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 1xqi_1_A DATA FIRST_RESID 14 DATA SEQUENCE PVEKTLLILK PDAVARGLVD EIISRFKKAG LKIVALKXVK ASPEEIERFY DATA SEQUENCE PSSEEWLQSA GQKLLKAYQE LGIDPRAKIG TDDPVEVGRI IKRNLVKYXT DATA SEQUENCE SGPNVVXVLK GNRAVEIVRK LVGPTSPHSA PPGTIRGDYS IDSPDLAAEE DATA SEQUENCE GRVVFNLVHA SDSPSEAERE IRFWFREEEV LE 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.297 177.300 -0.005 0.000 1.155 14 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 14 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 15 V N 1.297 121.207 119.914 -0.008 0.000 2.655 15 V HA 0.097 4.223 4.120 0.010 0.000 0.300 15 V C 1.121 177.208 176.094 -0.012 0.000 1.044 15 V CA -0.177 62.118 62.300 -0.009 0.000 1.095 15 V CB 0.630 32.446 31.823 -0.011 0.000 0.952 15 V HN 0.750 nan 8.190 nan 0.000 0.485 16 E N 4.336 124.529 120.200 -0.011 0.000 2.398 16 E HA 0.280 4.636 4.350 0.010 0.000 0.263 16 E C -0.431 176.157 176.600 -0.021 0.000 1.046 16 E CA -0.320 56.073 56.400 -0.012 0.000 0.908 16 E CB 0.702 30.397 29.700 -0.009 0.000 0.963 16 E HN 0.670 nan 8.360 nan 0.000 0.431 17 K N 1.475 121.863 120.400 -0.020 0.000 2.443 17 K HA 0.442 4.768 4.320 0.010 0.000 0.251 17 K C -1.112 175.473 176.600 -0.024 0.000 0.972 17 K CA -0.818 55.451 56.287 -0.031 0.000 0.833 17 K CB 2.352 34.838 32.500 -0.023 0.000 1.317 17 K HN 0.517 nan 8.250 nan 0.000 0.441 18 T N 0.642 115.171 114.554 -0.041 0.000 2.843 18 T HA 0.383 4.739 4.350 0.010 0.000 0.302 18 T C -2.019 172.677 174.700 -0.008 0.000 1.232 18 T CA -0.717 61.369 62.100 -0.023 0.000 1.009 18 T CB 1.073 69.906 68.868 -0.058 0.000 1.254 18 T HN 0.308 nan 8.240 nan 0.000 0.504 19 L N 4.231 125.491 121.223 0.062 0.000 2.296 19 L HA 0.750 5.096 4.340 0.010 0.000 0.286 19 L C -1.369 175.552 176.870 0.086 0.000 1.023 19 L CA -0.752 54.167 54.840 0.131 0.000 0.812 19 L CB 0.992 43.236 42.059 0.309 0.000 1.223 19 L HN 0.752 nan 8.230 nan 0.000 0.421 20 L N 6.012 127.250 121.223 0.026 0.000 2.362 20 L HA 0.606 4.952 4.340 0.010 0.000 0.275 20 L C -0.980 175.902 176.870 0.020 0.000 0.998 20 L CA -0.228 54.621 54.840 0.015 0.000 0.820 20 L CB 1.814 43.818 42.059 -0.093 0.000 1.270 20 L HN 0.534 nan 8.230 nan 0.000 0.415 21 I N 5.732 126.335 120.570 0.055 0.000 2.389 21 I HA 0.286 4.462 4.170 0.010 0.000 0.288 21 I C -0.992 175.112 176.117 -0.021 0.000 0.999 21 I CA -0.885 60.378 61.300 -0.061 0.000 1.129 21 I CB 1.662 39.593 38.000 -0.116 0.000 1.288 21 I HN 0.317 nan 8.210 nan 0.000 0.444 22 L N 7.045 128.232 121.223 -0.061 0.000 2.313 22 L HA 0.332 4.678 4.340 0.010 0.000 0.282 22 L C 0.493 177.297 176.870 -0.110 0.000 1.092 22 L CA -0.073 54.737 54.840 -0.050 0.000 0.831 22 L CB 0.080 42.110 42.059 -0.048 0.000 1.159 22 L HN 0.539 nan 8.230 nan 0.000 0.442 23 K N 4.957 125.291 120.400 -0.109 0.000 2.102 23 K HA 0.281 4.607 4.320 0.010 0.000 0.244 23 K C -1.491 174.986 176.600 -0.206 0.000 1.021 23 K CA -1.502 54.644 56.287 -0.235 0.000 0.913 23 K CB 0.365 32.671 32.500 -0.323 0.000 1.062 23 K HN 0.216 nan 8.250 nan 0.000 0.485 24 P HA -0.236 nan 4.420 nan 0.000 0.215 24 P C 0.553 177.820 177.300 -0.056 0.000 1.153 24 P CA 1.464 64.481 63.100 -0.138 0.000 0.853 24 P CB 0.032 31.656 31.700 -0.127 0.000 0.788 25 D N 0.487 120.873 120.400 -0.024 0.000 2.103 25 D HA -0.218 4.428 4.640 0.010 0.000 0.190 25 D C 1.884 178.194 176.300 0.018 0.000 0.997 25 D CA 2.022 56.026 54.000 0.007 0.000 0.833 25 D CB -1.330 39.459 40.800 -0.019 0.000 0.961 25 D HN 0.143 nan 8.370 nan 0.000 0.447 26 A N 0.722 123.546 122.820 0.006 0.000 1.972 26 A HA -0.064 4.262 4.320 0.010 0.000 0.219 26 A C 2.684 180.243 177.584 -0.042 0.000 1.169 26 A CA 1.616 53.644 52.037 -0.016 0.000 0.635 26 A CB -0.790 18.196 19.000 -0.022 0.000 0.810 26 A HN 0.214 nan 8.150 nan 0.000 0.446 27 V N -0.375 119.510 119.914 -0.049 0.000 2.427 27 V HA -0.204 3.922 4.120 0.010 0.000 0.248 27 V C 3.000 179.075 176.094 -0.031 0.000 1.051 27 V CA 1.812 64.082 62.300 -0.051 0.000 1.048 27 V CB -1.052 30.733 31.823 -0.064 0.000 0.666 27 V HN 0.605 nan 8.190 nan 0.000 0.456 28 A N -0.122 122.688 122.820 -0.016 0.000 1.969 28 A HA -0.158 4.168 4.320 0.010 0.000 0.218 28 A C 2.287 179.877 177.584 0.010 0.000 1.169 28 A CA 1.310 53.348 52.037 0.002 0.000 0.635 28 A CB -0.417 18.594 19.000 0.020 0.000 0.810 28 A HN 0.499 nan 8.150 nan 0.000 0.445 29 R N -1.281 119.226 120.500 0.012 0.000 2.323 29 R HA 0.170 4.516 4.340 0.010 0.000 0.198 29 R C 1.078 177.378 176.300 0.000 0.000 0.988 29 R CA 0.531 56.643 56.100 0.019 0.000 1.041 29 R CB -0.110 30.213 30.300 0.039 0.000 0.926 29 R HN 0.681 nan 8.270 nan 0.000 0.476 30 G N 0.820 109.609 108.800 -0.019 0.000 2.149 30 G HA2 -0.232 3.734 3.960 0.010 0.000 0.235 30 G HA3 -0.232 3.734 3.960 0.010 0.000 0.235 30 G C 0.356 175.219 174.900 -0.062 0.000 1.018 30 G CA -0.246 44.837 45.100 -0.030 0.000 0.728 30 G HN 0.287 nan 8.290 nan 0.000 0.508 31 L N -0.008 121.155 121.223 -0.099 0.000 2.611 31 L HA 0.165 4.512 4.340 0.010 0.000 0.229 31 L C 2.491 179.256 176.870 -0.176 0.000 1.137 31 L CA -0.160 54.562 54.840 -0.197 0.000 0.901 31 L CB 0.171 42.050 42.059 -0.301 0.000 1.098 31 L HN 0.203 nan 8.230 nan 0.000 0.456 32 V N 1.058 120.909 119.914 -0.105 0.000 2.343 32 V HA -0.281 3.845 4.120 0.010 0.000 0.247 32 V C 2.410 178.459 176.094 -0.076 0.000 1.051 32 V CA 2.367 64.620 62.300 -0.078 0.000 1.036 32 V CB -0.391 31.401 31.823 -0.051 0.000 0.654 32 V HN 0.696 nan 8.190 nan 0.000 0.451 33 D N -0.509 119.848 120.400 -0.072 0.000 2.162 33 D HA -0.208 4.438 4.640 0.010 0.000 0.203 33 D C 1.846 178.099 176.300 -0.078 0.000 0.967 33 D CA 1.186 55.154 54.000 -0.054 0.000 0.840 33 D CB -0.083 40.696 40.800 -0.034 0.000 0.972 33 D HN 0.473 nan 8.370 nan 0.000 0.482 34 E N 0.630 120.759 120.200 -0.118 0.000 2.051 34 E HA -0.083 4.273 4.350 0.010 0.000 0.192 34 E C 2.389 178.875 176.600 -0.190 0.000 0.991 34 E CA 0.992 57.313 56.400 -0.131 0.000 0.799 34 E CB -0.040 