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 1n9p_1_A DATA FIRST_RESID 43 DATA SEQUENCE RQRFVDKNGR CNVQHXXXXX EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXRAE DATA SEQUENCE TLXFSEHAVI SXRDGKLTLX FRVGNLRNSH XVSAQIRCKL LKSRQTPEGE DATA SEQUENCE FLPLDQLELD VGFSTGADQL FLVSPLTICH VIDAKSPFYD LSQRSXQTEQ DATA SEQUENCE FEVVVILEGI VETTGXTCQA RTSYTEDEVL WGHRFFPVIS LEEGFFKVDY DATA SEQUENCE SQFHATFEVP TPPYSVKEQE EXLLXSSP 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.299 176.300 -0.002 0.000 0.893 43 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 43 R CB 0.000 30.319 30.300 0.031 0.000 0.687 44 Q N 1.899 121.667 119.800 -0.052 0.000 2.337 44 Q HA 0.160 4.500 4.340 -0.000 0.000 0.270 44 Q C -0.287 175.830 176.000 0.194 0.000 1.002 44 Q CA 0.357 56.108 55.803 -0.087 0.000 0.888 44 Q CB 0.880 29.341 28.738 -0.461 0.000 1.222 44 Q HN 0.587 nan 8.270 nan 0.000 0.400 45 R N 0.609 121.256 120.500 0.245 0.000 2.711 45 R HA 0.413 4.753 4.340 -0.000 0.000 0.284 45 R C 0.038 176.555 176.300 0.362 0.000 0.968 45 R CA -0.698 55.598 56.100 0.326 0.000 0.924 45 R CB 0.510 30.919 30.300 0.181 0.000 1.162 45 R HN 0.348 nan 8.270 nan 0.000 0.465 46 F N 0.751 120.779 119.950 0.130 0.000 2.259 46 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 46 F C 0.581 176.453 175.800 0.120 0.000 1.088 46 F CA 0.801 58.801 58.000 -0.001 0.000 1.358 46 F CB 0.744 39.611 39.000 -0.221 0.000 1.040 46 F HN 0.146 nan 8.300 nan 0.000 0.505 47 V N 0.214 120.305 119.914 0.295 0.000 2.577 47 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 47 V C -0.683 175.499 176.094 0.147 0.000 1.042 47 V CA -1.315 61.121 62.300 0.227 0.000 0.872 47 V CB 1.568 33.523 31.823 0.220 0.000 0.998 47 V HN -0.176 nan 8.190 nan 0.000 0.423 48 D N 3.059 123.530 120.400 0.120 0.000 2.371 48 D HA 0.205 4.845 4.640 -0.000 0.000 0.242 48 D C 1.163 177.500 176.300 0.062 0.000 1.218 48 D CA -0.381 53.667 54.000 0.081 0.000 0.945 48 D CB 0.918 41.759 40.800 0.068 0.000 1.137 48 D HN 0.307 nan 8.370 nan 0.000 0.464 49 K N 0.907 121.334 120.400 0.044 0.000 2.152 49 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 49 K C 1.158 177.774 176.600 0.026 0.000 1.048 49 K CA 0.859 57.164 56.287 0.030 0.000 0.933 49 K CB -0.341 32.172 32.500 0.023 0.000 0.721 49 K HN 0.447 nan 8.250 nan 0.000 0.447 50 N N -0.238 118.481 118.700 0.032 0.000 2.398 50 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 50 N C 1.018 176.551 175.510 0.038 0.000 1.122 50 N CA 1.052 54.120 53.050 0.030 0.000 0.866 50 N CB 0.326 38.831 38.487 0.030 0.000 0.970 50 N HN 0.249 nan 8.380 nan 0.000 0.462 51 G N -0.286 108.543 108.800 0.048 0.000 2.176 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 51 G C -0.135 174.829 174.900 0.106 0.000 0.986 51 G CA -0.336 44.801 45.100 0.062 0.000 0.643 51 G HN 0.342 nan 8.290 nan 0.000 0.522 52 R N 0.485 121.044 120.500 0.099 0.000 2.401 52 R HA 0.374 4.714 4.340 -0.000 0.000 0.299 52 R C 0.494 176.885 176.300 0.151 0.000 1.064 52 R CA 0.031 56.199 56.100 0.113 0.000 1.000 52 R CB -0.025 30.325 30.300 0.085 0.000 0.973 52 R HN 0.344 nan 8.270 nan 0.000 0.438 53 C N 3.346 122.755 119.300 0.181 0.000 2.514 53 C HA 0.219 4.679 4.460 -0.000 0.000 0.392 53 C C 0.894 175.983 174.990 0.164 0.000 1.294 53 C CA -0.881 58.267 59.018 0.217 0.000 1.957 53 C CB -0.010 27.876 27.740 0.243 0.000 2.541 53 C HN 0.588 nan 8.230 nan 0.000 0.569 54 N N 2.104 120.904 118.700 0.167 0.000 3.131 54 N HA 0.231 4.971 4.740 -0.000 0.000 0.312 54 N C -0.714 174.861 175.510 0.109 0.000 1.433 54 N CA 0.081 53.210 53.050 0.131 0.000 1.141 54 N CB 0.597 39.159 38.487 0.125 0.000 1.431 54 N HN 0.434 nan 8.380 nan 0.000 0.523 55 V N 0.895 120.848 119.914 0.065 0.000 2.495 55 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 55 V C 0.000 175.986 176.094 -0.180 0.000 1.031 55 V CA -0.820 61.459 62.300 -0.034 0.000 0.871 55 V CB 2.452 34.238 31.823 -0.062 0.000 0.988 55 V HN 0.144 nan 8.190 nan 0.000 0.432 56 Q N 4.105 123.819 119.800 -0.143 0.000 2.398 56 Q HA 0.407 4.747 4.340 -0.000 0.000 0.251 56 Q C -0.212 175.705 176.000 -0.138 0.000 0.999 56 Q CA -0.333 55.370 55.803 -0.165 0.000 0.874 56 Q CB 1.040 29.655 28.738 -0.206 0.000 1.215 56 Q HN 0.721 nan 8.270 nan 0.000 0.470 191 A N 3.214 126.008 122.820 -0.044 0.000 2.526 191 A HA 0.029 4.349 4.320 -0.000 0.000 0.267 191 A C 0.280 177.837 177.584 -0.045 0.000 1.095 191 A CA 0.482 52.498 52.037 -0.035 0.000 0.775 191 A CB 0.025 19.011 19.000 -0.024 0.000 1.036 191 A HN 0.060 nan 8.150 nan 0.000 0.510 192 E N 3.138 123.314 120.200 -0.040 0.000 1.800 192 E HA 0.034 4.384 4.350 -0.000 0.000 0.262 192 E C 0.950 177.541 176.600 -0.016 0.000 1.219 192 E CA 0.880 57.251 56.400 -0.048 0.000 1.051 192 E CB -0.418 29.260 29.700 -0.035 0.000 1.074 192 E HN 0.764 nan 8.360 nan 0.000 0.433 193 T N -1.079 113.459 114.554 -0.025 0.000 3.058 193 T HA 0.296 4.646 4.350 -0.000 0.000 0.278 193 T C 0.728 175.480 174.700 0.087 0.000 0.974 193 T CA -0.227 61.908 62.100 0.059 0.000 0.893 193 T CB 0.214 69.121 68.868 0.066 0.000 1.138 193 T HN 0.101 nan 8.240 nan 0.000 0.529 197 S N 0.453 116.585 115.700 0.720 0.000 2.579 197 S HA 0.104 4.574 4.470 -0.000 0.000 0.275 197 S C 0.895 175.947 174.600 0.754 0.000 1.345 197 S CA -0.128 58.454 58.200 0.637 0.000 1.031 197 S CB 1.555 64.969 63.200 0.357 0.000 0.892 197 S HN 0.910 nan 8.310 nan 0.000 0.529 198 E N 1.187 121.785 120.200 0.662 0.000 2.110 198 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 198 E C -0.072 176.591 176.600 0.105 0.000 0.988 198 E CA 1.031 57.498 56.400 0.112 0.000 0.804 198 E CB 0.067 29.554 29.700 -0.356 0.000 0.745 198 E HN 0.869 nan 8.360 nan 0.000 0.458 199 H N -1.723 117.639 119.070 0.488 0.000 2.834 199 H HA 0.644 5.200 4.556 0.000 0.000 0.369 199 H C -0.902 174.492 175.328 0.111 0.000 1.174 199 H CA -0.687 55.543 56.048 0.304 0.000 1.165 199 H CB 1.959 31.766 29.762 0.076 0.000 1.820 199 H HN 0.107 nan 8.280 nan 0.000 0.558 200 A N 0.915 123.696 122.820 -0.064 0.000 2.322 200 A HA 0.760 5.080 4.320 -0.000 0.000 