0.265 0.000 0.878 109 N CB -0.104 37.883 38.487 -0.833 0.000 1.014 109 N HN 0.323 nan 8.380 nan 0.000 0.512 110 N N 0.920 119.470 118.700 -0.250 0.000 2.353 110 N HA -0.106 4.636 4.740 0.003 0.000 0.248 110 N C 1.399 176.882 175.510 -0.044 0.000 1.240 110 N CA -0.196 52.730 53.050 -0.206 0.000 0.862 110 N CB 0.653 38.987 38.487 -0.254 0.000 1.086 110 N HN -0.074 nan 8.380 nan 0.000 0.453 111 L N 4.332 125.563 121.223 0.012 0.000 2.043 111 L HA -0.228 4.114 4.340 0.003 0.000 0.212 111 L C 2.476 179.352 176.870 0.010 0.000 1.075 111 L CA 1.779 56.647 54.840 0.047 0.000 0.752 111 L CB -0.670 41.425 42.059 0.061 0.000 0.891 111 L HN 0.755 nan 8.230 nan 0.000 0.432 112 R N -1.307 119.183 120.500 -0.018 0.000 2.193 112 R HA -0.098 4.244 4.340 0.003 0.000 0.229 112 R C 1.693 177.974 176.300 -0.032 0.000 1.110 112 R CA 1.774 57.858 56.100 -0.026 0.000 0.988 112 R CB -0.914 29.364 30.300 -0.036 0.000 0.871 112 R HN 0.375 nan 8.270 nan 0.000 0.458 113 V N 1.918 121.811 119.914 -0.035 0.000 2.379 113 V HA -0.139 3.982 4.120 0.003 0.000 0.243 113 V C 2.517 178.557 176.094 -0.090 0.000 1.035 113 V CA 1.285 63.561 62.300 -0.040 0.000 1.035 113 V CB -0.375 31.453 31.823 0.007 0.000 0.673 113 V HN 0.208 nan 8.190 nan 0.000 0.457 114 L N 0.372 121.560 121.223 -0.057 0.000 2.042 114 L HA -0.191 4.151 4.340 0.003 0.000 0.210 114 L C 2.418 179.249 176.870 -0.065 0.000 1.076 114 L CA 1.593 56.385 54.840 -0.080 0.000 0.749 114 L CB -1.000 41.080 42.059 0.035 0.000 0.893 114 L HN 0.331 nan 8.230 nan 0.000 0.432 115 N N 0.309 118.991 118.700 -0.029 0.000 2.120 115 N HA -0.196 4.546 4.740 0.003 0.000 0.188 115 N C 1.955 177.444 175.510 -0.035 0.000 1.024 115 N CA 1.127 54.165 53.050 -0.021 0.000 0.852 115 N CB -0.318 38.162 38.487 -0.012 0.000 1.003 115 N HN 0.185 nan 8.380 nan 0.000 0.424 116 R N 1.256 121.729 120.500 -0.044 0.000 2.103 116 R HA -0.012 4.330 4.340 0.003 0.000 0.242 116 R C 2.078 178.371 176.300 -0.011 0.000 1.142 116 R CA 1.130 57.208 56.100 -0.037 0.000 0.960 116 R CB -0.699 29.583 30.300 -0.030 0.000 0.858 116 R HN 0.252 nan 8.270 nan 0.000 0.439 117 L N -0.010 121.183 121.223 -0.050 0.000 2.046 117 L HA -0.151 4.191 4.340 0.003 0.000 0.208 117 L C 2.427 179.328 176.870 0.052 0.000 1.077 117 L CA 1.755 56.597 54.840 0.003 0.000 0.747 117 L CB -0.465 41.426 42.059 -0.280 0.000 0.896 117 L HN 0.177 nan 8.230 nan 0.000 0.432 118 K N -0.006 120.390 120.400 -0.007 0.000 2.057 118 K HA -0.181 4.141 4.320 0.003 0.000 0.207 118 K C 2.060 178.655 176.600 -0.008 0.000 1.049 118 K CA 1.501 57.790 56.287 0.004 0.000 0.931 118 K CB -0.051 32.449 32.500 0.000 0.000 0.714 118 K HN 0.365 nan 8.250 nan 0.000 0.440 119 E N 0.389 120.570 120.200 -0.031 0.000 2.021 119 E HA -0.190 4.162 4.350 0.003 0.000 0.189 119 E C 2.209 178.735 176.600 -0.123 0.000 0.980 119 E CA 0.873 57.235 56.400 -0.062 0.000 0.803 119 E CB 0.073 29.736 29.700 -0.061 0.000 0.766 119 E HN 0.264 nan 8.360 nan 0.000 0.449 120 Q N -0.421 119.262 119.800 -0.194 0.000 2.187 120 Q HA -0.078 4.263 4.340 0.003 0.000 0.199 120 Q C 0.737 176.305 176.000 -0.719 0.000 0.957 120 Q CA 1.085 56.597 55.803 -0.486 0.000 0.857 120 Q CB 0.265 28.614 28.738 -0.649 0.000 0.929 120 Q HN 0.196 nan 8.270 nan 0.000 0.453 121 F N 0.671 120.583 119.950 -0.063 0.000 2.724 121 F HA 0.220 4.748 4.527 0.002 0.000 0.310 121 F C -0.378 175.394 175.800 -0.046 0.000 1.107 121 F CA -0.473 57.495 58.000 -0.054 0.000 1.218 121 F CB 0.129 39.088 39.000 -0.068 0.000 1.042 121 