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 3mud_1_A DATA FIRST_RESID -1 DATA SEQUENCE SGXERKISRI HLVSEPSITH FLQVSWEKTL ESGFVITLTD GHSAWTGTVS DATA SEQUENCE ESEISQEADD MAMEKGKYVG ELRKALLSGA GPADVYTFNF SKESCYFFFE DATA SEQUENCE KNLKDVSFRL GSFNLEKVEN PAEVIRELIC YCLDTTAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK DATA SEQUENCE NEKSIDDLEE KVAHAKEENL NMHQMLDQTL LELNNM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.547 174.600 -0.088 0.000 1.055 -1 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 -1 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 3 R N 0.556 120.552 120.500 -0.840 0.000 2.764 3 R HA 0.757 5.106 4.340 0.014 0.000 0.270 3 R C -1.695 174.471 176.300 -0.224 0.000 1.014 3 R CA -0.996 54.751 56.100 -0.590 0.000 0.904 3 R CB 1.940 31.913 30.300 -0.545 0.000 1.236 3 R HN 0.284 nan 8.270 nan 0.000 0.466 4 K N 2.103 122.524 120.400 0.035 0.000 2.535 4 K HA 0.476 4.804 4.320 0.014 0.000 0.250 4 K C -1.713 174.897 176.600 0.017 0.000 0.948 4 K CA -0.525 55.822 56.287 0.101 0.000 0.796 4 K CB 1.649 34.282 32.500 0.221 0.000 1.216 4 K HN 0.661 nan 8.250 nan 0.000 0.432 5 I N 3.482 124.063 120.570 0.019 0.000 2.354 5 I HA 0.444 4.623 4.170 0.014 0.000 0.292 5 I C -0.399 175.744 176.117 0.044 0.000 0.989 5 I CA -0.458 60.850 61.300 0.013 0.000 1.188 5 I CB 1.830 39.836 38.000 0.010 0.000 1.342 5 I HN 0.788 nan 8.210 nan 0.000 0.457 6 S N 5.400 121.123 115.700 0.039 0.000 2.588 6 S HA 0.663 5.141 4.470 0.014 0.000 0.275 6 S C -0.719 173.901 174.600 0.032 0.000 1.130 6 S CA -1.191 57.024 58.200 0.025 0.000 0.855 6 S CB 1.944 65.115 63.200 -0.049 0.000 1.116 6 S HN 0.530 nan 8.310 nan 0.000 0.472 7 R N 0.749 121.244 120.500 -0.007 0.000 2.349 7 R HA 0.735 5.084 4.340 0.014 0.000 0.299 7 R C -0.254 175.886 176.300 -0.267 0.000 1.027 7 R CA -0.517 55.492 56.100 -0.153 0.000 0.958 7 R CB 0.932 31.167 30.300 -0.109 0.000 1.047 7 R HN 0.793 nan 8.270 nan 0.000 0.468 8 I N -1.938 118.387 120.570 -0.409 0.000 3.074 8 I HA 0.498 4.676 4.170 0.014 0.000 0.310 8 I C -1.060 174.796 176.117 -0.434 0.000 1.153 8 I CA -1.254 59.794 61.300 -0.421 0.000 0.993 8 I CB 2.434 39.985 38.000 -0.749 0.000 1.237 8 I HN 0.490 nan 8.210 nan 0.000 0.443 9 H N 3.259 122.279 119.070 -0.083 0.000 2.466 9 H HA 0.616 5.179 4.556 0.013 0.000 0.338 9 H C -0.789 174.537 175.328 -0.003 0.000 1.091 9 H CA -0.482 55.556 56.048 -0.017 0.000 1.207 9 H CB 1.850 31.619 29.762 0.011 0.000 1.466 9 H HN 0.414 nan 8.280 nan 0.000 0.493 10 L N 3.137 124.374 121.223 0.022 0.000 2.371 10 L HA 0.052 4.400 4.340 0.014 0.000 0.272 10 L C 1.189 178.055 176.870 -0.007 0.000 1.124 10 L CA -0.458 54.349 54.840 -0.055 0.000 0.816 10 L CB 0.964 42.896 42.059 -0.211 0.000 1.129 10 L HN 0.558 nan 8.230 nan 0.000 0.448 11 V N 1.501 121.382 119.914 -0.055 0.000 2.324 11 V HA -0.303 3.825 4.120 0.014 0.000 0.250 11 V C 2.334 178.409 176.094 -0.031 0.000 1.060 11 V CA 2.480 64.751 62.300 -0.049 0.000 1.042 11 V CB -0.480 31.283 31.823 -0.101 0.000 0.650 11 V HN 1.060 nan 8.190 nan 0.000 0.450 12 S N -0.619 115.052 115.700 -0.047 0.000 2.489 12 S HA -0.017 4.461 4.470 0.014 0.000 0.228 12 S C 0.888 175.494 174.600 0.010 0.000 0.995 12 S CA 0.541 58.728 58.200 -0.021 0.000 0.934 12 S CB -0.159 63.020 63.200 -0.036 0.000 0.771 12 S HN 0.767 nan 8.310 nan 0.000 0.522 13 E N 1.844 122.059 120.200 0.025 0.000 3.568 13 E HA 0.213 4.571 4.350 0.014 0.000 0.213 13 E C -2.191 174.478 176.600 0.115 0.000 1.197 13 E CA -1.791 54.658 56.400 0.083 0.000 1.126 13 E CB 1.335 31.124 29.700 0.148 0.000 1.285 13 E HN 0.361 nan 8.360 nan 0.000 0.418 14 P HA -0.172 nan 4.420 nan 0.000 0.223 14 P C 1.397 178.766 177.300 0.114 0.000 1.151 14 P CA 1.100 64.251 63.100 0.086 0.000 0.787 14 P CB 0.308 32.020 31.700 0.020 0.000 0.788 15 S N -0.564 115.196 115.700 0.100 0.000 2.527 15 S HA 0.066 4.544 4.470 0.014 0.000 0.222 15 S C 1.058 175.729 174.600 0.118 0.000 0.985 15 S CA -0.345 57.906 58.200 0.085 0.000 0.921 15 S CB -1.142 62.090 63.200 0.053 0.000 0.772 15 S HN 0.271 nan 8.310 nan 0.000 0.529 16 I N -2.096 118.564 120.570 0.151 0.000 3.002 16 I HA 0.645 4.823 4.170 0.014 0.000 0.310 16 I C -0.996 175.115 176.117 -0.010 0.000 1.087 16 I CA -0.995 60.348 61.300 0.071 0.000 1.017 16 I CB 2.015 40.014 38.000 -0.001 0.000 1.226 16 I HN -0.272 nan 8.210 nan 0.000 0.443 17 T N 2.044 116.460 114.554 -0.230 0.000 2.767 17 T HA 0.419 4.778 4.350 0.014 0.000 0.288 17 T C -0.538 173.749 174.700 -0.688 0.000 0.963 17 T CA -0.052 61.705 62.100 -0.571 0.000 1.019 17 T CB 0.189 68.726 68.868 -0.553 0.000 0.923 17 T HN 0.508 nan 8.240 nan 0.000 0.468 18 H N 1.016 119.680 119.070 -0.676 0.000 2.544 18 H HA 0.622 5.186 4.556 0.014 0.000 0.342 18 H C -0.740 174.082 175.328 -0.844 0.000 1.185 18 H CA -0.655 55.050 56.048 -0.572 0.000 1.264 18 H CB 0.736 30.343 29.762 -0.259 0.000 1.607 18 H HN 0.468 nan 8.280 nan 0.000 0.550 19 F N 0.666 120.623 119.950 0.011 0.000 2.495 19 F HA 0.372 4.907 4.527 0.013 0.000 0.327 19 F C -0.471 175.277 175.800 -0.087 0.000 1.103 19 F CA -0.680 57.284 58.000 -0.060 0.000 0.949 19 F CB 1.093 40.062 39.000 -0.052 0.000 1.142 19 F HN 0.079 nan 8.300 nan 0.000 0.457 20 L N 2.895 124.120 121.223 0.003 0.000 2.307 20 L HA 0.479 4.827 4.340 0.014 0.000 0.284 20 L C -0.620 176.211 176.870 -0.065 0.000 1.023 20 L CA -0.586 54.188 54.840 -0.110 0.000 0.810 20 L CB 1.878 43.793 42.059 -0.240 0.000 1.231 20 L HN 0.650 nan 8.230 nan 0.000 0.423 21 Q N 3.365 123.115 119.800 -0.082 0.000 2.327 21 Q HA 0.544 4.892 4.340 0.014 0.000 0.270 21 Q C -1.831 174.115 176.000 -0.090 0.000 1.022 21 Q CA -0.558 55.195 55.803 -0.083 0.000 0.773 21 Q CB 2.099 30.782 28.738 -0.091 0.000 1.251 21 Q HN 0.438 nan 8.270 nan 0.000 0.457 22 V N 3.115 122.999 119.914 -0.049 0.000 2.540 22 V HA 0.639 4.767 4.120 0.014 0.000 0.302 22 V C -0.579 175.616 176.094 0.168 0.000 1.035 22 V CA -0.579 61.736 62.300 0.024 