0.327 200 A C -0.661 176.885 177.584 -0.065 0.000 1.134 200 A CA -0.523 51.415 52.037 -0.165 0.000 0.831 200 A CB 0.991 19.710 19.000 -0.469 0.000 1.288 200 A HN 0.595 nan 8.150 nan 0.000 0.472 201 V N -1.765 118.124 119.914 -0.042 0.000 3.078 201 V HA 0.822 4.942 4.120 -0.000 0.000 0.311 201 V C -0.936 175.071 176.094 -0.146 0.000 1.138 201 V CA -0.739 61.474 62.300 -0.146 0.000 1.007 201 V CB 1.735 33.391 31.823 -0.277 0.000 1.045 201 V HN 0.720 nan 8.190 nan 0.000 0.432 202 I N 3.333 123.731 120.570 -0.286 0.000 2.476 202 I HA 0.728 4.898 4.170 -0.000 0.000 0.281 202 I C -0.109 175.625 176.117 -0.638 0.000 1.040 202 I CA 0.048 61.060 61.300 -0.481 0.000 1.094 202 I CB 1.699 39.255 38.000 -0.741 0.000 1.219 202 I HN 1.090 nan 8.210 nan 0.000 0.450 206 D N 3.303 123.681 120.400 -0.037 0.000 2.723 206 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 206 D C 0.713 176.997 176.300 -0.027 0.000 1.138 206 D CA 2.168 56.150 54.000 -0.030 0.000 0.676 206 D CB -0.962 39.818 40.800 -0.034 0.000 1.069 206 D HN 1.128 nan 8.370 nan 0.000 0.430 207 G N -0.900 107.886 108.800 -0.024 0.000 2.162 207 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 207 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 207 G C 0.170 175.060 174.900 -0.016 0.000 0.976 207 G CA 0.790 45.880 45.100 -0.016 0.000 0.655 207 G HN 0.356 nan 8.290 nan 0.000 0.533 208 K N -0.386 119.997 120.400 -0.029 0.000 2.378 208 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 208 K C -0.438 176.132 176.600 -0.051 0.000 0.931 208 K CA -1.252 55.017 56.287 -0.031 0.000 0.794 208 K CB 2.337 34.813 32.500 -0.040 0.000 1.181 208 K HN 0.180 nan 8.250 nan 0.000 0.425 209 L N 2.101 123.298 121.223 -0.044 0.000 2.418 209 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 209 L C -0.590 176.219 176.870 -0.101 0.000 1.135 209 L CA 1.030 55.814 54.840 -0.093 0.000 0.870 209 L CB 0.224 42.244 42.059 -0.065 0.000 1.154 209 L HN 0.562 nan 8.230 nan 0.000 0.462 210 T N 5.775 120.250 114.554 -0.131 0.000 2.886 210 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 210 T C -0.543 174.115 174.700 -0.069 0.000 1.012 210 T CA -0.518 61.528 62.100 -0.090 0.000 0.982 210 T CB 1.646 70.465 68.868 -0.082 0.000 1.018 210 T HN 0.545 nan 8.240 nan 0.000 0.451 214 R N 2.005 122.317 120.500 -0.314 0.000 2.407 214 R HA 0.854 5.194 4.340 -0.000 0.000 0.303 214 R C -1.494 174.830 176.300 0.039 0.000 0.981 214 R CA -0.745 55.054 56.100 -0.501 0.000 0.905 214 R CB 1.894 31.495 30.300 -1.164 0.000 1.099 214 R HN 1.078 nan 8.270 nan 0.000 0.459 215 V N 1.829 121.784 119.914 0.068 0.000 2.555 215 V HA 0.857 4.977 4.120 -0.000 0.000 0.302 215 V C -0.032 176.196 176.094 0.224 0.000 1.038 215 V CA -0.033 62.390 62.300 0.206 0.000 0.887 215 V CB 1.461 33.379 31.823 0.159 0.000 0.991 215 V HN 0.902 nan 8.190 nan 0.000 0.434 216 G N 2.787 111.735 108.800 0.248 0.000 2.474 216 G HA2 0.446 4.406 3.960 -0.000 0.000 0.205 216 G HA3 0.446 4.406 3.960 -0.000 0.000 0.205 216 G C -0.132 174.728 174.900 -0.067 0.000 1.934 216 G CA 0.091 45.313 45.100 0.203 0.000 0.713 216 G HN 0.836 nan 8.290 nan 0.000 0.773 217 N N -1.560 117.014 118.700 -0.210 0.000 3.348 217 N HA 0.227 4.967 4.740 -0.000 0.000 0.233 217 N C -1.826 173.503 175.510 -0.301 0.000 1.440 217 N CA -0.519 52.349 53.050 -0.303 0.000 0.887 217 N CB 1.024 39.267 38.487 -0.407 0.000 1.410 217 N HN 0.083 nan 8.380 nan 0.000 0.502 218 L N 2.608 123.671 121.223 -0.266 0.000 2.265 218 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 218 L C 1.769 178.547 176.870 -0.153 0.000 1.058 218 L CA -0.351 54.376 54.840 -0.188 0.000 0.809 218 L CB 1.150 43.128 42.059 -0.135 0.000 1.179 218 L HN 0.493 nan 8.230 nan 0.000 0.429 219 R N 1.325 121.734 120.500 -0.151 0.000 2.115 219 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 219 R C 1.072 177.327 176.300 -0.076 0.000 1.111 219 R CA 1.063 57.085 56.100 -0.130 0.000 0.976 219 R CB -0.043 30.166 30.300 -0.152 0.000 0.870 219 R HN 0.632 nan 8.270 nan 0.000 0.445 220 N N 0.049 118.712 118.700 -0.063 0.000 2.299 220 N HA -0.007 4.733 4.740 -0.000 0.000 0.187 220 N C -0.222 175.275 175.510 -0.023 0.000 1.099 220 N CA 0.545 53.572 53.050 -0.039 0.000 0.867 220 N CB 1.047 39.513 38.487 -0.036 0.000 0.974 220 N HN 0.103 nan 8.380 nan 0.000 0.477 221 S N -0.817 114.868 115.700 -0.024 0.000 2.488 221 S HA 0.161 4.631 4.470 -0.000 0.000 0.151 221 S C -0.642 173.952 174.600 -0.009 0.000 1.401 221 S CA -0.825 57.370 58.200 -0.007 0.000 1.221 221 S CB 0.305 63.495 63.200 -0.017 0.000 1.407 221 S HN 0.224 nan 8.310 nan 0.000 0.406 225 S N 0.013 115.778 115.700 0.107 0.000 2.578 225 S HA 0.910 5.380 4.470 -0.000 0.000 0.301 225 S C -0.530 174.107 174.600 0.061 0.000 1.091 225 S CA 0.518 58.784 58.200 0.111 0.000 1.032 225 S CB 1.819 65.080 63.200 0.101 0.000 1.064 225 S HN 1.524 nan 8.310 nan 0.000 0.508 226 A N 2.524 125.383 122.820 0.066 0.000 2.583 226 A HA 0.588 4.908 4.320 -0.000 0.000 0.292 226 A C -1.545 176.081 177.584 0.069 0.000 1.045 226 A CA -0.657 51.413 52.037 0.055 0.000 0.672 226 A CB 1.174 20.196 19.000 0.036 0.000 1.283 226 A HN 0.747 nan 8.150 nan 0.000 0.419 227 Q N 0.688 120.532 119.800 0.073 0.000 2.337 227 Q HA 0.774 5.114 4.340 -0.000 0.000 0.266 227 Q C -1.662 174.401 176.000 0.105 0.000 1.023 227 Q CA -0.596 55.257 55.803 0.083 0.000 0.829 227 Q CB 1.764 30.545 28.738 0.071 0.000 1.306 227 Q HN 0.825 nan 8.270 nan 0.000 0.449 228 I N 3.488 124.133 120.570 0.125 0.000 2.569 228 I HA 0.577 4.747 4.170 -0.000 0.000 0.296 228 I C -1.264 174.941 176.117 0.146 0.000 1.028 228 I CA -0.721 60.679 61.300 0.166 0.000 1.082 228 I CB 1.348 39.486 38.000 0.230 0.000 1.264 228 I HN 0.777 nan 8.210 nan 0.000 0.429 229 R N 5.667 126.245 120.500 0.129 0.000 2.808 229 R HA 0.796 5.136 4.340 -0.000 0.000 0.272 229 R C -2.024 174.313 176.300 0.062 0.000 0.995 229 R CA -0.696 55.453 56.100 0.081 0.000 0.917 229 R CB 1.689 32.005 30.300 0.027 0.000 1.217 229 R HN 0.555 nan 8.270 nan 0.000 0.471 230 C N 1.413 120.725 119.300 0.020 0.000 2.609 230 