F HN 0.065 nan 8.300 nan 0.000 0.540 122 N N 0.817 119.552 118.700 0.058 0.000 2.718 122 N HA -0.259 4.483 4.740 0.003 0.000 0.268 122 N C -0.121 175.422 175.510 0.056 0.000 0.965 122 N CA 0.505 53.577 53.050 0.036 0.000 0.817 122 N CB -1.526 36.970 38.487 0.014 0.000 0.914 122 N HN 0.344 nan 8.380 nan 0.000 0.558 123 A N 0.417 123.275 122.820 0.063 0.000 2.477 123 A HA 0.367 4.689 4.320 0.003 0.000 0.246 123 A C 0.831 178.431 177.584 0.027 0.000 1.078 123 A CA -0.056 52.002 52.037 0.036 0.000 0.770 123 A CB 0.172 19.170 19.000 -0.004 0.000 1.011 123 A HN 0.775 nan 8.150 nan 0.000 0.494 124 N N 1.241 119.957 118.700 0.027 0.000 2.434 124 N HA 0.136 4.878 4.740 0.003 0.000 0.266 124 N C 0.481 176.013 175.510 0.036 0.000 1.223 124 N CA -0.157 52.910 53.050 0.030 0.000 0.972 124 N CB 0.331 38.834 38.487 0.027 0.000 1.207 124 N HN 0.652 nan 8.380 nan 0.000 0.525 125 E N -0.429 119.797 120.200 0.044 0.000 2.147 125 E HA -0.317 4.035 4.350 0.003 0.000 0.199 125 E C 1.038 177.673 176.600 0.058 0.000 1.005 125 E CA 1.456 57.892 56.400 0.059 0.000 0.810 125 E CB -0.028 29.709 29.700 0.062 0.000 0.736 125 E HN 0.825 nan 8.360 nan 0.000 0.460 126 E N 0.536 120.762 120.200 0.042 0.000 2.204 126 E HA -0.220 4.132 4.350 0.003 0.000 0.195 126 E C 1.927 178.547 176.600 0.033 0.000 0.990 126 E CA 0.920 57.340 56.400 0.033 0.000 0.821 126 E CB 0.156 29.870 29.700 0.024 0.000 0.750 126 E HN 0.305 nan 8.360 nan 0.000 0.477 127 Q N -0.439 119.384 119.800 0.039 0.000 2.204 127 Q HA -0.042 4.300 4.340 0.003 0.000 0.198 127 Q C 2.290 178.338 176.000 0.079 0.000 0.946 127 Q CA 0.861 56.691 55.803 0.044 0.000 0.859 127 Q CB 0.402 29.153 28.738 0.022 0.000 0.946 127 Q HN 0.165 nan 8.270 nan 0.000 0.474 128 V N 1.176 121.131 119.914 0.068 0.000 2.287 128 V HA -0.261 3.860 4.120 0.003 0.000 0.248 128 V C 2.140 178.359 176.094 0.208 0.000 1.053 128 V CA 1.475 63.836 62.300 0.101 0.000 1.027 128 V CB -0.444 31.429 31.823 0.083 0.000 0.646 128 V HN 0.313 nan 8.190 nan 0.000 0.447 129 L N -0.100 121.206 121.223 0.138 0.000 2.131 129 L HA -0.140 4.201 4.340 0.003 0.000 0.210 129 L C 2.303 179.180 176.870 0.013 0.000 1.092 129 L CA 1.889 56.782 54.840 0.088 0.000 0.759 129 L CB -0.637 41.427 42.059 0.008 0.000 0.903 129 L HN 0.359 nan 8.230 nan 0.000 0.435 130 E N -1.530 118.697 120.200 0.045 0.000 2.107 130 E HA -0.245 4.106 4.350 0.003 0.000 0.191 130 E C 1.838 178.520 176.600 0.136 0.000 0.982 130 E CA 1.045 57.470 56.400 0.040 0.000 0.809 130 E CB -0.323 29.397 29.700 0.033 0.000 0.756 130 E HN 0.648 nan 8.360 nan 0.000 0.459 131 W N 0.201 121.492 121.300 -0.014 0.000 2.379 131 W HA -0.244 4.417 4.660 0.002 0.000 0.307 131 W C 1.566 178.103 176.519 0.029 0.000 1.200 131 W CA 1.169 58.488 57.345 -0.044 0.000 1.297 131 W CB -0.726 28.764 29.460 0.050 0.000 1.140 131 W HN 0.142 nan 8.180 nan 0.000 0.507 132 Y N 1.034 121.525 120.300 0.319 0.000 2.114 132 Y HA -0.314 4.237 4.550 0.002 0.000 0.282 132 Y C 2.936 178.917 175.900 0.134 0.000 1.165 132 Y CA 2.891 61.113 58.100 0.204 0.000 1.148 132 Y CB -1.074 37.446 38.460 0.100 0.000 0.972 132 Y HN 0.083 nan 8.280 nan 0.000 0.504 133 H N -3.200 116.008 119.070 0.230 0.000 2.428 133 H HA -0.149 4.409 4.556 0.003 0.000 0.296 133 H C 1.965 177.291 175.328 -0.004 0.000 1.062 133 H CA 0.803 56.958 56.048 0.178 0.000 1.350 133 H CB -0.105 29.911 29.762 0.423 0.000 1.403 133 H HN 0.410 nan 8.280 nan 0.000 0.533 134 H N 0.146 119.138 119.070 -0.131 0.000 2.319 134 H HA -0.189 4.369 