29.547 29.700 -0.188 0.000 0.748 34 E HN 0.370 nan 8.360 nan 0.000 0.449 35 I N 0.477 120.886 120.570 -0.269 0.000 2.202 35 I HA -0.258 3.918 4.170 0.010 0.000 0.242 35 I C 2.221 178.153 176.117 -0.308 0.000 1.091 35 I CA 0.956 62.060 61.300 -0.325 0.000 1.368 35 I CB -0.298 37.564 38.000 -0.230 0.000 1.058 35 I HN 0.161 nan 8.210 nan 0.000 0.410 36 I N 0.347 120.867 120.570 -0.083 0.000 2.208 36 I HA -0.347 3.829 4.170 0.010 0.000 0.245 36 I C 2.836 178.942 176.117 -0.018 0.000 1.097 36 I CA 1.625 62.950 61.300 0.040 0.000 1.363 36 I CB -0.382 37.644 38.000 0.042 0.000 1.051 36 I HN 0.268 nan 8.210 nan 0.000 0.413 37 S N 1.099 116.759 115.700 -0.068 0.000 2.383 37 S HA -0.195 4.281 4.470 0.010 0.000 0.229 37 S C 2.208 176.760 174.600 -0.081 0.000 1.030 37 S CA 1.171 59.341 58.200 -0.051 0.000 1.002 37 S CB -0.173 63.004 63.200 -0.037 0.000 0.829 37 S HN 0.325 nan 8.310 nan 0.000 0.467 38 R N -0.129 120.249 120.500 -0.204 0.000 2.120 38 R HA -0.035 4.311 4.340 0.010 0.000 0.234 38 R C 2.024 178.233 176.300 -0.152 0.000 1.123 38 R CA 1.405 57.362 56.100 -0.237 0.000 0.975 38 R CB -0.987 29.081 30.300 -0.386 0.000 0.866 38 R HN 0.576 nan 8.270 nan 0.000 0.446 39 F N 1.488 121.444 119.950 0.009 0.000 2.187 39 F HA -0.018 4.515 4.527 0.010 0.000 0.295 39 F C 2.741 178.541 175.800 0.000 0.000 1.091 39 F CA 0.549 58.551 58.000 0.004 0.000 1.308 39 F CB -0.203 38.795 39.000 -0.004 0.000 1.030 39 F HN -0.042 nan 8.300 nan 0.000 0.487 40 K N 1.456 121.956 120.400 0.166 0.000 2.063 40 K HA -0.222 4.104 4.320 0.010 0.000 0.208 40 K C 1.800 178.437 176.600 0.062 0.000 1.048 40 K CA 1.659 58.000 56.287 0.089 0.000 0.928 40 K CB -0.148 32.385 32.500 0.054 0.000 0.713 40 K HN 0.159 nan 8.250 nan 0.000 0.442 41 K N -0.229 120.199 120.400 0.046 0.000 2.211 41 K HA -0.052 4.274 4.320 0.010 0.000 0.203 41 K C 1.867 178.492 176.600 0.042 0.000 1.050 41 K CA 1.015 57.320 56.287 0.031 0.000 0.945 41 K CB 0.022 32.529 32.500 0.012 0.000 0.732 41 K HN 0.263 nan 8.250 nan 0.000 0.451 42 A N -0.074 122.787 122.820 0.068 0.000 2.123 42 A HA 0.169 4.495 4.320 0.010 0.000 0.214 42 A C 1.480 179.100 177.584 0.059 0.000 1.152 42 A CA 1.031 53.111 52.037 0.072 0.000 0.728 42 A CB -0.103 18.966 19.000 0.114 0.000 0.814 42 A HN 0.388 nan 8.150 nan 0.000 0.464 43 G N -1.749 107.086 108.800 0.058 0.000 2.184 43 G HA2 -0.155 3.811 3.960 0.010 0.000 0.206 43 G HA3 -0.155 3.811 3.960 0.010 0.000 0.206 43 G C 0.024 174.947 174.900 0.038 0.000 0.995 43 G CA 0.001 45.125 45.100 0.040 0.000 0.651 43 G HN 0.366 nan 8.290 nan 0.000 0.511 44 L N 0.981 122.239 121.223 0.058 0.000 2.397 44 L HA 0.636 4.982 4.340 0.010 0.000 0.271 44 L C 0.967 177.849 176.870 0.020 0.000 1.148 44 L CA 0.274 55.130 54.840 0.028 0.000 0.825 44 L CB 0.734 42.802 42.059 0.015 0.000 1.117 44 L HN 0.312 nan 8.230 nan 0.000 0.456 45 K N 4.061 124.454 120.400 -0.011 0.000 2.156 45 K HA 0.598 4.924 4.320 0.010 0.000 0.271 45 K C -0.508 176.068 176.600 -0.041 0.000 0.995 45 K CA -0.543 55.734 56.287 -0.017 0.000 0.890 45 K CB 0.789 33.275 32.500 -0.023 0.000 1.073 45 K HN 0.574 nan 8.250 nan 0.000 0.454 46 I N 3.118 123.667 120.570 -0.035 0.000 2.379 46 I HA 0.072 4.248 4.170 0.010 0.000 0.290 46 I C 1.297 177.362 176.117 -0.086 0.000 1.063 46 I CA -0.257 61.005 61.300 -0.064 0.000 1.351 46 I CB 1.395 39.372 38.000 -0.038 0.000 1.410 46 I HN 0.611 nan 8.210 nan 0.000 0.505 47 V N 3.086 122.923 119.914 -0.129 0.000 3.528 47 V HA 0.638 4.764 4.120 0.010 0.000 0.294 47 V C 0.482 176.438 176.094 -0.229 0.000 1.404 47 V CA 0.128 62.342 62.300 -0.143 0.000 1.065 47 V CB 0.096 31.846 31.823 -0.122 0.000 0.904 47 V HN 0.702 nan 8.190 nan 0.000 0.435 48 A N 0.505 123.138 122.820 -0.311 0.000 2.566 48 A HA 0.805 5.131 4.320 0.010 0.000 0.297 48 A C -1.552 175.836 177.584 -0.327 0.000 1.059 48 A CA -0.363 51.368 52.037 -0.509 0.000 0.691 48 A CB 2.056 20.317 19.000 -1.233 0.000 1.282 48 A HN 0.476 nan 8.150 nan 0.000 0.401 49 L N 2.476 123.619 121.223 -0.132 0.000 2.676 49 L HA 0.597 4.943 4.340 0.010 0.000 0.262 49 L C -1.072 175.860 176.870 0.103 0.000 0.932 49 L CA -0.381 54.466 54.840 0.012 0.000 0.932 49 L CB 1.993 44.039 42.059 -0.022 0.000 1.355 49 L HN 1.119 nan 8.230 nan 0.000 0.421 53 K N 3.150 123.523 120.400 -0.044 0.000 2.250 53 K HA 0.807 5.133 4.320 0.010 0.000 0.285 53 K C 0.278 176.888 176.600 0.018 0.000 1.097 53 K CA 0.686 56.961 56.287 -0.021 0.000 0.913 53 K CB 0.602 33.095 32.500 -0.011 0.000 1.179 53 K HN 1.392 nan 8.250 nan 0.000 0.462 54 A N 3.183 126.026 122.820 0.039 0.000 2.354 54 A HA 0.421 4.747 4.320 0.010 0.000 0.269 54 A C -0.166 177.464 177.584 0.078 0.000 1.109 54 A CA -0.453 51.654 52.037 0.116 0.000 0.800 54 A CB 0.221 19.350 19.000 0.215 0.000 1.045 54 A HN 0.821 nan 8.150 nan 0.000 0.489 55 S N 2.488 118.231 115.700 0.073 0.000 2.601 55 S HA 0.398 4.874 4.470 0.010 0.000 0.271 55 S C -2.018 172.621 174.600 0.065 0.000 1.305 55 S CA -0.990 57.241 58.200 0.052 0.000 1.022 55 S CB 0.693 63.912 63.200 0.032 0.000 0.940 55 S HN 0.453 nan 8.310 nan 0.000 0.525 56 P HA -0.251 nan 4.420 nan 0.000 0.217 56 P C 1.598 178.937 177.300 0.065 0.000 1.162 56 P CA 1.718 64.856 63.100 0.065 0.000 0.901 56 P CB -0.052 31.680 31.700 0.054 0.000 0.793 57 E N 0.182 120.411 120.200 0.048 0.000 2.110 57 E HA -0.218 4.138 4.350 0.010 0.000 0.193 57 E C 1.825 178.461 176.600 0.060 0.000 0.988 57 E CA 1.297 57.723 56.400 0.043 0.000 0.804 57 E CB -1.085 28.629 29.700 0.023 0.000 0.745 57 E HN 0.433 nan 8.360 nan 0.000 0.458 58 E N 0.475 120.715 120.200 0.067 0.000 2.077 58 E HA -0.138 4.218 4.350 0.010 0.000 0.193 58 E C 2.142 178.822 176.600 0.133 0.000 0.989 58 E CA 0.948 57.417 56.400 0.115 0.000 0.800 58 E CB -0.035 29.695 29.700 0.051 0.000 0.746 58 E HN 0.218 nan 8.360 nan 0.000 0.452 59 I N 1.164 121.805 120.570 0.118 0.000 2.353 59 I HA -0.173 4.003 4.170 0.010 0.000 0.248 59 I C 2.179 178.384 176.117 0.148 0.000 1.119 59 I CA 1.177 