C HA 0.627 5.087 4.460 -0.000 0.000 0.313 230 C C -1.123 173.809 174.990 -0.096 0.000 1.175 230 C CA -0.793 58.210 59.018 -0.026 0.000 1.434 230 C CB 1.952 29.712 27.740 0.033 0.000 2.005 230 C HN 0.702 nan 8.230 nan 0.000 0.471 231 K N 2.227 122.560 120.400 -0.112 0.000 2.316 231 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 231 K C -1.217 175.299 176.600 -0.140 0.000 0.934 231 K CA -0.677 55.532 56.287 -0.129 0.000 0.802 231 K CB 2.461 34.902 32.500 -0.099 0.000 1.171 231 K HN 0.546 nan 8.250 nan 0.000 0.426 232 L N 3.449 124.564 121.223 -0.181 0.000 2.265 232 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 232 L C -1.332 175.493 176.870 -0.075 0.000 1.033 232 L CA -0.585 54.149 54.840 -0.177 0.000 0.814 232 L CB 0.513 42.355 42.059 -0.361 0.000 1.203 232 L HN 0.402 nan 8.230 nan 0.000 0.423 233 L N 6.570 127.797 121.223 0.007 0.000 2.282 233 L HA 0.678 5.018 4.340 -0.000 0.000 0.288 233 L C -0.315 176.604 176.870 0.082 0.000 1.033 233 L CA 0.075 54.927 54.840 0.020 0.000 0.807 233 L CB 1.238 43.305 42.059 0.013 0.000 1.209 233 L HN 0.750 nan 8.230 nan 0.000 0.423 234 K N 0.641 121.069 120.400 0.047 0.000 2.642 234 K HA 0.634 4.954 4.320 -0.000 0.000 0.290 234 K C -1.344 175.259 176.600 0.004 0.000 1.006 234 K CA -0.794 55.541 56.287 0.080 0.000 0.869 234 K CB 1.067 33.656 32.500 0.150 0.000 1.499 234 K HN 0.233 nan 8.250 nan 0.000 0.403 235 S N 0.563 116.275 115.700 0.020 0.000 2.585 235 S HA 0.604 5.074 4.470 -0.000 0.000 0.277 235 S C -0.709 173.880 174.600 -0.019 0.000 1.241 235 S CA -0.852 57.294 58.200 -0.089 0.000 1.041 235 S CB 0.610 63.863 63.200 0.089 0.000 0.987 235 S HN 0.693 nan 8.310 nan 0.000 0.512 236 R N 1.147 121.556 120.500 -0.152 0.000 2.690 236 R HA 0.408 4.748 4.340 -0.000 0.000 0.269 236 R C -1.926 174.398 176.300 0.040 0.000 1.037 236 R CA -0.957 55.157 56.100 0.024 0.000 0.877 236 R CB 1.099 31.412 30.300 0.021 0.000 1.255 236 R HN 0.557 nan 8.270 nan 0.000 0.467 237 Q N 2.082 121.977 119.800 0.158 0.000 2.325 237 Q HA 0.265 4.605 4.340 -0.000 0.000 0.262 237 Q C -0.573 175.480 176.000 0.087 0.000 0.968 237 Q CA -0.631 55.275 55.803 0.171 0.000 0.877 237 Q CB 1.798 30.659 28.738 0.205 0.000 1.253 237 Q HN 0.757 nan 8.270 nan 0.000 0.448 238 T N 0.989 115.578 114.554 0.059 0.000 2.802 238 T HA 0.211 4.561 4.350 -0.000 0.000 0.305 238 T C -1.840 172.887 174.700 0.045 0.000 1.053 238 T CA -1.236 60.888 62.100 0.039 0.000 1.058 238 T CB 0.528 69.410 68.868 0.023 0.000 0.988 238 T HN 0.458 nan 8.240 nan 0.000 0.539 239 P HA -0.002 nan 4.420 nan 0.000 0.223 239 P C 0.853 178.173 177.300 0.032 0.000 1.144 239 P CA 0.764 63.885 63.100 0.035 0.000 0.783 239 P CB 0.006 31.724 31.700 0.030 0.000 0.771 240 E N -1.650 118.568 120.200 0.031 0.000 2.502 240 E HA 0.186 4.536 4.350 -0.000 0.000 0.194 240 E C 1.528 178.150 176.600 0.036 0.000 1.062 240 E CA 0.724 57.141 56.400 0.029 0.000 0.867 240 E CB -0.714 29.000 29.700 0.024 0.000 0.888 240 E HN 0.155 nan 8.360 nan 0.000 0.510 241 G N 0.991 109.819 108.800 0.047 0.000 2.175 241 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 241 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 241 G C 0.085 175.033 174.900 0.080 0.000 0.982 241 G CA 0.162 45.297 45.100 0.057 0.000 0.641 241 G HN 0.343 nan 8.290 nan 0.000 0.527 242 E N 0.047 120.292 120.200 0.075 0.000 2.289 242 E HA 0.489 4.839 4.350 -0.000 0.000 0.278 242 E C -0.641 176.042 176.600 0.138 0.000 1.032 242 E CA -0.958 55.496 56.400 0.089 0.000 0.854 242 E CB 0.243 29.971 29.700 0.047 0.000 1.046 242 E HN 0.171 nan 8.360 nan 0.000 0.409 243 F N 5.947 125.903 119.950 0.010 0.000 2.411 243 F HA 0.294 4.821 4.527 -0.000 0.000 0.355 243 F C -0.999 174.808 175.800 0.011 0.000 1.117 243 F CA -0.759 57.248 58.000 0.012 0.000 1.139 243 F CB 0.452 39.459 39.000 0.012 0.000 1.120 243 F HN 0.366 nan 8.300 nan 0.000 0.493 244 L N 9.683 130.520 121.223 -0.643 0.000 2.264 244 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 244 L C -1.776 174.550 176.870 -0.908 0.000 1.039 244 L CA -1.699 52.819 54.840 -0.536 0.000 0.829 244 L CB 1.166 43.057 42.059 -0.281 0.000 1.211 244 L HN 0.496 nan 8.230 nan 0.000 0.427 245 P HA -0.162 nan 4.420 nan 0.000 0.215 245 P C -0.098 177.048 177.300 -0.258 0.000 1.157 245 P CA 1.139 63.963 63.100 -0.460 0.000 0.874 245 P CB 0.284 31.918 31.700 -0.111 0.000 0.790 246 L N -1.062 120.046 121.223 -0.193 0.000 2.568 246 L HA 0.447 4.787 4.340 -0.000 0.000 0.262 246 L C -1.458 175.347 176.870 -0.107 0.000 0.980 246 L CA -0.687 54.086 54.840 -0.111 0.000 0.882 246 L CB 1.402 43.425 42.059 -0.061 0.000 1.198 246 L HN -0.323 nan 8.230 nan 0.000 0.425 247 D N 2.387 122.724 120.400 -0.104 0.000 2.198 247 D HA 0.437 5.077 4.640 -0.000 0.000 0.247 247 D C -1.010 175.250 176.300 -0.067 0.000 1.010 247 D CA 0.010 53.957 54.000 -0.088 0.000 0.880 247 D CB 1.543 42.287 40.800 -0.094 0.000 1.209 247 D HN 0.542 nan 8.370 nan 0.000 0.451 248 Q N 1.903 121.662 119.800 -0.070 0.000 2.322 248 Q HA 0.523 4.863 4.340 -0.000 0.000 0.265 248 Q C -0.839 175.107 176.000 -0.090 0.000 0.985 248 Q CA -0.735 55.022 55.803 -0.076 0.000 0.849 248 Q CB 2.106 30.800 28.738 -0.073 0.000 1.274 248 Q HN 0.405 nan 8.270 nan 0.000 0.449 249 L N 1.924 123.079 121.223 -0.112 0.000 2.341 249 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 249 L C -0.184 176.584 176.870 -0.169 0.000 1.005 249 L CA -0.895 53.866 54.840 -0.132 0.000 0.818 249 L CB 1.816 43.790 42.059 -0.142 0.000 1.259 249 L HN 0.509 nan 8.230 nan 0.000 0.418 250 E N 2.949 123.055 120.200 -0.157 0.000 2.344 250 E HA 0.271 4.621 4.350 -0.000 0.000 0.270 250 E C -1.216 175.265 176.600 -0.198 0.000 1.021 250 E CA 0.313 56.608 56.400 -0.175 0.000 0.887 250 E CB 0.592 30.181 29.700 -0.185 0.000 0.997 250 E HN 0.350 nan 8.360 nan 0.000 0.429 251 L N 4.463 125.550 121.223 -0.226 0.000 2.324 251 L HA 0.247 4.587 4.340 -0.000 0.000 0.274 251 L C -0.297 176.511 176.870 -0.103 0.000 1.012 251 L CA -0.953 53.676 54.840 -0.352 0.000 0.859 251 L CB 1.286 43.022 42.059 -0.537 0.000 1.224 251 