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 2htm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDTWKVGPVE LKSRLILGSG KYEDFGVMRE AIAAAKAEVV TVSVRRVXXX DATA SEQUENCE XXXXXGLLEA LEGVRLLPNT AGARTAEEAV RLARLGRLLT GERWVKLEVI DATA SEQUENCE PDPTYLLPDP LETLKAAERL IEEDFLVLPY MGPDLVLAKR LAALGTATVM DATA SEQUENCE PLAAPIGSGW GVRTRALLEL FAREKASLPP VVVDAGLGLP SHAAEVMELG DATA SEQUENCE LDAVLVNTAI AEAQDPPAMA EAFRLAVEAG RKAYLAGPMR P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 D N 3.040 123.499 120.400 0.098 0.000 3.110 2 D HA 0.355 4.992 4.640 -0.005 0.000 0.254 2 D C -0.300 176.113 176.300 0.189 0.000 1.283 2 D CA 0.490 54.564 54.000 0.124 0.000 0.944 2 D CB 0.534 41.397 40.800 0.106 0.000 1.066 2 D HN 0.498 nan 8.370 nan 0.000 0.496 3 T N -1.456 113.214 114.554 0.194 0.000 2.928 3 T HA 0.633 4.980 4.350 -0.005 0.000 0.284 3 T C 0.035 174.947 174.700 0.355 0.000 1.008 3 T CA -1.034 61.225 62.100 0.264 0.000 1.057 3 T CB 1.257 70.203 68.868 0.130 0.000 1.018 3 T HN 0.207 nan 8.240 nan 0.000 0.493 4 W N -0.129 121.206 121.300 0.058 0.000 2.882 4 W HA 0.696 5.354 4.660 -0.004 0.000 0.345 4 W C -1.390 175.170 176.519 0.069 0.000 1.125 4 W CA -1.609 55.773 57.345 0.061 0.000 1.167 4 W CB 0.902 30.398 29.460 0.059 0.000 1.431 4 W HN 0.624 nan 8.180 nan 0.000 0.543 5 K N 1.782 122.215 120.400 0.056 0.000 2.358 5 K HA 0.430 4.747 4.320 -0.005 0.000 0.260 5 K C -0.866 175.698 176.600 -0.060 0.000 0.956 5 K CA -1.002 55.228 56.287 -0.096 0.000 0.834 5 K CB 2.750 35.247 32.500 -0.004 0.000 1.102 5 K HN 0.250 nan 8.250 nan 0.000 0.431 6 V N 3.940 123.754 119.914 -0.167 0.000 2.299 6 V HA 0.202 4.319 4.120 -0.005 0.000 0.255 6 V C 1.035 177.176 176.094 0.078 0.000 1.100 6 V CA 0.508 62.812 62.300 0.007 0.000 0.938 6 V CB -0.389 31.457 31.823 0.038 0.000 1.139 6 V HN 1.157 nan 8.190 nan 0.000 0.490 7 G N 7.580 116.425 108.800 0.076 0.000 2.565 7 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.295 7 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.295 7 G C -1.205 173.706 174.900 0.018 0.000 1.165 7 G CA 0.301 45.437 45.100 0.060 0.000 0.977 7 G HN 0.594 nan 8.290 nan 0.000 0.546 8 P HA 0.350 nan 4.420 nan 0.000 0.255 8 P C 0.272 177.530 177.300 -0.070 0.000 1.248 8 P CA 0.382 63.460 63.100 -0.037 0.000 0.807 8 P CB 0.291 31.962 31.700 -0.050 0.000 1.150 9 V N 0.948 120.816 119.914 -0.077 0.000 2.407 9 V HA 0.233 4.350 4.120 -0.005 0.000 0.278 9 V C 0.478 176.485 176.094 -0.144 0.000 1.037 9 V CA -0.630 61.597 62.300 -0.121 0.000 0.900 9 V CB 1.413 33.154 31.823 -0.138 0.000 0.983 9 V HN -0.007 nan 8.190 nan 0.000 0.459 10 E N 4.756 124.872 120.200 -0.140 0.000 2.081 10 E HA 0.535 4.883 4.350 -0.005 0.000 0.281 10 E C -1.105 175.377 176.600 -0.196 0.000 0.986 10 E CA -0.422 55.880 56.400 -0.164 0.000 0.796 10 E CB 0.829 30.478 29.700 -0.085 0.000 1.085 10 E HN 0.596 nan 8.360 nan 0.000 0.398 11 L N 3.785 124.774 121.223 -0.389 0.000 2.358 11 L HA 0.443 4.780 4.340 -0.005 0.000 0.268 11 L C 0.844 177.659 176.870 -0.093 0.000 1.032 11 L CA -0.706 53.957 54.840 -0.294 0.000 0.805 11 L CB 1.118 42.879 42.059 -0.497 0.000 1.253 11 L HN 0.409 nan 8.230 nan 0.000 0.452 12 K N 0.322 120.790 120.400 0.114 0.000 2.267 12 K HA 0.126 4.443 4.320 -0.005 0.000 0.213 12 K C 0.827 177.652 176.600 0.374 0.000 1.060 12 K CA 0.309 56.735 56.287 0.231 0.000 0.935 12 K CB 0.109 32.691 32.500 0.137 0.000 1.096 12 K HN 0.470 nan 8.250 nan 0.000 0.468 13 S N 0.720 116.595 115.700 0.291 0.000 2.549 13 S HA 0.070 4.538 4.470 -0.005 0.000 0.286 13 S C 0.503 175.349 174.600 0.411 0.000 1.314 13 S CA -0.105 58.257 58.200 0.270 0.000 1.062 13 S CB 0.362 63.674 63.200 0.188 0.000 0.865 13 S HN 0.342 nan 8.310 nan 0.000 0.498 14 R N 2.092 122.710 120.500 0.197 0.000 2.334 14 R HA 0.218 4.555 4.340 -0.005 0.000 0.216 14 R C -0.186 176.129 176.300 0.025 0.000 0.905 14 R CA -0.145 55.945 56.100 -0.017 0.000 1.064 14 R CB 0.073 30.211 30.300 -0.271 0.000 1.046 14 R HN 0.475 nan 8.270 nan 0.000 0.508 15 L N 1.735 123.023 121.223 0.107 0.000 2.288 15 L HA 0.369 4.706 4.340 -0.005 0.000 0.283 15 L C -0.694 176.232 176.870 0.092 0.000 1.072 15 L CA -0.126 54.765 54.840 0.085 0.000 0.862 15 L CB 0.414 42.534 42.059 0.101 0.000 1.245 15 L HN -0.029 nan 8.230 nan 0.000 0.432 16 I N 5.014 125.630 120.570 0.077 0.000 2.342 16 I HA 0.201 4.368 4.170 -0.005 0.000 0.291 16 I C -0.155 175.962 176.117 -0.001 0.000 1.010 16 I CA -0.426 60.910 61.300 0.059 0.000 1.308 16 I CB 1.235 39.276 38.000 0.069 0.000 1.400 16 I HN 0.482 nan 8.210 nan 0.000 0.488 17 L N 5.342 126.563 121.223 -0.002 0.000 2.400 17 L HA 0.736 5.073 4.340 -0.005 0.000 0.264 17 L C 0.509 177.371 176.870 -0.014 0.000 1.061 17 L CA 0.023 54.853 54.840 -0.016 0.000 0.799 17 L CB 1.528 43.586 42.059 -0.002 0.000 1.240 17 L HN 0.623 nan 8.230 nan 0.000 0.461 18 G N -1.515 107.298 108.800 0.021 0.000 2.533 18 G HA2 0.477 4.434 3.960 -0.005 0.000 0.304 18 G HA3 0.477 4.434 3.960 -0.005 0.000 0.304 18 G C -0.008 174.978 174.900 0.144 0.000 1.263 18 G CA 0.219 45.340 45.100 0.035 0.000 0.964 18 G HN 0.617 nan 8.290 nan 0.000 0.479 19 S N -0.028 115.732 115.700 0.100 0.000 2.486 19 S HA 0.237 4.705 4.470 -0.005 0.000 0.220 19 S C 1.401 176.215 174.600 0.357 0.000 1.011 19 S CA 0.371 58.648 58.200 0.129 0.000 0.921 19 S CB 0.089 63.299 63.200 0.017 0.000 0.785 19 S HN 0.961 nan 8.310 nan 0.000 0.517 20 G N 0.726 109.659 108.800 0.221 0.000 2.636 20 G HA2 0.407 4.364 3.960 -0.005 0.000 0.246 20 G HA3 0.407 4.364 3.960 -0.005 0.000 0.246 20 G C 0.144 175.105 174.900 0.103 0.000 1.216 20 G CA -0.418 44.772 45.100 0.151 0.000 0.854 20 G HN 0.287 nan 8.290 nan 0.000 0.572 21 K N -1.586 118.833 120.400 0.032 0.000 3.584 21 K HA -0.205 4.112 4.320 -0.005 0.000 0.300 21 K C -0.306 176.213 176.600 -0.135 0.000 1.285 21 K CA 1.126 57.361 56.287 -0.086 0.000 1.008 21 K CB -1.339 31.053 32.500 -0.179 0.000 1.271 21 K HN 0.487 nan 8.250 nan 0.000 0.447 22 Y N 2.550 122.873 120.300 0.039 0.000 2.496 22 Y HA -0.035 4.512 4.550 -0.005 0.000 0.334 22 Y C 1.766 177.681 175.900 0.025 0.000 1.080 22 Y CA -0.068 58.062 58.100 0.051 0.000 1.355 22 Y CB 0.592 39.114 38.460 0.104 0.000 1.193 22 Y HN 0.011 nan 8.280 nan 0.000 0.523 23 E N 2.282 122.542 120.200 0.100 0.000 2.035 23 E HA -0.212 4.135 4.350 -0.005 0.000 0.204 23 E C 0.239 176.835 176.600 -0.008 0.000 1.025 23 E CA 1.887 58.305 56.400 0.030 0.000 0.835 23 E CB -0.366 29.346 29.700 0.019 0.000 0.764 23 E HN 0.867 nan 8.360 nan 0.000 0.457 24 D N -2.279 118.136 120.400 0.026 0.000 2.668 24 D HA 0.218 4.855 4.640 -0.005 0.000 0.249 24 D C 0.403 176.756 176.300 0.088 0.000 1.150 24 D CA -0.680 53.270 54.000 -0.083 0.000 1.090 24 D CB -0.113 40.655 40.800 -0.053 0.000 1.244 24 D HN -0.150 nan 8.370 nan 0.000 0.636 25 F N -0.646 119.319 119.950 0.026 0.000 2.582 25 F HA 0.355 4.878 4.527 -0.005 0.000 0.290 25 F C 2.375 178.161 175.800 -0.024 0.000 1.115 25 F CA 0.292 58.285 58.000 -0.010 0.000 1.445 25 F CB -0.578 38.414 39.000 -0.014 0.000 1.126 25 F HN 0.550 nan 8.300 nan 0.000 0.574 26 G N 0.245 109.156 108.800 0.186 0.000 2.421 26 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.216 26 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.216 26 G C 1.879 176.828 174.900 0.081 0.000 1.171 26 G CA 1.247 46.409 45.100 0.103 0.000 0.775 26 G HN 0.187 nan 8.290 nan 0.000 0.543 27 V N 1.056 121.034 119.914 0.107 0.000 2.287 27 V HA -0.253 3.864 4.120 -0.005 0.000 0.248 27 V C 2.710 178.857 176.094 0.089 0.000 1.053 27 V CA 2.243 64.617 62.300 0.124 0.000 1.027 27 V CB -0.472 31.460 31.823 0.182 0.000 0.646 27 V HN 0.484 nan 8.190 nan 0.000 0.447 28 M N -0.280 119.332 119.600 0.020 0.000 2.106 28 M HA -0.266 4.211 4.480 -0.005 0.000 0.259 28 M C 2.395 178.532 176.300 -0.271 0.000 1.068 28 M CA 2.061 57.114 55.300 -0.412 0.000 1.100 28 M CB -0.218 32.124 32.600 -0.429 0.000 1.351 28 M HN 0.176 nan 8.290 nan 0.000 0.404 29 R N -0.166 120.265 120.500 -0.115 0.000 2.115 29 R HA -0.123 4.214 4.340 -0.005 0.000 0.226 29 R C 1.817 