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 3lzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MREDTKVYDI TIIGGGPVGL FTAFYGGMRQ ASVKIIESLP QLGGQLSALY DATA SEQUENCE PEKYIYDVAG FPKIRAQELI NNLKEQMAKF DQTICLEQAV ESVEKQADGV DATA SEQUENCE FKLVTNEETH YSKTVIITAG NGAFKPRKLE LENAEQYEGK NLHYFVDDLQ DATA SEQUENCE KFAGRRVAIL GGGDSAVDWA LMLEPIAKEV SIIHRRDKFR AHEHSVENLH DATA SEQUENCE ASKVNVLTPF VPAELIGEDK IEQLVLEEVK GDRKEILEID DLIVNYGFVS DATA SEQUENCE SLGPIKNWGL DIEKNSIVVK STMETNIEGF FAAGDICTYE GKVNLIASGF DATA SEQUENCE GEAPTAVNNA KAYMDPKARV QPLHSTSLF 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 R N 1.796 122.272 120.500 -0.040 0.000 2.939 2 R HA 0.935 5.290 4.340 0.025 0.000 0.254 2 R C -1.099 175.149 176.300 -0.087 0.000 1.123 2 R CA -1.002 55.071 56.100 -0.045 0.000 1.020 2 R CB 1.893 32.173 30.300 -0.034 0.000 1.206 2 R HN 0.702 nan 8.270 nan 0.000 0.491 3 E N 0.506 120.666 120.200 -0.067 0.000 2.275 3 E HA 0.139 4.504 4.350 0.025 0.000 0.270 3 E C -1.743 174.833 176.600 -0.039 0.000 0.882 3 E CA -0.756 55.600 56.400 -0.074 0.000 0.758 3 E CB 1.931 31.645 29.700 0.023 0.000 1.195 3 E HN 0.574 nan 8.360 nan 0.000 0.419 4 D N 3.161 123.515 120.400 -0.078 0.000 2.454 4 D HA 0.095 4.750 4.640 0.025 0.000 0.225 4 D C 0.719 177.147 176.300 0.214 0.000 1.081 4 D CA -0.324 53.706 54.000 0.050 0.000 0.864 4 D CB 1.374 42.199 40.800 0.042 0.000 1.040 4 D HN 0.509 nan 8.370 nan 0.000 0.517 5 T N 0.839 115.513 114.554 0.199 0.000 3.085 5 T HA -0.026 4.339 4.350 0.025 0.000 0.263 5 T C 1.002 175.801 174.700 0.166 0.000 1.127 5 T CA 0.054 62.277 62.100 0.204 0.000 1.103 5 T CB -0.052 68.858 68.868 0.070 0.000 0.921 5 T HN 0.254 nan 8.240 nan 0.000 0.510 6 K N 2.001 122.510 120.400 0.181 0.000 2.436 6 K HA 0.225 4.560 4.320 0.025 0.000 0.282 6 K C -0.788 175.933 176.600 0.200 0.000 1.044 6 K CA -0.324 56.027 56.287 0.107 0.000 1.028 6 K CB 0.416 32.938 32.500 0.038 0.000 0.919 6 K HN 0.048 nan 8.250 nan 0.000 0.474 7 V N 6.789 126.754 119.914 0.086 0.000 2.405 7 V HA 0.077 4.212 4.120 0.025 0.000 0.264 7 V C -0.331 175.804 176.094 0.068 0.000 1.048 7 V CA -0.392 61.999 62.300 0.151 0.000 0.966 7 V CB -0.462 31.406 31.823 0.076 0.000 1.015 7 V HN 0.602 nan 8.190 nan 0.000 0.477 8 Y N 2.772 123.131 120.300 0.099 0.000 2.301 8 Y HA 0.142 4.708 4.550 0.027 0.000 0.328 8 Y C 1.503 177.435 175.900 0.053 0.000 1.242 8 Y CA -0.200 57.936 58.100 0.059 0.000 1.323 8 Y CB 0.849 39.335 38.460 0.042 0.000 1.266 8 Y HN 0.589 nan 8.280 nan 0.000 0.527 9 D N 1.324 121.810 120.400 0.144 0.000 2.084 9 D HA -0.030 4.625 4.640 0.025 0.000 0.196 9 D C -0.004 176.361 176.300 0.108 0.000 0.985 9 D CA 1.731 55.792 54.000 0.101 0.000 0.826 9 D CB 0.209 41.034 40.800 0.042 0.000 0.978 9 D HN 0.327 nan 8.370 nan 0.000 0.456 10 I N 0.110 120.740 120.570 0.099 0.000 2.499 10 I HA 0.188 4.373 4.170 0.025 0.000 0.288 10 I C -0.724 175.398 176.117 0.008 0.000 1.048 10 I CA -0.328 60.990 61.300 0.030 0.000 1.062 10 I CB 2.530 40.524 38.000 -0.009 0.000 1.238 10 I HN -0.345 nan 8.210 nan 0.000 0.426 11 T N 6.808 121.318 114.554 -0.072 0.000 2.792 11 T HA 0.602 4.967 4.350 0.025 0.000 0.280 11 T C -0.244 174.368 174.700 -0.147 0.000 0.990 11 T CA -0.330 61.682 62.100 -0.147 0.000 0.960 11 T CB 1.241 69.990 68.868 -0.199 0.000 0.939 11 T HN 0.263 nan 8.240 nan 0.000 0.439 12 I N 3.941 124.441 120.570 -0.116 0.000 2.339 12 I HA 0.410 4.595 4.170 0.025 0.000 0.290 12 I C -0.132 175.955 176.117 -0.049 0.000 0.994 12 I CA -0.758 60.512 61.300 -0.051 0.000 1.191 12 I CB 1.320 39.315 38.000 -0.008 0.000 1.343 12 I HN 0.491 nan 8.210 nan 0.000 0.458 13 I N 6.393 126.962 120.570 -0.001 0.000 2.281 13 I HA 0.480 4.665 4.170 0.025 0.000 0.293 13 I C 0.622 176.778 176.117 0.064 0.000 1.085 13 I CA -0.059 61.261 61.300 0.035 0.000 1.257 13 I CB 0.415 38.488 38.000 0.121 0.000 1.430 13 I HN 0.847 nan 8.210 nan 0.000 0.489 14 G N 3.697 112.522 108.800 0.042 0.000 3.226 14 G HA2 0.022 3.997 3.960 0.025 0.000 0.685 14 G HA3 0.022 3.997 3.960 0.025 0.000 0.685 14 G C -0.070 174.865 174.900 0.059 0.000 1.207 14 G CA -0.537 44.596 45.100 0.055 0.000 0.877 14 G HN 0.905 nan 8.290 nan 0.000 0.585 15 G N 0.803 109.638 108.800 0.058 0.000 4.125 15 G HA2 0.680 4.656 3.960 0.025 0.000 0.301 15 G HA3 0.680 4.656 3.960 0.025 0.000 0.301 15 G C 0.904 175.848 174.900 0.074 0.000 1.273 15 G CA 0.927 46.065 45.100 0.064 0.000 1.095 15 G HN 1.283 nan 8.290 nan 0.000 0.582 16 G N 0.798 109.651 108.800 0.088 0.000 2.553 16 G HA2 0.426 4.401 3.960 0.025 0.000 0.278 16 G HA3 0.426 4.401 3.960 0.025 0.000 0.278 16 G C -0.397 174.568 174.900 0.109 0.000 1.349 16 G CA -0.677 44.474 45.100 0.085 0.000 1.037 16 G HN 0.027 nan 8.290 nan 0.000 0.508 17 P HA -0.104 nan 4.420 nan 0.000 0.216 17 P C 1.942 179.439 177.300 0.329 0.000 1.150 17 P CA 1.014 64.226 63.100 0.188 0.000 0.837 17 P CB 0.006 31.742 31.700 0.060 0.000 0.786 18 V N 0.451 120.488 119.914 0.204 0.000 2.453 18 V HA -0.098 4.037 4.120 0.025 0.000 0.247 18 V C 2.905 179.175 176.094 0.293 0.000 1.048 18 V CA 2.298 64.768 62.300 0.283 0.000 1.049 18 V CB -1.901 30.012 31.823 0.151 0.000 0.672 18 V HN 0.163 nan 8.190 nan 0.000 0.457 19 G N -0.028 108.894 108.800 0.202 0.000 2.422 19 G HA2 -0.190 3.785 3.960 0.025 0.000 0.218 19 G HA3 -0.190 3.785 3.960 0.025 0.000 0.218 19 G C 1.579 176.596 174.900 0.194 0.000 1.146 19 G CA 0.856 46.056 45.100 0.166 0.000 0.769 19 G HN 0.461 nan 8.290 nan 0.000 0.547 20 L N -0.966 120.395 121.223 0.231 0.000 2.017 20 L HA 0.016 4.372 4.340 0.025 0.000 0.208 20 L C 2.552 179.631 176.870 0.350 0.000 1.073 20 L CA 0.947 55.935 54.840 0.247 0.000 0.745 20 L CB -0.455 41.736 42.059 0.220 0.000 0.894 20 L HN 0.186 nan 8.230 nan 0.000 0.432 21 F N 0.966 121.069 119.950 0.255 0.000 2.146 21 F HA -0.174 4.367 4.527 0.024 0.000 0.298 21 F C 2.520 178.534 175.800 0.356 0.000 1.096 21 F CA 1.692 59.861 58.000 0.282 0.000 1.275 21 F CB -0.621 38.511 39.000 0.220 0.000 1.008 21 F HN -0.037 nan 8.300 nan 0.000 0.480 22 T N 0.558 115.256 114.554 0.239 0.000 2.699 22 T HA -0.251 4.114 4.350 0.025 0.000 0.268 22 T C 2.230 176.972 174.700 0.070 0.000 1.036 22 T CA 1.649 63.810 62.100 0.102 0.000 1.147 22 T CB -0.897 68.042 68.868 0.119 0.000 0.862 22 T HN 0.339 nan 8.240 nan 0.000 0.446 23 A N 1.023 123.916 122.820 0.121 0.000 1.898 23 A HA 0.014 4.350 4.320 0.025 0.000 0.216 23 A C 2.020 179.667 177.584 0.105 0.000 1.181 23 A CA 1.377 53.472 52.037 0.097 0.000 0.620 23 A CB -0.954 18.120 19.000 0.123 0.000 0.819 23 A HN 0.502 nan 8.150 nan 0.000 0.442 24 F N -0.857 119.130 119.950 0.062 0.000 2.095 24 F HA -0.234 4.308 4.527 0.025 0.000 0.298 24 F C 2.100 177.851 175.800 -0.081 0.000 1.104 24 F CA 2.032 60.090 58.000 0.096 0.000 1.232 24 F CB -0.584 38.490 39.000 0.123 0.000 0.987 24 F HN 0.303 nan 8.300 nan 0.000 0.475 25 Y N 0.894 120.955 120.300 -0.398 0.000 2.242 25 Y HA -0.012 4.553 4.550 0.025 0.000 0.291 25 Y C 2.643 178.264 175.900 -0.465 0.000 1.137 25 Y CA 1.513 59.291 58.100 -0.536 0.000 1.181 25 Y CB -0.986 37.216 38.460 -0.430 0.000 0.989 25 Y HN 0.158 nan 8.280 nan 0.000 0.527 26 G N -0.748 107.922 108.800 -0.216 0.000 2.476 26 G HA2 -0.313 3.662 3.960 0.025 0.000 0.218 26 G HA3 -0.313 3.662 3.960 0.025 0.000 0.218 26 G C 1.979 176.615 174.900 -0.440 0.000 1.164 26 G CA 0.972 45.933 45.100 -0.232 0.000 0.768 26 G HN 0.557 nan 8.290 nan 0.000 0.560 27 G N 0.456 108.870 108.800 -0.643 0.000 2.418 27 G HA2 -0.210 3.765 3.960 0.025 0.000 0.217 27 G HA3 -0.210 3.765 3.960 0.025 0.000 0.217 27 G C 1.854 175.707 174.900 -1.744 0.000 1.158 27 G CA 1.100 45.459 45.100 -1.234 0.000 0.771 27 G HN 0.284 nan 8.290 nan 0.000 0.545 28 M N 0.168 118.846 119.600 -1.537 0.000 2.106 28 M HA -0.027 4.468 4.480 0.025 0.000 0.259 28 M C 1.881 177.786 176.300 -0.659 0.000 1.068 28 M CA 1.088 55.773 55.300 -1.025 0.000 1.100 28 M CB -0.580 31.301 32.600 -1.198 0.000 1.351 28 M HN 0.053 nan 8.290 nan 0.000 0.404 29 R N 0.945 121.125 120.500 -0.533 0.000 2.449 29 R HA 0.134 4.489 4.340 0.025 0.000 0.262 29 R C 0.148 176.283 176.300 -0.274 0.000 1.006 29 R CA 0.006 55.926 56.100 -0.300 0.000 1.104 29 R CB -0.581 29.623 30.300 -0.161 0.000 1.206 29 R HN 0.514 nan 8.270 nan 0.000 0.538 30 Q N -0.998 118.583 119.800 -0.364 0.000 2.457 30 Q HA -0.200 4.156 4.340 0.025 0.000 0.283 30 Q C -0.516 175.373 176.000 -0.186 0.000 1.234 30 Q CA 0.996 56.641 55.803 -0.263 0.000 0.877 30 Q CB -1.560 27.069 28.738 -0.182 0.000 1.250 30 Q HN 0.392 nan 8.270 nan 0.000 0.481 31 A N 0.849 123.550 122.820 -0.198 0.000 2.312 31 A HA 0.616 4.951 4.320 0.025 0.000 0.326 31 A C 0.522 178.058 177.584 -0.080 0.000 1.172 31 A CA 0.002 51.970 52.037 -0.114 0.000 0.821 31 A CB 0.974 19.919 19.000 -0.093 0.000 1.166 31 A HN 0.408 nan 8.150 nan 0.000 0.493 32 S N 0.907 116.590 115.700 -0.029 0.000 2.531 32 S HA 0.494 4.979 4.470 0.025 0.000 0.279 32 S C -0.254 174.454 174.600 0.178 0.000 1.305 32 S CA -0.424 57.796 58.200 0.033 0.000 1.058 32 S CB 0.611 63.758 63.200 -0.089 0.000 0.899 32 S HN 0.792 nan 8.310 nan 0.000 0.493 33 V N 3.352 123.413 119.914 0.245 0.000 2.638 33 V HA 0.577 4.713 4.120 0.025 0.000 0.306 33 V C -0.209 175.943 176.094 0.097 0.000 1.052 33 V CA -0.779 61.621 62.300 0.165 0.000 0.885 33 V CB 1.983 33.838 31.823 0.053 0.000 0.999 33 V HN 0.996 nan 8.190 nan 0.000 0.424 34 K N 4.443 124.757 120.400 -0.144 0.000 2.324 34 K HA 0.717 5.052 4.320 0.025 0.000 0.253 34 K C -1.526 174.947 176.600 -0.210 0.000 0.932 34 K CA -0.651 55.425 56.287 -0.352 0.000 0.799 34 K CB 1.776 33.793 32.500 -0.805 0.000 1.154 34 K HN 0.631 nan 8.250 nan 0.000 0.425 35 I N 5.696 126.174 120.570 -0.153 0.000 2.378 35 I HA 0.343 4.528 4.170 0.025 0.000 0.291 35 I C -0.447 175.587 176.117 -0.139 0.000 0.992 35 I CA -0.835 60.402 61.300 -0.105 0.000 1.154 35 I CB 1.546 39.528 38.000 -0.030 0.000 1.315 35 I HN 0.471 nan 8.210 nan 0.000 0.448 36 I N 5.723 126.205 120.570 -0.146 0.000 2.362 36 I HA 0.347 4.532 4.170 0.025 0.000 0.289 36 I C -0.414 175.667 176.117 -0.058 0.000 0.994 36 I CA -0.462 60.750 61.300 -0.148 0.000 1.158 36 I CB 1.673 39.529 38.000 -0.239 0.000 1.315 36 I HN 0.494 nan 8.210 nan 0.000 0.451 37 E N 4.113 124.292 120.200 -0.034 0.000 2.234 37 E HA 0.293 4.658 4.350 0.025 0.000 0.266 37 E C 0.252 176.858 176.600 0.010 0.000 0.877 37 E CA -0.469 55.932 56.400 0.001 0.000 0.758 37 E CB 2.058 31.759 29.700 0.002 0.000 1.170 37 E HN 0.424 nan 8.360 nan 0.000 0.415 38 S N 4.065 119.789 115.700 0.041 0.000 2.382 38 S HA 0.046 4.531 4.470 0.025 0.000 0.228 38 S C 0.857 175.485 174.600 0.047 0.000 1.027 38 S CA 0.636 58.869 58.200 0.055 0.000 0.991 38 S CB -0.185 63.067 63.200 0.087 0.000 0.823 38 S HN 0.547 nan 8.310 nan 0.000 0.469 39 L N 1.123 122.371 121.223 0.042 0.000 2.454 39 L HA 0.310 4.666 4.340 0.025 0.000 0.256 39 L C -1.786 175.012 176.870 -0.120 0.000 1.136 39 L CA -1.883 52.955 54.840 -0.003 0.000 0.804 39 L CB 0.357 42.413 42.059 -0.005 0.000 1.181 39 L HN 0.014 nan 8.230 nan 0.000 0.469 40 P HA -0.025 nan 4.420 nan 0.000 0.249 40 P C -1.098 175.908 177.300 -0.490 0.000 1.241 40 P CA 0.391 63.165 63.100 -0.543 0.000 0.781 40 P CB 0.162 31.152 31.700 -1.183 0.000 1.088 41 Q N -1.585 118.069 119.800 -0.243 0.000 2.416 41 Q HA 0.536 4.891 4.340 0.025 0.000 0.281 41 Q C -1.120 174.857 176.000 -0.038 0.000 1.067 41 Q CA -1.083 54.681 55.803 -0.065 0.000 0.809 41 Q CB 1.120 29.910 28.738 0.088 0.000 1.418 41 Q HN -0.142 nan 8.270 nan 0.000 0.411 42 L N 0.473 