4.556 0.003 0.000 0.299 134 H C 1.728 176.751 175.328 -0.508 0.000 1.092 134 H CA 1.943 57.725 56.048 -0.443 0.000 1.302 134 H CB -0.451 28.788 29.762 -0.871 0.000 1.373 134 H HN 0.371 nan 8.280 nan 0.000 0.497 135 W N 0.006 121.046 121.300 -0.434 0.000 2.436 135 W HA 0.024 4.686 4.660 0.003 0.000 0.284 135 W C 2.311 178.495 176.519 -0.559 0.000 1.225 135 W CA 0.145 57.152 57.345 -0.564 0.000 1.271 135 W CB -0.020 29.092 29.460 -0.580 0.000 1.114 135 W HN 0.161 nan 8.180 nan 0.000 0.559 136 L N 0.783 121.768 121.223 -0.396 0.000 2.017 136 L HA -0.229 4.112 4.340 0.003 0.000 0.208 136 L C 2.567 179.073 176.870 -0.606 0.000 1.073 136 L CA 1.649 56.047 54.840 -0.735 0.000 0.745 136 L CB -0.831 40.614 42.059 -1.024 0.000 0.894 136 L HN -0.014 nan 8.230 nan 0.000 0.432 137 K N -0.230 119.991 120.400 -0.298 0.000 2.025 137 K HA -0.156 4.166 4.320 0.003 0.000 0.207 137 K C 1.983 178.601 176.600 0.030 0.000 1.049 137 K CA 1.915 58.298 56.287 0.160 0.000 0.933 137 K CB -0.148 32.554 32.500 0.336 0.000 0.714 137 K HN 0.128 nan 8.250 nan 0.000 0.438 138 T N 0.151 114.605 114.554 -0.166 0.000 2.635 138 T HA -0.164 4.187 4.350 0.003 0.000 0.267 138 T C 1.838 176.484 174.700 -0.089 0.000 1.040 138 T CA 1.698 63.709 62.100 -0.148 0.000 1.156 138 T CB -0.835 67.893 68.868 -0.232 0.000 0.863 138 T HN 0.579 nan 8.240 nan 0.000 0.430 139 G N 0.325 109.009 108.800 -0.194 0.000 2.402 139 G HA2 -0.095 3.867 3.960 0.003 0.000 0.216 139 G HA3 -0.095 3.867 3.960 0.003 0.000 0.216 139 G C 1.262 176.056 174.900 -0.176 0.000 1.162 139 G CA 0.270 45.233 45.100 -0.229 0.000 0.777 139 G HN 0.389 nan 8.290 nan 0.000 0.539 140 F N 1.741 121.545 119.950 -0.243 0.000 2.186 140 F HA 0.041 4.570 4.527 0.003 0.000 0.299 140 F C 2.385 178.049 175.800 -0.227 0.000 1.090 140 F CA 0.686 58.410 58.000 -0.460 0.000 1.307 140 F CB -0.516 37.832 39.000 -1.086 0.000 1.019 140 F HN 0.070 nan 8.300 nan 0.000 0.489 141 D N 0.163 120.685 120.400 0.204 0.000 2.116 141 D HA -0.209 4.433 4.640 0.003 0.000 0.193 141 D C 2.352 178.776 176.300 0.207 0.000 0.998 141 D CA 1.725 55.911 54.000 0.310 0.000 0.836 141 D CB -0.611 40.328 40.800 0.232 0.000 0.951 141 D HN 0.236 nan 8.370 nan 0.000 0.449 142 A N -0.062 122.841 122.820 0.139 0.000 1.872 142 A HA -0.109 4.213 4.320 0.003 0.000 0.214 142 A C 2.162 179.822 177.584 0.127 0.000 1.187 142 A CA 0.830 52.928 52.037 0.102 0.000 0.614 142 A CB -1.026 18.006 19.000 0.052 0.000 0.826 142 A HN 0.201 nan 8.150 nan 0.000 0.442 143 F N 0.806 120.769 119.950 0.021 0.000 2.065 143 F HA -0.225 4.304 4.527 0.002 0.000 0.298 143 F C 2.319 178.155 175.800 0.060 0.000 1.112 143 F CA 2.380 60.399 58.000 0.033 0.000 1.212 143 F CB -0.301 38.729 39.000 0.050 0.000 0.975 143 F HN 0.371 nan 8.300 nan 0.000 0.476 144 E N 0.357 120.782 120.200 0.375 0.000 2.097 144 E HA -0.298 4.054 4.350 0.003 0.000 0.196 144 E C 2.069 178.775 176.600 0.177 0.000 1.000 144 E CA 1.784 58.361 56.400 0.296 0.000 0.804 144 E CB -0.353 29.570 29.700 0.372 0.000 0.740 144 E HN 0.444 nan 8.360 nan 0.000 0.454 145 E N 0.481 120.768 120.200 0.145 0.000 2.077 145 E HA -0.152 4.200 4.350 0.003 0.000 0.193 145 E C 1.752 178.373 176.600 0.035 0.000 0.989 145 E CA 1.485 57.937 56.400 0.087 0.000 0.800 145 E CB -0.044 29.704 29.700 0.080 0.000 0.746 145 E HN 0.201 nan 8.360 nan 0.000 0.452 146 K N -0.453 119.938 120.400 -0.016 0.000 2.211 146 K HA -0.100 4.222 4.320 0.003 0.000 0.203 146 K C 1.795 178.354 176.600 -0.067 0.000 1.050 146 K CA 0.634 