178.093 176.300 -0.041 0.000 1.100 29 R CA 1.561 57.611 56.100 -0.084 0.000 0.980 29 R CB -0.081 30.191 30.300 -0.047 0.000 0.875 29 R HN 0.509 nan 8.270 nan 0.000 0.445 30 E N -0.190 120.006 120.200 -0.007 0.000 2.077 30 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 30 E C 1.854 178.471 176.600 0.028 0.000 0.989 30 E CA 1.199 57.611 56.400 0.021 0.000 0.800 30 E CB -0.029 29.698 29.700 0.045 0.000 0.746 30 E HN 0.435 nan 8.360 nan 0.000 0.452 31 A N 1.028 123.865 122.820 0.028 0.000 1.858 31 A HA -0.190 4.128 4.320 -0.005 0.000 0.216 31 A C 2.161 179.756 177.584 0.017 0.000 1.190 31 A CA 1.155 53.229 52.037 0.062 0.000 0.617 31 A CB -0.650 18.433 19.000 0.139 0.000 0.827 31 A HN 0.178 nan 8.150 nan 0.000 0.443 32 I N -0.309 120.229 120.570 -0.054 0.000 2.208 32 I HA -0.325 3.842 4.170 -0.005 0.000 0.245 32 I C 2.927 179.041 176.117 -0.005 0.000 1.097 32 I CA 1.163 62.436 61.300 -0.045 0.000 1.363 32 I CB -0.201 37.745 38.000 -0.090 0.000 1.051 32 I HN 0.394 nan 8.210 nan 0.000 0.413 33 A N 0.360 123.179 122.820 -0.003 0.000 1.872 33 A HA -0.081 4.236 4.320 -0.005 0.000 0.214 33 A C 2.533 180.135 177.584 0.030 0.000 1.187 33 A CA 1.466 53.511 52.037 0.013 0.000 0.614 33 A CB -0.849 18.156 19.000 0.009 0.000 0.826 33 A HN 0.409 nan 8.150 nan 0.000 0.442 34 A N -0.124 122.719 122.820 0.037 0.000 1.948 34 A HA 0.100 4.418 4.320 -0.005 0.000 0.220 34 A C 2.346 179.968 177.584 0.063 0.000 1.177 34 A CA 2.144 54.212 52.037 0.051 0.000 0.636 34 A CB -0.794 18.244 19.000 0.063 0.000 0.815 34 A HN 1.094 nan 8.150 nan 0.000 0.449 35 A N -1.946 120.913 122.820 0.066 0.000 2.123 35 A HA 0.216 4.533 4.320 -0.005 0.000 0.214 35 A C 1.130 178.757 177.584 0.070 0.000 1.152 35 A CA 0.931 53.015 52.037 0.079 0.000 0.728 35 A CB -0.244 18.802 19.000 0.077 0.000 0.814 35 A HN 0.448 nan 8.150 nan 0.000 0.464 36 K N -1.726 118.706 120.400 0.055 0.000 3.117 36 K HA -0.179 4.138 4.320 -0.005 0.000 0.269 36 K C 0.234 176.871 176.600 0.062 0.000 1.098 36 K CA 0.366 56.685 56.287 0.054 0.000 0.785 36 K CB -2.271 30.265 32.500 0.060 0.000 1.242 36 K HN 0.738 nan 8.250 nan 0.000 0.491 37 A N 0.615 123.467 122.820 0.054 0.000 2.322 37 A HA 0.323 4.640 4.320 -0.005 0.000 0.269 37 A C 0.956 178.574 177.584 0.057 0.000 1.094 37 A CA -0.178 51.896 52.037 0.062 0.000 0.807 37 A CB 0.371 19.397 19.000 0.044 0.000 1.047 37 A HN 0.374 nan 8.150 nan 0.000 0.487 38 E N 0.120 120.367 120.200 0.078 0.000 2.421 38 E HA 0.185 4.532 4.350 -0.005 0.000 0.209 38 E C -0.707 175.952 176.600 0.098 0.000 0.871 38 E CA 0.110 56.556 56.400 0.077 0.000 1.064 38 E CB 0.771 30.521 29.700 0.083 0.000 1.075 38 E HN 0.347 nan 8.360 nan 0.000 0.513 39 V N 2.404 122.380 119.914 0.104 0.000 2.384 39 V HA 0.333 4.450 4.120 -0.005 0.000 0.287 39 V C -0.489 175.623 176.094 0.031 0.000 1.020 39 V CA -0.806 61.555 62.300 0.102 0.000 0.850 39 V CB 1.747 33.612 31.823 0.070 0.000 0.987 39 V HN -0.092 nan 8.190 nan 0.000 0.436 40 V N 3.692 123.620 119.914 0.023 0.000 2.540 40 V HA 0.515 4.632 4.120 -0.005 0.000 0.302 40 V C 0.381 176.456 176.094 -0.033 0.000 1.035 40 V CA -0.610 61.680 62.300 -0.017 0.000 0.873 40 V CB 2.358 34.163 31.823 -0.031 0.000 0.992 40 V HN 0.983 nan 8.190 nan 0.000 0.428 41 T N 2.103 116.622 114.554 -0.057 0.000 2.897 41 T HA 0.707 5.054 4.350 -0.005 0.000 0.294 41 T C -0.285 174.389 174.700 -0.043 0.000 1.004 41 T CA -0.442 61.615 62.100 -0.072 0.000 1.106 41 T CB 1.456 70.265 68.868 -0.098 0.000 0.949 41 T HN 0.990 nan 8.240 nan 0.000 0.520 42 V N -0.655 119.239 119.914 -0.035 0.000 3.040 42 V HA 0.890 5.007 4.120 -0.005 0.000 0.312 42 V C -0.200 175.880 176.094 -0.023 0.000 1.115 42 V CA -1.020 61.267 62.300 -0.022 0.000 0.998 42 V CB 1.638 33.453 31.823 -0.013 0.000 1.042 42 V HN 1.050 nan 8.190 nan 0.000 0.433 43 S N 0.785 116.476 115.700 -0.015 0.000 2.578 43 S HA 0.810 5.277 4.470 -0.005 0.000 0.301 43 S C -0.802 173.794 174.600 -0.006 0.000 1.091 43 S CA -0.506 57.682 58.200 -0.019 0.000 1.032 43 S CB 1.739 64.926 63.200 -0.022 0.000 1.064 43 S HN 0.944 nan 8.310 nan 0.000 0.508 44 V N 4.496 124.404 119.914 -0.010 0.000 2.370 44 V HA 0.647 4.764 4.120 -0.005 0.000 0.279 44 V C 0.017 176.110 176.094 -0.002 0.000 1.029 44 V CA -0.430 61.869 62.300 -0.001 0.000 0.870 44 V CB 1.063 32.886 31.823 -0.000 0.000 0.984 44 V HN 0.868 nan 8.190 nan 0.000 0.451 45 R N 2.783 123.286 120.500 0.005 0.000 2.680 45 R HA 0.541 4.878 4.340 -0.005 0.000 0.269 45 R C -0.820 175.485 176.300 0.009 0.000 1.026 45 R CA -1.013 55.089 56.100 0.004 0.000 0.889 45 R CB 2.240 32.543 30.300 0.005 0.000 1.241 45 R HN 0.682 nan 8.270 nan 0.000 0.463 46 R N 1.232 121.736 120.500 0.006 0.000 2.522 46 R HA 0.094 4.431 4.340 -0.005 0.000 0.284 46 R C 0.745 177.051 176.300 0.010 0.000 1.032 46 R CA -0.355 55.749 56.100 0.007 0.000 1.049 46 R CB -0.112 30.190 30.300 0.004 0.000 0.956 46 R HN 0.452 nan 8.270 nan 0.000 0.422 57 L N 1.573 122.656 121.223 -0.234 0.000 2.068 57 L HA 0.399 4.736 4.340 -0.005 0.000 0.204 57 L C 2.585 179.239 176.870 -0.360 0.000 1.076 57 L CA 1.631 56.100 54.840 -0.619 0.000 0.753 57 L CB -0.520 41.323 42.059 -0.360 0.000 0.910 57 L HN 0.209 nan 8.230 nan 0.000 0.439 58 L N -0.215 120.901 121.223 -0.179 0.000 2.089 58 L HA -0.275 4.062 4.340 -0.005 0.000 0.213 58 L C 2.601 179.401 176.870 -0.117 0.000 1.079 58 L CA 1.907 56.676 54.840 -0.118 0.000 0.758 58 L CB -0.725 41.297 42.059 -0.062 0.000 0.891 58 L HN 0.503 nan 8.230 nan 0.000 0.433 59 E N 0.312 120.442 120.200 -0.117 0.000 2.107 59 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 59 E C 2.168 178.699 176.600 -0.114 0.000 0.982 59 E CA 0.975 57.324 56.400 -0.085 0.000 0.809 59 E CB 0.083 29.756 29.700 -0.045 0.000 0.756 59 E HN 0.473 nan 8.360 nan 0.000 0.459 60 A N 0.648 123.342 122.820 -0.210 0.000 2.066 60 A HA 0.009 4.326 4.320 -0.005 0.000 0.218 60 A C 1.899 179.364 177.584 -0.198 0.000 1.157 60 A CA 0.480 52.382 52.037 -0.224 0.000 0.670 60 A CB -0.105 18.634 19.000 -0.434 0.000 0.804 60 A HN 0.278 nan 8.150 nan 0.000 0.453 61 L N 0.371 121.477 121.223 -0.195 0.000 2.628 61 L HA 0.098 4.435 4.340 -0.005 0.000 0.229 61 L C 0.728 177.547 176.870 -0.085 0.000 1.137 61 L CA -0.226 54.528 54.840 -0.144 0.000 0.909 61 L CB -0.219 41.753 42.059 -0.145 0.000 1.137 61 L HN 0.581 nan 8.230 nan 0.000 0.470 62 E N 0.430 120.583 120.200 -0.078 0.000 2.414 62 E HA 0.218 4.566 4.350 -0.005 0.000 0.263 62 E C 0.961 177.539 176.600 -0.037 0.000 1.000 62 E CA 0.636 57.007 56.400 -0.049 0.000 0.914 62 E CB 0.794 30.468 29.700 -0.043 0.000 0.948 62 E HN 0.218 nan 8.360 nan 0.000 0.444 63 G N 1.982 110.767 108.800 -0.025 0.000 2.254 63 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.225 63 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.225 63 G C 0.038 174.934 174.900 -0.007 0.000 1.003 63 G CA -0.009 45.082 45.100 -0.016 0.000 0.622 63 G HN 0.566 nan 8.290 nan 0.000 0.507 64 V N 2.149 122.059 119.914 -0.007 0.000 2.630 64 V HA 0.617 4.734 4.120 -0.005 0.000 0.305 64 V C 0.628 176.745 176.094 0.037 0.000 1.046 64 V CA -1.052 61.256 62.300 0.015 0.000 0.934 64 V CB 1.758 33.582 31.823 0.002 0.000 1.003 64 V HN 0.305 nan 8.190 nan 0.000 0.451 65 R N 3.340 123.892 120.500 0.086 0.000 2.316 65 R HA 0.357 4.694 4.340 -0.005 0.000 0.314 65 R C -0.777 175.660 176.300 0.228 0.000 1.069 65 R CA -0.224 55.966 56.100 0.150 0.000 0.959 65 R CB 0.436 30.867 30.300 0.220 0.000 0.987 65 R HN 0.523 nan 8.270 nan 0.000 0.446 66 L N 4.754 126.097 121.223 0.200 0.000 2.360 66 L HA 0.160 4.497 4.340 -0.005 0.000 0.276 66 L C 0.106 177.193 176.870 0.362 0.000 1.121 66 L CA -0.463 54.491 54.840 0.190 0.000 0.845 66 L CB 0.528 42.657 42.059 0.116 0.000 1.143 66 L HN 0.260 nan 8.230 nan 0.000 0.452 67 L N 7.897 129.208 121.223 0.147 0.000 2.283 67 L HA 0.524 4.861 4.340 -0.005 0.000 0.281 67 L C -2.296 174.547 176.870 -0.045 0.000 1.033 67 L CA -1.952 52.858 54.840 -0.049 0.000 0.848 67 L CB 0.860 42.673 42.059 -0.410 0.000 1.226 67 L HN 0.236 nan 8.230 nan 0.000 0.429 