62.570 61.300 0.155 0.000 1.417 59 I CB -1.035 37.086 38.000 0.201 0.000 1.078 59 I HN 0.107 nan 8.210 nan 0.000 0.421 60 E N 0.792 121.051 120.200 0.099 0.000 2.097 60 E HA -0.224 4.132 4.350 0.010 0.000 0.196 60 E C 2.310 178.904 176.600 -0.009 0.000 1.000 60 E CA 1.457 57.893 56.400 0.060 0.000 0.804 60 E CB 0.014 29.742 29.700 0.048 0.000 0.740 60 E HN 0.369 nan 8.360 nan 0.000 0.454 61 R N -1.057 119.430 120.500 -0.022 0.000 2.240 61 R HA 0.004 4.350 4.340 0.010 0.000 0.203 61 R C 1.980 178.049 176.300 -0.386 0.000 1.011 61 R CA 0.418 56.465 56.100 -0.089 0.000 1.007 61 R CB -0.039 30.307 30.300 0.077 0.000 0.911 61 R HN 0.212 nan 8.270 nan 0.000 0.468 62 F N 0.252 119.719 119.950 -0.804 0.000 2.206 62 F HA -0.024 4.511 4.527 0.013 0.000 0.298 62 F C 0.212 175.425 175.800 -0.978 0.000 1.090 62 F CA 0.651 57.807 58.000 -1.407 0.000 1.323 62 F CB 0.161 38.286 39.000 -1.458 0.000 1.028 62 F HN -0.180 nan 8.300 nan 0.000 0.492 63 Y N 1.795 121.717 120.300 -0.630 0.000 2.309 63 Y HA 0.261 4.816 4.550 0.009 0.000 0.327 63 Y C -1.879 173.544 175.900 -0.796 0.000 1.172 63 Y CA -2.547 55.083 58.100 -0.784 0.000 1.280 63 Y CB -0.156 37.972 38.460 -0.553 0.000 1.234 63 Y HN -0.102 nan 8.280 nan 0.000 0.512 64 P HA 0.016 nan 4.420 nan 0.000 0.269 64 P C -0.375 176.686 177.300 -0.398 0.000 1.217 64 P CA 0.246 62.960 63.100 -0.643 0.000 0.783 64 P CB 0.620 31.857 31.700 -0.771 0.000 0.898 65 S N -1.720 113.877 115.700 -0.171 0.000 2.749 65 S HA 0.106 4.582 4.470 0.010 0.000 0.246 65 S C 0.424 175.049 174.600 0.041 0.000 1.023 65 S CA -0.422 57.763 58.200 -0.025 0.000 1.012 65 S CB -0.395 62.787 63.200 -0.030 0.000 0.942 65 S HN 0.580 nan 8.310 nan 0.000 0.531 66 S N 1.566 117.294 115.700 0.046 0.000 2.568 66 S HA 0.134 4.610 4.470 0.010 0.000 0.282 66 S C 1.035 175.718 174.600 0.138 0.000 1.338 66 S CA -0.412 57.837 58.200 0.082 0.000 1.045 66 S CB 0.982 64.229 63.200 0.078 0.000 0.873 66 S HN 0.474 nan 8.310 nan 0.000 0.516 67 E N 1.519 121.774 120.200 0.092 0.000 2.118 67 E HA -0.264 4.092 4.350 0.010 0.000 0.195 67 E C 1.780 178.434 176.600 0.091 0.000 0.992 67 E CA 1.501 57.950 56.400 0.082 0.000 0.804 67 E CB -0.230 29.500 29.700 0.050 0.000 0.741 67 E HN 0.932 nan 8.360 nan 0.000 0.458 68 E N -0.170 120.089 120.200 0.098 0.000 2.023 68 E HA -0.235 4.121 4.350 0.010 0.000 0.196 68 E C 1.819 178.492 176.600 0.122 0.000 1.003 68 E CA 1.581 58.035 56.400 0.090 0.000 0.809 68 E CB -0.434 29.319 29.700 0.089 0.000 0.755 68 E HN 0.448 nan 8.360 nan 0.000 0.449 69 W N 1.267 122.565 121.300 -0.004 0.000 2.338 69 W HA -0.174 4.486 4.660 0.001 0.000 0.304 69 W C 2.043 178.559 176.519 -0.005 0.000 1.212 69 W CA 1.664 59.008 57.345 -0.002 0.000 1.264 69 W CB -0.315 29.145 29.460 0.000 0.000 1.142 69 W HN 0.093 nan 8.180 nan 0.000 0.512 70 L N -0.004 121.350 121.223 0.219 0.000 1.994 70 L HA -0.293 4.053 4.340 0.010 0.000 0.208 70 L C 2.698 179.503 176.870 -0.108 0.000 1.071 70 L CA 2.001 56.865 54.840 0.041 0.000 0.745 70 L CB -1.389 40.753 42.059 0.138 0.000 0.892 70 L HN 0.096 nan 8.230 nan 0.000 0.431 71 Q N 0.221 119.993 119.800 -0.047 0.000 2.062 71 Q HA -0.296 4.050 4.340 0.010 0.000 0.209 71 Q C 2.350 178.276 176.000 -0.123 0.000 0.996 71 Q CA 2.976 58.741 55.803 -0.063 0.000 0.859 71 Q CB -0.106 28.618 28.738 -0.024 0.000 0.920 71 Q HN 0.583 nan 8.270 nan 0.000 0.415 72 S N -0.512 115.089 115.700 -0.164 0.000 2.387 72 S HA -0.030 4.446 4.470 0.010 0.000 0.226 72 S C 2.110 176.544 174.600 -0.278 0.000 1.026 72 S CA 0.848 58.935 58.200 -0.189 0.000 0.972 72 S CB -0.502 62.604 63.200 -0.156 0.000 0.814 72 S HN 0.513 nan 8.310 nan 0.000 0.477 73 A N 1.888 124.429 122.820 -0.464 0.000 1.917 73 A HA 0.117 4.443 4.320 0.010 0.000 0.219 73 A C 2.397 179.798 177.584 -0.305 0.000 1.182 73 A CA 1.811 53.546 52.037 -0.504 0.000 0.633 73 A CB -1.838 16.667 19.000 -0.824 0.000 0.819 73 A HN 0.702 nan 8.150 nan 0.000 0.448 74 G N -1.316 107.340 108.800 -0.240 0.000 2.402 74 G HA2 -0.207 3.759 3.960 0.010 0.000 0.216 74 G HA3 -0.207 3.759 3.960 0.010 0.000 0.216 74 G C 1.610 176.425 174.900 -0.141 0.000 1.162 74 G CA 1.039 46.041 45.100 -0.163 0.000 0.777 74 G HN 0.599 nan 8.290 nan 0.000 0.539 75 Q N -0.131 119.594 119.800 -0.126 0.000 2.084 75 Q HA -0.065 4.281 4.340 0.010 0.000 0.202 75 Q C 2.459 178.393 176.000 -0.110 0.000 0.978 75 Q CA 1.685 57.429 55.803 -0.098 0.000 0.844 75 Q CB -0.136 28.555 28.738 -0.079 0.000 0.898 75 Q HN 0.571 nan 8.270 nan 0.000 0.426 76 K N 0.278 120.599 120.400 -0.132 0.000 2.032 76 K HA -0.215 4.111 4.320 0.010 0.000 0.209 76 K C 1.945 178.450 176.600 -0.159 0.000 1.048 76 K CA 1.266 57.478 56.287 -0.125 0.000 0.927 76 K CB -0.220 32.203 32.500 -0.128 0.000 0.712 76 K HN 0.158 nan 8.250 nan 0.000 0.441 77 L N 1.465 122.555 121.223 -0.221 0.000 2.083 77 L HA -0.090 4.256 4.340 0.010 0.000 0.209 77 L C 1.924 178.536 176.870 -0.431 0.000 1.083 77 L CA 1.490 56.111 54.840 -0.364 0.000 0.752 77 L CB -0.322 41.493 42.059 -0.406 0.000 0.899 77 L HN 0.277 nan 8.230 nan 0.000 0.433 78 L N -0.351 120.729 121.223 -0.237 0.000 2.056 78 L HA -0.194 4.152 4.340 0.010 0.000 0.207 78 L C 2.970 179.818 176.870 -0.038 0.000 1.078 78 L CA 1.652 56.432 54.840 -0.100 0.000 0.749 78 L CB -1.033 41.002 42.059 -0.040 0.000 0.901 78 L HN 0.318 nan 8.230 nan 0.000 0.433 79 K N 0.425 120.790 120.400 -0.059 0.000 2.026 79 K HA -0.098 4.228 4.320 0.010 0.000 0.208 79 K C 2.228 178.818 176.600 -0.016 0.000 1.048 79 K CA 1.517 57.787 56.287 -0.027 0.000 0.929 79 K CB -1.323 31.156 32.500 -0.035 0.000 0.713 79 K HN 0.405 nan 8.250 nan 0.000 0.439 80 A N 0.161 122.944 122.820 -0.061 0.000 1.859 80 A HA -0.170 4.156 4.320 0.010 0.000 0.217 80 A C 2.290 179.914 177.584 0.067 0.000 1.198 80 A CA 1.921 53.934 52.037 -0.039 0.000 0.629 80 A CB -0.952 17.979 19.000 -0.115 0.000 0.830 80 A HN 0.687 nan 8.150 nan 0.000 0.446 81 Y N -0.544 119.742 120.300 -0.022 0.000 2.193 81 Y HA -0.345 4.211 