121.693 121.223 -0.007 0.000 2.439 42 L HA 0.672 5.027 4.340 0.025 0.000 0.259 42 L C 0.982 177.842 176.870 -0.017 0.000 1.129 42 L CA 0.393 55.234 54.840 0.002 0.000 0.803 42 L CB 0.905 42.978 42.059 0.023 0.000 1.161 42 L HN 1.146 nan 8.230 nan 0.000 0.462 43 G N -0.401 108.392 108.800 -0.012 0.000 2.367 43 G HA2 0.062 4.037 3.960 0.025 0.000 0.181 43 G HA3 0.062 4.037 3.960 0.025 0.000 0.181 43 G C 0.585 175.448 174.900 -0.061 0.000 1.000 43 G CA -0.095 44.977 45.100 -0.046 0.000 0.693 43 G HN 1.318 nan 8.290 nan 0.000 0.480 44 G N 0.468 109.257 108.800 -0.018 0.000 2.596 44 G HA2 -0.337 3.638 3.960 0.025 0.000 0.295 44 G HA3 -0.337 3.638 3.960 0.025 0.000 0.295 44 G C 0.943 175.856 174.900 0.021 0.000 1.240 44 G CA 1.387 46.548 45.100 0.102 0.000 0.985 44 G HN 1.099 nan 8.290 nan 0.000 0.555 45 Q N -0.419 119.490 119.800 0.182 0.000 2.170 45 Q HA 0.009 4.364 4.340 0.025 0.000 0.203 45 Q C 2.915 178.822 176.000 -0.156 0.000 0.976 45 Q CA 1.569 57.465 55.803 0.154 0.000 0.858 45 Q CB -0.167 28.762 28.738 0.319 0.000 0.907 45 Q HN 0.465 nan 8.270 nan 0.000 0.433 46 L N 0.041 121.053 121.223 -0.352 0.000 1.976 46 L HA -0.178 4.177 4.340 0.025 0.000 0.209 46 L C 2.356 178.888 176.870 -0.563 0.000 1.071 46 L CA 1.791 56.143 54.840 -0.814 0.000 0.746 46 L CB -0.796 40.940 42.059 -0.539 0.000 0.890 46 L HN 0.026 nan 8.230 nan 0.000 0.432 47 S N -0.725 114.764 115.700 -0.351 0.000 2.402 47 S HA -0.082 4.403 4.470 0.025 0.000 0.229 47 S C 2.046 176.460 174.600 -0.310 0.000 1.021 47 S CA 0.995 59.030 58.200 -0.275 0.000 0.974 47 S CB -0.344 62.739 63.200 -0.196 0.000 0.800 47 S HN 0.473 nan 8.310 nan 0.000 0.484 48 A N 0.600 123.143 122.820 -0.462 0.000 1.943 48 A HA 0.328 4.663 4.320 0.025 0.000 0.213 48 A C 1.837 179.247 177.584 -0.289 0.000 1.181 48 A CA 0.625 52.257 52.037 -0.675 0.000 0.653 48 A CB -0.160 17.950 19.000 -1.483 0.000 0.833 48 A HN 0.441 nan 8.150 nan 0.000 0.451 49 L N -2.305 118.828 121.223 -0.150 0.000 2.749 49 L HA 0.201 4.557 4.340 0.025 0.000 0.242 49 L C 0.323 177.336 176.870 0.238 0.000 1.103 49 L CA 0.222 55.123 54.840 0.102 0.000 0.906 49 L CB 0.506 42.700 42.059 0.225 0.000 1.228 49 L HN 0.668 nan 8.230 nan 0.000 0.517 50 Y N -3.464 116.814 120.300 -0.038 0.000 2.994 50 Y HA 0.375 4.939 4.550 0.024 0.000 0.245 50 Y C -2.464 173.401 175.900 -0.059 0.000 0.902 50 Y CA -1.958 56.127 58.100 -0.026 0.000 1.129 50 Y CB -1.102 37.355 38.460 -0.006 0.000 1.224 50 Y HN -0.167 nan 8.280 nan 0.000 0.649 51 P HA -0.206 nan 4.420 nan 0.000 0.220 51 P C 1.098 178.298 177.300 -0.166 0.000 1.148 51 P CA 1.955 64.927 63.100 -0.213 0.000 0.803 51 P CB 0.424 32.025 31.700 -0.166 0.000 0.782 52 E N -0.296 119.846 120.200 -0.096 0.000 2.442 52 E HA -0.012 4.353 4.350 0.025 0.000 0.195 52 E C 0.381 176.858 176.600 -0.204 0.000 1.030 52 E CA 0.494 56.814 56.400 -0.133 0.000 0.869 52 E CB -0.188 29.485 29.700 -0.045 0.000 0.857 52 E HN 0.095 nan 8.360 nan 0.000 0.505 53 K N 1.284 121.641 120.400 -0.073 0.000 2.185 53 K HA 0.184 4.519 4.320 0.025 0.000 0.271 53 K C -0.547 175.970 176.600 -0.139 0.000 1.013 53 K CA -0.612 55.658 56.287 -0.029 0.000 0.943 53 K CB 0.362 32.970 32.500 0.181 0.000 0.998 53 K HN 0.015 nan 8.250 nan 0.000 0.468 54 Y N 1.629 121.937 120.300 0.013 0.000 2.377 54 Y HA 0.164 4.730 4.550 0.026 0.000 0.330 54 Y C 0.817 176.618 175.900 -0.165 0.000 1.108 54 Y CA 0.005 58.006 58.100 -0.164 0.000 1.308 54 Y CB 0.322 38.595 38.460 -0.312 0.000 1.216 54 Y HN 0.291 nan 8.280 nan 0.000 0.518 55 I N 3.873 124.402 120.570 -0.068 0.000 2.412 55 I HA 0.150 4.335 4.170 0.025 0.000 0.296 55 I C -0.467 175.549 176.117 -0.168 0.000 0.987 55 I CA -0.407 60.893 61.300 -0.001 0.000 1.180 55 I CB 1.136 39.169 38.000 0.055 0.000 1.340 55 I HN 0.679 nan 8.210 nan 0.000 0.455 56 Y N 1.636 122.002 120.300 0.110 0.000 2.426 56 Y HA 0.045 4.610 4.550 0.025 0.000 0.249 56 Y C 1.042 176.998 175.900 0.094 0.000 1.103 56 Y CA -0.431 57.726 58.100 0.096 0.000 1.256 56 Y CB 0.357 38.854 38.460 0.062 0.000 1.208 56 Y HN 0.596 nan 8.280 nan 0.000 0.519 57 D N -0.508 120.022 120.400 0.217 0.000 2.593 57 D HA 0.140 4.796 4.640 0.025 0.000 0.241 57 D C -0.489 175.900 176.300 0.147 0.000 1.257 57 D CA 0.135 54.230 54.000 0.158 0.000 0.828 57 D CB -0.364 40.508 40.800 0.120 0.000 1.049 57 D HN -0.077 nan 8.370 nan 0.000 0.490 58 V N 1.019 121.047 119.914 0.190 0.000 2.439 58 V HA 0.600 4.736 4.120 0.025 0.000 0.282 58 V C 0.785 177.046 176.094 0.279 0.000 1.039 58 V CA -1.218 61.235 62.300 0.256 0.000 0.913 58 V CB 1.117 33.126 31.823 0.311 0.000 0.983 58 V HN 0.407 nan 8.190 nan 0.000 0.460 59 A N 3.962 126.904 122.820 0.203 0.000 2.524 59 A HA 0.516 4.851 4.320 0.025 0.000 0.250 59 A C 1.465 179.034 177.584 -0.025 0.000 1.078 59 A CA 0.716 52.807 52.037 0.090 0.000 0.761 59 A CB -0.546 18.493 19.000 0.065 0.000 1.012 59 A HN 2.125 nan 8.150 nan 0.000 0.500 60 G N 1.119 109.858 108.800 -0.101 0.000 2.175 60 G HA2 -0.207 3.768 3.960 0.025 0.000 0.244 60 G HA3 -0.207 3.768 3.960 0.025 0.000 0.244 60 G C -0.132 174.484 174.900 -0.473 0.000 0.982 60 G CA 0.269 45.179 45.100 -0.317 0.000 0.641 60 G HN 0.792 nan 8.290 nan 0.000 0.527 61 F N 0.879 120.834 119.950 0.009 0.000 2.366 61 F HA 0.492 5.034 4.527 0.026 0.000 0.366 61 F C -0.934 174.871 175.800 0.007 0.000 1.096 61 F CA -2.208 55.791 58.000 -0.001 0.000 1.060 61 F CB 1.915 40.913 39.000 -0.003 0.000 1.282 61 F HN -0.169 nan 8.300 nan 0.000 0.450 62 P HA -0.155 nan 4.420 nan 0.000 0.216 62 P C -0.621 176.736 177.300 0.094 0.000 1.150 62 P CA 1.398 64.568 63.100 0.116 0.000 0.843 62 P CB 0.155 31.897 31.700 0.070 0.000 0.787 63 K N -1.727 118.682 120.400 0.014 0.000 2.569 63 K HA 0.550 4.885 4.320 0.025 0.000 0.259 63 K C -1.857 174.713 176.600 -0.051 0.000 0.932 63 K CA -0.856 55.298 56.287 -0.223 0.000 0.833 63 K CB 1.103 33.292 32.500 -0.518 0.000 1.340 63 K HN -0.096 nan 8.250 nan 0.000 0.429 64 I N 1.954 122.490 120.570 -0.056 0.000 2.607 64 I HA 0.372 4.558 4.170 0.025 0.000 0.290 64 I C -0.833 175.257 176.117 -0.046 0.000 1.129 64 I CA -0.983 60.285 61.300 -0.053 0.000 1.042 64 I CB 2.003 39.779 38.000 -0.373 0.000 1.242 64 I HN 0.834 nan 8.210 nan 0.000 0.421 65 R N 5.085 125.523 120.500 -0.104 0.000 2.570 65 R HA 0.215 4.570 4.340 0.025 0.000 0.277 65 R C 1.048 177.210 176.300 -0.231 0.000 1.039 65 R CA 0.979 56.885 56.100 -0.323 0.000 1.065 65 R CB 1.264 31.334 30.300 -0.384 0.000 0.964 65 R HN 0.891 nan 8.270 nan 0.000 0.428 66 A N 3.648 126.341 122.820 -0.211 0.000 1.892 66 A HA -0.289 4.046 4.320 0.025 0.000 0.218 66 A C 1.931 179.369 177.584 -0.244 0.000 1.188 66 A CA 1.884 53.781 52.037 -0.234 0.000 0.631 66 A CB -0.566 18.201 19.000 -0.389 0.000 0.822 66 A HN 0.857 nan 8.150 nan 0.000 0.447 67 Q N -0.438 119.225 119.800 -0.229 0.000 2.170 67 Q HA -0.149 4.206 4.340 0.025 0.000 0.203 67 Q C 1.792 177.704 176.000 -0.146 0.000 0.976 67 Q CA 1.818 57.514 55.803 -0.179 0.000 0.858 67 Q CB -0.229 28.417 28.738 -0.154 0.000 0.907 67 Q HN 0.649 nan 8.270 nan 0.000 0.433 68 E N -0.203 119.902 120.200 -0.158 0.000 2.150 68 E HA -0.139 4.226 4.350 0.025 0.000 0.193 68 E C 1.845 178.345 176.600 -0.168 0.000 0.985 68 E CA 0.641 56.957 56.400 -0.141 0.000 0.814 68 E CB -0.318 29.302 29.700 -0.133 0.000 0.752 68 E HN 0.331 nan 8.360 nan 0.000 0.466 69 L N 1.023 122.118 121.223 -0.214 0.000 2.056 69 L HA -0.137 4.219 4.340 0.025 0.000 0.207 69 L C 2.038 178.842 176.870 -0.110 0.000 1.078 69 L CA 1.265 55.968 54.840 -0.228 0.000 0.749 69 L CB -0.443 41.479 42.059 -0.229 0.000 0.901 69 L HN 0.002 nan 8.230 nan 0.000 0.433 70 I N 0.243 120.759 120.570 -0.091 0.000 2.163 70 I HA -0.278 3.907 4.170 0.025 0.000 0.243 70 I C 2.193 178.290 176.117 -0.034 0.000 1.085 70 I CA 1.183 62.456 61.300 -0.044 0.000 1.347 70 I CB -1.739 36.220 38.000 -0.067 0.000 1.044 70 I HN 0.377 nan 8.210 nan 0.000 0.408 71 N N 1.492 120.158 118.700 -0.055 0.000 2.104 71 N HA -0.171 4.584 4.740 0.025 0.000 0.190 71 N C 1.549 177.037 175.510 -0.038 0.000 1.024 71 N CA 1.177 54.203 53.050 -0.040 0.000 0.853 71 N CB -0.613 37.845 38.487 -0.047 0.000 1.008 71 N HN 0.366 nan 8.380 nan 0.000 0.424 72 N N 0.903 119.568 118.700 -0.058 0.000 2.104 72 N HA -0.056 4.699 4.740 0.025 0.000 0.190 72 N C 1.855 177.332 175.510 -0.056 0.000 1.024 72 N CA 0.586 53.602 53.050 -0.057 0.000 0.853 72 N CB -0.499 37.946 38.487 -0.072 0.000 1.008 72 N HN 0.266 nan 8.380 nan 0.000 0.424 73 L N 0.894 122.094 121.223 -0.039 0.000 2.083 73 L HA -0.121 4.234 4.340 0.025 0.000 0.209 73 L C 2.143 179.035 176.870 0.037 0.000 1.083 73 L CA 1.139 55.978 54.840 -0.001 0.000 0.752 73 L CB -0.268 41.834 42.059 0.070 0.000 0.899 73 L HN 0.153 nan 8.230 nan 0.000 0.433 74 K N -0.137 120.282 120.400 0.031 0.000 2.097 74 K HA -0.221 4.114 4.320 0.025 0.000 0.205 74 K C 2.034 178.650 176.600 0.028 0.000 1.050 74 K CA 1.347 57.660 56.287 0.043 0.000 0.938 74 K CB -0.080 32.440 32.500 0.032 0.000 0.718 74 K HN 0.321 nan 8.250 nan 0.000 0.442 75 E N 1.342 121.539 120.200 -0.005 0.000 2.072 75 E HA -0.255 4.110 4.350 0.025 0.000 0.191 75 E C 2.179 178.753 176.600 -0.043 0.000 0.985 75 E CA 1.112 57.497 56.400 -0.025 0.000 0.801 75 E CB 0.133 29.809 29.700 -0.040 0.000 0.750 75 E HN 0.246 nan 8.360 nan 0.000 0.452 76 Q N 0.268 120.027 119.800 -0.068 0.000 2.050 76 Q HA -0.203 4.152 4.340 0.025 0.000 0.202 76 Q C 2.389 178.426 176.000 0.063 0.000 0.980 76 Q CA 2.328 58.044 55.803 -0.145 0.000 0.840 76 Q CB -0.169 28.378 28.738 -0.319 0.000 0.898 76 Q HN 0.481 nan 8.270 nan 0.000 0.424 77 M N -1.992 117.716 119.600 0.180 0.000 2.492 77 M HA 0.177 4.672 4.480 0.025 0.000 0.262 77 M C 1.816 178.241 176.300 0.209 0.000 1.090 77 M CA 1.329 56.845 55.300 0.360 0.000 1.110 77 M CB -0.132 32.660 32.600 0.322 0.000 1.407 77 M HN 0.118 nan 8.290 nan 0.000 0.470 78 A N 1.720 124.593 122.820 0.089 0.000 2.178 78 A HA -0.084 4.251 4.320 0.025 0.000 0.218 78 A C 2.041 179.605 177.584 -0.034 0.000 1.157 78 A CA 1.307 53.367 52.037 0.037 0.000 0.689 78 A CB -0.636 18.371 19.000 0.012 0.000 0.787 78 A HN 0.670 nan 8.150 nan 0.000 0.465 79 K N -1.454 118.863 120.400 -0.139 0.000 2.209 79 K HA -0.032 4.303 4.320 0.025 0.000 0.204 79 K C -0.403 175.901 176.600 -0.495 0.000 1.048 79 K CA 0.682 56.733 56.287 -0.392 0.000 0.940 79 K CB -0.116 31.989 32.500 -0.658 0.000 0.729 79 K HN 0.512 nan 8.250 nan 0.000 0.451 80 F N 0.446 120.454 119.950 0.097 0.000 2.613 80 F HA 0.265 4.807 4.527 0.025 0.000 0.342 80 F C 0.096 175.929 175.800 0.056 0.000 1.066 80 F CA -1.625 56.411 58.000 0.060 0.000 1.002 80 F CB 0.691 39.702 39.000 0.018 0.000 1.319 80 F HN -0.250 nan 8.300 nan 0.000 0.495 81 D N 1.034 121.596 120.400 0.269 0.000 2.225 81 D HA 0.431 5.086 4.640 0.025 0.000 0.248 81 D C -0.783 175.614 176.300 0.162 0.000 1.096 81 D CA -0.148 53.953 54.000 0.170 0.000 0.863 81 D CB 1.483 42.362 40.800 0.132 0.000 1.156 81 D HN 0.378 nan 8.370 nan 0.000 0.450 82 Q N 0.249 120.132 119.800 0.139 0.000 2.423 82 Q HA 0.478 4.833 4.340 0.025 0.000 0.278 82 Q C -0.732 175.328 176.000 0.101 0.000 1.097 82 Q CA -0.754 55.121 55.803 0.120 0.000 0.809 82 Q CB 1.955 30.752 28.738 0.098 0.000 1.391 82 Q HN 0.098 nan 8.270 nan 0.000 0.428 83 T N 2.100 116.701 114.554 0.078 0.000 2.733 83 T HA 0.487 4.852 4.350 0.025 0.000 0.294 83 T C -0.301 174.373 174.700 -0.043 0.000 0.956 83 T CA -0.480 61.637 62.100 0.029 0.000 0.987 83 T CB 0.114 68.992 68.868 0.017 0.000 0.920 83 T HN 0.294 nan 8.240 nan 0.000 0.470 84 I N 