68 P HA 0.181 nan 4.420 nan 0.000 0.271 68 P C -1.404 175.863 177.300 -0.055 0.000 1.218 68 P CA -0.102 63.005 63.100 0.012 0.000 0.780 68 P CB 0.605 32.343 31.700 0.064 0.000 0.901 69 N N -0.789 117.875 118.700 -0.060 0.000 2.405 69 N HA 0.379 5.116 4.740 -0.005 0.000 0.285 69 N C -0.227 175.238 175.510 -0.075 0.000 1.262 69 N CA -0.803 52.196 53.050 -0.084 0.000 0.773 69 N CB 1.514 39.938 38.487 -0.104 0.000 1.490 69 N HN 0.254 nan 8.380 nan 0.000 0.486 70 T N -2.131 112.374 114.554 -0.082 0.000 3.260 70 T HA 0.407 4.754 4.350 -0.005 0.000 0.254 70 T C 0.649 175.313 174.700 -0.061 0.000 0.951 70 T CA -0.655 61.404 62.100 -0.069 0.000 0.918 70 T CB -0.783 68.040 68.868 -0.074 0.000 1.098 70 T HN 0.708 nan 8.240 nan 0.000 0.563 71 A N 0.149 122.925 122.820 -0.074 0.000 2.547 71 A HA 0.504 4.821 4.320 -0.005 0.000 0.233 71 A C 1.776 179.329 177.584 -0.051 0.000 1.067 71 A CA 0.474 52.466 52.037 -0.076 0.000 0.763 71 A CB -1.003 17.946 19.000 -0.086 0.000 1.007 71 A HN 1.703 nan 8.150 nan 0.000 0.506 72 G N -0.076 108.696 108.800 -0.047 0.000 2.284 72 G HA2 0.121 4.078 3.960 -0.005 0.000 0.247 72 G HA3 0.121 4.078 3.960 -0.005 0.000 0.247 72 G C 0.681 175.566 174.900 -0.024 0.000 1.012 72 G CA 0.654 45.734 45.100 -0.033 0.000 0.618 72 G HN 2.318 nan 8.290 nan 0.000 0.521 73 A N -0.142 122.663 122.820 -0.025 0.000 2.440 73 A HA 0.755 5.072 4.320 -0.005 0.000 0.251 73 A C 1.099 178.678 177.584 -0.007 0.000 1.089 73 A CA 0.981 53.008 52.037 -0.016 0.000 0.779 73 A CB 0.361 19.348 19.000 -0.020 0.000 1.022 73 A HN 0.478 nan 8.150 nan 0.000 0.492 74 R N 0.110 120.608 120.500 -0.004 0.000 2.344 74 R HA 0.157 4.494 4.340 -0.005 0.000 0.209 74 R C 0.456 176.759 176.300 0.005 0.000 0.886 74 R CA 1.057 57.158 56.100 0.002 0.000 1.040 74 R CB 0.633 30.932 30.300 -0.001 0.000 1.114 74 R HN 0.854 nan 8.270 nan 0.000 0.547 75 T N -4.316 110.239 114.554 0.002 0.000 2.858 75 T HA 0.618 4.965 4.350 -0.005 0.000 0.285 75 T C 0.978 175.679 174.700 0.002 0.000 1.052 75 T CA -0.406 61.696 62.100 0.004 0.000 1.009 75 T CB 1.693 70.562 68.868 0.003 0.000 1.241 75 T HN -0.092 nan 8.240 nan 0.000 0.542 76 A N -0.194 122.629 122.820 0.004 0.000 1.968 76 A HA 0.027 4.344 4.320 -0.005 0.000 0.217 76 A C 2.147 179.732 177.584 0.001 0.000 1.169 76 A CA 1.514 53.552 52.037 0.002 0.000 0.638 76 A CB -0.969 18.035 19.000 0.007 0.000 0.812 76 A HN 0.978 nan 8.150 nan 0.000 0.446 77 E N 0.243 120.445 120.200 0.004 0.000 2.106 77 E HA -0.225 4.122 4.350 -0.005 0.000 0.192 77 E C 1.679 178.280 176.600 0.002 0.000 0.984 77 E CA 1.428 57.831 56.400 0.006 0.000 0.806 77 E CB -0.170 29.535 29.700 0.007 0.000 0.750 77 E HN 0.734 nan 8.360 nan 0.000 0.458 78 E N 0.022 120.220 120.200 -0.002 0.000 2.152 78 E HA -0.081 4.266 4.350 -0.005 0.000 0.192 78 E C 1.956 178.546 176.600 -0.017 0.000 0.983 78 E CA 0.787 57.183 56.400 -0.007 0.000 0.818 78 E CB 0.005 29.701 29.700 -0.007 0.000 0.758 78 E HN 0.372 nan 8.360 nan 0.000 0.467 79 A N 0.628 123.435 122.820 -0.022 0.000 1.873 79 A HA -0.115 4.202 4.320 -0.005 0.000 0.215 79 A C 2.428 179.972 177.584 -0.066 0.000 1.186 79 A CA 0.915 52.926 52.037 -0.042 0.000 0.616 79 A CB -0.615 18.363 19.000 -0.036 0.000 0.823 79 A HN 0.115 nan 8.150 nan 0.000 0.442 80 V N 0.383 120.269 119.914 -0.046 0.000 2.332 80 V HA -0.288 3.829 4.120 -0.005 0.000 0.248 80 V C 2.675 178.757 176.094 -0.020 0.000 1.055 80 V CA 2.389 64.662 62.300 -0.044 0.000 1.038 80 V CB -0.841 30.986 31.823 0.006 0.000 0.651 80 V HN 0.710 nan 8.190 nan 0.000 0.450 81 R N -0.101 120.396 120.500 -0.004 0.000 2.094 81 R HA -0.184 4.153 4.340 -0.005 0.000 0.239 81 R C 2.299 178.601 176.300 0.003 0.000 1.137 81 R CA 1.966 58.072 56.100 0.010 0.000 0.943 81 R CB -0.381 29.924 30.300 0.007 0.000 0.850 81 R HN 0.448 nan 8.270 nan 0.000 0.433 82 L N 0.311 121.522 121.223 -0.021 0.000 2.083 82 L HA -0.113 4.224 4.340 -0.005 0.000 0.209 82 L C 2.755 179.599 176.870 -0.042 0.000 1.083 82 L CA 1.149 55.974 54.840 -0.025 0.000 0.752 82 L CB -0.520 41.517 42.059 -0.037 0.000 0.899 82 L HN 0.401 nan 8.230 nan 0.000 0.433 83 A N 0.178 122.932 122.820 -0.110 0.000 1.902 83 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 83 A C 2.348 179.918 177.584 -0.024 0.000 1.181 83 A CA 1.589 53.482 52.037 -0.239 0.000 0.623 83 A CB -0.477 18.173 19.000 -0.585 0.000 0.818 83 A HN 0.301 nan 8.150 nan 0.000 0.443 84 R N -0.588 119.969 120.500 0.096 0.000 2.096 84 R HA -0.111 4.226 4.340 -0.005 0.000 0.240 84 R C 2.067 178.463 176.300 0.160 0.000 1.139 84 R CA 1.722 57.962 56.100 0.234 0.000 0.952 84 R CB -0.551 29.842 30.300 0.155 0.000 0.854 84 R HN 0.537 nan 8.270 nan 0.000 0.436 85 L N -0.786 120.489 121.223 0.087 0.000 2.131 85 L HA -0.098 4.239 4.340 -0.005 0.000 0.210 85 L C 2.497 179.411 176.870 0.073 0.000 1.092 85 L CA 1.306 56.185 54.840 0.065 0.000 0.759 85 L CB -0.647 41.435 42.059 0.037 0.000 0.903 85 L HN 0.413 nan 8.230 nan 0.000 0.435 86 G N -0.574 108.271 108.800 0.076 0.000 2.421 86 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.217 86 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.217 86 G C 1.748 176.730 174.900 0.137 0.000 1.143 86 G CA 0.266 45.416 45.100 0.083 0.000 0.784 86 G HN 0.217 nan 8.290 nan 0.000 0.541 87 R N -0.064 120.567 120.500 0.218 0.000 2.091 87 R HA 0.069 4.406 4.340 -0.005 0.000 0.238 87 R C 2.390 178.757 176.300 0.113 0.000 1.136 87 R CA 0.972 57.213 56.100 0.235 0.000 0.959 87 R CB -0.345 30.149 30.300 0.324 0.000 0.856 87 R HN 0.363 nan 8.270 nan 0.000 0.437 88 L N 0.491 121.768 121.223 0.091 0.000 2.291 88 L HA -0.111 4.226 4.340 -0.005 0.000 0.214 88 L C 2.157 179.051 176.870 0.040 0.000 1.120 88 L CA 0.663 55.533 54.840 0.050 0.000 0.799 88 L CB -0.038 42.048 42.059 0.044 0.000 0.925 88 L HN 0.327 nan 8.230 nan 0.000 0.446 89 L N -1.149 120.105 121.223 0.052 0.000 2.357 89 L HA -0.054 4.283 4.340 -0.005 0.000 0.211 89 L C 2.569 179.461 176.870 0.037 0.000 1.075 89 L CA 1.109 55.971 54.840 0.038 0.000 0.830 89 L CB 0.004 42.085 42.059 0.038 0.000 0.996 89 L HN 0.348 nan 8.230 nan 0.000 0.467 90 T N -4.684 109.904 114.554 0.056 0.000 3.010 90 T HA 0.152 4.500 4.350 -0.005 0.000 0.252 90 T C 1.440 176.158 174.700 0.031 0.000 1.047 90 T CA 0.678 62.812 62.100 0.055 0.000 1.140 90 T CB 0.443 69.373 68.868 0.103 0.000 0.885 90 T HN 0.323 nan 8.240 nan 0.000 0.464 91 G N 0.800 109.619 108.800 0.032 0.000 2.131 91 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.223 91 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.223 91 G C -0.254 174.626 174.900 -0.034 0.000 0.990 91 G CA 0.156 45.253 45.100 -0.005 0.000 0.671 91 G HN 0.757 nan 8.290 nan 0.000 0.521 92 E N -1.366 118.837 120.200 0.005 0.000 2.249 92 E HA 0.734 5.081 4.350 -0.005 0.000 0.263 92 E C 1.117 177.726 176.600 0.015 0.000 0.950 92 E CA -0.996 55.358 56.400 -0.075 0.000 0.827 92 E CB 0.938 30.584 29.700 -0.089 0.000 1.220 92 E HN 0.089 nan 8.360 nan 0.000 0.411 93 R N 1.434 121.881 120.500 -0.089 0.000 2.290 93 R HA 0.092 4.429 4.340 -0.005 0.000 0.197 93 R C -0.457 176.037 176.300 0.322 0.000 0.913 93 R CA 0.077 56.196 56.100 0.032 0.000 1.040 93 R CB 0.277 30.532 30.300 -0.075 0.000 0.992 93 R HN 0.427 nan 8.270 nan 0.000 0.500 94 W N -0.143 121.246 121.300 0.148 0.000 2.578 94 W HA 0.604 5.261 4.660 -0.005 0.000 0.353 94 W C -1.220 175.367 176.519 0.113 0.000 1.088 94 W CA -1.980 55.449 57.345 0.140 0.000 1.235 94 W CB 0.114 29.611 29.460 0.063 0.000 1.362 94 W HN -0.300 nan 8.180 nan 0.000 0.592 95 V N 2.510 122.556 119.914 0.221 0.000 2.891 95 V HA 0.338 4.455 4.120 -0.005 0.000 0.304 95 V C -0.794 175.240 176.094 -0.100 0.000 1.171 95 V CA -1.383 60.911 62.300 -0.010 0.000 0.943 95 V CB 1.912 33.641 31.823 -0.157 0.000 1.037 95 V HN 0.673 nan 8.190 nan 0.000 0.427 96 K N 5.287 125.602 120.400 -0.141 0.000 2.338 96 K HA 0.363 4.680 4.320 -0.005 0.000 0.290 96 K C -0.711 175.843 176.600 -0.076 0.000 1.069 96 K CA -0.520 55.702 56.287 -0.110 0.000 0.941 96 K CB 0.765 33.187 32.500 -0.130 0.000 1.023 96 K