0.000 0.873 22 V CB 1.727 33.498 31.823 -0.086 0.000 0.992 22 V HN 0.885 nan 8.190 nan 0.000 0.428 23 S N 3.370 119.186 115.700 0.193 0.000 2.548 23 S HA 0.923 5.401 4.470 0.014 0.000 0.286 23 S C -1.245 173.538 174.600 0.305 0.000 1.098 23 S CA -0.781 57.464 58.200 0.075 0.000 0.930 23 S CB 2.088 65.210 63.200 -0.130 0.000 1.070 23 S HN 1.090 nan 8.310 nan 0.000 0.480 24 W N 0.793 122.085 121.300 -0.013 0.000 2.988 24 W HA 0.804 5.476 4.660 0.020 0.000 0.355 24 W C 0.387 176.910 176.519 0.007 0.000 1.233 24 W CA -0.814 56.548 57.345 0.029 0.000 1.176 24 W CB 0.667 30.155 29.460 0.048 0.000 1.477 24 W HN 0.552 nan 8.180 nan 0.000 0.582 25 E N 0.239 120.546 120.200 0.179 0.000 2.065 25 E HA 0.163 4.522 4.350 0.014 0.000 0.191 25 E C 1.313 177.959 176.600 0.076 0.000 0.960 25 E CA 1.816 58.243 56.400 0.045 0.000 0.824 25 E CB 0.309 30.053 29.700 0.073 0.000 0.793 25 E HN 0.500 nan 8.360 nan 0.000 0.459 26 K N -1.957 118.591 120.400 0.247 0.000 2.585 26 K HA 0.214 4.542 4.320 0.014 0.000 0.198 26 K C -0.118 176.702 176.600 0.366 0.000 1.403 26 K CA 0.535 56.961 56.287 0.231 0.000 1.021 26 K CB 1.262 33.842 32.500 0.134 0.000 1.558 26 K HN 0.018 nan 8.250 nan 0.000 0.524 27 T N -0.481 114.266 114.554 0.321 0.000 2.906 27 T HA 0.260 4.618 4.350 0.014 0.000 0.295 27 T C 0.149 174.874 174.700 0.043 0.000 1.061 27 T CA -0.665 61.518 62.100 0.138 0.000 1.000 27 T CB 1.423 70.331 68.868 0.067 0.000 1.103 27 T HN -0.023 nan 8.240 nan 0.000 0.486 28 L N 2.718 123.766 121.223 -0.292 0.000 2.131 28 L HA 0.153 4.501 4.340 0.014 0.000 0.210 28 L C 2.442 179.361 176.870 0.082 0.000 1.092 28 L CA 1.979 56.681 54.840 -0.230 0.000 0.759 28 L CB -0.677 41.079 42.059 -0.505 0.000 0.903 28 L HN 0.917 nan 8.230 nan 0.000 0.435 29 E N -0.903 119.324 120.200 0.044 0.000 2.118 29 E HA -0.229 4.130 4.350 0.014 0.000 0.195 29 E C 1.854 178.527 176.600 0.120 0.000 0.992 29 E CA 1.280 57.739 56.400 0.098 0.000 0.804 29 E CB -0.028 29.713 29.700 0.069 0.000 0.741 29 E HN 0.606 nan 8.360 nan 0.000 0.458 30 S N -0.695 115.077 115.700 0.120 0.000 2.650 30 S HA 0.299 4.777 4.470 0.014 0.000 0.219 30 S C 0.565 175.230 174.600 0.109 0.000 0.960 30 S CA 0.118 58.383 58.200 0.108 0.000 0.925 30 S CB 0.394 63.657 63.200 0.106 0.000 0.775 30 S HN 0.470 nan 8.310 nan 0.000 0.525 31 G N 0.702 109.586 108.800 0.140 0.000 2.539 31 G HA2 0.304 4.272 3.960 0.014 0.000 0.686 31 G HA3 0.304 4.272 3.960 0.014 0.000 0.686 31 G C -0.969 174.051 174.900 0.200 0.000 1.258 31 G CA -0.644 44.490 45.100 0.057 0.000 0.846 31 G HN 1.151 nan 8.290 nan 0.000 0.647 32 F N -1.997 117.969 119.950 0.027 0.000 2.713 32 F HA 0.792 5.325 4.527 0.011 0.000 0.311 32 F C -0.647 175.125 175.800 -0.046 0.000 1.141 32 F CA -1.600 56.419 58.000 0.032 0.000 0.939 32 F CB 1.262 40.276 39.000 0.025 0.000 1.325 32 F HN 0.574 nan 8.300 nan 0.000 0.453 33 V N 3.009 123.033 119.914 0.184 0.000 2.427 33 V HA 0.522 4.650 4.120 0.014 0.000 0.286 33 V C -0.449 175.697 176.094 0.088 0.000 1.034 33 V CA -0.648 61.677 62.300 0.041 0.000 0.893 33 V CB 1.567 33.391 31.823 0.002 0.000 0.982 33 V HN 0.807 nan 8.190 nan 0.000 0.452 34 I N 3.984 124.532 120.570 -0.037 0.000 2.436 34 I HA 0.617 4.795 4.170 0.014 0.000 0.289 34 I C -0.335 175.692 176.117 -0.150 0.000 1.010 34 I CA 0.277 61.505 61.300 -0.120 0.000 1.098 34 I CB 1.960 39.792 38.000 -0.280 0.000 1.266 34 I HN 0.623 nan 8.210 nan 0.000 0.434 35 T N 7.975 122.449 114.554 -0.133 0.000 2.824 35 T HA 0.495 4.853 4.350 0.014 0.000 0.282 35 T C -0.913 173.726 174.700 -0.102 0.000 0.993 35 T CA -0.359 61.688 62.100 -0.089 0.000 0.967 35 T CB 1.517 70.353 68.868 -0.052 0.000 0.960 35 T HN 0.444 nan 8.240 nan 0.000 0.441 36 L N 3.038 124.224 121.223 -0.062 0.000 2.317 36 L HA 0.828 5.176 4.340 0.014 0.000 0.281 36 L C -0.154 176.877 176.870 0.269 0.000 1.024 36 L CA 0.147 54.982 54.840 -0.008 0.000 0.810 36 L CB 1.910 43.809 42.059 -0.266 0.000 1.240 36 L HN 0.681 nan 8.230 nan 0.000 0.427 37 T N 1.376 116.110 114.554 0.301 0.000 2.916 37 T HA 0.422 4.780 4.350 0.014 0.000 0.305 37 T C -0.511 174.404 174.700 0.358 0.000 1.119 37 T CA -0.293 62.025 62.100 0.362 0.000 1.008 37 T CB 1.123 70.107 68.868 0.193 0.000 1.129 37 T HN 0.754 nan 8.240 nan 0.000 0.480 38 D N 1.397 121.990 120.400 0.321 0.000 2.402 38 D HA 0.279 4.928 4.640 0.014 0.000 0.216 38 D C 1.408 177.777 176.300 0.114 0.000 1.128 38 D CA 0.466 54.475 54.000 0.014 0.000 0.833 38 D CB -0.232 40.597 40.800 0.048 0.000 0.971 38 D HN 1.078 nan 8.370 nan 0.000 0.503 39 G N -0.047 108.868 108.800 0.192 0.000 2.159 39 G HA2 -0.367 3.601 3.960 0.014 0.000 0.256 39 G HA3 -0.367 3.601 3.960 0.014 0.000 0.256 39 G C 0.682 175.685 174.900 0.171 0.000 0.977 39 G CA 0.786 45.980 45.100 0.157 0.000 0.652 39 G HN 0.572 nan 8.290 nan 0.000 0.531 40 H N -0.661 118.425 119.070 0.027 0.000 2.006 40 H HA 0.476 5.040 4.556 0.013 0.000 0.189 40 H C 1.374 176.657 175.328 -0.076 0.000 0.887 40 H CA 1.324 57.367 56.048 -0.008 0.000 0.958 40 H CB 0.398 30.172 29.762 0.020 0.000 1.163 40 H HN 0.321 nan 8.280 nan 0.000 0.364 41 S N -0.106 115.516 115.700 -0.130 0.000 2.722 41 S HA 0.821 5.299 4.470 0.014 0.000 0.292 41 S C -0.746 173.533 174.600 -0.535 0.000 1.135 41 S CA -0.156 57.757 58.200 -0.479 0.000 1.003 41 S CB 1.856 64.615 63.200 -0.736 0.000 1.067 41 S HN 0.537 nan 8.310 nan 0.000 0.546 42 A N 1.207 123.611 122.820 -0.693 0.000 2.449 42 A HA 0.735 5.063 4.320 0.014 0.000 0.302 42 A C -1.791 175.510 177.584 -0.473 0.000 1.048 42 A CA -0.731 51.066 52.037 -0.399 0.000 0.708 42 A CB 1.197 20.099 19.000 -0.164 0.000 1.274 42 A HN 0.781 nan 8.150 nan 0.000 0.410 43 W N 1.369 122.668 121.300 -0.002 0.000 2.683 43 W HA 0.545 5.213 4.660 0.014 0.000 0.329 43 W C -0.907 175.580 176.519 -0.053 0.000 1.037 43 W CA -0.387 56.969 57.345 0.018 0.000 1.232 43 W CB 2.558 32.056 29.460 0.062 0.000 1.390 43 W HN 0.640 nan 8.180 nan 0.000 0.465 44 T N 