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 1ger_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKHYDYIAIG GGSGGIASIN RAAMYGQKCA LIEAKELGGT cVNVGcVPKK DATA SEQUENCE VMWHAAQIRE AIHMYGPDYG FDTTINKFNW ETLIASRTAY IDRIHTSYEN DATA SEQUENCE VLGKNNVDVI KGFARFVDAK TLEVNGETIT ADHILIATGG RPSHPDIPGV DATA SEQUENCE EYGIDSDGFF ALPALPERVA VVGAGYIAVE LAGVINGLGA KTHLFVRKHA DATA SEQUENCE PLRSFDPMIS ETLVEVMNAE GPQLHTNAIP KAVVKNTDGS LTLELEDGRS DATA SEQUENCE ETVDCLIWAI GREPANDNIN LEAAGVKTNE KGYIVVDKYQ NTNIEGIYAV DATA SEQUENCE GDNTGAVELT PVAVAAGRRL SERLFNNKPD EHLDYSNIPT VVFSHPPIGT DATA SEQUENCE VGLTEPQARE QYGDDQVKVY KSSFTAMYTA VTTHRQPCRM KLVCVGSEEK DATA SEQUENCE IVGIHGIGFG MDEMLQGFAV ALKMGATKKD FDNTVAIHPT AAEEFVTMR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.033 0.000 1.109 2 T CA 0.000 62.124 62.100 0.041 0.000 1.349 2 T CB 0.000 68.898 68.868 0.049 0.000 0.612 3 K N 2.101 122.522 120.400 0.035 0.000 2.143 3 K HA 0.426 4.747 4.320 0.001 0.000 0.272 3 K C -0.361 176.223 176.600 -0.027 0.000 1.001 3 K CA -0.925 55.337 56.287 -0.041 0.000 0.915 3 K CB 1.003 33.465 32.500 -0.065 0.000 1.047 3 K HN 0.604 nan 8.250 nan 0.000 0.458 4 H N 2.796 121.726 119.070 -0.232 0.000 2.489 4 H HA 0.260 4.817 4.556 0.001 0.000 0.343 4 H C -1.351 173.793 175.328 -0.307 0.000 1.086 4 H CA -0.499 55.465 56.048 -0.140 0.000 1.198 4 H CB 0.734 30.454 29.762 -0.070 0.000 1.490 4 H HN 0.498 nan 8.280 nan 0.000 0.504 5 Y N 2.290 122.329 120.300 -0.435 0.000 2.562 5 Y HA 0.110 4.660 4.550 0.001 0.000 0.343 5 Y C 1.359 177.085 175.900 -0.290 0.000 1.025 5 Y CA -0.775 57.186 58.100 -0.232 0.000 1.082 5 Y CB 1.426 39.811 38.460 -0.124 0.000 1.264 5 Y HN 0.609 nan 8.280 nan 0.000 0.478 6 D N 0.201 120.665 120.400 0.107 0.000 2.149 6 D HA -0.153 4.488 4.640 0.001 0.000 0.201 6 D C -0.597 175.900 176.300 0.329 0.000 0.972 6 D CA 1.944 56.046 54.000 0.170 0.000 0.835 6 D CB 0.319 41.163 40.800 0.073 0.000 0.966 6 D HN 0.287 nan 8.370 nan 0.000 0.476 7 Y N 0.026 120.387 120.300 0.102 0.000 2.442 7 Y HA 0.410 4.961 4.550 0.001 0.000 0.330 7 Y C -1.595 174.323 175.900 0.029 0.000 1.100 7 Y CA -1.305 56.880 58.100 0.142 0.000 1.034 7 Y CB 0.835 39.326 38.460 0.052 0.000 1.285 7 Y HN -0.291 nan 8.280 nan 0.000 0.440 8 I N 4.730 125.265 120.570 -0.059 0.000 2.545 8 I HA 0.774 4.945 4.170 0.001 0.000 0.292 8 I C -0.670 175.191 176.117 -0.427 0.000 1.040 8 I CA -1.098 60.026 61.300 -0.293 0.000 1.068 8 I CB 2.089 39.966 38.000 -0.205 0.000 1.251 8 I HN 0.757 nan 8.210 nan 0.000 0.424 9 A N 7.185 129.742 122.820 -0.437 0.000 2.318 9 A HA 0.756 5.077 4.320 0.001 0.000 0.324 9 A C -0.627 176.805 177.584 -0.253 0.000 1.170 9 A CA -0.488 51.343 52.037 -0.344 0.000 0.810 9 A CB 0.635 19.433 19.000 -0.336 0.000 1.198 9 A HN 0.666 nan 8.150 nan 0.000 0.484 10 I N 2.455 122.903 120.570 -0.204 0.000 2.301 10 I HA 0.521 4.692 4.170 0.001 0.000 0.292 10 I C 0.807 176.826 176.117 -0.164 0.000 1.046 10 I CA 0.406 61.575 61.300 -0.218 0.000 1.282 10 I CB 0.857 38.709 38.000 -0.246 0.000 1.409 10 I HN 0.966 nan 8.210 nan 0.000 0.484 11 G N 3.715 112.417 108.800 -0.163 0.000 3.438 11 G HA2 0.014 3.975 3.960 0.001 0.000 0.684 11 G HA3 0.014 3.975 3.960 0.001 0.000 0.684 11 G C -0.037 174.793 174.900 -0.118 0.000 1.192 11 G CA -0.563 44.467 45.100 -0.117 0.000 1.013 11 G HN 0.952 nan 8.290 nan 0.000 0.530 12 G N 0.726 109.458 108.800 -0.112 0.000 3.882 12 G HA2 0.657 4.617 3.960 0.001 0.000 0.283 12 G HA3 0.657 4.617 3.960 0.001 0.000 0.283 12 G C 0.852 175.677 174.900 -0.125 0.000 1.283 12 G CA 0.877 45.898 45.100 -0.131 0.000 1.402 12 G HN 1.223 nan 8.290 nan 0.000 0.618 13 G N 0.025 108.768 108.800 -0.094 0.000 2.849 13 G HA2 0.376 4.337 3.960 0.001 0.000 0.174 13 G HA3 0.376 4.337 3.960 0.001 0.000 0.174 13 G C 1.244 176.088 174.900 -0.094 0.000 1.370 13 G CA 0.401 45.458 45.100 -0.072 0.000 1.040 13 G HN 0.160 nan 8.290 nan 0.000 0.582 14 S N -0.192 115.482 115.700 -0.043 0.000 2.359 14 S HA -0.106 4.364 4.470 0.001 0.000 0.224 14 S C 2.370 176.950 174.600 -0.033 0.000 1.035 14 S CA 1.741 59.919 58.200 -0.036 0.000 1.018 14 S CB -0.587 62.621 63.200 0.013 0.000 0.876 14 S HN 0.740 nan 8.310 nan 0.000 0.448 15 G N 0.700 109.496 108.800 -0.007 0.000 2.426 15 G HA2 0.141 4.101 3.960 0.001 0.000 0.214 15 G HA3 0.141 4.101 3.960 0.001 0.000 0.214 15 G C 1.398 176.292 174.900 -0.010 0.000 1.156 15 G CA 0.694 45.801 45.100 0.012 0.000 0.802 15 G HN 0.547 nan 