4.550 0.009 0.000 0.285 81 Y C 2.894 178.783 175.900 -0.018 0.000 1.166 81 Y CA 1.496 59.583 58.100 -0.022 0.000 1.181 81 Y CB -0.160 38.287 38.460 -0.021 0.000 0.976 81 Y HN 0.567 nan 8.280 nan 0.000 0.520 82 Q N 0.798 120.687 119.800 0.149 0.000 2.016 82 Q HA -0.222 4.124 4.340 0.010 0.000 0.200 82 Q C 1.776 177.806 176.000 0.050 0.000 0.978 82 Q CA 1.881 57.729 55.803 0.076 0.000 0.833 82 Q CB -0.071 28.697 28.738 0.050 0.000 0.895 82 Q HN 0.488 nan 8.270 nan 0.000 0.427 83 E N -0.156 120.071 120.200 0.045 0.000 2.204 83 E HA -0.152 4.205 4.350 0.010 0.000 0.195 83 E C 1.635 178.254 176.600 0.031 0.000 0.990 83 E CA 0.631 57.049 56.400 0.031 0.000 0.821 83 E CB 0.118 29.834 29.700 0.026 0.000 0.750 83 E HN 0.338 nan 8.360 nan 0.000 0.477 84 L N -0.642 120.610 121.223 0.048 0.000 2.509 84 L HA 0.101 4.448 4.340 0.010 0.000 0.222 84 L C 1.453 178.333 176.870 0.016 0.000 1.123 84 L CA 1.123 55.984 54.840 0.036 0.000 0.856 84 L CB -0.866 41.230 42.059 0.063 0.000 0.985 84 L HN 0.297 nan 8.230 nan 0.000 0.456 85 G N 1.248 110.059 108.800 0.019 0.000 2.179 85 G HA2 -0.306 3.660 3.960 0.010 0.000 0.257 85 G HA3 -0.306 3.660 3.960 0.010 0.000 0.257 85 G C 0.354 175.231 174.900 -0.038 0.000 1.010 85 G CA 0.216 45.314 45.100 -0.004 0.000 0.736 85 G HN 0.380 nan 8.290 nan 0.000 0.513 86 I N 0.642 121.176 120.570 -0.059 0.000 2.441 86 I HA 0.271 4.447 4.170 0.010 0.000 0.287 86 I C 0.395 176.384 176.117 -0.212 0.000 1.049 86 I CA -0.591 60.588 61.300 -0.202 0.000 1.381 86 I CB 1.037 38.775 38.000 -0.436 0.000 1.409 86 I HN 0.099 nan 8.210 nan 0.000 0.523 87 D N 9.156 129.436 120.400 -0.200 0.000 2.339 87 D HA 0.171 4.817 4.640 0.010 0.000 0.241 87 D C -1.532 174.645 176.300 -0.204 0.000 1.183 87 D CA -2.356 51.561 54.000 -0.139 0.000 0.859 87 D CB 1.233 41.981 40.800 -0.086 0.000 1.067 87 D HN 0.196 nan 8.370 nan 0.000 0.484 88 P HA -0.146 nan 4.420 nan 0.000 0.219 88 P C 1.131 178.424 177.300 -0.011 0.000 1.146 88 P CA 0.883 63.971 63.100 -0.020 0.000 0.808 88 P CB 0.327 32.182 31.700 0.259 0.000 0.779 89 R N -0.167 120.323 120.500 -0.017 0.000 2.092 89 R HA 0.015 4.361 4.340 0.010 0.000 0.231 89 R C 2.410 178.692 176.300 -0.031 0.000 1.119 89 R CA 1.449 57.542 56.100 -0.012 0.000 0.970 89 R CB -0.830 29.465 30.300 -0.007 0.000 0.864 89 R HN 0.160 nan 8.270 nan 0.000 0.440 90 A N 1.102 123.886 122.820 -0.060 0.000 1.929 90 A HA -0.140 4.186 4.320 0.010 0.000 0.216 90 A C 2.032 179.569 177.584 -0.079 0.000 1.176 90 A CA 1.199 53.197 52.037 -0.065 0.000 0.628 90 A CB -0.128 18.827 19.000 -0.075 0.000 0.816 90 A HN 0.049 nan 8.150 nan 0.000 0.444 91 K N 0.293 120.617 120.400 -0.128 0.000 2.031 91 K HA 0.023 4.349 4.320 0.010 0.000 0.205 91 K C 1.229 177.803 176.600 -0.042 0.000 1.049 91 K CA 1.931 58.133 56.287 -0.140 0.000 0.939 91 K CB -0.227 32.067 32.500 -0.344 0.000 0.717 91 K HN 0.626 nan 8.250 nan 0.000 0.438 92 I N -5.690 114.881 120.570 0.002 0.000 4.310 92 I HA 0.491 4.667 4.170 0.010 0.000 0.328 92 I C 0.849 176.987 176.117 0.035 0.000 1.406 92 I CA 0.082 61.410 61.300 0.046 0.000 1.174 92 I CB 1.216 39.282 38.000 0.109 0.000 1.279 92 I HN 0.186 nan 8.210 nan 0.000 0.471 93 G N 1.402 110.213 108.800 0.018 0.000 2.225 93 G HA2 -0.270 3.696 3.960 0.010 0.000 0.254 93 G HA3 -0.270 3.696 3.960 0.010 0.000 0.254 93 G C 0.288 175.201 174.900 0.020 0.000 0.988 93 G CA 0.477 45.585 45.100 0.015 0.000 0.625 93 G HN 0.681 nan 8.290 nan 0.000 0.527 94 T N -0.418 114.155 114.554 0.033 0.000 2.883 94 T HA 0.536 4.892 4.350 0.010 0.000 0.301 94 T C -0.519 174.207 174.700 0.044 0.000 1.158 94 T CA 0.623 62.742 62.100 0.032 0.000 1.007 94 T CB 1.687 70.572 68.868 0.029 0.000 1.186 94 T HN 0.328 nan 8.240 nan 0.000 0.499 95 D N 0.852 121.273 120.400 0.035 0.000 2.535 95 D HA 0.196 4.842 4.640 0.010 0.000 0.229 95 D C -0.109 176.205 176.300 0.023 0.000 1.238 95 D CA -0.327 53.697 54.000 0.040 0.000 0.824 95 D CB 0.027 40.850 40.800 0.038 0.000 1.045 95 D HN 0.468 nan 8.370 nan 0.000 0.500 96 D N 1.078 121.489 120.400 0.018 0.000 2.339 96 D HA 0.149 4.795 4.640 0.010 0.000 0.256 96 D C -1.413 174.887 176.300 0.001 0.000 1.214 96 D CA -1.863 52.142 54.000 0.009 0.000 0.877 96 D CB 1.693 42.499 40.800 0.011 0.000 1.111 96 D HN -0.204 nan 8.370 nan 0.000 0.478 97 P HA -0.252 nan 4.420 nan 0.000 0.217 97 P C 1.477 178.758 177.300 -0.031 0.000 1.162 97 P CA 0.846 63.928 63.100 -0.030 0.000 0.901 97 P CB 0.172 31.853 31.700 -0.032 0.000 0.793 98 V N -0.260 119.647 119.914 -0.012 0.000 2.343 98 V HA -0.255 3.871 4.120 0.010 0.000 0.247 98 V C 2.313 178.414 176.094 0.013 0.000 1.051 98 V CA 1.919 64.222 62.300 0.004 0.000 1.036 98 V CB -1.191 30.642 31.823 0.018 0.000 0.654 98 V HN 0.187 nan 8.190 nan 0.000 0.451 99 E N -0.345 119.863 120.200 0.012 0.000 2.110 99 E HA -0.162 4.194 4.350 0.010 0.000 0.193 99 E C 2.211 178.820 176.600 0.015 0.000 0.988 99 E CA 1.339 57.751 56.400 0.019 0.000 0.804 99 E CB -0.113 29.599 29.700 0.020 0.000 0.745 99 E HN 0.464 nan 8.360 nan 0.000 0.458 100 V N 0.480 120.395 119.914 0.001 0.000 2.358 100 V HA -0.173 3.953 4.120 0.010 0.000 0.246 100 V C 2.349 178.421 176.094 -0.038 0.000 1.047 100 V CA 1.893 64.184 62.300 -0.014 0.000 1.035 100 V CB -0.926 30.877 31.823 -0.033 0.000 0.658 100 V HN 0.411 nan 8.190 nan 0.000 0.452 101 G N -0.094 108.674 108.800 -0.054 0.000 2.475 101 G HA2 -0.265 3.701 3.960 0.010 0.000 0.220 101 G HA3 -0.265 3.701 3.960 0.010 0.000 0.220 101 G C 1.761 176.677 174.900 0.026 0.000 1.125 101 G CA 0.787 45.846 45.100 -0.069 0.000 0.755 101 G HN 0.458 nan 8.290 nan 0.000 0.565 102 R N -0.377 120.151 120.500 0.045 0.000 2.119 102 R HA 0.192 4.538 4.340 0.010 0.000 0.222 102 R C 2.519 178.854 176.300 0.059 0.000 1.088 102 R CA 0.586 56.729 56.100 0.071 0.000 0.984 102 R CB -0.224 30.112 30.300 0.060 0.000 0.884 102 R HN 0.381 nan 8.270 nan 0.000 0.447 103 I N 0.706 121.299 120.570 0.038 0.000 2.202 103 I HA -0.256 3.920 4.170 0.010 0.000 0.242 