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 3kpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAHVVILGAG TGGMPAAYEM KEALGSGHEV TLISANDYFQ FVPSNPWVGV DATA SEQUENCE GWKERDDIAF PIRHYVERKG IHFIAQSAEQ IDAEAQNITL ADGNTVHYDY DATA SEQUENCE LMIATGPKLA FENVPGSDPH EGPVQSICTV DHAERAFAEY QALLREPGPI DATA SEQUENCE VIGAMAGASA FGPAYEYAMI VASDLKKRGM RDKIPSFTFI TSEPYIGHLG DATA SEQUENCE IQGVGDSKGI LTKGLKEEGI EAYTNCKVTK VEDNKMYVTQ VDEKGETIKE DATA SEQUENCE MVLPVKFGMM IPAFKGVPAV AGVEGLCNPG GFVLVDEHQR SKKYANIFAA DATA SEQUENCE GIAIAIPPVE TTPVPTGAPK TGYMIESMVS AAVHNIKADL EGRKGEQTMG DATA SEQUENCE TWNAVCFADM GDRGAAFIAL PQLKPRKVDV FAYGRWVHLA KVAFEKYFIR DATA SEQUENCE KMKMGVSEPF YEKVLFKM 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 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 1.458 124.515 122.820 0.394 0.000 2.520 2 A HA 0.266 4.588 4.320 0.003 0.000 0.245 2 A C -0.295 177.548 177.584 0.431 0.000 1.072 2 A CA 0.343 52.642 52.037 0.437 0.000 0.761 2 A CB -0.639 18.623 19.000 0.437 0.000 1.004 2 A HN 0.575 nan 8.150 nan 0.000 0.499 3 H N 2.738 121.953 119.070 0.241 0.000 2.640 3 H HA 0.461 5.018 4.556 0.003 0.000 0.297 3 H C -1.121 174.336 175.328 0.216 0.000 1.073 3 H CA -0.627 55.540 56.048 0.198 0.000 1.305 3 H CB 0.640 30.502 29.762 0.167 0.000 1.404 3 H HN 0.378 nan 8.280 nan 0.000 0.459 4 V N 6.835 126.812 119.914 0.105 0.000 2.370 4 V HA 0.141 4.263 4.120 0.003 0.000 0.279 4 V C 0.062 176.063 176.094 -0.156 0.000 1.029 4 V CA -0.709 61.585 62.300 -0.009 0.000 0.870 4 V CB 1.270 33.095 31.823 0.002 0.000 0.984 4 V HN 0.465 nan 8.190 nan 0.000 0.451 5 V N 6.523 126.307 119.914 -0.217 0.000 2.435 5 V HA 0.484 4.605 4.120 0.003 0.000 0.290 5 V C -0.191 175.829 176.094 -0.123 0.000 1.030 5 V CA -0.452 61.731 62.300 -0.195 0.000 0.881 5 V CB 1.725 33.396 31.823 -0.253 0.000 0.983 5 V HN 0.686 nan 8.190 nan 0.000 0.445 6 I N 5.332 125.866 120.570 -0.059 0.000 2.321 6 I HA 0.339 4.511 4.170 0.003 0.000 0.291 6 I C -0.175 175.924 176.117 -0.029 0.000 0.998 6 I CA 0.032 61.309 61.300 -0.038 0.000 1.227 6 I CB 1.337 39.330 38.000 -0.012 0.000 1.368 6 I HN 0.390 nan 8.210 nan 0.000 0.466 7 L N 7.141 128.336 121.223 -0.046 0.000 2.264 7 L HA 0.696 5.038 4.340 0.003 0.000 0.287 7 L C 0.105 176.964 176.870 -0.018 0.000 1.039 7 L CA -0.080 54.735 54.840 -0.042 0.000 0.829 7 L CB 0.424 42.438 42.059 -0.075 0.000 1.211 7 L HN 0.865 nan 8.230 nan 0.000 0.427 8 G N 3.454 112.256 108.800 0.004 0.000 3.367 8 G HA2 0.032 3.994 3.960 0.003 0.000 0.686 8 G HA3 0.032 3.994 3.960 0.003 0.000 0.686 8 G C -0.531 174.395 174.900 0.044 0.000 1.146 8 G CA -0.326 44.779 45.100 0.008 0.000 0.913 8 G HN 0.969 nan 8.290 nan 0.000 0.554 9 A N 1.782 124.640 122.820 0.064 0.000 3.158 9 A HA 0.848 5.170 4.320 0.003 0.000 0.319 9 A C 1.104 178.774 177.584 0.144 0.000 1.204 9 A CA 1.017 53.117 52.037 0.104 0.000 0.992 9 A CB -0.010 19.063 19.000 0.121 0.000 1.110 9 A HN 2.107 nan 8.150 nan 0.000 0.519 10 G N -0.613 108.267 108.800 0.133 0.000 3.135 10 G HA2 0.403 4.365 3.960 0.003 0.000 0.159 10 G HA3 0.403 4.365 3.960 0.003 0.000 0.159 10 G C 0.884 175.971 174.900 0.311 0.000 1.244 10 G CA 0.581 45.754 45.100 0.121 0.000 0.965 10 G HN 0.158 nan 8.290 nan 0.000 0.599 11 T N 0.296 114.956 114.554 0.177 0.000 2.720 11 T HA -0.073 4.279 4.350 0.003 0.000 0.268 11 T C 2.299 177.163 174.700 0.273 0.000 1.037 11 T CA 2.113 64.352 62.100 0.232 0.000 1.144 11 T CB -0.513 68.338 68.868 -0.030 0.000 0.864 11 T HN 0.537 nan 8.240 nan 0.000 0.444 12 G N 0.343 109.235 108.800 0.154 0.000 2.411 12 G HA2 0.152 4.114 3.960 0.003 0.000 0.213 12 G HA3 0.152 4.114 3.960 0.003 0.000 0.213 12 G C 1.719 176.700 174.900 0.135 0.000 1.166 12 G CA 0.714 45.895 45.100 0.136 0.000 0.802 12 G HN 0.543 nan 8.290 nan 0.000 0.533 13 G N 0.616 109.486 108.800 0.116 0.000 2.402 13 G HA2 -0.150 3.812 3.960 0.003 0.000 0.216 13 G HA3 -0.150 3.812 3.960 0.003 0.000 0.216 13 G C 1.834 176.780 174.900 0.076 0.000 1.162 13 G CA 0.839 45.988 45.100 0.082 0.000 0.777 13 G HN 0.244 nan 8.290 nan 0.000 0.539 14 M N 0.817 120.491 119.600 0.122 0.000 2.067 14 M HA -0.040 4.442 4.480 0.003 0.000 0.260 14 M C -0.073 176.259 176.300 0.053 0.000 1.069 14 M CA 1.577 56.900 55.300 0.039 0.000 1.117 14 M CB -1.495 31.138 32.600 0.055 0.000 1.334 14 M HN 0.078 nan 8.290 nan 0.000 0.407 15 P HA -0.066 nan 4.420 nan 0.000 0.218 15 P C 1.147 178.553 177.300 0.176 0.000 1.149 15 P CA 1.804 65.057 63.100 0.254 0.000 0.817 15 P CB -0.294 31.594 31.700 0.312 0.000 0.785 16 A N 0.208 123.096 122.820 0.113 0.000 1.908 16 A HA -0.148 4.174 4.320 0.003 0.000 0.218 16 A C 2.341 179.937 177.584 0.020 0.000 1.181 16 A CA 2.227 54.302 52.037 0.063 0.000 0.627 16 A CB -1.601 17.426 19.000 0.045 0.000 0.818 16 A HN 0.206 nan 8.150 nan 0.000 0.445 17 A N -1.152 121.647 122.820 -0.035 0.000 1.858 17 A HA -0.085 4.237 4.320 0.003 0.000 0.216 17 A C 2.093 179.628 177.584 -0.082 0.000 1.190 17 A CA 1.691 53.667 52.037 -0.102 0.000 0.617 17 A CB -0.905 17.968 19.000 -0.211 0.000 0.827 17 A HN 0.554 nan 8.150 nan 0.000 0.443 18 Y N 0.271 120.561 120.300 -0.015 0.000 2.128 18 Y HA -0.189 4.363 4.550 0.003 0.000 0.284 18 Y C 2.516 178.394 175.900 -0.037 0.000 1.154 18 Y CA 1.688 59.763 58.100 -0.041 0.000 1.149 18 Y CB -0.661 37.751 38.460 -0.079 0.000 0.976 18 Y HN 0.449 nan 8.280 nan 0.000 0.505 19 E N -0.933 119.356 120.200 0.147 0.000 2.110 19 E HA -0.251 4.101 4.350 0.003 0.000 0.193 19 E C 2.122 178.739 176.600 0.029 0.000 0.988 19 E CA 1.341 57.785 56.400 0.073 0.000 0.804 19 E CB -0.270 29.475 29.700 0.075 0.000 0.745 19 E HN 0.338 nan 8.360 nan 0.000 0.458 20 M N 1.332 120.939 119.600 0.012 0.000 2.067 20 M HA -0.193 4.288 4.480 0.003 0.000 0.260 20 M C 2.084 178.378 176.300 -0.009 0.000 1.069 20 M CA 1.695 56.978 55.300 -0.029 0.000 1.117 20 M CB -0.086 32.489 32.600 -0.042 0.000 1.334 20 M HN -0.210 nan 8.290 nan 0.000 0.407 21 K N 0.136 120.550 120.400 0.023 0.000 2.063 21 K HA -0.215 4.107 4.320 0.003 0.000 0.208 21 K C 1.913 178.534 176.600 0.036 0.000 1.048 21 K CA 2.134 58.446 56.287 0.042 0.000 0.928 21 K CB -0.559 31.974 32.500 0.055 0.000 0.713 21 K HN 0.473 nan 8.250 nan 0.000 0.442 22 E N -0.369 119.853 120.200 0.036 0.000 2.118 22 E HA -0.137 4.215 4.350 0.003 0.000 0.195 22 E C 1.564 178.166 176.600 0.004 0.000 0.992 22 E CA 1.629 58.040 56.400 0.018 0.000 0.804 22 E CB -0.340 29.367 29.700 0.011 0.000 0.741 22 E HN 0.367 nan 8.360 nan 0.000 0.458 23 A N -0.515 122.300 122.820 -0.009 0.000 1.975 23 A HA 0.037 4.359 4.320 0.003 0.000 0.215 23 A C 1.888 179.448 177.584 -0.039 0.000 1.170 23 A CA 0.762 52.779 52.037 -0.032 0.000 0.656 23 A CB -0.158 18.807 19.000 -0.058 0.000 0.821 23 A HN 0.296 nan 8.150 nan 0.000 0.449 24 L N -1.477 119.729 121.223 -0.029 0.000 2.202 24 L HA 0.309 4.651 4.340 0.003 0.000 0.205 24 L C 1.608 178.548 176.870 0.115 0.000 1.083 24 L CA 1.290 56.131 54.840 0.002 0.000 0.790 24 L CB -1.311 40.721 42.059 -0.046 0.000 0.942 24 L HN 0.648 nan 8.230 nan 0.000 0.452 25 G N -0.723 108.125 108.800 0.080 0.000 2.642 25 G HA2 -0.311 3.651 3.960 0.003 0.000 0.231 25 G HA3 -0.311 3.651 3.960 0.003 0.000 0.231 25 G C 0.806 175.758 174.900 0.087 0.000 1.338 25 G CA 0.370 45.514 45.100 0.072 0.000 0.883 25 G HN 0.368 nan 8.290 nan 0.000 0.570 26 S N -0.724 115.008 115.700 0.052 0.000 2.489 26 S HA 0.231 4.703 4.470 0.003 0.000 0.228 26 S C 2.256 176.864 174.600 0.013 0.000 0.995 26 S CA 1.531 59.752 58.200 0.035 0.000 0.934 26 S CB 0.102 63.311 63.200 0.014 0.000 0.771 26 S HN 2.058 nan 8.310 nan 0.000 0.522 27 G N 0.094 108.880 108.800 -0.023 0.000 2.920 27 G HA2 0.226 4.188 3.960 0.003 0.000 0.208 27 G HA3 0.226 4.188 3.960 0.003 0.000 0.208 27 G C -0.058 174.627 174.900 -0.358 0.000 1.159 27 G CA -0.172 44.824 45.100 -0.174 0.000 0.784 27 G HN 0.614 nan 8.290 nan 0.000 0.535 28 H N -1.276 117.826 119.070 0.053 0.000 2.717 28 H HA 0.429 4.986 4.556 0.002 0.000 0.366 28 H C -0.918 174.477 175.328 0.111 0.000 1.132 28 H CA -0.760 55.336 56.048 0.079 0.000 1.180 28 H CB 2.089 31.890 29.762 0.065 0.000 1.678 28 H HN 0.104 nan 8.280 nan 0.000 0.537 29 E N 2.527 122.890 120.200 0.271 0.000 2.229 29 E HA 0.346 4.698 4.350 0.003 0.000 0.283 29 E C -1.062 175.759 176.600 0.368 0.000 1.030 29 E CA -0.586 55.979 56.400 0.274 0.000 0.836 29 E CB 0.766 30.527 29.700 0.101 0.000 1.068 29 E HN 0.272 nan 8.360 nan 0.000 0.401 30 V N 4.481 124.585 119.914 0.317 0.000 2.384 30 V HA 0.312 4.434 4.120 0.003 0.000 0.287 30 V C -0.258 176.016 176.094 0.301 0.000 1.020 30 V CA -0.577 61.868 62.300 0.242 0.000 0.850 30 V CB 1.844 33.746 31.823 0.131 0.000 0.987 30 V HN 0.719 nan 8.190 nan 0.000 0.436 31 T N 6.156 120.857 114.554 0.245 0.000 2.812 31 T HA 0.559 4.911 4.350 0.003 0.000 0.282 31 T C -0.754 174.030 174.700 0.140 0.000 0.990 31 T CA -0.323 61.928 62.100 0.251 0.000 0.960 31 T CB 1.483 70.535 68.868 0.308 0.000 0.948 31 T HN 0.411 nan 8.240 nan 0.000 0.438 32 L N 5.194 126.524 121.223 0.179 0.000 2.272 32 L HA 0.663 5.005 4.340 0.003 0.000 0.289 32 L C -1.161 175.826 176.870 0.195 0.000 1.032 32 L CA -0.412 54.535 54.840 0.179 0.000 0.810 32 L CB 0.340 42.522 42.059 0.205 0.000 1.205 32 L HN 0.619 nan 8.230 nan 0.000 0.422 33 I N 4.264 124.884 120.570 0.083 0.000 2.406 33 I HA 0.534 4.706 4.170 0.003 0.000 0.290 33 I C -0.194 175.928 176.117 0.010 0.000 0.999 33 I CA -0.345 60.942 61.300 -0.021 0.000 1.124 33 I CB 1.803 39.777 38.000 -0.044 0.000 1.289 33 I HN 0.621 nan 8.210 nan 0.000 0.441 34 S N 2.921 118.601 115.700 -0.033 0.000 2.556 34 S HA 0.610 5.082 4.470 0.003 0.000 0.271 34 S C 0.559 175.130 174.600 -0.050 0.000 1.135 34 S CA -0.088 58.123 58.200 0.017 0.000 0.858 34 S CB 1.924 65.221 63.200 0.162 0.000 1.114 34 S HN 0.707 nan 8.310 nan 0.000 0.468 35 A N 2.929 125.716 122.820 -0.055 0.000 2.067 35 A HA 0.144 4.466 4.320 0.003 0.000 0.219 35 A C 0.563 178.109 177.584 -0.064 0.000 1.158 35 A CA 0.975 52.972 52.037 -0.065 0.000 0.661 35 A CB -0.626 18.334 19.000 -0.068 0.000 0.801 35 A HN 0.797 nan 8.150 nan 0.000 0.452 36 N N -0.836 117.811 118.700 -0.089 0.000 2.328 36 N HA 0.367 5.109 4.740 0.003 0.000 0.299 36 N C -0.738 174.792 175.510 0.032 0.000 1.179 36 N CA -0.121 52.851 53.050 -0.129 0.000 0.793 36 N CB 1.270 39.436 38.487 -0.535 0.000 1.366 36 N HN 0.207 nan 8.380 nan 0.000 0.493 37 D N -0.341 120.160 120.400 0.169 0.000 2.340 37 D HA -0.036 4.606 4.640 0.003 0.000 0.220 37 D C -0.476 176.024 176.300 0.333 0.000 1.039 37 D CA 0.361 54.596 54.000 0.391 0.000 0.866 37 D CB -0.237 40.773 40.800 0.350 0.000 0.913 37 D HN 0.563 nan 8.370 nan 0.000 0.523 38 Y N -2.127 118.240 120.300 0.112 0.000 2.545 38 Y HA 0.601 5.153 4.550 0.003 0.000 0.348 38 Y C -1.161 174.690 175.900 -0.082 0.000 1.002 38 Y CA -2.367 55.730 58.100 -0.007 0.000 1.039 38 Y CB 0.849 39.312 38.460 0.004 0.000 1.271 38 Y HN -0.182 nan 8.280 nan 0.000 0.467 39 F N 3.908 123.640 119.950 -0.364 0.000 2.379 39 F HA 0.507 5.036 4.527 0.004 0.000 0.332 39 F C -0.539 175.145 175.800 -0.194 0.000 1.096 39 F CA -0.350 57.398 58.000 -0.419 0.000 1.105 39 F CB 1.264 39.850 39.000 -0.689 0.000 1.189 39 F HN 0.747 nan 8.300 nan 0.000 0.515 40 Q N 5.173 124.382 119.800 -0.985 0.000 2.372 40 Q HA 0.352 4.694 4.340 0.003 0.000 0.273 40 Q C -1.917 173.548 176.000 -0.893 0.000 1.078 40 Q CA -0.919 54.544 55.803 -0.568 0.000 0.806 40 Q CB 2.203 30.834 28.738 -0.179 0.000 1.332 40 Q HN 0.722 nan 8.270 nan 0.000 0.435 41 F N 3.734 123.432 119.950 -0.421 0.000 2.377 41 F HA 0.228 4.757 4.527 0.003 0.000 0.360 41 F C 0.546 176.235 175.800 -0.185 0.000 1.147 41 F CA -0.449 57.411 58.000 -0.234 0.000 1.170 41 F CB 0.666 39.696 39.000 0.049 0.000 1.339 41 F HN 0.593 nan 8.300 nan 0.000 0.552 42 V N 7.103 126.660 119.914 -0.594 0.000 2.324 42 V HA -0.231 3.891 4.120 0.003 0.000 0.250 42 V C -0.648 175.228 176.094 -0.363 0.000 1.060 42 V CA 1.972 64.027 62.300 -0.409 0.000 1.042 42 V CB -1.411 30.196 31.823 -0.360 0.000 0.650 42 V HN 0.566 nan 8.190 nan 0.000 0.450 43 P HA -0.062 nan 4.420 nan 0.000 0.228 43 P C 1.533 178.783 177.300 -0.082 0.000 1.151 43 P CA 1.224 64.135 63.100 -0.315 0.000 0.770 43 P CB -0.061 31.404 31.700 -0.392 0.000 0.786 44 S N -1.312 114.394 115.700 0.011 0.000 2.593 44 S HA 0.039 4.511 4.470 0.003 0.000 0.217 44 S C 1.601 176.286 174.600 0.142 0.000 0.966 44 S CA 0.046 58.327 58.200 0.134 0.000 0.914 44 S CB -0.631 62.728 63.200 0.265 0.000 0.776 44 S HN 0.185 nan 8.310 nan 0.000 0.523 45 N N 2.406 121.148 118.700 0.069 0.000 2.120 45 N HA -0.033 4.709 4.740 0.003 0.000 0.188 45 N C -1.159 174.419 175.510 0.113 0.000 1.024 45 N CA 1.224 54.317 53.050 0.073 0.000 0.852 45 N CB -1.438 37.054 38.487 0.009 0.000 1.003 45 N HN 0.289 nan 8.380 nan 0.000 0.424 46 P HA -0.103 nan 4.420 nan 0.000 0.215 46 P C 1.084 178.593 177.300 0.348 0.000 1.153 46 P CA 1.074 64.303 63.100 0.216 0.000 0.853 46 P CB -0.164 31.726 31.700 0.316 0.000 0.788 47 W N -0.640 120.708 121.300 0.079 0.000 2.363 47 W HA -0.103 4.559 4.660 0.004 0.000 0.296 47 W C 2.279 178.808 176.519 0.018 0.000 1.212 47 W CA 0.739 58.120 57.345 0.061 0.000 1.260 47 W CB -1.648 27.930 29.460 0.198 0.000 1.131 47 W HN -0.250 nan 8.180 nan 0.000 0.530 48 V N 0.270 120.335 119.914 0.251 0.000 2.392 48 V HA -0.227 3.895 4.120 0.003 0.000 0.249 48 V C 2.396 178.510 176.094 0.033 0.000 1.059 48 V CA 2.066 64.430 62.300 0.107 0.000 1.051 48 V CB -1.619 30.272 31.823 0.114 0.000 0.658 48 V HN 0.313 nan 8.190 nan 0.000 0.455 49 G N -1.303 107.567 108.800 0.116 0.000 2.498 49 G HA2 -0.132 3.830 3.960 0.003 0.000 0.219 49 G HA3 -0.132 3.830 3.960 0.003 0.000 0.219 49 G C 1.382 176.462 174.900 0.299 0.000 1.119 49 G CA 1.096 46.325 45.100 0.215 0.000 0.766 49 G HN 0.443 nan 8.290 nan 0.000 0.552 50 V N -0.475 119.419 119.914 -0.032 0.000 3.477 50 V HA 0.490 4.612 4.120 0.003 0.000 0.297 50 V C 1.622 177.410 176.094 -0.511 0.000 1.433 50 V CA 1.059 63.148 62.300 -0.353 0.000 1.052 50 V CB -0.060 31.240 31.823 -0.871 0.000 0.895 50 V HN 0.792 nan 8.190 nan 0.000 0.438 51 G N -0.397 107.933 108.800 -0.784 0.000 2.143 51 G HA2 -0.280 3.682 3.960 0.003 0.000 0.248 51 G HA3 -0.280 3.682 3.960 0.003 0.000 0.248 51 G C 0.235 175.071 174.900 -0.105 0.000 0.991 51 G CA 0.458 44.964 45.100 -0.990 0.000 0.689 51 G HN 0.529 nan 8.290 nan 0.000 0.522 52 W N 0.225 121.376 121.300 -0.248 0.000 3.139 52 W HA 0.446 5.108 4.660 0.003 0.000 0.260 52 W C 1.135 177.725 176.519 0.117 0.000 1.312 52 W CA 0.012 57.282 57.345 -0.126 