8.290 nan 0.000 0.534 16 G N 1.268 110.042 108.800 -0.044 0.000 2.433 16 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 16 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 16 G C 1.753 176.588 174.900 -0.108 0.000 1.186 16 G CA 0.778 45.828 45.100 -0.083 0.000 0.779 16 G HN 0.395 nan 8.290 nan 0.000 0.543 17 I N 1.387 121.871 120.570 -0.144 0.000 2.226 17 I HA -0.197 3.974 4.170 0.001 0.000 0.245 17 I C 3.303 179.353 176.117 -0.112 0.000 1.100 17 I CA 1.043 62.234 61.300 -0.181 0.000 1.374 17 I CB -0.241 37.554 38.000 -0.341 0.000 1.057 17 I HN 0.261 nan 8.210 nan 0.000 0.413 18 A N -0.425 122.350 122.820 -0.075 0.000 1.902 18 A HA -0.220 4.101 4.320 0.001 0.000 0.217 18 A C 2.493 180.091 177.584 0.023 0.000 1.181 18 A CA 2.184 54.207 52.037 -0.022 0.000 0.623 18 A CB -0.710 18.287 19.000 -0.005 0.000 0.818 18 A HN 0.383 nan 8.150 nan 0.000 0.443 19 S N -0.950 114.779 115.700 0.049 0.000 2.368 19 S HA -0.097 4.373 4.470 0.001 0.000 0.224 19 S C 1.855 176.571 174.600 0.194 0.000 1.029 19 S CA 1.312 59.600 58.200 0.148 0.000 0.988 19 S CB -0.378 62.937 63.200 0.191 0.000 0.838 19 S HN 0.385 nan 8.310 nan 0.000 0.462 20 I N 2.696 123.302 120.570 0.061 0.000 2.252 20 I HA -0.085 4.086 4.170 0.001 0.000 0.245 20 I C 1.989 178.124 176.117 0.030 0.000 1.102 20 I CA 1.106 62.423 61.300 0.028 0.000 1.385 20 I CB -0.487 37.442 38.000 -0.119 0.000 1.064 20 I HN 0.264 nan 8.210 nan 0.000 0.414 21 N N 0.244 118.941 118.700 -0.006 0.000 2.166 21 N HA -0.221 4.520 4.740 0.001 0.000 0.186 21 N C 2.040 177.527 175.510 -0.037 0.000 1.019 21 N CA 1.001 54.036 53.050 -0.026 0.000 0.856 21 N CB -0.324 38.146 38.487 -0.030 0.000 0.993 21 N HN 0.210 nan 8.380 nan 0.000 0.426 22 R N 1.212 121.717 120.500 0.007 0.000 2.115 22 R HA 0.149 4.490 4.340 0.001 0.000 0.226 22 R C 1.886 178.184 176.300 -0.004 0.000 1.100 22 R CA 1.276 57.365 56.100 -0.018 0.000 0.980 22 R CB -0.699 29.649 30.300 0.080 0.000 0.875 22 R HN 0.149 nan 8.270 nan 0.000 0.445 23 A N 0.360 123.260 122.820 0.132 0.000 1.873 23 A HA 0.003 4.324 4.320 0.001 0.000 0.215 23 A C 2.355 179.898 177.584 -0.068 0.000 1.186 23 A CA 1.653 53.758 52.037 0.112 0.000 0.616 23 A CB -1.096 17.974 19.000 0.117 0.000 0.823 23 A HN 0.437 nan 8.150 nan 0.000 0.442 24 A N -0.703 122.081 122.820 -0.060 0.000 1.978 24 A HA -0.141 4.180 4.320 0.001 0.000 0.220 24 A C 2.205 179.709 177.584 -0.134 0.000 1.170 24 A CA 1.780 53.768 52.037 -0.083 0.000 0.636 24 A CB -0.576 18.391 19.000 -0.056 0.000 0.810 24 A HN 0.541 nan 8.150 nan 0.000 0.448 25 M N -1.820 117.635 119.600 -0.242 0.000 2.279 25 M HA -0.145 4.336 4.480 0.001 0.000 0.264 25 M C 0.660 176.704 176.300 -0.427 0.000 1.062 25 M CA 1.214 56.283 55.300 -0.384 0.000 1.099 25 M CB -0.193 32.047 32.600 -0.601 0.000 1.394 25 M HN 0.546 nan 8.290 nan 0.000 0.426 26 Y N -0.315 119.976 120.300 -0.016 0.000 2.583 26 Y HA 0.341 4.892 4.550 0.001 0.000 0.294 26 Y C 1.498 177.373 175.900 -0.042 0.000 1.170 26 Y CA 0.048 58.141 58.100 -0.012 0.000 1.265 26 Y CB -0.591 37.882 38.460 0.022 0.000 1.119 26 Y HN 0.406 nan 8.280 nan 0.000 0.522 27 G N -0.672 108.139 108.800 0.018 0.000 2.176 27 G HA2 -0.242 3.718 3.960 0.001 0.000 0.253 27 G HA3 -0.242 3.718 3.960 0.001 0.000 0.253 27 G C 0.158 175.036 174.900 -0.036 0.000 0.979 27 G CA -0.365 44.736 45.100 0.002 0.000 0.641 27 G HN 0.223 nan 8.290 nan 0.000 0.530 28 Q N 0.034 119.767 119.800 -0.112 0.000 2.332 28 Q HA 0.402 4.743 4.340 0.001 0.000 0.263 28 Q C 0.341 176.301 176.000 -0.067 0.000 0.979 28 Q CA -0.048 55.648 55.803 -0.179 0.000 0.885 28 Q CB 1.406 29.840 28.738 -0.506 0.000 1.218 28 Q HN 0.323 nan 8.270 nan 0.000 0.405 29 K N 1.980 122.382 120.400 0.002 0.000 2.312 29 K HA 0.231 4.552 4.320 0.001 0.000 0.287 29 K C -1.275 175.429 176.600 0.174 0.000 1.062 29 K CA -0.073 56.264 56.287 0.083 0.000 0.934 29 K CB 0.197 32.746 32.500 0.082 0.000 1.027 29 K HN 0.610 nan 8.250 nan 0.000 0.478 30 C N 2.988 122.370 119.300 0.136 0.000 2.614 30 C HA 0.922 5.383 4.460 0.001 0.000 0.320 30 C C -0.433 174.447 174.990 -0.183 0.000 1.200 30 C CA -0.986 58.045 59.018 0.022 0.000 1.700 30 C CB 1.219 28.944 27.740 -0.025 0.000 2.275 30 C HN 0.880 nan 8.230 nan 0.000 0.492 31 A N 1.351 123.877 122.820 -0.490 0.000 2.386 31 A HA 0.876 5.197 4.320 0.001 0.000 0.311 31 A C -1.470 175.872 177.584 -0.405 0.000 1.068 31 A CA -0.384 51.281 52.037 -0.620 0.000 0.743 31 A CB 1.168 19.481 