56.874 56.287 -0.079 0.000 0.945 146 K CB -0.070 32.316 32.500 -0.191 0.000 0.732 146 K HN 0.144 nan 8.250 nan 0.000 0.451 147 L N 0.286 121.487 121.223 -0.037 0.000 2.083 147 L HA -0.074 4.267 4.340 0.003 0.000 0.209 147 L C 2.241 179.144 176.870 0.054 0.000 1.083 147 L CA 1.692 56.545 54.840 0.023 0.000 0.752 147 L CB -1.181 40.949 42.059 0.118 0.000 0.899 147 L HN 0.213 nan 8.230 nan 0.000 0.433 148 G N -1.685 107.149 108.800 0.056 0.000 2.471 148 G HA2 -0.102 3.860 3.960 0.003 0.000 0.219 148 G HA3 -0.102 3.860 3.960 0.003 0.000 0.219 148 G C 1.486 176.415 174.900 0.048 0.000 1.125 148 G CA 0.636 45.769 45.100 0.055 0.000 0.775 148 G HN 0.488 nan 8.290 nan 0.000 0.548 149 A N -0.395 122.450 122.820 0.042 0.000 2.208 149 A HA 0.537 4.858 4.320 0.003 0.000 0.209 149 A C 0.930 178.557 177.584 0.072 0.000 1.161 149 A CA 0.000 52.066 52.037 0.047 0.000 0.782 149 A CB -0.028 18.994 19.000 0.035 0.000 0.816 149 A HN 0.304 nan 8.150 nan 0.000 0.477 150 L N -0.589 120.687 121.223 0.089 0.000 2.352 150 L HA 0.643 4.985 4.340 0.003 0.000 0.269 150 L C 0.431 177.389 176.870 0.147 0.000 1.034 150 L CA -0.507 54.433 54.840 0.166 0.000 0.806 150 L CB 1.414 43.603 42.059 0.216 0.000 1.244 150 L HN 0.263 nan 8.230 nan 0.000 0.447 151 E N 2.188 122.493 120.200 0.175 0.000 2.156 151 E HA 0.551 4.902 4.350 0.003 0.000 0.279 151 E C -0.704 175.861 176.600 -0.059 0.000 0.965 151 E CA -0.874 55.555 56.400 0.048 0.000 0.789 151 E CB 1.326 nan 29.700 nan 0.000 1.098 151 E HN 0.637 nan 8.360 nan 0.000 0.397 152 R N 0.868 121.326 120.500 -0.071 0.000 2.621 152 R HA 0.566 4.908 4.340 0.003 0.000 0.292 152 R C -0.910 175.312 176.300 -0.129 0.000 0.969 152 R CA -0.750 55.271 56.100 -0.131 0.000 0.887 152 R CB 1.786 32.040 30.300 -0.077 0.000 1.180 152 R HN 0.415 nan 8.270 nan 0.000 0.450 153 D N 1.038 121.341 120.400 -0.162 0.000 2.349 153 D HA 0.024 4.666 4.640 0.003 0.000 0.215 153 D C -0.343 175.872 176.300 -0.141 0.000 1.016 153 D CA 0.833 54.754 54.000 -0.132 0.000 0.870 153 D CB 0.497 41.219 40.800 -0.130 0.000 0.917 153 D HN 0.581 nan 8.370 nan 0.000 0.524 154 K N -1.893 118.398 120.400 -0.182 0.000 2.680 154 K HA 0.344 4.666 4.320 0.003 0.000 0.295 154 K C -3.131 173.294 176.600 -0.291 0.000 1.052 154 K CA -1.410 54.719 56.287 -0.262 0.000 0.863 154 K CB 0.554 32.831 32.500 -0.370 0.000 1.549 154 K HN -0.387 nan 8.250 nan 0.000 0.391 155 P HA 0.110 nan 4.420 nan 0.000 0.244 155 P C -0.546 176.627 177.300 -0.210 0.000 1.769 155 P CA -0.243 62.712 63.100 -0.240 0.000 1.102 155 P CB 0.143 31.754 31.700 -0.148 0.000 1.937 156 V N -1.223 118.620 119.914 -0.119 0.000 3.167 156 V HA 0.358 4.480 4.120 0.003 0.000 0.310 156 V C 1.128 177.262 176.094 0.068 0.000 1.207 156 V CA -0.616 61.685 62.300 0.002 0.000 1.059 156 V CB 1.191 33.019 31.823 0.009 0.000 1.079 156 V HN 0.092 nan 8.190 nan 0.000 0.446 157 C N 0.302 119.689 119.300 0.144 0.000 2.425 157 C HA 0.277 4.738 4.460 0.003 0.000 0.277 157 C C 0.500 175.629 174.990 0.232 0.000 1.280 157 C CA 1.392 60.522 59.018 0.187 0.000 1.744 157 C CB -1.296 26.573 27.740 0.215 0.000 1.989 157 C HN 0.848 nan 8.230 nan 0.000 0.491 158 F N -1.552 118.412 119.950 0.024 0.000 2.654 158 F HA 0.539 5.067 4.527 0.003 0.000 0.314 158 F C 0.290 176.096 175.800 0.010 0.000 1.116 158 F CA 0.399 58.405 58.000 0.011 0.000 1.017 158 F CB 0.200 39.204 39.000 0.007 0.000 1.285 158 F HN 0.384 nan 8.300 nan 0.000 0.448 159 G N 3.304 111.483 108.800 -1.035 0.000 2.531 159 G HA2 -0.202 