L HN 0.510 nan 8.230 nan 0.000 0.429 252 D N 3.044 123.527 120.400 0.139 0.000 2.426 252 D HA 0.028 4.668 4.640 -0.000 0.000 0.261 252 D C 0.565 177.083 176.300 0.363 0.000 1.245 252 D CA 0.219 54.417 54.000 0.330 0.000 0.917 252 D CB 1.173 42.214 40.800 0.402 0.000 1.123 252 D HN 0.293 nan 8.370 nan 0.000 0.508 253 V N 1.573 121.644 119.914 0.263 0.000 2.988 253 V HA 0.628 4.748 4.120 -0.000 0.000 0.356 253 V C 1.062 177.249 176.094 0.156 0.000 1.380 253 V CA 0.155 62.578 62.300 0.205 0.000 1.184 253 V CB 0.260 32.203 31.823 0.200 0.000 1.204 253 V HN 0.664 nan 8.190 nan 0.000 0.530 254 G N 1.249 110.153 108.800 0.173 0.000 2.273 254 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.162 254 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.162 254 G C 0.402 175.367 174.900 0.108 0.000 1.006 254 G CA 0.167 45.327 45.100 0.101 0.000 0.704 254 G HN 0.905 nan 8.290 nan 0.000 0.487 255 F N 2.703 122.671 119.950 0.028 0.000 2.333 255 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 255 F C 2.018 177.825 175.800 0.011 0.000 1.083 255 F CA 1.673 59.685 58.000 0.020 0.000 1.395 255 F CB -0.112 38.899 39.000 0.019 0.000 1.056 255 F HN 0.323 nan 8.300 nan 0.000 0.529 256 S N -1.024 114.210 115.700 -0.778 0.000 2.634 256 S HA 0.153 4.623 4.470 -0.000 0.000 0.221 256 S C 1.034 175.449 174.600 -0.309 0.000 0.952 256 S CA 0.287 58.052 58.200 -0.726 0.000 0.930 256 S CB -0.730 62.040 63.200 -0.717 0.000 0.780 256 S HN 0.634 nan 8.310 nan 0.000 0.498 257 T N -4.793 109.649 114.554 -0.187 0.000 3.100 257 T HA 0.517 4.867 4.350 -0.000 0.000 0.255 257 T C 1.454 176.118 174.700 -0.059 0.000 0.893 257 T CA 0.558 62.595 62.100 -0.104 0.000 0.882 257 T CB 0.001 68.823 68.868 -0.076 0.000 1.266 257 T HN 1.179 nan 8.240 nan 0.000 0.528 258 G N 1.217 109.996 108.800 -0.035 0.000 2.176 258 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.232 258 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.232 258 G C 1.097 176.007 174.900 0.017 0.000 0.986 258 G CA 0.337 45.438 45.100 0.002 0.000 0.643 258 G HN 1.249 nan 8.290 nan 0.000 0.522 259 A N 1.020 123.846 122.820 0.010 0.000 2.172 259 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 259 A C 1.987 179.596 177.584 0.042 0.000 1.154 259 A CA 2.082 54.128 52.037 0.016 0.000 0.701 259 A CB -0.323 18.677 19.000 0.000 0.000 0.789 259 A HN 0.792 nan 8.150 nan 0.000 0.465 260 D N -0.612 119.828 120.400 0.068 0.000 2.363 260 D HA -0.065 4.575 4.640 -0.000 0.000 0.220 260 D C 0.106 176.457 176.300 0.085 0.000 0.994 260 D CA 0.315 54.371 54.000 0.093 0.000 0.890 260 D CB -0.250 40.628 40.800 0.130 0.000 0.906 260 D HN 0.292 nan 8.370 nan 0.000 0.530 261 Q N 1.132 120.974 119.800 0.069 0.000 2.456 261 Q HA 0.326 4.666 4.340 -0.000 0.000 0.234 261 Q C 0.074 176.119 176.000 0.076 0.000 1.061 261 Q CA -0.196 55.647 55.803 0.068 0.000 0.896 261 Q CB 1.479 30.249 28.738 0.053 0.000 1.233 261 Q HN 0.356 nan 8.270 nan 0.000 0.506 262 L N 1.874 123.148 121.223 0.085 0.000 2.418 262 L HA 0.384 4.724 4.340 -0.000 0.000 0.265 262 L C 0.086 177.056 176.870 0.166 0.000 1.143 262 L CA -0.597 54.302 54.840 0.097 0.000 0.809 262 L CB 0.243 42.339 42.059 0.063 0.000 1.124 262 L HN 0.344 nan 8.230 nan 0.000 0.456 263 F N 3.543 123.488 119.950 -0.008 0.000 2.359 263 F HA 0.389 4.916 4.527 -0.000 0.000 0.369 263 F C -0.307 175.491 175.800 -0.004 0.000 1.084 263 F CA -1.106 56.891 58.000 -0.004 0.000 1.096 263 F CB 0.462 39.453 39.000 -0.015 0.000 1.335 263 F HN 0.224 nan 8.300 nan 0.000 0.457 264 L N 7.185 128.269 121.223 -0.231 0.000 2.533 264 L HA 0.111 4.451 4.340 -0.000 0.000 0.239 264 L C 1.383 178.023 176.870 -0.383 0.000 1.376 264 L CA -0.123 54.551 54.840 -0.276 0.000 1.240 264 L CB 0.129 42.094 42.059 -0.156 0.000 1.487 264 L HN 0.597 nan 8.230 nan 0.000 0.419 265 V N -0.193 119.275 119.914 -0.743 0.000 2.871 265 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 265 V C 1.019 177.068 176.094 -0.075 0.000 1.082 265 V CA 1.404 63.400 62.300 -0.508 0.000 1.105 265 V CB 0.203 31.576 31.823 -0.751 0.000 0.713 265 V HN 0.832 nan 8.190 nan 0.000 0.473 266 S N -2.300 113.351 115.700 -0.081 0.000 2.656 266 S HA 0.479 4.949 4.470 -0.000 0.000 0.265 266 S C -3.248 171.355 174.600 0.005 0.000 1.132 266 S CA -1.110 57.129 58.200 0.065 0.000 0.819 266 S CB 0.992 64.211 63.200 0.031 0.000 1.119 266 S HN 0.002 nan 8.310 nan 0.000 0.476 267 P HA 0.407 nan 4.420 nan 0.000 0.266 267 P C -1.126 176.128 177.300 -0.075 0.000 1.193 267 P CA -0.033 63.093 63.100 0.044 0.000 0.770 267 P CB 0.212 31.955 31.700 0.071 0.000 0.836 268 L N 1.527 122.691 121.223 -0.099 0.000 2.408 268 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 268 L C -0.083 176.644 176.870 -0.238 0.000 0.986 268 L CA -0.527 54.221 54.840 -0.154 0.000 0.820 268 L CB 2.269 44.257 42.059 -0.118 0.000 1.303 268 L HN 0.196 nan 8.230 nan 0.000 0.411 269 T N 4.060 118.453 114.554 -0.269 0.000 2.747 269 T HA 0.393 4.743 4.350 -0.000 0.000 0.301 269 T C 0.230 174.727 174.700 -0.337 0.000 0.952 269 T CA -0.401 61.482 62.100 -0.361 0.000 0.983 269 T CB 0.069 68.768 68.868 -0.282 0.000 0.930 269 T HN 0.141 nan 8.240 nan 0.000 0.494 270 I N 3.061 123.320 120.570 -0.518 0.000 2.556 270 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 270 I C 0.499 176.344 176.117 -0.454 0.000 1.114 270 I CA -0.452 60.517 61.300 -0.551 0.000 1.418 270 I CB 0.081 37.496 38.000 -0.975 0.000 1.394 270 I HN 0.633 nan 8.210 nan 0.000 0.552 271 C N 5.927 125.096 119.300 -0.217 0.000 2.379 271 C HA 0.383 4.843 4.460 -0.000 0.000 0.323 271 C C 0.236 175.238 174.990 0.020 0.000 1.262 271 C CA -0.548 58.410 59.018 -0.100 0.000 1.581 271 C CB 0.693 28.382 27.740 -0.085 0.000 2.221 271 C HN 0.777 nan 8.230 nan 0.000 0.497 272 H N 1.494 120.557 119.070 -0.012 0.000 2.718 272 H HA 0.542 5.098 4.556 0.000 0.000 0.295 272 H C -0.822 174.528 175.328 0.036 0.000 1.051 272 H CA -0.295 55.778 56.048 0.041 0.000 1.260 272 H CB 0.576 30.395 29.762 0.096 0.000 1.403 272 H HN 0.448 nan 8.280 nan 0.000 0.488 273 V N 7.692 127.389 