HN 0.604 nan 8.250 nan 0.000 0.477 97 L N 4.622 125.823 121.223 -0.037 0.000 2.278 97 L HA 0.221 4.558 4.340 -0.005 0.000 0.287 97 L C -0.758 176.137 176.870 0.040 0.000 1.072 97 L CA 0.567 55.393 54.840 -0.024 0.000 0.819 97 L CB 0.770 42.820 42.059 -0.016 0.000 1.176 97 L HN 0.657 nan 8.230 nan 0.000 0.435 98 E N 4.174 124.384 120.200 0.017 0.000 2.235 98 E HA 0.425 4.772 4.350 -0.005 0.000 0.252 98 E C -1.669 174.962 176.600 0.051 0.000 0.886 98 E CA -0.533 55.907 56.400 0.066 0.000 0.767 98 E CB 1.429 31.095 29.700 -0.057 0.000 1.205 98 E HN 0.496 nan 8.360 nan 0.000 0.421 99 V N 7.021 126.992 119.914 0.095 0.000 2.266 99 V HA 0.353 4.470 4.120 -0.005 0.000 0.271 99 V C -0.206 175.930 176.094 0.070 0.000 1.032 99 V CA -0.451 61.882 62.300 0.054 0.000 0.806 99 V CB 0.539 32.382 31.823 0.035 0.000 1.052 99 V HN 0.639 nan 8.190 nan 0.000 0.449 100 I N 7.146 127.750 120.570 0.057 0.000 2.359 100 I HA 0.311 4.478 4.170 -0.005 0.000 0.284 100 I C -1.164 174.969 176.117 0.027 0.000 1.018 100 I CA -1.842 59.493 61.300 0.058 0.000 1.173 100 I CB 2.275 40.310 38.000 0.059 0.000 1.326 100 I HN 0.340 nan 8.210 nan 0.000 0.462 101 P HA -0.131 nan 4.420 nan 0.000 0.216 101 P C 0.142 177.447 177.300 0.008 0.000 1.153 101 P CA 1.359 64.467 63.100 0.015 0.000 0.848 101 P CB 0.197 31.907 31.700 0.017 0.000 0.787 102 D N -1.191 119.217 120.400 0.013 0.000 2.469 102 D HA 0.229 4.866 4.640 -0.005 0.000 0.251 102 D C -2.118 174.169 176.300 -0.020 0.000 1.173 102 D CA -2.572 51.425 54.000 -0.005 0.000 0.882 102 D CB 1.014 41.817 40.800 0.004 0.000 1.129 102 D HN -0.192 nan 8.370 nan 0.000 0.549 103 P HA -0.061 nan 4.420 nan 0.000 0.231 103 P C 1.122 178.347 177.300 -0.124 0.000 1.158 103 P CA 0.648 63.709 63.100 -0.065 0.000 0.763 103 P CB 0.300 31.960 31.700 -0.066 0.000 0.805 104 T N -1.073 113.365 114.554 -0.193 0.000 2.622 104 T HA -0.186 4.161 4.350 -0.005 0.000 0.266 104 T C 1.146 175.533 174.700 -0.522 0.000 1.047 104 T CA 1.697 63.552 62.100 -0.408 0.000 1.159 104 T CB -0.722 67.800 68.868 -0.576 0.000 0.863 104 T HN 0.170 nan 8.240 nan 0.000 0.422 105 Y N -0.081 120.179 120.300 -0.067 0.000 2.458 105 Y HA 0.513 5.060 4.550 -0.005 0.000 0.254 105 Y C 1.113 176.968 175.900 -0.076 0.000 1.120 105 Y CA -0.654 57.387 58.100 -0.099 0.000 1.282 105 Y CB -0.079 38.321 38.460 -0.100 0.000 1.109 105 Y HN 0.009 nan 8.280 nan 0.000 0.526 106 L N 0.351 121.611 121.223 0.062 0.000 3.730 106 L HA -0.264 4.073 4.340 -0.005 0.000 0.410 106 L C -0.829 176.131 176.870 0.150 0.000 1.234 106 L CA 0.038 54.916 54.840 0.064 0.000 0.911 106 L CB -1.596 40.470 42.059 0.012 0.000 1.942 106 L HN 0.147 nan 8.230 nan 0.000 0.860 107 L N 1.316 122.618 121.223 0.132 0.000 2.350 107 L HA 0.466 4.803 4.340 -0.005 0.000 0.275 107 L C -1.716 175.205 176.870 0.086 0.000 1.099 107 L CA -1.660 53.235 54.840 0.092 0.000 0.808 107 L CB 1.048 43.133 42.059 0.044 0.000 1.149 107 L HN -0.152 nan 8.230 nan 0.000 0.442 108 P HA 0.099 nan 4.420 nan 0.000 0.282 108 P C -1.171 176.124 177.300 -0.008 0.000 1.249 108 P CA -0.518 62.598 63.100 0.027 0.000 0.806 108 P CB 0.865 32.508 31.700 -0.095 0.000 0.984 109 D N 3.798 124.206 120.400 0.013 0.000 2.339 109 D HA 0.085 4.722 4.640 -0.005 0.000 0.241 109 D C -1.342 174.956 176.300 -0.005 0.000 1.183 109 D CA -2.063 51.940 54.000 0.004 0.000 0.859 109 D CB 0.942 41.749 40.800 0.013 0.000 1.067 109 D HN 0.128 nan 8.370 nan 0.000 0.484 110 P HA -0.158 nan 4.420 nan 0.000 0.215 110 P C 1.795 179.093 177.300 -0.004 0.000 1.153 110 P CA 0.586 63.678 63.100 -0.014 0.000 0.853 110 P CB 0.496 32.188 31.700 -0.013 0.000 0.788 111 L N -0.694 120.528 121.223 -0.001 0.000 2.217 111 L HA -0.054 4.283 4.340 -0.005 0.000 0.211 111 L C 2.292 179.165 176.870 0.005 0.000 1.107 111 L CA 1.449 56.291 54.840 0.003 0.000 0.783 111 L CB -0.338 41.722 42.059 0.003 0.000 0.919 111 L HN -0.154 nan 8.230 nan 0.000 0.442 112 E N -0.776 119.428 120.200 0.006 0.000 2.170 112 E HA -0.100 4.247 4.350 -0.005 0.000 0.191 112 E C 2.035 178.641 176.600 0.009 0.000 0.981 112 E CA 1.255 57.660 56.400 0.008 0.000 0.830 112 E CB -0.055 29.651 29.700 0.010 0.000 0.775 112 E HN 0.421 nan 8.360 nan 0.000 0.470 113 T N 1.816 116.376 114.554 0.010 0.000 2.904 113 T HA -0.081 4.266 4.350 -0.005 0.000 0.267 113 T C 1.856 176.563 174.700 0.012 0.000 1.059 113 T CA 0.448 62.556 62.100 0.012 0.000 1.137 113 T CB -0.100 68.773 68.868 0.009 0.000 0.879 113 T HN 0.003 nan 8.240 nan 0.000 0.467 114 L N 0.965 122.194 121.223 0.010 0.000 2.056 114 L HA 0.117 4.455 4.340 -0.005 0.000 0.207 114 L C 2.253 179.132 176.870 0.015 0.000 1.078 114 L CA 1.789 56.637 54.840 0.013 0.000 0.749 114 L CB -0.323 41.741 42.059 0.009 0.000 0.901 114 L HN 0.018 nan 8.230 nan 0.000 0.433 115 K N -1.024 119.384 120.400 0.013 0.000 2.057 115 K HA -0.060 4.258 4.320 -0.005 0.000 0.206 115 K C 2.020 178.631 176.600 0.017 0.000 1.050 115 K CA 1.270 57.566 56.287 0.015 0.000 0.935 115 K CB -0.222 32.286 32.500 0.012 0.000 0.715 115 K HN 0.446 nan 8.250 nan 0.000 0.439 116 A N 0.475 123.303 122.820 0.013 0.000 1.970 116 A HA 0.023 4.341 4.320 -0.005 0.000 0.216 116 A C 2.200 179.793 177.584 0.015 0.000 1.170 116 A CA 1.449 53.492 52.037 0.009 0.000 0.645 116 A CB -0.498 18.499 19.000 -0.005 0.000 0.816 116 A HN 0.353 nan 8.150 nan 0.000 0.447 117 A N -0.110 122.722 122.820 0.019 0.000 1.898 117 A HA -0.159 4.158 4.320 -0.005 0.000 0.216 117 A C 1.995 179.607 177.584 0.048 0.000 1.181 117 A CA 1.678 53.734 52.037 0.032 0.000 0.620 117 A CB -0.481 18.538 19.000 0.031 0.000 0.819 117 A HN 0.642 nan 8.150 nan 0.000 0.442 118 E N -0.588 119.636 120.200 0.040 0.000 2.204 118 E HA -0.182 4.165 4.350 -0.005 0.000 0.194 118 E C 2.177 178.809 176.600 0.054 0.000 0.989 118 E CA 0.897 57.323 56.400 0.043 0.000 0.824 118 E CB -0.048 29.671 29.700 0.032 0.000 0.756 118 E HN 0.576 nan 8.360 nan 0.000 0.477 119 R N -0.202 120.331 120.500 0.055 0.000 2.093 119 R HA 0.072 4.409 4.340 -0.005 0.000 0.224 119 R C 2.408 178.777 176.300 0.114 0.000 1.101 119 R CA 0.616 56.757 56.100 0.069 0.000 0.979 119 R CB 0.058 30.391 30.300 0.055 0.000 0.877 119 R HN 0.228 nan 8.270 nan 0.000 0.441 120 L N 0.144 121.444 121.223 0.128 0.000 2.217 120 L HA -0.120 4.217 4.340 -0.005 0.000 0.211 120 L C 2.126 179.161 176.870 0.276 0.000 1.107 120 L CA 1.102 56.094 54.840 0.253 0.000 0.783 120 L CB -0.217 41.911 42.059 0.114 0.000 0.919 120 L HN 0.271 nan 8.230 nan 0.000 0.442 121 I N 0.309 120.975 120.570 0.161 0.000 2.286 121 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 121 I C 2.419 178.591 176.117 0.092 0.000 1.104 121 I CA 1.161 62.539 61.300 0.129 0.000 1.397 121 I CB 0.050 38.104 38.000 0.090 0.000 1.072 121 I HN 0.324 nan 8.210 nan 0.000 0.417 122 E N 0.458 120.704 120.200 0.077 0.000 2.511 122 E HA -0.200 4.148 4.350 -0.005 0.000 0.196 122 E C 1.343 177.970 176.600 0.044 0.000 1.066 122 E CA 0.486 56.915 56.400 0.049 0.000 0.871 122 E CB -0.165 29.560 29.700 0.042 0.000 0.863 122 E HN 0.501 nan 8.360 nan 0.000 0.520 123 E N 0.875 121.120 120.200 0.076 0.000 2.499 123 E HA -0.004 4.343 4.350 -0.005 0.000 0.199 123 E C -0.557 175.993 176.600 -0.084 0.000 1.016 123 E CA 0.035 56.460 56.400 0.042 0.000 0.933 123 E CB 0.138 29.935 29.700 0.163 0.000 1.050 123 E HN 0.149 nan 8.360 nan 0.000 0.462 124 D N -0.972 119.401 120.400 -0.045 0.000 3.099 124 D HA -0.201 4.436 4.640 -0.005 0.000 0.213 124 D C -1.075 175.136 176.300 -0.149 0.000 1.121 124 D CA 0.491 54.423 54.000 -0.113 0.000 0.951 124 D CB -1.295 39.390 40.800 -0.191 0.000 1.102 124 D HN 0.174 nan 8.370 nan 0.000 0.423 125 F N 0.251 120.225 119.950 0.040 0.000 2.385 125 F HA 0.475 4.999 4.527 -0.005 0.000 0.336 125 F C 0.810 176.657 175.800 0.078 0.000 1.100 125 F CA -0.637 57.399 58.000 0.061 0.000 1.116 125 F CB 1.033 40.068 39.000 0.059 0.000 1.166 125 F HN -0.126 nan 8.300 nan 0.000 0.511 126 L N 4.489 125.953 121.223 0.403 0.000 2.282 126 L HA 0.312 4.649 4.340 -0.005 0.000 0.287 126 L C -0.754 176.266 176.870 0.251 0.000 