1.624 116.278 114.554 0.167 0.000 2.876 44 T HA 0.720 5.078 4.350 0.014 0.000 0.289 44 T C -0.067 174.671 174.700 0.064 0.000 1.014 44 T CA -0.394 61.741 62.100 0.058 0.000 0.986 44 T CB 2.309 71.185 68.868 0.012 0.000 1.021 44 T HN 0.556 nan 8.240 nan 0.000 0.458 45 G N 0.794 109.591 108.800 -0.006 0.000 2.672 45 G HA2 0.641 4.609 3.960 0.014 0.000 0.292 45 G HA3 0.641 4.609 3.960 0.014 0.000 0.292 45 G C -1.258 173.581 174.900 -0.102 0.000 1.375 45 G CA -0.588 44.505 45.100 -0.013 0.000 0.890 45 G HN 0.624 nan 8.290 nan 0.000 0.476 46 T N 0.401 114.895 114.554 -0.100 0.000 2.812 46 T HA 0.548 4.907 4.350 0.014 0.000 0.282 46 T C -0.431 174.131 174.700 -0.231 0.000 0.990 46 T CA -0.303 61.700 62.100 -0.163 0.000 0.960 46 T CB 1.648 70.465 68.868 -0.085 0.000 0.948 46 T HN 0.409 nan 8.240 nan 0.000 0.438 47 V N 3.607 123.241 119.914 -0.468 0.000 2.459 47 V HA 0.591 4.719 4.120 0.014 0.000 0.295 47 V C 0.505 176.384 176.094 -0.358 0.000 1.029 47 V CA -0.903 61.098 62.300 -0.499 0.000 0.874 47 V CB 1.634 32.825 31.823 -1.054 0.000 0.985 47 V HN 1.047 nan 8.190 nan 0.000 0.438 48 S N 2.223 117.831 115.700 -0.153 0.000 2.646 48 S HA 0.327 4.806 4.470 0.014 0.000 0.276 48 S C 0.989 175.575 174.600 -0.023 0.000 1.222 48 S CA -0.160 57.998 58.200 -0.071 0.000 1.014 48 S CB 1.599 64.786 63.200 -0.022 0.000 0.991 48 S HN 0.844 nan 8.310 nan 0.000 0.533 49 E N 1.152 121.360 120.200 0.012 0.000 2.097 49 E HA -0.208 4.150 4.350 0.014 0.000 0.196 49 E C 1.966 178.602 176.600 0.061 0.000 1.000 49 E CA 1.605 58.037 56.400 0.052 0.000 0.804 49 E CB -0.399 29.332 29.700 0.052 0.000 0.740 49 E HN 0.727 nan 8.360 nan 0.000 0.454 50 S N -0.181 115.544 115.700 0.042 0.000 2.368 50 S HA -0.201 4.277 4.470 0.014 0.000 0.225 50 S C 1.776 176.407 174.600 0.051 0.000 1.030 50 S CA 1.568 59.793 58.200 0.042 0.000 0.999 50 S CB -0.252 62.965 63.200 0.030 0.000 0.844 50 S HN 0.358 nan 8.310 nan 0.000 0.459 51 E N 0.349 120.583 120.200 0.056 0.000 2.110 51 E HA -0.077 4.281 4.350 0.014 0.000 0.193 51 E C 2.004 178.679 176.600 0.125 0.000 0.988 51 E CA 1.472 57.920 56.400 0.079 0.000 0.804 51 E CB -0.233 29.516 29.700 0.081 0.000 0.745 51 E HN 0.588 nan 8.360 nan 0.000 0.458 52 I N 0.657 121.325 120.570 0.163 0.000 2.179 52 I HA -0.274 3.904 4.170 0.014 0.000 0.242 52 I C 2.350 178.588 176.117 0.202 0.000 1.088 52 I CA 0.888 62.361 61.300 0.289 0.000 1.357 52 I CB -0.158 38.029 38.000 0.311 0.000 1.051 52 I HN -0.001 nan 8.210 nan 0.000 0.409 53 S N -0.041 115.732 115.700 0.121 0.000 2.368 53 S HA -0.254 4.224 4.470 0.014 0.000 0.225 53 S C 1.907 176.508 174.600 0.001 0.000 1.030 53 S CA 1.286 59.524 58.200 0.063 0.000 0.999 53 S CB -0.283 62.949 63.200 0.054 0.000 0.844 53 S HN 0.371 nan 8.310 nan 0.000 0.459 54 Q N 1.524 121.328 119.800 0.007 0.000 2.084 54 Q HA -0.123 4.225 4.340 0.014 0.000 0.202 54 Q C 1.961 177.916 176.000 -0.075 0.000 0.978 54 Q CA 1.812 57.603 55.803 -0.020 0.000 0.844 54 Q CB -0.434 28.307 28.738 0.005 0.000 0.898 54 Q HN 0.499 nan 8.270 nan 0.000 0.426 55 E N -0.531 119.609 120.200 -0.100 0.000 2.031 55 E HA -0.146 4.212 4.350 0.014 0.000 0.193 55 E C 1.760 178.071 176.600 -0.481 0.000 0.994 55 E CA 1.560 57.814 56.400 -0.242 0.000 0.800 55 E CB -0.528 29.057 29.700 -0.191 0.000 0.752 55 E HN 0.421 nan 8.360 nan 0.000 0.447 56 A N 0.495 122.946 122.820 -0.615 0.000 1.917 56 A HA -0.274 4.054 4.320 0.014 0.000 0.219 56 A C 2.089 179.534 177.584 -0.233 0.000 1.182 56 A CA 2.183 53.912 52.037 -0.514 0.000 0.633 56 A CB -0.981 17.905 19.000 -0.189 0.000 0.819 56 A HN 0.425 nan 8.150 nan 0.000 0.448 57 D N -0.407 119.903 120.400 -0.151 0.000 2.097 57 D HA -0.142 4.507 4.640 0.014 0.000 0.195 57 D C 1.326 177.567 176.300 -0.099 0.000 0.989 57 D CA 1.510 55.455 54.000 -0.092 0.000 0.827 57 D CB -0.144 40.621 40.800 -0.058 0.000 0.966 57 D HN 0.361 nan 8.370 nan 0.000 0.456 58 D N -0.525 119.808 120.400 -0.112 0.000 2.178 58 D HA -0.107 4.541 4.640 0.014 0.000 0.201 58 D C 1.747 177.985 176.300 -0.104 0.000 0.980 58 D CA 0.813 54.758 54.000 -0.093 0.000 0.842 58 D CB -0.185 40.565 40.800 -0.082 0.000 0.948 58 D HN 0.440 nan 8.370 nan 0.000 0.472 59 M N -0.368 119.146 119.600 -0.143 0.000 2.561 59 M HA 0.288 4.776 4.480 0.014 0.000 0.238 59 M C 0.803 177.021 176.300 -0.137 0.000 1.131 59 M CA 0.126 55.341 55.300 -0.142 0.000 1.046 59 M CB 0.334 32.842 32.600 -0.154 0.000 1.532 59 M HN -0.096 nan 8.290 nan 0.000 0.497 60 A N 1.759 124.512 122.820 -0.112 0.000 2.704 60 A HA -0.205 4.123 4.320 0.014 0.000 0.299 60 A C 0.135 177.672 177.584 -0.079 0.000 1.507 60 A CA 0.884 52.870 52.037 -0.086 0.000 0.776 60 A CB -1.773 17.180 19.000 -0.078 0.000 1.027 60 A HN 0.714 nan 8.150 nan 0.000 0.475 61 M N 0.431 119.985 119.600 -0.077 0.000 2.364 61 M HA 0.396 4.884 4.480 0.014 0.000 0.334 61 M C 0.357 176.666 176.300 0.015 0.000 1.107 61 M CA -0.551 54.736 55.300 -0.023 0.000 0.988 61 M CB 0.939 33.552 32.600 0.021 0.000 1.673 61 M HN 0.451 nan 8.290 nan 0.000 0.441 62 E N 3.389 123.612 120.200 0.037 0.000 2.529 62 E HA -0.105 4.253 4.350 0.014 0.000 0.259 62 E C 0.217 176.874 176.600 0.096 0.000 0.966 62 E CA 0.382 56.813 56.400 0.051 0.000 0.937 62 E CB 1.148 30.875 29.700 0.045 0.000 0.923 62 E HN 0.745 nan 8.360 nan 0.000 0.468 63 K N 4.288 124.741 120.400 0.088 0.000 2.020 63 K HA -0.162 4.167 4.320 0.014 0.000 0.212 63 K C 1.765 178.454 176.600 0.149 0.000 1.050 63 K CA 2.263 58.627 56.287 0.128 0.000 0.929 63 K CB -0.899 31.656 32.500 0.092 0.000 0.714 63 K HN 0.605 nan 8.250 nan 0.000 0.443 64 G N 0.566 109.425 108.800 0.098 0.000 2.440 64 G HA2 -0.326 3.643 3.960 0.014 0.000 0.218 64 G HA3 -0.326 3.643 3.960 0.014 0.000 0.218 64 G C 1.569 176.518 174.900 0.082 0.000 1.154 64 G CA 1.184 46.330 45.100 0.077 0.000 0.767 64 G HN 0.456 nan 8.290 nan 0.000 0.552 65 K N -0.792 119.669 120.400 0.101 0.000 2.026 65 K HA -0.171 4.157 4.320 0.014 0.000 0.208 