3.760 3.960 0.003 0.000 0.274 159 G HA3 -0.202 3.760 3.960 0.003 0.000 0.274 159 G C 0.238 174.935 174.900 -0.338 0.000 1.159 159 G CA 0.122 44.735 45.100 -0.812 0.000 0.969 159 G HN 1.365 nan 8.290 nan 0.000 0.554 160 S N 0.637 116.211 115.700 -0.210 0.000 2.900 160 S HA 0.436 4.907 4.470 0.003 0.000 0.253 160 S C 0.064 174.639 174.600 -0.041 0.000 1.029 160 S CA 0.536 58.664 58.200 -0.120 0.000 1.096 160 S CB 0.902 64.045 63.200 -0.095 0.000 1.067 160 S HN 0.655 nan 8.310 nan 0.000 0.610 161 E N 1.294 121.491 120.200 -0.004 0.000 2.272 161 E HA 0.461 4.812 4.350 0.003 0.000 0.269 161 E C -0.991 175.683 176.600 0.123 0.000 0.877 161 E CA -0.459 55.984 56.400 0.072 0.000 0.755 161 E CB 1.947 31.691 29.700 0.073 0.000 1.192 161 E HN -0.044 nan 8.360 nan 0.000 0.422 162 V N 2.538 122.562 119.914 0.183 0.000 2.843 162 V HA 0.483 4.605 4.120 0.003 0.000 0.305 162 V C 0.795 177.015 176.094 0.211 0.000 1.065 162 V CA 0.942 63.388 62.300 0.244 0.000 1.116 162 V CB 1.180 33.226 31.823 0.372 0.000 0.968 162 V HN 0.830 nan 8.190 nan 0.000 0.487 163 G N 1.943 110.873 108.800 0.217 0.000 2.731 163 G HA2 0.428 4.390 3.960 0.003 0.000 0.309 163 G HA3 0.428 4.390 3.960 0.003 0.000 0.309 163 G C -0.053 174.936 174.900 0.148 0.000 1.273 163 G CA -0.384 44.813 45.100 0.162 0.000 0.798 163 G HN 0.537 nan 8.290 nan 0.000 0.509 164 L N 0.812 122.095 121.223 0.101 0.000 1.990 164 L HA -0.027 4.314 4.340 0.003 0.000 0.213 164 L C 3.220 180.157 176.870 0.112 0.000 1.072 164 L CA 3.396 58.282 54.840 0.077 0.000 0.755 164 L CB -0.752 41.333 42.059 0.043 0.000 0.889 164 L HN 0.722 nan 8.230 nan 0.000 0.432 165 A N -0.984 121.918 122.820 0.138 0.000 1.948 165 A HA -0.263 4.058 4.320 0.003 0.000 0.220 165 A C 1.993 179.742 177.584 0.275 0.000 1.177 165 A CA 2.130 54.302 52.037 0.226 0.000 0.636 165 A CB -0.840 18.282 19.000 0.203 0.000 0.815 165 A HN 0.633 nan 8.150 nan 0.000 0.449 166 D N -0.285 120.264 120.400 0.248 0.000 2.123 166 D HA -0.081 4.561 4.640 0.003 0.000 0.200 166 D C 2.054 178.536 176.300 0.304 0.000 0.976 166 D CA 1.420 55.574 54.000 0.258 0.000 0.831 166 D CB -0.417 40.560 40.800 0.296 0.000 0.974 166 D HN 0.246 nan 8.370 nan 0.000 0.469 167 V N 1.181 121.251 119.914 0.259 0.000 2.380 167 V HA -0.264 3.858 4.120 0.003 0.000 0.251 167 V C 2.604 178.702 176.094 0.008 0.000 1.063 167 V CA 1.341 63.702 62.300 0.102 0.000 1.055 167 V CB -0.407 31.413 31.823 -0.005 0.000 0.657 167 V HN 0.309 nan 8.190 nan 0.000 0.455 168 C N -1.273 118.045 119.300 0.029 0.000 2.512 168 C HA 0.125 4.587 4.460 0.003 0.000 0.276 168 C C 2.480 177.421 174.990 -0.082 0.000 1.368 168 C CA 0.248 59.246 59.018 -0.033 0.000 1.755 168 C CB -0.458 27.292 27.740 0.017 0.000 2.008 168 C HN 0.605 nan 8.230 nan 0.000 0.511 169 L N 1.085 122.274 121.223 -0.057 0.000 2.005 169 L HA -0.011 4.330 4.340 0.003 0.000 0.207 169 L C 2.150 178.952 176.870 -0.113 0.000 1.072 169 L CA 2.005 56.734 54.840 -0.185 0.000 0.744 169 L CB -0.739 41.191 42.059 -0.214 0.000 0.895 169 L HN 0.139 nan 8.230 nan 0.000 0.433 170 I N 0.219 120.757 120.570 -0.053 0.000 2.118 170 I HA -0.218 3.954 4.170 0.003 0.000 0.241 170 I C -0.505 175.554 176.117 -0.096 0.000 1.070 170 I CA 2.021 63.296 61.300 -0.042 0.000 1.327 170 I CB -1.763 36.271 38.000 0.057 0.000 1.034 170 I HN 0.253 nan 8.210 nan 0.000 0.405 171 P HA -0.193 nan 4.420 nan 0.000 0.218 171 P C 1.636 178.934 177.300 -0.003 0.000 1.148 171 P CA 1.199 64.108 63.100 -0.319 0.000 0.822 171 P CB 0.037 31.428 