1.075 126 L CA -0.594 54.421 54.840 0.293 0.000 0.839 126 L CB 0.553 42.810 42.059 0.330 0.000 1.219 126 L HN 0.239 nan 8.230 nan 0.000 0.434 127 V N 5.691 125.706 119.914 0.168 0.000 2.455 127 V HA 0.139 4.256 4.120 -0.005 0.000 0.273 127 V C 0.135 176.271 176.094 0.071 0.000 1.045 127 V CA -0.239 62.118 62.300 0.095 0.000 0.976 127 V CB 1.395 33.263 31.823 0.075 0.000 0.993 127 V HN 0.424 nan 8.190 nan 0.000 0.475 128 L N 9.090 130.329 121.223 0.026 0.000 2.337 128 L HA 0.450 4.787 4.340 -0.005 0.000 0.269 128 L C -2.337 174.545 176.870 0.020 0.000 1.018 128 L CA -1.263 53.584 54.840 0.011 0.000 0.876 128 L CB 1.796 43.816 42.059 -0.065 0.000 1.236 128 L HN 0.449 nan 8.230 nan 0.000 0.436 129 P HA 0.093 nan 4.420 nan 0.000 0.292 129 P C -1.071 176.281 177.300 0.087 0.000 1.326 129 P CA -0.461 62.673 63.100 0.057 0.000 0.787 129 P CB 0.559 32.285 31.700 0.043 0.000 0.903 130 Y N 6.685 126.968 120.300 -0.029 0.000 2.465 130 Y HA 0.327 4.874 4.550 -0.005 0.000 0.331 130 Y C 0.280 176.167 175.900 -0.022 0.000 1.102 130 Y CA 0.127 58.207 58.100 -0.034 0.000 1.358 130 Y CB 0.299 38.733 38.460 -0.044 0.000 1.213 130 Y HN 0.400 nan 8.280 nan 0.000 0.525 131 M N 4.231 123.451 119.600 -0.634 0.000 2.755 131 M HA 0.760 5.237 4.480 -0.005 0.000 0.273 131 M C -0.515 175.475 176.300 -0.516 0.000 1.278 131 M CA -0.920 54.095 55.300 -0.475 0.000 0.819 131 M CB 1.316 33.816 32.600 -0.168 0.000 1.694 131 M HN 0.667 nan 8.290 nan 0.000 0.460 132 G N 0.266 108.881 108.800 -0.308 0.000 2.580 132 G HA2 0.603 4.560 3.960 -0.005 0.000 0.278 132 G HA3 0.603 4.560 3.960 -0.005 0.000 0.278 132 G C -2.531 172.272 174.900 -0.161 0.000 1.212 132 G CA -1.391 43.572 45.100 -0.229 0.000 0.939 132 G HN 0.609 nan 8.290 nan 0.000 0.513 133 P HA 0.104 nan 4.420 nan 0.000 0.232 133 P C -0.837 176.523 177.300 0.100 0.000 1.738 133 P CA 0.080 63.101 63.100 -0.133 0.000 0.948 133 P CB 0.166 31.790 31.700 -0.126 0.000 1.943 134 D N 1.235 121.742 120.400 0.179 0.000 2.427 134 D HA 0.079 4.716 4.640 -0.005 0.000 0.226 134 D C 0.898 177.354 176.300 0.260 0.000 1.076 134 D CA -0.582 53.529 54.000 0.185 0.000 0.849 134 D CB 1.070 41.914 40.800 0.073 0.000 1.052 134 D HN -0.068 nan 8.370 nan 0.000 0.515 135 L N 4.761 126.071 121.223 0.146 0.000 2.156 135 L HA -0.058 4.279 4.340 -0.005 0.000 0.208 135 L C 1.747 178.497 176.870 -0.200 0.000 1.095 135 L CA 1.322 56.005 54.840 -0.263 0.000 0.770 135 L CB -0.003 41.910 42.059 -0.244 0.000 0.914 135 L HN 0.323 nan 8.230 nan 0.000 0.439 136 V N -0.612 119.258 119.914 -0.074 0.000 2.323 136 V HA -0.239 3.878 4.120 -0.005 0.000 0.244 136 V C 2.429 178.496 176.094 -0.045 0.000 1.041 136 V CA 1.637 63.900 62.300 -0.061 0.000 1.025 136 V CB -0.625 31.179 31.823 -0.031 0.000 0.656 136 V HN 0.485 nan 8.190 nan 0.000 0.451 137 L N 0.866 122.081 121.223 -0.013 0.000 2.127 137 L HA -0.123 4.214 4.340 -0.005 0.000 0.211 137 L C 2.378 179.249 176.870 0.002 0.000 1.089 137 L CA 2.213 57.053 54.840 0.001 0.000 0.757 137 L CB -0.688 41.382 42.059 0.018 0.000 0.899 137 L HN 0.232 nan 8.230 nan 0.000 0.434 138 A N -0.761 122.053 122.820 -0.009 0.000 1.930 138 A HA -0.195 4.123 4.320 -0.005 0.000 0.217 138 A C 2.336 179.881 177.584 -0.065 0.000 1.175 138 A CA 1.733 53.758 52.037 -0.020 0.000 0.627 138 A CB -0.443 18.461 19.000 -0.159 0.000 0.815 138 A HN 0.482 nan 8.150 nan 0.000 0.443 139 K N -0.685 119.653 120.400 -0.105 0.000 2.148 139 K HA -0.053 4.264 4.320 -0.005 0.000 0.204 139 K C 2.261 178.839 176.600 -0.037 0.000 1.050 139 K CA 0.788 57.028 56.287 -0.079 0.000 0.942 139 K CB -0.133 32.312 32.500 -0.092 0.000 0.724 139 K HN 0.368 nan 8.250 nan 0.000 0.446 140 R N 0.831 121.315 120.500 -0.026 0.000 2.062 140 R HA -0.060 4.277 4.340 -0.005 0.000 0.231 140 R C 2.405 178.707 176.300 0.003 0.000 1.136 140 R CA 1.031 57.125 56.100 -0.009 0.000 0.948 140 R CB -0.567 29.729 30.300 -0.006 0.000 0.845 140 R HN 0.185 nan 8.270 nan 0.000 0.430 141 L N 0.387 121.616 121.223 0.009 0.000 2.042 141 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 141 L C 2.677 179.563 176.870 0.027 0.000 1.076 141 L CA 1.389 56.243 54.840 0.023 0.000 0.749 141 L CB -0.577 41.502 42.059 0.034 0.000 0.893 141 L HN 0.247 nan 8.230 nan 0.000 0.432 142 A N -0.332 122.499 122.820 0.018 0.000 1.969 142 A HA -0.108 4.209 4.320 -0.005 0.000 0.218 142 A C 2.441 180.036 177.584 0.019 0.000 1.169 142 A CA 1.540 53.590 52.037 0.022 0.000 0.635 142 A CB -0.545 18.459 19.000 0.006 0.000 0.810 142 A HN 0.415 nan 8.150 nan 0.000 0.445 143 A N -0.573 122.253 122.820 0.010 0.000 2.066 143 A HA 0.151 4.468 4.320 -0.005 0.000 0.218 143 A C 2.063 179.657 177.584 0.018 0.000 1.157 143 A CA 0.999 53.042 52.037 0.010 0.000 0.670 143 A CB -0.409 18.592 19.000 0.003 0.000 0.804 143 A HN 0.460 nan 8.150 nan 0.000 0.453 144 L N -1.886 119.351 121.223 0.022 0.000 2.072 144 L HA 0.049 4.386 4.340 -0.005 0.000 0.205 144 L C 2.016 178.908 176.870 0.037 0.000 1.079 144 L CA 1.327 56.184 54.840 0.029 0.000 0.752 144 L CB -0.198 41.880 42.059 0.031 0.000 0.906 144 L HN 0.587 nan 8.230 nan 0.000 0.436 145 G N -1.123 107.703 108.800 0.042 0.000 2.613 145 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.199 145 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.199 145 G C 0.461 175.399 174.900 0.064 0.000 0.991 145 G CA 0.001 45.131 45.100 0.050 0.000 0.756 145 G HN 0.282 nan 8.290 nan 0.000 0.515 146 T N -0.185 114.408 114.554 0.065 0.000 2.923 146 T HA 0.418 4.765 4.350 -0.005 0.000 0.304 146 T C 1.681 176.433 174.700 0.086 0.000 1.044 146 T CA 0.824 62.970 62.100 0.077 0.000 1.141 146 T CB 1.627 70.535 68.868 0.067 0.000 1.023 146 T HN 1.461 nan 8.240 nan 0.000 0.533 147 A N 2.853 125.736 122.820 0.104 0.000 2.121 147 A HA 0.262 4.579 4.320 -0.005 0.000 0.218 147 A C 1.461 179.119 177.584 0.123 0.000 1.154 147 A CA 1.259 53.366 52.037 0.116 0.000 0.679 147 A CB -0.369 18.717 19.000 0.144 0.000 0.795 147 A HN 1.019 nan 8.150 nan 0.000 0.458 148 T N -2.601 112.021 114.554 0.114 0.000 2.645 148 T HA 0.510 4.857 4.350 -0.005 0.000 0.300 148 T C -1.958 172.807 174.700 0.109 0.000 1.210 148 T CA 0.359 62.535 62.100 0.127 0.000 1.034 148 T CB 1.420 70.376 68.868 0.146 0.000 1.537 148 T HN 0.848 nan 8.240 nan 0.000 0.492 149 V N 0.617 120.603 119.914 0.120 0.000 2.752 149 V HA 0.681 4.798 4.120 -0.005 0.000 0.302 149 V C -1.009 175.141 176.094 0.094 0.000 1.133 149 V CA -0.918 61.457 62.300 0.126 0.000 0.919 149 V CB 1.614 33.553 31.823 0.195 0.000 1.026 149 V HN 0.881 nan 8.190 nan 0.000 0.429 150 M N 4.941 124.567 119.600 0.043 0.000 1.986 150 M HA 0.427 4.904 4.480 -0.005 0.000 0.247 150 M C -2.983 173.248 176.300 -0.115 0.000 0.851 150 M CA -1.357 53.938 55.300 -0.009 0.000 0.785 150 M CB 1.681 34.316 32.600 0.058 0.000 1.554 150 M HN 0.370 nan 8.290 nan 0.000 0.361 151 P HA 0.136 nan 4.420 nan 0.000 0.267 151 P C -0.588 176.563 177.300 -0.249 0.000 1.205 151 P CA -0.249 62.635 63.100 -0.360 0.000 0.765 151 P CB 0.327 31.596 31.700 -0.718 0.000 0.828 152 L N 1.108 122.200 121.223 -0.218 0.000 2.439 152 L HA 0.486 4.823 4.340 -0.005 0.000 0.269 152 L C 1.588 178.397 176.870 -0.101 0.000 1.179 152 L CA -0.039 54.752 54.840 -0.082 0.000 0.828 152 L CB -0.783 41.257 42.059 -0.032 0.000 1.106 152 L HN 0.349 nan 8.230 nan 0.000 0.467 153 A N 1.926 124.714 122.820 -0.053 0.000 1.897 153 A HA 0.536 4.853 4.320 -0.005 0.000 0.215 153 A C 1.208 178.778 177.584 -0.023 0.000 1.181 153 A CA 1.465 53.471 52.037 -0.052 0.000 0.620 153 A CB -0.525 18.453 19.000 -0.036 0.000 0.821 153 A HN 1.260 nan 8.150 nan 0.000 0.443 154 A N -2.413 120.403 122.820 -0.008 0.000 2.493 154 A HA 0.628 4.945 4.320 -0.005 0.000 0.300 154 A C -3.091 174.446 177.584 -0.079 0.000 1.152 154 A CA -1.272 50.760 52.037 -0.009 0.000 0.643 154 A CB -0.257 18.812 19.000 0.116 0.000 1.316 154 A HN -0.042 nan 8.150 nan 0.000 0.469 155 P HA 0.195 nan 4.420 nan 0.000 0.264 155 P C -0.381 176.837 177.300 -0.137 0.000 1.183 155 P CA 0.462 63.446 63.100 -0.193 0.000 0.763 155 P CB -0.005 