119.914 -0.361 0.000 2.415 273 V HA 0.058 4.178 4.120 -0.000 0.000 0.267 273 V C 0.733 176.554 176.094 -0.456 0.000 1.042 273 V CA -0.187 61.935 62.300 -0.297 0.000 1.000 273 V CB -0.188 31.539 31.823 -0.161 0.000 1.015 273 V HN 0.730 nan 8.190 nan 0.000 0.478 274 I N 6.734 127.140 120.570 -0.273 0.000 2.517 274 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 274 I C 0.220 176.351 176.117 0.024 0.000 1.106 274 I CA 0.257 61.504 61.300 -0.089 0.000 1.402 274 I CB 0.374 38.439 38.000 0.109 0.000 1.399 274 I HN 0.794 nan 8.210 nan 0.000 0.535 275 D N 4.925 125.354 120.400 0.048 0.000 2.812 275 D HA 0.355 4.995 4.640 -0.000 0.000 0.318 275 D C 0.486 176.676 176.300 -0.182 0.000 1.234 275 D CA -0.591 53.424 54.000 0.025 0.000 0.989 275 D CB 0.912 41.681 40.800 -0.053 0.000 1.442 275 D HN 0.312 nan 8.370 nan 0.000 0.537 276 A N -0.547 121.926 122.820 -0.578 0.000 2.076 276 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 276 A C 1.625 178.891 177.584 -0.530 0.000 1.160 276 A CA 1.152 52.467 52.037 -1.205 0.000 0.653 276 A CB -0.569 17.940 19.000 -0.818 0.000 0.801 276 A HN 0.358 nan 8.150 nan 0.000 0.455 277 K N 0.134 120.393 120.400 -0.235 0.000 2.400 277 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 277 K C 0.773 177.373 176.600 -0.001 0.000 1.033 277 K CA 0.340 56.576 56.287 -0.084 0.000 1.021 277 K CB -0.113 32.375 32.500 -0.019 0.000 0.808 277 K HN 0.390 nan 8.250 nan 0.000 0.505 278 S N 1.443 117.169 115.700 0.043 0.000 2.562 278 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 278 S C -1.981 172.705 174.600 0.143 0.000 1.281 278 S CA -1.470 56.830 58.200 0.167 0.000 1.045 278 S CB 1.291 64.695 63.200 0.339 0.000 0.962 278 S HN -0.145 nan 8.310 nan 0.000 0.503 279 P HA 0.022 nan 4.420 nan 0.000 0.222 279 P C 0.328 177.724 177.300 0.160 0.000 1.147 279 P CA 0.788 63.878 63.100 -0.017 0.000 0.790 279 P CB 0.058 31.612 31.700 -0.243 0.000 0.780 280 F N -2.938 117.079 119.950 0.111 0.000 2.732 280 F HA 0.130 4.657 4.527 -0.000 0.000 0.303 280 F C 1.821 177.739 175.800 0.196 0.000 1.110 280 F CA -1.145 56.920 58.000 0.108 0.000 1.355 280 F CB -1.327 37.730 39.000 0.095 0.000 1.081 280 F HN -0.070 nan 8.300 nan 0.000 0.565 281 Y N 1.409 121.857 120.300 0.247 0.000 2.139 281 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 281 Y C 1.498 177.488 175.900 0.150 0.000 1.179 281 Y CA 2.070 60.268 58.100 0.163 0.000 1.161 281 Y CB -0.325 38.203 38.460 0.114 0.000 0.970 281 Y HN 0.011 nan 8.280 nan 0.000 0.511 282 D N -0.133 120.318 120.400 0.085 0.000 2.615 282 D HA 0.117 4.757 4.640 -0.000 0.000 0.236 282 D C -1.162 175.165 176.300 0.045 0.000 1.233 282 D CA -0.147 53.828 54.000 -0.043 0.000 0.829 282 D CB -0.594 40.174 40.800 -0.054 0.000 1.024 282 D HN 0.167 nan 8.370 nan 0.000 0.490 283 L N 1.552 122.839 121.223 0.107 0.000 2.260 283 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 283 L C -0.008 176.929 176.870 0.112 0.000 1.057 283 L CA -0.128 54.752 54.840 0.067 0.000 0.811 283 L CB 0.804 42.817 42.059 -0.077 0.000 1.184 283 L HN 0.049 nan 8.230 nan 0.000 0.429 284 S N 2.556 118.203 115.700 -0.087 0.000 2.704 284 S HA 0.344 4.814 4.470 -0.000 0.000 0.305 284 S C 0.691 174.754 174.600 -0.894 0.000 1.107 284 S CA -0.386 57.575 58.200 -0.398 0.000 0.993 284 S CB 1.323 64.373 63.200 -0.250 0.000 1.110 284 S HN 0.744 nan 8.310 nan 0.000 0.534 285 Q N 0.823 119.656 119.800 -1.611 0.000 2.096 285 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 285 Q C 2.287 177.916 176.000 -0.618 0.000 0.982 285 Q CA 2.020 56.950 55.803 -1.456 0.000 0.850 285 Q CB -0.213 27.594 28.738 -1.552 0.000 0.901 285 Q HN 0.833 nan 8.270 nan 0.000 0.422 286 R N 0.190 120.413 120.500 -0.461 0.000 2.073 286 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 286 R C 1.545 177.739 176.300 -0.176 0.000 1.120 286 R CA 0.924 56.868 56.100 -0.260 0.000 0.967 286 R CB -0.705 29.473 30.300 -0.203 0.000 0.862 286 R HN 0.149 nan 8.270 nan 0.000 0.436 290 T N -1.549 112.994 114.554 -0.017 0.000 3.037 290 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 290 T C 0.689 175.403 174.700 0.023 0.000 1.073 290 T CA 0.235 62.334 62.100 -0.001 0.000 1.091 290 T CB 0.352 69.221 68.868 0.003 0.000 0.935 290 T HN -0.001 nan 8.240 nan 0.000 0.488 291 E N 1.751 121.983 120.200 0.053 0.000 2.418 291 E HA 0.222 4.572 4.350 -0.000 0.000 0.261 291 E C -0.386 176.247 176.600 0.056 0.000 1.070 291 E CA 0.239 56.716 56.400 0.129 0.000 0.931 291 E CB 0.468 30.324 29.700 0.261 0.000 0.954 291 E HN 0.507 nan 8.360 nan 0.000 0.439 292 Q N 2.944 122.813 119.800 0.115 0.000 2.269 292 Q HA 0.485 4.825 4.340 -0.000 0.000 0.263 292 Q C -1.719 174.360 176.000 0.132 0.000 0.983 292 Q CA -0.664 55.135 55.803 -0.007 0.000 0.777 292 Q CB 0.572 29.328 28.738 0.029 0.000 1.273 292 Q HN 0.496 nan 8.270 nan 0.000 0.440 293 F N -0.139 119.870 119.950 0.098 0.000 2.877 293 F HA 0.670 5.197 4.527 -0.000 0.000 0.319 293 F C -1.693 174.167 175.800 0.100 0.000 1.174 293 F CA -1.057 57.010 58.000 0.112 0.000 0.903 293 F CB 1.478 40.593 39.000 0.192 0.000 1.357 293 F HN 0.361 nan 8.300 nan 0.000 0.472 294 E N 1.129 121.603 120.200 0.456 0.000 2.317 294 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 294 E C -2.075 174.691 176.600 0.277 0.000 0.899 294 E CA -0.730 55.841 56.400 0.285 0.000 0.814 294 E CB 2.325 32.084 29.700 0.099 0.000 1.296 294 E HN 0.652 nan 8.360 nan 0.000 0.404 295 V N 4.922 125.038 119.914 0.336 0.000 2.372 295 V HA 0.182 4.302 4.120 -0.000 0.000 0.261 295 V C 0.041 176.153 176.094 0.030 0.000 1.055 295 V CA -0.444 61.966 62.300 0.183 0.000 0.930 295 V CB 0.944 32.948 31.823 0.301 0.000 1.031 295 V HN 0.434 nan 8.190 nan 0.000 0.479 296 V N 6.338 126.213 119.914 -0.065 0.000 2.439 296 V HA 0.412 4.532 4.120 -0.000 0.000 0.282 296 V C 0.085 176.055 176.094 -0.207 0.000 1.039 296 V CA -0.443 61.761 62.300 -0.160 0.000 0.913 296 V CB 1.780 33.530 31.823 -0.121 0.000 0.983 296 V HN 0.580 nan 8.190 nan 0.000 0.460 297 V N 6.436 126.140 119.914 -0.350 0.000 2.459 297 