2.940 123.504 120.570 -0.010 0.000 2.336 84 I HA 0.290 4.475 4.170 0.025 0.000 0.292 84 I C -0.019 176.080 176.117 -0.029 0.000 0.991 84 I CA -0.795 60.491 61.300 -0.024 0.000 1.227 84 I CB 0.961 38.964 38.000 0.005 0.000 1.366 84 I HN 0.648 nan 8.210 nan 0.000 0.466 85 C N 7.683 126.948 119.300 -0.059 0.000 2.242 85 C HA 0.494 4.969 4.460 0.025 0.000 0.317 85 C C 0.695 175.663 174.990 -0.036 0.000 1.087 85 C CA -0.721 58.274 59.018 -0.039 0.000 1.535 85 C CB -0.593 27.108 27.740 -0.065 0.000 1.893 85 C HN 0.575 nan 8.230 nan 0.000 0.426 86 L N 2.411 123.619 121.223 -0.025 0.000 2.456 86 L HA 0.297 4.653 4.340 0.025 0.000 0.257 86 L C 1.092 177.943 176.870 -0.031 0.000 1.162 86 L CA 0.080 54.897 54.840 -0.038 0.000 0.808 86 L CB 0.345 42.368 42.059 -0.059 0.000 1.136 86 L HN 0.673 nan 8.230 nan 0.000 0.466 87 E N 0.203 120.379 120.200 -0.041 0.000 2.440 87 E HA -0.244 4.121 4.350 0.025 0.000 0.246 87 E C -0.636 175.970 176.600 0.010 0.000 1.165 87 E CA 0.411 56.800 56.400 -0.019 0.000 0.726 87 E CB -1.119 28.566 29.700 -0.026 0.000 1.271 87 E HN 0.527 nan 8.360 nan 0.000 0.397 88 Q N -0.367 119.441 119.800 0.013 0.000 2.303 88 Q HA 0.571 4.926 4.340 0.025 0.000 0.267 88 Q C -0.794 175.226 176.000 0.033 0.000 1.011 88 Q CA -0.242 55.578 55.803 0.028 0.000 0.740 88 Q CB 2.118 30.873 28.738 0.028 0.000 1.250 88 Q HN 0.258 nan 8.270 nan 0.000 0.458 89 A N 2.690 125.541 122.820 0.053 0.000 2.274 89 A HA 0.473 4.808 4.320 0.025 0.000 0.309 89 A C 0.052 177.695 177.584 0.098 0.000 1.226 89 A CA -0.470 51.612 52.037 0.075 0.000 0.853 89 A CB 0.685 19.732 19.000 0.078 0.000 1.146 89 A HN 0.526 nan 8.150 nan 0.000 0.518 90 V N 3.571 123.561 119.914 0.127 0.000 2.521 90 V HA 0.034 4.169 4.120 0.025 0.000 0.286 90 V C 0.890 177.177 176.094 0.322 0.000 1.034 90 V CA 0.710 63.102 62.300 0.153 0.000 1.045 90 V CB 0.390 32.277 31.823 0.106 0.000 0.974 90 V HN 1.105 nan 8.190 nan 0.000 0.480 91 E N 2.253 122.600 120.200 0.245 0.000 2.372 91 E HA 0.134 4.500 4.350 0.025 0.000 0.201 91 E C 0.552 177.415 176.600 0.439 0.000 0.938 91 E CA 0.229 56.825 56.400 0.326 0.000 0.944 91 E CB 0.846 30.650 29.700 0.173 0.000 0.937 91 E HN 0.569 nan 8.360 nan 0.000 0.495 92 S N 0.573 116.322 115.700 0.082 0.000 2.575 92 S HA 0.448 4.934 4.470 0.025 0.000 0.278 92 S C -1.325 172.881 174.600 -0.656 0.000 1.139 92 S CA -0.657 57.435 58.200 -0.181 0.000 0.954 92 S CB 1.554 64.734 63.200 -0.033 0.000 1.054 92 S HN -0.072 nan 8.310 nan 0.000 0.483 93 V N 5.194 124.428 119.914 -1.134 0.000 2.531 93 V HA 0.610 4.745 4.120 0.025 0.000 0.301 93 V C -0.733 175.213 176.094 -0.246 0.000 1.034 93 V CA -0.633 61.245 62.300 -0.704 0.000 0.865 93 V CB 1.628 32.932 31.823 -0.865 0.000 0.995 93 V HN 0.925 nan 8.190 nan 0.000 0.424 94 E N 3.424 123.581 120.200 -0.072 0.000 2.263 94 E HA 0.487 4.852 4.350 0.025 0.000 0.268 94 E C -1.039 175.546 176.600 -0.025 0.000 0.884 94 E CA -1.044 55.360 56.400 0.007 0.000 0.766 94 E CB 2.536 32.231 29.700 -0.007 0.000 1.196 94 E HN 0.498 nan 8.360 nan 0.000 0.416 95 K N 3.761 124.086 120.400 -0.125 0.000 2.273 95 K HA 0.101 4.436 4.320 0.025 0.000 0.287 95 K C -0.270 176.187 176.600 -0.238 0.000 1.089 95 K CA -0.084 55.916 56.287 -0.478 0.000 0.909 95 K CB 0.710 32.822 32.500 -0.648 0.000 1.123 95 K HN 0.514 nan 8.250 nan 0.000 0.473 96 Q N 1.578 121.267 119.800 -0.184 0.000 2.526 96 Q HA 0.106 4.461 4.340 0.025 0.000 0.207 96 Q C 1.290 177.239 176.000 -0.086 0.000 1.078 96 Q CA 0.074 55.827 55.803 -0.084 0.000 1.041 96 Q CB 0.559 29.279 28.738 -0.031 0.000 1.228 96 Q HN 0.783 nan 8.270 nan 0.000 0.603 97 A N 1.209 123.999 122.820 -0.050 0.000 1.933 97 A HA -0.216 4.119 4.320 0.025 0.000 0.218 97 A C 1.379 178.936 177.584 -0.045 0.000 1.175 97 A CA 2.033 54.045 52.037 -0.042 0.000 0.628 97 A CB -0.702 18.282 19.000 -0.028 0.000 0.814 97 A HN 0.881 nan 8.150 nan 0.000 0.444 98 D N -2.077 118.295 120.400 -0.047 0.000 2.378 98 D HA 0.234 4.890 4.640 0.025 0.000 0.227 98 D C 1.244 177.518 176.300 -0.045 0.000 1.012 98 D CA 1.168 55.142 54.000 -0.044 0.000 0.905 98 D CB -0.587 40.185 40.800 -0.047 0.000 0.895 98 D HN 0.834 nan 8.370 nan 0.000 0.532 99 G N -0.855 107.903 108.800 -0.071 0.000 2.234 99 G HA2 -0.269 3.707 3.960 0.025 0.000 0.235 99 G HA3 -0.269 3.707 3.960 0.025 0.000 0.235 99 G C 0.217 175.044 174.900 -0.121 0.000 0.997 99 G CA 0.103 45.153 45.100 -0.083 0.000 0.623 99 G HN 0.403 nan 8.290 nan 0.000 0.514 100 V N 2.208 122.084 119.914 -0.063 0.000 2.555 100 V HA 0.493 4.628 4.120 0.025 0.000 0.286 100 V C 0.749 176.830 176.094 -0.022 0.000 1.044 100 V CA -0.249 62.066 62.300 0.026 0.000 1.026 100 V CB 0.583 32.441 31.823 0.058 0.000 0.981 100 V HN 0.219 nan 8.190 nan 0.000 0.480 101 F N 4.187 124.177 119.950 0.068 0.000 2.443 101 F HA 0.337 4.877 4.527 0.021 0.000 0.353 101 F C 0.601 176.427 175.800 0.043 0.000 1.101 101 F CA 0.078 58.074 58.000 -0.006 0.000 1.226 101 F CB 0.616 39.536 39.000 -0.134 0.000 1.140 101 F HN 0.350 nan 8.300 nan 0.000 0.557 102 K N 4.581 125.068 120.400 0.145 0.000 2.358 102 K HA 0.606 4.942 4.320 0.025 0.000 0.260 102 K C -1.824 174.699 176.600 -0.128 0.000 0.956 102 K CA -0.668 55.620 56.287 0.003 0.000 0.834 102 K CB 0.778 33.324 32.500 0.076 0.000 1.102 102 K HN 0.528 nan 8.250 nan 0.000 0.431 103 L N 4.250 125.348 121.223 -0.208 0.000 2.313 103 L HA 0.457 4.812 4.340 0.025 0.000 0.283 103 L C -0.866 175.920 176.870 -0.140 0.000 1.013 103 L CA -0.842 53.875 54.840 -0.205 0.000 0.816 103 L CB 1.888 43.823 42.059 -0.206 0.000 1.236 103 L HN 0.268 nan 8.230 nan 0.000 0.419 104 V N 1.506 121.346 119.914 -0.122 0.000 2.448 104 V HA 0.699 4.834 4.120 0.025 0.000 0.295 104 V C 0.345 176.438 176.094 -0.001 0.000 1.025 104 V CA -0.464 61.800 62.300 -0.059 0.000 0.859 104 V CB 1.810 33.598 31.823 -0.057 0.000 0.988 104 V HN 0.928 nan 8.190 nan 0.000 0.431 105 T N 0.517 115.095 114.554 0.039 0.000 2.844 105 T HA 0.270 4.635 4.350 0.025 0.000 0.274 105 T C 1.174 175.901 174.700 0.046 0.000 0.991 105 T CA -0.238 61.898 62.100 0.059 0.000 0.983 105 T CB 1.022 69.939 68.868 0.083 0.000 1.310 105 T HN 0.583 nan 8.240 nan 0.000 0.596 106 N N 0.340 119.071 118.700 0.051 0.000 2.443 106 N HA -0.113 4.642 4.740 0.025 0.000 0.184 106 N C 0.942 176.469 175.510 0.029 0.000 1.037 106 N CA 0.949 54.023 53.050 0.040 0.000 0.896 106 N CB -0.169 38.344 38.487 0.042 0.000 0.959 106 N HN 0.628 nan 8.380 nan 0.000 0.442 107 E N -0.137 120.081 120.200 0.030 0.000 2.421 107 E HA 0.181 4.546 4.350 0.025 0.000 0.209 107 E C -0.254 176.340 176.600 -0.010 0.000 0.871 107 E CA 0.146 56.557 56.400 0.019 0.000 1.064 107 E CB 1.334 31.053 29.700 0.032 0.000 1.075 107 E HN 0.546 nan 8.360 nan 0.000 0.513 108 E N -0.238 119.947 120.200 -0.025 0.000 2.390 108 E HA 0.274 4.639 4.350 0.025 0.000 0.280 108 E C -1.436 175.011 176.600 -0.255 0.000 0.992 108 E CA -0.257 56.052 56.400 -0.151 0.000 0.790 108 E CB 1.765 31.352 29.700 -0.188 0.000 1.248 108 E HN -0.215 nan 8.360 nan 0.000 0.447 109 T N 2.722 117.041 114.554 -0.392 0.000 2.794 109 T HA 0.451 4.816 4.350 0.025 0.000 0.280 109 T C -0.941 173.335 174.700 -0.705 0.000 0.987 109 T CA -0.603 61.245 62.100 -0.420 0.000 0.993 109 T CB 0.513 69.211 68.868 -0.283 0.000 0.939 109 T HN 0.274 nan 8.240 nan 0.000 0.449 110 H N 1.667 120.460 119.070 -0.462 0.000 2.797 110 H HA 0.474 5.043 4.556 0.022 0.000 0.372 110 H C -1.251 173.690 175.328 -0.645 0.000 1.168 110 H CA -0.536 55.270 56.048 -0.403 0.000 1.163 110 H CB 1.812 31.436 29.762 -0.231 0.000 1.778 110 H HN 0.534 nan 8.280 nan 0.000 0.551 111 Y N -0.344 120.065 120.300 0.182 0.000 2.512 111 Y HA 0.431 4.998 4.550 0.029 0.000 0.348 111 Y C 0.151 176.161 175.900 0.184 0.000 0.990 111 Y CA -0.610 57.577 58.100 0.146 0.000 1.033 111 Y CB 2.522 41.047 38.460 0.108 0.000 1.259 111 Y HN 0.462 nan 8.280 nan 0.000 0.461 112 S N 0.685 116.582 115.700 0.328 0.000 2.535 112 S HA 0.328 4.813 4.470 0.025 0.000 0.272 112 S C 0.024 174.808 174.600 0.308 0.000 1.149 112 S CA -0.864 57.491 58.200 0.258 0.000 0.888 112 S CB 1.301 64.566 63.200 0.109 0.000 1.110 112 S HN 0.767 nan 8.310 nan 0.000 0.463 113 K N 0.778 121.337 120.400 0.265 0.000 2.057 113 K HA 0.020 4.355 4.320 0.025 0.000 0.206 113 K C 0.744 177.611 176.600 0.445 0.000 1.050 113 K CA 1.381 57.867 56.287 0.332 0.000 0.935 113 K CB -0.082 32.565 32.500 0.246 0.000 0.715 113 K HN 0.788 nan 8.250 nan 0.000 0.439 114 T N -2.338 112.338 114.554 0.204 0.000 2.906 114 T HA 0.551 4.916 4.350 0.025 0.000 0.295 114 T C -0.592 173.905 174.700 -0.340 0.000 1.075 114 T CA -1.022 61.055 62.100 -0.038 0.000 1.005 114 T CB 2.203 71.128 68.868 0.095 0.000 1.136 114 T HN -0.224 nan 8.240 nan 0.000 0.498 115 V N 2.245 121.742 119.914 -0.695 0.000 2.540 115 V HA 0.551 4.686 4.120 0.025 0.000 0.302 115 V C -0.455 175.520 176.094 -0.200 0.000 1.035 115 V CA -0.918 60.990 62.300 -0.654 0.000 0.873 115 V CB 1.577 32.571 31.823 -1.383 0.000 0.992 115 V HN 0.881 nan 8.190 nan 0.000 0.428 116 I N 5.372 125.916 120.570 -0.043 0.000 2.382 116 I HA 0.461 4.646 4.170 0.025 0.000 0.285 116 I C -0.394 175.814 176.117 0.151 0.000 1.007 116 I CA -0.370 61.012 61.300 0.136 0.000 1.142 116 I CB 1.769 39.818 38.000 0.082 0.000 1.289 116 I HN 0.547 nan 8.210 nan 0.000 0.453 117 I N 6.664 127.402 120.570 0.280 0.000 2.352 117 I HA 0.196 4.381 4.170 0.025 0.000 0.290 117 I C 0.466 176.682 176.117 0.165 0.000 1.036 117 I CA 0.316 61.770 61.300 0.256 0.000 1.336 117 I CB 0.853 39.081 38.000 0.381 0.000 1.407 117 I HN 0.666 nan 8.210 nan 0.000 0.497 118 T N 3.630 118.259 114.554 0.126 0.000 3.532 118 T HA 0.464 4.829 4.350 0.025 0.000 0.241 118 T C 0.516 175.260 174.700 0.073 0.000 1.238 118 T CA -0.103 62.057 62.100 0.101 0.000 1.405 118 T CB 0.881 69.816 68.868 0.111 0.000 0.971 118 T HN 0.615 nan 8.240 nan 0.000 0.640 119 A N 0.576 123.430 122.820 0.057 0.000 2.275 119 A HA 0.686 5.021 4.320 0.025 0.000 0.212 119 A C 1.918 179.479 177.584 -0.038 0.000 1.201 119 A CA 0.483 52.531 52.037 0.020 0.000 0.843 119 A CB -0.949 18.065 19.000 0.024 0.000 0.873 119 A HN 1.367 nan 8.150 nan 0.000 0.492 120 G N 1.007 109.791 108.800 -0.026 0.000 2.646 120 G HA2 -0.404 3.572 3.960 0.025 0.000 0.324 120 G HA3 -0.404 3.572 3.960 0.025 0.000 0.324 120 G C 0.649 175.491 174.900 -0.096 0.000 1.195 120 G CA 0.542 45.610 45.100 -0.053 0.000 0.976 120 G HN 0.473 nan 8.290 nan 0.000 0.546 121 N N 3.360 121.965 118.700 -0.159 0.000 2.270 121 N HA 0.421 5.177 4.740 0.025 0.000 0.198 121 N C 0.986 176.371 175.510 -0.208 0.000 1.117 121 N CA 1.654 54.600 53.050 -0.173 0.000 0.845 121 N CB 0.667 39.047 38.487 -0.178 0.000 0.980 121 N HN 1.826 nan 8.380 nan 0.000 0.486 122 G N 0.132 108.804 108.800 -0.213 0.000 2.479 122 G HA2 0.080 4.055 3.960 0.025 0.000 0.686 122 G HA3 0.080 4.055 3.960 0.025 0.000 0.686 122 G C -0.905 173.851 174.900 -0.240 0.000 1.295 122 G CA -0.563 44.421 45.100 -0.193 0.000 0.922 122 G HN 0.293 nan 8.290 nan 0.000 0.582 123 A N -0.162 122.581 122.820 -0.128 0.000 2.492 123 A HA 0.586 4.921 4.320 0.025 0.000 0.254 123 A C 0.087 177.633 177.584 -0.063 0.000 1.091 123 A CA 0.193 52.196 52.037 -0.057 0.000 0.768 123 A CB -0.187 18.825 19.000 0.021 0.000 1.028 123 A HN 1.244 nan 8.150 nan 0.000 0.498 124 F N 1.876 121.845 119.950 0.033 0.000 2.443 124 F HA 0.371 4.915 4.527 0.029 0.000 0.353 124 F C 0.898 176.766 175.800 0.113 0.000 1.101 124 F CA 0.891 58.931 58.000 0.067 0.000 1.226 124 F CB 1.118 40.113 39.000 -0.008 0.000 1.140 124 F HN 