31.497 31.700 -0.330 0.000 0.807 156 I N 2.343 122.883 120.570 -0.050 0.000 2.821 156 I HA -0.087 4.080 4.170 -0.005 0.000 0.294 156 I C 1.748 177.819 176.117 -0.077 0.000 1.210 156 I CA 1.498 62.768 61.300 -0.050 0.000 1.430 156 I CB -0.626 37.335 38.000 -0.066 0.000 1.356 156 I HN 0.754 nan 8.210 nan 0.000 0.563 157 G N 3.843 112.612 108.800 -0.053 0.000 2.212 157 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.266 157 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.266 157 G C 1.153 176.041 174.900 -0.021 0.000 0.978 157 G CA 0.770 45.847 45.100 -0.039 0.000 0.632 157 G HN 0.747 nan 8.290 nan 0.000 0.537 158 S N -0.073 115.582 115.700 -0.075 0.000 2.400 158 S HA 0.234 4.702 4.470 -0.005 0.000 0.232 158 S C 2.572 177.286 174.600 0.191 0.000 1.025 158 S CA 1.671 59.823 58.200 -0.080 0.000 0.993 158 S CB -0.590 62.262 63.200 -0.580 0.000 0.808 158 S HN 2.478 nan 8.310 nan 0.000 0.478 159 G N -0.469 108.437 108.800 0.177 0.000 2.147 159 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.244 159 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.244 159 G C 0.177 175.288 174.900 0.352 0.000 1.005 159 G CA 0.282 45.529 45.100 0.245 0.000 0.713 159 G HN 0.489 nan 8.290 nan 0.000 0.515 160 W N 0.416 121.715 121.300 -0.003 0.000 2.584 160 W HA 0.409 5.067 4.660 -0.004 0.000 0.264 160 W C 1.817 178.249 176.519 -0.144 0.000 1.264 160 W CA 1.542 58.864 57.345 -0.037 0.000 1.306 160 W CB -0.293 29.145 29.460 -0.035 0.000 1.110 160 W HN 1.361 nan 8.180 nan 0.000 0.606 161 G N -0.424 108.344 108.800 -0.052 0.000 2.615 161 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.218 161 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.218 161 G C -0.781 173.935 174.900 -0.307 0.000 1.339 161 G CA -0.522 44.188 45.100 -0.649 0.000 0.884 161 G HN 0.040 nan 8.290 nan 0.000 0.559 162 V N 2.175 121.883 119.914 -0.343 0.000 2.229 162 V HA 0.234 4.351 4.120 -0.005 0.000 0.245 162 V C 1.694 177.747 176.094 -0.069 0.000 1.243 162 V CA 0.401 62.622 62.300 -0.131 0.000 1.176 162 V CB 0.286 32.059 31.823 -0.083 0.000 1.323 162 V HN 0.618 nan 8.190 nan 0.000 0.499 163 R N 1.835 122.324 120.500 -0.018 0.000 2.280 163 R HA 0.033 4.370 4.340 -0.005 0.000 0.195 163 R C 1.674 177.980 176.300 0.010 0.000 0.935 163 R CA 0.869 56.983 56.100 0.023 0.000 1.033 163 R CB 0.101 30.482 30.300 0.136 0.000 0.964 163 R HN 0.748 nan 8.270 nan 0.000 0.489 164 T N -1.840 112.704 114.554 -0.017 0.000 3.273 164 T HA 0.132 4.479 4.350 -0.005 0.000 0.254 164 T C 1.437 176.110 174.700 -0.046 0.000 1.002 164 T CA -0.364 61.713 62.100 -0.037 0.000 0.913 164 T CB 0.249 69.074 68.868 -0.072 0.000 1.056 164 T HN 0.045 nan 8.240 nan 0.000 0.576 165 R N 1.829 122.309 120.500 -0.033 0.000 2.083 165 R HA -0.022 4.315 4.340 -0.005 0.000 0.237 165 R C 2.454 178.746 176.300 -0.012 0.000 1.137 165 R CA 1.900 57.983 56.100 -0.028 0.000 0.951 165 R CB -1.060 29.228 30.300 -0.019 0.000 0.851 165 R HN 0.397 nan 8.270 nan 0.000 0.434 166 A N 0.902 123.719 122.820 -0.004 0.000 1.884 166 A HA -0.181 4.136 4.320 -0.005 0.000 0.219 166 A C 2.305 179.903 177.584 0.024 0.000 1.197 166 A CA 1.904 53.946 52.037 0.009 0.000 0.637 166 A CB -0.756 18.248 19.000 0.007 0.000 0.827 166 A HN 0.419 nan 8.150 nan 0.000 0.450 167 L N -1.015 120.221 121.223 0.022 0.000 2.240 167 L HA -0.014 4.323 4.340 -0.005 0.000 0.211 167 L C 2.479 179.407 176.870 0.098 0.000 1.106 167 L CA 0.368 55.246 54.840 0.062 0.000 0.793 167 L CB -0.299 41.789 42.059 0.048 0.000 0.927 167 L HN 0.380 nan 8.230 nan 0.000 0.446 168 L N -0.180 121.038 121.223 -0.008 0.000 2.131 168 L HA -0.236 4.101 4.340 -0.005 0.000 0.210 168 L C 2.366 179.272 176.870 0.060 0.000 1.092 168 L CA 1.264 56.066 54.840 -0.063 0.000 0.759 168 L CB -0.186 41.800 42.059 -0.122 0.000 0.903 168 L HN 0.334 nan 8.230 nan 0.000 0.435 169 E N -0.180 120.051 120.200 0.051 0.000 2.265 169 E HA -0.196 4.151 4.350 -0.005 0.000 0.196 169 E C 2.236 178.890 176.600 0.089 0.000 0.996 169 E CA 0.609 57.042 56.400 0.055 0.000 0.832 169 E CB 0.104 29.825 29.700 0.035 0.000 0.756 169 E HN 0.492 nan 8.360 nan 0.000 0.491 170 L N -0.600 120.702 121.223 0.132 0.000 2.156 170 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 170 L C 1.906 178.849 176.870 0.122 0.000 1.095 170 L CA 0.498 55.404 54.840 0.111 0.000 0.770 170 L CB -0.266 41.857 42.059 0.108 0.000 0.914 170 L HN 0.159 nan 8.230 nan 0.000 0.439 171 F N 0.524 120.459 119.950 -0.025 0.000 2.134 171 F HA -0.227 4.297 4.527 -0.005 0.000 0.299 171 F C 2.599 178.379 175.800 -0.033 0.000 1.097 171 F CA 1.398 59.381 58.000 -0.029 0.000 1.264 171 F CB -0.633 38.344 39.000 -0.038 0.000 1.001 171 F HN 0.012 nan 8.300 nan 0.000 0.479 172 A N -0.271 122.646 122.820 0.161 0.000 1.898 172 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 172 A C 2.319 179.927 177.584 0.040 0.000 1.181 172 A CA 1.439 53.508 52.037 0.054 0.000 0.620 172 A CB -0.675 18.333 19.000 0.014 0.000 0.819 172 A HN 0.272 nan 8.150 nan 0.000 0.442 173 R N -0.353 120.173 120.500 0.043 0.000 2.117 173 R HA -0.107 4.230 4.340 -0.005 0.000 0.243 173 R C 0.600 176.905 176.300 0.009 0.000 1.143 173 R CA 1.426 57.543 56.100 0.028 0.000 0.968 173 R CB -0.068 30.246 30.300 0.022 0.000 0.863 173 R HN 0.429 nan 8.270 nan 0.000 0.444 174 E N 0.214 120.404 120.200 -0.016 0.000 2.423 174 E HA 0.016 4.363 4.350 -0.005 0.000 0.198 174 E C 0.763 177.343 176.600 -0.033 0.000 1.038 174 E CA -0.149 56.223 56.400 -0.046 0.000 1.011 174 E CB 0.579 30.211 29.700 -0.114 0.000 1.118 174 E HN 0.171 nan 8.360 nan 0.000 0.451 175 K N 1.179 121.581 120.400 0.003 0.000 2.034 175 K HA -0.215 4.102 4.320 -0.005 0.000 0.214 175 K C 1.849 178.461 176.600 0.021 0.000 1.051 175 K CA 1.565 57.863 56.287 0.018 0.000 0.931 175 K CB -0.063 32.455 32.500 0.031 0.000 0.715 175 K HN 0.171 nan 8.250 nan 0.000 0.446 176 A N 0.866 123.700 122.820 0.024 0.000 1.986 176 A HA -0.169 4.148 4.320 -0.005 0.000 0.220 176 A C 2.055 179.650 177.584 0.018 0.000 1.171 176 A CA 2.444 54.498 52.037 0.029 0.000 0.640 176 A CB -0.470 18.546 19.000 0.027 0.000 0.811 176 A HN 0.539 nan 8.150 nan 0.000 0.451 177 S N -1.486 114.212 115.700 -0.003 0.000 2.524 177 S HA 0.389 4.856 4.470 -0.005 0.000 0.216 177 S C 0.541 175.133 174.600 -0.014 0.000 0.987 177 S CA -0.294 57.898 58.200 -0.012 0.000 0.909 177 S CB -0.363 62.818 63.200 -0.033 0.000 0.781 177 S HN 0.352 nan 8.310 nan 0.000 0.521 178 L N 1.813 123.030 121.223 -0.010 0.000 2.365 178 L HA 0.555 4.892 4.340 -0.005 0.000 0.267 178 L C -1.999 174.899 176.870 0.046 0.000 1.033 178 L CA -2.781 52.060 54.840 0.002 0.000 0.802 178 L CB 0.506 42.554 42.059 -0.019 0.000 1.267 178 L HN -0.022 nan 8.230 nan 0.000 0.457 179 P HA 0.162 nan 4.420 nan 0.000 0.282 179 P C -2.701 174.673 177.300 0.124 0.000 1.286 179 P CA -1.212 61.947 63.100 0.098 0.000 0.777 179 P CB -0.853 30.909 31.700 0.103 0.000 1.184 180 P HA 0.030 nan 4.420 nan 0.000 0.268 180 P C -0.456 176.925 177.300 0.135 0.000 1.204 180 P CA 0.334 63.547 63.100 0.187 0.000 0.768 180 P CB 0.234 32.170 31.700 0.393 0.000 0.842 181 V N 4.806 124.761 119.914 0.069 0.000 2.348 181 V HA 0.129 4.246 4.120 -0.005 0.000 0.270 181 V C 0.427 176.506 176.094 -0.026 0.000 1.037 181 V CA -0.436 61.905 62.300 0.068 0.000 0.872 181 V CB 1.450 33.344 31.823 0.119 0.000 1.002 181 V HN 0.246 nan 8.190 nan 0.000 0.464 182 V N 6.254 126.165 119.914 -0.005 0.000 2.347 182 V HA 0.338 4.456 4.120 -0.005 0.000 0.280 182 V C 0.117 176.180 176.094 -0.052 0.000 1.021 182 V CA -0.669 61.605 62.300 -0.043 0.000 0.847 182 V CB 1.724 33.560 31.823 0.021 0.000 0.990 182 V HN 0.563 nan 8.190 nan 0.000 0.444 183 V N 5.415 125.282 119.914 -0.077 0.000 2.455 183 V HA 0.320 4.437 4.120 -0.005 0.000 0.273 183 V C -0.007 176.071 176.094 -0.026 0.000 1.045 183 V CA 0.040 62.295 62.300 -0.075 0.000 0.976 183 V CB 1.320 33.093 31.823 -0.084 0.000 0.993 183 V HN 1.129 nan 8.190 nan 0.000 0.475 184 D N 4.123 124.528 120.400 0.008 0.000 2.601 184 D HA 0.700 5.337 4.640 -0.005 0.000 0.230 184 