103 I C 2.233 178.372 176.117 0.037 0.000 1.091 103 I CA 1.351 62.674 61.300 0.039 0.000 1.368 103 I CB -0.285 37.737 38.000 0.036 0.000 1.058 103 I HN 0.102 nan 8.210 nan 0.000 0.410 104 I N 1.045 121.622 120.570 0.012 0.000 2.163 104 I HA -0.353 3.823 4.170 0.010 0.000 0.243 104 I C 2.660 178.802 176.117 0.042 0.000 1.085 104 I CA 1.600 62.901 61.300 0.001 0.000 1.347 104 I CB -0.447 37.511 38.000 -0.071 0.000 1.044 104 I HN 0.211 nan 8.210 nan 0.000 0.408 105 K N 1.183 121.633 120.400 0.084 0.000 2.103 105 K HA -0.201 4.125 4.320 0.010 0.000 0.207 105 K C 2.286 178.934 176.600 0.081 0.000 1.048 105 K CA 1.490 57.849 56.287 0.119 0.000 0.930 105 K CB -0.044 32.576 32.500 0.201 0.000 0.716 105 K HN 0.167 nan 8.250 nan 0.000 0.444 106 R N 0.085 120.632 120.500 0.078 0.000 2.115 106 R HA -0.042 4.304 4.340 0.010 0.000 0.230 106 R C 1.963 178.316 176.300 0.088 0.000 1.111 106 R CA 1.437 57.584 56.100 0.077 0.000 0.976 106 R CB -0.162 30.178 30.300 0.066 0.000 0.870 106 R HN 0.267 nan 8.270 nan 0.000 0.445 107 N N 0.424 119.176 118.700 0.088 0.000 2.171 107 N HA -0.113 4.633 4.740 0.010 0.000 0.184 107 N C 1.557 177.164 175.510 0.163 0.000 1.021 107 N CA 0.665 53.784 53.050 0.115 0.000 0.854 107 N CB -0.233 38.310 38.487 0.093 0.000 0.994 107 N HN 0.044 nan 8.380 nan 0.000 0.426 108 L N 1.091 122.387 121.223 0.120 0.000 2.013 108 L HA -0.106 4.240 4.340 0.010 0.000 0.212 108 L C 2.077 179.027 176.870 0.132 0.000 1.073 108 L CA 1.276 56.181 54.840 0.109 0.000 0.753 108 L CB -0.834 41.168 42.059 -0.095 0.000 0.890 108 L HN -0.070 nan 8.230 nan 0.000 0.432 109 V N -0.524 119.459 119.914 0.115 0.000 2.295 109 V HA -0.332 3.794 4.120 0.010 0.000 0.246 109 V C 2.574 178.743 176.094 0.125 0.000 1.049 109 V CA 2.004 64.380 62.300 0.126 0.000 1.024 109 V CB -0.546 31.344 31.823 0.111 0.000 0.648 109 V HN 0.455 nan 8.190 nan 0.000 0.447 110 K N -1.088 119.396 120.400 0.141 0.000 2.032 110 K HA -0.165 4.161 4.320 0.010 0.000 0.209 110 K C 1.276 177.994 176.600 0.198 0.000 1.048 110 K CA 1.229 57.605 56.287 0.149 0.000 0.927 110 K CB -0.300 32.285 32.500 0.142 0.000 0.712 110 K HN 0.482 nan 8.250 nan 0.000 0.441 114 S N 0.216 115.934 115.700 0.031 0.000 2.562 114 S HA 0.553 5.029 4.470 0.010 0.000 0.221 114 S C 1.019 175.636 174.600 0.028 0.000 0.975 114 S CA 0.809 59.044 58.200 0.058 0.000 0.918 114 S CB 0.261 63.535 63.200 0.124 0.000 0.772 114 S HN 0.849 nan 8.310 nan 0.000 0.531 115 G N 0.325 109.118 108.800 -0.010 0.000 2.430 115 G HA2 0.495 4.461 3.960 0.010 0.000 0.300 115 G HA3 0.495 4.461 3.960 0.010 0.000 0.300 115 G C -3.582 171.288 174.900 -0.051 0.000 1.330 115 G CA -1.083 44.005 45.100 -0.020 0.000 0.813 115 G HN 0.066 nan 8.290 nan 0.000 0.487 116 P HA 0.209 nan 4.420 nan 0.000 0.268 116 P C -0.346 176.886 177.300 -0.113 0.000 1.204 116 P CA 0.076 63.132 63.100 -0.075 0.000 0.768 116 P CB 0.492 32.156 31.700 -0.059 0.000 0.842 117 N N 0.505 119.111 118.700 -0.157 0.000 2.485 117 N HA 0.586 5.333 4.740 0.010 0.000 0.280 117 N C -1.182 174.202 175.510 -0.211 0.000 1.205 117 N CA -0.797 52.127 53.050 -0.208 0.000 0.959 117 N CB 1.062 39.369 38.487 -0.300 0.000 1.206 117 N HN 0.042 nan 8.380 nan 0.000 0.545 118 V N 1.397 121.185 119.914 -0.210 0.000 2.525 118 V HA 0.410 4.536 4.120 0.010 0.000 0.299 118 V C -0.391 175.572 176.094 -0.218 0.000 1.034 118 V CA -0.596 61.598 62.300 -0.177 0.000 0.863 118 V CB 1.556 33.319 31.823 -0.099 0.000 0.999 118 V HN 0.365 nan 8.190 nan 0.000 0.423 122 L N 4.122 125.249 121.223 -0.159 0.000 2.341 122 L HA 0.668 5.014 4.340 0.010 0.000 0.278 122 L C -0.255 176.541 176.870 -0.124 0.000 1.005 122 L CA -0.415 54.320 54.840 -0.176 0.000 0.818 122 L CB 1.946 43.816 42.059 -0.314 0.000 1.259 122 L HN 0.579 nan 8.230 nan 0.000 0.418 123 K N 2.345 122.690 120.400 -0.092 0.000 2.292 123 K HA 0.838 5.164 4.320 0.010 0.000 0.257 123 K C -0.624 175.948 176.600 -0.046 0.000 0.940 123 K CA -0.380 55.870 56.287 -0.063 0.000 0.811 123 K CB 1.966 34.433 32.500 -0.055 0.000 1.120 123 K HN 0.785 nan 8.250 nan 0.000 0.428 124 G N 2.013 110.792 108.800 -0.035 0.000 2.338 124 G HA2 0.009 3.975 3.960 0.010 0.000 0.295 124 G HA3 0.009 3.975 3.960 0.010 0.000 0.295 124 G C -1.589 173.303 174.900 -0.014 0.000 1.461 124 G CA -1.150 43.938 45.100 -0.020 0.000 0.817 124 G HN 0.644 nan 8.290 nan 0.000 0.556 125 N N 0.322 119.019 118.700 -0.006 0.000 2.236 125 N HA 0.046 4.792 4.740 0.010 0.000 0.274 125 N C 1.128 176.637 175.510 -0.002 0.000 1.339 125 N CA 0.880 53.929 53.050 -0.002 0.000 0.845 125 N CB -0.118 38.370 38.487 0.002 0.000 1.091 125 N HN 0.723 nan 8.380 nan 0.000 0.489 126 R N 1.497 121.995 120.500 -0.003 0.000 3.416 126 R HA -0.263 4.083 4.340 0.010 0.000 0.263 126 R C 1.031 177.328 176.300 -0.006 0.000 1.053 126 R CA 0.497 56.596 56.100 -0.001 0.000 0.705 126 R CB -2.188 28.115 30.300 0.004 0.000 1.124 126 R HN 0.658 nan 8.270 nan 0.000 0.444 127 A N 0.176 122.986 122.820 -0.017 0.000 1.948 127 A HA -0.180 4.146 4.320 0.010 0.000 0.220 127 A C 2.085 179.645 177.584 -0.039 0.000 1.177 127 A CA 2.014 54.029 52.037 -0.036 0.000 0.636 127 A CB -0.090 18.877 19.000 -0.054 0.000 0.815 127 A HN 0.224 nan 8.150 nan 0.000 0.449 128 V N -0.158 119.741 119.914 -0.025 0.000 2.270 128 V HA -0.252 3.874 4.120 0.010 0.000 0.245 128 V C 2.415 178.503 176.094 -0.009 0.000 1.043 128 V CA 2.325 64.612 62.300 -0.022 0.000 1.014 128 V CB -0.865 30.952 31.823 -0.010 0.000 0.645 128 V HN 0.699 nan 8.190 nan 0.000 0.447 129 E N -0.025 120.176 120.200 0.002 0.000 2.077 129 E HA -0.196 4.160 4.350 0.010 0.000 0.193 129 E C 2.228 178.842 176.600 0.023 0.000 0.989 129 E CA 1.322 57.730 56.400 0.013 0.000 0.800 129 E CB -0.201 29.508 29.700 0.014 0.000 0.746 129 E HN 0.359 nan 8.360 nan 0.000 0.452 130 I N 1.010 121.593 120.570 0.021 0.000 2.091 130 I HA -0.263 3.913 4.170 0.010 0.000 0.239 130 I C 2.439 178.600 176.117 0.074 0.000 1.061 130 I CA 1.199 62.525 61.300 0.042 0.000 