19.000 -1.145 0.000 1.258 31 A HN 0.935 nan 8.150 nan 0.000 0.429 32 L N 2.549 123.591 121.223 -0.302 0.000 2.349 32 L HA 0.740 5.080 4.340 0.001 0.000 0.278 32 L C -1.370 175.368 176.870 -0.221 0.000 0.996 32 L CA -0.222 54.469 54.840 -0.249 0.000 0.825 32 L CB 1.156 43.099 42.059 -0.194 0.000 1.243 32 L HN 0.590 nan 8.230 nan 0.000 0.412 33 I N 4.199 124.637 120.570 -0.221 0.000 2.377 33 I HA 0.548 4.719 4.170 0.001 0.000 0.293 33 I C -0.596 175.422 176.117 -0.165 0.000 0.987 33 I CA -0.406 60.780 61.300 -0.191 0.000 1.185 33 I CB 1.733 39.601 38.000 -0.221 0.000 1.341 33 I HN 0.553 nan 8.210 nan 0.000 0.455 34 E N 4.724 124.848 120.200 -0.126 0.000 2.263 34 E HA 0.591 4.942 4.350 0.001 0.000 0.268 34 E C -0.298 176.266 176.600 -0.060 0.000 0.884 34 E CA -0.610 55.731 56.400 -0.099 0.000 0.766 34 E CB 1.958 31.601 29.700 -0.097 0.000 1.196 34 E HN 0.604 nan 8.360 nan 0.000 0.416 35 A N 4.608 127.414 122.820 -0.024 0.000 2.123 35 A HA 0.094 4.415 4.320 0.001 0.000 0.214 35 A C 0.890 178.501 177.584 0.044 0.000 1.152 35 A CA 1.057 53.126 52.037 0.053 0.000 0.728 35 A CB 0.034 19.151 19.000 0.195 0.000 0.814 35 A HN 0.568 nan 8.150 nan 0.000 0.464 36 K N -1.371 119.039 120.400 0.015 0.000 4.355 36 K HA 0.345 4.665 4.320 0.001 0.000 0.265 36 K C -0.624 175.951 176.600 -0.042 0.000 1.289 36 K CA -0.541 55.750 56.287 0.006 0.000 1.755 36 K CB 0.226 32.745 32.500 0.031 0.000 2.770 36 K HN 0.028 nan 8.250 nan 0.000 0.626 37 E N 1.547 121.712 120.200 -0.058 0.000 2.227 37 E HA 0.351 4.702 4.350 0.001 0.000 0.268 37 E C -0.569 175.944 176.600 -0.144 0.000 0.907 37 E CA -0.523 55.780 56.400 -0.161 0.000 0.786 37 E CB 1.851 31.456 29.700 -0.157 0.000 1.191 37 E HN 0.221 nan 8.360 nan 0.000 0.411 38 L N 0.718 121.805 121.223 -0.226 0.000 2.461 38 L HA 0.201 4.542 4.340 0.001 0.000 0.272 38 L C 1.437 178.343 176.870 0.061 0.000 1.197 38 L CA 1.078 55.861 54.840 -0.096 0.000 0.836 38 L CB 0.217 42.245 42.059 -0.052 0.000 1.105 38 L HN 0.963 nan 8.230 nan 0.000 0.477 39 G N 1.203 110.009 108.800 0.010 0.000 2.213 39 G HA2 -0.094 3.867 3.960 0.001 0.000 0.226 39 G HA3 -0.094 3.867 3.960 0.001 0.000 0.226 39 G C 0.659 175.582 174.900 0.038 0.000 0.992 39 G CA -0.079 45.068 45.100 0.077 0.000 0.632 39 G HN 1.450 nan 8.290 nan 0.000 0.511 40 G N -0.913 107.900 108.800 0.022 0.000 2.569 40 G HA2 -0.070 3.890 3.960 0.001 0.000 0.259 40 G HA3 -0.070 3.890 3.960 0.001 0.000 0.259 40 G C 1.019 175.948 174.900 0.049 0.000 1.263 40 G CA 1.284 46.399 45.100 0.024 0.000 0.928 40 G HN 1.331 nan 8.290 nan 0.000 0.572 41 T N -0.410 114.177 114.554 0.054 0.000 2.708 41 T HA -0.206 4.145 4.350 0.001 0.000 0.266 41 T C 2.460 177.188 174.700 0.046 0.000 1.037 41 T CA 2.592 64.731 62.100 0.065 0.000 1.146 41 T CB -0.698 68.224 68.868 0.089 0.000 0.865 41 T HN 1.060 nan 8.240 nan 0.000 0.435 42 c N 1.180 119.812 118.600 0.054 0.000 2.432 42 c HA -0.041 4.530 4.570 0.001 0.000 0.277 42 c C 2.755 176.854 174.090 0.014 0.000 1.249 42 c CA 0.618 56.975 56.329 0.047 0.000 1.725 42 c CB -1.210 41.338 42.510 0.063 0.000 2.028 42 c HN 0.380 nan 8.230 nan 0.000 0.477 43 V N 1.723 121.660 119.914 0.038 0.000 2.488 43 V HA -0.098 4.023 4.120 0.001 0.000 0.246 43 V C 2.215 178.284 176.094 -0.042 0.000 1.046 43 V CA 2.203 64.513 62.300 0.018 0.000 1.053 43 V CB -0.609 31.295 31.823 0.135 0.000 0.679 43 V HN 0.601 nan 8.190 nan 0.000 0.458 44 N N 0.183 118.876 118.700 -0.012 0.000 2.439 44 N HA 0.030 4.771 4.740 0.001 0.000 0.176 44 N C 0.945 176.359 175.510 -0.160 0.000 1.029 44 N CA 1.452 54.483 53.050 -0.033 0.000 0.886 44 N CB 1.141 39.670 38.487 0.069 0.000 1.057 44 N HN 0.520 nan 8.380 nan 0.000 0.437 45 V N -2.708 117.104 119.914 -0.171 0.000 2.872 45 V HA 0.714 4.835 4.120 0.001 0.000 0.367 45 V C 0.365 176.312 176.094 -0.244 0.000 1.343 45 V CA -0.391 61.727 62.300 -0.304 0.000 1.219 45 V CB 0.545 32.437 31.823 0.114 0.000 1.308 45 V HN 0.160 nan 8.190 nan 0.000 0.610 46 G N -0.387 108.252 108.800 -0.268 0.000 3.433 46 G HA2 0.209 4.169 3.960 0.001 0.000 0.173 46 G HA3 0.209 4.169 3.960 0.001 0.000 0.173 46 G C 0.849 175.740 174.900 -0.016 0.000 1.196 46 G CA 0.671 45.759 45.100 -0.020 0.000 1.062 46 G HN 0.230 nan 8.290 nan 0.000 0.699 47 c N 0.279 118.902 118.600 0.038 0.000 2.363 47 c HA -0.077 4.493 4.570 0.001 0.000 0.274 47 c C 2.902 176.978 174.090 -0.022 0.000 1.183 47 c CA 1.246 57.594 56.329 0.031 0.000 1.771 47 c CB -1.447 41.089 