31.700 -0.516 0.000 0.784 172 Q N -0.212 119.556 119.800 -0.054 0.000 2.083 172 Q HA -0.074 4.267 4.340 0.003 0.000 0.198 172 Q C 1.899 178.002 176.000 0.172 0.000 0.969 172 Q CA 1.350 57.147 55.803 -0.009 0.000 0.838 172 Q CB -1.236 27.420 28.738 -0.136 0.000 0.900 172 Q HN -0.020 nan 8.270 nan 0.000 0.436 173 V N 0.556 120.566 119.914 0.159 0.000 2.490 173 V HA -0.242 3.880 4.120 0.003 0.000 0.250 173 V C 1.924 178.008 176.094 -0.015 0.000 1.061 173 V CA 1.895 64.222 62.300 0.045 0.000 1.064 173 V CB -0.820 30.945 31.823 -0.096 0.000 0.670 173 V HN 0.484 nan 8.190 nan 0.000 0.461 174 Y N 1.888 122.211 120.300 0.037 0.000 2.145 174 Y HA -0.233 4.319 4.550 0.003 0.000 0.286 174 Y C 2.503 178.488 175.900 0.141 0.000 1.145 174 Y CA 2.035 60.213 58.100 0.131 0.000 1.148 174 Y CB -0.383 38.212 38.460 0.226 0.000 0.981 174 Y HN 0.263 nan 8.280 nan 0.000 0.507 175 N N 0.665 119.606 118.700 0.402 0.000 2.104 175 N HA -0.207 4.534 4.740 0.003 0.000 0.190 175 N C 1.999 177.721 175.510 0.353 0.000 1.024 175 N CA 1.514 54.822 53.050 0.431 0.000 0.853 175 N CB -0.832 37.959 38.487 0.506 0.000 1.008 175 N HN 0.562 nan 8.380 nan 0.000 0.424 176 A N 1.132 124.086 122.820 0.224 0.000 1.883 176 A HA -0.201 4.120 4.320 0.003 0.000 0.217 176 A C 1.865 179.532 177.584 0.139 0.000 1.186 176 A CA 1.488 53.647 52.037 0.203 0.000 0.624 176 A CB -0.753 18.390 19.000 0.239 0.000 0.822 176 A HN 0.355 nan 8.150 nan 0.000 0.444 177 H N -0.899 118.209 119.070 0.063 0.000 2.395 177 H HA -0.060 4.498 4.556 0.003 0.000 0.299 177 H C 2.148 177.324 175.328 -0.254 0.000 1.070 177 H CA 1.575 57.586 56.048 -0.062 0.000 1.356 177 H CB -0.369 29.326 29.762 -0.112 0.000 1.401 177 H HN 0.637 nan 8.280 nan 0.000 0.524 178 R N 0.312 120.647 120.500 -0.273 0.000 2.127 178 R HA -0.112 4.230 4.340 0.003 0.000 0.238 178 R C 0.573 176.352 176.300 -0.869 0.000 1.134 178 R CA 1.202 56.950 56.100 -0.587 0.000 0.975 178 R CB -0.154 29.762 30.300 -0.639 0.000 0.865 178 R HN 0.124 nan 8.270 nan 0.000 0.447 179 F N 0.183 119.930 119.950 -0.338 0.000 2.684 179 F HA 0.258 4.787 4.527 0.003 0.000 0.298 179 F C -0.404 175.422 175.800 0.042 0.000 1.120 179 F CA -0.378 57.467 58.000 -0.258 0.000 1.332 179 F CB 0.092 38.874 39.000 -0.364 0.000 0.986 179 F HN 0.136 nan 8.300 nan 0.000 0.524 180 H N -1.262 117.954 119.070 0.244 0.000 2.692 180 H HA -0.270 4.288 4.556 0.003 0.000 0.316 180 H C -0.251 175.241 175.328 0.273 0.000 1.176 180 H CA 0.281 56.468 56.048 0.231 0.000 1.142 180 H CB -1.865 28.014 29.762 0.195 0.000 1.475 180 H HN 0.376 nan 8.280 nan 0.000 0.423 181 F N 1.148 121.136 119.950 0.062 0.000 2.421 181 F HA 0.403 4.932 4.527 0.002 0.000 0.337 181 F C 0.531 176.363 175.800 0.053 0.000 1.105 181 F CA -1.006 56.898 58.000 -0.162 0.000 1.049 181 F CB 1.074 39.858 39.000 -0.358 0.000 1.139 181 F HN 0.190 nan 8.300 nan 0.000 0.479 185 S N -0.457 114.948 115.700 -0.490 0.000 2.650 185 S HA 0.211 4.683 4.470 0.003 0.000 0.219 185 S C -0.379 173.737 174.600 -0.807 0.000 0.960 185 S CA 0.432 58.206 58.200 -0.710 0.000 0.925 185 S CB -0.436 62.213 63.200 -0.917 0.000 0.775 185 S HN 0.450 nan 8.310 nan 0.000 0.525 186 Y N 0.165 120.453 120.300 -0.021 0.000 2.511 186 Y HA 0.404 4.955 4.550 0.002 0.000 0.356 186 Y C -2.251 173.631 175.900 -0.030 0.000 1.002 186 Y CA -2.548 55.534 58.100 -0.029 0.000 1.127 186 Y CB 0.383 38.775 38.460 -0.112 0.000 1.137 186 Y HN 0.089 nan 8.280 nan 0.000 0.652 187 P HA -0.194 nan 4.420 nan 0.000 0.214 187 P C 1.567 