1.317 130 I CB -1.222 36.799 38.000 0.035 0.000 1.031 130 I HN 0.026 nan 8.210 nan 0.000 0.401 131 V N 0.810 120.748 119.914 0.040 0.000 2.287 131 V HA -0.297 3.829 4.120 0.010 0.000 0.248 131 V C 2.695 178.844 176.094 0.092 0.000 1.053 131 V CA 1.858 64.191 62.300 0.056 0.000 1.027 131 V CB -0.798 30.942 31.823 -0.137 0.000 0.646 131 V HN 0.376 nan 8.190 nan 0.000 0.447 132 R N -0.211 120.315 120.500 0.044 0.000 2.091 132 R HA -0.203 4.143 4.340 0.010 0.000 0.238 132 R C 2.491 178.831 176.300 0.067 0.000 1.136 132 R CA 1.800 57.930 56.100 0.050 0.000 0.959 132 R CB -0.352 29.965 30.300 0.028 0.000 0.856 132 R HN 0.473 nan 8.270 nan 0.000 0.437 133 K N 0.483 120.922 120.400 0.065 0.000 2.026 133 K HA -0.155 4.171 4.320 0.010 0.000 0.208 133 K C 1.868 178.517 176.600 0.081 0.000 1.048 133 K CA 1.190 57.515 56.287 0.062 0.000 0.929 133 K CB -0.008 32.523 32.500 0.052 0.000 0.713 133 K HN 0.000 nan 8.250 nan 0.000 0.439 134 L N 0.724 122.020 121.223 0.121 0.000 2.131 134 L HA -0.146 4.200 4.340 0.010 0.000 0.210 134 L C 2.192 179.137 176.870 0.124 0.000 1.092 134 L CA 1.104 56.025 54.840 0.134 0.000 0.759 134 L CB -0.515 41.681 42.059 0.229 0.000 0.903 134 L HN 0.024 nan 8.230 nan 0.000 0.435 135 V N -1.162 118.842 119.914 0.152 0.000 2.407 135 V HA 0.281 4.407 4.120 0.010 0.000 0.245 135 V C 1.241 177.397 176.094 0.103 0.000 1.041 135 V CA 0.935 63.321 62.300 0.144 0.000 1.040 135 V CB -0.732 31.186 31.823 0.159 0.000 0.671 135 V HN 0.623 nan 8.190 nan 0.000 0.455 136 G N 0.375 109.224 108.800 0.082 0.000 2.712 136 G HA2 -0.092 3.874 3.960 0.010 0.000 0.683 136 G HA3 -0.092 3.874 3.960 0.010 0.000 0.683 136 G C -2.756 172.179 174.900 0.058 0.000 1.320 136 G CA -0.479 44.656 45.100 0.059 0.000 0.847 136 G HN 0.285 nan 8.290 nan 0.000 0.553 137 P HA 0.184 nan 4.420 nan 0.000 0.271 137 P C 1.107 178.442 177.300 0.058 0.000 1.244 137 P CA 0.663 63.787 63.100 0.040 0.000 0.793 137 P CB 0.534 32.243 31.700 0.016 0.000 0.984 138 T N 0.054 114.645 114.554 0.062 0.000 2.699 138 T HA -0.075 4.281 4.350 0.010 0.000 0.268 138 T C 0.706 175.465 174.700 0.097 0.000 1.036 138 T CA 1.476 63.626 62.100 0.083 0.000 1.147 138 T CB -0.638 68.272 68.868 0.069 0.000 0.862 138 T HN 0.507 nan 8.240 nan 0.000 0.446 139 S N 2.146 117.899 115.700 0.088 0.000 2.430 139 S HA 0.331 4.807 4.470 0.010 0.000 0.289 139 S C -1.974 172.687 174.600 0.102 0.000 1.143 139 S CA -1.244 57.038 58.200 0.137 0.000 1.067 139 S CB 1.613 64.947 63.200 0.224 0.000 0.964 139 S HN 0.263 nan 8.310 nan 0.000 0.485 140 P HA -0.160 nan 4.420 nan 0.000 0.218 140 P C 1.217 178.570 177.300 0.088 0.000 1.148 140 P CA 1.115 64.279 63.100 0.107 0.000 0.822 140 P CB -0.092 31.688 31.700 0.134 0.000 0.784 141 H N -1.178 117.911 119.070 0.030 0.000 2.457 141 H HA 0.025 4.587 4.556 0.009 0.000 0.294 141 H C 1.115 176.451 175.328 0.014 0.000 1.064 141 H CA 1.630 57.688 56.048 0.018 0.000 1.330 141 H CB -0.643 29.126 29.762 0.012 0.000 1.395 141 H HN 0.057 nan 8.280 nan 0.000 0.541 142 S N -0.445 114.905 115.700 -0.582 0.000 2.593 142 S HA 0.528 5.004 4.470 0.010 0.000 0.236 142 S C 0.749 175.247 174.600 -0.170 0.000 0.991 142 S CA -0.342 57.608 58.200 -0.417 0.000 0.963 142 S CB 0.350 63.260 63.200 -0.484 0.000 0.865 142 S HN 0.634 nan 8.310 nan 0.000 0.488 143 A N 3.142 125.905 122.820 -0.095 0.000 2.409 143 A HA 0.627 4.953 4.320 0.010 0.000 0.262 143 A C -2.534 175.029 177.584 -0.035 0.000 1.113 143 A CA -1.369 50.647 52.037 -0.035 0.000 0.790 143 A CB -0.277 18.727 19.000 0.008 0.000 1.046 143 A HN 0.268 nan 8.150 nan 0.000 0.496 144 P HA 0.276 nan 4.420 nan 0.000 0.272 144 P C -2.582 174.703 177.300 -0.025 0.000 1.223 144 P CA -1.097 61.986 63.100 -0.027 0.000 0.784 144 P CB -0.186 31.502 31.700 -0.019 0.000 0.923 145 P HA 0.104 nan 4.420 nan 0.000 0.265 145 P C 0.976 178.255 177.300 -0.036 0.000 1.193 145 P CA 1.147 64.221 63.100 -0.043 0.000 0.765 145 P CB 0.119 31.793 31.700 -0.044 0.000 0.823 146 G N 1.450 110.222 108.800 -0.046 0.000 2.339 146 G HA2 -0.196 3.770 3.960 0.010 0.000 0.209 146 G HA3 -0.196 3.770 3.960 0.010 0.000 0.209 146 G C 0.361 175.253 174.900 -0.014 0.000 1.015 146 G CA 0.170 45.252 45.100 -0.030 0.000 0.635 146 G HN 0.822 nan 8.290 nan 0.000 0.499 147 T N -0.250 114.302 114.554 -0.003 0.000 2.882 147 T HA 0.673 5.029 4.350 0.010 0.000 0.287 147 T C 1.766 176.495 174.700 0.048 0.000 1.014 147 T CA 0.018 62.134 62.100 0.027 0.000 1.049 147 T CB 1.495 70.385 68.868 0.036 0.000 1.001 147 T HN 0.333 nan 8.240 nan 0.000 0.525 148 I N 0.897 121.520 120.570 0.088 0.000 2.208 148 I HA -0.166 4.010 4.170 0.010 0.000 0.245 148 I C 2.983 179.222 176.117 0.203 0.000 1.097 148 I CA 1.327 62.732 61.300 0.175 0.000 1.363 148 I CB -0.316 37.753 38.000 0.115 0.000 1.051 148 I HN 0.676 nan 8.210 nan 0.000 0.413 149 R N 0.554 121.136 120.500 0.136 0.000 2.115 149 R HA -0.025 4.321 4.340 0.010 0.000 0.226 149 R C 2.337 178.692 176.300 0.091 0.000 1.100 149 R CA 1.284 57.463 56.100 0.132 0.000 0.980 149 R CB -0.575 29.796 30.300 0.118 0.000 0.875 149 R HN 0.435 nan 8.270 nan 0.000 0.445 150 G N 1.070 109.897 108.800 0.044 0.000 2.430 150 G HA2 -0.172 3.794 3.960 0.010 0.000 0.216 150 G HA3 -0.172 3.794 3.960 0.010 0.000 0.216 150 G C 0.875 175.745 174.900 -0.050 0.000 1.146 150 G CA 0.373 45.473 45.100 0.001 0.000 0.793 150 G HN 0.173 nan 8.290 nan 0.000 0.537 151 D N -0.543 119.790 120.400 -0.111 0.000 2.249 151 D HA 0.031 4.677 4.640 0.010 0.000 0.205 151 D C 0.905 176.929 176.300 -0.459 0.000 0.962 151 D CA 0.615 54.416 54.000 -0.331 0.000 0.860 151 D CB 0.066 40.560 40.800 -0.511 0.000 0.955 151 D HN 0.495 nan 8.370 nan 0.000 0.505 152 Y N -0.488 119.824 120.300 0.020 0.000 2.557 152 Y HA 0.297 4.853 4.550 0.010 0.000 0.247 152 Y C 0.527 176.456 175.900 0.049 0.000 1.164 152 Y CA -0.365 57.752 58.100 0.028 0.000 1.218 152 Y CB 1.085 39.558 38.460 0.022 0.000 1.210 152 Y HN -0.249 nan 8.280 nan 0.000 0.529 153 S N 0.567 