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 297 V C -0.366 175.578 176.094 -0.249 0.000 1.029 297 V CA -0.452 61.636 62.300 -0.352 0.000 0.874 297 V CB 1.715 33.123 31.823 -0.692 0.000 0.985 297 V HN 0.695 nan 8.190 nan 0.000 0.438 298 I N 5.519 126.060 120.570 -0.048 0.000 2.447 298 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 298 I C -0.669 175.538 176.117 0.151 0.000 1.023 298 I CA -0.195 61.128 61.300 0.038 0.000 1.083 298 I CB 1.824 39.830 38.000 0.010 0.000 1.245 298 I HN 0.470 nan 8.210 nan 0.000 0.434 299 L N 6.625 127.991 121.223 0.239 0.000 2.349 299 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 299 L C -0.873 176.075 176.870 0.131 0.000 0.996 299 L CA -0.169 54.804 54.840 0.221 0.000 0.825 299 L CB 1.206 43.443 42.059 0.297 0.000 1.243 299 L HN 0.585 nan 8.230 nan 0.000 0.412 300 E N 4.460 124.714 120.200 0.090 0.000 2.102 300 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 300 E C -0.339 176.289 176.600 0.046 0.000 0.894 300 E CA -0.517 55.919 56.400 0.059 0.000 0.746 300 E CB 1.762 31.491 29.700 0.049 0.000 1.129 300 E HN 0.757 nan 8.360 nan 0.000 0.416 301 G N 2.465 111.282 108.800 0.029 0.000 2.568 301 G HA2 0.578 4.538 3.960 -0.000 0.000 0.313 301 G HA3 0.578 4.538 3.960 -0.000 0.000 0.313 301 G C -0.431 174.477 174.900 0.014 0.000 1.227 301 G CA -0.779 44.331 45.100 0.016 0.000 0.979 301 G HN 0.427 nan 8.290 nan 0.000 0.486 302 I N 1.423 122.004 120.570 0.019 0.000 2.297 302 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 302 I C 0.059 176.190 176.117 0.023 0.000 1.033 302 I CA -0.565 60.751 61.300 0.026 0.000 1.253 302 I CB 1.515 39.539 38.000 0.040 0.000 1.396 302 I HN -0.046 nan 8.210 nan 0.000 0.476 303 V N 7.486 127.412 119.914 0.020 0.000 2.485 303 V HA -0.065 4.055 4.120 -0.000 0.000 0.287 303 V C 1.522 177.645 176.094 0.048 0.000 1.022 303 V CA 0.079 62.394 62.300 0.026 0.000 1.067 303 V CB 0.441 32.276 31.823 0.019 0.000 0.967 303 V HN 0.893 nan 8.190 nan 0.000 0.479 304 E N 3.691 123.938 120.200 0.078 0.000 2.085 304 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 304 E C 1.819 178.457 176.600 0.062 0.000 0.994 304 E CA 1.790 58.245 56.400 0.090 0.000 0.801 304 E CB -0.442 29.344 29.700 0.143 0.000 0.743 304 E HN 0.832 nan 8.360 nan 0.000 0.453 305 T N -0.823 113.762 114.554 0.052 0.000 2.746 305 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 305 T C 2.274 176.990 174.700 0.026 0.000 1.039 305 T CA 2.037 64.157 62.100 0.033 0.000 1.142 305 T CB -0.819 68.063 68.868 0.024 0.000 0.866 305 T HN 0.457 nan 8.240 nan 0.000 0.444 306 T N -1.719 112.850 114.554 0.025 0.000 3.033 306 T HA 0.525 4.875 4.350 -0.000 0.000 0.248 306 T C 1.326 176.039 174.700 0.022 0.000 1.040 306 T CA 0.613 62.724 62.100 0.020 0.000 1.133 306 T CB -0.376 68.501 68.868 0.015 0.000 0.895 306 T HN 1.277 nan 8.240 nan 0.000 0.465 310 C N 2.497 121.806 119.300 0.014 0.000 3.335 310 C HA 1.006 5.466 4.460 -0.000 0.000 0.356 310 C C -1.653 173.350 174.990 0.022 0.000 1.570 310 C CA -0.712 58.313 59.018 0.013 0.000 1.271 310 C CB 1.239 28.982 27.740 0.005 0.000 1.873 310 C HN 1.155 nan 8.230 nan 0.000 0.439 311 Q N 1.322 121.138 119.800 0.027 0.000 2.340 311 Q HA 0.766 5.106 4.340 -0.000 0.000 0.276 311 Q C -1.297 174.742 176.000 0.065 0.000 1.048 311 Q CA -0.529 55.303 55.803 0.047 0.000 0.832 311 Q CB 2.080 30.843 28.738 0.042 0.000 1.373 311 Q HN 1.619 nan 8.270 nan 0.000 0.409 312 A N 2.219 125.111 122.820 0.119 0.000 2.414 312 A HA 0.890 5.210 4.320 -0.000 0.000 0.306 312 A C -1.089 176.675 177.584 0.300 0.000 1.054 312 A CA -0.781 51.375 52.037 0.197 0.000 0.724 312 A CB 1.728 20.831 19.000 0.171 0.000 1.267 312 A HN 0.751 nan 8.150 nan 0.000 0.418 313 R N -0.188 120.442 120.500 0.217 0.000 2.836 313 R HA 0.864 5.204 4.340 -0.000 0.000 0.269 313 R C -0.874 175.290 176.300 -0.227 0.000 1.010 313 R CA -0.592 55.488 56.100 -0.033 0.000 0.930 313 R CB 2.500 32.759 30.300 -0.068 0.000 1.218 313 R HN 0.761 nan 8.270 nan 0.000 0.473 314 T N -0.791 113.409 114.554 -0.589 0.000 2.711 314 T HA 0.490 4.840 4.350 -0.000 0.000 0.302 314 T C -1.754 172.576 174.700 -0.618 0.000 1.373 314 T CA -0.480 61.239 62.100 -0.636 0.000 1.000 314 T CB 1.729 70.029 68.868 -0.946 0.000 1.483 314 T HN 0.528 nan 8.240 nan 0.000 0.499 315 S N 0.441 115.756 115.700 -0.640 0.000 2.556 315 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 315 S C -2.280 171.930 174.600 -0.650 0.000 1.135 315 S CA -0.526 57.369 58.200 -0.508 0.000 0.858 315 S CB 1.230 64.279 63.200 -0.250 0.000 1.114 315 S HN 0.631 nan 8.310 nan 0.000 0.468 316 Y N 2.288 122.564 120.300 -0.042 0.000 2.349 316 Y HA 0.369 4.919 4.550 0.000 0.000 0.324 316 Y C 0.996 176.947 175.900 0.084 0.000 1.005 316 Y CA -0.770 57.356 58.100 0.044 0.000 1.240 316 Y CB 1.818 40.335 38.460 0.095 0.000 1.117 316 Y HN 0.828 nan 8.280 nan 0.000 0.463 317 T N -2.151 112.472 114.554 0.115 0.000 2.788 317 T HA 0.037 4.387 4.350 -0.000 0.000 0.280 317 T C 1.339 175.930 174.700 -0.181 0.000 0.984 317 T CA -0.493 61.580 62.100 -0.045 0.000 0.972 317 T CB 1.012 69.834 68.868 -0.076 0.000 1.039 317 T HN 0.710 nan 8.240 nan 0.000 0.530 318 E N 1.438 121.259 120.200 -0.632 0.000 2.130 318 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 318 E C 1.270 177.737 176.600 -0.221 0.000 0.998 318 E CA 2.007 57.946 56.400 -0.768 0.000 0.806 318 E CB -0.744 28.429 29.700 -0.878 0.000 0.738 318 E HN 0.924 nan 8.360 nan 0.000 0.459 319 D N 0.649 120.967 120.400 -0.138 0.000 2.363 319 D HA -0.095 4.545 4.640 -0.000 0.000 0.220 319 D C 0.676 176.982 176.300 0.011 0.000 0.994 319 D CA 0.414 54.382 54.000 -0.054 0.000 0.890 319 D CB -0.120 40.654 40.800 -0.044 0.000 0.906 319 D HN 0.393 nan 8.370 nan 0.000 0.530 320 E N 0.267 120.519 120.200 0.087 0.000 2.501 320 E HA 0.158 4.508 4.350 -0.000 0.000 0.201 320 E C -0.413 176.319 176.600 0.219 0.000 1.016 320 E CA -0.160 56.391 56.400 0.251 0.000 0.920 320 E CB 1.575 31.494 29.700 0.364 0.000 1.023 320 E HN 0.042 nan 8.360 nan 0.000 0.474 321 V N 2.613 122.601 119.914 0.123 0.000 2.347 321 V HA 