42.510 0.043 0.000 2.059 47 c HN 0.281 nan 8.230 nan 0.000 0.455 48 V N 2.548 122.442 119.914 -0.034 0.000 2.255 48 V HA -0.101 4.020 4.120 0.001 0.000 0.243 48 V C 0.181 176.270 176.094 -0.009 0.000 1.038 48 V CA 2.455 64.751 62.300 -0.006 0.000 1.008 48 V CB -2.043 29.765 31.823 -0.024 0.000 0.645 48 V HN 0.377 nan 8.190 nan 0.000 0.449 49 P HA -0.193 nan 4.420 nan 0.000 0.218 49 P C 1.578 178.970 177.300 0.153 0.000 1.149 49 P CA 1.456 64.506 63.100 -0.084 0.000 0.817 49 P CB -0.079 31.365 31.700 -0.427 0.000 0.785 50 K N 1.262 121.760 120.400 0.164 0.000 2.026 50 K HA -0.177 4.143 4.320 0.001 0.000 0.208 50 K C 2.100 178.800 176.600 0.166 0.000 1.048 50 K CA 1.754 58.256 56.287 0.357 0.000 0.929 50 K CB -0.521 32.153 32.500 0.290 0.000 0.713 50 K HN -0.110 nan 8.250 nan 0.000 0.439 51 K N 0.693 121.075 120.400 -0.029 0.000 2.148 51 K HA -0.028 4.292 4.320 0.001 0.000 0.204 51 K C 1.954 178.561 176.600 0.012 0.000 1.050 51 K CA 1.061 57.229 56.287 -0.198 0.000 0.942 51 K CB -0.190 32.100 32.500 -0.350 0.000 0.724 51 K HN 0.008 nan 8.250 nan 0.000 0.446 52 V N 0.749 120.734 119.914 0.119 0.000 2.427 52 V HA -0.224 3.896 4.120 0.001 0.000 0.248 52 V C 2.232 178.445 176.094 0.198 0.000 1.051 52 V CA 1.501 63.906 62.300 0.174 0.000 1.048 52 V CB -0.448 31.444 31.823 0.115 0.000 0.666 52 V HN 0.338 nan 8.190 nan 0.000 0.456 53 M N -1.639 118.104 119.600 0.239 0.000 2.254 53 M HA -0.121 4.360 4.480 0.001 0.000 0.265 53 M C 1.965 178.438 176.300 0.288 0.000 1.066 53 M CA 1.279 56.746 55.300 0.278 0.000 1.123 53 M CB -1.243 31.604 32.600 0.411 0.000 1.388 53 M HN 0.614 nan 8.290 nan 0.000 0.425 54 W N 1.214 122.548 121.300 0.056 0.000 2.358 54 W HA -0.201 4.459 4.660 0.000 0.000 0.303 54 W C 2.190 178.704 176.519 -0.009 0.000 1.208 54 W CA 2.018 59.371 57.345 0.013 0.000 1.274 54 W CB -0.617 28.768 29.460 -0.126 0.000 1.138 54 W HN 0.379 nan 8.180 nan 0.000 0.515 55 H N -0.873 118.306 119.070 0.182 0.000 2.387 55 H HA -0.063 4.494 4.556 0.001 0.000 0.299 55 H C 2.333 177.620 175.328 -0.068 0.000 1.090 55 H CA 1.613 57.649 56.048 -0.021 0.000 1.332 55 H CB -0.395 29.395 29.762 0.047 0.000 1.386 55 H HN 0.200 nan 8.280 nan 0.000 0.516 56 A N 0.934 123.823 122.820 0.114 0.000 1.898 56 A HA -0.096 4.225 4.320 0.001 0.000 0.216 56 A C 2.504 180.072 177.584 -0.027 0.000 1.181 56 A CA 1.312 53.376 52.037 0.045 0.000 0.620 56 A CB -0.910 18.150 19.000 0.100 0.000 0.819 56 A HN 0.466 nan 8.150 nan 0.000 0.442 57 A N -0.924 121.895 122.820 -0.002 0.000 1.902 57 A HA -0.179 4.142 4.320 0.001 0.000 0.217 57 A C 2.095 179.650 177.584 -0.049 0.000 1.181 57 A CA 1.671 53.702 52.037 -0.010 0.000 0.623 57 A CB -0.480 18.569 19.000 0.082 0.000 0.818 57 A HN 0.483 nan 8.150 nan 0.000 0.443 58 Q N -0.112 119.578 119.800 -0.184 0.000 2.096 58 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 58 Q C 2.107 178.087 176.000 -0.034 0.000 0.982 58 Q CA 1.529 57.236 55.803 -0.161 0.000 0.850 58 Q CB -0.549 27.988 28.738 -0.334 0.000 0.901 58 Q HN 0.791 nan 8.270 nan 0.000 0.422 59 I N 0.138 120.678 120.570 -0.050 0.000 2.252 59 I HA -0.217 3.953 4.170 0.001 0.000 0.245 59 I C 2.696 178.789 176.117 -0.041 0.000 1.102 59 I CA 0.826 62.101 61.300 -0.043 0.000 1.385 59 I CB -0.258 37.708 38.000 -0.058 0.000 1.064 59 I HN 0.145 nan 8.210 nan 0.000 0.414 60 R N 1.118 121.570 120.500 -0.080 0.000 2.092 60 R HA -0.168 4.173 4.340 0.001 0.000 0.231 60 R C 2.054 178.349 176.300 -0.009 0.000 1.119 60 R CA 1.447 57.486 56.100 -0.101 0.000 0.970 60 R CB -0.013 30.164 30.300 -0.205 0.000 0.864 60 R HN 0.421 nan 8.270 nan 0.000 0.440 61 E N -0.106 120.114 120.200 0.034 0.000 2.077 61 E HA -0.165 4.186 4.350 0.001 0.000 0.193 61 E C 1.954 178.655 176.600 0.169 0.000 0.989 61 E CA 1.208 57.654 56.400 0.078 0.000 0.800 61 E CB -0.118 29.711 29.700 0.215 0.000 0.746 61 E HN 0.395 nan 8.360 nan 0.000 0.452 62 A N 1.093 124.057 122.820 0.240 0.000 1.908 62 A HA -0.192 4.129 4.320 0.001 0.000 0.218 62 A C 2.172 179.819 177.584 0.105 0.000 1.181 62 A CA 1.235 53.414 52.037 0.237 0.000 0.627 62 A CB -0.588 18.480 19.000 0.115 0.000 0.818 62 A HN 0.150 nan 8.150 nan 0.000 0.445 63 I N -2.055 118.548 120.570 0.054 0.000 2.286 63 I HA -0.188 3.983 4.170 0.001 0.000 0.245 63 I C 2.563 178.730 176.117 0.082 0.000 1.104 63 I CA 1.614 62.940 61.300 0.044 0.000 1.397 63 I CB -0.299 37.715 38.000 0.023 0.000 1.072 63 I HN 0.532 nan 8.210 nan 0.000 0.417 