65 K C 2.198 178.891 176.600 0.156 0.000 1.048 65 K CA 1.319 57.674 56.287 0.113 0.000 0.929 65 K CB -0.385 32.182 32.500 0.112 0.000 0.713 65 K HN 0.336 nan 8.250 nan 0.000 0.439 66 Y N 1.077 121.422 120.300 0.075 0.000 2.145 66 Y HA -0.206 4.346 4.550 0.003 0.000 0.286 66 Y C 1.840 177.799 175.900 0.098 0.000 1.145 66 Y CA 1.365 59.526 58.100 0.100 0.000 1.148 66 Y CB -0.346 38.171 38.460 0.094 0.000 0.981 66 Y HN -0.150 nan 8.280 nan 0.000 0.507 67 V N 0.172 120.082 119.914 -0.006 0.000 2.332 67 V HA -0.295 3.833 4.120 0.014 0.000 0.248 67 V C 2.630 178.645 176.094 -0.132 0.000 1.055 67 V CA 1.933 64.176 62.300 -0.096 0.000 1.038 67 V CB -1.618 30.207 31.823 0.003 0.000 0.651 67 V HN 0.630 nan 8.190 nan 0.000 0.450 68 G N -0.518 108.248 108.800 -0.056 0.000 2.440 68 G HA2 -0.231 3.737 3.960 0.014 0.000 0.218 68 G HA3 -0.231 3.737 3.960 0.014 0.000 0.218 68 G C 1.489 176.358 174.900 -0.051 0.000 1.154 68 G CA 0.702 45.776 45.100 -0.042 0.000 0.767 68 G HN 0.476 nan 8.290 nan 0.000 0.552 69 E N 0.401 120.580 120.200 -0.035 0.000 2.077 69 E HA -0.049 4.309 4.350 0.014 0.000 0.193 69 E C 2.715 179.223 176.600 -0.154 0.000 0.989 69 E CA 0.466 56.861 56.400 -0.008 0.000 0.800 69 E CB -0.328 29.429 29.700 0.095 0.000 0.746 69 E HN 0.446 nan 8.360 nan 0.000 0.452 70 L N 0.358 121.425 121.223 -0.260 0.000 2.046 70 L HA -0.169 4.179 4.340 0.014 0.000 0.208 70 L C 2.711 179.389 176.870 -0.320 0.000 1.077 70 L CA 1.135 55.821 54.840 -0.256 0.000 0.747 70 L CB -0.379 41.513 42.059 -0.279 0.000 0.896 70 L HN 0.065 nan 8.230 nan 0.000 0.432 71 R N 0.243 120.564 120.500 -0.297 0.000 2.083 71 R HA -0.179 4.169 4.340 0.014 0.000 0.237 71 R C 2.345 178.507 176.300 -0.230 0.000 1.137 71 R CA 1.426 57.343 56.100 -0.305 0.000 0.951 71 R CB -0.255 29.900 30.300 -0.241 0.000 0.851 71 R HN 0.389 nan 8.270 nan 0.000 0.434 72 K N 0.131 120.436 120.400 -0.158 0.000 2.025 72 K HA -0.063 4.265 4.320 0.014 0.000 0.207 72 K C 2.190 178.677 176.600 -0.188 0.000 1.049 72 K CA 1.328 57.573 56.287 -0.069 0.000 0.933 72 K CB -0.123 32.438 32.500 0.102 0.000 0.714 72 K HN 0.134 nan 8.250 nan 0.000 0.438 73 A N 1.176 123.672 122.820 -0.541 0.000 1.898 73 A HA -0.071 4.257 4.320 0.014 0.000 0.216 73 A C 2.014 179.424 177.584 -0.290 0.000 1.181 73 A CA 1.216 52.802 52.037 -0.752 0.000 0.620 73 A CB -0.351 18.054 19.000 -0.993 0.000 0.819 73 A HN 0.154 nan 8.150 nan 0.000 0.442 74 L N -1.327 119.686 121.223 -0.349 0.000 2.463 74 L HA 0.220 4.569 4.340 0.014 0.000 0.219 74 L C 0.968 177.666 176.870 -0.287 0.000 1.088 74 L CA 0.189 54.819 54.840 -0.351 0.000 0.849 74 L CB 0.039 41.814 42.059 -0.475 0.000 1.012 74 L HN 0.244 nan 8.230 nan 0.000 0.468 75 L N -1.241 119.833 121.223 -0.249 0.000 2.965 75 L HA 0.242 4.590 4.340 0.014 0.000 0.254 75 L C 0.740 177.562 176.870 -0.081 0.000 1.220 75 L CA -0.196 54.543 54.840 -0.167 0.000 1.023 75 L CB 0.411 42.338 42.059 -0.220 0.000 1.355 75 L HN 0.081 nan 8.230 nan 0.000 0.545 76 S N 1.168 116.829 115.700 -0.065 0.000 3.628 76 S HA -0.170 4.308 4.470 0.014 0.000 0.373 76 S C 0.958 175.572 174.600 0.022 0.000 0.968 76 S CA 0.659 58.859 58.200 -0.001 0.000 1.215 76 S CB -0.960 62.242 63.200 0.003 0.000 0.912 76 S HN 0.786 nan 8.310 nan 0.000 0.495 77 G N -0.016 108.799 108.800 0.025 0.000 3.863 77 G HA2 0.545 4.513 3.960 0.014 0.000 0.290 77 G HA3 0.545 4.513 3.960 0.014 0.000 0.290 77 G C 0.188 175.143 174.900 0.093 0.000 1.018 77 G CA 0.528 45.651 45.100 0.038 0.000 0.824 77 G HN 1.136 nan 8.290 nan 0.000 0.507 78 A N 0.455 123.371 122.820 0.161 0.000 2.546 78 A HA 0.588 4.917 4.320 0.014 0.000 0.243 78 A C 1.119 178.770 177.584 0.111 0.000 1.063 78 A CA 0.604 52.775 52.037 0.223 0.000 0.757 78 A CB 0.294 19.462 19.000 0.280 0.000 0.991 78 A HN 0.575 nan 8.150 nan 0.000 0.503 79 G N 1.764 110.615 108.800 0.086 0.000 2.543 79 G HA2 0.477 4.445 3.960 0.014 0.000 0.290 79 G HA3 0.477 4.445 3.960 0.014 0.000 0.290 79 G C -1.442 173.469 174.900 0.018 0.000 1.310 79 G CA -0.907 44.220 45.100 0.046 0.000 1.025 79 G HN 0.453 nan 8.290 nan 0.000 0.502 80 P HA -0.062 nan 4.420 nan 0.000 0.216 80 P C 1.568 178.855 177.300 -0.022 0.000 1.150 80 P CA 1.928 65.027 63.100 -0.002 0.000 0.837 80 P CB 0.190 31.892 31.700 0.003 0.000 0.786 81 A N -1.302 121.503 122.820 -0.025 0.000 2.251 81 A HA 0.032 4.360 4.320 0.014 0.000 0.209 81 A C 0.317 177.840 177.584 -0.100 0.000 1.187 81 A CA 0.293 52.303 52.037 -0.044 0.000 0.823 81 A CB -0.541 18.447 19.000 -0.020 0.000 0.846 81 A HN 0.054 nan 8.150 nan 0.000 0.486 82 D N 0.760 121.079 120.400 -0.134 0.000 2.412 82 D HA 0.398 5.046 4.640 0.014 0.000 0.224 82 D C -0.972 175.024 176.300 -0.507 0.000 1.093 82 D CA 0.157 53.955 54.000 -0.337 0.000 0.850 82 D CB 1.714 42.400 40.800 -0.191 0.000 1.046 82 D HN -0.047 nan 8.370 nan 0.000 0.507 83 V N 3.705 123.250 119.914 -0.615 0.000 2.350 83 V HA 0.262 4.391 4.120 0.014 0.000 0.285 83 V C -0.837 174.913 176.094 -0.574 0.000 1.014 83 V CA -0.787 61.248 62.300 -0.441 0.000 0.831 83 V CB 0.365 32.053 31.823 -0.223 0.000 1.000 83 V HN 0.311 nan 8.190 nan 0.000 0.433 84 Y N 2.219 122.460 120.300 -0.100 0.000 2.377 84 Y HA 0.680 5.235 4.550 0.009 0.000 0.339 84 Y C 0.799 176.476 175.900 -0.372 0.000 1.011 84 Y CA -0.929 57.003 58.100 -0.280 0.000 1.093 84 Y CB 2.088 40.347 38.460 -0.335 0.000 1.201 84 Y HN 0.667 nan 8.280 nan 0.000 0.455 85 T N -0.084 114.268 114.554 -0.336 0.000 2.856 85 T HA 0.769 5.127 4.350 0.014 0.000 0.283 85 T C -1.030 173.334 174.700 -0.561 0.000 1.008 85 T CA -0.790 61.130 62.100 -0.301 0.000 0.997 85 T CB 0.898 69.667 68.868 -0.164 0.000 0.992 85 T HN 0.263 nan 8.240 nan 0.000 0.454 86 F N 1.393 121.244 119.950 -0.165 0.000 2.495 86 F HA 0.562 5.098 4.527 0.014 0.000 0.327 86 F C 0.565 176.021 175.800 -0.574 0.000 1.103 86 F CA -0.969 56.815 58.000 -0.361 0.000 0.949 86 F CB 1.996 40.874 39.000 -0.204 0.000 1.142 86 F HN 0.535 nan 8.300 