0.241 4.361 4.120 -0.000 0.000 0.280 321 V C -0.298 175.806 176.094 0.018 0.000 1.021 321 V CA -0.511 61.853 62.300 0.105 0.000 0.847 321 V CB 1.093 33.065 31.823 0.249 0.000 0.990 321 V HN 0.199 nan 8.190 nan 0.000 0.444 322 L N 4.945 126.116 121.223 -0.086 0.000 2.259 322 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 322 L C -0.005 176.856 176.870 -0.015 0.000 1.051 322 L CA -0.205 54.544 54.840 -0.152 0.000 0.824 322 L CB 0.621 42.377 42.059 -0.504 0.000 1.206 322 L HN 0.639 nan 8.230 nan 0.000 0.429 323 W N 4.529 125.794 121.300 -0.059 0.000 2.210 323 W HA 0.207 4.867 4.660 -0.000 0.000 0.330 323 W C 1.023 177.548 176.519 0.009 0.000 1.334 323 W CA 1.187 58.511 57.345 -0.036 0.000 1.227 323 W CB 1.238 30.668 29.460 -0.051 0.000 1.178 323 W HN 0.795 nan 8.180 nan 0.000 0.560 324 G N 2.907 111.602 108.800 -0.174 0.000 2.148 324 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 324 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 324 G C 0.160 174.956 174.900 -0.174 0.000 0.981 324 G CA 0.133 45.191 45.100 -0.071 0.000 0.670 324 G HN 0.762 nan 8.290 nan 0.000 0.528 325 H N -0.514 118.383 119.070 -0.288 0.000 2.525 325 H HA 0.665 5.221 4.556 0.000 0.000 0.340 325 H C 0.294 175.308 175.328 -0.523 0.000 1.168 325 H CA -0.402 55.414 56.048 -0.387 0.000 1.247 325 H CB 1.677 31.235 29.762 -0.341 0.000 1.568 325 H HN 0.319 nan 8.280 nan 0.000 0.536 326 R N 1.861 121.955 120.500 -0.677 0.000 2.673 326 R HA 0.237 4.577 4.340 -0.000 0.000 0.281 326 R C -1.367 174.539 176.300 -0.658 0.000 0.991 326 R CA -0.634 55.028 56.100 -0.730 0.000 0.896 326 R CB 1.321 31.014 30.300 -1.012 0.000 1.201 326 R HN 0.321 nan 8.270 nan 0.000 0.457 327 F N 3.033 122.842 119.950 -0.235 0.000 2.471 327 F HA 0.247 4.774 4.527 -0.000 0.000 0.353 327 F C 0.320 176.162 175.800 0.071 0.000 1.113 327 F CA 0.262 58.241 58.000 -0.036 0.000 1.262 327 F CB 0.545 39.525 39.000 -0.034 0.000 1.146 327 F HN 0.368 nan 8.300 nan 0.000 0.578 328 F N 4.228 124.423 119.950 0.408 0.000 2.418 328 F HA 0.233 4.761 4.527 0.000 0.000 0.341 328 F C -1.542 174.388 175.800 0.217 0.000 1.120 328 F CA -1.647 56.562 58.000 0.348 0.000 1.232 328 F CB 0.191 39.345 39.000 0.256 0.000 1.175 328 F HN 0.246 nan 8.300 nan 0.000 0.569 329 P HA 0.075 nan 4.420 nan 0.000 0.275 329 P C 0.086 177.484 177.300 0.164 0.000 1.228 329 P CA -0.110 63.106 63.100 0.193 0.000 0.786 329 P CB 1.665 33.458 31.700 0.155 0.000 0.927 330 V N -0.446 119.516 119.914 0.080 0.000 3.556 330 V HA 0.336 4.456 4.120 -0.000 0.000 0.287 330 V C 0.739 176.847 176.094 0.023 0.000 1.422 330 V CA 0.108 62.427 62.300 0.032 0.000 1.038 330 V CB -0.474 31.322 31.823 -0.045 0.000 0.850 330 V HN 0.231 nan 8.190 nan 0.000 0.437 331 I N 2.557 123.164 120.570 0.061 0.000 2.392 331 I HA 0.716 4.886 4.170 -0.000 0.000 0.295 331 I C 0.205 176.417 176.117 0.158 0.000 0.985 331 I CA 0.045 61.416 61.300 0.119 0.000 1.221 331 I CB 1.898 39.984 38.000 0.143 0.000 1.366 331 I HN 0.447 nan 8.210 nan 0.000 0.467 332 S N 5.628 121.445 115.700 0.195 0.000 2.656 332 S HA 0.712 5.182 4.470 -0.000 0.000 0.273 332 S C -1.398 173.327 174.600 0.209 0.000 1.168 332 S CA -0.869 57.441 58.200 0.183 0.000 0.817 332 S CB 1.956 65.224 63.200 0.113 0.000 1.146 332 S HN 0.457 nan 8.310 nan 0.000 0.475 333 L N 0.958 122.259 121.223 0.130 0.000 2.377 333 L HA 0.723 5.063 4.340 -0.000 0.000 0.270 333 L C -1.330 175.531 176.870 -0.016 0.000 0.991 333 L CA -0.064 54.778 54.840 0.003 0.000 0.851 333 L CB 1.120 43.134 42.059 -0.076 0.000 1.218 333 L HN 0.821 nan 8.230 nan 0.000 0.420 334 E N 3.620 123.823 120.200 0.004 0.000 2.346 334 E HA 0.455 4.805 4.350 -0.000 0.000 0.239 334 E C -0.848 175.776 176.600 0.040 0.000 0.943 334 E CA -0.094 56.320 56.400 0.023 0.000 0.751 334 E CB 0.758 30.486 29.700 0.046 0.000 1.241 334 E HN 0.451 nan 8.360 nan 0.000 0.423 335 E N 2.274 122.453 120.200 -0.036 0.000 2.276 335 E HA -0.166 4.184 4.350 -0.000 0.000 0.222 335 E C 0.617 177.071 176.600 -0.242 0.000 1.229 335 E CA 1.043 57.397 56.400 -0.076 0.000 0.684 335 E CB -1.618 28.090 29.700 0.014 0.000 1.198 335 E HN 0.761 nan 8.360 nan 0.000 0.400 336 G N 0.104 108.705 108.800 -0.332 0.000 2.196 336 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.268 336 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.268 336 G C 0.212 174.711 174.900 -0.669 0.000 0.975 336 G CA 0.431 45.218 45.100 -0.523 0.000 0.648 336 G HN 0.481 nan 8.290 nan 0.000 0.538 337 F N -0.129 119.625 119.950 -0.327 0.000 2.426 337 F HA 0.593 5.120 4.527 -0.000 0.000 0.348 337 F C 0.425 176.036 175.800 -0.314 0.000 1.124 337 F CA -1.194 56.636 58.000 -0.282 0.000 1.008 337 F CB 1.089 40.003 39.000 -0.143 0.000 1.139 337 F HN -0.030 nan 8.300 nan 0.000 0.452 338 F N 4.027 123.943 119.950 -0.057 0.000 2.439 338 F HA 0.247 4.774 4.527 -0.000 0.000 0.356 338 F C 0.351 176.113 175.800 -0.064 0.000 1.161 338 F CA -0.442 57.440 58.000 -0.197 0.000 1.151 338 F CB 0.309 38.862 39.000 -0.745 0.000 1.222 338 F HN 0.282 nan 8.300 nan 0.000 0.558 339 K N 2.424 122.921 120.400 0.163 0.000 2.110 339 K HA 0.613 4.933 4.320 -0.000 0.000 0.263 339 K C -0.895 175.752 176.600 0.078 0.000 0.975 339 K CA -0.817 55.520 56.287 0.084 0.000 0.895 339 K CB 2.115 34.650 32.500 0.058 0.000 1.060 339 K HN 0.229 nan 8.250 nan 0.000 0.448 340 V N 2.223 122.154 119.914 0.028 0.000 2.357 340 V HA 0.092 4.212 4.120 -0.000 0.000 0.284 340 V C -0.759 175.296 176.094 -0.064 0.000 1.018 340 V CA -0.738 61.526 62.300 -0.060 0.000 0.841 340 V CB 1.389 33.133 31.823 -0.132 0.000 0.991 340 V HN 0.706 nan 8.190 nan 0.000 0.437 341 D N 3.382 123.739 120.400 -0.072 0.000 2.456 341 D HA 0.227 4.867 4.640 -0.000 0.000 0.219 341 D C 0.443 176.739 176.300 -0.007 0.000 1.126 341 D CA -0.226 53.779 54.000 0.009 0.000 0.890 341 D CB 0.626 41.445 40.800 0.032 0.000 1.025 341 D HN 0.509 nan 8.370 nan 0.000 0.511 342 Y N 1.283 121.650 120.300 0.111 0.000 2.616 342 Y HA -0.122 4.428 4.550 0.000 0.000 0.296 342 Y C 2.552 178.539 175.900 0.144 0.000 1.154 342 Y CA 0.835 59.010 58.100 