0.000 1.606 52 W CB 0.295 29.501 29.460 -0.424 0.000 1.118 52 W HN 0.075 nan 8.180 nan 0.000 0.675 53 K N 0.445 121.025 120.400 0.300 0.000 2.512 53 K HA 0.285 4.606 4.320 0.003 0.000 0.263 53 K C -0.248 176.424 176.600 0.119 0.000 0.966 53 K CA -0.575 55.865 56.287 0.256 0.000 0.851 53 K CB 2.779 35.479 32.500 0.334 0.000 1.395 53 K HN -0.195 nan 8.250 nan 0.000 0.440 54 E N 1.220 121.486 120.200 0.110 0.000 2.221 54 E HA 0.260 4.612 4.350 0.003 0.000 0.268 54 E C 0.738 177.389 176.600 0.086 0.000 0.933 54 E CA -0.549 55.897 56.400 0.077 0.000 0.809 54 E CB 2.445 32.186 29.700 0.069 0.000 1.190 54 E HN 0.530 nan 8.360 nan 0.000 0.406 55 R N 1.398 121.938 120.500 0.067 0.000 2.119 55 R HA -0.217 4.125 4.340 0.003 0.000 0.246 55 R C 0.732 177.072 176.300 0.066 0.000 1.146 55 R CA 2.109 58.241 56.100 0.054 0.000 0.962 55 R CB -0.002 30.304 30.300 0.010 0.000 0.863 55 R HN 0.414 nan 8.270 nan 0.000 0.442 56 D N 0.458 120.897 120.400 0.064 0.000 2.265 56 D HA -0.129 4.512 4.640 0.003 0.000 0.208 56 D C 1.065 177.425 176.300 0.101 0.000 0.977 56 D CA 1.075 55.121 54.000 0.077 0.000 0.871 56 D CB -0.221 40.617 40.800 0.063 0.000 0.925 56 D HN 0.354 nan 8.370 nan 0.000 0.485 57 D N -0.349 120.112 120.400 0.102 0.000 2.289 57 D HA 0.014 4.656 4.640 0.003 0.000 0.207 57 D C 1.906 178.285 176.300 0.131 0.000 0.966 57 D CA 0.378 54.440 54.000 0.103 0.000 0.868 57 D CB 0.393 41.256 40.800 0.105 0.000 0.943 57 D HN 0.452 nan 8.370 nan 0.000 0.514 58 I N -3.640 117.028 120.570 0.164 0.000 4.225 58 I HA 0.531 4.703 4.170 0.003 0.000 0.327 58 I C -0.008 176.264 176.117 0.259 0.000 1.422 58 I CA -0.451 60.978 61.300 0.216 0.000 1.150 58 I CB 0.882 39.006 38.000 0.206 0.000 1.192 58 I HN -0.224 nan 8.210 nan 0.000 0.440 59 A N 1.578 124.549 122.820 0.253 0.000 2.539 59 A HA 0.877 5.199 4.320 0.003 0.000 0.296 59 A C -1.164 176.625 177.584 0.342 0.000 1.073 59 A CA -0.490 51.689 52.037 0.236 0.000 0.700 59 A CB 1.435 20.505 19.000 0.117 0.000 1.296 59 A HN 0.508 nan 8.150 nan 0.000 0.405 60 F N -1.278 118.842 119.950 0.284 0.000 2.719 60 F HA 0.757 5.286 4.527 0.003 0.000 0.309 60 F C -3.354 172.639 175.800 0.322 0.000 1.138 60 F CA -2.447 55.699 58.000 0.243 0.000 0.943 60 F CB 0.972 40.077 39.000 0.175 0.000 1.304 60 F HN 0.298 nan 8.300 nan 0.000 0.445 61 P HA 0.309 nan 4.420 nan 0.000 0.268 61 P C 0.415 177.992 177.300 0.461 0.000 1.204 61 P CA 0.031 63.367 63.100 0.394 0.000 0.768 61 P CB 1.099 32.995 31.700 0.327 0.000 0.842 62 I N 1.963 122.629 120.570 0.159 0.000 2.400 62 I HA -0.093 4.079 4.170 0.003 0.000 0.248 62 I C 2.621 178.691 176.117 -0.079 0.000 1.109 62 I CA 0.654 61.924 61.300 -0.051 0.000 1.425 62 I CB -0.266 37.331 38.000 -0.672 0.000 1.094 62 I HN 0.364 nan 8.210 nan 0.000 0.425 63 R N 0.457 120.913 120.500 -0.074 0.000 2.143 63 R HA -0.316 4.025 4.340 0.003 0.000 0.239 63 R C 2.606 178.923 176.300 0.029 0.000 1.126 63 R CA 2.310 58.437 56.100 0.044 0.000 0.927 63 R CB -0.669 29.770 30.300 0.232 0.000 0.860 63 R HN 0.430 nan 8.270 nan 0.000 0.433 64 H N -0.928 118.074 119.070 -0.113 0.000 2.352 64 H HA -0.184 4.374 4.556 0.004 0.000 0.299 64 H C 1.739 176.919 175.328 -0.246 0.000 1.097 64 H CA 2.252 58.156 56.048 -0.241 0.000 1.311 64 H CB -0.047 29.468 29.762 -0.412 0.000 1.377 64 H HN 0.362 nan 8.280 nan 0.000 0.504 65 Y N 0.114 120.422 120.300 0.013 0.000 2.242 65 Y HA -0.155 4.396 4.550 0.003 0.000 0.291 65 Y C 2.975 178.891 175.900 0.026 0.000 1.137 65 Y CA 1.226 59.323 58.100 -0.005 0.000 1.181 65 Y CB -0.399 38.136 38.460 0.124 0.000 0.989 65 Y HN 0.158 nan 8.280 nan 0.000 0.527 66 V N -2.528 117.428 119.914 0.070 0.000 2.599 66 V HA -0.068 4.054 4.120 0.003 0.000 0.245 66 V C 1.700 177.761 176.094 -0.055 0.000 1.046 66 V CA 1.331 63.595 62.300 -0.060 0.000 1.065 66 V CB -0.500 31.174 31.823 -0.247 0.000 0.703 66 V HN 0.273 nan 8.190 nan 0.000 0.464 67 E N 1.615 121.772 120.200 -0.072 0.000 2.110 67 E HA -0.202 4.150 4.350 0.003 0.000 0.193 67 E C 2.357 178.884 176.600 -0.123 0.000 0.988 67 E CA 1.590 57.937 56.400 -0.088 0.000 0.804 67 E CB -0.246 29.424 29.700 -0.050 0.000 0.745 67 E HN 0.773 nan 8.360 nan 0.000 0.458 68 R N 0.762 121.152 120.500 -0.184 0.000 2.316 68 R HA -0.022 4.320 4.340 0.003 0.000 0.202 68 R C 1.323 177.567 176.300 -0.093 0.000 1.029 68 R CA 0.911 56.897 56.100 -0.190 0.000 1.018 68 R CB 0.045 30.137 30.300 -0.346 0.000 0.888 68 R HN -0.155 nan 8.270 nan 0.000 0.471 69 K N 0.074 120.451 120.400 -0.038 0.000 2.372 69 K HA 0.193 4.515 4.320 0.003 0.000 0.200 69 K C 0.520 177.114 176.600 -0.009 0.000 1.022 69 K CA 0.542 56.839 56.287 0.017 0.000 1.125 69 K CB 0.689 33.281 32.500 0.154 0.000 0.855 69 K HN 0.427 nan 8.250 nan 0.000 0.524 70 G N 0.865 109.630 108.800 -0.059 0.000 2.148 70 G HA2 -0.267 3.695 3.960 0.003 0.000 0.254 70 G HA3 -0.267 3.695 3.960 0.003 0.000 0.254 70 G C 0.011 174.841 174.900 -0.117 0.000 0.981 70 G CA 0.246 45.292 45.100 -0.090 0.000 0.670 70 G HN 0.264 nan 8.290 nan 0.000 0.528 71 I N 1.052 121.568 120.570 -0.090 0.000 2.365 71 I HA 0.389 4.561 4.170 0.003 0.000 0.291 71 I C 0.662 176.742 176.117 -0.061 0.000 1.004 71 I CA -1.072 60.205 61.300 -0.039 0.000 1.311 71 I CB 0.787 38.758 38.000 -0.048 0.000 1.401 71 I HN 0.089 nan 8.210 nan 0.000 0.491 72 H N 5.360 124.489 119.070 0.098 0.000 2.610 72 H HA 0.322 4.880 4.556 0.003 0.000 0.336 72 H C -0.947 174.502 175.328 0.201 0.000 1.087 72 H CA -0.032 56.092 56.048 0.126 0.000 1.405 72 H CB 0.745 30.571 29.762 0.107 0.000 1.460 72 H HN 0.374 nan 8.280 nan 0.000 0.538 73 F N 3.625 123.649 119.950 0.124 0.000 2.477 73 F HA 0.453 4.981 4.527 0.003 0.000 0.335 73 F C -1.273 174.573 175.800 0.076 0.000 1.130 73 F CA -1.227 56.819 58.000 0.076 0.000 0.948 73 F CB 0.643 39.671 39.000 0.047 0.000 1.154 73 F HN 0.432 nan 8.300 nan 0.000 0.439 74 I N 6.449 126.706 120.570 -0.522 0.000 2.359 74 I HA 0.369 4.541 4.170 0.003 0.000 0.284 74 I C 0.028 175.639 176.117 -0.844 0.000 1.018 74 I CA -0.830 60.163 61.300 -0.511 0.000 1.173 74 I CB 1.640 39.515 38.000 -0.208 0.000 1.326 74 I HN 0.785 nan 8.210 nan 0.000 0.462 75 A N 6.086 128.404 122.820 -0.837 0.000 3.037 75 A HA 0.414 4.736 4.320 0.003 0.000 0.272 75 A C -0.053 177.384 177.584 -0.246 0.000 1.723 75 A CA 0.022 51.715 52.037 -0.574 0.000 1.413 75 A CB -0.257 18.588 19.000 -0.258 0.000 1.112 75 A HN 0.704 nan 8.150 nan 0.000 0.606 76 Q N 0.454 120.124 119.800 -0.218 0.000 2.309 76 Q HA 0.466 4.808 4.340 0.003 0.000 0.273 76 Q C -0.519 175.425 176.000 -0.093 0.000 1.040 76 Q CA -0.207 55.523 55.803 -0.121 0.000 0.834 76 Q CB 1.931 30.603 28.738 -0.110 0.000 1.345 76 Q HN 0.444 nan 8.270 nan 0.000 0.414 77 S N 1.929 117.591 115.700 -0.063 0.000 2.528 77 S HA 0.673 5.145 4.470 0.003 0.000 0.277 77 S C -0.482 174.090 174.600 -0.046 0.000 1.297 77 S CA 0.085 58.253 58.200 -0.053 0.000 1.052 77 S CB 0.211 63.386 63.200 -0.042 0.000 0.917 77 S HN 0.687 nan 8.310 nan 0.000 0.492 78 A N 4.262 127.054 122.820 -0.046 0.000 2.409 78 A HA 0.412 4.734 4.320 0.003 0.000 0.262 78 A C 0.865 178.429 177.584 -0.034 0.000 1.113 78 A CA -0.346 51.668 52.037 -0.038 0.000 0.790 78 A CB 0.200 19.175 19.000 -0.042 0.000 1.046 78 A HN 0.937 nan 8.150 nan 0.000 0.496 79 E N 0.328 120.513 120.200 -0.026 0.000 2.330 79 E HA 0.063 4.415 4.350 0.003 0.000 0.200 79 E C 0.340 176.928 176.600 -0.020 0.000 0.922 79 E CA 0.549 56.936 56.400 -0.023 0.000 0.935 79 E CB 0.502 30.191 29.700 -0.018 0.000 0.917 79 E HN 0.795 nan 8.360 nan 0.000 0.491 80 Q N 0.491 120.282 119.800 -0.016 0.000 2.315 80 Q HA 0.460 4.802 4.340 0.003 0.000 0.273 80 Q C -1.526 174.468 176.000 -0.009 0.000 1.053 80 Q CA -0.372 55.423 55.803 -0.013 0.000 0.817 80 Q CB 1.807 30.540 28.738 -0.009 0.000 1.326 80 Q HN -0.002 nan 8.270 nan 0.000 0.423 81 I N 2.898 123.461 120.570 -0.012 0.000 2.410 81 I HA 0.237 4.409 4.170 0.003 0.000 0.286 81 I C -0.799 175.310 176.117 -0.015 0.000 1.009 81 I CA -0.706 60.592 61.300 -0.004 0.000 1.111 81 I CB 1.749 39.735 38.000 -0.023 0.000 1.262 81 I HN 0.505 nan 8.210 nan 0.000 0.443 82 D N 5.736 126.129 120.400 -0.012 0.000 2.428 82 D HA 0.348 4.990 4.640 0.003 0.000 0.221 82 D C 0.755 176.992 176.300 -0.106 0.000 1.123 82 D CA -0.234 53.737 54.000 -0.048 0.000 0.869 82 D CB 1.876 42.654 40.800 -0.037 0.000 1.032 82 D HN 0.655 nan 8.370 nan 0.000 0.506 83 A N 4.420 127.116 122.820 -0.207 0.000 2.066 83 A HA -0.082 4.240 4.320 0.003 0.000 0.218 83 A C 1.821 179.138 177.584 -0.444 0.000 1.157 83 A CA 0.770 52.526 52.037 -0.467 0.000 0.670 83 A CB -0.020 18.324 19.000 -1.094 0.000 0.804 83 A HN 0.547 nan 8.150 nan 0.000 0.453 84 E N 0.051 120.121 120.200 -0.217 0.000 2.021 84 E HA -0.050 4.302 4.350 0.003 0.000 0.189 84 E C 2.282 178.822 176.600 -0.100 0.000 0.980 84 E CA 1.224 57.573 56.400 -0.085 0.000 0.803 84 E CB -0.544 29.152 29.700 -0.005 0.000 0.766 84 E HN 0.520 nan 8.360 nan 0.000 0.449 85 A N 0.481 123.243 122.820 -0.096 0.000 2.119 85 A HA -0.123 4.199 4.320 0.003 0.000 0.217 85 A C 0.721 178.203 177.584 -0.170 0.000 1.153 85 A CA 0.739 52.729 52.037 -0.080 0.000 0.692 85 A CB -0.266 18.710 19.000 -0.040 0.000 0.799 85 A HN 0.323 nan 8.150 nan 0.000 0.458 86 Q N -0.975 118.626 119.800 -0.332 0.000 2.481 86 Q HA -0.145 4.196 4.340 0.003 0.000 0.283 86 Q C -1.130 174.442 176.000 -0.714 0.000 1.292 86 Q CA 0.523 55.820 55.803 -0.843 0.000 0.819 86 Q CB -1.782 26.237 28.738 -1.199 0.000 1.202 86 Q HN 0.671 nan 8.270 nan 0.000 0.446 87 N N 0.511 119.089 118.700 -0.203 0.000 2.321 87 N HA 0.581 5.323 4.740 0.003 0.000 0.299 87 N C -0.600 174.946 175.510 0.060 0.000 1.048 87 N CA -0.451 52.580 53.050 -0.031 0.000 0.836 87 N CB 1.223 39.715 38.487 0.008 0.000 1.269 87 N HN 0.149 nan 8.380 nan 0.000 0.486 88 I N 1.122 121.748 120.570 0.094 0.000 2.354 88 I HA 0.229 4.401 4.170 0.003 0.000 0.292 88 I C 0.142 176.279 176.117 0.033 0.000 0.989 88 I CA -0.424 60.915 61.300 0.064 0.000 1.188 88 I CB 1.474 39.510 38.000 0.060 0.000 1.342 88 I HN 0.195 nan 8.210 nan 0.000 0.457 89 T N 7.193 121.756 114.554 0.014 0.000 2.744 89 T HA 0.500 4.852 4.350 0.003 0.000 0.291 89 T C 0.161 174.858 174.700 -0.005 0.000 0.957 89 T CA -0.428 61.675 62.100 0.005 0.000 1.002 89 T CB 0.577 69.445 68.868 0.000 0.000 0.919 89 T HN 0.265 nan 8.240 nan 0.000 0.468 90 L N 1.885 123.104 121.223 -0.008 0.000 2.454 90 L HA 0.456 4.798 4.340 0.003 0.000 0.256 90 L C 2.014 178.872 176.870 -0.019 0.000 1.136 90 L CA -0.912 53.916 54.840 -0.019 0.000 0.804 90 L CB 0.245 42.289 42.059 -0.024 0.000 1.181 90 L HN 0.728 nan 8.230 nan 0.000 0.469 91 A N 0.916 123.721 122.820 -0.025 0.000 1.917 91 A HA -0.232 4.090 4.320 0.003 0.000 0.219 91 A C 1.523 179.097 177.584 -0.016 0.000 1.182 91 A CA 2.079 54.104 52.037 -0.020 0.000 0.633 91 A CB -0.723 18.263 19.000 -0.023 0.000 0.819 91 A HN 0.942 nan 8.150 nan 0.000 0.448 92 D N -2.370 118.020 120.400 -0.017 0.000 2.336 92 D HA 0.300 4.942 4.640 0.003 0.000 0.229 92 D C 1.155 177.449 176.300 -0.010 0.000 1.061 92 D CA 1.008 55.000 54.000 -0.013 0.000 0.875 92 D CB -0.534 40.258 40.800 -0.014 0.000 0.904 92 D HN 0.820 nan 8.370 nan 0.000 0.525 93 G N -0.248 108.546 108.800 -0.009 0.000 2.253 93 G HA2 -0.322 3.640 3.960 0.003 0.000 0.251 93 G HA3 -0.322 3.640 3.960 0.003 0.000 0.251 93 G C 0.348 175.245 174.900 -0.004 0.000 0.998 93 G CA -0.014 45.082 45.100 -0.006 0.000 0.621 93 G HN 0.466 nan 8.290 nan 0.000 0.524 94 N N 0.939 119.637 118.700 -0.005 0.000 2.381 94 N HA 0.496 5.238 4.740 0.003 0.000 0.241 94 N C 0.448 175.962 175.510 0.005 0.000 1.279 94 N CA 1.178 54.228 53.050 -0.001 0.000 0.896 94 N CB 1.066 39.550 38.487 -0.004 0.000 1.118 94 N HN 0.560 nan 8.380 nan 0.000 0.438 95 T N -1.229 113.334 114.554 0.014 0.000 2.887 95 T HA 0.633 4.985 4.350 0.003 0.000 0.288 95 T C -1.118 173.612 174.700 0.051 0.000 1.021 95 T CA -0.703 61.414 62.100 0.028 0.000 1.000 95 T CB 0.711 69.595 68.868 0.026 0.000 1.034 95 T HN 0.029 nan 8.240 nan 0.000 0.467 96 V N 4.560 124.519 119.914 0.075 0.000 2.407 96 V HA 0.396 4.518 4.120 0.003 0.000 0.291 96 V C -0.247 175.949 176.094 0.169 0.000 1.018 96 V CA -0.937 61.438 62.300 0.124 0.000 0.842 96 V CB 0.884 32.776 31.823 0.115 0.000 0.996 96 V HN 1.099 nan 8.190 nan 0.000 0.426 97 H N 4.870 124.000 119.070 0.099 0.000 2.511 97 H HA 0.629 5.187 4.556 0.003 0.000 0.346 97 H C -0.861 174.565 175.328 0.164 0.000 1.128 97 H CA -0.217 55.856 56.048 0.042 0.000 1.342 97 H CB 1.055 30.812 29.762 -0.010 0.000 1.470 97 H HN 0.683 nan 8.280 nan 0.000 0.546 98 Y N 1.104 121.044 120.300 -0.600 0.000 2.581 98 Y HA 0.356 4.907 4.550 0.003 0.000 0.345 98 Y C -0.378 175.271 175.900 -0.419 0.000 1.036 98 Y CA -1.128 56.744 58.100 -0.381 0.000 1.042 98 Y CB 1.185 39.445 38.460 -0.333 0.000 1.289 98 Y HN 0.538 nan 8.280 nan 0.000 0.471 99 D N 0.358 120.797 120.400 0.065 0.000 2.323 99 D HA 0.052 4.694 4.640 0.003 0.000 0.218 99 D C -0.715 175.586 176.300 0.001 0.000 0.973 99 D CA 1.296 55.311 54.000 0.024 0.000 0.890 99 D CB 0.406 41.307 40.800 0.169 0.000 1.011 99 D HN 0.492 nan 8.370 nan 0.000 0.499 100 Y N 0.034 120.475 120.300 0.235 0.000 2.462 100 Y HA 0.426 4.978 4.550 0.004 0.000 0.346 100 Y C -0.657 175.214 175.900 -0.049 0.000 0.976 100 Y CA -1.174 57.026 58.100 0.166 0.000 1.044 100 Y CB 2.245 40.743 38.460 0.063 0.000 1.230 100 Y HN -0.245 nan 8.280 nan 0.000 0.455 101 L N 4.898 126.070 121.223 -0.085 0.000 2.349 101 L HA 0.604 4.946 4.340 0.003 0.000 0.278 101 L C -1.254 175.567 176.870 -0.083 0.000 0.996 101 L CA -0.848 53.748 54.840 -0.408 0.000 0.825 101 L CB 1.480 42.908 42.059 -1.053 0.000 1.243 101 L HN 0.762 nan 8.230 nan 0.000 0.412 102 M N 6.371 125.934 119.600 -0.062 0.000 2.066 102 M HA 0.486 4.968 4.480 0.003 0.000 0.340 102 M C -1.241 175.052 176.300 -0.011 0.000 1.053 102 M CA -0.433 54.883 55.300 0.026 0.000 0.983 102 M CB 0.667 33.277 32.600 0.017 0.000 1.520 102 M HN 0.614 nan 8.290 nan 0.000 0.428 103 I N 4.879 125.456 120.570 0.011 0.000 2.379 103 I HA 0.247 4.419 4.170 0.003 0.000 0.290 103 I C 0.415 176.544 176.117 0.020 0.000 1.063 103 I CA -0.093 61.203 61.300 -0.007 0.000 1.351 103 I CB 1.137 39.133 38.000 -0.007 0.000 1.410 103 I HN 0.827 nan 8.210 nan 0.000 0.505 104 A N 3.918 126.742 122.820 0.006 0.000 3.129 104 A HA 0.256 4.578 4.320 0.003 0.000 0.282 104 A C 0.932 178.512 177.584 -0.006 0.000 0.948 104 A CA -0.388 51.658 52.037 0.016 0.000 1.027 104 A CB -0.384 18.634 19.000 0.030 0.000 1.123 104 A HN 0.744 nan 8.150 nan 0.000 0.485 105 T N -2.948 111.593 