nan 0.000 0.457 87 N N 2.542 120.739 118.700 -0.838 0.000 2.249 87 N HA 0.473 5.221 4.740 0.014 0.000 0.296 87 N C -2.000 173.067 175.510 -0.738 0.000 1.051 87 N CA -0.439 52.096 53.050 -0.859 0.000 0.815 87 N CB 3.002 40.553 38.487 -1.560 0.000 1.487 87 N HN 0.475 nan 8.380 nan 0.000 0.475 88 F N 1.151 120.791 119.950 -0.518 0.000 2.588 88 F HA 0.288 4.823 4.527 0.013 0.000 0.318 88 F C -0.566 175.119 175.800 -0.192 0.000 1.155 88 F CA -0.706 57.111 58.000 -0.305 0.000 0.967 88 F CB 1.646 40.520 39.000 -0.211 0.000 1.236 88 F HN 0.270 nan 8.300 nan 0.000 0.455 89 S N 4.902 120.208 115.700 -0.655 0.000 2.438 89 S HA 0.348 4.826 4.470 0.014 0.000 0.293 89 S C 0.606 174.606 174.600 -0.999 0.000 1.141 89 S CA -0.495 57.369 58.200 -0.560 0.000 1.080 89 S CB 0.892 63.954 63.200 -0.230 0.000 0.978 89 S HN 0.801 nan 8.310 nan 0.000 0.479 90 K N 3.035 123.065 120.400 -0.617 0.000 2.525 90 K HA 0.063 4.391 4.320 0.014 0.000 0.192 90 K C 1.389 177.927 176.600 -0.103 0.000 1.029 90 K CA 0.641 56.686 56.287 -0.402 0.000 1.029 90 K CB 0.241 32.699 32.500 -0.071 0.000 0.814 90 K HN 0.689 nan 8.250 nan 0.000 0.503 91 E N 0.048 120.174 120.200 -0.124 0.000 2.045 91 E HA -0.089 4.269 4.350 0.014 0.000 0.190 91 E C 1.890 178.478 176.600 -0.020 0.000 0.968 91 E CA 1.389 57.773 56.400 -0.025 0.000 0.813 91 E CB 0.082 29.770 29.700 -0.021 0.000 0.780 91 E HN 0.219 nan 8.360 nan 0.000 0.455 92 S N -0.090 115.571 115.700 -0.065 0.000 2.501 92 S HA 0.008 4.486 4.470 0.014 0.000 0.220 92 S C 1.269 175.883 174.600 0.024 0.000 0.997 92 S CA 0.254 58.452 58.200 -0.004 0.000 0.919 92 S CB -0.160 63.047 63.200 0.011 0.000 0.778 92 S HN 0.386 nan 8.310 nan 0.000 0.523 93 C N 0.290 119.501 119.300 -0.147 0.000 4.358 93 C HA -0.196 4.272 4.460 0.014 0.000 0.287 93 C C 0.024 175.136 174.990 0.204 0.000 1.414 93 C CA 0.313 59.274 59.018 -0.096 0.000 1.949 93 C CB -3.300 24.603 27.740 0.272 0.000 1.274 93 C HN 0.813 nan 8.230 nan 0.000 0.793 94 Y N 0.725 121.009 120.300 -0.026 0.000 2.365 94 Y HA 0.561 5.119 4.550 0.013 0.000 0.340 94 Y C -0.167 175.948 175.900 0.359 0.000 1.016 94 Y CA -0.915 57.300 58.100 0.192 0.000 1.196 94 Y CB 0.144 38.672 38.460 0.114 0.000 1.167 94 Y HN 0.318 nan 8.280 nan 0.000 0.509 95 F N 9.268 129.222 119.950 0.007 0.000 2.436 95 F HA 0.590 5.124 4.527 0.012 0.000 0.340 95 F C -1.491 174.111 175.800 -0.330 0.000 1.113 95 F CA -1.079 56.965 58.000 0.073 0.000 1.022 95 F CB 0.593 39.796 39.000 0.338 0.000 1.128 95 F HN 0.408 nan 8.300 nan 0.000 0.466 96 F N 5.378 124.901 119.950 -0.712 0.000 2.631 96 F HA 0.775 5.309 4.527 0.012 0.000 0.308 96 F C -2.215 173.375 175.800 -0.350 0.000 1.097 96 F CA -1.646 56.050 58.000 -0.506 0.000 0.952 96 F CB 1.337 40.032 39.000 -0.508 0.000 1.307 96 F HN 0.365 nan 8.300 nan 0.000 0.450 97 F N -0.528 119.257 119.950 -0.275 0.000 2.588 97 F HA 0.840 5.375 4.527 0.012 0.000 0.310 97 F C -1.367 174.314 175.800 -0.199 0.000 1.082 97 F CA -1.175 56.588 58.000 -0.394 0.000 0.929 97 F CB 1.845 40.589 39.000 -0.428 0.000 1.254 97 F HN 0.661 nan 8.300 nan 0.000 0.455 98 E N 1.355 121.442 120.200 -0.190 0.000 2.312 98 E HA 0.365 4.723 4.350 0.014 0.000 0.267 98 E C -1.574 174.896 176.600 -0.218 0.000 0.894 98 E CA -1.366 54.897 56.400 -0.228 0.000 0.773 98 E CB 3.012 32.636 29.700 -0.127 0.000 1.241 98 E HN 0.644 nan 8.360 nan 0.000 0.432 99 K N 1.931 122.063 120.400 -0.447 0.000 2.156 99 K HA 0.260 4.588 4.320 0.014 0.000 0.271 99 K C -0.827 175.542 176.600 -0.386 0.000 0.995 99 K CA -0.472 55.556 56.287 -0.432 0.000 0.890 99 K CB 0.701 32.840 32.500 -0.601 0.000 1.073 99 K HN 0.400 nan 8.250 nan 0.000 0.454 100 N N 5.405 123.941 118.700 -0.274 0.000 2.424 100 N HA 0.271 5.019 4.740 0.014 0.000 0.271 100 N C -0.574 174.871 175.510 -0.110 0.000 0.985 100 N CA -0.360 52.595 53.050 -0.159 0.000 0.921 100 N CB 1.311 39.718 38.487 -0.132 0.000 1.149 100 N HN 0.395 nan 8.380 nan 0.000 0.492 101 L N 0.838 122.039 121.223 -0.037 0.000 2.491 101 L HA 0.372 4.720 4.340 0.014 0.000 0.264 101 L C 2.030 178.896 176.870 -0.006 0.000 1.053 101 L CA -0.837 54.002 54.840 -0.001 0.000 0.858 101 L CB 0.588 42.687 42.059 0.066 0.000 1.519 101 L HN 0.422 nan 8.230 nan 0.000 0.508 102 K N 0.261 120.662 120.400 0.002 0.000 2.001 102 K HA -0.237 4.092 4.320 0.014 0.000 0.223 102 K C 0.876 177.474 176.600 -0.002 0.000 1.055 102 K CA 2.599 58.885 56.287 -0.002 0.000 0.965 102 K CB -0.044 32.457 32.500 0.002 0.000 0.730 102 K HN 0.636 nan 8.250 nan 0.000 0.449 103 D N -0.548 119.855 120.400 0.005 0.000 2.454 103 D HA 0.038 4.686 4.640 0.014 0.000 0.214 103 D C 0.415 176.720 176.300 0.009 0.000 1.088 103 D CA 0.365 54.368 54.000 0.004 0.000 0.855 103 D CB 0.923 41.726 40.800 0.005 0.000 1.025 103 D HN 0.180 nan 8.370 nan 0.000 0.502 104 V N -2.087 117.839 119.914 0.020 0.000 3.141 104 V HA 0.811 4.939 4.120 0.014 0.000 0.312 104 V C -0.418 175.702 176.094 0.042 0.000 1.157 104 V CA -0.693 61.626 62.300 0.033 0.000 1.041 104 V CB 2.204 34.054 31.823 0.046 0.000 1.071 104 V HN -0.183 nan 8.190 nan 0.000 0.441 105 S N 0.906 116.636 115.700 0.050 0.000 2.599 105 S HA 0.946 5.424 4.470 0.014 0.000 0.294 105 S C -1.027 173.646 174.600 0.121 0.000 1.094 105 S CA -0.417 57.797 58.200 0.024 0.000 0.931 105 S CB 1.663 64.847 63.200 -0.027 0.000 1.093 105 S HN 1.331 nan 8.310 nan 0.000 0.488 106 F N -0.398 119.548 119.950 -0.006 0.000 2.588 106 F HA 0.654 5.193 4.527 0.020 0.000 0.310 106 F C -0.538 175.249 175.800 -0.020 0.000 1.082 106 F CA -1.198 56.794 58.000 -0.012 0.000 0.929 106 F CB 1.130 40.124 39.000 -0.009 0.000 1.254 106 F HN 0.453 nan 8.300 nan 0.000 0.455 107 R N 2.805 123.364 120.500 0.098 0.000 2.401 107 R HA 0.290 4.638 4.340 0.014 0.000 0.299 107 R C -0.080 176.200 176.300 -0.033 0.000 1.064 107 R CA -0.219 55.856 56.100 -0.043 0.000 1.000 107 R CB 0.927 31.215 30.300 -0.020 0.000 0.973 107 R HN 0.982 nan 8.270 nan 0.000 0.438 108 L N 