D C -0.375 175.977 176.300 0.087 0.000 1.106 184 D CA 0.067 54.092 54.000 0.043 0.000 0.873 184 D CB 1.900 42.734 40.800 0.056 0.000 1.515 184 D HN 1.146 nan 8.370 nan 0.000 0.468 185 A N 0.985 123.831 122.820 0.043 0.000 1.736 185 A HA 0.417 4.734 4.320 -0.005 0.000 0.241 185 A C 0.888 178.492 177.584 0.034 0.000 1.265 185 A CA 0.903 52.967 52.037 0.046 0.000 0.638 185 A CB -1.820 17.276 19.000 0.159 0.000 1.317 185 A HN 1.986 nan 8.150 nan 0.000 0.231 186 G N 0.368 109.185 108.800 0.028 0.000 3.302 186 G HA2 0.191 4.148 3.960 -0.005 0.000 0.216 186 G HA3 0.191 4.148 3.960 -0.005 0.000 0.216 186 G C 0.138 175.080 174.900 0.070 0.000 1.008 186 G CA -0.098 45.024 45.100 0.037 0.000 0.852 186 G HN 1.458 nan 8.290 nan 0.000 0.485 187 L N 2.314 123.600 121.223 0.105 0.000 2.313 187 L HA 0.561 4.898 4.340 -0.005 0.000 0.282 187 L C 1.569 178.656 176.870 0.361 0.000 1.092 187 L CA 0.430 55.420 54.840 0.250 0.000 0.831 187 L CB 1.328 43.563 42.059 0.294 0.000 1.159 187 L HN 0.213 nan 8.230 nan 0.000 0.442 188 G N 4.493 113.617 108.800 0.540 0.000 2.848 188 G HA2 0.334 4.291 3.960 -0.005 0.000 0.213 188 G HA3 0.334 4.291 3.960 -0.005 0.000 0.213 188 G C 0.206 175.303 174.900 0.330 0.000 1.101 188 G CA -0.019 45.314 45.100 0.388 0.000 0.778 188 G HN 0.346 nan 8.290 nan 0.000 0.536 189 L N -0.429 120.915 121.223 0.203 0.000 2.371 189 L HA 0.403 4.740 4.340 -0.005 0.000 0.262 189 L C -1.818 174.722 176.870 -0.551 0.000 1.006 189 L CA -2.177 52.494 54.840 -0.282 0.000 0.818 189 L CB 3.127 44.845 42.059 -0.568 0.000 1.354 189 L HN -0.222 nan 8.230 nan 0.000 0.415 190 P HA -0.179 nan 4.420 nan 0.000 0.216 190 P C 1.515 178.528 177.300 -0.478 0.000 1.153 190 P CA 1.567 63.996 63.100 -1.117 0.000 0.858 190 P CB 0.105 31.299 31.700 -0.843 0.000 0.789 191 S N -1.593 113.874 115.700 -0.389 0.000 2.419 191 S HA -0.268 4.199 4.470 -0.005 0.000 0.235 191 S C 1.769 176.325 174.600 -0.073 0.000 1.019 191 S CA 1.330 59.399 58.200 -0.218 0.000 0.982 191 S CB -1.854 61.218 63.200 -0.213 0.000 0.789 191 S HN 0.356 nan 8.310 nan 0.000 0.490 192 H N 1.379 120.414 119.070 -0.059 0.000 2.387 192 H HA 0.121 4.675 4.556 -0.004 0.000 0.299 192 H C 2.601 177.943 175.328 0.023 0.000 1.090 192 H CA 0.911 56.962 56.048 0.005 0.000 1.332 192 H CB -0.220 29.579 29.762 0.062 0.000 1.386 192 H HN 0.605 nan 8.280 nan 0.000 0.516 193 A N 1.122 124.042 122.820 0.168 0.000 1.897 193 A HA -0.037 4.280 4.320 -0.005 0.000 0.215 193 A C 2.538 180.153 177.584 0.052 0.000 1.181 193 A CA 1.096 53.218 52.037 0.141 0.000 0.620 193 A CB -0.801 18.340 19.000 0.234 0.000 0.821 193 A HN 0.446 nan 8.150 nan 0.000 0.443 194 A N 0.081 122.905 122.820 0.008 0.000 1.908 194 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 194 A C 2.026 179.615 177.584 0.008 0.000 1.181 194 A CA 1.992 54.027 52.037 -0.004 0.000 0.627 194 A CB -0.619 18.363 19.000 -0.031 0.000 0.818 194 A HN 0.706 nan 8.150 nan 0.000 0.445 195 E N -0.324 119.890 120.200 0.024 0.000 2.085 195 E HA -0.152 4.196 4.350 -0.005 0.000 0.194 195 E C 1.752 178.354 176.600 0.003 0.000 0.994 195 E CA 1.600 58.015 56.400 0.024 0.000 0.801 195 E CB -0.182 29.548 29.700 0.051 0.000 0.743 195 E HN 0.284 nan 8.360 nan 0.000 0.453 196 V N 0.565 120.480 119.914 0.003 0.000 2.515 196 V HA -0.219 3.898 4.120 -0.005 0.000 0.250 196 V C 2.266 178.314 176.094 -0.077 0.000 1.058 196 V CA 1.596 63.875 62.300 -0.035 0.000 1.064 196 V CB -0.301 31.507 31.823 -0.025 0.000 0.675 196 V HN 0.347 nan 8.190 nan 0.000 0.461 197 M N -0.441 119.123 119.600 -0.061 0.000 2.193 197 M HA -0.081 4.397 4.480 -0.005 0.000 0.265 197 M C 1.982 178.219 176.300 -0.106 0.000 1.071 197 M CA 1.591 56.832 55.300 -0.098 0.000 1.140 197 M CB -0.438 32.133 32.600 -0.049 0.000 1.369 197 M HN 0.227 nan 8.290 nan 0.000 0.423 198 E N -0.311 119.876 120.200 -0.022 0.000 2.331 198 E HA -0.161 4.186 4.350 -0.005 0.000 0.199 198 E C 1.712 178.323 176.600 0.018 0.000 1.008 198 E CA 0.717 57.146 56.400 0.048 0.000 0.843 198 E CB -0.242 29.489 29.700 0.053 0.000 0.761 198 E HN 0.461 nan 8.360 nan 0.000 0.507 199 L N -1.107 120.063 121.223 -0.088 0.000 2.395 199 L HA 0.006 4.343 4.340 -0.005 0.000 0.218 199 L C 1.543 178.225 176.870 -0.313 0.000 1.130 199 L CA 0.746 55.523 54.840 -0.105 0.000 0.826 199 L CB 0.051 42.061 42.059 -0.082 0.000 0.941 199 L HN 0.408 nan 8.230 nan 0.000 0.451 200 G N -0.553 107.820 108.800 -0.711 0.000 2.184 200 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.206 200 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.206 200 G C 0.263 174.759 174.900 -0.673 0.000 0.995 200 G CA -0.428 43.788 45.100 -1.472 0.000 0.651 200 G HN 0.132 nan 8.290 nan 0.000 0.511 201 L N 0.498 121.491 121.223 -0.383 0.000 2.473 201 L HA 0.309 4.646 4.340 -0.005 0.000 0.268 201 L C 1.615 178.319 176.870 -0.277 0.000 1.215 201 L CA 0.146 54.842 54.840 -0.240 0.000 0.823 201 L CB 0.321 42.281 42.059 -0.165 0.000 1.099 201 L HN 0.108 nan 8.230 nan 0.000 0.483 202 D N 0.365 120.607 120.400 -0.263 0.000 2.085 202 D HA 0.101 4.738 4.640 -0.005 0.000 0.199 202 D C 0.284 176.191 176.300 -0.654 0.000 0.981 202 D CA 1.405 55.152 54.000 -0.422 0.000 0.834 202 D CB 0.216 40.799 40.800 -0.361 0.000 0.992 202 D HN 0.628 nan 8.370 nan 0.000 0.457 203 A N -0.779 121.707 122.820 -0.557 0.000 2.552 203 A HA 0.698 5.015 4.320 -0.005 0.000 0.288 203 A C -1.742 175.709 177.584 -0.222 0.000 1.193 203 A CA -0.580 51.149 52.037 -0.513 0.000 0.713 203 A CB 1.688 20.211 19.000 -0.795 0.000 1.305 203 A HN 0.020 nan 8.150 nan 0.000 0.424 204 V N 0.125 119.967 119.914 -0.120 0.000 2.760 204 V HA 0.689 4.806 4.120 -0.005 0.000 0.309 204 V C -1.628 174.455 176.094 -0.018 0.000 1.077 204 V CA -0.581 61.694 62.300 -0.041 0.000 0.910 204 V CB 1.669 33.499 31.823 0.012 0.000 1.008 204 V HN 0.937 nan 8.190 nan 0.000 0.424 205 L N 6.882 128.091 121.223 -0.023 0.000 2.318 205 L HA 0.717 5.054 4.340 -0.005 0.000 0.277 205 L C -1.282 175.542 176.870 -0.077 0.000 1.008 205 L CA -0.373 54.444 54.840 -0.038 0.000 0.846 205 L CB 1.563 43.606 42.059 -0.028 0.000 1.220 205 L HN 0.545 nan 8.230 nan 0.000 0.423 206 V N 5.342 125.172 119.914 -0.140 0.000 2.459 206 V HA 0.364 4.481 4.120 -0.005 0.000 0.295 206 V C 0.017 175.998 176.094 -0.188 0.000 1.029 206 V CA -0.300 61.848 62.300 -0.253 0.000 0.874 206 V CB 1.673 33.130 31.823 -0.609 0.000 0.985 206 V HN 0.907 nan 8.190 nan 0.000 0.438 207 N N 2.190 120.800 118.700 -0.151 0.000 3.251 207 N HA -0.028 4.709 4.740 -0.005 0.000 0.227 207 N C 1.474 176.903 175.510 -0.134 0.000 1.084 207 N CA 0.645 53.639 53.050 -0.093 0.000 1.167 207 N CB 0.680 39.126 38.487 -0.069 0.000 1.548 207 N HN 0.592 nan 8.380 nan 0.000 0.592 208 T N 1.085 115.573 114.554 -0.111 0.000 2.635 208 T HA -0.152 4.195 4.350 -0.005 0.000 0.267 208 T C 1.884 176.529 174.700 -0.091 0.000 1.040 208 T CA 1.602 63.640 62.100 -0.103 0.000 1.156 208 T CB -0.633 68.203 68.868 -0.053 0.000 0.863 208 T HN 0.459 nan 8.240 nan 0.000 0.430 209 A N 0.530 123.318 122.820 -0.053 0.000 2.032 209 A HA -0.055 4.262 4.320 -0.005 0.000 0.221 209 A C 2.266 179.867 177.584 0.028 0.000 1.165 209 A CA 1.310 53.374 52.037 0.044 0.000 0.645 209 A CB -0.707 18.394 19.000 0.168 0.000 0.807 209 A HN 0.576 nan 8.150 nan 0.000 0.453 210 I N -1.367 119.144 120.570 -0.098 0.000 2.429 210 I HA -0.064 4.103 4.170 -0.005 0.000 0.247 210 I C 2.869 178.907 176.117 -0.131 0.000 1.099 210 I CA 0.801 62.074 61.300 -0.046 0.000 1.422 210 I CB -0.294 37.682 38.000 -0.039 0.000 1.112 210 I HN 0.300 nan 8.210 nan 0.000 0.430 211 A N 0.149 122.736 122.820 -0.388 0.000 1.969 211 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 211 A C 1.850 179.246 177.584 -0.313 0.000 1.169 211 A CA 1.219 52.840 52.037 -0.694 0.000 0.635 211 A CB -0.325 17.937 19.000 -1.229 0.000 0.810 211 A HN 0.337 nan 8.150 nan 0.000 0.445 212 E N 0.077 120.162 120.200 -0.191 0.000 2.359 212 E HA 0.301 4.648 4.350 -0.005 0.000 0.187 212 E C 0.212 176.787 176.600 -0.043 0.000 1.081 212 E CA 0.301 56.642 56.400 -0.099 