114.554 -0.022 0.000 3.129 105 T HA 0.430 4.782 4.350 0.003 0.000 0.251 105 T C 1.336 175.989 174.700 -0.078 0.000 1.117 105 T CA 0.852 62.922 62.100 -0.051 0.000 1.034 105 T CB -0.265 68.566 68.868 -0.061 0.000 0.968 105 T HN 1.932 nan 8.240 nan 0.000 0.526 106 G N 2.650 111.413 108.800 -0.063 0.000 2.601 106 G HA2 -0.162 3.800 3.960 0.003 0.000 0.261 106 G HA3 -0.162 3.800 3.960 0.003 0.000 0.261 106 G C -2.781 172.030 174.900 -0.149 0.000 1.289 106 G CA -0.330 44.703 45.100 -0.111 0.000 0.920 106 G HN 0.579 nan 8.290 nan 0.000 0.571 107 P HA 0.370 nan 4.420 nan 0.000 0.296 107 P C -0.939 176.196 177.300 -0.276 0.000 1.301 107 P CA -0.616 62.273 63.100 -0.351 0.000 0.862 107 P CB 1.735 32.829 31.700 -1.010 0.000 1.046 108 K N 3.875 124.163 120.400 -0.186 0.000 2.339 108 K HA 0.221 4.543 4.320 0.003 0.000 0.286 108 K C -0.236 176.300 176.600 -0.107 0.000 1.050 108 K CA -0.472 55.734 56.287 -0.136 0.000 0.956 108 K CB 0.074 32.503 32.500 -0.118 0.000 0.990 108 K HN 0.507 nan 8.250 nan 0.000 0.475 109 L N 4.177 125.314 121.223 -0.143 0.000 2.342 109 L HA 0.162 4.504 4.340 0.003 0.000 0.285 109 L C 0.576 177.187 176.870 -0.432 0.000 1.095 109 L CA -0.449 54.218 54.840 -0.288 0.000 0.843 109 L CB 0.896 42.718 42.059 -0.395 0.000 1.201 109 L HN 0.674 nan 8.230 nan 0.000 0.445 110 A N 3.633 126.269 122.820 -0.305 0.000 3.118 110 A HA 0.278 4.600 4.320 0.003 0.000 0.256 110 A C 0.842 178.325 177.584 -0.168 0.000 1.667 110 A CA -0.388 51.547 52.037 -0.171 0.000 1.338 110 A CB -0.697 18.267 19.000 -0.061 0.000 1.127 110 A HN 0.685 nan 8.150 nan 0.000 0.634 111 F N 0.990 120.971 119.950 0.051 0.000 2.333 111 F HA -0.163 4.366 4.527 0.003 0.000 0.300 111 F C 2.570 178.379 175.800 0.016 0.000 1.083 111 F CA 1.436 59.453 58.000 0.028 0.000 1.395 111 F CB -0.022 38.996 39.000 0.029 0.000 1.056 111 F HN 0.671 nan 8.300 nan 0.000 0.529 112 E N 0.413 120.712 120.200 0.165 0.000 2.265 112 E HA -0.223 4.129 4.350 0.003 0.000 0.196 112 E C 1.236 177.872 176.600 0.061 0.000 0.996 112 E CA 1.207 57.666 56.400 0.099 0.000 0.832 112 E CB -0.738 29.003 29.700 0.068 0.000 0.756 112 E HN 0.332 nan 8.360 nan 0.000 0.491 113 N N 0.755 119.482 118.700 0.046 0.000 2.223 113 N HA -0.057 4.685 4.740 0.003 0.000 0.185 113 N C 0.138 175.666 175.510 0.030 0.000 1.016 113 N CA 0.954 54.019 53.050 0.026 0.000 0.863 113 N CB 0.156 38.648 38.487 0.009 0.000 0.983 113 N HN 0.052 nan 8.380 nan 0.000 0.429 114 V N 2.445 122.390 119.914 0.052 0.000 2.305 114 V HA 0.288 4.410 4.120 0.003 0.000 0.275 114 V C -2.374 173.750 176.094 0.050 0.000 1.020 114 V CA -1.921 60.406 62.300 0.045 0.000 0.811 114 V CB 1.538 33.391 31.823 0.050 0.000 1.031 114 V HN -0.101 nan 8.190 nan 0.000 0.439 115 P HA 0.156 nan 4.420 nan 0.000 0.264 115 P C 1.147 178.454 177.300 0.012 0.000 1.183 115 P CA 1.564 64.674 63.100 0.016 0.000 0.763 115 P CB 0.596 32.291 31.700 -0.008 0.000 0.807 116 G N 2.424 111.230 108.800 0.009 0.000 2.179 116 G HA2 -0.311 3.651 3.960 0.003 0.000 0.260 116 G HA3 -0.311 3.651 3.960 0.003 0.000 0.260 116 G C 1.126 176.016 174.900 -0.016 0.000 0.977 116 G CA 0.568 45.666 45.100 -0.004 0.000 0.641 116 G HN 0.639 nan 8.290 nan 0.000 0.533 117 S N -0.253 115.452 115.700 0.008 0.000 2.528 117 S HA 0.173 4.645 4.470 0.003 0.000 0.219 117 S C 0.722 175.244 174.600 -0.130 0.000 0.985 117 S CA 0.860 59.062 58.200 0.003 0.000 0.914 117 S CB 0.193 63.456 63.200 0.106 0.000 0.776 117 S HN 0.571 nan 8.310 nan 0.000 0.526 118 D N 2.877 123.166 120.400 -0.185 0.000 2.488 118 D HA 0.077 4.719 4.640 0.003 0.000 0.238 118 D C -1.680 174.286 176.300 -0.556 0.000 1.138 118 D CA -1.270 52.400 54.000 -0.550 0.000 0.873 118 D CB 1.297 41.954 40.800 -0.238 0.000 1.183 118 D HN 0.046 nan 8.370 nan 0.000 0.458 119 P HA -0.132 nan 4.420 nan 0.000 0.219 119 P C 0.780 177.764 177.300 -0.526 0.000 1.146 119 P CA 1.150 63.841 63.100 -0.682 0.000 0.808 119 P CB 0.103 31.221 31.700 -0.970 0.000 0.779 120 H N -0.949 117.949 119.070 -0.287 0.000 2.548 120 H HA 0.058 4.616 4.556 0.003 0.000 0.265 120 H C 1.390 176.650 175.328 -0.114 0.000 0.969 120 H CA 0.928 56.882 56.048 -0.157 0.000 1.155 120 H CB 0.134 29.828 29.762 -0.114 0.000 1.394 120 H HN 0.452 nan 8.280 nan 0.000 0.570 121 E N -0.109 120.060 120.200 -0.053 0.000 2.526 121 E HA 0.315 4.667 4.350 0.003 0.000 0.208 121 E C 0.746 177.317 176.600 -0.047 0.000 0.997 121 E CA -0.109 56.271 56.400 -0.033 0.000 0.961 121 E CB 1.174 30.859 29.700 -0.026 0.000 1.030 121 E HN 0.191 nan 8.360 nan 0.000 0.483 122 G N 1.412 110.165 108.800 -0.078 0.000 2.561 122 G HA2 0.286 4.248 3.960 0.003 0.000 0.310 122 G HA3 0.286 4.248 3.960 0.003 0.000 0.310 122 G C -2.581 172.271 174.900 -0.080 0.000 1.292 122 G CA -0.764 44.299 45.100 -0.063 0.000 0.811 122 G HN -0.144 nan 8.290 nan 0.000 0.482 123 P HA 0.164 nan 4.420 nan 0.000 0.240 123 P C 0.503 177.737 177.300 -0.110 0.000 1.190 123 P CA 0.170 63.236 63.100 -0.057 0.000 0.781 123 P CB 0.303 31.983 31.700 -0.033 0.000 0.931 124 V N 2.485 122.322 119.914 -0.128 0.000 2.397 124 V HA 0.054 4.176 4.120 0.003 0.000 0.262 124 V C 0.824 176.796 176.094 -0.204 0.000 1.047 124 V CA 0.116 62.319 62.300 -0.161 0.000 1.003 124 V CB -0.221 31.537 31.823 -0.109 0.000 1.037 124 V HN 0.080 nan 8.190 nan 0.000 0.480 125 Q N 2.398 122.061 119.800 -0.228 0.000 2.173 125 Q HA 0.617 4.959 4.340 0.003 0.000 0.186 125 Q C 0.200 176.097 176.000 -0.171 0.000 1.018 125 Q CA -0.242 55.428 55.803 -0.222 0.000 1.064 125 Q CB 1.555 30.213 28.738 -0.133 0.000 1.130 125 Q HN 0.746 nan 8.270 nan 0.000 0.553 126 S N -0.508 115.108 115.700 -0.141 0.000 2.546 126 S HA 0.522 4.994 4.470 0.003 0.000 0.274 126 S C -0.626 173.973 174.600 -0.003 0.000 1.121 126 S CA -0.667 57.532 58.200 -0.001 0.000 0.887 126 S CB 0.589 63.912 63.200 0.205 0.000 1.094 126 S HN 0.463 nan 8.310 nan 0.000 0.474 127 I N 1.030 121.573 120.570 -0.046 0.000 3.833 127 I HA 0.455 4.627 4.170 0.003 0.000 0.328 127 I C 0.878 177.001 176.117 0.010 0.000 1.554 127 I CA -0.296 60.954 61.300 -0.083 0.000 1.116 127 I CB -0.440 37.350 38.000 -0.351 0.000 1.182 127 I HN 0.502 nan 8.210 nan 0.000 0.459 128 C N 0.519 119.876 119.300 0.094 0.000 2.464 128 C HA 0.180 4.642 4.460 0.003 0.000 0.278 128 C C 1.536 176.510 174.990 -0.026 0.000 1.375 128 C CA 1.111 60.165 59.018 0.059 0.000 1.761 128 C CB -0.996 26.817 27.740 0.122 0.000 1.944 128 C HN 0.728 nan 8.230 nan 0.000 0.509 129 T N -3.404 111.132 114.554 -0.030 0.000 2.924 129 T HA 0.443 4.795 4.350 0.003 0.000 0.291 129 T C 0.657 175.355 174.700 -0.004 0.000 1.045 129 T CA -0.359 61.685 62.100 -0.095 0.000 1.015 129 T CB 1.632 70.348 68.868 -0.253 0.000 1.103 129 T HN -0.140 nan 8.240 nan 0.000 0.496 130 V N 0.982 120.907 119.914 0.018 0.000 2.407 130 V HA -0.124 3.998 4.120 0.003 0.000 0.248 130 V C 2.027 178.178 176.094 0.096 0.000 1.055 130 V CA 2.328 64.669 62.300 0.068 0.000 1.049 130 V CB -0.900 30.973 31.823 0.084 0.000 0.662 130 V HN 0.967 nan 8.190 nan 0.000 0.455 131 D N -0.664 119.795 120.400 0.098 0.000 2.106 131 D HA -0.211 4.431 4.640 0.003 0.000 0.191 131 D C 1.997 178.431 176.300 0.223 0.000 0.997 131 D CA 2.239 56.325 54.000 0.143 0.000 0.834 131 D CB -0.446 40.435 40.800 0.136 0.000 0.956 131 D HN 0.702 nan 8.370 nan 0.000 0.448 132 H N -0.304 118.808 119.070 0.069 0.000 2.389 132 H HA 0.022 4.580 4.556 0.003 0.000 0.299 132 H C 1.997 177.344 175.328 0.032 0.000 1.081 132 H CA 0.722 56.789 56.048 0.031 0.000 1.345 132 H CB 0.191 29.977 29.762 0.040 0.000 1.393 132 H HN 0.105 nan 8.280 nan 0.000 0.520 133 A N 1.224 124.146 122.820 0.170 0.000 1.933 133 A HA -0.181 4.141 4.320 0.003 0.000 0.218 133 A C 2.105 179.793 177.584 0.174 0.000 1.175 133 A CA 1.468 53.577 52.037 0.119 0.000 0.628 133 A CB -0.254 18.797 19.000 0.085 0.000 0.814 133 A HN 0.440 nan 8.150 nan 0.000 0.444 134 E N -0.787 119.515 120.200 0.170 0.000 2.051 134 E HA -0.199 4.152 4.350 0.003 0.000 0.192 134 E C 2.327 179.053 176.600 0.211 0.000 0.991 134 E CA 1.068 57.589 56.400 0.200 0.000 0.799 134 E CB -0.169 29.625 29.700 0.156 0.000 0.748 134 E HN 0.566 nan 8.360 nan 0.000 0.449 135 R N 0.494 121.085 120.500 0.152 0.000 2.091 135 R HA -0.176 4.166 4.340 0.003 0.000 0.238 135 R C 2.270 178.648 176.300 0.131 0.000 1.136 135 R CA 1.335 57.491 56.100 0.093 0.000 0.959 135 R CB -0.202 30.091 30.300 -0.012 0.000 0.856 135 R HN 0.136 nan 8.270 nan 0.000 0.437 136 A N 0.454 123.380 122.820 0.175 0.000 1.877 136 A HA -0.215 4.107 4.320 0.003 0.000 0.216 136 A C 1.970 179.804 177.584 0.417 0.000 1.186 136 A CA 1.393 53.612 52.037 0.305 0.000 0.620 136 A CB -0.837 18.306 19.000 0.238 0.000 0.822 136 A HN 0.494 nan 8.150 nan 0.000 0.443 137 F N 1.118 121.187 119.950 0.199 0.000 2.095 137 F HA -0.115 4.414 4.527 0.003 0.000 0.298 137 F C 2.578 178.463 175.800 0.141 0.000 1.104 137 F CA 1.053 59.154 58.000 0.169 0.000 1.232 137 F CB -0.798 38.280 39.000 0.131 0.000 0.987 137 F HN 0.261 nan 8.300 nan 0.000 0.475 138 A N -0.120 122.717 122.820 0.029 0.000 1.892 138 A HA -0.322 3.999 4.320 0.003 0.000 0.218 138 A C 2.260 179.764 177.584 -0.133 0.000 1.188 138 A CA 2.126 54.101 52.037 -0.102 0.000 0.631 138 A CB -1.176 17.835 19.000 0.019 0.000 0.822 138 A HN 0.610 nan 8.150 nan 0.000 0.447 139 E N -1.983 118.215 120.200 -0.003 0.000 2.150 139 E HA -0.219 4.133 4.350 0.003 0.000 0.193 139 E C 1.797 178.287 176.600 -0.184 0.000 0.985 139 E CA 1.145 57.560 56.400 0.025 0.000 0.814 139 E CB -0.308 29.536 29.700 0.241 0.000 0.752 139 E HN 0.714 nan 8.360 nan 0.000 0.466 140 Y N 1.490 121.453 120.300 -0.561 0.000 2.224 140 Y HA -0.220 4.332 4.550 0.003 0.000 0.289 140 Y C 2.044 177.561 175.900 -0.639 0.000 1.146 140 Y CA 2.080 59.567 58.100 -1.022 0.000 1.182 140 Y CB -0.153 37.808 38.460 -0.830 0.000 0.983 140 Y HN 0.083 nan 8.280 nan 0.000 0.524 141 Q N -0.466 118.956 119.800 -0.630 0.000 2.167 141 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 141 Q C 2.481 178.243 176.000 -0.397 0.000 0.970 141 Q CA 1.268 56.731 55.803 -0.567 0.000 0.855 141 Q CB -0.307 28.127 28.738 -0.508 0.000 0.911 141 Q HN 0.611 nan 8.270 nan 0.000 0.438 142 A N 0.660 123.296 122.820 -0.307 0.000 1.933 142 A HA -0.174 4.148 4.320 0.003 0.000 0.218 142 A C 2.005 179.453 177.584 -0.227 0.000 1.175 142 A CA 1.074 52.987 52.037 -0.206 0.000 0.628 142 A CB -0.553 18.372 19.000 -0.124 0.000 0.814 142 A HN 0.383 nan 8.150 nan 0.000 0.444 143 L N -0.839 120.193 121.223 -0.319 0.000 2.046 143 L HA -0.114 4.228 4.340 0.003 0.000 0.208 143 L C 2.059 178.728 176.870 -0.336 0.000 1.077 143 L CA 1.605 56.261 54.840 -0.307 0.000 0.747 143 L CB -0.462 41.350 42.059 -0.411 0.000 0.896 143 L HN 0.237 nan 8.230 nan 0.000 0.432 144 L N -0.251 120.687 121.223 -0.475 0.000 2.131 144 L HA -0.151 4.191 4.340 0.003 0.000 0.210 144 L C 2.717 179.450 176.870 -0.230 0.000 1.092 144 L CA 1.641 56.251 54.840 -0.383 0.000 0.759 144 L CB -1.011 40.775 42.059 -0.455 0.000 0.903 144 L HN 0.324 nan 8.230 nan 0.000 0.435 145 R N -0.362 120.014 120.500 -0.206 0.000 2.119 145 R HA 0.024 4.366 4.340 0.003 0.000 0.222 145 R C 0.134 176.370 176.300 -0.108 0.000 1.088 145 R CA 0.777 56.795 56.100 -0.136 0.000 0.984 145 R CB 0.072 30.300 30.300 -0.120 0.000 0.884 145 R HN 0.409 nan 8.270 nan 0.000 0.447 146 E N 0.678 120.808 120.200 -0.116 0.000 3.666 146 E HA 0.240 4.592 4.350 0.003 0.000 0.230 146 E C -2.604 173.945 176.600 -0.084 0.000 1.235 146 E CA -1.885 54.465 56.400 -0.083 0.000 1.096 146 E CB 1.357 31.018 29.700 -0.065 0.000 1.287 146 E HN -0.015 nan 8.360 nan 0.000 0.406 147 P HA -0.072 nan 4.420 nan 0.000 0.265 147 P C 0.150 177.420 177.300 -0.050 0.000 1.167 147 P CA 0.690 63.740 63.100 -0.082 0.000 0.760 147 P CB 0.733 32.394 31.700 -0.065 0.000 0.783 148 G N 2.483 111.258 108.800 -0.041 0.000 2.606 148 G HA2 0.553 4.515 3.960 0.003 0.000 0.300 148 G HA3 0.553 4.515 3.960 0.003 0.000 0.300 148 G C -3.347 171.548 174.900 -0.008 0.000 1.360 148 G CA -1.130 43.959 45.100 -0.018 0.000 0.783 148 G HN 0.141 nan 8.290 nan 0.000 0.484 149 P HA 0.399 nan 4.420 nan 0.000 0.271 149 P C -0.447 176.848 177.300 -0.009 0.000 1.220 149 P CA -0.033 63.070 63.100 0.004 0.000 0.768 149 P CB 0.843 32.546 31.700 0.005 0.000 0.848 150 I N 3.097 123.635 120.570 -0.053 0.000 2.392 150 I HA 0.355 4.527 4.170 0.003 0.000 0.295 150 I C -0.321 175.753 176.117 -0.072 0.000 0.985 150 I CA -0.845 60.376 61.300 -0.132 0.000 1.221 150 I CB 1.662 39.363 38.000 -0.500 0.000 1.366 150 I HN -0.012 nan 8.210 nan 0.000 0.467 151 V N 7.519 127.385 119.914 -0.079 0.000 2.524 151 V HA 0.498 4.620 4.120 0.003 0.000 0.297 151 V C -0.299 175.765 176.094 -0.049 0.000 1.035 151 V CA -0.368 61.924 62.300 -0.014 0.000 0.867 151 V CB 1.779 33.577 31.823 -0.041 0.000 1.004 151 V HN 0.496 nan 8.190 nan 0.000 0.426 152 I N 3.257 123.863 120.570 0.060 0.000 2.689 152 I HA 0.965 5.137 4.170 0.003 0.000 0.299 152 I C 0.640 176.644 176.117 -0.188 0.000 1.059 152 I CA -0.251 61.082 61.300 0.055 0.000 1.055 152 I CB 2.415 40.593 38.000 0.296 0.000 1.243 152 I HN 0.825 nan 8.210 nan 0.000 0.425 153 G N 3.309 111.929 108.800 -0.301 0.000 2.399 153 G HA2 0.612 4.574 3.960 0.003 0.000 0.256 153 G HA3 0.612 4.574 3.960 0.003 0.000 0.256 153 G C -2.183 172.505 174.900 -0.353 0.000 1.236 153 G CA 0.080 44.745 45.100 -0.724 0.000 0.914 153 G HN 0.863 nan 8.290 nan 0.000 0.482 154 A N -0.470 122.169 122.820 -0.301 0.000 2.398 154 A HA 0.712 5.034 4.320 0.003 0.000 0.301 154 A C -0.017 177.501 177.584 -0.110 0.000 1.041 154 A CA -0.482 51.455 52.037 -0.168 0.000 0.711 154 A CB 1.331 20.279 19.000 -0.086 0.000 1.240 154 A HN 0.647 nan 8.150 nan 0.000 0.420 155 M N 1.539 121.062 119.600 -0.129 0.000 2.167 155 M HA 0.355 4.837 4.480 0.003 0.000 0.300 155 M C 1.095 177.365 176.300 -0.051 0.000 1.171 155 M CA -0.194 55.057 55.300 -0.082 0.000 1.171 155 M CB -0.039 32.512 32.600 -0.082 0.000 1.396 155 M HN 0.939 nan 8.290 nan 0.000 0.466 156 A N 0.567 123.371 122.820 -0.026 0.000 2.531 156 A HA 0.415 4.737 4.320 0.003 0.000 0.236 156 A C 1.278 178.845 177.584 -0.029 0.000 1.062 156 A CA 0.605 52.638 52.037 -0.007 0.000 0.760 156 A CB -0.795 18.202 19.000 -0.006 0.000 0.995 156 A HN 1.345 nan 8.150 nan 0.000 0.501 157 G N 0.464 109.260 108.800 -0.007 0.000 2.212 157 G HA2 0.101 4.063 3.960 0.003 0.000 0.266 157 G HA3 0.101 4.063 3.960 0.003 0.000 0.266 157 G C 0.720 175.544 174.900 -0.127 0.000 0.978 157 G CA 0.720 45.802 45.100 -0.030 0.000 0.632 157 G HN 2.264 nan 8.290 nan 0.000 0.537 158 A N 0.109 122.793 122.820 -0.226 0.000 2.466 158 A HA 0.666 4.988 4.320 0.003 0.000 0.238 158 A C 1.489 178.710 177.584 -0.605 0.000 1.074 158 A CA 1.451 53.150 52.037 -0.563 0.000 0.774 158 A CB 0.402 18.943 19.000 -0.764 0.000 1.015 158 A HN 1.649 nan 8.150 nan 0.000 0.498 159 S N -0.347 114.913 115.700 -0.732 0.000 2.628 159 S HA 0.415 4.887 4.470 0.003 0.000 0.246 159 S C 0.668 175.085 174.600 -0.305 0.000 1.062 159 S CA 0.515 58.512 58.200 -0.339 0.000 1.028 159 S CB 0.147 63.263 63.200 -0.139 0.000 0.985 159 S HN 1.616 nan 8.310 nan 0.000 0.551 160 A N 1.321 123.813 122.820 -0.548 0.000 3.095 160 A HA 0.710 5.032 4.320 0.003 0.000 0.301 160 A C 0.167 177.643 177.584 -0.179 0.000 1.432 160 A CA -0.657 51.266 52.037 -0.191 0.000 1.140 160 A CB -1.020 17.945 19.000 -0.058 0.000 1.174 160 A HN 0.351 nan 8.150 nan 0.000 0.546 161 F N 0.726 120.780 119.950 0.173 0.000 2.234 161 F HA 0.079 4.607 4.527 0.003 0.000 0.296 161 F C 2.448 178.501 175.800 0.423 0.000 1.089 161 F CA 1.452 59.614 58.000 0.270 0.000 1.343 161 F CB -0.438 38.758 39.000 0.327 0.000 1.040 161 F HN 0.508 nan 8.300 nan 0.000 0.498 162 G N 1.303 110.446 108.800 0.571 0.000 2.529 162 G HA2 -0.254 3.708 3.960 0.003 0.000 0.219 162 G HA3 -0.254 3.708 3.960 0.003 0.000 0.219 162 G C -0.623 174.533 174.900 0.427 0.000 1.177 162 G CA 0.947 46.359 45.100 0.521 0.000 0.773 162 G HN 0.218 nan 8.290 nan 0.000 0.573 163 P HA -0.086 nan 4.420 nan 0.000 0.217 163 P C 2.145 179.615 177.300 0.284 0.000 1.148 163 P CA 1.947 65.192 63.100 0.242 0.000 0.828 163 P CB -0.171 31.619 31.700 0.149 0.000 0.783 164 A N -1.476 121.515 122.820 0.285 0.000 1.877 164 A HA -0.224 4.098 4.320 0.003 0.000 0.216 164 A C 2.053 179.876 177.584 0.398 0.000 1.186 164 A CA 1.511 53.727 52.037 0.297 0.000 0.620 164 A CB -1.886 17.234 19.000 0.199 0.000 0.822 164 A HN 0.131 nan 8.150 nan 0.000 0.443 165 Y N -0.186 120.365 120.300 0.419 0.000 2.145 165 Y HA -0.198 4.354 4.550 0.003 0.000 0.286 165 Y C 2.491 178.517 175.900 0.209 0.000 1.145 165 Y CA 1.713 59.935 58.100 0.203 0.000 1.148 165 Y CB -0.402 38.137 38.460 0.132 0.000 0.981 165 Y HN 0.533 nan 8.280 nan 0.000 0.507 166 E N -0.649 119.798 120.200 0.412 0.000 2.058 166 E HA -0.310 4.042 4.350 0.003 0.000 0.194 166 E C 2.039 178.824 176.600 0.309 0.000 0.997 166 E CA 1.548 58.153 56.400 0.341 0.000 0.801 166 E CB -0.477 29.427 29.700 0.339 0.000 0.746 166 E HN 0.522 nan 8.360 nan 0.000 0.450 167 Y N 0.646 121.057 120.300 0.185 0.000 2.181 167 Y HA -0.144 4.408 4.550 0.003 0.000 0.288 167 Y C 2.116 178.106 175.900 0.151 0.000 1.146 167 Y CA 1.480 59.651 58.100 0.119 0.000 1.164 167 Y CB -0.673 37.859 38.460 0.120 0.000 0.982 167 Y HN 0.179 nan 8.280 nan 0.000 0.515 168 A N -0.117 122.860 122.820 0.261 0.000 1.883 168 A HA -0.219 4.103 4.320 0.003 0.000 0.217 168 A C 2.199 179.856 177.584 0.122 0.000 1.186 168 A CA 2.119 54.313 52.037 0.262 0.000 0.624 168 A CB -0.653 18.519 19.000 0.287 0.000 0.822 168 A HN 0.432 nan 8.150 nan 0.000 0.444 169 M N 0.066 119.715 119.600 0.082 0.000 2.132 169 M HA -0.069 4.412 4.480 0.003 0.000 0.263 169 M C 2.261 178.570 176.300 0.014 0.000 1.065 169 M CA 1.498 56.828 55.300 0.050 0.000 1.122 169 M CB -1.284 31.382 32.600 0.110 0.000 1.365 169 M HN 0.729 nan 8.290 nan 0.000 0.411 170 I N -3.009 117.508 120.570 -0.088 0.000 2.617 170 I HA -0.083 4.089 4.170 0.003 0.000 0.256 170 I C 2.085 177.930 176.117 -0.453 0.000 1.167 170 I CA 0.542 61.628 61.300 -0.358 0.000 1.469 170 I CB -0.712 36.823 38.000 -0.775 0.000 1.098 170 I HN -0.110 nan 8.210 nan 0.000 0.436 171 V N 2.238 121.928 119.914 -0.373 0.000 2.261 171 V HA -0.249 3.873 4.120 0.003 0.000 0.246 171 V C 3.182 179.314 176.094 0.063 0.000 1.047 171 V CA 2.173 64.299 62.300 -0.291 0.000 1.015 171 V CB -1.029 30.640 31.823 -0.256 0.000 0.642 171 V HN 0.598 nan 8.190 nan 0.000 0.446 172 A N -0.544 122.410 122.820 0.223 0.000 1.883 172 A HA -0.282 4.040 4.320 0.003 0.000 0.217 172 A C 2.581 180.262 177.584 0.161 0.000 1.186 172 A CA 2.508 54.699 52.037 0.257 0.000 0.624 172 A CB -0.944 18.106 19.000 0.084 0.000 0.822 172 A HN 0.514 nan 8.150 nan 0.000 0.444 173 S N -0.444 115.332 115.700 0.127 0.000 2.359 173 S HA -0.251 4.220 4.470 0.003 0.000 0.224 173 S C 1.844 176.591 174.600 0.244 0.000 1.035 173 S CA 2.075 60.387 58.200 0.187 0.000 1.018 173 S CB -0.527 62.837 63.200 0.273 0.000 0.876 173 S HN 0.638 nan 8.310 nan 0.000 0.448 174 D N 0.002 120.557 120.400 0.258 0.000 2.117 174 D HA -0.070 4.572 4.640 0.003 0.000 0.197 174 D C 2.011 178.466 176.300 0.259 0.000 0.987 174 D CA 0.900 55.096 54.000 0.326 0.000 0.829 174 D CB -0.239 40.693 40.800 0.219 0.000 0.961 174 D HN 0.247 nan 8.370 nan 0.000 0.460 175 L N 0.910 122.276 121.223 0.238 0.000 1.997 175 L HA -0.192 4.150 4.340 0.003 0.000 0.216 175 L C 2.233 179.186 176.870 0.138 0.000 1.074 175 L CA 1.808 56.764 54.840 0.193 0.000 0.763 175 L CB -0.957 41.221 42.059 0.198 0.000 0.890 175 L HN 0.059 nan 8.230 nan 0.000 0.434 176 K N -0.723 119.759 120.400 0.136 0.000 2.009 176 K HA -0.213 4.108 4.320 0.003 0.000 0.210 176 K C 2.103 178.756 176.600 0.087 0.000 1.049 176 K CA 1.483 57.830 56.287 0.100 0.000 0.929 176 K CB -0.229 32.327 32.500 0.092 0.000 0.714 176 K HN 0.129 nan 8.250 nan 0.000 0.440 177 K N 0.717 121.180 120.400 0.105 0.000 2.281 177 K HA -0.141 4.181 4.320 0.003 0.000 0.203 177 K C 1.458 178.102 176.600 0.074 0.000 1.046 177 K CA 1.212 57.547 56.287 0.080 0.000 0.938 177 K CB 0.118 32.670 32.500 0.086 0.000 0.737 177 K HN 0.078 nan 8.250 nan 0.000 0.458 178 R N -1.021 119.533 120.500 0.091 0.000 2.334 178 R HA 0.068 4.410 4.340 0.003 0.000 0.216 178 R C 0.659 176.984 176.300 0.042 0.000 0.905 178 R CA 0.474 56.614 56.100 0.068 0.000 1.064 178 R CB 0.623 30.969 30.300 0.077 0.000 1.046 178 R HN 0.283 nan 8.270 nan 0.000 0.508 179 G N 1.709 110.536 108.800 0.045 0.000 2.305 179 G HA2 -0.305 3.657 3.960 0.003 0.000 0.287 179 G HA3 -0.305 3.657 3.960 0.003 0.000 0.287 179 G C 0.444 175.360 174.900 0.026 0.000 1.036 179 G CA 0.817 45.937 45.100 0.033 0.000 0.887 179 G HN 0.304 nan 8.290 nan 0.000 0.505 180 M N -1.532 118.088 119.600 0.033 0.000 2.292 180 M HA 0.433 4.915 4.480 0.003 0.000 0.286 180 M C 1.996 178.313 176.300 0.030 0.000 1.002 180 M CA 0.574 55.881 55.300 0.012 0.000 1.029 180 M CB 0.176 32.767 32.600 -0.014 0.000 1.537 180 M HN 0.185 nan 8.290 nan 0.000 0.543 181 R N 1.525 122.061 120.500 0.060 0.000 2.082 181 R HA -0.175 4.167 4.340 0.003 0.000 0.234 181 R C 1.138 177.484 176.300 0.076 0.000 1.136 181 R CA 2.715 58.868 56.100 0.090 0.000 0.935 181 R CB -1.007 29.354 30.300 0.101 0.000 0.842 181 R HN 0.575 nan 8.270 nan 0.000 0.430 182 D N -0.623 119.810 120.400 0.056 0.000 2.384 182 D HA -0.108 4.534 4.640 0.003 0.000 0.222 182 D C 0.995 177.316 176.300 0.035 0.000 0.976 182 D CA 0.792 54.820 54.000 0.047 0.000 0.915 182 D CB -0.084 40.737 40.800 0.035 0.000 0.896 182 D HN 0.162 nan 8.370 nan 0.000 0.523 183 K N -0.312 120.103 120.400 0.026 0.000 2.487 183 K HA 0.173 4.495 4.320 0.003 0.000 0.192 183 K C -0.117 176.489 176.600 0.009 0.000 1.027 183 K CA -0.003 56.289 56.287 0.008 0.000 1.054 183 K CB 0.301 32.794 32.500 -0.012 0.000 0.824 183 K HN 0.220 nan 8.250 nan 0.000 0.510 184 I N 1.987 122.577 120.570 0.032 0.000 2.312 184 I HA 0.114 4.286 4.170 0.003 0.000 0.291 184 I C -1.534 174.615 176.117 0.053 0.000 1.031 184 I CA -2.573 58.750 61.300 0.037 0.000 1.293 184 I CB 0.839 38.877 38.000 0.063 0.000 1.403 184 I HN -0.083 nan 8.210 nan 0.000 0.484 185 P HA -0.111 nan 4.420 nan 0.000 0.214 185 P C -0.088 177.252 177.300 0.068 0.000 1.163 185 P CA 1.258 64.382 63.100 0.041 0.000 0.889 185 P CB 0.256 31.971 31.700 0.025 0.000 0.790 186 S N -2.920 112.831 115.700 0.086 0.000 2.537 186 S HA 0.567 5.039 4.470 0.003 0.000 0.271 186 S C -1.534 173.185 174.600 0.199 0.000 1.148 186 S CA -0.927 57.355 58.200 0.137 0.000 0.868 186 S CB 0.870 64.136 63.200 0.109 0.000 1.115 186 S HN 0.026 nan 8.310 nan 0.000 0.461 187 F N 2.066 122.066 119.950 0.084 0.000 2.612 187 F HA 0.613 5.142 4.527 0.003 0.000 0.332 187 F C -0.474 175.399 175.800 0.122 0.000 1.167 187 F CA -0.201 57.860 58.000 0.101 0.000 0.970 187 F CB 1.771 40.827 39.000 0.094 0.000 1.234 187 F HN 0.952 nan 8.300 nan 0.000 0.453 188 T N 5.264 120.161 114.554 0.573 0.000 2.893 188 T HA 0.459 4.811 4.350 0.003 0.000 0.293 188 T C -1.812 173.132 174.700 0.406 0.000 1.027 188 T CA -0.415 61.926 62.100 0.403 0.000 0.988 188 T CB 1.369 70.422 68.868 0.309 0.000 1.043 188 T HN 0.473 nan 8.240 nan 0.000 0.461 189 F N 5.984 126.054 119.950 0.201 0.000 2.426 189 F HA 0.693 5.221 4.527 0.003 0.000 0.348 189 F C -0.924 174.963 175.800 0.145 0.000 1.124 189 F CA -1.136 56.941 58.000 0.127 0.000 1.008 189 F CB 0.831 39.854 39.000 0.039 0.000 1.139 189 F HN 0.431 nan 8.300 nan 0.000 0.452 190 I N 5.265 125.621 120.570 -0.356 0.000 2.389 190 I HA 0.339 4.511 4.170 0.003 0.000 0.288 190 I C -0.119 175.768 176.117 -0.383 0.000 0.999 190 I CA -0.292 60.889 61.300 -0.199 0.000 1.129 190 I CB 1.380 39.303 38.000 -0.129 0.000 1.288 190 I HN 0.535 nan 8.210 nan 0.000 0.444 191 T N 2.659 117.119 114.554 -0.157 0.000 2.903 191 T HA 0.312 4.664 4.350 0.003 0.000 0.299 191 T C 0.867 175.571 174.700 0.008 0.000 1.093 191 T CA -0.286 61.764 62.100 -0.085 0.000 1.002 191 T CB 1.379 70.262 68.868 0.025 0.000 1.127 191 T HN 0.646 nan 8.240 nan 0.000 0.488 192 S N 1.890 117.630 115.700 0.065 0.000 2.527 192 S HA 0.167 4.639 4.470 0.003 0.000 0.222 192 S C 0.498 175.043 174.600 -0.091 0.000 0.985 192 S CA -0.106 58.111 58.200 0.029 0.000 0.921 192 S CB -0.435 62.821 63.200 0.092 0.000 0.772 192 S HN 0.793 nan 8.310 nan 0.000 0.529 193 E N 3.021 123.100 120.200 -0.202 0.000 2.481 193 E HA 0.028 4.380 4.350 0.003 0.000 0.263 193 E C -1.489 174.895 176.600 -0.360 0.000 0.992 193 E CA -1.231 54.869 56.400 -0.501 0.000 0.938 193 E CB 0.426 29.835 29.700 -0.485 0.000 0.933 193 E HN 0.238 nan 8.360 nan 0.000 0.453 194 P HA -0.125 nan 4.420 nan 0.000 0.223 194 P C -0.593 176.698 177.300 -0.016 0.000 1.151 194 P CA 1.438 64.408 63.100 -0.217 0.000 0.787 194 P CB 0.017 31.602 31.700 -0.193 0.000 0.788 195 Y N -3.578 116.689 120.300 -0.056 0.000 2.638 195 Y HA 0.485 5.037 4.550 0.003 0.000 0.335 195 Y C -0.301 175.621 175.900 0.038 0.000 1.155 195 Y CA -2.213 55.888 58.100 0.001 0.000 1.046 195 Y CB 0.056 38.514 38.460 -0.004 0.000 1.303 195 Y HN -0.394 nan 8.280 nan 0.000 0.460 196 I N 2.491 123.206 120.570 0.242 0.000 2.683 196 I HA 0.229 4.401 4.170 0.003 0.000 0.286 196 I C 1.374 177.556 176.117 0.110 0.000 1.175 196 I CA 1.656 63.073 61.300 0.195 0.000 1.429 196 I CB 0.044 38.127 38.000 0.138 0.000 1.371 196 I HN 1.129 nan 8.210 nan 0.000 0.569 197 G N 5.078 113.847 108.800 -0.051 0.000 2.143 197 G HA2 -0.319 3.643 3.960 0.003 0.000 0.249 197 G HA3 -0.319 3.643 3.960 0.003 0.000 0.249 197 G C 1.324 176.125 174.900 -0.165 0.000 0.981 197 G CA 0.543 45.504 45.100 -0.233 0.000 0.665 197 G HN 0.838 nan 8.290 nan 0.000 0.528 198 H N 0.487 119.293 119.070 -0.440 0.000 2.353 198 H HA -0.001 4.557 4.556 0.003 0.000 0.300 198 H C 2.321 177.402 175.328 -0.412 0.000 1.090 198 H CA 1.842 57.490 56.048 -0.667 0.000 1.327 198 H CB -0.164 28.923 29.762 -1.126 0.000 1.383 198 H HN 0.876 nan 8.280 nan 0.000 0.508 199 L N -0.806 120.293 121.223 -0.208 0.000 4.429 199 L HA -0.283 4.059 4.340 0.003 0.000 0.422 199 L C 1.221 178.128 176.870 0.062 0.000 1.149 199 L CA 0.703 55.512 54.840 -0.052 0.000 0.972 199 L CB -1.809 40.197 42.059 -0.089 0.000 2.059 199 L HN 0.646 nan 8.230 nan 0.000 0.870 200 G N 0.303 109.125 108.800 0.037 0.000 2.162 200 G HA2 -0.333 3.629 3.960 0.003 0.000 0.260 200 G HA3 -0.333 3.629 3.960 0.003 0.000 0.260 200 G C 0.453 175.376 174.900 0.039 0.000 0.976 200 G CA 0.528 45.767 45.100 0.231 0.000 0.655 200 G HN 0.968 nan 8.290 nan 0.000 0.533 201 I N -4.663 115.735 120.570 -0.287 0.000 3.813 201 I HA 0.558 4.729 4.170 0.003 0.000 0.323 201 I C 0.637 176.496 176.117 -0.429 0.000 1.536 201 I CA -0.034 61.114 61.300 -0.254 0.000 1.083 201 I CB 0.612 38.562 38.000 -0.083 0.000 1.265 201 I HN -0.029 nan 8.210 nan 0.000 0.507 202 Q N 1.576 120.845 119.800 -0.884 0.000 2.494 202 Q HA -0.080 4.262 4.340 0.003 0.000 0.266 202 Q C 0.625 176.461 176.000 -0.273 0.000 1.053 202 Q CA 1.435 56.887 55.803 -0.585 0.000 1.029 202 Q CB -1.997 26.606 28.738 -0.225 0.000 1.423 202 Q HN 1.308 nan 8.270 nan 0.000 0.516 203 G N -2.361 106.226 108.800 -0.355 0.000 2.733 203 G HA2 0.076 4.038 3.960 0.003 0.000 0.686 203 G HA3 0.076 4.038 3.960 0.003 0.000 0.686 203 G C -0.960 173.837 174.900 -0.173 0.000 1.373 203 G CA -0.471 44.536 45.100 -0.156 0.000 0.838 203 G HN 1.150 nan 8.290 nan 0.000 0.588 204 V N 2.711 122.525 119.914 -0.166 0.000 2.711 204 V HA 0.813 4.935 4.120 0.003 0.000 0.304 204 V C 1.232 177.327 176.094 0.001 0.000 1.097 204 V CA 1.550 63.798 62.300 -0.087 0.000 0.906 204 V CB 1.185 32.913 31.823 -0.157 0.000 1.015 204 V HN 3.158 nan 8.190 nan 0.000 0.427 205 G N 5.853 114.679 108.800 0.044 0.000 2.614 205 G HA2 -0.332 3.629 3.960 0.003 0.000 0.303 205 G HA3 -0.332 3.629 3.960 0.003 0.000 0.303 205 G C 0.346 175.226 174.900 -0.033 0.000 1.270 205 G CA 0.909 46.050 45.100 0.069 0.000 0.988 205 G HN 1.195 nan 8.290 nan 0.000 0.551 206 D N 0.740 121.108 120.400 -0.054 0.000 2.722 206 D HA 0.409 5.051 4.640 0.003 0.000 0.239 206 D C 2.273 178.304 176.300 -0.449 0.000 1.249 206 D CA 1.188 55.085 54.000 -0.173 0.000 0.830 206 D CB -0.453 40.294 40.800 -0.089 0.000 1.025 206 D HN 0.541 nan 8.370 nan 0.000 0.486 207 S N -0.261 115.037 115.700 -0.670 0.000 2.374 207 S HA -0.287 4.185 4.470 0.003 0.000 0.227 207 S C 1.923 176.181 174.600 -0.571 0.000 1.037 207 S CA 1.043 58.597 58.200 -1.075 0.000 1.024 207 S CB -0.216 62.543 63.200 -0.735 0.000 0.861 207 S HN 0.344 nan 8.310 nan 0.000 0.456 208 K N 1.494 121.714 120.400 -0.299 0.000 1.991 208 K HA -0.078 4.244 4.320 0.003 0.000 0.212 208 K C 2.384 178.876 176.600 -0.180 0.000 1.049 208 K CA 1.616 57.813 56.287 -0.150 0.000 0.932 208 K CB -1.067 31.379 32.500 -0.090 0.000 0.717 208 K HN 0.475 nan 8.250 nan 0.000 0.441 209 G N 1.032 109.718 108.800 -0.189 0.000 2.402 209 G HA2 -0.191 3.771 3.960 0.003 0.000 0.216 209 G HA3 -0.191 3.771 3.960 0.003 0.000 0.216 209 G C 1.540 176.342 174.900 -0.164 0.000 1.162 209 G CA 0.815 45.825 45.100 -0.150 0.000 0.777 209 G HN 0.284 nan 8.290 nan 0.000 0.539 210 I N -0.056 120.378 120.570 -0.225 0.000 2.252 210 I HA -0.072 4.100 4.170 0.003 