3.088 124.109 121.223 -0.336 0.000 2.470 108 L HA 0.395 4.743 4.340 0.014 0.000 0.219 108 L C 0.385 177.019 176.870 -0.394 0.000 1.071 108 L CA 1.011 55.708 54.840 -0.237 0.000 0.850 108 L CB 0.756 42.638 42.059 -0.295 0.000 1.040 108 L HN 0.793 nan 8.230 nan 0.000 0.475 109 G N -2.109 106.084 108.800 -1.012 0.000 2.601 109 G HA2 0.537 4.505 3.960 0.014 0.000 0.291 109 G HA3 0.537 4.505 3.960 0.014 0.000 0.291 109 G C -1.653 172.872 174.900 -0.625 0.000 1.456 109 G CA -0.341 44.360 45.100 -0.666 0.000 0.804 109 G HN -0.132 nan 8.290 nan 0.000 0.499 110 S N -0.722 114.709 115.700 -0.449 0.000 2.546 110 S HA 0.799 5.277 4.470 0.014 0.000 0.272 110 S C -1.399 173.025 174.600 -0.293 0.000 1.140 110 S CA -0.514 57.490 58.200 -0.327 0.000 0.920 110 S CB 1.112 64.339 63.200 0.045 0.000 1.083 110 S HN 0.546 nan 8.310 nan 0.000 0.476 111 F N 0.966 121.106 119.950 0.316 0.000 2.588 111 F HA 0.505 5.039 4.527 0.012 0.000 0.310 111 F C -0.058 175.937 175.800 0.325 0.000 1.082 111 F CA -1.217 56.956 58.000 0.289 0.000 0.929 111 F CB 1.440 40.581 39.000 0.235 0.000 1.254 111 F HN 0.302 nan 8.300 nan 0.000 0.455 112 N N 2.803 121.795 118.700 0.487 0.000 2.419 112 N HA 0.475 5.223 4.740 0.014 0.000 0.264 112 N C -1.198 174.539 175.510 0.378 0.000 1.031 112 N CA -0.253 53.052 53.050 0.426 0.000 0.951 112 N CB 1.405 40.084 38.487 0.320 0.000 1.101 112 N HN 0.525 nan 8.380 nan 0.000 0.488 113 L N 2.133 123.627 121.223 0.452 0.000 2.324 113 L HA 0.352 4.700 4.340 0.014 0.000 0.274 113 L C 0.379 177.532 176.870 0.471 0.000 1.012 113 L CA -0.636 54.433 54.840 0.381 0.000 0.859 113 L CB 1.152 43.394 42.059 0.306 0.000 1.224 113 L HN 0.253 nan 8.230 nan 0.000 0.429 114 E N 2.983 123.381 120.200 0.330 0.000 2.376 114 E HA 0.061 4.419 4.350 0.014 0.000 0.266 114 E C -0.235 176.546 176.600 0.301 0.000 1.009 114 E CA -0.184 56.399 56.400 0.304 0.000 0.902 114 E CB 1.215 31.020 29.700 0.174 0.000 0.972 114 E HN 0.309 nan 8.360 nan 0.000 0.439 115 K N 2.686 123.269 120.400 0.305 0.000 2.447 115 K HA 0.019 4.347 4.320 0.014 0.000 0.281 115 K C -0.100 176.455 176.600 -0.076 0.000 1.031 115 K CA -0.345 55.919 56.287 -0.039 0.000 1.019 115 K CB 0.412 32.888 32.500 -0.040 0.000 0.918 115 K HN 0.369 nan 8.250 nan 0.000 0.476 116 V N 1.490 121.303 119.914 -0.168 0.000 2.834 116 V HA 0.168 4.296 4.120 0.014 0.000 0.301 116 V C 0.789 176.807 176.094 -0.125 0.000 1.066 116 V CA -0.277 61.955 62.300 -0.113 0.000 1.052 116 V CB 1.601 33.356 31.823 -0.113 0.000 1.021 116 V HN 0.795 nan 8.190 nan 0.000 0.480 117 E N 2.300 122.451 120.200 -0.082 0.000 2.435 117 E HA -0.025 4.333 4.350 0.014 0.000 0.195 117 E C 0.463 177.011 176.600 -0.087 0.000 1.029 117 E CA 0.776 57.130 56.400 -0.076 0.000 0.865 117 E CB -0.172 29.501 29.700 -0.046 0.000 0.833 117 E HN 0.993 nan 8.360 nan 0.000 0.510 118 N N 0.337 118.981 118.700 -0.094 0.000 2.699 118 N HA 0.091 4.839 4.740 0.014 0.000 0.317 118 N C -2.068 173.373 175.510 -0.114 0.000 1.661 118 N CA -1.472 51.523 53.050 -0.091 0.000 0.979 118 N CB 0.757 39.203 38.487 -0.068 0.000 1.329 118 N HN -0.107 nan 8.380 nan 0.000 0.497 119 P HA -0.114 nan 4.420 nan 0.000 0.216 119 P C 1.344 178.559 177.300 -0.141 0.000 1.153 119 P CA 1.447 64.437 63.100 -0.183 0.000 0.848 119 P CB 0.233 31.771 31.700 -0.270 0.000 0.787 120 A N 0.601 123.344 122.820 -0.130 0.000 1.902 120 A HA -0.228 4.101 4.320 0.014 0.000 0.217 120 A C 2.424 179.966 177.584 -0.069 0.000 1.181 120 A CA 1.938 53.921 52.037 -0.090 0.000 0.623 120 A CB -1.501 17.453 19.000 -0.076 0.000 0.818 120 A HN 0.253 nan 8.150 nan 0.000 0.443 121 E N -0.223 119.936 120.200 -0.068 0.000 2.077 121 E HA -0.146 4.212 4.350 0.014 0.000 0.193 121 E C 1.863 178.428 176.600 -0.059 0.000 0.989 121 E CA 1.510 57.876 56.400 -0.057 0.000 0.800 121 E CB -0.142 29.526 29.700 -0.052 0.000 0.746 121 E HN 0.324 nan 8.360 nan 0.000 0.452 122 V N 1.055 120.926 119.914 -0.071 0.000 2.343 122 V HA -0.264 3.864 4.120 0.014 0.000 0.247 122 V C 2.356 178.410 176.094 -0.066 0.000 1.051 122 V CA 1.698 63.956 62.300 -0.071 0.000 1.036 122 V CB -0.374 31.401 31.823 -0.081 0.000 0.654 122 V HN 0.326 nan 8.190 nan 0.000 0.451 123 I N -0.606 119.924 120.570 -0.067 0.000 2.226 123 I HA -0.226 3.952 4.170 0.014 0.000 0.245 123 I C 2.747 178.830 176.117 -0.058 0.000 1.100 123 I CA 1.565 62.828 61.300 -0.062 0.000 1.374 123 I CB -0.393 37.577 38.000 -0.051 0.000 1.057 123 I HN 0.181 nan 8.210 nan 0.000 0.413 124 R N 0.114 120.584 120.500 -0.049 0.000 2.096 124 R HA -0.177 4.171 4.340 0.014 0.000 0.235 124 R C 2.279 178.559 176.300 -0.034 0.000 1.127 124 R CA 1.153 57.228 56.100 -0.041 0.000 0.968 124 R CB -0.346 29.932 30.300 -0.035 0.000 0.861 124 R HN 0.341 nan 8.270 nan 0.000 0.440 125 E N 1.439 121.618 120.200 -0.035 0.000 2.106 125 E HA -0.165 4.193 4.350 0.014 0.000 0.192 125 E C 1.954 178.550 176.600 -0.006 0.000 0.984 125 E CA 0.823 57.210 56.400 -0.022 0.000 0.806 125 E CB -0.058 29.621 29.700 -0.035 0.000 0.750 125 E HN 0.287 nan 8.360 nan 0.000 0.458 126 L N 0.426 121.629 121.223 -0.034 0.000 2.046 126 L HA -0.154 4.194 4.340 0.014 0.000 0.208 126 L C 2.467 179.335 176.870 -0.003 0.000 1.077 126 L CA 1.095 55.915 54.840 -0.032 0.000 0.747 126 L CB -0.163 41.845 42.059 -0.086 0.000 0.896 126 L HN 0.107 nan 8.230 nan 0.000 0.432 127 I N -1.190 119.356 120.570 -0.041 0.000 2.252 127 I HA -0.333 3.845 4.170 0.014 0.000 0.245 127 I C 2.627 178.727 176.117 -0.027 0.000 1.102 127 I CA 1.046 62.315 61.300 -0.051 0.000 1.385 127 I CB -0.470 37.492 38.000 -0.064 0.000 1.064 127 I HN 0.403 nan 8.210 nan 0.000 0.414 128 C N 0.068 119.361 119.300 -0.011 0.000 2.398 128 C HA -0.259 4.209 4.460 0.014 0.000 0.276 128 C C 2.828 177.815 174.990 -0.005 0.000 1.222 128 C CA 1.010 60.020 59.018 -0.012 0.000 1.746 128 C CB -1.044 26.695 27.740 -0.003 0.000 2.039 128 C HN 0.537 nan 8.230 nan 0.000 0.470 129 Y N 0.728 120.984 120.300 -0.074 0.000 