178.907 177.300 0.066 0.000 1.163 187 P CA 1.832 64.962 63.100 0.049 0.000 0.883 187 P CB 0.471 32.189 31.700 0.030 0.000 0.788 188 I N -1.668 118.955 120.570 0.088 0.000 2.286 188 I HA -0.203 3.968 4.170 0.003 0.000 0.248 188 I C 2.338 178.510 176.117 0.091 0.000 1.115 188 I CA 1.315 62.667 61.300 0.088 0.000 1.392 188 I CB -0.606 37.458 38.000 0.108 0.000 1.065 188 I HN -0.114 nan 8.210 nan 0.000 0.418 189 I N 1.005 121.634 120.570 0.099 0.000 2.202 189 I HA -0.281 3.891 4.170 0.003 0.000 0.242 189 I C 2.285 178.403 176.117 0.001 0.000 1.091 189 I CA 1.316 62.634 61.300 0.030 0.000 1.368 189 I CB -0.490 37.453 38.000 -0.096 0.000 1.058 189 I HN 0.275 nan 8.210 nan 0.000 0.410 190 N N 0.846 119.558 118.700 0.021 0.000 2.149 190 N HA -0.197 4.544 4.740 0.003 0.000 0.188 190 N C 1.683 177.218 175.510 0.041 0.000 1.019 190 N CA 1.371 54.440 53.050 0.031 0.000 0.857 190 N CB -0.298 38.217 38.487 0.047 0.000 0.997 190 N HN 0.491 nan 8.380 nan 0.000 0.426 191 E N 0.521 120.747 120.200 0.043 0.000 2.047 191 E HA -0.073 4.279 4.350 0.003 0.000 0.191 191 E C 2.075 178.714 176.600 0.063 0.000 0.987 191 E CA 0.661 57.090 56.400 0.049 0.000 0.799 191 E CB -0.123 29.599 29.700 0.036 0.000 0.752 191 E HN 0.334 nan 8.360 nan 0.000 0.449 192 I N 1.667 122.269 120.570 0.052 0.000 2.179 192 I HA -0.290 3.882 4.170 0.003 0.000 0.242 192 I C 2.433 178.566 176.117 0.026 0.000 1.088 192 I CA 1.222 62.556 61.300 0.057 0.000 1.357 192 I CB -0.321 37.715 38.000 0.060 0.000 1.051 192 I HN 0.104 nan 8.210 nan 0.000 0.409 193 N N 0.917 119.617 118.700 0.000 0.000 2.104 193 N HA -0.286 4.455 4.740 0.003 0.000 0.190 193 N C 1.824 177.331 175.510 -0.006 0.000 1.024 193 N CA 1.832 54.869 53.050 -0.022 0.000 0.853 193 N CB -0.096 38.397 38.487 0.009 0.000 1.008 193 N HN 0.371 nan 8.380 nan 0.000 0.424 194 E N -1.343 118.879 120.200 0.036 0.000 2.051 194 E HA -0.264 4.088 4.350 0.003 0.000 0.192 194 E C 1.896 178.513 176.600 0.029 0.000 0.991 194 E CA 1.067 57.492 56.400 0.043 0.000 0.799 194 E CB -0.375 29.360 29.700 0.058 0.000 0.748 194 E HN 0.585 nan 8.360 nan 0.000 0.449 195 Y N 0.743 121.009 120.300 -0.057 0.000 2.128 195 Y HA -0.283 4.268 4.550 0.003 0.000 0.284 195 Y C 2.318 178.140 175.900 -0.131 0.000 1.154 195 Y CA 1.868 59.927 58.100 -0.069 0.000 1.149 195 Y CB -0.612 37.812 38.460 -0.059 0.000 0.976 195 Y HN 0.186 nan 8.280 nan 0.000 0.505 196 C N 0.449 119.596 119.300 -0.255 0.000 2.411 196 C HA -0.164 4.298 4.460 0.003 0.000 0.279 196 C C 2.722 177.398 174.990 -0.523 0.000 1.288 196 C CA 1.132 59.739 59.018 -0.685 0.000 1.764 196 C CB -1.534 25.532 27.740 -1.124 0.000 1.974 196 C HN 0.607 nan 8.230 nan 0.000 0.498 197 L N 0.845 121.929 121.223 -0.232 0.000 2.478 197 L HA -0.051 4.291 4.340 0.003 0.000 0.223 197 L C 2.580 179.461 176.870 0.019 0.000 1.140 197 L CA 1.537 56.376 54.840 -0.002 0.000 0.842 197 L CB -0.581 41.523 42.059 0.076 0.000 0.953 197 L HN 0.521 nan 8.230 nan 0.000 0.452 198 T N -2.578 111.894 114.554 -0.136 0.000 3.148 198 T HA 0.114 4.466 4.350 0.003 0.000 0.253 198 T C 0.649 175.258 174.700 -0.152 0.000 1.134 198 T CA 0.003 62.017 62.100 -0.144 0.000 1.051 198 T CB -0.244 68.507 68.868 -0.194 0.000 0.959 198 T HN 0.061 nan 8.240 nan 0.000 0.525 199 L N 1.577 122.729 121.223 -0.119 0.000 2.289 199 L HA 0.373 4.714 4.340 0.003 0.000 0.285 199 L C -1.563 175.397 176.870 0.149 0.000 1.049 199 L CA -2.647 52.191 54.840 -0.003 0.000 0.804 199 L CB 1.849 43.937 42.059 0.048 0.000 1.195 199 