116.357 115.700 0.149 0.000 2.537 153 S HA 0.486 4.963 4.470 0.010 0.000 0.271 153 S C -0.462 174.199 174.600 0.102 0.000 1.148 153 S CA -0.691 57.593 58.200 0.140 0.000 0.868 153 S CB 0.702 64.003 63.200 0.168 0.000 1.115 153 S HN 0.330 nan 8.310 nan 0.000 0.461 154 I N -0.164 120.463 120.570 0.095 0.000 3.966 154 I HA 0.517 4.693 4.170 0.010 0.000 0.324 154 I C -0.049 176.117 176.117 0.081 0.000 1.517 154 I CA -0.450 60.901 61.300 0.084 0.000 1.117 154 I CB 0.193 38.227 38.000 0.056 0.000 1.190 154 I HN 0.370 nan 8.210 nan 0.000 0.466 155 D N 2.888 123.342 120.400 0.089 0.000 2.362 155 D HA 0.428 5.075 4.640 0.010 0.000 0.242 155 D C -0.033 176.303 176.300 0.061 0.000 1.132 155 D CA 0.601 54.632 54.000 0.052 0.000 0.907 155 D CB 1.274 42.117 40.800 0.070 0.000 1.195 155 D HN 0.507 nan 8.370 nan 0.000 0.429 156 S N 0.984 116.664 115.700 -0.035 0.000 2.579 156 S HA 0.517 4.993 4.470 0.010 0.000 0.272 156 S C -2.402 172.143 174.600 -0.091 0.000 1.141 156 S CA -1.120 57.019 58.200 -0.101 0.000 0.843 156 S CB 2.077 64.967 63.200 -0.517 0.000 1.122 156 S HN 0.183 nan 8.310 nan 0.000 0.468 157 P HA -0.059 nan 4.420 nan 0.000 0.220 157 P C 0.938 178.205 177.300 -0.055 0.000 1.148 157 P CA 1.212 64.290 63.100 -0.037 0.000 0.803 157 P CB -0.119 31.577 31.700 -0.006 0.000 0.782 158 D N -0.012 120.337 120.400 -0.085 0.000 2.084 158 D HA -0.158 4.488 4.640 0.010 0.000 0.194 158 D C 2.063 178.330 176.300 -0.056 0.000 0.990 158 D CA 0.915 54.881 54.000 -0.057 0.000 0.826 158 D CB -1.140 39.612 40.800 -0.080 0.000 0.971 158 D HN 0.142 nan 8.370 nan 0.000 0.453 159 L N 0.824 121.992 121.223 -0.093 0.000 1.989 159 L HA -0.197 4.149 4.340 0.010 0.000 0.211 159 L C 2.755 179.566 176.870 -0.099 0.000 1.071 159 L CA 1.813 56.595 54.840 -0.097 0.000 0.749 159 L CB -0.597 41.391 42.059 -0.119 0.000 0.890 159 L HN 0.080 nan 8.230 nan 0.000 0.431 160 A N -0.241 122.514 122.820 -0.108 0.000 1.892 160 A HA -0.287 4.039 4.320 0.010 0.000 0.218 160 A C 2.427 179.981 177.584 -0.049 0.000 1.188 160 A CA 2.232 54.201 52.037 -0.113 0.000 0.631 160 A CB -0.908 18.035 19.000 -0.094 0.000 0.822 160 A HN 0.593 nan 8.150 nan 0.000 0.447 161 A N -0.725 122.095 122.820 -0.000 0.000 1.845 161 A HA -0.176 4.150 4.320 0.010 0.000 0.215 161 A C 1.895 179.525 177.584 0.077 0.000 1.195 161 A CA 2.143 54.244 52.037 0.106 0.000 0.616 161 A CB -0.730 18.401 19.000 0.218 0.000 0.832 161 A HN 0.476 nan 8.150 nan 0.000 0.443 162 E N 0.099 120.313 120.200 0.023 0.000 2.169 162 E HA -0.203 4.153 4.350 0.010 0.000 0.202 162 E C 1.509 178.095 176.600 -0.024 0.000 1.016 162 E CA 1.794 58.186 56.400 -0.012 0.000 0.817 162 E CB -0.165 29.514 29.700 -0.034 0.000 0.736 162 E HN 0.767 nan 8.360 nan 0.000 0.462 163 E N -1.248 118.928 120.200 -0.041 0.000 2.444 163 E HA 0.190 4.546 4.350 0.010 0.000 0.191 163 E C 0.169 176.744 176.600 -0.042 0.000 1.041 163 E CA 0.228 56.592 56.400 -0.060 0.000 0.883 163 E CB 0.460 30.092 29.700 -0.113 0.000 1.024 163 E HN 0.287 nan 8.360 nan 0.000 0.470 164 G N 3.097 111.895 108.800 -0.004 0.000 2.370 164 G HA2 -0.326 3.640 3.960 0.010 0.000 0.293 164 G HA3 -0.326 3.640 3.960 0.010 0.000 0.293 164 G C -0.031 174.874 174.900 0.007 0.000 0.992 164 G CA 1.223 46.335 45.100 0.019 0.000 1.247 164 G HN 0.397 nan 8.290 nan 0.000 0.505 165 R N -2.339 118.156 120.500 -0.008 0.000 2.728 165 R HA 0.736 5.082 4.340 0.010 0.000 0.274 165 R C 0.046 176.342 176.300 -0.007 0.000 1.030 165 R CA -0.715 55.381 56.100 -0.008 0.000 0.876 165 R CB 0.733 30.991 30.300 -0.070 0.000 1.259 165 R HN 0.901 nan 8.270 nan 0.000 0.468 166 V N -0.574 119.368 119.914 0.046 0.000 3.214 166 V HA 0.479 4.605 4.120 0.010 0.000 0.306 166 V C 0.517 176.640 176.094 0.048 0.000 1.078 166 V CA -0.912 61.429 62.300 0.069 0.000 1.077 166 V CB 1.153 33.076 31.823 0.166 0.000 1.121 166 V HN 0.495 nan 8.190 nan 0.000 0.468 167 V N 1.661 121.624 119.914 0.082 0.000 2.655 167 V HA 0.104 4.230 4.120 0.010 0.000 0.300 167 V C 0.352 176.601 176.094 0.258 0.000 1.044 167 V CA 0.326 62.688 62.300 0.103 0.000 1.095 167 V CB -0.009 31.877 31.823 0.106 0.000 0.952 167 V HN 0.746 nan 8.190 nan 0.000 0.485 168 F N 5.069 124.948 119.950 -0.118 0.000 2.605 168 F HA 0.185 4.718 4.527 0.009 0.000 0.352 168 F C 1.437 177.292 175.800 0.090 0.000 1.236 168 F CA -0.416 57.512 58.000 -0.119 0.000 1.267 168 F CB -0.066 38.829 39.000 -0.174 0.000 1.632 168 F HN 0.702 nan 8.300 nan 0.000 0.639 169 N N 3.347 122.236 118.700 0.314 0.000 2.320 169 N HA 0.198 4.944 4.740 0.010 0.000 0.237 169 N C 0.822 176.466 175.510 0.223 0.000 1.129 169 N CA -0.145 53.051 53.050 0.244 0.000 0.854 169 N CB 0.448 39.063 38.487 0.214 0.000 1.083 169 N HN 0.607 nan 8.380 nan 0.000 0.504 170 L N -2.458 118.901 121.223 0.227 0.000 3.015 170 L HA -0.306 4.040 4.340 0.010 0.000 0.389 170 L C 0.146 177.087 176.870 0.119 0.000 0.737 170 L CA 1.556 56.486 54.840 0.150 0.000 3.213 170 L CB -1.956 40.179 42.059 0.125 0.000 0.600 170 L HN 0.365 nan 8.230 nan 0.000 0.774 171 V N -3.047 116.960 119.914 0.155 0.000 3.159 171 V HA 0.786 4.912 4.120 0.010 0.000 0.308 171 V C -0.788 175.441 176.094 0.226 0.000 1.190 171 V CA -0.554 61.839 62.300 0.155 0.000 1.037 171 V CB 2.024 33.937 31.823 0.150 0.000 1.060 171 V HN 0.310 nan 8.190 nan 0.000 0.437 172 H N 1.872 121.024 119.070 0.137 0.000 2.529 172 H HA 0.889 5.451 4.556 0.009 0.000 0.348 172 H C -0.433 174.989 175.328 0.158 0.000 1.079 172 H CA 0.332 56.496 56.048 0.194 0.000 1.198 172 H CB 1.673 31.598 29.762 0.272 0.000 1.521 172 H HN 1.348 nan 8.280 nan 0.000 0.514 173 A N 3.725 126.275 122.820 -0.449 0.000 2.365 173 A HA 0.516 4.842 4.320 0.010 0.000 0.318 173 A C -0.428 176.876 177.584 -0.467 0.000 1.091 173 A CA -0.812 51.036 52.037 -0.316 0.000 0.763 173 A CB 1.142 20.080 19.000 -0.104 0.000 1.248 173 A HN 0.765 nan 8.150 nan 0.000 0.442 174 S N 1.139 116.722 115.700 -0.196 0.000 2.558 174 S HA 0.139 4.615 4.470 0.010 0.000 0.288 174 S C 0.631 