64 H N -0.269 118.776 119.070 -0.041 0.000 2.557 64 H HA 0.130 4.687 4.556 0.001 0.000 0.281 64 H C 2.004 177.259 175.328 -0.121 0.000 0.990 64 H CA 0.648 56.657 56.048 -0.065 0.000 1.278 64 H CB 0.685 30.396 29.762 -0.085 0.000 1.451 64 H HN 0.228 nan 8.280 nan 0.000 0.516 65 M N -0.627 118.837 119.600 -0.226 0.000 2.556 65 M HA -0.027 4.454 4.480 0.001 0.000 0.259 65 M C 1.255 177.305 176.300 -0.418 0.000 1.175 65 M CA 0.959 55.932 55.300 -0.545 0.000 1.202 65 M CB 0.199 32.256 32.600 -0.906 0.000 1.298 65 M HN 0.082 nan 8.290 nan 0.000 0.492 66 Y N -0.537 119.750 120.300 -0.021 0.000 2.389 66 Y HA 0.273 4.824 4.550 0.001 0.000 0.292 66 Y C 2.398 178.400 175.900 0.171 0.000 1.117 66 Y CA 0.938 59.065 58.100 0.044 0.000 1.195 66 Y CB -1.279 37.109 38.460 -0.120 0.000 1.076 66 Y HN 0.297 nan 8.280 nan 0.000 0.548 67 G N 1.286 110.250 108.800 0.273 0.000 2.469 67 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 67 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 67 G C -0.682 174.429 174.900 0.352 0.000 1.150 67 G CA 1.027 46.317 45.100 0.317 0.000 0.763 67 G HN 0.297 nan 8.290 nan 0.000 0.561 68 P HA -0.006 nan 4.420 nan 0.000 0.218 68 P C 1.126 178.491 177.300 0.108 0.000 1.149 68 P CA 1.192 64.367 63.100 0.126 0.000 0.817 68 P CB 0.071 31.799 31.700 0.046 0.000 0.785 69 D N -2.295 118.184 120.400 0.132 0.000 2.317 69 D HA -0.078 4.562 4.640 0.001 0.000 0.211 69 D C 1.057 177.344 176.300 -0.022 0.000 0.966 69 D CA 0.933 54.953 54.000 0.033 0.000 0.876 69 D CB -0.403 40.408 40.800 0.019 0.000 0.927 69 D HN 0.300 nan 8.370 nan 0.000 0.519 70 Y N -0.077 120.258 120.300 0.059 0.000 2.461 70 Y HA 0.261 4.812 4.550 0.002 0.000 0.277 70 Y C 1.837 177.650 175.900 -0.146 0.000 1.182 70 Y CA 0.308 58.432 58.100 0.041 0.000 1.276 70 Y CB 0.625 39.220 38.460 0.225 0.000 1.087 70 Y HN 0.039 nan 8.280 nan 0.000 0.519 71 G N -0.717 108.057 108.800 -0.043 0.000 2.176 71 G HA2 -0.277 3.683 3.960 0.001 0.000 0.232 71 G HA3 -0.277 3.683 3.960 0.001 0.000 0.232 71 G C -0.126 174.576 174.900 -0.331 0.000 0.986 71 G CA -0.498 44.469 45.100 -0.222 0.000 0.643 71 G HN 0.173 nan 8.290 nan 0.000 0.522 72 F N 1.976 121.973 119.950 0.077 0.000 2.390 72 F HA 0.516 5.043 4.527 0.001 0.000 0.361 72 F C 0.380 176.201 175.800 0.035 0.000 1.124 72 F CA -1.031 56.998 58.000 0.050 0.000 1.149 72 F CB 1.364 40.392 39.000 0.047 0.000 1.160 72 F HN 0.060 nan 8.300 nan 0.000 0.501 73 D N 3.223 123.711 120.400 0.147 0.000 2.359 73 D HA 0.274 4.915 4.640 0.001 0.000 0.230 73 D C -0.447 175.919 176.300 0.111 0.000 1.118 73 D CA -0.272 53.786 54.000 0.097 0.000 0.844 73 D CB 0.758 41.587 40.800 0.048 0.000 1.059 73 D HN 0.512 nan 8.370 nan 0.000 0.493 74 T N 0.370 114.986 114.554 0.102 0.000 2.863 74 T HA 0.617 4.967 4.350 0.001 0.000 0.285 74 T C -0.135 174.609 174.700 0.072 0.000 1.009 74 T CA -0.853 61.300 62.100 0.089 0.000 0.989 74 T CB 1.611 70.532 68.868 0.089 0.000 1.004 74 T HN 0.166 nan 8.240 nan 0.000 0.455 75 T N 2.932 117.524 114.554 0.063 0.000 2.779 75 T HA 0.476 4.827 4.350 0.001 0.000 0.280 75 T C 0.150 174.885 174.700 0.059 0.000 0.987 75 T CA -0.597 61.539 62.100 0.061 0.000 0.966 75 T CB 0.325 69.223 68.868 0.050 0.000 0.933 75 T HN 0.600 nan 8.240 nan 0.000 0.442 76 I N 4.515 125.124 120.570 0.064 0.000 2.347 76 I HA 0.144 4.315 4.170 0.001 0.000 0.294 76 I C 1.191 177.344 176.117 0.061 0.000 1.090 76 I CA -0.236 61.098 61.300 0.056 0.000 1.314 76 I CB 0.392 38.419 38.000 0.043 0.000 1.423 76 I HN 0.718 nan 8.210 nan 0.000 0.503 77 N N 4.727 123.463 118.700 0.059 0.000 2.188 77 N HA -0.076 4.665 4.740 0.001 0.000 0.184 77 N C 0.387 175.937 175.510 0.066 0.000 1.018 77 N CA 1.048 54.131 53.050 0.055 0.000 0.858 77 N CB 0.196 38.711 38.487 0.047 0.000 0.989 77 N HN 0.498 nan 8.380 nan 0.000 0.426 78 K N -0.283 120.172 120.400 0.091 0.000 2.569 78 K HA 0.153 4.474 4.320 0.001 0.000 0.259 78 K C -2.061 174.661 176.600 0.203 0.000 0.932 78 K CA -0.592 55.763 56.287 0.114 0.000 0.833 78 K CB 0.996 33.542 32.500 0.077 0.000 1.340 78 K HN -0.164 nan 8.250 nan 0.000 0.429 79 F N 4.836 124.809 119.950 0.039 0.000 2.334 79 F HA 0.392 4.920 4.527 0.002 0.000 0.367 79 F C -0.582 175.272 175.800 0.091 0.000 1.115 79 F CA -1.367 56.670 58.000 0.062 0.000 1.116 79 F CB 0.588 39.630 39.000 0.070 0.000 1.230 79 F HN 0.450 nan 8.300 nan 0.000 0.484 80 N N 7.046 125.738 118.700 -0.014 0.000 2.482 80 N HA -0.056 4.685 4.740 0.001 