0.125 0.000 1.325 342 Y CB 0.051 38.518 38.460 0.012 0.000 1.007 342 Y HN 0.416 nan 8.280 nan 0.000 0.542 343 S N -0.883 114.950 115.700 0.221 0.000 2.515 343 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 343 S C 1.388 176.080 174.600 0.154 0.000 0.987 343 S CA 0.751 59.052 58.200 0.170 0.000 0.936 343 S CB -0.003 63.257 63.200 0.100 0.000 0.766 343 S HN 0.328 nan 8.310 nan 0.000 0.528 344 Q N -0.454 119.433 119.800 0.147 0.000 2.194 344 Q HA 0.371 4.711 4.340 -0.000 0.000 0.214 344 Q C 0.861 176.994 176.000 0.222 0.000 0.838 344 Q CA -0.220 55.657 55.803 0.123 0.000 0.972 344 Q CB -0.467 28.299 28.738 0.045 0.000 1.131 344 Q HN 0.633 nan 8.270 nan 0.000 0.498 345 F N 1.462 121.455 119.950 0.070 0.000 2.095 345 F HA -0.228 4.299 4.527 0.000 0.000 0.298 345 F C 1.760 177.589 175.800 0.048 0.000 1.104 345 F CA 1.834 59.824 58.000 -0.016 0.000 1.232 345 F CB 0.295 39.246 39.000 -0.081 0.000 0.987 345 F HN 0.235 nan 8.300 nan 0.000 0.475 346 H N -0.424 118.889 119.070 0.405 0.000 2.553 346 H HA 0.391 4.947 4.556 -0.000 0.000 0.265 346 H C 0.790 176.338 175.328 0.367 0.000 0.964 346 H CA 0.488 56.756 56.048 0.367 0.000 1.156 346 H CB -0.604 29.364 29.762 0.343 0.000 1.411 346 H HN 0.186 nan 8.280 nan 0.000 0.558 347 A N 2.009 125.101 122.820 0.453 0.000 2.450 347 A HA 0.377 4.697 4.320 -0.000 0.000 0.255 347 A C 0.773 178.741 177.584 0.640 0.000 1.096 347 A CA 0.130 52.449 52.037 0.471 0.000 0.778 347 A CB 0.035 19.180 19.000 0.243 0.000 1.031 347 A HN 0.350 nan 8.150 nan 0.000 0.494 348 T N -0.451 114.420 114.554 0.529 0.000 2.896 348 T HA 0.791 5.141 4.350 -0.000 0.000 0.297 348 T C -0.611 174.336 174.700 0.412 0.000 1.108 348 T CA -0.587 61.665 62.100 0.253 0.000 1.004 348 T CB 1.323 70.135 68.868 -0.093 0.000 1.159 348 T HN 1.323 nan 8.240 nan 0.000 0.499 349 F N -1.178 118.703 119.950 -0.115 0.000 2.588 349 F HA 0.766 5.293 4.527 -0.000 0.000 0.310 349 F C -0.405 175.093 175.800 -0.503 0.000 1.082 349 F CA -1.270 56.593 58.000 -0.228 0.000 0.929 349 F CB 1.515 40.275 39.000 -0.400 0.000 1.254 349 F HN 0.790 nan 8.300 nan 0.000 0.455 350 E N 2.100 121.987 120.200 -0.522 0.000 2.338 350 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 350 E C -1.104 175.327 176.600 -0.282 0.000 1.029 350 E CA -0.636 55.368 56.400 -0.660 0.000 0.872 350 E CB 1.475 30.902 29.700 -0.454 0.000 1.015 350 E HN 0.714 nan 8.360 nan 0.000 0.417 351 V N 1.336 121.072 119.914 -0.298 0.000 2.925 351 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 351 V C -2.666 173.367 176.094 -0.102 0.000 1.104 351 V CA -2.628 59.580 62.300 -0.153 0.000 0.954 351 V CB 1.338 33.038 31.823 -0.205 0.000 1.022 351 V HN 0.599 nan 8.190 nan 0.000 0.427 352 P HA 0.313 nan 4.420 nan 0.000 0.260 352 P C -0.431 176.859 177.300 -0.016 0.000 1.207 352 P CA 0.811 63.900 63.100 -0.020 0.000 0.780 352 P CB 0.189 31.886 31.700 -0.006 0.000 0.789 353 T N 5.005 119.567 114.554 0.013 0.000 2.886 353 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 353 T C -2.531 172.244 174.700 0.124 0.000 1.012 353 T CA -1.586 60.539 62.100 0.041 0.000 0.982 353 T CB 1.133 69.997 68.868 -0.006 0.000 1.018 353 T HN 0.075 nan 8.240 nan 0.000 0.451 354 P HA 0.160 nan 4.420 nan 0.000 0.267 354 P C -1.720 175.682 177.300 0.170 0.000 1.205 354 P CA -1.121 62.054 63.100 0.126 0.000 0.765 354 P CB 0.420 32.267 31.700 0.244 0.000 0.828 355 P HA -0.093 nan 4.420 nan 0.000 0.233 355 P C -0.236 176.813 177.300 -0.418 0.000 1.167 355 P CA 0.701 63.552 63.100 -0.415 0.000 0.770 355 P CB 0.148 31.494 31.700 -0.589 0.000 0.837 356 Y N 1.272 121.606 120.300 0.057 0.000 2.379 356 Y HA 0.150 4.700 4.550 0.000 0.000 0.337 356 Y C 1.850 177.837 175.900 0.145 0.000 1.238 356 Y CA -0.742 57.380 58.100 0.036 0.000 1.405 356 Y CB 0.094 38.575 38.460 0.035 0.000 1.310 356 Y HN -0.083 nan 8.280 nan 0.000 0.569 357 S N -0.066 115.770 115.700 0.226 0.000 2.632 357 S HA 0.157 4.627 4.470 -0.000 0.000 0.267 357 S C 0.842 175.519 174.600 0.128 0.000 1.276 357 S CA -0.789 57.524 58.200 0.189 0.000 0.998 357 S CB 1.195 64.423 63.200 0.047 0.000 0.953 357 S HN 0.515 nan 8.310 nan 0.000 0.547 358 V N 1.785 121.759 119.914 0.101 0.000 2.407 358 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 358 V C 2.714 178.765 176.094 -0.072 0.000 1.055 358 V CA 2.244 64.594 62.300 0.083 0.000 1.049 358 V CB -1.055 30.890 31.823 0.203 0.000 0.662 358 V HN 1.017 nan 8.190 nan 0.000 0.455 359 K N 0.194 120.321 120.400 -0.455 0.000 2.057 359 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 359 K C 2.133 178.586 176.600 -0.246 0.000 1.049 359 K CA 1.928 57.779 56.287 -0.727 0.000 0.931 359 K CB -0.124 31.744 32.500 -1.054 0.000 0.714 359 K HN 0.579 nan 8.250 nan 0.000 0.440 360 E N 0.319 120.428 120.200 -0.151 0.000 2.077 360 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 360 E C 2.245 178.784 176.600 -0.101 0.000 0.989 360 E CA 1.286 57.635 56.400 -0.085 0.000 0.800 360 E CB 0.018 29.715 29.700 -0.004 0.000 0.746 360 E HN 0.407 nan 8.360 nan 0.000 0.452 361 Q N 0.607 120.375 119.800 -0.052 0.000 2.096 361 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 361 Q C 1.985 177.960 176.000 -0.042 0.000 0.982 361 Q CA 1.338 57.109 55.803 -0.053 0.000 0.850 361 Q CB -0.053 28.705 28.738 0.034 0.000 0.901 361 Q HN 0.343 nan 8.270 nan 0.000 0.422 362 E N 0.584 120.781 120.200 -0.005 0.000 2.152 362 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 362 E C 0.328 176.926 176.600 -0.003 0.000 0.983 362 E CA 0.254 56.668 56.400 0.024 0.000 0.818 362 E CB 0.177 29.938 29.700 0.101 0.000 0.758 362 E HN 0.361 nan 8.360 nan 0.000 0.467 369 S N 4.431 120.124 115.700 -0.012 0.000 2.488 369 S HA 0.599 5.069 4.470 -0.000 0.000 0.278 369 S C -0.991 173.604 174.600 -0.008 0.000 1.259 369 S CA -0.518 57.677 58.200 -0.008 0.000 1.061 369 S CB -0.164 63.033 63.200 -0.006 0.000 0.910 369 S HN 0.562 nan 8.310 nan 0.000 0.491 370 P HA 0.000 nan 4.420 nan 0.000 0.216 370 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 370 P CB 0.000 31.697 31.700 -0.005 0.000 0.726