L HN -0.117 nan 8.230 nan 0.000 0.428 200 P HA -0.170 nan 4.420 nan 0.000 0.216 200 P C 1.330 178.733 177.300 0.172 0.000 1.150 200 P CA 1.184 64.358 63.100 0.123 0.000 0.837 200 P CB 0.288 32.025 31.700 0.061 0.000 0.786 201 A N -1.279 121.634 122.820 0.156 0.000 1.883 201 A HA -0.204 4.117 4.320 0.003 0.000 0.217 201 A C 1.989 179.614 177.584 0.068 0.000 1.186 201 A CA 1.629 53.717 52.037 0.085 0.000 0.624 201 A CB -1.752 17.264 19.000 0.027 0.000 0.822 201 A HN 0.087 nan 8.150 nan 0.000 0.444 202 F N -1.329 118.688 119.950 0.111 0.000 2.098 202 F HA -0.081 4.447 4.527 0.003 0.000 0.294 202 F C 2.479 178.386 175.800 0.179 0.000 1.107 202 F CA 1.602 59.690 58.000 0.147 0.000 1.234 202 F CB -0.662 38.402 39.000 0.106 0.000 1.002 202 F HN 0.400 nan 8.300 nan 0.000 0.472 203 H N 0.411 119.643 119.070 0.271 0.000 2.352 203 H HA -0.160 4.398 4.556 0.003 0.000 0.299 203 H C 1.044 176.430 175.328 0.097 0.000 1.097 203 H CA 1.943 58.088 56.048 0.161 0.000 1.311 203 H CB -0.214 29.608 29.762 0.100 0.000 1.377 203 H HN 0.171 nan 8.280 nan 0.000 0.504 204 D N -0.143 120.372 120.400 0.193 0.000 2.363 204 D HA 0.032 4.674 4.640 0.003 0.000 0.220 204 D C 1.648 177.956 176.300 0.013 0.000 0.994 204 D CA 0.731 54.791 54.000 0.100 0.000 0.890 204 D CB 0.053 40.919 40.800 0.110 0.000 0.906 204 D HN 0.447 nan 8.370 nan 0.000 0.530 205 A N 0.235 123.066 122.820 0.019 0.000 2.220 205 A HA 0.470 4.792 4.320 0.003 0.000 0.211 205 A C 1.314 178.681 177.584 -0.363 0.000 1.176 205 A CA 0.153 52.172 52.037 -0.029 0.000 0.834 205 A CB 0.078 19.162 19.000 0.139 0.000 0.868 205 A HN 0.153 nan 8.150 nan 0.000 0.488 206 A N 0.791 123.380 122.820 -0.386 0.000 2.507 206 A HA 0.430 4.751 4.320 0.003 0.000 0.235 206 A C -0.990 176.232 177.584 -0.603 0.000 1.070 206 A CA -0.606 51.008 52.037 -0.705 0.000 0.768 206 A CB -0.083 18.727 19.000 -0.316 0.000 1.011 206 A HN 0.172 nan 8.150 nan 0.000 0.502 207 P HA -0.178 nan 4.420 nan 0.000 0.215 207 P C 0.945 178.214 177.300 -0.052 0.000 1.157 207 P CA 1.764 64.670 63.100 -0.323 0.000 0.874 207 P CB 0.147 31.635 31.700 -0.352 0.000 0.790 208 E N -0.670 119.500 120.200 -0.049 0.000 2.110 208 E HA -0.120 4.231 4.350 0.003 0.000 0.193 208 E C 2.118 178.676 176.600 -0.070 0.000 0.988 208 E CA 1.449 57.840 56.400 -0.015 0.000 0.804 208 E CB -0.984 28.723 29.700 0.011 0.000 0.745 208 E HN 0.153 nan 8.360 nan 0.000 0.458 209 A N 0.751 123.495 122.820 -0.126 0.000 1.930 209 A HA -0.132 4.190 4.320 0.003 0.000 0.217 209 A C 1.925 179.456 177.584 -0.089 0.000 1.175 209 A CA 0.943 52.916 52.037 -0.107 0.000 0.627 209 A CB -0.343 18.573 19.000 -0.140 0.000 0.815 209 A HN 0.144 nan 8.150 nan 0.000 0.443 210 I N 0.209 120.716 120.570 -0.105 0.000 2.756 210 I HA -0.098 4.074 4.170 0.003 0.000 0.262 210 I C 2.274 178.333 176.117 -0.097 0.000 1.225 210 I CA 1.183 62.436 61.300 -0.079 0.000 1.472 210 I CB -1.389 36.573 38.000 -0.064 0.000 1.094 210 I HN 0.197 nan 8.210 nan 0.000 0.454 211 S N 0.214 115.844 115.700 -0.116 0.000 2.388 211 S HA 0.010 4.482 4.470 0.003 0.000 0.223 211 S C 1.280 175.786 174.600 -0.157 0.000 1.034 211 S CA 0.117 58.191 58.200 -0.210 0.000 0.963 211 S CB 0.103 63.169 63.200 -0.222 0.000 0.827 211 S HN 0.438 nan 8.310 nan 0.000 0.481 212 S N 0.000 115.640 115.700 -0.100 0.000 2.498 212 S HA 0.000 4.472 4.470 0.003 0.000 0.327 212 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 212 S CB 0.000 63.172 63.200 -0.048 0.000 0.593 212 S HN 0.000 nan 8.310 nan 0.000 0.517