175.196 174.600 -0.059 0.000 1.318 174 S CA 0.561 58.721 58.200 -0.068 0.000 1.056 174 S CB 0.498 63.718 63.200 0.033 0.000 0.853 174 S HN 0.803 nan 8.310 nan 0.000 0.505 175 D N -0.139 120.253 120.400 -0.015 0.000 2.369 175 D HA 0.103 4.749 4.640 0.010 0.000 0.211 175 D C 0.174 176.486 176.300 0.020 0.000 1.077 175 D CA -0.162 53.845 54.000 0.012 0.000 0.842 175 D CB -0.014 40.819 40.800 0.055 0.000 0.947 175 D HN 0.406 nan 8.370 nan 0.000 0.509 176 S N -1.764 113.945 115.700 0.015 0.000 2.565 176 S HA 0.361 4.837 4.470 0.010 0.000 0.274 176 S C -2.610 171.997 174.600 0.012 0.000 1.144 176 S CA -0.916 57.292 58.200 0.014 0.000 0.849 176 S CB 1.819 65.030 63.200 0.019 0.000 1.103 176 S HN -0.251 nan 8.310 nan 0.000 0.455 177 P HA -0.134 nan 4.420 nan 0.000 0.216 177 P C 1.684 178.992 177.300 0.013 0.000 1.153 177 P CA 1.900 65.007 63.100 0.011 0.000 0.858 177 P CB -0.185 31.520 31.700 0.008 0.000 0.789 178 S N -0.277 115.429 115.700 0.009 0.000 2.359 178 S HA -0.234 4.242 4.470 0.010 0.000 0.223 178 S C 2.083 176.683 174.600 0.000 0.000 1.039 178 S CA 1.860 60.063 58.200 0.005 0.000 1.042 178 S CB -0.816 62.386 63.200 0.002 0.000 0.915 178 S HN 0.030 nan 8.310 nan 0.000 0.439 179 E N 0.718 120.916 120.200 -0.004 0.000 2.153 179 E HA 0.014 4.370 4.350 0.010 0.000 0.194 179 E C 2.012 178.620 176.600 0.014 0.000 0.988 179 E CA 1.200 57.589 56.400 -0.020 0.000 0.811 179 E CB -0.536 29.153 29.700 -0.020 0.000 0.746 179 E HN 0.544 nan 8.360 nan 0.000 0.466 180 A N 0.515 123.358 122.820 0.037 0.000 1.877 180 A HA -0.186 4.140 4.320 0.010 0.000 0.216 180 A C 2.328 179.963 177.584 0.086 0.000 1.186 180 A CA 2.334 54.414 52.037 0.072 0.000 0.620 180 A CB -1.300 17.729 19.000 0.049 0.000 0.822 180 A HN 0.400 nan 8.150 nan 0.000 0.443 181 E N -0.132 120.102 120.200 0.056 0.000 2.160 181 E HA -0.230 4.126 4.350 0.010 0.000 0.195 181 E C 2.140 178.785 176.600 0.076 0.000 0.991 181 E CA 1.567 58.004 56.400 0.061 0.000 0.810 181 E CB -0.600 29.122 29.700 0.037 0.000 0.742 181 E HN 0.677 nan 8.360 nan 0.000 0.466 182 R N -0.464 120.068 120.500 0.054 0.000 2.062 182 R HA -0.069 4.277 4.340 0.010 0.000 0.226 182 R C 2.449 178.816 176.300 0.112 0.000 1.125 182 R CA 1.362 57.488 56.100 0.044 0.000 0.966 182 R CB -0.057 30.222 30.300 -0.036 0.000 0.861 182 R HN 0.580 nan 8.270 nan 0.000 0.433 183 E N 0.245 120.527 120.200 0.137 0.000 2.150 183 E HA -0.171 4.185 4.350 0.010 0.000 0.193 183 E C 2.016 178.917 176.600 0.502 0.000 0.985 183 E CA 1.048 57.664 56.400 0.361 0.000 0.814 183 E CB -0.057 29.911 29.700 0.447 0.000 0.752 183 E HN 0.363 nan 8.360 nan 0.000 0.466 184 I N 1.064 121.853 120.570 0.365 0.000 2.142 184 I HA -0.292 3.884 4.170 0.010 0.000 0.240 184 I C 2.808 179.152 176.117 0.379 0.000 1.078 184 I CA 1.125 62.666 61.300 0.400 0.000 1.343 184 I CB -0.297 37.851 38.000 0.248 0.000 1.046 184 I HN 0.042 nan 8.210 nan 0.000 0.405 185 R N 0.846 121.489 120.500 0.238 0.000 2.091 185 R HA -0.257 4.089 4.340 0.010 0.000 0.238 185 R C 2.481 178.846 176.300 0.108 0.000 1.136 185 R CA 1.989 58.183 56.100 0.157 0.000 0.959 185 R CB -0.626 29.730 30.300 0.092 0.000 0.856 185 R HN 0.272 nan 8.270 nan 0.000 0.437 186 F N -0.205 119.731 119.950 -0.023 0.000 2.091 186 F HA -0.255 4.279 4.527 0.012 0.000 0.299 186 F C 1.403 176.990 175.800 -0.356 0.000 1.103 186 F CA 2.106 59.980 58.000 -0.210 0.000 1.228 186 F CB -0.316 38.532 39.000 -0.253 0.000 0.984 186 F HN 0.086 nan 8.300 nan 0.000 0.477 187 W N -1.793 119.464 121.300 -0.071 0.000 2.812 187 W HA 0.196 4.862 4.660 0.011 0.000 0.263 187 W C -0.182 175.865 176.519 -0.787 0.000 1.284 187 W CA -0.263 56.777 57.345 -0.509 0.000 1.430 187 W CB 0.107 29.165 29.460 -0.670 0.000 1.088 187 W HN -0.286 nan 8.180 nan 0.000 0.623 188 F N 0.158 120.204 119.950 0.161 0.000 2.529 188 F HA 0.464 4.997 4.527 0.010 0.000 0.320 188 F C 0.383 176.199 175.800 0.027 0.000 1.118 188 F CA -1.460 56.590 58.000 0.084 0.000 0.915 188 F CB 1.097 40.149 39.000 0.087 0.000 1.161 188 F HN -0.558 nan 8.300 nan 0.000 0.445 189 R N 1.344 121.942 120.500 0.165 0.000 2.774 189 R HA 0.116 4.462 4.340 0.010 0.000 0.269 189 R C 1.297 177.663 176.300 0.109 0.000 1.068 189 R CA -0.232 55.923 56.100 0.091 0.000 1.180 189 R CB 0.275 30.606 30.300 0.050 0.000 1.077 189 R HN 0.535 nan 8.270 nan 0.000 0.513 190 E N 1.666 121.905 120.200 0.064 0.000 2.114 190 E HA -0.253 4.103 4.350 0.010 0.000 0.199 190 E C 1.371 177.994 176.600 0.038 0.000 1.008 190 E CA 1.803 58.231 56.400 0.047 0.000 0.810 190 E CB -0.008 29.708 29.700 0.027 0.000 0.739 190 E HN 0.529 nan 8.360 nan 0.000 0.456 191 E N 0.413 120.636 120.200 0.038 0.000 2.268 191 E HA -0.109 4.247 4.350 0.010 0.000 0.195 191 E C 1.737 178.354 176.600 0.029 0.000 0.995 191 E CA 0.766 57.182 56.400 0.026 0.000 0.836 191 E CB -0.039 29.675 29.700 0.024 0.000 0.763 191 E HN 0.393 nan 8.360 nan 0.000 0.491 192 E N 0.001 120.238 120.200 0.061 0.000 2.385 192 E HA 0.026 4.382 4.350 0.010 0.000 0.194 192 E C -0.205 176.356 176.600 -0.064 0.000 1.013 192 E CA 0.160 56.596 56.400 0.060 0.000 0.866 192 E CB 0.651 30.489 29.700 0.230 0.000 0.832 192 E HN 0.007 nan 8.360 nan 0.000 0.500 193 V N 3.723 123.598 119.914 -0.064 0.000 2.284 193 V HA 0.111 4.237 4.120 0.010 0.000 0.260 193 V C -0.353 175.690 176.094 -0.085 0.000 1.084 193 V CA -0.428 61.785 62.300 -0.144 0.000 0.894 193 V CB -0.299 31.465 31.823 -0.098 0.000 1.119 193 V HN 0.119 nan 8.190 nan 0.000 0.484 194 L N 2.893 124.059 121.223 -0.095 0.000 2.265 194 L HA 0.700 5.046 4.340 0.010 0.000 0.288 194 L C 0.263 177.103 176.870 -0.050 0.000 1.058 194 L CA 0.141 54.946 54.840 -0.058 0.000 0.809 194 L CB 0.212 42.240 42.059 -0.050 0.000 1.179 194 L HN 0.263 nan 8.230 nan 0.000 0.429 195 E N 0.000 120.180 120.200 -0.034 0.000 2.725 195 E HA 0.000 4.356 4.350 0.010 0.000 0.291 195 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 195 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440