0.000 0.245 210 I C 2.413 178.417 176.117 -0.189 0.000 1.102 210 I CA 0.383 61.568 61.300 -0.192 0.000 1.385 210 I CB -0.053 37.850 38.000 -0.161 0.000 1.064 210 I HN 0.071 nan 8.210 nan 0.000 0.414 211 L N 0.024 121.085 121.223 -0.269 0.000 2.109 211 L HA -0.113 4.229 4.340 0.003 0.000 0.207 211 L C 2.552 179.330 176.870 -0.153 0.000 1.086 211 L CA 1.813 56.513 54.840 -0.233 0.000 0.760 211 L CB -1.359 40.438 42.059 -0.436 0.000 0.910 211 L HN 0.164 nan 8.230 nan 0.000 0.437 212 T N -0.409 114.063 114.554 -0.137 0.000 2.622 212 T HA -0.281 4.071 4.350 0.003 0.000 0.266 212 T C 1.904 176.548 174.700 -0.093 0.000 1.047 212 T CA 1.871 63.916 62.100 -0.091 0.000 1.159 212 T CB -0.127 68.694 68.868 -0.078 0.000 0.863 212 T HN 0.307 nan 8.240 nan 0.000 0.422 213 K N 0.714 121.054 120.400 -0.099 0.000 2.097 213 K HA -0.077 4.245 4.320 0.003 0.000 0.206 213 K C 2.445 178.989 176.600 -0.095 0.000 1.049 213 K CA 1.550 57.782 56.287 -0.091 0.000 0.933 213 K CB -0.620 31.827 32.500 -0.089 0.000 0.717 213 K HN 0.342 nan 8.250 nan 0.000 0.442 214 G N 1.680 110.417 108.800 -0.105 0.000 2.421 214 G HA2 -0.222 3.739 3.960 0.003 0.000 0.216 214 G HA3 -0.222 3.739 3.960 0.003 0.000 0.216 214 G C 1.521 176.359 174.900 -0.103 0.000 1.171 214 G CA 0.921 45.963 45.100 -0.097 0.000 0.775 214 G HN 0.229 nan 8.290 nan 0.000 0.543 215 L N 0.216 121.367 121.223 -0.119 0.000 2.012 215 L HA -0.101 4.240 4.340 0.003 0.000 0.210 215 L C 2.839 179.628 176.870 -0.135 0.000 1.073 215 L CA 1.755 56.501 54.840 -0.156 0.000 0.748 215 L CB -0.411 41.548 42.059 -0.166 0.000 0.891 215 L HN 0.219 nan 8.230 nan 0.000 0.431 216 K N 0.518 120.857 120.400 -0.102 0.000 2.032 216 K HA -0.279 4.043 4.320 0.003 0.000 0.209 216 K C 2.027 178.583 176.600 -0.074 0.000 1.048 216 K CA 1.947 58.185 56.287 -0.082 0.000 0.927 216 K CB -0.083 32.375 32.500 -0.069 0.000 0.712 216 K HN 0.240 nan 8.250 nan 0.000 0.441 217 E N 0.017 120.173 120.200 -0.073 0.000 2.130 217 E HA -0.183 4.169 4.350 0.003 0.000 0.196 217 E C 1.117 177.682 176.600 -0.058 0.000 0.998 217 E CA 1.327 57.691 56.400 -0.059 0.000 0.806 217 E CB 0.225 29.889 29.700 -0.060 0.000 0.738 217 E HN 0.274 nan 8.360 nan 0.000 0.459 218 E N -1.017 119.129 120.200 -0.091 0.000 2.465 218 E HA 0.084 4.436 4.350 0.003 0.000 0.191 218 E C 0.632 177.159 176.600 -0.122 0.000 1.053 218 E CA 0.599 56.935 56.400 -0.107 0.000 0.869 218 E CB 0.759 30.358 29.700 -0.168 0.000 0.977 218 E HN 0.342 nan 8.360 nan 0.000 0.483 219 G N 2.136 110.880 108.800 -0.093 0.000 2.295 219 G HA2 -0.284 3.678 3.960 0.003 0.000 0.287 219 G HA3 -0.284 3.678 3.960 0.003 0.000 0.287 219 G C 0.114 174.959 174.900 -0.092 0.000 1.055 219 G CA 0.172 45.237 45.100 -0.057 0.000 0.922 219 G HN 0.269 nan 8.290 nan 0.000 0.503 220 I N 0.139 120.603 120.570 -0.178 0.000 2.330 220 I HA 0.308 4.480 4.170 0.003 0.000 0.289 220 I C 0.554 176.639 176.117 -0.054 0.000 1.001 220 I CA -0.643 60.539 61.300 -0.196 0.000 1.193 220 I CB 1.591 39.333 38.000 -0.431 0.000 1.345 220 I HN 0.212 nan 8.210 nan 0.000 0.461 221 E N 5.223 125.449 120.200 0.042 0.000 2.289 221 E HA 0.570 4.921 4.350 0.003 0.000 0.278 221 E C -0.803 175.814 176.600 0.029 0.000 1.032 221 E CA -0.463 55.942 56.400 0.008 0.000 0.854 221 E CB 1.124 30.873 29.700 0.083 0.000 1.046 221 E HN 0.718 nan 8.360 nan 0.000 0.409 222 A N 4.676 127.409 122.820 -0.146 0.000 2.355 222 A HA 0.564 4.886 4.320 0.003 0.000 0.317 222 A C -1.771 175.661 177.584 -0.253 0.000 1.094 222 A CA -0.504 51.532 52.037 -0.003 0.000 0.764 222 A CB 0.620 19.672 19.000 0.086 0.000 1.230 222 A HN 0.633 nan 8.150 nan 0.000 0.448 223 Y N 0.727 121.110 120.300 0.139 0.000 2.391 223 Y HA 0.574 5.126 4.550 0.003 0.000 0.341 223 Y C 0.885 176.830 175.900 0.075 0.000 0.965 223 Y CA -0.352 57.796 58.100 0.081 0.000 1.067 223 Y CB 2.637 41.122 38.460 0.042 0.000 1.199 223 Y HN 0.805 nan 8.280 nan 0.000 0.450 224 T N -1.582 113.086 114.554 0.190 0.000 2.938 224 T HA 0.364 4.716 4.350 0.003 0.000 0.285 224 T C 0.026 174.771 174.700 0.075 0.000 1.028 224 T CA -0.964 61.204 62.100 0.113 0.000 1.005 224 T CB 1.098 70.020 68.868 0.091 0.000 1.157 224 T HN 0.650 nan 8.240 nan 0.000 0.550 225 N N -0.803 117.907 118.700 0.017 0.000 2.735 225 N HA -0.145 4.597 4.740 0.003 0.000 0.248 225 N C -0.811 174.708 175.510 0.013 0.000 1.083 225 N CA 0.405 53.456 53.050 0.002 0.000 0.703 225 N CB -1.911 36.585 38.487 0.014 0.000 1.005 225 N HN 0.723 nan 8.380 nan 0.000 0.550 226 C N 0.791 120.099 119.300 0.013 0.000 2.376 226 C HA 0.611 5.073 4.460 0.003 0.000 0.335 226 C C 0.684 175.669 174.990 -0.007 0.000 1.229 226 C CA -0.817 58.203 59.018 0.004 0.000 1.867 226 C CB 1.629 29.370 27.740 0.002 0.000 2.319 226 C HN 0.312 nan 8.230 nan 0.000 0.515 227 K N 1.387 121.781 120.400 -0.009 0.000 2.375 227 K HA 0.811 5.133 4.320 0.003 0.000 0.249 227 K C -1.633 174.963 176.600 -0.007 0.000 0.942 227 K CA -0.605 55.677 56.287 -0.009 0.000 0.806 227 K CB 1.256 33.754 32.500 -0.003 0.000 1.227 227 K HN 0.316 nan 8.250 nan 0.000 0.430 228 V N 2.570 122.481 119.914 -0.005 0.000 2.383 228 V HA 0.083 4.205 4.120 0.003 0.000 0.275 228 V C 1.252 177.360 176.094 0.023 0.000 1.036 228 V CA -0.353 61.953 62.300 0.010 0.000 0.889 228 V CB 0.800 32.625 31.823 0.003 0.000 0.985 228 V HN 1.107 nan 8.190 nan 0.000 0.459 229 T N 1.717 116.295 114.554 0.041 0.000 2.937 229 T HA 0.093 4.445 4.350 0.003 0.000 0.260 229 T C 0.483 175.189 174.700 0.009 0.000 1.051 229 T CA 0.524 62.637 62.100 0.021 0.000 1.141 229 T CB 0.039 68.917 68.868 0.017 0.000 0.879 229 T HN 0.730 nan 8.240 nan 0.000 0.459 230 K N -0.334 120.089 120.400 0.038 0.000 2.597 230 K HA 0.614 4.935 4.320 0.003 0.000 0.282 230 K C -2.199 174.461 176.600 0.100 0.000 0.975 230 K CA -1.097 55.199 56.287 0.016 0.000 0.867 230 K CB 1.900 34.342 32.500 -0.097 0.000 1.465 230 K HN -0.090 nan 8.250 nan 0.000 0.417 231 V N 1.183 121.136 119.914 0.066 0.000 2.384 231 V HA 0.512 4.634 4.120 0.003 0.000 0.287 231 V C -0.776 175.359 176.094 0.070 0.000 1.020 231 V CA -0.299 62.054 62.300 0.089 0.000 0.850 231 V CB 1.052 32.894 31.823 0.031 0.000 0.987 231 V HN 0.879 nan 8.190 nan 0.000 0.436 232 E N 2.998 123.278 120.200 0.134 0.000 2.354 232 E HA 0.286 4.638 4.350 0.003 0.000 0.283 232 E C -1.190 175.491 176.600 0.135 0.000 0.938 232 E CA -0.623 55.832 56.400 0.090 0.000 0.777 232 E CB 1.577 31.280 29.700 0.006 0.000 1.222 232 E HN 0.739 nan 8.360 nan 0.000 0.423 233 D N 3.939 124.380 120.400 0.070 0.000 2.701 233 D HA -0.233 4.409 4.640 0.003 0.000 0.235 233 D C -0.440 175.888 176.300 0.047 0.000 1.155 233 D CA 1.294 55.328 54.000 0.057 0.000 0.649 233 D CB -1.085 39.758 40.800 0.071 0.000 1.050 233 D HN 0.767 nan 8.370 nan 0.000 0.425 234 N N -1.380 117.339 118.700 0.033 0.000 2.714 234 N HA -0.232 4.509 4.740 0.003 0.000 0.250 234 N C -0.245 175.264 175.510 -0.001 0.000 1.117 234 N CA 1.285 54.340 53.050 0.010 0.000 0.719 234 N CB -0.646 37.841 38.487 0.001 0.000 1.081 234 N HN 0.574 nan 8.380 nan 0.000 0.557 235 K N 0.233 120.648 120.400 0.025 0.000 2.318 235 K HA 0.522 4.844 4.320 0.003 0.000 0.249 235 K C -0.048 176.543 176.600 -0.016 0.000 0.942 235 K CA -0.454 55.798 56.287 -0.059 0.000 0.808 235 K CB 2.251 34.650 32.500 -0.168 0.000 1.189 235 K HN 0.015 nan 8.250 nan 0.000 0.428 236 M N 3.313 122.846 119.600 -0.112 0.000 2.149 236 M HA 0.305 4.787 4.480 0.003 0.000 0.342 236 M C -1.610 174.614 176.300 -0.126 0.000 1.068 236 M CA -0.628 54.651 55.300 -0.036 0.000 0.991 236 M CB 0.588 33.153 32.600 -0.059 0.000 1.596 236 M HN 0.557 nan 8.290 nan 0.000 0.439 237 Y N 4.318 124.590 120.300 -0.046 0.000 2.404 237 Y HA 0.476 5.028 4.550 0.003 0.000 0.344 237 Y C -0.397 175.472 175.900 -0.052 0.000 0.970 237 Y CA -0.675 57.397 58.100 -0.046 0.000 1.180 237 Y CB 1.072 39.511 38.460 -0.035 0.000 1.138 237 Y HN 0.327 nan 8.280 nan 0.000 0.510 238 V N 3.362 123.283 119.914 0.012 0.000 2.495 238 V HA 0.435 4.557 4.120 0.003 0.000 0.298 238 V C -0.173 175.910 176.094 -0.019 0.000 1.031 238 V CA -0.716 61.569 62.300 -0.026 0.000 0.871 238 V CB 2.026 33.789 31.823 -0.101 0.000 0.988 238 V HN 0.712 nan 8.190 nan 0.000 0.432 239 T N 4.790 119.340 114.554 -0.007 0.000 2.792 239 T HA 0.415 4.766 4.350 0.003 0.000 0.280 239 T C -0.557 174.138 174.700 -0.008 0.000 0.990 239 T CA -0.311 61.786 62.100 -0.004 0.000 0.960 239 T CB 1.345 70.218 68.868 0.009 0.000 0.939 239 T HN 0.725 nan 8.240 nan 0.000 0.439 240 Q N 2.985 122.781 119.800 -0.006 0.000 2.293 240 Q HA 0.661 5.003 4.340 0.003 0.000 0.261 240 Q C -0.495 175.514 176.000 0.014 0.000 0.960 240 Q CA -0.754 55.055 55.803 0.010 0.000 0.882 240 Q CB 1.255 30.008 28.738 0.026 0.000 1.275 240 Q HN 0.642 nan 8.270 nan 0.000 0.445 241 V N 0.291 120.213 119.914 0.014 0.000 3.177 241 V HA 0.615 4.737 4.120 0.003 0.000 0.319 241 V C -0.459 175.645 176.094 0.016 0.000 1.125 241 V CA -0.872 61.435 62.300 0.012 0.000 1.029 241 V CB 1.691 33.517 31.823 0.005 0.000 1.119 241 V HN 0.921 nan 8.190 nan 0.000 0.452 242 D N -0.476 119.931 120.400 0.013 0.000 2.437 242 D HA 0.270 4.912 4.640 0.003 0.000 0.259 242 D C 0.660 176.965 176.300 0.009 0.000 1.118 242 D CA -0.597 53.411 54.000 0.014 0.000 1.017 242 D CB 0.868 41.676 40.800 0.012 0.000 1.120 242 D HN 0.668 nan 8.370 nan 0.000 0.541 243 E N -0.850 119.356 120.200 0.010 0.000 2.273 243 E HA -0.169 4.183 4.350 0.003 0.000 0.198 243 E C 0.978 177.581 176.600 0.004 0.000 1.002 243 E CA 0.931 57.336 56.400 0.008 0.000 0.828 243 E CB 0.037 29.744 29.700 0.011 0.000 0.747 243 E HN 0.287 nan 8.360 nan 0.000 0.491 244 K N -1.049 119.353 120.400 0.004 0.000 2.358 244 K HA 0.159 4.481 4.320 0.003 0.000 0.197 244 K C 1.206 177.807 176.600 0.001 0.000 1.025 244 K CA 0.708 56.996 56.287 0.002 0.000 1.104 244 K CB 1.419 33.921 32.500 0.003 0.000 0.855 244 K HN 0.253 nan 8.250 nan 0.000 0.531 245 G N 1.335 110.136 108.800 0.001 0.000 2.234 245 G HA2 -0.248 3.714 3.960 0.003 0.000 0.235 245 G HA3 -0.248 3.714 3.960 0.003 0.000 0.235 245 G C 0.001 174.902 174.900 0.002 0.000 0.997 245 G CA -0.140 44.960 45.100 0.000 0.000 0.623 245 G HN 0.297 nan 8.290 nan 0.000 0.514 246 E N 1.923 122.126 120.200 0.004 0.000 2.413 246 E HA 0.480 4.832 4.350 0.003 0.000 0.263 246 E C 0.824 177.428 176.600 0.007 0.000 1.015 246 E CA 0.464 56.867 56.400 0.005 0.000 0.916 246 E CB 0.415 30.118 29.700 0.005 0.000 0.947 246 E HN 0.225 nan 8.360 nan 0.000 0.440 247 T N 4.011 118.569 114.554 0.007 0.000 2.928 247 T HA 0.150 4.502 4.350 0.003 0.000 0.305 247 T C 1.300 176.006 174.700 0.010 0.000 1.035 247 T CA 0.246 62.351 62.100 0.008 0.000 1.145 247 T CB 0.046 68.918 68.868 0.007 0.000 0.963 247 T HN 0.520 nan 8.240 nan 0.000 0.545 248 I N -0.146 120.432 120.570 0.013 0.000 4.456 248 I HA 0.441 4.613 4.170 0.003 0.000 0.329 248 I C 0.313 176.441 176.117 0.017 0.000 1.313 248 I CA -0.467 60.843 61.300 0.017 0.000 1.205 248 I CB 0.234 38.248 38.000 0.024 0.000 1.179 248 I HN 0.518 nan 8.210 nan 0.000 0.419 249 K N 0.587 120.993 120.400 0.011 0.000 2.658 249 K HA 0.590 4.912 4.320 0.003 0.000 0.293 249 K C -1.569 175.024 176.600 -0.012 0.000 1.026 249 K CA -0.778 55.509 56.287 0.001 0.000 0.871 249 K CB 1.546 34.047 32.500 0.002 0.000 1.524 249 K HN 0.028 nan 8.250 nan 0.000 0.400 250 E N 1.323 121.512 120.200 -0.018 0.000 2.248 250 E HA 0.473 4.825 4.350 0.003 0.000 0.267 250 E C -1.034 175.532 176.600 -0.057 0.000 0.877 250 E CA -0.914 55.473 56.400 -0.022 0.000 0.759 250 E CB 2.360 32.066 29.700 0.009 0.000 1.182 250 E HN 0.400 nan 8.360 nan 0.000 0.418 251 M N 1.478 121.022 119.600 -0.093 0.000 2.591 251 M HA 0.505 4.987 4.480 0.003 0.000 0.306 251 M C -1.058 175.122 176.300 -0.201 0.000 1.190 251 M CA -1.175 54.035 55.300 -0.151 0.000 0.889 251 M CB 2.588 35.053 32.600 -0.225 0.000 1.728 251 M HN 0.187 nan 8.290 nan 0.000 0.458 252 V N 3.666 123.430 119.914 -0.251 0.000 2.409 252 V HA 0.498 4.620 4.120 0.003 0.000 0.290 252 V C -0.772 175.145 176.094 -0.296 0.000 1.017 252 V CA -0.551 61.496 62.300 -0.422 0.000 0.841 252 V CB 1.424 32.949 31.823 -0.497 0.000 1.003 252 V HN 0.673 nan 8.190 nan 0.000 0.426 253 L N 7.652 128.709 121.223 -0.276 0.000 2.313 253 L HA 0.574 4.916 4.340 0.003 0.000 0.283 253 L C -2.287 174.496 176.870 -0.145 0.000 1.013 253 L CA -1.706 53.031 54.840 -0.171 0.000 0.816 253 L CB 2.659 44.635 42.059 -0.139 0.000 1.236 253 L HN 0.390 nan 8.230 nan 0.000 0.419 254 P HA 0.222 nan 4.420 nan 0.000 0.278 254 P C -1.055 176.215 177.300 -0.049 0.000 1.238 254 P CA -0.333 62.724 63.100 -0.071 0.000 0.794 254 P CB 2.092 33.761 31.700 -0.051 0.000 0.955 255 V N 3.408 123.299 119.914 -0.038 0.000 2.525 255 V HA 0.202 4.324 4.120 0.003 0.000 0.299 255 V C 1.184 177.273 176.094 -0.007 0.000 1.034 255 V CA -0.381 61.901 62.300 -0.030 0.000 0.863 255 V CB 1.494 33.287 31.823 -0.050 0.000 0.999 255 V HN 0.531 nan 8.190 nan 0.000 0.423 256 K N 4.140 124.550 120.400 0.017 0.000 2.202 256 K HA 0.256 4.578 4.320 0.003 0.000 0.201 256 K C -0.042 176.637 176.600 0.132 0.000 1.051 256 K CA 0.930 57.244 56.287 0.044 0.000 0.977 256 K CB 0.284 32.800 32.500 0.026 0.000 0.792 256 K HN 0.496 nan 8.250 nan 0.000 0.469 257 F N -0.192 119.725 119.950 -0.055 0.000 2.585 257 F HA 0.592 5.121 4.527 0.003 0.000 0.319 257 F C -0.670 175.115 175.800 -0.025 0.000 1.165 257 F CA -0.712 57.269 58.000 -0.032 0.000 0.949 257 F CB 1.790 40.778 39.000 -0.020 0.000 1.218 257 F HN 0.029 nan 8.300 nan 0.000 0.453 258 G N 6.171 114.567 108.800 -0.673 0.000 2.612 258 G HA2 0.624 4.586 3.960 0.003 0.000 0.298 258 G HA3 0.624 4.586 3.960 0.003 0.000 0.298 258 G C -2.158 172.392 174.900 -0.583 0.000 1.336 258 G CA -0.736 44.043 45.100 -0.535 0.000 0.953 258 G HN 0.508 nan 8.290 nan 0.000 0.482 259 M N 2.594 121.990 119.600 -0.340 0.000 2.182 259 M HA 0.490 4.972 4.480 0.003 0.000 0.266 259 M C -1.729 174.512 176.300 -0.098 0.000 0.989 259 M CA -0.649 54.536 55.300 -0.191 0.000 1.003 259 M CB 1.711 34.259 32.600 -0.087 0.000 1.812 259 M HN 0.403 nan 8.290 nan 0.000 0.472 260 M N 5.684 125.235 119.600 -0.081 0.000 2.253 260 M HA 0.483 4.965 4.480 0.003 0.000 0.314 260 M C -0.362 175.917 176.300 -0.035 0.000 1.019 260 M CA -0.707 54.549 55.300 -0.073 0.000 0.932 260 M CB 1.858 34.417 32.600 -0.069 0.000 1.606 260 M HN 0.448 nan 8.290 nan 0.000 0.430 261 I N 6.523 127.041 120.570 -0.086 0.000 2.587 261 I HA 0.138 4.310 4.170 0.003 0.000 0.284 261 I C -1.736 174.281 176.117 -0.167 0.000 1.134 261 I CA -1.273 59.958 61.300 -0.115 0.000 1.410 261 I CB 0.146 