0.494 nan 8.300 nan 0.000 0.557 125 K N 4.574 125.221 120.400 0.413 0.000 2.464 125 K HA 0.397 4.733 4.320 0.025 0.000 0.253 125 K C -2.739 174.057 176.600 0.326 0.000 0.933 125 K CA -2.032 54.424 56.287 0.282 0.000 0.801 125 K CB 2.212 34.792 32.500 0.134 0.000 1.271 125 K HN 0.214 nan 8.250 nan 0.000 0.430 126 P HA 0.061 nan 4.420 nan 0.000 0.271 126 P C -0.876 176.346 177.300 -0.129 0.000 1.216 126 P CA -0.143 62.913 63.100 -0.074 0.000 0.776 126 P CB 0.586 32.218 31.700 -0.112 0.000 0.881 127 R N 2.612 123.052 120.500 -0.101 0.000 2.449 127 R HA 0.160 4.515 4.340 0.025 0.000 0.296 127 R C 0.722 177.007 176.300 -0.026 0.000 1.047 127 R CA 0.157 56.256 56.100 -0.002 0.000 1.018 127 R CB 0.387 30.746 30.300 0.097 0.000 0.962 127 R HN 0.437 nan 8.270 nan 0.000 0.428 128 K N 2.463 122.827 120.400 -0.060 0.000 2.095 128 K HA 0.280 4.615 4.320 0.025 0.000 0.252 128 K C 0.181 176.904 176.600 0.206 0.000 0.977 128 K CA -0.858 55.373 56.287 -0.093 0.000 0.900 128 K CB 1.235 33.602 32.500 -0.221 0.000 1.060 128 K HN 0.337 nan 8.250 nan 0.000 0.449 129 L N 2.370 123.777 121.223 0.307 0.000 2.534 129 L HA -0.038 4.317 4.340 0.025 0.000 0.271 129 L C 0.204 177.192 176.870 0.196 0.000 1.178 129 L CA 0.555 55.544 54.840 0.250 0.000 0.907 129 L CB 0.153 42.316 42.059 0.173 0.000 1.164 129 L HN 0.536 nan 8.230 nan 0.000 0.482 130 E N 6.190 126.500 120.200 0.185 0.000 2.122 130 E HA 0.283 4.648 4.350 0.025 0.000 0.288 130 E C -0.933 175.732 176.600 0.108 0.000 1.260 130 E CA -0.058 56.416 56.400 0.123 0.000 1.344 130 E CB 0.237 29.997 29.700 0.100 0.000 1.337 130 E HN 0.439 nan 8.360 nan 0.000 0.484 131 L N 1.410 122.699 121.223 0.110 0.000 2.370 131 L HA 0.225 4.580 4.340 0.025 0.000 0.266 131 L C 1.346 178.268 176.870 0.087 0.000 1.002 131 L CA -0.855 54.042 54.840 0.095 0.000 0.818 131 L CB 1.895 44.016 42.059 0.103 0.000 1.325 131 L HN 0.184 nan 8.230 nan 0.000 0.418 132 E N 1.373 121.615 120.200 0.069 0.000 2.110 132 E HA -0.185 4.180 4.350 0.025 0.000 0.193 132 E C 0.848 177.473 176.600 0.041 0.000 0.988 132 E CA 1.371 57.801 56.400 0.050 0.000 0.804 132 E CB -0.431 29.292 29.700 0.037 0.000 0.745 132 E HN 0.741 nan 8.360 nan 0.000 0.458 133 N N 0.872 119.608 118.700 0.060 0.000 2.270 133 N HA 0.198 4.954 4.740 0.025 0.000 0.198 133 N C 1.385 176.923 175.510 0.046 0.000 1.117 133 N CA 0.673 53.734 53.050 0.019 0.000 0.845 133 N CB 0.131 38.643 38.487 0.043 0.000 0.980 133 N HN 0.140 nan 8.380 nan 0.000 0.486 134 A N 1.660 124.564 122.820 0.140 0.000 1.865 134 A HA -0.172 4.163 4.320 0.025 0.000 0.217 134 A C 2.045 179.726 177.584 0.161 0.000 1.191 134 A CA 1.445 53.617 52.037 0.225 0.000 0.623 134 A CB -0.697 18.415 19.000 0.185 0.000 0.826 134 A HN 0.396 nan 8.150 nan 0.000 0.444 135 E N -0.753 119.498 120.200 0.086 0.000 2.171 135 E HA -0.285 4.080 4.350 0.025 0.000 0.197 135 E C 2.194 178.780 176.600 -0.023 0.000 0.997 135 E CA 1.215 57.650 56.400 0.058 0.000 0.810 135 E CB -0.195 29.526 29.700 0.035 0.000 0.738 135 E HN 0.808 nan 8.360 nan 0.000 0.467 136 Q N 0.002 119.708 119.800 -0.155 0.000 2.197 136 Q HA -0.212 4.143 4.340 0.025 0.000 0.207 136 Q C 1.056 176.852 176.000 -0.340 0.000 0.984 136 Q CA 1.442 57.053 55.803 -0.320 0.000 0.869 136 Q CB 0.010 28.418 28.738 -0.550 0.000 0.906 136 Q HN 0.408 nan 8.270 nan 0.000 0.426 137 Y N 0.642 120.934 120.300 -0.013 0.000 2.482 137 Y HA 0.226 4.791 4.550 0.026 0.000 0.270 137 Y C 0.178 176.038 175.900 -0.067 0.000 1.152 137 Y CA -0.118 57.954 58.100 -0.047 0.000 1.292 137 Y CB 0.343 38.761 38.460 -0.071 0.000 1.070 137 Y HN 0.041 nan 8.280 nan 0.000 0.528 138 E N 0.175 120.430 120.200 0.092 0.000 2.414 138 E HA 0.240 4.605 4.350 0.025 0.000 0.263 138 E C 1.126 177.751 176.600 0.041 0.000 1.000 138 E CA 0.863 57.305 56.400 0.070 0.000 0.914 138 E CB 0.340 30.118 29.700 0.130 0.000 0.948 138 E HN 0.497 nan 8.360 nan 0.000 0.444 139 G N 2.746 111.562 108.800 0.027 0.000 2.176 139 G HA2 -0.316 3.659 3.960 0.025 0.000 0.253 139 G HA3 -0.316 3.659 3.960 0.025 0.000 0.253 139 G C 0.567 175.474 174.900 0.011 0.000 0.979 139 G CA 0.746 45.863 45.100 0.029 0.000 0.641 139 G HN 0.496 nan 8.290 nan 0.000 0.530 140 K N -0.397 119.996 120.400 -0.012 0.000 4.623 140 K HA 0.281 4.616 4.320 0.025 0.000 0.211 140 K C 1.188 177.728 176.600 -0.099 0.000 1.111 140 K CA 0.117 56.401 56.287 -0.005 0.000 1.955 140 K CB -0.118 32.420 32.500 0.063 0.000 2.808 140 K HN 0.194 nan 8.250 nan 0.000 0.599 141 N N 1.289 119.908 118.700 -0.136 0.000 2.282 141 N HA 0.080 4.835 4.740 0.025 0.000 0.240 141 N C -0.686 174.533 175.510 -0.484 0.000 1.182 141 N CA -0.162 52.740 53.050 -0.246 0.000 0.874 141 N CB 0.126 38.592 38.487 -0.035 0.000 1.126 141 N HN 0.113 nan 8.380 nan 0.000 0.516 142 L N 1.791 122.710 121.223 -0.508 0.000 2.282 142 L HA 0.425 4.780 4.340 0.025 0.000 0.288 142 L C -1.089 175.383 176.870 -0.664 0.000 1.033 142 L CA -0.476 54.069 54.840 -0.490 0.000 0.807 142 L CB 0.651 42.558 42.059 -0.253 0.000 1.209 142 L HN 0.151 nan 8.230 nan 0.000 0.423 143 H N 5.625 124.515 119.070 -0.300 0.000 2.589 143 H HA 0.233 4.805 4.556 0.025 0.000 0.335 143 H C -0.703 174.405 175.328 -0.366 0.000 1.019 143 H CA -0.246 55.672 56.048 -0.217 0.000 1.213 143 H CB 1.293 30.990 29.762 -0.107 0.000 1.472 143 H HN 0.665 nan 8.280 nan 0.000 0.508 144 Y N 1.065 121.451 120.300 0.143 0.000 2.524 144 Y HA 0.089 4.658 4.550 0.030 0.000 0.270 144 Y C 0.393 176.434 175.900 0.234 0.000 1.094 144 Y CA 0.002 58.175 58.100 0.123 0.000 1.276 144 Y CB 0.718 39.242 38.460 0.106 0.000 1.130 144 Y HN 0.396 nan 8.280 nan 0.000 0.536 145 F N 0.408 120.503 119.950 0.242 0.000 2.507 145 F HA 0.661 5.204 4.527 0.027 0.000 0.325 145 F C -1.085 174.780 175.800 0.108 0.000 1.116 145 F CA -1.660 56.463 58.000 0.206 0.000 0.930 145 F CB 1.109 40.232 39.000 0.205 0.000 1.146 145 F HN -0.429 nan 8.300 nan 0.000 0.447 146 V N 6.832 126.392 119.914 -0.590 0.000 2.448 146 V HA 0.312 4.447 4.120 0.025 0.000 0.295 146 V C -0.254 175.424 176.094 -0.694 0.000 1.025 146 V CA -0.381 61.553 62.300 -0.610 0.000 0.859 146 V CB 1.455 32.657 31.823 -1.034 0.000 0.988 146 V HN 0.877 nan 8.190 nan 0.000 0.431 147 D N 2.428 122.609 120.400 -0.366 0.000 3.099 147 D HA 0.041 4.696 4.640 0.025 0.000 0.291 147 D C 0.395 176.624 176.300 -0.120 0.000 1.209 147 D CA -0.019 53.882 54.000 -0.164 0.000 1.032 147 D CB 0.235 41.085 40.800 0.083 0.000 1.324 147 D HN 0.493 nan 8.370 nan 0.000 0.440 148 D N 0.549 120.855 120.400 -0.157 0.000 2.522 148 D HA 0.154 4.809 4.640 0.025 0.000 0.218 148 D C 0.953 177.083 176.300 -0.283 0.000 1.149 148 D CA -0.315 53.580 54.000 -0.175 0.000 0.981 148 D CB 0.464 41.160 40.800 -0.174 0.000 1.041 148 D HN -0.080 nan 8.370 nan 0.000 0.518 149 L N 2.153 123.278 121.223 -0.162 0.000 2.265 149 L HA -0.136 4.219 4.340 0.025 0.000 0.215 149 L C 2.298 179.116 176.870 -0.087 0.000 1.117 149 L CA 1.150 55.950 54.840 -0.067 0.000 0.782 149 L CB -0.241 41.842 42.059 0.041 0.000 0.914 149 L HN 0.413 nan 8.230 nan 0.000 0.441 150 Q N 0.219 119.946 119.800 -0.122 0.000 2.234 150 Q HA -0.229 4.126 4.340 0.025 0.000 0.206 150 Q C 2.032 177.925 176.000 -0.179 0.000 0.980 150 Q CA 1.417 57.157 55.803 -0.105 0.000 0.869 150 Q CB -0.309 28.380 28.738 -0.083 0.000 0.912 150 Q HN 0.674 nan 8.270 nan 0.000 0.436 151 K N -0.698 119.484 120.400 -0.362 0.000 2.439 151 K HA -0.051 4.284 4.320 0.025 0.000 0.197 151 K C 0.976 177.298 176.600 -0.463 0.000 1.041 151 K CA 0.680 56.707 56.287 -0.433 0.000 0.970 151 K CB -0.095 32.075 32.500 -0.550 0.000 0.773 151 K HN 0.028 nan 8.250 nan 0.000 0.479 152 F N 1.915 121.784 119.950 -0.134 0.000 2.765 152 F HA 0.299 4.841 4.527 0.024 0.000 0.302 152 F C 1.074 176.823 175.800 -0.084 0.000 1.111 152 F CA -0.774 57.150 58.000 -0.127 0.000 1.359 152 F CB -0.275 38.620 39.000 -0.175 0.000 1.097 152 F HN -0.016 nan 8.300 nan 0.000 0.577 153 A N 0.421 123.267 122.820 0.044 0.000 2.548 153 A HA 0.380 4.715 4.320 0.025 0.000 0.247 153 A C 1.648 179.244 177.584 0.019 0.000 1.067 153 A CA 0.736 52.788 52.037 0.025 0.000 0.757 153 A CB -0.850 18.146 19.000 -0.006 0.000 0.996 153 A HN 0.959 nan 8.150 nan 0.000 0.504 154 G N 2.208 111.020 108.800 0.020 0.000 2.155 154 G HA2 -0.260 3.715 3.960 0.025 0.000 0.257 154 G HA3 -0.260 3.715 3.960 0.025 0.000 0.257 154 G C 0.344 175.254 174.900 0.016 0.000 0.983 154 G CA 0.913 46.019 45.100 0.011 0.000 0.676 154 G HN 0.972 nan 8.290 nan 0.000 0.528 155 R N -0.851 119.669 120.500 0.034 0.000 2.828 155 R HA 0.664 5.020 4.340 0.025 0.000 0.264 155 R C 0.226 176.537 176.300 0.017 0.000 1.022 155 R CA -0.998 55.124 56.100 0.038 0.000 1.021 155 R CB 0.994 31.345 30.300 0.085 0.000 1.163 155 R HN 0.179 nan 8.270 nan 0.000 0.494 156 R N 1.022 121.524 120.500 0.003 0.000 2.196 156 R HA 0.284 4.639 4.340 0.025 0.000 0.340 156 R C -0.850 175.422 176.300 -0.046 0.000 1.043 156 R CA -0.346 55.739 56.100 -0.024 0.000 0.883 156 R CB 0.937 31.221 30.300 -0.027 0.000 1.078 156 R HN 0.203 nan 8.270 nan 0.000 0.462 157 V N 2.050 121.914 119.914 -0.084 0.000 2.513 157 V HA 0.671 4.806 4.120 0.025 0.000 0.299 157 V C -0.043 175.967 176.094 -0.139 0.000 1.035 157 V CA -0.958 61.251 62.300 -0.153 0.000 0.889 157 V CB 1.803 33.458 31.823 -0.280 0.000 0.988 157 V HN 0.836 nan 8.190 nan 0.000 0.440 158 A N 5.380 128.114 122.820 -0.145 0.000 2.342 158 A HA 0.917 5.252 4.320 0.025 0.000 0.323 158 A C -0.877 176.628 177.584 -0.132 0.000 1.125 158 A CA -0.529 51.438 52.037 -0.116 0.000 0.785 158 A CB 0.841 19.782 19.000 -0.098 0.000 1.221 158 A HN 0.765 nan 8.150 nan 0.000 0.463 159 I N 2.533 123.051 120.570 -0.087 0.000 2.433 159 I HA 0.335 4.520 4.170 0.025 0.000 0.292 159 I C -0.768 175.348 176.117 -0.001 0.000 1.001 159 I CA -0.336 60.925 61.300 -0.065 0.000 1.119 159 I CB 1.793 39.777 38.000 -0.027 0.000 1.289 159 I HN 0.482 nan 8.210 nan 0.000 0.438 160 L N 5.991 127.199 121.223 -0.025 0.000 2.282 160 L HA 0.867 5.222 4.340 0.025 0.000 0.288 160 L C 0.366 177.357 176.870 0.203 0.000 1.033 160 L CA -0.372 54.505 54.840 0.062 0.000 0.807 160 L CB 1.308 43.288 42.059 -0.130 0.000 1.209 160 L HN 0.893 nan 8.230 nan 0.000 0.423 161 G N 1.692 110.705 108.800 0.356 0.000 2.362 161 G HA2 0.183 4.158 3.960 0.025 0.000 0.656 161 G HA3 0.183 4.158 3.960 0.025 0.000 0.656 161 G C -0.159 174.792 174.900 0.085 0.000 1.376 161 G CA -0.335 44.967 45.100 0.336 0.000 0.971 161 G HN 0.778 nan 8.290 nan 0.000 0.636 162 G N -0.705 107.966 108.800 -0.215 0.000 3.735 162 G HA2 0.673 4.649 3.960 0.025 0.000 0.283 162 G HA3 0.673 4.649 3.960 0.025 0.000 0.283 162 G C 0.671 175.464 174.900 -0.178 0.000 1.007 162 G CA 1.160 45.884 45.100 -0.627 0.000 0.821 162 G HN 1.389 nan 8.290 nan 0.000 0.505 163 G N -0.501 108.258 108.800 -0.069 0.000 2.557 163 G HA2 0.377 4.352 3.960 0.025 0.000 0.302 163 G HA3 0.377 4.352 3.960 0.025 0.000 0.302 163 G C 0.350 175.206 174.900 -0.074 0.000 1.311 163 G CA -0.271 44.794 45.100 -0.057 0.000 1.030 163 G HN -0.034 nan 8.290 nan 0.000 0.509 164 D N -0.315 120.005 120.400 -0.132 0.000 2.178 164 D HA -0.099 4.556 4.640 0.025 0.000 0.201 164 D C 2.603 178.800 176.300 -0.171 0.000 0.980 164 D CA 1.316 55.215 54.000 -0.169 0.000 0.842 164 D CB 0.138 40.804 40.800 -0.223 0.000 0.948 164 D HN 0.236 nan 8.370 nan 0.000 0.472 165 S N 0.803 116.421 115.700 -0.137 0.000 2.356 165 S HA -0.129 4.356 4.470 0.025 0.000 0.223 165 S C 2.190 176.693 174.600 -0.162 0.000 1.032 165 S CA 1.132 59.213 58.200 -0.199 0.000 1.005 165 S CB -0.152 