0.000 0.242 80 N C 1.101 176.404 175.510 -0.344 0.000 1.100 80 N CA -0.133 52.830 53.050 -0.146 0.000 0.946 80 N CB 0.085 38.560 38.487 -0.020 0.000 1.227 80 N HN 0.931 nan 8.380 nan 0.000 0.508 81 W N 3.976 124.852 121.300 -0.706 0.000 2.374 81 W HA -0.138 4.522 4.660 0.001 0.000 0.288 81 W C 1.374 177.736 176.519 -0.262 0.000 1.218 81 W CA 0.946 57.930 57.345 -0.602 0.000 1.245 81 W CB 0.315 29.486 29.460 -0.482 0.000 1.126 81 W HN 0.596 nan 8.180 nan 0.000 0.545 82 E N 0.085 120.264 120.200 -0.035 0.000 2.106 82 E HA -0.157 4.194 4.350 0.001 0.000 0.192 82 E C 1.825 178.362 176.600 -0.105 0.000 0.984 82 E CA 1.977 58.344 56.400 -0.055 0.000 0.806 82 E CB -0.447 29.255 29.700 0.004 0.000 0.750 82 E HN 0.099 nan 8.360 nan 0.000 0.458 83 T N 2.008 116.509 114.554 -0.089 0.000 2.777 83 T HA -0.149 4.202 4.350 0.001 0.000 0.266 83 T C 1.887 176.534 174.700 -0.088 0.000 1.040 83 T CA 1.282 63.343 62.100 -0.064 0.000 1.141 83 T CB -0.332 68.522 68.868 -0.023 0.000 0.868 83 T HN 0.143 nan 8.240 nan 0.000 0.444 84 L N 1.214 122.360 121.223 -0.129 0.000 2.046 84 L HA -0.028 4.313 4.340 0.001 0.000 0.208 84 L C 1.993 178.730 176.870 -0.221 0.000 1.077 84 L CA 1.632 56.391 54.840 -0.136 0.000 0.747 84 L CB -0.727 41.261 42.059 -0.118 0.000 0.896 84 L HN 0.127 nan 8.230 nan 0.000 0.432 85 I N 0.231 120.587 120.570 -0.357 0.000 2.252 85 I HA -0.173 3.997 4.170 0.001 0.000 0.245 85 I C 2.723 178.749 176.117 -0.151 0.000 1.102 85 I CA 1.312 62.422 61.300 -0.316 0.000 1.385 85 I CB -2.072 35.692 38.000 -0.394 0.000 1.064 85 I HN 0.365 nan 8.210 nan 0.000 0.414 86 A N 0.625 123.377 122.820 -0.114 0.000 1.883 86 A HA -0.197 4.123 4.320 0.001 0.000 0.217 86 A C 2.584 180.141 177.584 -0.045 0.000 1.186 86 A CA 2.298 54.298 52.037 -0.062 0.000 0.624 86 A CB -0.874 18.098 19.000 -0.046 0.000 0.822 86 A HN 0.438 nan 8.150 nan 0.000 0.444 87 S N -0.837 114.834 115.700 -0.048 0.000 2.368 87 S HA -0.181 4.290 4.470 0.001 0.000 0.225 87 S C 2.063 176.660 174.600 -0.007 0.000 1.030 87 S CA 1.400 59.581 58.200 -0.030 0.000 0.999 87 S CB -0.346 62.829 63.200 -0.042 0.000 0.844 87 S HN 0.644 nan 8.310 nan 0.000 0.459 88 R N 0.781 121.268 120.500 -0.023 0.000 2.073 88 R HA -0.092 4.249 4.340 0.001 0.000 0.234 88 R C 2.187 178.506 176.300 0.032 0.000 1.134 88 R CA 1.806 57.916 56.100 0.017 0.000 0.952 88 R CB -0.597 29.686 30.300 -0.027 0.000 0.850 88 R HN 0.328 nan 8.270 nan 0.000 0.433 89 T N 0.538 115.082 114.554 -0.017 0.000 2.821 89 T HA -0.063 4.288 4.350 0.001 0.000 0.267 89 T C 1.766 176.447 174.700 -0.031 0.000 1.046 89 T CA 1.192 63.273 62.100 -0.031 0.000 1.139 89 T CB -0.216 68.635 68.868 -0.029 0.000 0.871 89 T HN 0.433 nan 8.240 nan 0.000 0.454 90 A N 0.522 123.339 122.820 -0.004 0.000 1.972 90 A HA -0.103 4.218 4.320 0.001 0.000 0.219 90 A C 2.079 179.674 177.584 0.018 0.000 1.169 90 A CA 1.413 53.450 52.037 0.001 0.000 0.635 90 A CB -0.878 18.129 19.000 0.011 0.000 0.810 90 A HN 0.579 nan 8.150 nan 0.000 0.446 91 Y N 0.308 120.550 120.300 -0.097 0.000 2.163 91 Y HA -0.107 4.444 4.550 0.001 0.000 0.288 91 Y C 1.938 177.743 175.900 -0.159 0.000 1.136 91 Y CA 1.414 59.450 58.100 -0.107 0.000 1.147 91 Y CB -0.358 38.051 38.460 -0.085 0.000 0.987 91 Y HN 0.250 nan 8.280 nan 0.000 0.509 92 I N 0.174 120.589 120.570 -0.259 0.000 2.286 92 I HA -0.316 3.855 4.170 0.001 0.000 0.248 92 I C 1.911 177.660 176.117 -0.614 0.000 1.115 92 I CA 1.610 62.626 61.300 -0.473 0.000 1.392 92 I CB -0.413 37.389 38.000 -0.330 0.000 1.065 92 I HN 0.178 nan 8.210 nan 0.000 0.418 93 D N 0.684 120.857 120.400 -0.379 0.000 2.149 93 D HA -0.168 4.473 4.640 0.001 0.000 0.198 93 D C 2.313 178.504 176.300 -0.183 0.000 0.990 93 D CA 1.134 54.988 54.000 -0.243 0.000 0.839 93 D CB -0.240 40.517 40.800 -0.073 0.000 0.948 93 D HN 0.285 nan 8.370 nan 0.000 0.460 94 R N -0.007 120.379 120.500 -0.190 0.000 2.096 94 R HA -0.029 4.312 4.340 0.001 0.000 0.235 94 R C 2.473 178.625 176.300 -0.246 0.000 1.127 94 R CA 0.635 56.637 56.100 -0.164 0.000 0.968 94 R CB -0.190 30.037 30.300 -0.122 0.000 0.861 94 R HN 0.257 nan 8.270 nan 0.000 0.440 95 I N -0.344 119.983 120.570 -0.406 0.000 2.286 95 I HA -0.246 3.925 4.170 0.001 0.000 0.245 95 I C 2.076 177.986 176.117 -0.345 0.000 1.104 95 I CA 1.010 62.017 61.300 -0.488 0.000 1.397 95 I CB -0.320 37.318 38.000 -0.604 0.000 1.072 95 I HN 0.172 nan 8.210 nan 0.000 0.417 96 H N 0.526 119.488 119.070 -0.182 0.000 