38.021 38.000 -0.209 0.000 1.392 261 I HN 0.276 nan 8.210 nan 0.000 0.545 262 P HA 0.234 nan 4.420 nan 0.000 0.278 262 P C -0.645 176.459 177.300 -0.327 0.000 1.266 262 P CA -0.564 62.412 63.100 -0.207 0.000 0.807 262 P CB 1.052 32.524 31.700 -0.380 0.000 1.094 263 A N 0.969 123.644 122.820 -0.243 0.000 2.483 263 A HA 0.371 4.693 4.320 0.003 0.000 0.238 263 A C -0.262 177.290 177.584 -0.053 0.000 1.070 263 A CA 0.180 52.084 52.037 -0.221 0.000 0.770 263 A CB -0.751 18.196 19.000 -0.089 0.000 1.008 263 A HN 0.334 nan 8.150 nan 0.000 0.497 264 F N 0.915 120.855 119.950 -0.016 0.000 2.422 264 F HA 0.574 5.103 4.527 0.003 0.000 0.333 264 F C 0.728 176.636 175.800 0.180 0.000 1.095 264 F CA -0.720 57.312 58.000 0.054 0.000 1.038 264 F CB 1.646 40.729 39.000 0.139 0.000 1.156 264 F HN 0.557 nan 8.300 nan 0.000 0.483 265 K N 0.167 120.677 120.400 0.183 0.000 2.349 265 K HA 0.701 5.023 4.320 0.003 0.000 0.243 265 K C -0.086 176.180 176.600 -0.556 0.000 1.058 265 K CA -1.212 54.971 56.287 -0.172 0.000 0.871 265 K CB 1.775 34.199 32.500 -0.126 0.000 1.337 265 K HN 0.747 nan 8.250 nan 0.000 0.469 266 G N 0.438 108.689 108.800 -0.914 0.000 2.527 266 G HA2 0.331 4.293 3.960 0.003 0.000 0.248 266 G HA3 0.331 4.293 3.960 0.003 0.000 0.248 266 G C 0.034 174.752 174.900 -0.303 0.000 1.231 266 G CA -0.549 44.174 45.100 -0.628 0.000 0.838 266 G HN 0.370 nan 8.290 nan 0.000 0.570 267 V N 0.492 120.281 119.914 -0.208 0.000 2.843 267 V HA 0.226 4.348 4.120 0.003 0.000 0.305 267 V C -1.331 174.696 176.094 -0.112 0.000 1.065 267 V CA -1.145 61.073 62.300 -0.137 0.000 1.116 267 V CB 1.256 33.014 31.823 -0.109 0.000 0.968 267 V HN 0.499 nan 8.190 nan 0.000 0.487 268 P HA -0.094 nan 4.420 nan 0.000 0.215 268 P C 1.641 178.909 177.300 -0.053 0.000 1.153 268 P CA 2.345 65.408 63.100 -0.062 0.000 0.853 268 P CB -0.001 31.674 31.700 -0.043 0.000 0.788 269 A N -0.965 121.824 122.820 -0.052 0.000 2.019 269 A HA -0.128 4.194 4.320 0.003 0.000 0.219 269 A C 2.248 179.805 177.584 -0.045 0.000 1.164 269 A CA 1.683 53.694 52.037 -0.043 0.000 0.644 269 A CB -1.457 17.517 19.000 -0.043 0.000 0.805 269 A HN 0.077 nan 8.150 nan 0.000 0.449 270 V N -0.929 118.950 119.914 -0.058 0.000 2.426 270 V HA -0.025 4.097 4.120 0.003 0.000 0.242 270 V C 2.941 179.006 176.094 -0.049 0.000 1.036 270 V CA 1.344 63.612 62.300 -0.054 0.000 1.044 270 V CB -0.900 30.884 31.823 -0.066 0.000 0.688 270 V HN 0.539 nan 8.190 nan 0.000 0.462 271 A N 0.732 123.507 122.820 -0.075 0.000 2.024 271 A HA -0.099 4.223 4.320 0.003 0.000 0.220 271 A C 2.221 179.785 177.584 -0.033 0.000 1.164 271 A CA 1.809 53.805 52.037 -0.070 0.000 0.643 271 A CB -0.964 17.975 19.000 -0.101 0.000 0.806 271 A HN 0.559 nan 8.150 nan 0.000 0.451 272 G N -0.931 107.851 108.800 -0.029 0.000 2.744 272 G HA2 0.247 4.209 3.960 0.003 0.000 0.211 272 G HA3 0.247 4.209 3.960 0.003 0.000 0.211 272 G C 0.423 175.324 174.900 0.002 0.000 1.143 272 G CA 0.491 45.583 45.100 -0.014 0.000 0.788 272 G HN 0.270 nan 8.290 nan 0.000 0.534 273 V N 1.473 121.392 119.914 0.008 0.000 2.415 273 V HA 0.103 4.225 4.120 0.003 0.000 0.267 273 V C 0.570 176.705 176.094 0.068 0.000 1.042 273 V CA -0.833 61.487 62.300 0.033 0.000 1.000 273 V CB 0.970 32.813 31.823 0.034 0.000 1.015 273 V HN 0.428 nan 8.190 nan 0.000 0.478 274 E N 4.188 124.432 120.200 0.074 0.000 2.585 274 E HA 0.193 4.545 4.350 0.003 0.000 0.252 274 E C 1.327 177.991 176.600 0.105 0.000 0.981 274 E CA 0.882 57.328 56.400 0.076 0.000 0.943 274 E CB 0.098 29.838 29.700 0.067 0.000 0.923 274 E HN 1.040 nan 8.360 nan 0.000 0.486 275 G N 3.757 112.596 108.800 0.064 0.000 2.179 275 G HA2 -0.304 3.658 3.960 0.003 0.000 0.260 275 G HA3 -0.304 3.658 3.960 0.003 0.000 0.260 275 G C 0.552 175.482 174.900 0.050 0.000 0.977 275 G CA 0.400 45.524 45.100 0.040 0.000 0.641 275 G HN 0.575 nan 8.290 nan 0.000 0.533 276 L N 0.130 121.412 121.223 0.098 0.000 2.209 276 L HA 0.445 4.787 4.340 0.003 0.000 0.207 276 L C 1.439 178.350 176.870 0.068 0.000 1.094 276 L CA 1.522 56.428 54.840 0.110 0.000 0.790 276 L CB 0.077 42.220 42.059 0.140 0.000 0.932 276 L HN 0.430 nan 8.230 nan 0.000 0.447 277 C N -0.252 119.080 119.300 0.053 0.000 2.719 277 C HA 0.509 4.971 4.460 0.003 0.000 0.327 277 C C 0.193 175.219 174.990 0.061 0.000 1.238 277 C CA -1.223 57.828 59.018 0.056 0.000 1.727 277 C CB 1.251 29.005 27.740 0.024 0.000 2.256 277 C HN 0.576 nan 8.230 nan 0.000 0.489 278 N N 1.186 119.943 118.700 0.095 0.000 2.327 278 N HA 0.249 4.991 4.740 0.003 0.000 0.257 278 N C -2.249 173.310 175.510 0.082 0.000 1.281 278 N CA -1.256 51.851 53.050 0.095 0.000 0.942 278 N CB -0.654 37.911 38.487 0.129 0.000 1.199 278 N HN 0.265 nan 8.380 nan 0.000 0.532 279 P HA 0.084 nan 4.420 nan 0.000 0.226 279 P C 1.055 178.388 177.300 0.056 0.000 1.153 279 P CA 1.188 64.320 63.100 0.053 0.000 0.777 279 P CB -0.144 31.584 31.700 0.048 0.000 0.794 280 G N -0.927 107.946 108.800 0.122 0.000 2.744 280 G HA2 0.190 4.152 3.960 0.003 0.000 0.211 280 G HA3 0.190 4.152 3.960 0.003 0.000 0.211 280 G C 1.126 175.935 174.900 -0.152 0.000 1.143 280 G CA 0.449 45.624 45.100 0.125 0.000 0.788 280 G HN 0.403 nan 8.290 nan 0.000 0.534 281 G N -1.256 107.467 108.800 -0.129 0.000 2.132 281 G HA2 -0.239 3.723 3.960 0.003 0.000 0.234 281 G HA3 -0.239 3.723 3.960 0.003 0.000 0.234 281 G C 0.041 174.718 174.900 -0.372 0.000 0.989 281 G CA -0.221 44.723 45.100 -0.259 0.000 0.676 281 G HN 0.279 nan 8.290 nan 0.000 0.522 282 F N 0.445 120.411 119.950 0.027 0.000 2.394 282 F HA 0.558 5.087 4.527 0.003 0.000 0.340 282 F C 1.015 176.833 175.800 0.029 0.000 1.105 282 F CA -0.937 57.082 58.000 0.031 0.000 1.124 282 F CB 1.672 40.698 39.000 0.043 0.000 1.145 282 F HN -0.032 nan 8.300 nan 0.000 0.505 283 V N 5.136 125.163 119.914 0.189 0.000 2.529 283 V HA -0.013 4.109 4.120 0.003 0.000 0.292 283 V C 0.281 176.444 176.094 0.115 0.000 1.028 283 V CA -0.375 61.995 62.300 0.118 0.000 1.074 283 V CB 0.365 32.243 31.823 0.091 0.000 0.958 283 V HN 0.478 nan 8.190 nan 0.000 0.481 284 L N 6.987 128.260 121.223 0.083 0.000 2.325 284 L HA 0.400 4.742 4.340 0.003 0.000 0.284 284 L C 0.012 176.903 176.870 0.035 0.000 1.089 284 L CA -0.019 54.857 54.840 0.060 0.000 0.836 284 L CB 0.835 42.920 42.059 0.043 0.000 1.184 284 L HN 0.662 nan 8.230 nan 0.000 0.444 285 V N -0.586 119.349 119.914 0.035 0.000 2.919 285 V HA 0.649 4.771 4.120 0.003 0.000 0.316 285 V C -0.370 175.732 176.094 0.013 0.000 1.077 285 V CA -1.023 61.285 62.300 0.014 0.000 0.977 285 V CB 1.950 33.792 31.823 0.032 0.000 1.039 285 V HN 0.669 nan 8.190 nan 0.000 0.441 286 D N 1.316 121.720 120.400 0.006 0.000 2.447 286 D HA 0.111 4.753 4.640 0.003 0.000 0.265 286 D C 1.001 177.295 176.300 -0.009 0.000 1.250 286 D CA 0.128 54.138 54.000 0.017 0.000 1.046 286 D CB 0.374 41.212 40.800 0.064 0.000 1.095 286 D HN 0.867 nan 8.370 nan 0.000 0.555 287 E N -1.318 118.819 120.200 -0.104 0.000 2.472 287 E HA -0.209 4.143 4.350 0.003 0.000 0.200 287 E C 0.512 176.949 176.600 -0.272 0.000 1.046 287 E CA 0.765 57.040 56.400 -0.209 0.000 0.871 287 E CB -0.403 29.124 29.700 -0.287 0.000 0.806 287 E HN 0.474 nan 8.360 nan 0.000 0.533 288 H N 0.441 119.557 119.070 0.077 0.000 2.517 288 H HA 0.156 4.714 4.556 0.003 0.000 0.282 288 H C 0.208 175.656 175.328 0.201 0.000 1.023 288 H CA 0.411 56.540 56.048 0.134 0.000 1.169 288 H CB 0.632 30.486 29.762 0.155 0.000 1.454 288 H HN 0.171 nan 8.280 nan 0.000 0.556 289 Q N -0.547 119.369 119.800 0.193 0.000 2.374 289 Q HA -0.214 4.127 4.340 0.003 0.000 0.218 289 Q C 0.501 176.542 176.000 0.068 0.000 0.691 289 Q CA 0.634 56.555 55.803 0.197 0.000 1.340 289 Q CB -1.551 27.366 28.738 0.297 0.000 1.498 289 Q HN 0.523 nan 8.270 nan 0.000 0.739 290 R N 1.584 121.972 120.500 -0.187 0.000 2.308 290 R HA 0.360 4.702 4.340 0.003 0.000 0.305 290 R C 0.205 176.327 176.300 -0.297 0.000 1.053 290 R CA 0.438 56.114 56.100 -0.706 0.000 0.957 290 R CB 0.892 30.768 30.300 -0.706 0.000 1.022 290 R HN 0.156 nan 8.270 nan 0.000 0.461 291 S N 2.954 118.500 115.700 -0.257 0.000 2.558 291 S HA -0.022 4.450 4.470 0.003 0.000 0.293 291 S C 0.890 175.439 174.600 -0.085 0.000 1.292 291 S CA 0.125 58.274 58.200 -0.084 0.000 1.063 291 S CB 0.722 63.928 63.200 0.011 0.000 0.831 291 S HN 0.730 nan 8.310 nan 0.000 0.499 292 K N 3.168 123.536 120.400 -0.053 0.000 2.365 292 K HA -0.050 4.272 4.320 0.003 0.000 0.199 292 K C 1.836 178.373 176.600 -0.106 0.000 1.045 292 K CA 1.003 57.254 56.287 -0.061 0.000 0.962 292 K CB -0.015 32.463 32.500 -0.036 0.000 0.759 292 K HN 0.675 nan 8.250 nan 0.000 0.469 293 K N -0.275 120.036 120.400 -0.150 0.000 2.244 293 K HA 0.031 4.353 4.320 0.003 0.000 0.200 293 K C -0.282 176.013 176.600 -0.509 0.000 1.052 293 K CA 0.318 56.392 56.287 -0.354 0.000 0.980 293 K CB 0.453 32.668 32.500 -0.475 0.000 0.838 293 K HN -0.079 nan 8.250 nan 0.000 0.481 294 Y N -0.048 120.234 120.300 -0.029 0.000 2.328 294 Y HA 0.369 4.920 4.550 0.003 0.000 0.333 294 Y C 0.669 176.540 175.900 -0.048 0.000 0.958 294 Y CA -0.798 57.289 58.100 -0.022 0.000 1.167 294 Y CB 1.927 40.391 38.460 0.006 0.000 1.151 294 Y HN 0.062 nan 8.280 nan 0.000 0.470 295 A N 2.614 125.489 122.820 0.092 0.000 2.019 295 A HA -0.229 4.093 4.320 0.003 0.000 0.219 295 A C 1.427 179.077 177.584 0.109 0.000 1.164 295 A CA 1.840 53.904 52.037 0.045 0.000 0.644 295 A CB -0.643 18.392 19.000 0.058 0.000 0.805 295 A HN 0.956 nan 8.150 nan 0.000 0.449 296 N N -1.219 117.549 118.700 0.113 0.000 2.235 296 N HA 0.285 5.027 4.740 0.003 0.000 0.209 296 N C -0.284 175.390 175.510 0.274 0.000 1.122 296 N CA -0.253 52.855 53.050 0.096 0.000 0.845 296 N CB 0.224 38.529 38.487 -0.303 0.000 1.004 296 N HN 0.384 nan 8.380 nan 0.000 0.499 297 I N 1.186 121.876 120.570 0.199 0.000 2.378 297 I HA 0.361 4.533 4.170 0.003 0.000 0.291 297 I C -0.853 175.312 176.117 0.081 0.000 0.992 297 I CA -0.807 60.590 61.300 0.161 0.000 1.154 297 I CB 0.953 39.008 38.000 0.092 0.000 1.315 297 I HN -0.060 nan 8.210 nan 0.000 0.448 298 F N 3.996 123.993 119.950 0.077 0.000 2.613 298 F HA 0.866 5.395 4.527 0.004 0.000 0.342 298 F C 0.337 176.161 175.800 0.040 0.000 1.066 298 F CA -0.632 57.412 58.000 0.073 0.000 1.002 298 F CB 1.903 40.947 39.000 0.073 0.000 1.319 298 F HN 0.428 nan 8.300 nan 0.000 0.495 299 A N 0.602 123.565 122.820 0.239 0.000 2.604 299 A HA 0.910 5.232 4.320 0.003 0.000 0.295 299 A C -1.878 175.787 177.584 0.134 0.000 1.067 299 A CA -0.346 51.777 52.037 0.144 0.000 0.683 299 A CB 1.386 20.445 19.000 0.099 0.000 1.281 299 A HN 1.285 nan 8.150 nan 0.000 0.407 300 A N -0.063 122.817 122.820 0.099 0.000 2.594 300 A HA 1.057 5.379 4.320 0.003 0.000 0.295 300 A C 0.370 177.994 177.584 0.066 0.000 1.071 300 A CA 0.365 52.451 52.037 0.082 0.000 0.685 300 A CB 0.779 19.825 19.000 0.076 0.000 1.285 300 A HN 2.992 nan 8.150 nan 0.000 0.405 301 G N -0.258 108.574 108.800 0.053 0.000 2.548 301 G HA2 -0.029 3.933 3.960 0.003 0.000 0.208 301 G HA3 -0.029 3.933 3.960 0.003 0.000 0.208 301 G C 0.687 175.624 174.900 0.063 0.000 1.308 301 G CA -0.080 45.045 45.100 0.042 0.000 0.924 301 G HN 1.265 nan 8.290 nan 0.000 0.540 302 I N 1.506 122.111 120.570 0.058 0.000 2.423 302 I HA -0.177 3.995 4.170 0.003 0.000 0.254 302 I C 3.154 179.413 176.117 0.238 0.000 1.151 302 I CA 1.957 63.325 61.300 0.114 0.000 1.421 302 I CB -0.467 37.568 38.000 0.058 0.000 1.079 302 I HN 0.745 nan 8.210 nan 0.000 0.431 303 A N 1.225 124.151 122.820 0.177 0.000 2.076 303 A HA -0.107 4.215 4.320 0.003 0.000 0.220 303 A C 1.324 179.092 177.584 0.308 0.000 1.160 303 A CA 0.731 52.896 52.037 0.215 0.000 0.653 303 A CB -0.920 18.129 19.000 0.082 0.000 0.801 303 A HN 0.572 nan 8.150 nan 0.000 0.455 304 I N -3.336 117.367 120.570 0.223 0.000 2.662 304 I HA 0.610 4.782 4.170 0.003 0.000 0.291 304 I C 0.257 176.480 176.117 0.175 0.000 1.046 304 I CA -0.721 60.691 61.300 0.187 0.000 1.361 304 I CB 1.222 39.291 38.000 0.116 0.000 1.429 304 I HN 0.088 nan 8.210 nan 0.000 0.558 305 A N 7.074 129.990 122.820 0.159 0.000 2.362 305 A HA 0.660 4.982 4.320 0.003 0.000 0.276 305 A C -0.271 177.323 177.584 0.016 0.000 1.153 305 A CA -0.386 51.695 52.037 0.073 0.000 0.813 305 A CB -0.100 18.979 19.000 0.131 0.000 1.081 305 A HN 0.706 nan 8.150 nan 0.000 0.507 306 I N 4.238 124.780 120.570 -0.048 0.000 2.439 306 I HA 0.274 4.446 4.170 0.003 0.000 0.285 306 I C -2.171 173.925 176.117 -0.034 0.000 1.021 306 I CA -1.882 59.420 61.300 0.004 0.000 1.091 306 I CB 1.928 39.978 38.000 0.084 0.000 1.242 306 I HN 0.499 nan 8.210 nan 0.000 0.439 307 P HA 0.199 nan 4.420 nan 0.000 0.267 307 P C -2.475 174.788 177.300 -0.062 0.000 1.200 307 P CA -0.719 62.359 63.100 -0.037 0.000 0.772 307 P CB -0.361 31.322 31.700 -0.030 0.000 0.855 308 P HA 0.043 nan 4.420 nan 0.000 0.274 308 P C 0.409 177.661 177.300 -0.080 0.000 1.231 308 P CA -0.240 62.824 63.100 -0.061 0.000 0.790 308 P CB 0.474 32.155 31.700 -0.032 0.000 0.951 309 V N -2.444 117.407 119.914 -0.104 0.000 3.605 309 V HA 0.341 4.463 4.120 0.003 0.000 0.284 309 V C 0.485 176.536 176.094 -0.071 0.000 1.386 309 V CA 0.471 62.705 62.300 -0.111 0.000 1.053 309 V CB -0.502 31.212 31.823 -0.181 0.000 0.857 309 V HN 0.531 nan 8.190 nan 0.000 0.436 310 E N -0.174 119.999 120.200 -0.045 0.000 2.383 310 E HA 0.502 4.854 4.350 0.003 0.000 0.275 310 E C -1.380 175.216 176.600 -0.007 0.000 0.918 310 E CA -0.439 55.952 56.400 -0.015 0.000 0.764 310 E CB 2.629 32.339 29.700 0.016 0.000 1.252 310 E HN 0.142 nan 8.360 nan 0.000 0.449 311 T N 2.034 116.586 114.554 -0.004 0.000 2.934 311 T HA 0.300 4.651 4.350 0.003 0.000 0.328 311 T C -0.606 174.086 174.700 -0.013 0.000 1.068 311 T CA -0.413 61.682 62.100 -0.008 0.000 1.018 311 T CB 0.150 69.013 68.868 -0.007 0.000 1.009 311 T HN 0.511 nan 8.240 nan 0.000 0.471 312 T N 3.924 118.460 114.554 -0.030 0.000 2.882 312 T HA 0.406 4.758 4.350 0.003 0.000 0.287 312 T C -1.479 173.193 174.700 -0.048 0.000 1.014 312 T CA -1.514 60.549 62.100 -0.062 0.000 1.049 312 T CB 0.860 69.636 68.868 -0.155 0.000 1.001 312 T HN 0.206 nan 8.240 nan 0.000 0.525 313 P HA -0.047 nan 4.420 nan 0.000 0.216 313 P C 0.106 177.390 177.300 -0.027 0.000 1.157 313 P CA 0.634 63.718 63.100 -0.028 0.000 0.880 313 P CB -0.046 31.640 31.700 -0.024 0.000 0.791 314 V N 0.438 120.327 119.914 -0.041 0.000 2.427 314 V HA 0.260 4.382 4.120 0.003 0.000 0.286 314 V C -2.266 173.811 176.094 -0.029 0.000 1.034 314 V CA -2.294 59.989 62.300 -0.028 0.000 0.893 314 V CB 1.029 32.837 31.823 -0.025 0.000 0.982 314 V HN -0.091 nan 8.190 