63.022 63.200 -0.042 0.000 0.867 165 S HN 0.353 nan 8.310 nan 0.000 0.449 166 A N 1.138 123.955 122.820 -0.005 0.000 1.877 166 A HA -0.057 4.278 4.320 0.025 0.000 0.216 166 A C 2.359 179.953 177.584 0.017 0.000 1.186 166 A CA 1.647 53.728 52.037 0.074 0.000 0.620 166 A CB -0.976 18.083 19.000 0.098 0.000 0.822 166 A HN 0.340 nan 8.150 nan 0.000 0.443 167 V N 0.559 120.439 119.914 -0.056 0.000 2.358 167 V HA -0.228 3.907 4.120 0.025 0.000 0.246 167 V C 2.195 178.211 176.094 -0.129 0.000 1.047 167 V CA 2.258 64.484 62.300 -0.123 0.000 1.035 167 V CB -0.877 30.831 31.823 -0.191 0.000 0.658 167 V HN 0.480 nan 8.190 nan 0.000 0.452 168 D N -0.792 119.499 120.400 -0.182 0.000 2.104 168 D HA -0.200 4.455 4.640 0.025 0.000 0.194 168 D C 1.973 178.178 176.300 -0.160 0.000 0.994 168 D CA 1.536 55.393 54.000 -0.238 0.000 0.830 168 D CB -0.316 40.235 40.800 -0.415 0.000 0.959 168 D HN 0.606 nan 8.370 nan 0.000 0.452 169 W N 1.471 122.719 121.300 -0.088 0.000 2.358 169 W HA -0.138 4.536 4.660 0.024 0.000 0.303 169 W C 2.620 179.063 176.519 -0.126 0.000 1.208 169 W CA 0.701 57.978 57.345 -0.113 0.000 1.274 169 W CB -0.197 29.176 29.460 -0.144 0.000 1.138 169 W HN -0.056 nan 8.180 nan 0.000 0.515 170 A N 0.453 123.335 122.820 0.103 0.000 1.883 170 A HA -0.211 4.124 4.320 0.025 0.000 0.217 170 A C 1.914 179.490 177.584 -0.014 0.000 1.186 170 A CA 1.658 53.698 52.037 0.005 0.000 0.624 170 A CB -1.082 17.893 19.000 -0.041 0.000 0.822 170 A HN 0.309 nan 8.150 nan 0.000 0.444 171 L N -1.333 119.872 121.223 -0.031 0.000 2.093 171 L HA -0.165 4.190 4.340 0.025 0.000 0.208 171 L C 2.852 179.721 176.870 -0.001 0.000 1.085 171 L CA 1.344 56.160 54.840 -0.039 0.000 0.755 171 L CB -0.464 41.553 42.059 -0.068 0.000 0.904 171 L HN 0.421 nan 8.230 nan 0.000 0.435 172 M N -0.713 118.911 119.600 0.041 0.000 2.175 172 M HA -0.174 4.321 4.480 0.025 0.000 0.264 172 M C 2.158 178.507 176.300 0.083 0.000 1.063 172 M CA 1.628 56.978 55.300 0.084 0.000 1.119 172 M CB -0.172 32.536 32.600 0.180 0.000 1.377 172 M HN 0.245 nan 8.290 nan 0.000 0.415 173 L N -0.623 120.642 121.223 0.070 0.000 2.270 173 L HA -0.089 4.266 4.340 0.025 0.000 0.210 173 L C 2.546 179.418 176.870 0.003 0.000 1.104 173 L CA 0.503 55.358 54.840 0.024 0.000 0.804 173 L CB -0.634 41.392 42.059 -0.055 0.000 0.937 173 L HN 0.338 nan 8.230 nan 0.000 0.450 174 E N 1.420 121.616 120.200 -0.007 0.000 2.086 174 E HA -0.239 4.127 4.350 0.025 0.000 0.200 174 E C -0.613 175.983 176.600 -0.007 0.000 1.012 174 E CA 1.911 58.301 56.400 -0.016 0.000 0.812 174 E CB -0.882 28.803 29.700 -0.025 0.000 0.743 174 E HN 0.344 nan 8.360 nan 0.000 0.453 175 P HA -0.074 nan 4.420 nan 0.000 0.226 175 P C 1.563 178.868 177.300 0.008 0.000 1.153 175 P CA 1.221 64.323 63.100 0.004 0.000 0.777 175 P CB -0.264 31.441 31.700 0.007 0.000 0.794 176 I N -5.316 115.263 120.570 0.014 0.000 4.312 176 I HA 0.441 4.626 4.170 0.025 0.000 0.324 176 I C 0.928 177.057 176.117 0.020 0.000 1.298 176 I CA -0.463 60.848 61.300 0.018 0.000 1.231 176 I CB -0.150 37.867 38.000 0.027 0.000 1.152 176 I HN -0.282 nan 8.210 nan 0.000 0.421 177 A N 1.742 124.572 122.820 0.016 0.000 2.332 177 A HA 0.263 4.598 4.320 0.025 0.000 0.258 177 A C 1.365 178.950 177.584 0.001 0.000 1.087 177 A CA -0.197 51.848 52.037 0.013 0.000 0.802 177 A CB 0.651 19.645 19.000 -0.010 0.000 1.042 177 A HN 0.345 nan 8.150 nan 0.000 0.489 178 K N -0.244 120.156 120.400 0.000 0.000 2.057 178 K HA -0.094 4.241 4.320 0.025 0.000 0.207 178 K C 0.420 177.011 176.600 -0.014 0.000 1.049 178 K CA 1.865 58.148 56.287 -0.006 0.000 0.931 178 K CB 0.041 32.538 32.500 -0.005 0.000 0.714 178 K HN 0.778 nan 8.250 nan 0.000 0.440 179 E N -0.210 119.977 120.200 -0.021 0.000 2.335 179 E HA 0.259 4.625 4.350 0.025 0.000 0.280 179 E C -1.944 174.629 176.600 -0.045 0.000 0.918 179 E CA -0.762 55.620 56.400 -0.030 0.000 0.765 179 E CB 2.227 31.909 29.700 -0.031 0.000 1.218 179 E HN -0.081 nan 8.360 nan 0.000 0.425 180 V N 2.513 122.398 119.914 -0.048 0.000 2.588 180 V HA 0.541 4.677 4.120 0.025 0.000 0.304 180 V C -0.612 175.451 176.094 -0.052 0.000 1.042 180 V CA -0.649 61.614 62.300 -0.063 0.000 0.877 180 V CB 1.961 33.747 31.823 -0.062 0.000 0.996 180 V HN 0.658 nan 8.190 nan 0.000 0.425 181 S N 4.432 120.098 115.700 -0.057 0.000 2.526 181 S HA 0.742 5.227 4.470 0.025 0.000 0.293 181 S C -0.722 173.866 174.600 -0.020 0.000 1.092 181 S CA -0.469 57.707 58.200 -0.039 0.000 0.980 181 S CB 2.072 65.240 63.200 -0.053 0.000 1.048 181 S HN 0.703 nan 8.310 nan 0.000 0.483 182 I N 2.742 123.327 120.570 0.025 0.000 2.465 182 I HA 0.580 4.765 4.170 0.025 0.000 0.291 182 I C -1.902 174.303 176.117 0.146 0.000 1.014 182 I CA -1.150 60.202 61.300 0.087 0.000 1.093 182 I CB 0.911 38.982 38.000 0.117 0.000 1.267 182 I HN 0.532 nan 8.210 nan 0.000 0.431 183 I N 7.397 128.058 120.570 0.151 0.000 2.389 183 I HA 0.425 4.610 4.170 0.025 0.000 0.288 183 I C -0.702 175.560 176.117 0.242 0.000 0.999 183 I CA -0.266 61.133 61.300 0.165 0.000 1.129 183 I CB 1.400 39.460 38.000 0.100 0.000 1.288 183 I HN 0.494 nan 8.210 nan 0.000 0.444 184 H N 4.639 123.744 119.070 0.058 0.000 2.851 184 H HA 0.498 5.069 4.556 0.025 0.000 0.372 184 H C 0.253 175.528 175.328 -0.090 0.000 1.158 184 H CA -1.315 54.677 56.048 -0.093 0.000 1.159 184 H CB 1.680 31.165 29.762 -0.462 0.000 1.757 184 H HN 0.569 nan 8.280 nan 0.000 0.546 185 R N 2.457 122.621 120.500 -0.561 0.000 2.313 185 R HA 0.304 4.659 4.340 0.025 0.000 0.199 185 R C -0.362 175.603 176.300 -0.557 0.000 0.958 185 R CA 0.190 56.030 56.100 -0.433 0.000 1.047 185 R CB 0.345 30.480 30.300 -0.275 0.000 0.955 185 R HN 0.324 nan 8.270 nan 0.000 0.481 186 R N -0.262 119.692 120.500 -0.911 0.000 2.774 186 R HA 0.207 4.562 4.340 0.025 0.000 0.272 186 R C -0.588 175.490 176.300 -0.370 0.000 1.000 186 R CA -0.917 54.872 56.100 -0.517 0.000 0.906 186 R CB 1.396 31.459 30.300 -0.394 0.000 1.227 186 R HN -0.086 nan 8.270 nan 0.000 0.468 187 D N 0.835 121.148 120.400 -0.145 0.000 2.224 187 D HA -0.087 4.568 4.640 0.025 0.000 0.205 187 D C 0.241 176.606 176.300 0.108 0.000 0.965 187 D CA 1.369 55.371 54.000 0.003 0.000 0.852 187 D CB 0.293 41.110 40.800 0.028 0.000 0.947 187 D HN 0.115 nan 8.370 nan 0.000 0.494 188 K N 0.497 120.938 120.400 0.067 0.000 2.297 188 K HA 0.141 4.477 4.320 0.025 0.000 0.286 188 K C -0.745 175.975 176.600 0.200 0.000 1.053 188 K CA -0.150 56.236 56.287 0.166 0.000 0.940 188 K CB 0.040 32.603 32.500 0.105 0.000 1.019 188 K HN -0.297 nan 8.250 nan 0.000 0.475 189 F N 2.803 122.864 119.950 0.185 0.000 2.382 189 F HA 0.317 4.859 4.527 0.025 0.000 0.331 189 F C 1.784 177.589 175.800 0.010 0.000 1.121 189 F CA -0.192 57.839 58.000 0.051 0.000 1.183 189 F CB 1.175 40.149 39.000 -0.044 0.000 1.207 189 F HN 0.602 nan 8.300 nan 0.000 0.555 190 R N 1.478 122.026 120.500 0.080 0.000 2.210 190 R HA 0.263 4.618 4.340 0.025 0.000 0.203 190 R C 0.587 176.881 176.300 -0.011 0.000 1.010 190 R CA 0.313 56.434 56.100 0.034 0.000 1.008 190 R CB -0.053 30.239 30.300 -0.012 0.000 0.923 190 R HN 0.732 nan 8.270 nan 0.000 0.469 191 A N 0.698 123.515 122.820 -0.006 0.000 2.429 191 A HA 0.039 4.374 4.320 0.025 0.000 0.242 191 A C -0.788 176.755 177.584 -0.069 0.000 1.088 191 A CA -0.077 51.892 52.037 -0.115 0.000 0.784 191 A CB -0.077 18.868 19.000 -0.091 0.000 1.038 191 A HN 0.525 nan 8.150 nan 0.000 0.501 192 H N -0.062 119.017 119.070 0.014 0.000 2.897 192 H HA 0.069 4.640 4.556 0.026 0.000 0.347 192 H C 0.819 176.167 175.328 0.033 0.000 1.068 192 H CA 0.215 56.280 56.048 0.029 0.000 1.426 192 H CB 0.620 30.398 29.762 0.027 0.000 1.410 192 H HN 0.858 nan 8.280 nan 0.000 0.597 193 E N 1.094 121.411 120.200 0.195 0.000 2.085 193 E HA -0.250 4.116 4.350 0.025 0.000 0.194 193 E C 1.775 178.441 176.600 0.109 0.000 0.994 193 E CA 1.513 57.990 56.400 0.129 0.000 0.801 193 E CB -0.061 29.710 29.700 0.119 0.000 0.743 193 E HN 0.621 nan 8.360 nan 0.000 0.453 194 H N -0.489 118.608 119.070 0.044 0.000 2.353 194 H HA -0.004 4.567 4.556 0.025 0.000 0.300 194 H C 1.942 177.267 175.328 -0.006 0.000 1.090 194 H CA 1.885 57.943 56.048 0.016 0.000 1.327 194 H CB -0.048 29.718 29.762 0.006 0.000 1.383 194 H HN 0.023 nan 8.280 nan 0.000 0.508 195 S N -0.724 114.993 115.700 0.028 0.000 2.370 195 S HA -0.151 4.334 4.470 0.025 0.000 0.226 195 S C 2.335 176.819 174.600 -0.194 0.000 1.033 195 S CA 1.208 59.360 58.200 -0.080 0.000 1.011 195 S CB -0.339 62.847 63.200 -0.024 0.000 0.852 195 S HN 0.270 nan 8.310 nan 0.000 0.457 196 V N 1.841 121.654 119.914 -0.168 0.000 2.358 196 V HA -0.168 3.967 4.120 0.025 0.000 0.246 196 V C 2.308 178.288 176.094 -0.190 0.000 1.047 196 V CA 1.580 63.718 62.300 -0.269 0.000 1.035 196 V CB -0.682 31.060 31.823 -0.134 0.000 0.658 196 V HN 0.485 nan 8.190 nan 0.000 0.452 197 E N 0.422 120.560 120.200 -0.104 0.000 2.085 197 E HA -0.231 4.134 4.350 0.025 0.000 0.194 197 E C 2.129 178.639 176.600 -0.151 0.000 0.994 197 E CA 1.479 57.831 56.400 -0.080 0.000 0.801 197 E CB -0.244 29.388 29.700 -0.113 0.000 0.743 197 E HN 0.588 nan 8.360 nan 0.000 0.453 198 N N 0.951 119.491 118.700 -0.266 0.000 2.120 198 N HA -0.163 4.592 4.740 0.025 0.000 0.188 198 N C 1.898 177.296 175.510 -0.187 0.000 1.024 198 N CA 0.667 53.580 53.050 -0.228 0.000 0.852 198 N CB -0.413 37.926 38.487 -0.245 0.000 1.003 198 N HN 0.089 nan 8.380 nan 0.000 0.424 199 L N 1.306 122.370 121.223 -0.265 0.000 2.012 199 L HA -0.175 4.180 4.340 0.025 0.000 0.210 199 L C 2.124 178.817 176.870 -0.296 0.000 1.073 199 L CA 1.849 56.483 54.840 -0.342 0.000 0.748 199 L CB -0.713 40.997 42.059 -0.581 0.000 0.891 199 L HN 0.272 nan 8.230 nan 0.000 0.431 200 H N -0.708 118.275 119.070 -0.145 0.000 2.423 200 H HA 0.075 4.647 4.556 0.025 0.000 0.297 200 H C 2.082 177.372 175.328 -0.063 0.000 1.075 200 H CA 1.184 57.181 56.048 -0.085 0.000 1.342 200 H CB -0.259 29.466 29.762 -0.061 0.000 1.395 200 H HN 0.520 nan 8.280 nan 0.000 0.530 201 A N 1.126 123.963 122.820 0.028 0.000 2.119 201 A HA -0.033 4.302 4.320 0.025 0.000 0.217 201 A C 1.787 179.361 177.584 -0.016 0.000 1.153 201 A CA 0.596 52.633 52.037 0.000 0.000 0.692 201 A CB -0.262 18.723 19.000 -0.025 0.000 0.799 201 A HN 0.427 nan 8.150 nan 0.000 0.458 202 S N -0.738 114.939 115.700 -0.038 0.000 2.661 202 S HA 0.321 4.806 4.470 0.025 0.000 0.265 202 S C 0.462 175.048 174.600 -0.025 0.000 1.225 202 S CA -0.233 57.943 58.200 -0.040 0.000 0.986 202 S CB 0.618 63.779 63.200 -0.065 0.000 1.008 202 S HN 0.285 nan 8.310 nan 0.000 0.565 203 K N -0.039 120.347 120.400 -0.024 0.000 2.417 203 K HA 0.246 4.582 4.320 0.025 0.000 0.196 203 K C -0.457 176.130 176.600 -0.022 0.000 1.023 203 K CA -0.124 56.153 56.287 -0.016 0.000 1.122 203 K CB -0.032 32.459 32.500 -0.014 0.000 0.850 203 K HN 0.338 nan 8.250 nan 0.000 0.521 204 V N 2.795 122.688 119.914 -0.035 0.000 2.599 204 V HA -0.093 4.042 4.120 0.025 0.000 0.300 204 V C 0.419 176.500 176.094 -0.021 0.000 1.034 204 V CA -0.237 62.039 62.300 -0.040 0.000 1.115 204 V CB 0.196 31.978 31.823 -0.068 0.000 0.934 204 V HN 0.298 nan 8.190 nan 0.000 0.485 205 N N 5.081 123.771 118.700 -0.016 0.000 2.406 205 N HA 0.111 4.866 4.740 0.025 0.000 0.265 205 N C -0.680 174.842 175.510 0.019 0.000 1.203 205 N CA -0.006 53.042 53.050 -0.003 0.000 0.945 205 N CB 0.664 39.137 38.487 -0.023 0.000 1.165 205 N HN 0.419 nan 8.380 nan 0.000 0.485 206 V N 5.408 125.360 119.914 0.063 0.000 2.406 206 V HA 0.253 4.389 4.120 0.025 0.000 0.272 206 V C 0.378 176.561 176.094 