2.165 129 Y HA -0.261 4.297 4.550 0.014 0.000 0.286 129 Y C 2.562 178.418 175.900 -0.075 0.000 1.155 129 Y CA 1.846 59.900 58.100 -0.076 0.000 1.164 129 Y CB -0.666 37.744 38.460 -0.084 0.000 0.978 129 Y HN 0.382 nan 8.280 nan 0.000 0.513 130 C N 0.172 119.443 119.300 -0.048 0.000 2.429 130 C HA -0.168 4.300 4.460 0.014 0.000 0.277 130 C C 2.791 177.678 174.990 -0.171 0.000 1.262 130 C CA 1.200 60.144 59.018 -0.124 0.000 1.733 130 C CB -1.445 26.259 27.740 -0.059 0.000 2.010 130 C HN 0.594 nan 8.230 nan 0.000 0.483 131 L N 0.518 121.664 121.223 -0.129 0.000 2.072 131 L HA -0.109 4.239 4.340 0.014 0.000 0.205 131 L C 2.287 179.073 176.870 -0.141 0.000 1.079 131 L CA 1.364 56.137 54.840 -0.112 0.000 0.752 131 L CB -0.809 41.204 42.059 -0.077 0.000 0.906 131 L HN 0.306 nan 8.230 nan 0.000 0.436 132 D N -0.357 119.935 120.400 -0.178 0.000 2.117 132 D HA -0.142 4.506 4.640 0.014 0.000 0.197 132 D C 2.173 178.320 176.300 -0.254 0.000 0.987 132 D CA 1.573 55.456 54.000 -0.194 0.000 0.829 132 D CB -0.218 40.468 40.800 -0.189 0.000 0.961 132 D HN 0.229 nan 8.370 nan 0.000 0.460 133 T N 0.297 114.613 114.554 -0.397 0.000 2.746 133 T HA -0.117 4.241 4.350 0.014 0.000 0.267 133 T C 2.017 176.596 174.700 -0.201 0.000 1.039 133 T CA 1.698 63.578 62.100 -0.368 0.000 1.142 133 T CB -0.485 68.081 68.868 -0.503 0.000 0.866 133 T HN 0.152 nan 8.240 nan 0.000 0.444 134 T N 2.114 116.569 114.554 -0.166 0.000 2.746 134 T HA 0.152 4.510 4.350 0.014 0.000 0.267 134 T C 1.372 176.019 174.700 -0.089 0.000 1.039 134 T CA 0.819 62.855 62.100 -0.106 0.000 1.142 134 T CB -0.460 68.356 68.868 -0.087 0.000 0.866 134 T HN 0.539 nan 8.240 nan 0.000 0.444 249 N N 1.989 120.647 118.700 -0.069 0.000 2.166 249 N HA -0.115 4.633 4.740 0.014 0.000 0.186 249 N C 1.131 176.617 175.510 -0.040 0.000 1.019 249 N CA 1.510 54.529 53.050 -0.051 0.000 0.856 249 N CB 0.022 38.478 38.487 -0.052 0.000 0.993 249 N HN 0.362 nan 8.380 nan 0.000 0.426 250 E N 0.496 120.670 120.200 -0.042 0.000 2.072 250 E HA -0.167 4.191 4.350 0.014 0.000 0.191 250 E C 1.796 178.378 176.600 -0.029 0.000 0.985 250 E CA 0.938 57.318 56.400 -0.033 0.000 0.801 250 E CB 0.029 29.709 29.700 -0.035 0.000 0.750 250 E HN 0.189 nan 8.360 nan 0.000 0.452 251 K N 0.762 121.142 120.400 -0.034 0.000 2.057 251 K HA -0.089 4.239 4.320 0.014 0.000 0.207 251 K C 2.143 178.727 176.600 -0.026 0.000 1.049 251 K CA 1.516 57.785 56.287 -0.029 0.000 0.931 251 K CB -0.138 32.342 32.500 -0.033 0.000 0.714 251 K HN -0.112 nan 8.250 nan 0.000 0.440 252 S N 0.363 116.046 115.700 -0.028 0.000 2.368 252 S HA -0.073 4.406 4.470 0.014 0.000 0.225 252 S C 1.825 176.414 174.600 -0.017 0.000 1.030 252 S CA 1.417 59.603 58.200 -0.023 0.000 0.999 252 S CB -0.301 62.885 63.200 -0.024 0.000 0.844 252 S HN 0.284 nan 8.310 nan 0.000 0.459 253 I N 1.554 122.114 120.570 -0.017 0.000 2.226 253 I HA -0.193 3.985 4.170 0.014 0.000 0.245 253 I C 1.959 178.070 176.117 -0.010 0.000 1.100 253 I CA 1.094 62.387 61.300 -0.012 0.000 1.374 253 I CB -0.354 37.639 38.000 -0.013 0.000 1.057 253 I HN 0.183 nan 8.210 nan 0.000 0.413 254 D N 0.852 121.244 120.400 -0.012 0.000 2.097 254 D HA -0.173 4.476 4.640 0.014 0.000 0.197 254 D C 1.755 178.051 176.300 -0.008 0.000 0.984 254 D CA 1.263 55.257 54.000 -0.009 0.000 0.826 254 D CB -0.419 40.374 40.800 -0.012 0.000 0.973 254 D HN 0.272 nan 8.370 nan 0.000 0.460 255 D N 0.317 120.710 120.400 -0.012 0.000 2.123 255 D HA -0.102 4.546 4.640 0.014 0.000 0.196 255 D C 2.330 178.624 176.300 -0.010 0.000 0.992 255 D CA 0.449 54.441 54.000 -0.013 0.000 0.833 255 D CB -0.344 40.445 40.800 -0.019 0.000 0.954 255 D HN 0.220 nan 8.370 nan 0.000 0.455 256 L N 0.569 121.787 121.223 -0.007 0.000 2.056 256 L HA -0.112 4.236 4.340 0.014 0.000 0.207 256 L C 2.344 179.217 176.870 0.005 0.000 1.078 256 L CA 1.042 55.881 54.840 -0.002 0.000 0.749 256 L CB -0.269 41.789 42.059 -0.002 0.000 0.901 256 L HN -0.020 nan 8.230 nan 0.000 0.433 257 E N 0.036 120.239 120.200 0.005 0.000 2.118 257 E HA -0.293 4.065 4.350 0.014 0.000 0.195 257 E C 2.005 178.616 176.600 0.018 0.000 0.992 257 E CA 1.604 58.010 56.400 0.009 0.000 0.804 257 E CB -0.005 29.698 29.700 0.005 0.000 0.741 257 E HN 0.590 nan 8.360 nan 0.000 0.458 258 E N 1.121 121.331 120.200 0.017 0.000 2.208 258 E HA -0.154 4.204 4.350 0.014 0.000 0.193 258 E C 1.736 178.366 176.600 0.050 0.000 0.988 258 E CA 0.821 57.240 56.400 0.031 0.000 0.828 258 E CB 0.048 29.760 29.700 0.020 0.000 0.763 258 E HN 0.042 nan 8.360 nan 0.000 0.478 259 K N 0.559 120.975 120.400 0.027 0.000 2.057 259 K HA -0.070 4.258 4.320 0.014 0.000 0.206 259 K C 2.126 178.766 176.600 0.067 0.000 1.050 259 K CA 1.331 57.637 56.287 0.032 0.000 0.935 259 K CB 0.025 32.526 32.500 0.002 0.000 0.715 259 K HN 0.019 nan 8.250 nan 0.000 0.439 260 V N 1.250 121.192 119.914 0.046 0.000 2.343 260 V HA -0.271 3.858 4.120 0.014 0.000 0.247 260 V C 2.293 178.418 176.094 0.052 0.000 1.051 260 V CA 2.115 64.441 62.300 0.043 0.000 1.036 260 V CB -0.640 31.199 31.823 0.026 0.000 0.654 260 V HN 0.366 nan 8.190 nan 0.000 0.451 261 A N -1.109 121.745 122.820 0.057 0.000 1.897 261 A HA -0.241 4.087 4.320 0.014 0.000 0.215 261 A C 2.262 179.883 177.584 0.062 0.000 1.181 261 A CA 1.657 53.723 52.037 0.048 0.000 0.620 261 A CB -0.822 18.203 19.000 0.041 0.000 0.821 261 A HN 0.668 nan 8.150 nan 0.000 0.443 262 H N 0.201 119.274 119.070 0.004 0.000 2.321 262 H HA -0.085 4.480 4.556 0.014 0.000 0.300 262 H C 2.257 177.590 175.328 0.008 0.000 1.087 262 H CA 1.847 57.898 56.048 0.005 0.000 1.319 262 H CB -0.152 29.612 29.762 0.003 0.000 1.379 262 H HN 0.404 nan 8.280 nan 0.000 0.501 263 A N 1.106 124.014 122.820 0.147 0.000 1.929 263 A HA -0.120 4.208 4.320 0.014 0.000 0.216 263 A C 2.505 180.104 177.584 0.025 0.000 1.176 263 A CA 1.382 53.473 52.037 0.091 0.000 0.628 263 A CB -0.456 18.599 19.000 0.092 0.000 0.816 263 A HN 0.423 nan 8.150 nan 0.000 