nan 0.000 0.452 315 P HA 0.072 nan 4.420 nan 0.000 0.260 315 P C -0.167 177.147 177.300 0.023 0.000 1.172 315 P CA 0.628 63.730 63.100 0.003 0.000 0.760 315 P CB 0.128 31.833 31.700 0.009 0.000 0.773 316 T N 0.494 115.069 114.554 0.035 0.000 2.896 316 T HA 0.796 5.148 4.350 0.003 0.000 0.297 316 T C -0.215 174.553 174.700 0.113 0.000 1.108 316 T CA -0.929 61.246 62.100 0.126 0.000 1.004 316 T CB 2.133 71.060 68.868 0.098 0.000 1.159 316 T HN 0.311 nan 8.240 nan 0.000 0.499 317 G N -0.388 108.511 108.800 0.164 0.000 2.537 317 G HA2 0.726 4.688 3.960 0.003 0.000 0.308 317 G HA3 0.726 4.688 3.960 0.003 0.000 0.308 317 G C -0.744 174.268 174.900 0.186 0.000 1.237 317 G CA -0.797 44.362 45.100 0.099 0.000 0.968 317 G HN 1.102 nan 8.290 nan 0.000 0.481 318 A N 1.520 124.425 122.820 0.142 0.000 2.309 318 A HA 0.790 5.112 4.320 0.003 0.000 0.298 318 A C -1.994 175.754 177.584 0.272 0.000 1.165 318 A CA -1.282 50.893 52.037 0.230 0.000 0.821 318 A CB 0.558 19.669 19.000 0.186 0.000 1.102 318 A HN 0.506 nan 8.150 nan 0.000 0.500 319 P HA 0.272 nan 4.420 nan 0.000 0.275 319 P C -1.089 176.351 177.300 0.233 0.000 1.228 319 P CA -0.158 63.103 63.100 0.268 0.000 0.786 319 P CB 0.761 32.647 31.700 0.310 0.000 0.927 320 K N 1.213 121.708 120.400 0.157 0.000 2.265 320 K HA 0.485 4.806 4.320 0.003 0.000 0.267 320 K C 0.423 177.042 176.600 0.032 0.000 0.994 320 K CA -0.477 55.852 56.287 0.070 0.000 0.860 320 K CB 1.335 33.879 32.500 0.073 0.000 1.099 320 K HN 0.494 nan 8.250 nan 0.000 0.448 321 T N -1.858 112.671 114.554 -0.041 0.000 2.910 321 T HA 0.375 4.727 4.350 0.003 0.000 0.287 321 T C 1.263 175.928 174.700 -0.058 0.000 1.050 321 T CA -0.731 61.346 62.100 -0.038 0.000 1.011 321 T CB 1.606 70.457 68.868 -0.028 0.000 1.195 321 T HN 0.465 nan 8.240 nan 0.000 0.540 322 G N -0.603 108.171 108.800 -0.044 0.000 2.421 322 G HA2 -0.191 3.771 3.960 0.003 0.000 0.216 322 G HA3 -0.191 3.771 3.960 0.003 0.000 0.216 322 G C 1.157 176.054 174.900 -0.004 0.000 1.171 322 G CA 0.924 46.017 45.100 -0.013 0.000 0.775 322 G HN 0.805 nan 8.290 nan 0.000 0.543 323 Y N 0.522 120.721 120.300 -0.168 0.000 2.200 323 Y HA 0.004 4.556 4.550 0.003 0.000 0.290 323 Y C 2.750 178.504 175.900 -0.242 0.000 1.137 323 Y CA 2.036 59.943 58.100 -0.323 0.000 1.163 323 Y CB -0.159 38.057 38.460 -0.406 0.000 0.988 323 Y HN 0.190 nan 8.280 nan 0.000 0.518 324 M N -0.431 119.038 119.600 -0.219 0.000 2.159 324 M HA -0.189 4.293 4.480 0.003 0.000 0.263 324 M C 1.953 178.119 176.300 -0.224 0.000 1.063 324 M CA 1.846 56.982 55.300 -0.274 0.000 1.110 324 M CB -0.282 32.161 32.600 -0.262 0.000 1.374 324 M HN 0.424 nan 8.290 nan 0.000 0.411 325 I N 0.149 120.631 120.570 -0.147 0.000 2.163 325 I HA -0.298 3.874 4.170 0.003 0.000 0.243 325 I C 2.362 178.438 176.117 -0.069 0.000 1.085 325 I CA 1.533 62.789 61.300 -0.073 0.000 1.347 325 I CB -0.523 37.460 38.000 -0.027 0.000 1.044 325 I HN 0.343 nan 8.210 nan 0.000 0.408 326 E N 0.740 120.878 120.200 -0.102 0.000 2.110 326 E HA -0.229 4.123 4.350 0.003 0.000 0.193 326 E C 2.208 178.740 176.600 -0.112 0.000 0.988 326 E CA 1.740 58.111 56.400 -0.049 0.000 0.804 326 E CB -0.266 29.434 29.700 -0.000 0.000 0.745 326 E HN 0.275 nan 8.360 nan 0.000 0.458 327 S N -0.944 114.584 115.700 -0.287 0.000 2.382 327 S HA -0.149 4.323 4.470 0.003 0.000 0.228 327 S C 1.941 176.481 174.600 -0.101 0.000 1.027 327 S CA 1.531 59.581 58.200 -0.250 0.000 0.991 327 S CB -0.232 62.732 63.200 -0.394 0.000 0.823 327 S HN 0.355 nan 8.310 nan 0.000 0.469 328 M N 0.344 119.901 119.600 -0.072 0.000 2.132 328 M HA -0.068 4.414 4.480 0.003 0.000 0.263 328 M C 2.155 178.476 176.300 0.036 0.000 1.065 328 M CA 1.282 56.583 55.300 0.001 0.000 1.122 328 M CB -0.572 32.038 32.600 0.016 0.000 1.365 328 M HN 0.212 nan 8.290 nan 0.000 0.411 329 V N -0.447 119.485 119.914 0.030 0.000 2.287 329 V HA -0.281 3.841 4.120 0.003 0.000 0.248 329 V C 2.504 178.628 176.094 0.049 0.000 1.053 329 V CA 2.239 64.571 62.300 0.053 0.000 1.027 329 V CB -0.766 31.104 31.823 0.077 0.000 0.646 329 V HN 0.515 nan 8.190 nan 0.000 0.447 330 S N -0.451 115.276 115.700 0.045 0.000 2.368 330 S HA -0.198 4.274 4.470 0.003 0.000 0.225 330 S C 2.122 176.755 174.600 0.054 0.000 1.030 330 S CA 1.681 59.911 58.200 0.051 0.000 0.999 330 S CB -0.340 62.883 63.200 0.038 0.000 0.844 330 S HN 0.625 nan 8.310 nan 0.000 0.459 331 A N 1.314 124.163 122.820 0.049 0.000 1.902 331 A HA 0.202 4.524 4.320 0.003 0.000 0.217 331 A C 2.469 180.122 177.584 0.115 0.000 1.181 331 A CA 1.853 53.942 52.037 0.085 0.000 0.623 331 A CB -1.406 17.647 19.000 0.089 0.000 0.818 331 A HN 0.737 nan 8.150 nan 0.000 0.443 332 A N -0.512 122.361 122.820 0.087 0.000 1.883 332 A HA -0.041 4.281 4.320 0.003 0.000 0.217 332 A C 2.252 179.696 177.584 -0.233 0.000 1.186 332 A CA 1.942 53.979 52.037 -0.001 0.000 0.624 332 A CB -1.011 18.024 19.000 0.058 0.000 0.822 332 A HN 0.404 nan 8.150 nan 0.000 0.444 333 V N -0.567 119.278 119.914 -0.115 0.000 2.295 333 V HA -0.293 3.829 4.120 0.003 0.000 0.246 333 V C 2.461 178.469 176.094 -0.143 0.000 1.049 333 V CA 2.527 64.739 62.300 -0.147 0.000 1.024 333 V CB -1.060 30.731 31.823 -0.053 0.000 0.648 333 V HN 0.861 nan 8.190 nan 0.000 0.447 334 H N 0.747 119.746 119.070 -0.118 0.000 2.319 334 H HA -0.180 4.377 4.556 0.003 0.000 0.299 334 H C 2.179 177.435 175.328 -0.120 0.000 1.092 334 H CA 2.518 58.513 56.048 -0.088 0.000 1.302 334 H CB -0.145 29.601 29.762 -0.026 0.000 1.373 334 H HN 0.551 nan 8.280 nan 0.000 0.497 335 N N -0.655 118.049 118.700 0.006 0.000 2.270 335 N HA -0.046 4.696 4.740 0.003 0.000 0.181 335 N C 1.707 177.064 175.510 -0.254 0.000 1.016 335 N CA 0.977 54.020 53.050 -0.012 0.000 0.870 335 N CB 0.155 38.776 38.487 0.224 0.000 0.979 335 N HN 0.328 nan 8.380 nan 0.000 0.431 336 I N 1.317 121.528 120.570 -0.599 0.000 2.252 336 I HA -0.241 3.931 4.170 0.003 0.000 0.245 336 I C 2.449 178.223 176.117 -0.572 0.000 1.102 336 I CA 1.015 61.843 61.300 -0.787 0.000 1.385 336 I CB -0.118 37.317 38.000 -0.942 0.000 1.064 336 I HN 0.095 nan 8.210 nan 0.000 0.414 337 K N 1.358 121.493 120.400 -0.441 0.000 2.063 337 K HA -0.227 4.095 4.320 0.003 0.000 0.208 337 K C 2.165 178.587 176.600 -0.298 0.000 1.048 337 K CA 1.624 57.694 56.287 -0.363 0.000 0.928 337 K CB -0.123 32.186 32.500 -0.319 0.000 0.713 337 K HN 0.315 nan 8.250 nan 0.000 0.442 338 A N 1.164 123.808 122.820 -0.292 0.000 1.933 338 A HA -0.188 4.134 4.320 0.003 0.000 0.218 338 A C 1.655 179.178 177.584 -0.100 0.000 1.175 338 A CA 2.035 53.959 52.037 -0.188 0.000 0.628 338 A CB -0.596 18.317 19.000 -0.145 0.000 0.814 338 A HN 0.404 nan 8.150 nan 0.000 0.444 339 D N -0.023 120.317 120.400 -0.100 0.000 2.097 339 D HA -0.099 4.543 4.640 0.003 0.000 0.195 339 D C 1.579 177.883 176.300 0.006 0.000 0.989 339 D CA 0.941 54.945 54.000 0.008 0.000 0.827 339 D CB -0.265 40.593 40.800 0.097 0.000 0.966 339 D HN 0.399 nan 8.370 nan 0.000 0.456 340 L N 0.181 121.333 121.223 -0.118 0.000 2.633 340 L HA -0.033 4.308 4.340 0.003 0.000 0.235 340 L C 0.731 177.590 176.870 -0.018 0.000 1.163 340 L CA 0.933 55.732 54.840 -0.068 0.000 0.859 340 L CB -0.140 41.767 42.059 -0.253 0.000 0.973 340 L HN 0.068 nan 8.230 nan 0.000 0.451 341 E N -1.684 118.499 120.200 -0.028 0.000 2.789 341 E HA 0.205 4.557 4.350 0.003 0.000 0.217 341 E C 1.104 177.705 176.600 0.002 0.000 0.970 341 E CA 0.433 56.826 56.400 -0.012 0.000 1.201 341 E CB 1.188 30.861 29.700 -0.044 0.000 1.069 341 E HN 0.314 nan 8.360 nan 0.000 0.499 342 G N 1.746 110.557 108.800 0.017 0.000 2.611 342 G HA2 -0.274 3.688 3.960 0.003 0.000 0.208 342 G HA3 -0.274 3.688 3.960 0.003 0.000 0.208 342 G C 0.390 175.303 174.900 0.023 0.000 1.201 342 G CA -0.313 44.803 45.100 0.026 0.000 0.739 342 G HN 0.140 nan 8.290 nan 0.000 0.528 343 R N 1.144 121.648 120.500 0.008 0.000 2.774 343 R HA 0.584 4.926 4.340 0.003 0.000 0.269 343 R C 0.520 176.828 176.300 0.014 0.000 1.068 343 R CA 0.154 56.260 56.100 0.010 0.000 1.180 343 R CB 0.426 30.728 30.300 0.004 0.000 1.077 343 R HN 0.338 nan 8.270 nan 0.000 0.513 344 K N 0.997 121.403 120.400 0.010 0.000 2.253 344 K HA 0.238 4.560 4.320 0.003 0.000 0.277 344 K C -0.173 176.414 176.600 -0.022 0.000 1.053 344 K CA -0.300 55.984 56.287 -0.005 0.000 0.892 344 K CB 0.925 33.405 32.500 -0.034 0.000 1.102 344 K HN 0.798 nan 8.250 nan 0.000 0.469 345 G N 2.875 111.681 108.800 0.011 0.000 2.391 345 G HA2 -0.060 3.902 3.960 0.003 0.000 0.234 345 G HA3 -0.060 3.902 3.960 0.003 0.000 0.234 345 G C 0.274 175.177 174.900 0.004 0.000 1.284 345 G CA -0.188 44.969 45.100 0.095 0.000 0.873 345 G HN 0.744 nan 8.290 nan 0.000 0.549 346 E N 0.195 120.466 120.200 0.118 0.000 2.498 346 E HA 0.010 4.362 4.350 0.003 0.000 0.203 346 E C 1.093 177.869 176.600 0.294 0.000 1.013 346 E CA -0.054 56.440 56.400 0.157 0.000 0.927 346 E CB 0.390 30.165 29.700 0.126 0.000 1.012 346 E HN 0.737 nan 8.360 nan 0.000 0.482 347 Q N 1.537 121.455 119.800 0.197 0.000 2.332 347 Q HA 0.111 4.453 4.340 0.003 0.000 0.263 347 Q C 0.022 176.122 176.000 0.167 0.000 0.979 347 Q CA 0.196 56.040 55.803 0.067 0.000 0.885 347 Q CB 0.687 29.328 28.738 -0.162 0.000 1.218 347 Q HN 0.065 nan 8.270 nan 0.000 0.405 348 T N 0.151 114.732 114.554 0.046 0.000 2.910 348 T HA 0.375 4.727 4.350 0.003 0.000 0.287 348 T C 0.844 175.540 174.700 -0.006 0.000 1.050 348 T CA -0.571 61.523 62.100 -0.011 0.000 1.011 348 T CB 0.837 69.655 68.868 -0.083 0.000 1.195 348 T HN 0.815 nan 8.240 nan 0.000 0.540 349 M N 0.114 119.708 119.600 -0.010 0.000 2.562 349 M HA 0.444 4.926 4.480 0.003 0.000 0.257 349 M C 1.140 177.425 176.300 -0.024 0.000 1.099 349 M CA 0.862 56.147 55.300 -0.025 0.000 1.099 349 M CB -0.963 31.625 32.600 -0.021 0.000 1.427 349 M HN 1.243 nan 8.290 nan 0.000 0.489 350 G N 0.713 109.513 108.800 -0.000 0.000 2.568 350 G HA2 -0.203 3.759 3.960 0.003 0.000 0.222 350 G HA3 -0.203 3.759 3.960 0.003 0.000 0.222 350 G C -0.568 174.368 174.900 0.060 0.000 1.321 350 G CA -0.307 44.808 45.100 0.025 0.000 0.893 350 G HN 0.430 nan 8.290 nan 0.000 0.569 351 T N 0.694 115.300 114.554 0.086 0.000 2.916 351 T HA 0.325 4.677 4.350 0.003 0.000 0.303 351 T C 0.299 175.105 174.700 0.177 0.000 1.025 351 T CA 0.847 63.026 62.100 0.132 0.000 1.142 351 T CB 0.676 69.620 68.868 0.125 0.000 0.947 351 T HN 0.702 nan 8.240 nan 0.000 0.544 352 W N 5.285 126.608 121.300 0.040 0.000 2.257 352 W HA 0.188 4.850 4.660 0.003 0.000 0.337 352 W C 0.431 176.994 176.519 0.073 0.000 1.321 352 W CA 0.026 57.400 57.345 0.048 0.000 1.267 352 W CB 0.316 29.795 29.460 0.032 0.000 1.187 352 W HN 0.759 nan 8.180 nan 0.000 0.565 353 N N 4.087 122.441 118.700 -0.576 0.000 2.591 353 N HA 0.688 5.430 4.740 0.003 0.000 0.263 353 N C -2.126 172.756 175.510 -1.046 0.000 1.308 353 N CA -0.978 51.765 53.050 -0.511 0.000 0.837 353 N CB 1.534 39.958 38.487 -0.105 0.000 1.548 353 N HN 0.512 nan 8.380 nan 0.000 0.493 354 A N 0.752 123.266 122.820 -0.511 0.000 2.343 354 A HA 0.663 4.985 4.320 0.003 0.000 0.308 354 A C -1.128 176.552 177.584 0.159 0.000 1.092 354 A CA -0.586 51.365 52.037 -0.144 0.000 0.751 354 A CB 1.274 20.381 19.000 0.178 0.000 1.203 354 A HN 0.412 nan 8.150 nan 0.000 0.452 355 V N 1.178 121.102 119.914 0.016 0.000 2.638 355 V HA 0.585 4.707 4.120 0.003 0.000 0.306 355 V C -0.616 175.316 176.094 -0.269 0.000 1.052 355 V CA -0.451 61.795 62.300 -0.089 0.000 0.885 355 V CB 1.481 33.291 31.823 -0.023 0.000 0.999 355 V HN 1.053 nan 8.190 nan 0.000 0.424 356 C N 4.534 123.456 119.300 -0.629 0.000 2.782 356 C HA 0.701 5.163 4.460 0.003 0.000 0.328 356 C C -0.943 173.784 174.990 -0.438 0.000 1.145 356 C CA -0.878 57.806 59.018 -0.556 0.000 1.358 356 C CB 1.450 28.618 27.740 -0.953 0.000 1.841 356 C HN 0.797 nan 8.230 nan 0.000 0.477 357 F N 2.217 121.951 119.950 -0.361 0.000 2.518 357 F HA 0.669 5.198 4.527 0.003 0.000 0.323 357 F C 0.333 176.027 175.800 -0.177 0.000 1.129 357 F CA -0.387 57.434 58.000 -0.297 0.000 0.920 357 F CB 1.534 40.371 39.000 -0.272 0.000 1.160 357 F HN 0.689 nan 8.300 nan 0.000 0.440 358 A N 2.761 125.562 122.820 -0.033 0.000 2.335 358 A HA 0.473 4.795 4.320 0.003 0.000 0.304 358 A C -1.490 176.159 177.584 0.109 0.000 1.118 358 A CA -0.646 51.437 52.037 0.077 0.000 0.757 358 A CB 0.959 20.037 19.000 0.131 0.000 1.188 358 A HN 0.597 nan 8.150 nan 0.000 0.460 359 D N 2.975 123.488 120.400 0.187 0.000 2.277 359 D HA 0.349 4.990 4.640 0.003 0.000 0.249 359 D C 0.770 177.447 176.300 0.630 0.000 1.134 359 D CA -0.349 53.837 54.000 0.310 0.000 0.863 359 D CB 0.883 41.782 40.800 0.164 0.000 1.143 359 D HN 0.366 nan 8.370 nan 0.000 0.458 360 M N 1.933 121.806 119.600 0.455 0.000 2.510 360 M HA 0.219 4.701 4.480 0.003 0.000 0.256 360 M C 1.284 177.870 176.300 0.477 0.000 1.132 360 M CA 0.385 55.959 55.300 0.458 0.000 1.105 360 M CB 0.256 33.048 32.600 0.320 0.000 1.375 360 M HN 0.668 nan 8.290 nan 0.000 0.477 361 G N 0.718 109.750 108.800 0.386 0.000 4.142 361 G HA2 -0.149 3.813 3.960 0.003 0.000 0.131 361 G HA3 -0.149 3.813 3.960 0.003 0.000 0.131 361 G C -0.049 174.699 174.900 -0.253 0.000 2.153 361 G CA 0.237 45.389 45.100 0.086 0.000 0.993 361 G HN 0.401 nan 8.290 nan 0.000 0.294 362 D N 0.553 120.784 120.400 -0.282 0.000 2.479 362 D HA 0.275 4.917 4.640 0.003 0.000 0.216 362 D C 1.128 177.287 176.300 -0.235 0.000 1.110 362 D CA 0.195 53.928 54.000 -0.445 0.000 0.841 362 D CB 0.547 41.240 40.800 -0.179 0.000 1.040 362 D HN 0.720 nan 8.370 nan 0.000 0.505 363 R N -0.486 119.928 120.500 -0.145 0.000 2.781 363 R HA 0.822 5.164 4.340 0.003 0.000 0.269 363 R C -0.580 175.556 176.300 -0.273 0.000 1.025 363 R CA -1.277 54.692 56.100 -0.218 0.000 0.914 363 R CB 1.234 31.327 30.300 -0.346 0.000 1.236 363 R HN -0.023 nan 8.270 nan 0.000 0.465 364 G N -0.702 107.776 108.800 -0.535 0.000 2.687 364 G HA2 0.659 4.621 3.960 0.003 0.000 0.291 364 G HA3 0.659 4.621 3.960 0.003 0.000 0.291 364 G C -1.831 172.752 174.900 -0.527 0.000 1.420 364 G CA -0.510 44.368 45.100 -0.369 0.000 0.796 364 G HN 0.686 nan 8.290 nan 0.000 0.485 365 A N -1.047 121.625 122.820 -0.246 0.000 2.337 365 A HA 0.988 5.310 4.320 0.003 0.000 0.329 365 A C -0.012 177.215 177.584 -0.596 0.000 1.146 365 A CA 0.063 51.899 52.037 -0.336 0.000 0.800 365 A CB 1.472 20.426 19.000 -0.076 0.000 1.220 365 A HN 2.222 nan 8.150 nan 0.000 0.472 366 A N 1.115 123.420 122.820 -0.858 0.000 2.475 366 A HA 0.873 5.195 4.320 0.003 0.000 0.301 366 A C -0.811 176.346 177.584 -0.712 0.000 1.059 366 A CA -0.540 50.880 52.037 -1.029 0.000 0.710 366 A CB 0.896 