0.150 0.000 1.043 206 V CA -0.540 61.845 62.300 0.141 0.000 0.915 206 V CB 0.690 32.636 31.823 0.206 0.000 0.988 206 V HN 0.515 nan 8.190 nan 0.000 0.466 207 L N 6.432 127.736 121.223 0.135 0.000 2.301 207 L HA 0.607 4.963 4.340 0.025 0.000 0.278 207 L C 0.132 177.199 176.870 0.328 0.000 1.022 207 L CA -0.079 54.810 54.840 0.081 0.000 0.854 207 L CB 1.493 43.407 42.059 -0.242 0.000 1.226 207 L HN 0.841 nan 8.230 nan 0.000 0.429 208 T N 0.231 115.050 114.554 0.443 0.000 2.903 208 T HA 0.631 4.997 4.350 0.025 0.000 0.299 208 T C -2.985 171.837 174.700 0.203 0.000 1.093 208 T CA -2.049 60.239 62.100 0.312 0.000 1.002 208 T CB 2.375 71.325 68.868 0.137 0.000 1.127 208 T HN 0.139 nan 8.240 nan 0.000 0.488 209 P HA 0.575 nan 4.420 nan 0.000 0.295 209 P C -1.542 175.532 177.300 -0.376 0.000 1.354 209 P CA -0.427 62.550 63.100 -0.204 0.000 0.814 209 P CB -0.084 31.467 31.700 -0.250 0.000 0.935 210 F N 1.994 121.894 119.950 -0.084 0.000 2.588 210 F HA 0.533 5.074 4.527 0.025 0.000 0.314 210 F C 0.352 176.132 175.800 -0.034 0.000 1.069 210 F CA -0.876 57.100 58.000 -0.040 0.000 0.931 210 F CB 2.290 41.287 39.000 -0.005 0.000 1.260 210 F HN 0.144 nan 8.300 nan 0.000 0.465 211 V N -0.226 119.795 119.914 0.179 0.000 2.914 211 V HA 0.749 4.884 4.120 0.025 0.000 0.314 211 V C -2.852 173.333 176.094 0.152 0.000 1.084 211 V CA -2.935 59.445 62.300 0.133 0.000 0.963 211 V CB 1.781 33.639 31.823 0.060 0.000 1.025 211 V HN 0.490 nan 8.190 nan 0.000 0.432 212 P HA 0.281 nan 4.420 nan 0.000 0.267 212 P C 0.216 177.570 177.300 0.091 0.000 1.205 212 P CA 0.338 63.503 63.100 0.107 0.000 0.765 212 P CB 1.541 33.306 31.700 0.108 0.000 0.828 213 A N 3.141 126.005 122.820 0.073 0.000 2.013 213 A HA 0.153 4.488 4.320 0.025 0.000 0.204 213 A C 0.656 178.272 177.584 0.053 0.000 1.262 213 A CA 0.720 52.794 52.037 0.062 0.000 0.800 213 A CB 0.016 19.053 19.000 0.062 0.000 0.909 213 A HN 0.599 nan 8.150 nan 0.000 0.472 214 E N -0.505 119.721 120.200 0.044 0.000 2.354 214 E HA 0.512 4.877 4.350 0.025 0.000 0.283 214 E C -1.972 174.641 176.600 0.022 0.000 0.938 214 E CA -0.496 55.928 56.400 0.040 0.000 0.777 214 E CB 1.365 31.086 29.700 0.035 0.000 1.222 214 E HN 0.257 nan 8.360 nan 0.000 0.423 215 L N 5.071 126.315 121.223 0.036 0.000 2.295 215 L HA 0.581 4.936 4.340 0.025 0.000 0.285 215 L C -0.307 176.580 176.870 0.028 0.000 1.035 215 L CA -0.716 54.117 54.840 -0.012 0.000 0.806 215 L CB 1.147 43.202 42.059 -0.007 0.000 1.214 215 L HN 0.451 nan 8.230 nan 0.000 0.426 216 I N 2.283 122.835 120.570 -0.030 0.000 2.465 216 I HA 0.779 4.964 4.170 0.025 0.000 0.291 216 I C 0.112 176.230 176.117 0.001 0.000 1.014 216 I CA -0.530 60.782 61.300 0.019 0.000 1.093 216 I CB 2.064 40.067 38.000 0.005 0.000 1.267 216 I HN 0.715 nan 8.210 nan 0.000 0.431 217 G N 4.636 113.497 108.800 0.101 0.000 2.046 217 G HA2 0.044 4.019 3.960 0.025 0.000 0.245 217 G HA3 0.044 4.019 3.960 0.025 0.000 0.245 217 G C -0.011 175.019 174.900 0.217 0.000 1.723 217 G CA -0.485 44.686 45.100 0.118 0.000 0.909 217 G HN 0.807 nan 8.290 nan 0.000 0.737 218 E N 1.131 121.405 120.200 0.122 0.000 2.072 218 E HA -0.096 4.269 4.350 0.025 0.000 0.191 218 E C 1.017 177.672 176.600 0.091 0.000 0.985 218 E CA 1.558 58.009 56.400 0.086 0.000 0.801 218 E CB 0.313 30.042 29.700 0.048 0.000 0.750 218 E HN 0.394 nan 8.360 nan 0.000 0.452 219 D N 0.519 120.988 120.400 0.116 0.000 3.013 219 D HA 0.129 4.785 4.640 0.025 0.000 0.256 219 D C -0.056 176.371 176.300 0.211 0.000 1.573 219 D CA 0.289 54.352 54.000 0.105 0.000 1.197 219 D CB 0.348 41.184 40.800 0.060 0.000 1.041 219 D HN -0.075 nan 8.370 nan 0.000 0.304 220 K N 0.326 120.819 120.400 0.154 0.000 2.098 220 K HA 0.433 4.768 4.320 0.025 0.000 0.257 220 K C -0.099 176.505 176.600 0.007 0.000 0.999 220 K CA -0.645 55.717 56.287 0.125 0.000 0.924 220 K CB 1.772 34.295 32.500 0.038 0.000 1.028 220 K HN 0.173 nan 8.250 nan 0.000 0.466 221 I N 2.396 122.786 120.570 -0.298 0.000 2.668 221 I HA -0.119 4.066 4.170 0.025 0.000 0.285 221 I C 1.010 177.010 176.117 -0.196 0.000 1.168 221 I CA 0.724 61.743 61.300 -0.468 0.000 1.424 221 I CB 0.302 37.927 38.000 -0.626 0.000 1.377 221 I HN 0.699 nan 8.210 nan 0.000 0.560 222 E N 4.221 124.341 120.200 -0.133 0.000 2.330 222 E HA 0.125 4.490 4.350 0.025 0.000 0.200 222 E C -0.167 176.386 176.600 -0.078 0.000 0.922 222 E CA 0.208 56.563 56.400 -0.076 0.000 0.935 222 E CB 0.551 30.229 29.700 -0.037 0.000 0.917 222 E HN 0.630 nan 8.360 nan 0.000 0.491 223 Q N 0.747 120.493 119.800 -0.090 0.000 2.359 223 Q HA 0.485 4.841 4.340 0.025 0.000 0.274 223 Q C -1.675 174.272 176.000 -0.088 0.000 1.074 223 Q CA -0.844 54.915 55.803 -0.073 0.000 0.810 223 Q CB 2.929 31.640 28.738 -0.044 0.000 1.342 223 Q HN -0.037 nan 8.270 nan 0.000 0.427 224 L N 2.041 123.218 121.223 -0.077 0.000 2.319 224 L HA 0.504 4.860 4.340 0.025 0.000 0.281 224 L C -1.492 175.351 176.870 -0.045 0.000 1.005 224 L CA -0.590 54.209 54.840 -0.069 0.000 0.828 224 L CB 1.721 43.732 42.059 -0.081 0.000 1.227 224 L HN 0.429 nan 8.230 nan 0.000 0.415 225 V N 6.359 126.260 119.914 -0.021 0.000 2.439 225 V HA 0.470 4.605 4.120 0.025 0.000 0.282 225 V C 0.205 176.312 176.094 0.021 0.000 1.039 225 V CA -0.437 61.862 62.300 -0.002 0.000 0.913 225 V CB 1.218 33.050 31.823 0.014 0.000 0.983 225 V HN 0.654 nan 8.190 nan 0.000 0.460 226 L N 4.741 125.980 121.223 0.028 0.000 2.333 226 L HA 0.739 5.095 4.340 0.025 0.000 0.269 226 L C -0.160 176.841 176.870 0.219 0.000 1.010 226 L CA -0.613 54.289 54.840 0.103 0.000 0.818 226 L CB 1.995 44.057 42.059 0.005 0.000 1.306 226 L HN 0.805 nan 8.230 nan 0.000 0.430 227 E N 0.190 120.567 120.200 0.296 0.000 2.272 227 E HA 0.387 4.752 4.350 0.025 0.000 0.269 227 E C -1.242 175.442 176.600 0.140 0.000 0.877 227 E CA -0.909 55.636 56.400 0.241 0.000 0.755 227 E CB 2.348 32.106 29.700 0.098 0.000 1.192 227 E HN 0.459 nan 8.360 nan 0.000 0.422 228 E N 1.973 122.086 120.200 -0.144 0.000 2.384 228 E HA 0.075 4.440 4.350 0.025 0.000 0.266 228 E C -0.498 175.889 176.600 -0.355 0.000 1.012 228 E CA -0.410 55.562 56.400 -0.715 0.000 0.901 228 E CB 0.994 30.310 29.700 -0.640 0.000 0.967 228 E HN 0.362 nan 8.360 nan 0.000 0.435 229 V N 5.914 125.607 119.914 -0.369 0.000 2.572 229 V HA -0.020 4.115 4.120 0.025 0.000 0.291 229 V C 0.428 176.409 176.094 -0.188 0.000 1.039 229 V CA 0.130 62.300 62.300 -0.217 0.000 1.055 229 V CB 0.656 32.357 31.823 -0.203 0.000 0.969 229 V HN 0.892 nan 8.190 nan 0.000 0.482 230 K N 2.278 122.600 120.400 -0.129 0.000 3.077 230 K HA -0.185 4.150 4.320 0.025 0.000 0.264 230 K C 0.404 176.939 176.600 -0.107 0.000 1.008 230 K CA 0.695 56.921 56.287 -0.102 0.000 0.740 230 K CB -1.263 31.181 32.500 -0.094 0.000 1.273 230 K HN 1.080 nan 8.250 nan 0.000 0.477 231 G N -0.148 108.584 108.800 -0.114 0.000 2.727 231 G HA2 0.456 4.431 3.960 0.025 0.000 0.289 231 G HA3 0.456 4.431 3.960 0.025 0.000 0.289 231 G C -1.578 173.281 174.900 -0.068 0.000 1.418 231 G CA -0.650 44.388 45.100 -0.104 0.000 0.818 231 G HN 0.093 nan 8.290 nan 0.000 0.486 232 D N 0.428 120.801 120.400 -0.044 0.000 2.456 232 D HA 0.367 5.022 4.640 0.025 0.000 0.287 232 D C -0.241 176.062 176.300 0.006 0.000 1.186 232 D CA -0.086 53.904 54.000 -0.015 0.000 0.916 232 D CB 1.485 42.279 40.800 -0.010 0.000 1.029 232 D HN 0.441 nan 8.370 nan 0.000 0.498 233 R N 0.999 121.513 120.500 0.023 0.000 2.579 233 R HA 0.274 4.630 4.340 0.025 0.000 0.260 233 R C -1.462 174.931 176.300 0.155 0.000 1.103 233 R CA -0.627 55.522 56.100 0.082 0.000 0.942 233 R CB 1.790 32.152 30.300 0.103 0.000 1.251 233 R HN -0.069 nan 8.270 nan 0.000 0.450 234 K N 2.025 122.512 120.400 0.144 0.000 2.281 234 K HA 0.464 4.800 4.320 0.025 0.000 0.242 234 K C -0.896 175.770 176.600 0.111 0.000 0.971 234 K CA -1.056 55.323 56.287 0.154 0.000 0.834 234 K CB 1.850 34.400 32.500 0.084 0.000 1.181 234 K HN 0.449 nan 8.250 nan 0.000 0.435 235 E N 1.645 121.870 120.200 0.041 0.000 2.317 235 E HA 0.431 4.796 4.350 0.025 0.000 0.270 235 E C -0.858 175.706 176.600 -0.059 0.000 0.885 235 E CA -0.632 55.730 56.400 -0.064 0.000 0.760 235 E CB 2.368 31.921 29.700 -0.246 0.000 1.227 235 E HN 0.428 nan 8.360 nan 0.000 0.434 236 I N 2.629 123.166 120.570 -0.054 0.000 2.436 236 I HA 0.358 4.543 4.170 0.025 0.000 0.289 236 I C -0.382 175.698 176.117 -0.061 0.000 1.010 236 I CA -0.732 60.540 61.300 -0.048 0.000 1.098 236 I CB 1.345 39.328 38.000 -0.027 0.000 1.266 236 I HN 0.178 nan 8.210 nan 0.000 0.434 237 L N 5.565 126.747 121.223 -0.068 0.000 2.307 237 L HA 0.431 4.786 4.340 0.025 0.000 0.284 237 L C -0.118 176.716 176.870 -0.059 0.000 1.023 237 L CA -0.893 53.906 54.840 -0.068 0.000 0.810 237 L CB 1.303 43.313 42.059 -0.081 0.000 1.231 237 L HN 0.471 nan 8.230 nan 0.000 0.423 238 E N 5.192 125.362 120.200 -0.050 0.000 2.194 238 E HA 0.437 4.802 4.350 0.025 0.000 0.284 238 E C -0.508 176.063 176.600 -0.050 0.000 1.035 238 E CA -0.126 56.246 56.400 -0.045 0.000 0.836 238 E CB 1.694 31.373 29.700 -0.034 0.000 1.070 238 E HN 0.506 nan 8.360 nan 0.000 0.401 239 I N -1.343 119.193 120.570 -0.056 0.000 2.969 239 I HA 0.432 4.617 4.170 0.025 0.000 0.307 239 I C -0.118 175.971 176.117 -0.047 0.000 1.149 239 I CA -0.812 60.453 61.300 -0.058 0.000 1.008 239 I CB 2.341 40.293 38.000 -0.080 0.000 1.232 239 I HN -0.009 nan 8.210 nan 0.000 0.435 240 D N 1.199 121.584 120.400 -0.025 0.000 2.388 240 D HA 0.194 4.849 4.640 0.025 0.000 0.208 240 D C -0.467 175.855 176.300 0.036 0.000 1.035 240 D CA 0.753 54.756 54.000 0.005 0.000 0.875 240 D CB 0.703 41.520 40.800 0.029 0.000 0.984 240 D HN 0.582 nan 8.370 nan 0.000 0.508 241 D N 0.400 120.818 120.400 0.030 0.000 2.753 241 D HA 0.286 4.941 4.640 0.025 0.000 0.224 241 D C -1.308 174.972 176.300 -0.033 0.000 1.213 241 D CA -0.544 53.510 54.000 0.090 0.000 0.833 241 D CB 3.024 43.990 40.800 0.277 0.000 1.607 241 D HN -0.137 nan 8.370 nan 0.000 0.463 242 L N 2.307 123.509 121.223 -0.036 0.000 2.349 242 L HA 0.532 4.887 4.340 0.025 0.000 0.278 242 L C -1.325 175.473 176.870 -0.119 0.000 0.996 242 L CA -0.379 54.384 54.840 -0.129 0.000 0.825 242 L CB 1.264 43.208 42.059 -0.191 0.000 1.243 242 L HN 0.337 nan 8.230 nan 0.000 0.412 243 I N 5.612 126.070 120.570 -0.187 0.000 2.354 243 I HA 0.451 4.636 4.170 0.025 0.000 0.292 243 I C -0.717 175.263 176.117 -0.228 0.000 0.989 243 I CA -0.918 60.253 61.300 -0.214 0.000 1.188 243 I CB 1.848 39.649 38.000 -0.332 0.000 1.342 243 I HN 0.230 nan 8.210 nan 0.000 0.457 244 V N 5.452 125.194 119.914 -0.286 0.000 2.384 244 V HA 0.298 4.433 4.120 0.025 0.000 0.287 244 V C -0.323 175.696 176.094 -0.125 0.000 1.020 244 V CA -0.622 61.481 62.300 -0.328 0.000 0.850 244 V CB 1.288 32.839 31.823 -0.453 0.000 0.987 244 V HN 0.717 nan 8.190 nan 0.000 0.436 245 N N 3.937 122.589 118.700 -0.080 0.000 2.918 245 N HA 0.335 5.091 4.740 0.025 0.000 0.270 245 N C -0.641 174.986 175.510 0.195 0.000 1.536 245 N CA -0.413 52.677 53.050 0.066 0.000 0.877 245 N CB 0.588 39.153 38.487 0.130 0.000 1.190 245 N HN 0.586 nan 8.380 nan 0.000 0.492 246 Y N 0.723 121.014 120.300 -0.015 0.000 2.571 246 Y HA 0.365 4.929 4.550 0.023 0.000 0.275 246 Y C 1.559 177.400 175.900 -0.099 0.000 1.179 246 Y CA -0.539 57.547 58.100 -0.024 0.000 1.242 246 Y CB -0.285 38.189 38.460 0.023 0.000 1.126 246 Y HN 0.447 nan 8.280 nan 0.000 0.524 247 G N 0.291 109.037 108.800 -0.088 0.000 2.632 247 G HA2 -0.217 3.758 3.960 0.025 0.000 0.224 247 G HA3 -0.217 3.758 3.960 0.025 0.000 0.224 247 G C -0.983 173.601 174.900 -0.527 0.000 1.341 247 G CA -0.743 44.224 45.100 -0.221 0.000 0.880 247 G HN 0.057 nan 8.290 nan 0.000 0.566 248 F N -1.254 118.770 119.950 0.123 0.000 2.588 248 F HA 0.729 5.269 4.527 0.022 0.000 0.314 248 F C 0.421 176.359 175.800 0.230 0.000 1.069 248 F CA -0.559 57.541 58.000 0.167 0.000 0.931 248 F CB 2.341 41.391 39.000 0.084 0.000 1.260 248 F HN 0.598 nan 8.300 nan 0.000 0.465 249 V N 1.814 121.989 119.914 0.434 0.000 2.823 249 V HA 0.881 5.017 4.120 0.025 0.000 0.312 249 V C -1.124 175.113 176.094 0.237 0.000 1.072 249 V CA -0.309 62.154 62.300 0.272 0.000 0.937 249 V CB 2.096 34.006 31.823 0.144 0.000 1.013 249 V HN 0.895 nan 8.190 nan 0.000 0.430 250 S N 3.717 119.449 115.700 0.055 0.000 2.569 250 S HA 0.958 5.443 4.470 0.025 0.000 0.280 250 S C -0.735 173.800 174.600 -0.108 0.000 1.111 250 S CA -0.067 58.047 58.200 -0.143 0.000 0.887 250 S CB 1.894 64.770 63.200 -0.540 0.000 1.095 250 S HN 1.960 nan 8.310 nan 0.000 0.476 251 S N 0.979 116.607 115.700 -0.120 0.000 2.567 251 S HA 0.532 5.017 4.470 0.025 0.000 0.270 251 S C 0.080 174.606 174.600 -0.122 0.000 1.152 251 S CA -0.846 57.292 58.200 -0.102 0.000 0.835 251 S CB 0.649 63.810 63.200 -0.065 0.000 1.115 251 S HN 0.490 nan 8.310 nan 0.000 0.459 252 L N 2.387 123.530 121.223 -0.133 0.000 2.042 252 L HA 0.192 4.547 4.340 0.025 0.000 0.210 252 L C 2.333 179.092 176.870 -0.185 0.000 1.076 252 L CA 2.834 57.571 54.840 -0.172 0.000 0.749 252 L CB -1.642 40.306 42.059 -0.184 0.000 0.893 252 L HN 1.338 nan 8.230 nan 0.000 0.432 253 G N -0.323 108.392 108.800 -0.141 0.000 2.665 253 G HA2 -0.376 3.599 3.960 0.025 0.000 0.326 253 G HA3 -0.376 3.599 3.960 0.025 0.000 0.326 253 G C -1.199 173.596 174.900 -0.174 0.000 1.231 253 G CA 0.472 45.502 45.100 -0.117 0.000 0.992 253 G HN 0.305 nan 8.290 nan 0.000 0.549 254 P HA 0.170 nan 4.420 nan 0.000 0.241 254 P C 1.996 178.859 177.300 -0.728 0.000 1.191 254 P CA 0.955 63.939 63.100 -0.192 0.000 0.771 254 P CB -0.077 31.671 31.700 0.080 0.000 0.929 255 I N 0.392 120.404 120.570 -0.931 0.000 2.423 255 I HA -0.223 3.962 4.170 0.025 0.000 0.254 255 I C 2.030 177.542 176.117 -1.009 0.000 1.151 255 I CA 1.518 61.895 61.300 -1.537 0.000 1.421 255 I CB -0.565 36.947 38.000 -0.813 0.000 1.079 255 I HN -0.053 nan 8.210 nan 0.000 0.431 256 K N 0.684 120.743 120.400 -0.568 0.000 2.555 256 K HA -0.024 4.311 4.320 0.025 0.000 0.193 256 K C 0.642 177.097 176.600 -0.242 0.000 1.032 256 K CA 0.689 56.780 56.287 -0.326 0.000 1.004 256 K CB -0.237 32.139 32.500 -0.207 0.000 0.804 256 K HN 0.482 nan 8.250 nan 0.000 0.496 257 N N -0.604 117.913 118.700 -0.306 0.000 2.234 257 N HA 0.035 4.790 4.740 0.025 0.000 0.227 257 N C -0.258 175.391 175.510 0.232 0.000 1.151 257 N CA -0.294 52.737 53.050 -0.033 0.000 0.865 257 N CB 0.458 38.968 38.487 0.038 0.000 1.066 257 N HN 0.173 nan 8.380 nan 0.000 0.515 258 W N 0.161 121.483 121.300 0.038 0.000 3.239 258 W HA 0.432 5.097 4.660 0.009 0.000 0.348 258 W C 1.193 177.747 176.519 0.057 0.000 1.183 258 W CA -0.524 56.868 57.345 0.078 0.000 1.819 258 W CB -0.616 28.928 29.460 0.140 0.000 1.091 258 W HN 0.073 nan 8.180 nan 0.000 0.629 259 G N 1.036 109.949 108.800 0.189 0.000 2.153 259 G HA2 -0.312 3.663 3.960 0.025 0.000 0.252 259 G HA3 -0.312 3.663 3.960 0.025 0.000 0.252 259 G C 0.121 175.054 174.900 0.055 0.000 0.994 259 G CA -0.069 45.094 45.100 0.105 0.000 0.698 259 G HN 0.177 nan 8.290 nan 0.000 0.521 260 L N 0.010 121.245 121.223 0.020 0.000 2.436 260 L HA 0.393 4.748 4.340 0.025 0.000 0.265 260 L C 0.667 177.494 176.870 -0.072 0.000 1.168 260 L CA -0.546 54.249 54.840 -0.075 0.000 0.815 260 L CB 0.633 42.591 42.059 -0.168 0.000 1.109 260 L HN 0.140 nan 8.230 nan 0.000 0.462 261 D N 2.275 122.628 120.400 -0.078 0.000 2.338 261 D HA 0.355 5.010 4.640 0.025 0.000 0.255 261 D C -0.666 175.590 176.300 -0.073 0.000 1.237 261 D CA 0.182 54.146 54.000 -0.061 0.000 0.883 261 D CB 0.385 41.156 40.800 -0.048 0.000 1.087 261 D HN 0.192 nan 8.370 nan 0.000 0.485 262 I N 3.224 123.752 120.570 -0.070 0.000 2.509 262 I HA 0.329 4.514 4.170 0.025 0.000 0.293 262 I C -0.176 175.904 176.117 -0.062 0.000 1.020 262 I CA -0.748 60.505 61.300 -0.079 0.000 1.088 262 I CB 1.893 39.832 38.000 -0.101 0.000 1.267 262 I HN 0.268 nan 8.210 nan 0.000 0.430 263 E N 6.031 126.195 120.200 -0.060 0.000 2.234 263 E HA 0.321 4.686 4.350 0.025 0.000 0.266 263 E C -1.011 175.554 176.600 -0.058 0.000 0.877 263 E CA -0.972 55.397 56.400 -0.051 0.000 0.758 263 E CB 1.725 31.401 29.700 -0.041 0.000 1.170 263 E HN 0.298 nan 8.360 nan 0.000 0.415 264 K N 3.292 123.659 120.400 -0.055 0.000 3.730 264 K HA -0.241 4.094 4.320 0.025 0.000 0.276 264 K C -0.485 176.075 176.600 -0.066 0.000 0.904 264 K CA 0.344 56.597 56.287 -0.056 0.000 0.741 264 K CB -1.416 31.053 32.500 -0.052 0.000 1.542 264 K HN 0.793 nan 8.250 nan 0.000 0.446 265 N N -1.482 117.173 118.700 -0.074 0.000 2.708 265 N HA -0.180 4.575 4.740 0.025 0.000 0.251 265 N C -0.797 174.657 175.510 -0.093 0.000 1.123 265 N CA 1.641 54.639 53.050 -0.087 0.000 0.739 265 N CB -0.686 37.752 38.487 -0.082 0.000 1.113 265 N HN 0.476 nan 8.380 nan 0.000 0.561 266 S N -0.160 115.487 115.700 -0.088 0.000 2.548 266 S HA 0.622 5.107 4.470 0.025 0.000 0.286 266 S C 0.298 174.848 174.600 -0.084 0.000 1.098 266 S CA -0.738 57.410 58.200 -0.086 0.000 0.930 266 S CB 2.241 65.390 63.200 -0.085 0.000 1.070 266 S HN 0.163 nan 8.310 nan 0.000 0.480 267 I N 2.277 122.799 120.570 -0.080 0.000 2.337 267 I HA 0.202 4.388 4.170 0.025 0.000 0.291 267 I C -0.298 175.790 176.117 -0.048 0.000 1.046 267 I CA -0.618 60.631 61.300 -0.085 0.000 1.324 267 I CB 0.789 38.723 38.000 -0.109 0.000 1.409 267 I HN 0.258 nan 8.210 nan 0.000 0.494 268 V N 7.727 127.615 119.914 -0.045 0.000 2.521 268 V HA 0.122 4.257 4.120 0.025 0.000 0.286 268 V C 0.301 176.400 176.094 0.009 0.000 1.034 268 V CA -0.233 62.064 62.300 -0.004 0.000 1.045 268 V CB 1.005 32.822 31.823 -0.010 0.000 0.974 268 V HN 0.566 nan 8.190 nan 0.000 0.480 269 V N 3.346 123.306 119.914 0.076 0.000 2.823 269 V HA 0.704 4.840 4.120 0.025 0.000 0.312 269 V C -0.172 175.963 176.094 0.069 0.000 1.072 269 V CA -1.150 61.193 62.300 0.072 0.000 0.937 269 V CB 1.798 33.694 31.823 0.122 0.000 1.013 269 V HN 0.890 nan 8.190 nan 0.000 0.430 270 K N 1.598 122.013 120.400 0.025 0.000 2.155 270 K HA 0.361 4.696 4.320 0.025 0.000 0.237 270 K C 1.225 177.809 176.600 -0.027 0.000 1.040 270 K CA 0.262 56.550 56.287 0.003 0.000 0.912 270 K CB 0.827 33.331 32.500 0.005 0.000 1.137 270 K HN 0.899 nan 8.250 nan 0.000 0.498 271 S N -1.050 114.616 115.700 -0.056 0.000 2.469 271 S HA -0.151 4.334 4.470 0.025 0.000 0.238 271 S C 1.690 176.270 174.600 -0.033 0.000 0.998 271 S CA 1.377 59.517 58.200 -0.101 0.000 0.957 271 S CB -1.011 62.138 63.200 -0.086 0.000 0.764 271 S HN 0.791 nan 8.310 nan 0.000 0.514 272 T N -1.664 112.912 114.554 0.037 0.000 3.113 272 T HA 0.222 4.587 4.350 0.025 0.000 0.256 272 T C 1.007 175.828 174.700 0.203 0.000 1.131 272 T CA 0.485 62.653 62.100 0.113 0.000 1.074 272 T CB -0.444 68.528 68.868 0.173 0.000 0.944 272 T HN 0.263 nan 8.240 nan 0.000 0.516 273 M N -0.401 119.295 119.600 0.160 0.000 2.970 273 M HA -0.130 4.365 4.480 0.025 0.000 0.202 273 M C -0.008 176.460 176.300 0.280 0.000 0.601 273 M CA 0.515 55.950 55.300 0.224 0.000 0.767 273 M CB -2.485 30.255 32.600 0.234 0.000 2.747 273 M HN 0.661 nan 8.290 nan 0.000 0.312 274 E N 1.699 121.984 120.200 0.142 0.000 2.331 274 E HA 0.366 4.731 4.350 0.025 0.000 0.272 274 E C 0.868 177.364 176.600 -0.172 0.000 1.036 274 E CA 0.465 56.703 56.400 -0.269 0.000 0.864 274 E CB 1.196 30.663 29.700 -0.389 0.000 1.035 274 E HN 0.369 nan 8.360 nan 0.000 0.408 275 T N 1.028 115.437 114.554 -0.242 0.000 2.801 275 T HA 0.004 4.369 4.350 0.025 0.000 0.324 275 T C 1.280 175.894 174.700 -0.143 0.000 1.088 275 T CA -0.061 61.927 62.100 -0.185 0.000 0.975 275 T CB 0.303 68.990 68.868 -0.302 0.000 1.316 275 T HN 0.646 nan 8.240 nan 0.000 0.533 276 N N -0.177 118.459 118.700 -0.107 0.000 2.512 276 N HA -0.028 4.727 4.740 0.025 0.000 0.183 276 N C 0.310 175.802 175.510 -0.030 0.000 1.073 276 N CA 0.347 53.363 53.050 -0.057 0.000 0.911 276 N CB -0.468 37.996 38.487 -0.038 0.000 0.964 276 N HN 0.664 nan 8.380 nan 0.000 0.447 277 I N 1.686 122.241 120.570 -0.025 0.000 2.312 277 I HA 0.116 4.301 4.170 0.025 0.000 0.290 277 I C 0.123 176.266 176.117 0.043 0.000 1.008 277 I CA -0.606 60.742 61.300 0.080 0.000 1.226 277 I CB 0.989 39.141 38.000 0.252 0.000 1.371 277 I HN -0.110 nan 8.210 nan 0.000 0.468 278 E N 4.668 124.882 120.200 0.025 0.000 2.452 278 E HA 0.147 4.512 4.350 0.025 0.000 0.261 278 E C 1.082 177.601 176.600 -0.135 0.000 0.987 278 E CA 0.861 57.225 56.400 -0.060 0.000 0.926 278 E CB 0.537 30.299 29.700 0.104 0.000 0.934 278 E HN 0.958 nan 8.360 nan 0.000 0.452 279 G N 3.429 111.839 108.800 -0.650 0.000 2.195 279 G HA2 -0.316 3.659 3.960 0.025 0.000 0.246 279 G HA3 -0.316 3.659 3.960 0.025 0.000 0.246 279 G C -0.034 174.669 174.900 -0.329 0.000 0.984 279 G CA -0.200 44.445 45.100 -0.758 0.000 0.633 279 G HN 0.559 nan 8.290 nan 0.000 0.525 280 F N 1.184 120.819 119.950 -0.524 0.000 2.375 280 F HA 0.695 5.234 4.527 0.019 0.000 0.361 280 F C -0.196 175.300 175.800 -0.506 0.000 1.117 280 F CA -1.476 56.259 58.000 -0.442 0.000 1.037 280 F CB 0.528 39.403 39.000 -0.209 0.000 1.192 280 F HN -0.066 nan 8.300 nan 0.000 0.452 281 F N 3.681 123.780 119.950 0.249 0.000 2.557 281 F HA 0.826 5.369 4.527 0.026 0.000 0.336 281 F C 0.059 175.946 175.800 0.145 0.000 1.058 281 F CA -0.827 57.244 58.000 0.119 0.000 0.988 281 F CB 1.724 40.750 39.000 0.043 0.000 1.275 281 F HN 0.396 nan 8.300 nan 0.000 0.488 282 A N 0.563 123.546 122.820 0.272 0.000 2.556 282 A HA 0.988 5.324 4.320 0.025 0.000 0.294 282 A C -1.610 176.079 177.584 0.175 0.000 1.091 282 A CA -0.403 51.744 52.037 0.184 0.000 0.704 282 A CB 1.606 20.659 19.000 0.089 0.000 1.300 282 A HN 1.341 nan 8.150 nan 0.000 0.406 283 A N -0.229 122.679 122.820 0.147 0.000 2.605 283 A HA 0.973 5.308 4.320 0.025 0.000 0.294 283 A C 0.352 178.003 177.584 0.113 0.000 1.062 283 A CA 0.404 52.527 52.037 0.144 0.000 0.682 283 A CB 0.542 19.633 19.000 0.153 0.000 1.278 283 A HN 2.945 nan 8.150 nan 0.000 0.410 284 G N 0.818 109.678 108.800 0.101 0.000 2.568 284 G HA2 -0.066 3.909 3.960 0.025 0.000 0.222 284 G HA3 -0.066 3.909 3.960 0.025 0.000 0.222 284 G C 0.165 175.075 174.900 0.017 0.000 1.321 284 G CA 0.733 45.863 45.100 0.051 0.000 0.893 284 G HN 0.929 nan 8.290 nan 0.000 0.569 285 D N -0.532 119.864 120.400 -0.007 0.000 2.263 285 D HA -0.003 4.652 4.640 0.025 0.000 0.208 285 D C 2.352 178.628 176.300 -0.040 0.000 0.971 285 D CA 1.063 55.044 54.000 -0.032 0.000 0.867 285 D CB -0.010 40.772 40.800 -0.029 0.000 0.929 285 D HN 0.394 nan 8.370 nan 0.000 0.492 286 I N 0.435 120.993 120.570 -0.021 0.000 2.394 286 I HA -0.102 4.083 4.170 0.025 0.000 0.251 286 I C 0.940 177.037 176.117 -0.034 0.000 1.136 286 I CA 0.245 61.526 61.300 -0.031 0.000 1.425 286 I CB -0.227 37.770 38.000 -0.007 0.000 1.079 286 I HN 0.132 nan 8.210 nan 0.000 0.425 287 C N -0.616 118.678 119.300 -0.010 0.000 2.443 287 C HA 0.722 5.198 4.460 0.025 0.000 0.369 287 C C 0.508 175.455 174.990 -0.073 0.000 1.241 287 C CA -0.226 58.795 59.018 0.005 0.000 2.413 287 C CB 0.726 28.524 27.740 0.098 0.000 2.451 287 C HN 0.503 nan 8.230 nan 0.000 0.595 288 T N 0.989 115.505 114.554 -0.063 0.000 2.864 288 T HA 0.832 5.197 4.350 0.025 0.000 0.299 288 T C -1.562 173.115 174.700 -0.039 0.000 1.166 288 T CA -0.250 61.732 62.100 -0.196 0.000 1.007 288 T CB 1.498 70.282 68.868 -0.139 0.000 1.219 288 T HN 1.613 nan 8.240 nan 0.000 0.506 289 Y N -0.930 119.366 120.300 -0.006 0.000 2.810 289 Y HA 0.510 5.075 4.550 0.025 0.000 0.355 289 Y C -0.803 175.096 175.900 -0.001 0.000 1.211 289 Y CA -1.283 56.816 58.100 -0.002 0.000 1.112 289 Y CB 0.452 38.916 38.460 0.007 0.000 1.383 289 Y HN 0.664 nan 8.280 nan 0.000 0.458 290 E N 1.002 121.339 120.200 0.229 0.000 2.415 290 E HA 0.386 4.751 4.350 0.025 0.000 0.260 290 E C 1.003 177.723 176.600 0.200 0.000 1.016 290 E CA 1.434 57.915 56.400 0.136 0.000 0.924 290 E CB 0.048 29.809 29.700 0.101 0.000 0.961 290 E HN 1.307 nan 8.360 nan 0.000 0.459 291 G N 3.963 112.812 108.800 0.082 0.000 2.175 291 G HA2 -0.304 3.671 3.960 0.025 0.000 0.244 291 G HA3 -0.304 3.671 3.960 0.025 0.000 0.244 291 G C 0.235 175.152 174.900 0.029 0.000 0.982 291 G CA 0.285 45.436 45.100 0.086 0.000 0.641 291 G HN 0.585 nan 8.290 nan 0.000 0.527 292 K N 1.196 121.462 120.400 -0.225 0.000 2.484 292 K HA 0.436 4.772 4.320 0.025 0.000 0.280 292 K C 0.564 177.036 176.600 -0.213 0.000 1.013 292 K CA 0.504 56.475 56.287 -0.527 0.000 1.029 292 K CB 0.733 32.610 32.500 -1.038 0.000 0.902 292 K HN 1.110 nan 8.250 nan 0.000 0.481 293 V N 1.649 121.492 119.914 -0.118 0.000 2.495 293 V HA 0.494 4.629 4.120 0.025 0.000 0.298 293 V C -0.594 175.460 176.094 -0.066 0.000 1.031 293 V CA -1.045 61.215 62.300 -0.066 0.000 0.871 293 V CB 1.810 33.623 31.823 -0.016 0.000 0.988 293 V HN 0.703 nan 8.190 nan 0.000 0.432 294 N N 5.244 123.905 118.700 -0.065 0.000 2.605 294 N HA 0.517 5.272 4.740 0.025 0.000 0.258 294 N C -0.803 174.684 175.510 -0.039 0.000 1.156 294 N CA 0.235 53.252 53.050 -0.055 0.000 1.008 294 N CB 0.462 38.917 38.487 -0.054 0.000 1.354 294 N HN 0.707 nan 8.380 nan 0.000 0.509 295 L N 1.082 122.282 121.223 -0.038 0.000 2.393 295 L HA 0.467 4.822 4.340 0.025 0.000 0.260 295 L C 1.509 178.321 176.870 -0.096 0.000 1.002 295 L CA -0.793 54.023 54.840 -0.041 0.000 0.818 295 L CB 2.186 44.236 42.059 -0.015 0.000 1.369 295 L HN 0.157 nan 8.230 nan 0.000 0.412 296 I N 1.080 121.562 120.570 -0.147 0.000 2.179 296 I HA -0.259 3.926 4.170 0.025 0.000 0.242 296 I C 2.504 178.351 176.117 -0.449 0.000 1.088 296 I CA 1.797 62.867 61.300 -0.383 0.000 1.357 296 I CB -0.161 37.618 38.000 -0.369 0.000 1.051 296 I HN 0.858 nan 8.210 nan 0.000 0.409 297 A N -0.202 122.534 122.820 -0.140 0.000 1.908 297 A HA -0.274 4.061 4.320 0.025 0.000 0.218 297 A C 2.497 180.123 177.584 0.070 0.000 1.181 297 A CA 2.387 54.452 52.037 0.048 0.000 0.627 297 A CB -0.926 18.130 19.000 0.094 0.000 0.818 297 A HN 0.412 nan 8.150 nan 0.000 0.445 298 S N -0.728 114.991 115.700 0.031 0.000 2.356 298 S HA -0.058 4.427 4.470 0.025 0.000 0.223 298 S C 2.077 176.733 174.600 0.093 0.000 1.032 298 S CA 1.840 60.085 58.200 0.075 0.000 1.005 298 S CB -0.768 62.468 63.200 0.059 0.000 0.867 298 S HN 0.727 nan 8.310 nan 0.000 0.449 299 G N 0.114 108.923 108.800 0.015 0.000 2.422 299 G HA2 -0.140 3.835 3.960 0.025 0.000 0.218 299 G HA3 -0.140 3.835 3.960 0.025 0.000 0.218 299 G C 1.120 176.135 174.900 0.192 0.000 1.146 299 G CA 0.729 45.856 45.100 0.046 0.000 0.769 299 G HN 0.533 nan 8.290 nan 0.000 0.547 300 F N 1.722 121.745 119.950 0.122 0.000 2.269 300 F HA 0.083 4.626 4.527 0.026 0.000 0.301 300 F C 2.704 178.637 175.800 0.222 0.000 1.082 300 F CA 0.314 58.400 58.000 0.143 0.000 1.360 300 F CB -0.775 38.170 39.000 -0.092 0.000 1.041 300 F HN 0.190 nan 8.300 nan 0.000 0.512 301 G N -0.695 108.299 108.800 0.323 0.000 2.426 301 G HA2 -0.129 3.846 3.960 0.025 0.000 0.214 301 G HA3 -0.129 3.846 3.960 0.025 0.000 0.214 301 G C 1.557 176.557 174.900 0.167 0.000 1.156 301 G CA 0.221 45.453 45.100 0.220 0.000 0.802 301 G HN 0.324 nan 8.290 nan 0.000 0.534 302 E N 0.669 120.976 120.200 0.178 0.000 2.150 302 E HA 0.040 4.405 4.350 0.025 0.000 0.193 302 E C 2.843 179.516 176.600 0.123 0.000 0.985 302 E CA 0.600 57.086 56.400 0.143 0.000 0.814 302 E CB -0.104 29.701 29.700 0.174 0.000 0.752 302 E HN 0.386 nan 8.360 nan 0.000 0.466 303 A N 2.314 125.248 122.820 0.190 0.000 1.851 303 A HA -0.150 4.185 4.320 0.025 0.000 0.216 303 A C -0.155 177.403 177.584 -0.044 0.000 1.195 303 A CA 1.597 53.723 52.037 0.150 0.000 0.622 303 A CB -1.622 17.587 19.000 0.349 0.000 0.831 303 A HN 0.191 nan 8.150 nan 0.000 0.444 304 P HA -0.091 nan 4.420 nan 0.000 0.221 304 P C 1.311 178.424 177.300 -0.311 0.000 1.150 304 P CA 1.713 64.480 63.100 -0.556 0.000 0.800 304 P CB -0.406 30.777 31.700 -0.862 0.000 0.787 305 T N 0.476 114.943 114.554 -0.146 0.000 2.674 305 T HA -0.118 4.247 4.350 0.025 0.000 0.265 305 T C 2.101 176.733 174.700 -0.113 0.000 1.039 305 T CA 1.919 63.965 62.100 -0.089 0.000 1.150 305 T CB -0.917 67.939 68.868 -0.021 0.000 0.864 305 T HN 0.085 nan 8.240 nan 0.000 0.427 306 A N 1.071 123.834 122.820 -0.096 0.000 1.865 306 A HA -0.087 4.248 4.320 0.025 0.000 0.217 306 A C 2.622 179.957 177.584 -0.416 0.000 1.191 306 A CA 1.690 53.609 52.037 -0.196 0.000 0.623 306 A CB -1.183 17.802 19.000 -0.025 0.000 0.826 306 A HN 0.340 nan 8.150 nan 0.000 0.444 307 V N 1.098 120.860 119.914 -0.253 0.000 2.287 307 V HA -0.292 3.844 4.120 0.025 0.000 0.248 307 V C 2.338 178.304 176.094 -0.214 0.000 1.053 307 V CA 2.212 64.383 62.300 -0.214 0.000 1.027 307 V CB -0.965 30.809 31.823 -0.081 0.000 0.646 307 V HN 0.574 nan 8.190 nan 0.000 0.447 308 N N 0.462 119.057 118.700 -0.176 0.000 2.188 308 N HA -0.123 4.632 4.740 0.025 0.000 0.184 308 N C 1.669 177.106 175.510 -0.123 0.000 1.018 308 N CA 1.255 54.239 53.050 -0.110 0.000 0.858 308 N CB -0.442 37.997 38.487 -0.080 0.000 0.989 308 N HN 0.538 nan 8.380 nan 0.000 0.426 309 N N 1.154 119.737 118.700 -0.194 0.000 2.270 309 N HA -0.022 4.733 4.740 0.025 0.000 0.181 309 N C 1.649 177.011 175.510 -0.248 0.000 1.016 309 N CA 0.614 53.578 53.050 -0.145 0.000 0.870 309 N CB -0.010 38.459 38.487 -0.031 0.000 0.979 309 N HN 0.198 nan 8.380 nan 0.000 0.431 310 A N 1.789 124.202 122.820 -0.679 0.000 1.930 310 A HA -0.100 4.235 4.320 0.025 0.000 0.217 310 A C 2.227 179.807 177.584 -0.006 0.000 1.175 310 A CA 1.103 52.870 52.037 -0.450 0.000 0.627 310 A CB -0.175 18.488 19.000 -0.562 0.000 0.815 310 A HN 0.010 nan 8.150 nan 0.000 0.443 311 K N -0.042 120.321 120.400 -0.062 0.000 2.057 311 K HA -0.074 4.262 4.320 0.025 0.000 0.207 311 K C 2.223 178.849 176.600 0.042 0.000 1.049 311 K CA 1.435 57.721 56.287 -0.003 0.000 0.931 311 K CB -0.712 31.766 32.500 -0.037 0.000 0.714 311 K HN 0.443 nan 8.250 nan 0.000 0.440 312 A N -0.001 122.850 122.820 0.051 0.000 1.969 312 A HA -0.184 4.151 4.320 0.025 0.000 0.218 312 A C 2.136 179.799 177.584 0.131 0.000 1.169 312 A CA 1.280 53.361 52.037 0.073 0.000 0.635 312 A CB -0.672 18.370 19.000 0.071 0.000 0.810 312 A HN 0.436 nan 8.150 nan 0.000 0.445 313 Y N 0.010 120.367 120.300 0.095 0.000 2.181 313 Y HA -0.171 4.395 4.550 0.027 0.000 0.288 313 Y C 2.214 178.176 175.900 0.104 0.000 1.146 313 Y CA 2.190 60.378 58.100 0.146 0.000 1.164 313 Y CB -0.270 38.360 38.460 0.284 0.000 0.982 313 Y HN 0.257 nan 8.280 nan 0.000 0.515 314 M N -0.633 119.021 119.600 0.089 0.000 2.254 314 M HA -0.076 4.419 4.480 0.025 0.000 0.265 314 M C -0.130 176.125 176.300 -0.075 0.000 1.066 314 M CA 1.632 56.917 55.300 -0.026 0.000 1.123 314 M CB 0.079 32.740 32.600 0.102 0.000 1.388 314 M HN 0.191 nan 8.290 nan 0.000 0.425 315 D N -0.745 119.633 120.400 -0.037 0.000 2.429 315 D HA 0.219 4.874 4.640 0.025 0.000 0.255 315 D C -2.259 174.026 176.300 -0.026 0.000 1.257 315 D CA -1.724 52.252 54.000 -0.040 0.000 0.890 315 D CB 0.982 41.764 40.800 -0.029 0.000 1.267 315 D HN -0.173 nan 8.370 nan 0.000 0.521 316 P HA -0.119 nan 4.420 nan 0.000 0.234 316 P C 0.978 178.271 177.300 -0.011 0.000 1.162 316 P CA 0.809 63.902 63.100 -0.013 0.000 0.759 316 P CB 0.270 31.957 31.700 -0.022 0.000 0.813 317 K N -0.230 120.160 120.400 -0.018 0.000 2.166 317 K HA 0.125 4.460 4.320 0.025 0.000 0.201 317 K C 0.843 177.433 176.600 -0.016 0.000 1.052 317 K CA 0.229 56.506 56.287 -0.017 0.000 0.969 317 K CB -0.191 32.296 32.500 -0.022 0.000 0.761 317 K HN -0.025 nan 8.250 nan 0.000 0.459 318 A N 1.958 124.767 122.820 -0.018 0.000 2.445 318 A HA 0.199 4.534 4.320 0.025 0.000 0.242 318 A C -0.481 177.096 177.584 -0.011 0.000 1.075 318 A CA -0.242 51.783 52.037 -0.020 0.000 0.777 318 A CB 0.227 19.213 19.000 -0.024 0.000 1.013 318 A HN 0.395 nan 8.150 nan 0.000 0.493 319 R N 1.044 121.535 120.500 -0.015 0.000 2.577 319 R HA 0.285 4.641 4.340 0.025 0.000 0.269 319 R C 1.099 177.396 176.300 -0.005 0.000 1.084 319 R CA -0.449 55.646 56.100 -0.008 0.000 1.163 319 R CB 0.813 31.105 30.300 -0.014 0.000 1.100 319 R HN 0.531 nan 8.270 nan 0.000 0.547 320 V N 0.644 120.560 119.914 0.002 0.000 2.407 320 V HA -0.127 4.008 4.120 0.025 0.000 0.245 320 V C 0.471 176.566 176.094 0.003 0.000 1.041 320 V CA 1.533 63.834 62.300 0.001 0.000 1.040 320 V CB -0.097 31.730 31.823 0.007 0.000 0.671 320 V HN 0.623 nan 8.190 nan 0.000 0.455 321 Q N 1.834 121.638 119.800 0.006 0.000 2.281 321 Q HA 0.257 4.613 4.340 0.025 0.000 0.267 321 Q C -2.408 173.600 176.000 0.014 0.000 1.053 321 Q CA -1.844 53.968 55.803 0.015 0.000 0.905 321 Q CB 0.905 29.649 28.738 0.010 0.000 1.195 321 Q HN 0.383 nan 8.270 nan 0.000 0.398 322 P HA 0.093 nan 4.420 nan 0.000 0.272 322 P C -0.621 176.674 177.300 -0.010 0.000 1.230 322 P CA -0.271 62.860 63.100 0.051 0.000 0.788 322 P CB 0.584 32.389 31.700 0.174 0.000 0.949 323 L N 1.717 122.903 121.223 -0.061 0.000 2.472 323 L HA 0.135 4.490 4.340 0.025 0.000 0.260 323 L C 1.062 177.909 176.870 -0.038 0.000 1.209 323 L CA -0.549 54.208 54.840 -0.139 0.000 0.817 323 L CB -0.144 41.839 42.059 -0.127 0.000 1.106 323 L HN 0.409 nan 8.230 nan 0.000 0.479 324 H N 0.329 119.418 119.070 0.031 0.000 2.886 324 H HA -0.004 4.567 4.556 0.025 0.000 0.329 324 H C 1.098 176.469 175.328 0.071 0.000 1.044 324 H CA 0.151 56.237 56.048 0.063 0.000 1.456 324 H CB 1.190 30.987 29.762 0.058 0.000 1.464 324 H HN 0.659 nan 8.280 nan 0.000 0.573 325 S N 1.630 117.494 115.700 0.273 0.000 2.383 325 S HA -0.190 4.295 4.470 0.025 0.000 0.227 325 S C 2.029 176.834 174.600 0.342 0.000 1.026 325 S CA 1.255 59.647 58.200 0.321 0.000 0.981 325 S CB -0.628 62.834 63.200 0.436 0.000 0.818 325 S HN 0.771 nan 8.310 nan 0.000 0.472 326 T N -0.957 113.743 114.554 0.243 0.000 2.802 326 T HA -0.114 4.251 4.350 0.025 0.000 0.269 326 T C 1.883 176.684 174.700 0.168 0.000 1.062 326 T CA 1.811 64.018 62.100 0.178 0.000 1.133 326 T CB -0.753 68.172 68.868 0.094 0.000 0.852 326 T HN 0.435 nan 8.240 nan 0.000 0.485 327 S N -0.097 115.701 115.700 0.163 0.000 2.506 327 S HA 0.332 4.818 4.470 0.025 0.000 0.230 327 S C 1.849 176.464 174.600 0.025 0.000 1.066 327 S CA -0.145 58.115 58.200 0.099 0.000 0.940 327 S CB -0.351 62.911 63.200 0.104 0.000 0.818 327 S HN 0.489 nan 8.310 nan 0.000 0.518 328 L N 0.709 121.896 121.223 -0.059 0.000 2.129 328 L HA -0.043 4.313 4.340 0.025 0.000 0.212 328 L C 0.375 177.013 176.870 -0.386 0.000 1.087 328 L CA 0.948 55.610 54.840 -0.296 0.000 0.757 328 L CB -0.324 41.414 42.059 -0.534 0.000 0.896 328 L HN 0.267 nan 8.230 nan 0.000 0.434 329 F N 0.000 119.984 119.950 0.057 0.000 2.286 329 F HA 0.000 4.542 4.527 0.025 0.000 0.279 329 F CA 0.000 58.026 58.000 0.044 0.000 1.383 329 F CB 0.000 39.027 39.000 0.045 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574