0.444 264 K N -0.382 120.031 120.400 0.021 0.000 2.063 264 K HA -0.246 4.082 4.320 0.014 0.000 0.208 264 K C 2.022 178.614 176.600 -0.013 0.000 1.048 264 K CA 1.906 58.198 56.287 0.008 0.000 0.928 264 K CB -0.098 32.407 32.500 0.008 0.000 0.713 264 K HN 0.440 nan 8.250 nan 0.000 0.442 265 E N 0.911 121.081 120.200 -0.050 0.000 2.107 265 E HA -0.184 4.174 4.350 0.014 0.000 0.191 265 E C 1.768 178.312 176.600 -0.093 0.000 0.982 265 E CA 1.411 57.765 56.400 -0.076 0.000 0.809 265 E CB -0.002 29.631 29.700 -0.112 0.000 0.756 265 E HN 0.383 nan 8.360 nan 0.000 0.459 266 E N -0.075 120.043 120.200 -0.137 0.000 2.085 266 E HA -0.286 4.072 4.350 0.014 0.000 0.194 266 E C 1.891 178.475 176.600 -0.027 0.000 0.994 266 E CA 1.468 57.807 56.400 -0.102 0.000 0.801 266 E CB -0.235 29.412 29.700 -0.089 0.000 0.743 266 E HN 0.269 nan 8.360 nan 0.000 0.453 267 N N -0.189 118.516 118.700 0.009 0.000 2.084 267 N HA -0.187 4.561 4.740 0.014 0.000 0.190 267 N C 1.918 177.510 175.510 0.137 0.000 1.030 267 N CA 1.157 54.252 53.050 0.075 0.000 0.849 267 N CB -0.211 38.332 38.487 0.093 0.000 1.012 267 N HN 0.168 nan 8.380 nan 0.000 0.423 268 L N 1.236 122.507 121.223 0.080 0.000 2.013 268 L HA -0.180 4.168 4.340 0.014 0.000 0.212 268 L C 1.526 178.439 176.870 0.072 0.000 1.073 268 L CA 1.778 56.664 54.840 0.077 0.000 0.753 268 L CB -1.107 40.963 42.059 0.019 0.000 0.890 268 L HN 0.268 nan 8.230 nan 0.000 0.432 269 N N -0.611 118.101 118.700 0.020 0.000 2.094 269 N HA -0.229 4.520 4.740 0.014 0.000 0.191 269 N C 1.870 177.379 175.510 -0.002 0.000 1.023 269 N CA 2.066 55.116 53.050 0.001 0.000 0.857 269 N CB -0.405 38.066 38.487 -0.027 0.000 1.013 269 N HN 0.451 nan 8.380 nan 0.000 0.426 270 M N -0.102 119.486 119.600 -0.020 0.000 2.117 270 M HA -0.147 4.341 4.480 0.014 0.000 0.262 270 M C 1.865 178.099 176.300 -0.109 0.000 1.065 270 M CA 1.298 56.548 55.300 -0.082 0.000 1.114 270 M CB -0.361 32.158 32.600 -0.136 0.000 1.361 270 M HN 0.270 nan 8.290 nan 0.000 0.408 271 H N -0.103 118.959 119.070 -0.012 0.000 2.389 271 H HA -0.107 4.457 4.556 0.013 0.000 0.299 271 H C 2.040 177.362 175.328 -0.010 0.000 1.081 271 H CA 1.442 57.484 56.048 -0.010 0.000 1.345 271 H CB -0.218 29.538 29.762 -0.009 0.000 1.393 271 H HN 0.537 nan 8.280 nan 0.000 0.520 272 Q N -0.180 119.680 119.800 0.102 0.000 2.084 272 Q HA -0.137 4.211 4.340 0.014 0.000 0.202 272 Q C 2.507 178.522 176.000 0.025 0.000 0.978 272 Q CA 1.053 56.886 55.803 0.050 0.000 0.844 272 Q CB -0.007 28.749 28.738 0.030 0.000 0.898 272 Q HN 0.294 nan 8.270 nan 0.000 0.426 273 M N 0.731 120.336 119.600 0.008 0.000 2.086 273 M HA -0.170 4.318 4.480 0.014 0.000 0.261 273 M C 1.889 178.184 176.300 -0.007 0.000 1.067 273 M CA 1.621 56.917 55.300 -0.007 0.000 1.116 273 M CB -0.365 32.222 32.600 -0.021 0.000 1.348 273 M HN 0.274 nan 8.290 nan 0.000 0.407 274 L N 0.117 121.332 121.223 -0.014 0.000 2.017 274 L HA -0.258 4.090 4.340 0.014 0.000 0.208 274 L C 2.115 178.993 176.870 0.013 0.000 1.073 274 L CA 1.441 56.276 54.840 -0.009 0.000 0.745 274 L CB -1.089 40.954 42.059 -0.026 0.000 0.894 274 L HN 0.242 nan 8.230 nan 0.000 0.432 275 D N -0.480 119.938 120.400 0.030 0.000 2.117 275 D HA -0.224 4.424 4.640 0.014 0.000 0.197 275 D C 2.164 178.473 176.300 0.016 0.000 0.987 275 D CA 1.115 55.132 54.000 0.028 0.000 0.829 275 D CB -0.108 40.714 40.800 0.036 0.000 0.961 275 D HN 0.241 nan 8.370 nan 0.000 0.460 276 Q N 0.298 120.105 119.800 0.012 0.000 2.119 276 Q HA -0.081 4.267 4.340 0.014 0.000 0.201 276 Q C 1.869 177.872 176.000 0.004 0.000 0.972 276 Q CA 1.674 57.481 55.803 0.007 0.000 0.847 276 Q CB -0.419 28.322 28.738 0.005 0.000 0.903 276 Q HN 0.117 nan 8.270 nan 0.000 0.433 277 T N 0.955 115.510 114.554 0.002 0.000 2.674 277 T HA -0.141 4.217 4.350 0.014 0.000 0.265 277 T C 1.551 176.252 174.700 0.001 0.000 1.039 277 T CA 1.274 63.374 62.100 -0.001 0.000 1.150 277 T CB -0.442 68.424 68.868 -0.004 0.000 0.864 277 T HN 0.252 nan 8.240 nan 0.000 0.427 278 L N 1.254 122.479 121.223 0.004 0.000 2.012 278 L HA -0.004 4.344 4.340 0.014 0.000 0.210 278 L C 2.204 179.077 176.870 0.005 0.000 1.073 278 L CA 1.466 56.309 54.840 0.005 0.000 0.748 278 L CB -0.937 41.127 42.059 0.009 0.000 0.891 278 L HN 0.228 nan 8.230 nan 0.000 0.431 279 L N -0.506 120.720 121.223 0.005 0.000 1.990 279 L HA -0.282 4.066 4.340 0.014 0.000 0.213 279 L C 2.480 179.352 176.870 0.003 0.000 1.072 279 L CA 2.255 57.098 54.840 0.004 0.000 0.755 279 L CB -0.550 41.511 42.059 0.005 0.000 0.889 279 L HN 0.489 nan 8.230 nan 0.000 0.432 280 E N -0.375 119.826 120.200 0.002 0.000 2.072 280 E HA -0.223 4.135 4.350 0.014 0.000 0.191 280 E C 2.317 178.917 176.600 0.001 0.000 0.985 280 E CA 0.930 57.330 56.400 0.001 0.000 0.801 280 E CB -0.107 29.593 29.700 0.000 0.000 0.750 280 E HN 0.506 nan 8.360 nan 0.000 0.452 281 L N 1.388 122.612 121.223 0.001 0.000 2.079 281 L HA -0.195 4.153 4.340 0.014 0.000 0.210 281 L C 1.931 178.801 176.870 0.001 0.000 1.081 281 L CA 0.786 55.627 54.840 0.001 0.000 0.752 281 L CB -0.385 41.674 42.059 0.001 0.000 0.896 281 L HN 0.112 nan 8.230 nan 0.000 0.433 282 N N -0.048 118.653 118.700 0.002 0.000 2.512 282 N HA -0.103 4.645 4.740 0.014 0.000 0.183 282 N C 1.022 176.533 175.510 0.001 0.000 1.073 282 N CA 0.694 53.745 53.050 0.002 0.000 0.911 282 N CB -0.228 38.261 38.487 0.002 0.000 0.964 282 N HN 0.349 nan 8.380 nan 0.000 0.447 283 N N 0.175 118.875 118.700 0.001 0.000 2.236 283 N HA 0.101 4.849 4.740 0.014 0.000 0.196 283 N C 0.524 176.035 175.510 0.000 0.000 1.114 283 N CA 0.073 53.123 53.050 0.001 0.000 0.859 283 N CB 0.470 38.958 38.487 0.001 0.000 0.982 283 N HN 0.442 nan 8.380 nan 0.000 0.493 284 M N 0.000 119.600 119.600 0.000 0.000 2.572 284 M HA 0.000 4.488 4.480 0.014 0.000 0.227 284 M CA 0.000 55.300 55.300 0.000 0.000 0.988 284 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 284 M HN 0.000 nan 8.290 nan 0.000 0.411