18.841 19.000 -1.758 0.000 1.288 366 A HN 1.829 nan 8.150 nan 0.000 0.408 367 F N -0.270 119.404 119.950 -0.461 0.000 2.588 367 F HA 0.917 5.445 4.527 0.003 0.000 0.314 367 F C -1.113 174.638 175.800 -0.081 0.000 1.069 367 F CA -1.226 56.666 58.000 -0.180 0.000 0.931 367 F CB 1.531 40.565 39.000 0.056 0.000 1.260 367 F HN 0.355 nan 8.300 nan 0.000 0.465 368 I N 2.579 123.353 120.570 0.340 0.000 2.512 368 I HA 0.678 4.850 4.170 0.003 0.000 0.287 368 I C -1.039 175.235 176.117 0.261 0.000 1.069 368 I CA -0.993 60.461 61.300 0.256 0.000 1.056 368 I CB 2.061 40.136 38.000 0.124 0.000 1.229 368 I HN 0.962 nan 8.210 nan 0.000 0.429 369 A N 8.496 131.476 122.820 0.268 0.000 2.375 369 A HA 0.910 5.231 4.320 0.003 0.000 0.295 369 A C -1.230 176.514 177.584 0.268 0.000 1.066 369 A CA -0.452 51.727 52.037 0.237 0.000 0.722 369 A CB 1.669 20.813 19.000 0.238 0.000 1.206 369 A HN 0.628 nan 8.150 nan 0.000 0.435 370 L N 0.529 121.887 121.223 0.224 0.000 2.612 370 L HA 0.764 5.106 4.340 0.003 0.000 0.256 370 L C -3.365 173.610 176.870 0.175 0.000 0.949 370 L CA -1.810 53.187 54.840 0.262 0.000 0.867 370 L CB 0.554 42.730 42.059 0.197 0.000 1.417 370 L HN 0.375 nan 8.230 nan 0.000 0.414 371 P HA 0.251 nan 4.420 nan 0.000 0.329 371 P C 0.515 177.962 177.300 0.245 0.000 1.319 371 P CA 0.030 63.293 63.100 0.271 0.000 0.742 371 P CB 0.778 32.571 31.700 0.155 0.000 1.564 372 Q N -1.108 118.695 119.800 0.004 0.000 2.046 372 Q HA -0.011 4.330 4.340 0.003 0.000 0.200 372 Q C 0.342 176.138 176.000 -0.340 0.000 0.975 372 Q CA 1.051 56.484 55.803 -0.618 0.000 0.836 372 Q CB -0.299 27.652 28.738 -1.310 0.000 0.896 372 Q HN 0.240 nan 8.270 nan 0.000 0.428 373 L N 1.717 122.817 121.223 -0.205 0.000 2.357 373 L HA 0.288 4.630 4.340 0.003 0.000 0.273 373 L C -0.307 176.521 176.870 -0.071 0.000 1.080 373 L CA -0.458 54.298 54.840 -0.138 0.000 0.803 373 L CB 1.392 43.382 42.059 -0.115 0.000 1.174 373 L HN 0.031 nan 8.230 nan 0.000 0.443 374 K N 2.290 122.654 120.400 -0.061 0.000 2.118 374 K HA 0.387 4.709 4.320 0.003 0.000 0.264 374 K C -2.194 174.389 176.600 -0.029 0.000 1.000 374 K CA -1.564 54.702 56.287 -0.035 0.000 0.929 374 K CB 0.309 32.786 32.500 -0.037 0.000 1.021 374 K HN 0.352 nan 8.250 nan 0.000 0.463 375 P HA 0.191 nan 4.420 nan 0.000 0.276 375 P C -0.783 176.519 177.300 0.003 0.000 1.230 375 P CA -0.293 62.802 63.100 -0.008 0.000 0.776 375 P CB 0.760 32.457 31.700 -0.006 0.000 0.888 376 R N 1.317 121.825 120.500 0.013 0.000 2.546 376 R HA 0.285 4.627 4.340 0.003 0.000 0.266 376 R C 1.241 177.564 176.300 0.037 0.000 1.086 376 R CA -0.586 55.535 56.100 0.034 0.000 1.160 376 R CB 0.833 31.164 30.300 0.050 0.000 1.138 376 R HN 0.401 nan 8.270 nan 0.000 0.567 377 K N -0.062 120.369 120.400 0.051 0.000 2.166 377 K HA 0.107 4.429 4.320 0.003 0.000 0.201 377 K C -0.088 176.540 176.600 0.047 0.000 1.052 377 K CA 0.680 56.994 56.287 0.045 0.000 0.969 377 K CB 0.622 33.151 32.500 0.048 0.000 0.761 377 K HN 0.155 nan 8.250 nan 0.000 0.459 378 V N 1.405 121.356 119.914 0.063 0.000 2.577 378 V HA 0.176 4.298 4.120 0.003 0.000 0.303 378 V C -1.650 174.495 176.094 0.084 0.000 1.042 378 V CA -0.895 61.444 62.300 0.065 0.000 0.872 378 V CB 1.717 33.578 31.823 0.062 0.000 0.998 378 V HN 0.066 nan 8.190 nan 0.000 0.423 379 D N 3.456 123.902 120.400 0.078 0.000 2.517 379 D HA 0.492 5.134 4.640 0.003 0.000 0.263 379 D C -1.234 175.129 176.300 0.105 0.000 1.233 379 D CA 0.021 54.072 54.000 0.085 0.000 0.849 379 D CB 1.257 42.089 40.800 0.052 0.000 1.261 379 D HN 0.271 nan 8.370 nan 0.000 0.516 380 V N 3.172 123.172 119.914 0.144 0.000 2.495 380 V HA 0.557 4.679 4.120 0.003 0.000 0.298 380 V C -0.749 175.498 176.094 0.254 0.000 1.031 380 V CA -0.881 61.519 62.300 0.167 0.000 0.871 380 V CB 1.538 33.438 31.823 0.128 0.000 0.988 380 V HN 0.378 nan 8.190 nan 0.000 0.432 381 F N 4.267 124.281 119.950 0.106 0.000 2.507 381 F HA 0.829 5.358 4.527 0.003 0.000 0.328 381 F C 0.021 175.896 175.800 0.126 0.000 1.136 381 F CA -0.401 57.673 58.000 0.124 0.000 0.930 381 F CB 1.326 40.373 39.000 0.079 0.000 1.166 381 F HN 0.592 nan 8.300 nan 0.000 0.436 382 A N 5.333 128.021 122.820 -0.219 0.000 2.401 382 A HA 0.707 5.029 4.320 0.003 0.000 0.310 382 A C -2.406 175.106 177.584 -0.121 0.000 1.075 382 A CA -0.606 51.442 52.037 0.019 0.000 0.746 382 A CB 1.150 20.323 19.000 0.288 0.000 1.277 382 A HN 0.810 nan 8.150 nan 0.000 0.425 383 Y N 0.524 120.805 120.300 -0.033 0.000 2.406 383 Y HA 0.635 5.187 4.550 0.003 0.000 0.340 383 Y C 0.197 176.106 175.900 0.014 0.000 0.975 383 Y CA 0.549 58.603 58.100 -0.076 0.000 1.056 383 Y CB 2.032 40.509 38.460 0.028 0.000 1.210 383 Y HN 1.362 nan 8.280 nan 0.000 0.448 384 G N 4.405 112.891 108.800 -0.523 0.000 2.322 384 G HA2 0.121 4.083 3.960 0.003 0.000 0.295 384 G HA3 0.121 4.083 3.960 0.003 0.000 0.295 384 G C -0.591 174.114 174.900 -0.326 0.000 1.369 384 G CA -0.959 43.999 45.100 -0.237 0.000 0.821 384 G HN 0.615 nan 8.290 nan 0.000 0.536 385 R N -0.522 119.944 120.500 -0.056 0.000 2.081 385 R HA -0.062 4.280 4.340 0.003 0.000 0.235 385 R C 2.442 178.777 176.300 0.059 0.000 1.131 385 R CA 2.261 58.375 56.100 0.024 0.000 0.960 385 R CB -0.250 30.116 30.300 0.109 0.000 0.856 385 R HN 0.765 nan 8.270 nan 0.000 0.436 386 W N 0.641 121.959 121.300 0.030 0.000 2.331 386 W HA -0.168 4.494 4.660 0.003 0.000 0.291 386 W C 1.199 177.766 176.519 0.081 0.000 1.214 386 W CA 0.722 58.099 57.345 0.052 0.000 1.228 386 W CB -0.990 28.502 29.460 0.053 0.000 1.135 386 W HN -0.147 nan 8.180 nan 0.000 0.537 387 V N 1.640 121.034 119.914 -0.867 0.000 2.358 387 V HA -0.322 3.800 4.120 0.003 0.000 0.246 387 V C 2.910 178.885 176.094 -0.199 0.000 1.047 387 V CA 2.425 64.259 62.300 -0.777 0.000 1.035 387 V CB -1.356 29.885 31.823 -0.970 0.000 0.658 387 V HN 0.381 nan 8.190 nan 0.000 0.452 388 H N 0.139 119.083 119.070 -0.209 0.000 2.321 388 H HA -0.111 4.447 4.556 0.003 0.000 0.300 388 H C 2.237 177.546 175.328 -0.032 0.000 1.087 388 H CA 1.830 57.830 56.048 -0.080 0.000 1.319 388 H CB 0.002 29.742 29.762 -0.037 0.000 1.379 388 H HN 0.343 nan 8.280 nan 0.000 0.501 389 L N 0.567 121.641 121.223 -0.248 0.000 2.046 389 L HA -0.155 4.187 4.340 0.003 0.000 0.208 389 L C 3.189 179.980 176.870 -0.131 0.000 1.077 389 L CA 0.983 55.681 54.840 -0.235 0.000 0.747 389 L CB -0.742 41.307 42.059 -0.016 0.000 0.896 389 L HN 0.340 nan 8.230 nan 0.000 0.432 390 A N 0.513 123.313 122.820 -0.034 0.000 1.865 390 A HA -0.276 4.045 4.320 0.003 0.000 0.217 390 A C 2.341 179.844 177.584 -0.135 0.000 1.191 390 A CA 2.194 54.201 52.037 -0.051 0.000 0.623 390 A CB -0.451 18.567 19.000 0.030 0.000 0.826 390 A HN 0.244 nan 8.150 nan 0.000 0.444 391 K N -0.373 119.957 120.400 -0.116 0.000 2.057 391 K HA -0.063 4.259 4.320 0.003 0.000 0.207 391 K C 1.725 178.277 176.600 -0.080 0.000 1.049 391 K CA 1.711 57.952 56.287 -0.076 0.000 0.931 391 K CB -0.577 31.894 32.500 -0.048 0.000 0.714 391 K HN 0.179 nan 8.250 nan 0.000 0.440 392 V N 0.844 120.651 119.914 -0.178 0.000 2.295 392 V HA -0.254 3.868 4.120 0.003 0.000 0.246 392 V C 2.327 178.348 176.094 -0.122 0.000 1.049 392 V CA 2.043 64.234 62.300 -0.182 0.000 1.024 392 V CB -0.863 30.796 31.823 -0.274 0.000 0.648 392 V HN 0.507 nan 8.190 nan 0.000 0.447 393 A N -0.734 122.027 122.820 -0.098 0.000 1.902 393 A HA -0.237 4.085 4.320 0.003 0.000 0.217 393 A C 2.112 179.695 177.584 -0.002 0.000 1.181 393 A CA 2.032 54.037 52.037 -0.055 0.000 0.623 393 A CB -0.685 18.285 19.000 -0.051 0.000 0.818 393 A HN 0.518 nan 8.150 nan 0.000 0.443 394 F N 0.674 120.543 119.950 -0.136 0.000 2.146 394 F HA -0.078 4.451 4.527 0.003 0.000 0.298 394 F C 2.198 177.939 175.800 -0.097 0.000 1.096 394 F CA 1.838 59.795 58.000 -0.071 0.000 1.275 394 F CB -0.288 38.643 39.000 -0.116 0.000 1.008 394 F HN 0.453 nan 8.300 nan 0.000 0.480 395 E N 0.421 120.459 120.200 -0.271 0.000 2.058 395 E HA -0.308 4.044 4.350 0.003 0.000 0.194 395 E C 2.376 178.635 176.600 -0.568 0.000 0.997 395 E CA 1.620 57.566 56.400 -0.757 0.000 0.801 395 E CB -0.303 29.120 29.700 -0.461 0.000 0.746 395 E HN 0.416 nan 8.360 nan 0.000 0.450 396 K N -0.478 119.747 120.400 -0.291 0.000 2.026 396 K HA -0.229 4.093 4.320 0.003 0.000 0.208 396 K C 2.260 178.746 176.600 -0.190 0.000 1.048 396 K CA 1.588 57.755 56.287 -0.201 0.000 0.929 396 K CB -0.378 32.052 32.500 -0.117 0.000 0.713 396 K HN 0.195 nan 8.250 nan 0.000 0.439 397 Y N 0.415 120.543 120.300 -0.287 0.000 2.114 397 Y HA -0.267 4.284 4.550 0.003 0.000 0.284 397 Y C 1.985 177.704 175.900 -0.302 0.000 1.143 397 Y CA 1.927 59.864 58.100 -0.272 0.000 1.135 397 Y CB -0.706 37.620 38.460 -0.223 0.000 0.980 397 Y HN 0.097 nan 8.280 nan 0.000 0.499 398 F N 0.209 119.782 119.950 -0.628 0.000 2.095 398 F HA -0.251 4.278 4.527 0.004 0.000 0.298 398 F C 2.244 177.795 175.800 -0.416 0.000 1.104 398 F CA 1.920 59.585 58.000 -0.558 0.000 1.232 398 F CB -0.507 38.111 39.000 -0.636 0.000 0.987 398 F HN 0.065 nan 8.300 nan 0.000 0.475 399 I N -0.320 120.135 120.570 -0.192 0.000 2.179 399 I HA -0.332 3.840 4.170 0.003 0.000 0.242 399 I C 2.657 178.550 176.117 -0.374 0.000 1.088 399 I CA 1.511 62.732 61.300 -0.132 0.000 1.357 399 I CB -0.514 37.421 38.000 -0.109 0.000 1.051 399 I HN 0.080 nan 8.210 nan 0.000 0.409 400 R N 1.266 121.520 120.500 -0.409 0.000 2.091 400 R HA -0.239 4.102 4.340 0.003 0.000 0.238 400 R C 2.309 178.282 176.300 -0.545 0.000 1.136 400 R CA 1.796 57.627 56.100 -0.449 0.000 0.959 400 R CB -0.104 29.982 30.300 -0.357 0.000 0.856 400 R HN 0.148 nan 8.270 nan 0.000 0.437 401 K N -0.449 119.553 120.400 -0.663 0.000 2.147 401 K HA -0.071 4.251 4.320 0.003 0.000 0.205 401 K C 1.903 178.105 176.600 -0.663 0.000 1.049 401 K CA 1.275 57.108 56.287 -0.755 0.000 0.936 401 K CB 0.121 32.003 32.500 -1.029 0.000 0.722 401 K HN 0.114 nan 8.250 nan 0.000 0.446 402 M N 0.496 119.762 119.600 -0.556 0.000 2.476 402 M HA -0.083 4.399 4.480 0.003 0.000 0.262 402 M C 1.375 177.490 176.300 -0.309 0.000 1.079 402 M CA 1.501 56.595 55.300 -0.343 0.000 1.104 402 M CB -0.242 32.138 32.600 -0.367 0.000 1.409 402 M HN 0.070 nan 8.290 nan 0.000 0.467 403 K N -0.843 119.180 120.400 -0.628 0.000 2.202 403 K HA 0.147 4.469 4.320 0.003 0.000 0.201 403 K C 1.897 178.282 176.600 -0.358 0.000 1.051 403 K CA 0.676 56.472 56.287 -0.819 0.000 0.977 403 K CB 0.210 32.034 32.500 -1.126 0.000 0.792 403 K HN 0.217 nan 8.250 nan 0.000 0.469 404 M N -0.143 119.194 119.600 -0.438 0.000 2.435 404 M HA 0.102 4.584 4.480 0.003 0.000 0.265 404 M C 0.254 176.257 176.300 -0.496 0.000 1.104 404 M CA 0.394 55.475 55.300 -0.366 0.000 1.140 404 M CB 0.879 33.267 32.600 -0.353 0.000 1.372 404 M HN 0.259 nan 8.290 nan 0.000 0.456 405 G N 0.277 108.567 108.800 -0.851 0.000 2.640 405 G HA2 -0.011 3.951 3.960 0.003 0.000 0.686 405 G HA3 -0.011 3.951 3.960 0.003 0.000 0.686 405 G C -1.365 173.021 174.900 -0.856 0.000 1.229 405 G CA -1.249 43.125 45.100 -1.210 0.000 0.796 405 G HN 0.003 nan 8.290 nan 0.000 0.654 406 V N 1.643 121.105 119.914 -0.752 0.000 2.444 406 V HA 0.668 4.790 4.120 0.003 0.000 0.294 406 V C 1.032 176.982 176.094 -0.241 0.000 1.022 406 V CA 0.424 62.442 62.300 -0.470 0.000 0.850 406 V CB 1.614 33.221 31.823 -0.361 0.000 0.992 406 V HN 1.590 nan 8.190 nan 0.000 0.426 407 S N 2.130 117.699 115.700 -0.218 0.000 2.524 407 S HA 0.235 4.707 4.470 0.003 0.000 0.222 407 S C 0.416 174.972 174.600 -0.074 0.000 1.040 407 S CA -0.225 57.905 58.200 -0.115 0.000 0.915 407 S CB 0.416 63.548 63.200 -0.113 0.000 0.831 407 S HN 0.774 nan 8.310 nan 0.000 0.492 408 E N 1.518 121.658 120.200 -0.100 0.000 2.404 408 E HA 0.545 4.897 4.350 0.003 0.000 0.264 408 E C -3.404 173.201 176.600 0.008 0.000 0.946 408 E CA -2.610 53.765 56.400 -0.042 0.000 0.806 408 E CB -0.741 28.927 29.700 -0.053 0.000 1.334 408 E HN -0.162 nan 8.360 nan 0.000 0.429 409 P HA 0.021 nan 4.420 nan 0.000 0.256 409 P C 0.053 177.491 177.300 0.230 0.000 1.173 409 P CA 0.357 63.546 63.100 0.149 0.000 0.768 409 P CB -0.184 31.593 31.700 0.128 0.000 0.758 410 F N 2.485 122.580 119.950 0.241 0.000 2.250 410 F HA -0.156 4.374 4.527 0.004 0.000 0.301 410 F C 0.794 176.783 175.800 0.315 0.000 1.077 410 F CA 1.019 59.191 58.000 0.287 0.000 1.348 410 F CB 0.139 39.383 39.000 0.406 0.000 1.040 410 F HN 0.291 nan 8.300 nan 0.000 0.509 411 Y N 0.974 121.517 120.300 0.404 0.000 2.849 411 Y HA 0.179 4.731 4.550 0.003 0.000 0.356 411 Y C 1.028 177.000 175.900 0.119 0.000 1.236 411 Y CA -1.061 57.216 58.100 0.295 0.000 1.508 411 Y CB -0.983 37.655 38.460 0.297 0.000 1.619 411 Y HN 0.164 nan 8.280 nan 0.000 0.513 412 E N -1.124 119.157 120.200 0.135 0.000 2.526 412 E HA -0.077 4.275 4.350 0.003 0.000 0.198 412 E C 1.098 177.650 176.600 -0.079 0.000 1.091 412 E CA 0.584 57.005 56.400 0.035 0.000 0.880 412 E CB -0.004 29.702 29.700 0.010 0.000 0.873 412 E HN 0.343 nan 8.360 nan 0.000 0.527 413 K N 0.431 120.732 120.400 -0.164 0.000 2.280 413 K HA -0.047 4.275 4.320 0.003 0.000 0.202 413 K C 1.105 177.467 176.600 -0.397 0.000 1.047 413 K CA 1.180 57.248 56.287 -0.364 0.000 0.942 413 K CB 0.020 32.276 32.500 -0.407 0.000 0.739 413 K HN 0.142 nan 8.250 nan 0.000 0.457 414 V N 2.795 122.628 119.914 -0.134 0.000 3.623 414 V HA -0.078 4.044 4.120 0.003 0.000 0.274 414 V C 1.592 177.810 176.094 0.207 0.000 1.244 414 V CA 0.629 62.950 62.300 0.034 0.000 1.182 414 V CB -0.669 31.219 31.823 0.108 0.000 0.925 414 V HN 0.343 nan 8.190 nan 0.000 0.462 415 L N 0.394 121.695 121.223 0.130 0.000 2.509 415 L HA 0.092 4.434 4.340 0.003 0.000 0.222 415 L C 1.960 178.976 176.870 0.242 0.000 1.123 415 L CA 1.424 56.351 54.840 0.145 0.000 0.856 415 L CB -0.925 41.167 42.059 0.055 0.000 0.985 415 L HN 0.469 nan 8.230 nan 0.000 0.456 416 F N 0.423 120.355 119.950 -0.031 0.000 2.773 416 F HA 0.097 4.625 4.527 0.003 0.000 0.299 416 F C 1.777 177.561 175.800 -0.027 0.000 1.204 416 F CA 0.206 58.187 58.000 -0.032 0.000 1.454 416 F CB -1.058 37.920 39.000 -0.036 0.000 1.117 416 F HN 0.143 nan 8.300 nan 0.000 0.590 417 K N -0.230 120.246 120.400 0.126 0.000 2.306 417 K HA 0.189 4.511 4.320 0.003 0.000 0.200 417 K C 1.182 177.767 176.600 -0.025 0.000 1.083 417 K CA 0.340 56.581 56.287 -0.077 0.000 0.959 417 K CB 0.259 32.771 32.500 0.021 0.000 0.994 417 K HN 0.036 nan 8.250 nan 0.000 0.492 418 M N 0.000 119.621 119.600 0.035 0.000 2.572 418 M HA 0.000 4.482 4.480 0.003 0.000 0.227 418 M CA 0.000 55.312 55.300 0.020 0.000 0.988 418 M CB 0.000 32.621 32.600 0.036 0.000 1.302 418 M HN 0.000 nan 8.290 nan 0.000 0.411