0.000 0.929 212 E CB -0.130 29.530 29.700 -0.066 0.000 1.086 212 E HN 0.542 nan 8.360 nan 0.000 0.462 213 A N 0.686 123.485 122.820 -0.035 0.000 2.320 213 A HA 0.243 4.560 4.320 -0.005 0.000 0.334 213 A C 1.192 178.781 177.584 0.009 0.000 1.147 213 A CA -0.578 51.463 52.037 0.007 0.000 0.820 213 A CB 1.053 20.077 19.000 0.039 0.000 1.218 213 A HN -0.106 nan 8.150 nan 0.000 0.482 214 Q N 0.521 120.331 119.800 0.016 0.000 2.096 214 Q HA -0.155 4.183 4.340 -0.005 0.000 0.208 214 Q C -0.149 175.866 176.000 0.025 0.000 0.993 214 Q CA 1.663 57.476 55.803 0.016 0.000 0.862 214 Q CB -0.029 28.718 28.738 0.016 0.000 0.915 214 Q HN 0.761 nan 8.270 nan 0.000 0.416 215 D N -0.663 119.758 120.400 0.034 0.000 2.432 215 D HA 0.171 4.808 4.640 -0.005 0.000 0.265 215 D C -1.965 174.373 176.300 0.065 0.000 1.160 215 D CA -2.015 52.013 54.000 0.046 0.000 0.911 215 D CB 1.385 42.210 40.800 0.042 0.000 1.052 215 D HN -0.152 nan 8.370 nan 0.000 0.508 216 P HA -0.102 nan 4.420 nan 0.000 0.215 216 P C -1.631 175.750 177.300 0.135 0.000 1.157 216 P CA 1.153 64.318 63.100 0.109 0.000 0.874 216 P CB -0.420 31.371 31.700 0.151 0.000 0.790 217 P HA -0.181 nan 4.420 nan 0.000 0.214 217 P C 1.589 178.944 177.300 0.092 0.000 1.163 217 P CA 2.238 65.399 63.100 0.102 0.000 0.883 217 P CB -0.728 31.019 31.700 0.079 0.000 0.788 218 A N -0.936 121.931 122.820 0.078 0.000 1.908 218 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 218 A C 2.227 179.863 177.584 0.087 0.000 1.181 218 A CA 2.388 54.466 52.037 0.068 0.000 0.627 218 A CB -1.518 17.512 19.000 0.051 0.000 0.818 218 A HN 0.156 nan 8.150 nan 0.000 0.445 219 M N -0.229 119.438 119.600 0.111 0.000 2.419 219 M HA 0.182 4.659 4.480 -0.005 0.000 0.264 219 M C 1.945 178.401 176.300 0.259 0.000 1.082 219 M CA 1.308 56.708 55.300 0.166 0.000 1.119 219 M CB -0.444 32.258 32.600 0.170 0.000 1.398 219 M HN 0.340 nan 8.290 nan 0.000 0.453 220 A N -0.543 122.392 122.820 0.191 0.000 1.969 220 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 220 A C 2.135 179.827 177.584 0.180 0.000 1.169 220 A CA 1.771 53.919 52.037 0.184 0.000 0.635 220 A CB -0.741 18.339 19.000 0.134 0.000 0.810 220 A HN 0.653 nan 8.150 nan 0.000 0.445 221 E N -0.245 120.036 120.200 0.134 0.000 2.072 221 E HA -0.036 4.311 4.350 -0.005 0.000 0.190 221 E C 2.224 178.882 176.600 0.098 0.000 0.982 221 E CA 0.731 57.192 56.400 0.102 0.000 0.803 221 E CB -0.194 29.548 29.700 0.070 0.000 0.755 221 E HN 0.533 nan 8.360 nan 0.000 0.453 222 A N 0.525 123.397 122.820 0.086 0.000 1.917 222 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 222 A C 1.906 179.485 177.584 -0.009 0.000 1.182 222 A CA 1.301 53.346 52.037 0.012 0.000 0.633 222 A CB -0.917 18.063 19.000 -0.033 0.000 0.819 222 A HN 0.346 nan 8.150 nan 0.000 0.448 223 F N -0.279 119.681 119.950 0.017 0.000 2.216 223 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 223 F C 2.455 178.268 175.800 0.022 0.000 1.085 223 F CA 1.696 59.708 58.000 0.019 0.000 1.326 223 F CB -0.158 38.860 39.000 0.031 0.000 1.027 223 F HN 0.218 nan 8.300 nan 0.000 0.497 224 R N 0.662 121.290 120.500 0.214 0.000 2.070 224 R HA -0.174 4.163 4.340 -0.005 0.000 0.233 224 R C 2.189 178.539 176.300 0.085 0.000 1.137 224 R CA 1.701 57.882 56.100 0.134 0.000 0.945 224 R CB -0.685 29.679 30.300 0.107 0.000 0.845 224 R HN 0.301 nan 8.270 nan 0.000 0.430 225 L N 0.520 121.776 121.223 0.056 0.000 2.042 225 L HA -0.168 4.169 4.340 -0.005 0.000 0.210 225 L C 2.833 179.708 176.870 0.009 0.000 1.076 225 L CA 1.446 56.301 54.840 0.025 0.000 0.749 225 L CB -0.653 41.410 42.059 0.006 0.000 0.893 225 L HN 0.351 nan 8.230 nan 0.000 0.432 226 A N -0.300 122.510 122.820 -0.017 0.000 1.877 226 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 226 A C 2.300 179.883 177.584 -0.001 0.000 1.186 226 A CA 1.895 53.902 52.037 -0.049 0.000 0.620 226 A CB -0.857 18.048 19.000 -0.158 0.000 0.822 226 A HN 0.207 nan 8.150 nan 0.000 0.443 227 V N -0.075 119.867 119.914 0.046 0.000 2.626 227 V HA -0.216 3.901 4.120 -0.005 0.000 0.252 227 V C 2.348 178.460 176.094 0.031 0.000 1.067 227 V CA 2.060 64.389 62.300 0.049 0.000 1.081 227 V CB -0.725 31.148 31.823 0.084 0.000 0.686 227 V HN 0.614 nan 8.190 nan 0.000 0.468 228 E N 0.201 120.424 120.200 0.039 0.000 2.072 228 E HA -0.152 4.195 4.350 -0.005 0.000 0.191 228 E C 2.371 178.989 176.600 0.030 0.000 0.985 228 E CA 1.219 57.641 56.400 0.037 0.000 0.801 228 E CB -0.246 29.478 29.700 0.041 0.000 0.750 228 E HN 0.593 nan 8.360 nan 0.000 0.452 229 A N 0.881 123.712 122.820 0.020 0.000 1.902 229 A HA -0.095 4.222 4.320 -0.005 0.000 0.217 229 A C 2.378 179.976 177.584 0.023 0.000 1.181 229 A CA 1.707 53.753 52.037 0.015 0.000 0.623 229 A CB -1.013 17.987 19.000 -0.001 0.000 0.818 229 A HN 0.372 nan 8.150 nan 0.000 0.443 230 G N -0.556 108.256 108.800 0.019 0.000 2.408 230 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.217 230 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.217 230 G C 1.689 176.623 174.900 0.056 0.000 1.150 230 G CA 1.183 46.299 45.100 0.027 0.000 0.776 230 G HN 0.519 nan 8.290 nan 0.000 0.542 231 R N 0.819 121.346 120.500 0.045 0.000 2.096 231 R HA 0.065 4.402 4.340 -0.005 0.000 0.235 231 R C 2.320 178.695 176.300 0.125 0.000 1.127 231 R CA 1.589 57.736 56.100 0.077 0.000 0.968 231 R CB -0.438 29.883 30.300 0.035 0.000 0.861 231 R HN 0.316 nan 8.270 nan 0.000 0.440 232 K N -0.495 119.951 120.400 0.076 0.000 2.103 232 K HA 0.044 4.361 4.320 -0.005 0.000 0.204 232 K C 2.012 178.643 176.600 0.052 0.000 1.052 232 K CA 1.213 57.534 56.287 0.057 0.000 0.945 232 K CB -0.157 32.365 32.500 0.037 0.000 0.722 232 K HN 0.256 nan 8.250 nan 0.000 0.443 233 A N 0.697 123.555 122.820 0.063 0.000 1.908 233 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 233 A C 2.061 179.692 177.584 0.078 0.000 1.181 233 A CA 1.471 53.541 52.037 0.055 0.000 0.627 233 A CB -0.802 18.232 19.000 0.055 0.000 0.818 233 A HN 0.451 nan 8.150 nan 0.000 0.445 234 Y N 0.553 120.851 120.300 -0.004 0.000 2.145 234 Y HA -0.152 4.395 4.550 -0.006 0.000 0.286 234 Y C 1.872 177.772 175.900 0.000 0.000 1.145 234 Y CA 1.871 59.969 58.100 -0.003 0.000 1.148 234 Y CB -0.385 38.070 38.460 -0.008 0.000 0.981 234 Y HN 0.205 nan 8.280 nan 0.000 0.507 235 L N -0.270 120.871 121.223 -0.137 0.000 2.217 235 L HA -0.083 4.254 4.340 -0.005 0.000 0.211 235 L C 2.502 179.282 176.870 -0.151 0.000 1.107 235 L CA 0.889 55.600 54.840 -0.214 0.000 0.783 235 L CB -0.734 41.294 42.059 -0.051 0.000 0.919 235 L HN 0.325 nan 8.230 nan 0.000 0.442 236 A N 0.077 122.847 122.820 -0.084 0.000 2.235 236 A HA 0.267 4.584 4.320 -0.005 0.000 0.208 236 A C 1.367 178.910 177.584 -0.068 0.000 1.172 236 A CA 0.600 52.603 52.037 -0.057 0.000 0.786 236 A CB -0.657 18.329 19.000 -0.023 0.000 0.804 236 A HN 0.436 nan 8.150 nan 0.000 0.479 237 G N 0.600 109.336 108.800 -0.107 0.000 2.547 237 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.226 237 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.226 237 G C -2.141 172.736 174.900 -0.038 0.000 0.871 237 G CA -0.231 44.816 45.100 -0.088 0.000 1.142 237 G HN 0.416 nan 8.290 nan 0.000 0.362 238 P HA 0.396 nan 4.420 nan 0.000 0.270 238 P C 1.044 178.344 177.300 0.001 0.000 1.223 238 P CA -0.384 62.718 63.100 0.003 0.000 0.785 238 P CB 0.407 32.121 31.700 0.024 0.000 0.923 239 M N 0.237 119.838 119.600 0.002 0.000 2.232 239 M HA 0.259 4.736 4.480 -0.005 0.000 0.321 239 M C -0.012 176.292 176.300 0.005 0.000 1.101 239 M CA 0.426 55.727 55.300 0.001 0.000 1.181 239 M CB 0.430 33.031 32.600 0.001 0.000 1.432 239 M HN 0.096 nan 8.290 nan 0.000 0.457 240 R N 2.113 122.615 120.500 0.004 0.000 2.198 240 R HA 0.445 4.782 4.340 -0.005 0.000 0.339 240 R C -2.056 174.247 176.300 0.005 0.000 1.020 240 R CA -1.597 54.506 56.100 0.006 0.000 0.864 240 R CB -0.116 30.187 30.300 0.005 0.000 1.105 240 R HN 0.621 nan 8.270 nan 0.000 0.463 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.103 63.100 0.005 0.000 0.800 241 P CB 0.000 31.703 31.700 0.006 0.000 0.726