2.319 96 H HA -0.161 4.396 4.556 0.001 0.000 0.297 96 H C 2.450 177.755 175.328 -0.038 0.000 1.097 96 H CA 1.958 57.983 56.048 -0.039 0.000 1.285 96 H CB -1.011 28.739 29.762 -0.019 0.000 1.368 96 H HN 0.244 nan 8.280 nan 0.000 0.495 97 T N 0.364 114.949 114.554 0.051 0.000 2.720 97 T HA -0.144 4.207 4.350 0.001 0.000 0.268 97 T C 2.388 177.077 174.700 -0.019 0.000 1.037 97 T CA 1.687 63.793 62.100 0.011 0.000 1.144 97 T CB -0.260 68.599 68.868 -0.014 0.000 0.864 97 T HN 0.323 nan 8.240 nan 0.000 0.444 98 S N 0.279 115.920 115.700 -0.098 0.000 2.368 98 S HA -0.096 4.375 4.470 0.001 0.000 0.225 98 S C 1.795 176.371 174.600 -0.040 0.000 1.030 98 S CA 1.033 59.159 58.200 -0.123 0.000 0.999 98 S CB -0.440 62.607 63.200 -0.255 0.000 0.844 98 S HN 0.478 nan 8.310 nan 0.000 0.459 99 Y N 1.810 122.105 120.300 -0.009 0.000 2.200 99 Y HA -0.008 4.542 4.550 0.001 0.000 0.290 99 Y C 2.403 178.293 175.900 -0.017 0.000 1.137 99 Y CA 0.300 58.393 58.100 -0.012 0.000 1.163 99 Y CB -0.791 37.668 38.460 -0.002 0.000 0.988 99 Y HN 0.335 nan 8.280 nan 0.000 0.518 100 E N -0.162 120.126 120.200 0.148 0.000 2.110 100 E HA -0.225 4.126 4.350 0.001 0.000 0.193 100 E C 2.175 178.802 176.600 0.044 0.000 0.988 100 E CA 0.968 57.409 56.400 0.068 0.000 0.804 100 E CB -0.226 29.501 29.700 0.045 0.000 0.745 100 E HN 0.431 nan 8.360 nan 0.000 0.458 101 N N 0.601 119.325 118.700 0.039 0.000 2.120 101 N HA -0.143 4.598 4.740 0.001 0.000 0.188 101 N C 1.847 177.372 175.510 0.024 0.000 1.024 101 N CA 1.187 54.249 53.050 0.021 0.000 0.852 101 N CB 0.152 38.644 38.487 0.008 0.000 1.003 101 N HN 0.012 nan 8.380 nan 0.000 0.424 102 V N 1.644 121.585 119.914 0.045 0.000 2.453 102 V HA -0.140 3.981 4.120 0.001 0.000 0.247 102 V C 2.511 178.617 176.094 0.019 0.000 1.048 102 V CA 0.947 63.269 62.300 0.037 0.000 1.049 102 V CB -0.362 31.503 31.823 0.071 0.000 0.672 102 V HN 0.265 nan 8.190 nan 0.000 0.457 103 L N 0.325 121.563 121.223 0.024 0.000 2.093 103 L HA -0.053 4.288 4.340 0.001 0.000 0.208 103 L C 2.618 179.484 176.870 -0.007 0.000 1.085 103 L CA 1.681 56.519 54.840 -0.004 0.000 0.755 103 L CB -1.045 41.006 42.059 -0.014 0.000 0.904 103 L HN 0.457 nan 8.230 nan 0.000 0.435 104 G N 0.016 108.817 108.800 0.002 0.000 2.421 104 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 104 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 104 G C 1.635 176.534 174.900 -0.002 0.000 1.171 104 G CA 0.426 45.526 45.100 0.000 0.000 0.775 104 G HN 0.293 nan 8.290 nan 0.000 0.543 105 K N 0.351 120.750 120.400 -0.002 0.000 2.280 105 K HA -0.018 4.303 4.320 0.001 0.000 0.202 105 K C 1.482 178.074 176.600 -0.012 0.000 1.047 105 K CA 0.763 57.047 56.287 -0.006 0.000 0.942 105 K CB 0.005 32.502 32.500 -0.006 0.000 0.739 105 K HN 0.136 nan 8.250 nan 0.000 0.457 106 N N 1.069 119.760 118.700 -0.015 0.000 2.322 106 N HA 0.005 4.746 4.740 0.001 0.000 0.194 106 N C -0.550 174.950 175.510 -0.018 0.000 1.126 106 N CA 0.187 53.222 53.050 -0.025 0.000 0.845 106 N CB 0.242 38.708 38.487 -0.035 0.000 0.976 106 N HN 0.123 nan 8.380 nan 0.000 0.475 107 N N -0.161 118.534 118.700 -0.008 0.000 2.735 107 N HA -0.154 4.587 4.740 0.001 0.000 0.248 107 N C -0.784 174.731 175.510 0.009 0.000 1.083 107 N CA 0.360 53.412 53.050 0.003 0.000 0.703 107 N CB -1.600 36.890 38.487 0.005 0.000 1.005 107 N HN -0.005 nan 8.380 nan 0.000 0.550 108 V N 0.867 120.776 119.914 -0.008 0.000 2.546 108 V HA 0.136 4.257 4.120 0.001 0.000 0.284 108 V C 0.513 176.593 176.094 -0.024 0.000 1.050 108 V CA -0.382 61.903 62.300 -0.024 0.000 0.981 108 V CB 1.591 33.381 31.823 -0.055 0.000 0.990 108 V HN 0.042 nan 8.190 nan 0.000 0.474 109 D N 3.545 123.929 120.400 -0.027 0.000 2.295 109 D HA 0.303 4.944 4.640 0.001 0.000 0.248 109 D C -0.296 175.943 176.300 -0.103 0.000 1.154 109 D CA 0.030 54.013 54.000 -0.028 0.000 0.857 109 D CB 1.657 42.482 40.800 0.041 0.000 1.117 109 D HN 0.215 nan 8.370 nan 0.000 0.468 110 V N 4.254 124.122 119.914 -0.075 0.000 2.383 110 V HA 0.336 4.457 4.120 0.001 0.000 0.275 110 V C 0.526 176.570 176.094 -0.083 0.000 1.036 110 V CA -0.602 61.641 62.300 -0.094 0.000 0.889 110 V CB 0.998 32.780 31.823 -0.070 0.000 0.985 110 V HN 0.361 nan 8.190 nan 0.000 0.459 111 I N 4.912 125.419 120.570 -0.105 0.000 2.378 111 I HA 0.428 4.598 4.170 0.001 0.000 0.291 111 I C 0.070 176.142 176.117 -0.075 0.000 0.992 111 I CA -0.581 60.670 61.300 -0.081 0.000 1.154 111 I CB 1.650 39.590 38.000 -0.100 0.000 1.315 111 I HN 0.498 nan 8.210 nan 0.000 0.448 112 K N 5.578 125.948 120.400 -0.049 0.000 2.268 112 K HA 0.675 4.996 4.320 0.001 0.000 0.276 112 K C -0.285 176.304 176.600 -0.018 0.000 1.080 112 K CA -0.128 56.136 56.287 -0.038 0.000 0.910 112 K CB 0.784 33.266 32.500 -0.030 0.000 1.163 112 K HN 0.920 nan 8.250 nan 0.000 0.465 113 G N 2.833 111.627 108.800 -0.011 0.000 2.322 113 G HA2 0.139 4.099 3.960 0.001 0.000 0.295 113 G HA3 0.139 4.099 3.960 0.001 0.000 0.295 113 G C -2.227 172.706 174.900 0.055 0.000 1.369 113 G CA -1.005 44.117 45.100 0.036 0.000 0.821 113 G HN 0.413 nan 8.290 nan 0.000 0.536 114 F N 1.800 121.726 119.950 -0.040 0.000 2.405 114 F HA 0.717 5.245 4.527 0.001 0.000 0.355 114 F C 0.557 176.324 175.800 -0.054 0.000 1.121 114 F CA -0.203 57.772 58.000 -0.042 0.000 1.112 114 F CB 1.117 40.102 39.000 -0.024 0.000 1.126 114 F HN 0.740 nan 8.300 nan 0.000 0.481 115 A N 7.362 129.894 122.820 -0.479 0.000 2.304 115 A HA 0.837 5.158 4.320 0.001 0.000 0.301 115 A C -0.543 176.833 177.584 -0.347 0.000 1.132 115 A CA -0.659 51.174 52.037 -0.339 0.000 0.819 115 A CB 0.709 19.480 19.000 -0.381 0.000 1.094 115 A HN 0.890 nan 8.150 nan 0.000 0.492 116 R N 0.552 120.959 120.500 -0.155 0.000 2.725 116 R HA 0.472 4.812 4.340 0.001 0.000 0.277 116 R C -1.616 174.642 176.300 -0.070 0.000 0.987 116 R CA -0.618 55.460 56.100 -0.037 0.000 0.901 116 R CB 1.504 31.883 30.300 0.132 0.000 1.207 116 R HN 0.596 nan 8.270 nan 0.000 0.463 117 F N 0.446 120.400 119.950 0.006 0.000 2.418 117 F HA 0.080 4.608 4.527 0.001 0.000 0.341 117 F C 1.404 177.215 175.800 0.019 0.000 1.120 117 F CA 0.009 58.013 58.000 0.007 0.000 1.232 117 F CB 0.968 39.971 39.000 0.004 0.000 1.175 117 F HN 0.207 nan 8.300 nan 0.000 0.569 118 V N 0.128 120.181 119.914 0.232 0.000 2.911 118 V HA 0.073 4.194 4.120 0.001 0.000 0.237 118 V C -0.338 175.840 176.094 0.139 0.000 1.156 118 V CA 1.029 63.414 62.300 0.141 0.000 1.180 118 V CB 0.198 32.078 31.823 0.094 0.000 0.932 118 V HN 0.898 nan 8.190 nan 0.000 0.483 119 D N -2.151 118.351 120.400 0.169 0.000 3.057 119 D HA 0.438 5.079 4.640 0.001 0.000 0.328 119 D C 0.809 177.192 176.300 0.138 0.000 1.317 119 D CA 0.166 54.231 54.000 0.107 0.000 0.973 119 D CB 0.811 41.653 40.800 0.070 0.000 1.424 119 D HN -0.012 nan 8.370 nan 0.000 0.569 120 A N -1.017 121.837 122.820 0.055 0.000 2.067 120 A HA -0.045 4.276 4.320 0.001 0.000 0.219 120 A C 1.337 179.004 177.584 0.139 0.000 1.158 120 A CA 1.091 53.150 52.037 0.036 0.000 0.661 120 A CB -0.417 18.574 19.000 -0.015 0.000 0.801 120 A HN 0.309 nan 8.150 nan 0.000 0.452 121 K N -0.340 120.147 120.400 0.145 0.000 2.447 121 K HA 0.170 4.490 4.320 0.001 0.000 0.205 121 K C -0.723 175.967 176.600 0.149 0.000 1.059 121 K CA 0.277 56.653 56.287 0.148 0.000 1.065 121 K CB 0.858 33.424 32.500 0.111 0.000 0.885 121 K HN 0.308 nan 8.250 nan 0.000 0.545 122 T N 1.527 116.180 114.554 0.165 0.000 2.861 122 T HA 0.578 4.929 4.350 0.001 0.000 0.287 122 T C -0.320 174.420 174.700 0.067 0.000 1.003 122 T CA -0.537 61.628 62.100 0.108 0.000 0.977 122 T CB 1.925 70.852 68.868 0.098 0.000 0.996 122 T HN -0.076 nan 8.240 nan 0.000 0.448 123 L N 1.841 123.050 121.223 -0.023 0.000 2.354 123 L HA 0.652 4.993 4.340 0.001 0.000 0.269 123 L C 0.002 176.840 176.870 -0.053 0.000 1.005 123 L CA -0.928 53.839 54.840 -0.121 0.000 0.819 123 L CB 2.121 44.032 42.059 -0.248 0.000 1.311 123 L HN 0.526 nan 8.230 nan 0.000 0.423 124 E N 1.694 121.865 120.200 -0.048 0.000 2.187 124 E HA 0.616 4.966 4.350 0.001 0.000 0.268 124 E C -1.872 174.714 176.600 -0.023 0.000 0.896 124 E CA -0.564 55.830 56.400 -0.011 0.000 0.766 124 E CB 2.541 32.254 29.700 0.021 0.000 1.142 124 E HN 0.338 nan 8.360 nan 0.000 0.408 125 V N 4.469 124.376 119.914 -0.013 0.000 2.612 125 V HA 0.229 4.350 4.120 0.001 0.000 0.301 125 V C -0.218 175.884 176.094 0.013 0.000 1.059 125 V CA -1.083 61.211 62.300 -0.010 0.000 0.886 125 V CB 1.588 33.383 31.823 -0.046 0.000 1.007 125 V HN 0.828 nan 8.190 nan 0.000 0.426 126 N N 3.513 122.232 118.700 0.032 0.000 2.735 126 N HA -0.225 4.516 4.740 0.001 0.000 0.248 126 N C 1.267 176.791 175.510 0.022 0.000 1.083 126 N CA 1.826 54.892 53.050 0.027 0.000 0.703 126 N CB -1.146 37.352 38.487 0.018 0.000 1.005 126 N HN 1.713 nan 8.380 nan 0.000 0.550 127 G N -1.279 107.536 108.800 0.025 0.000 2.267 127 G HA2 -0.361 3.600 3.960 0.001 0.000 0.257 127 G HA3 -0.361 3.600 3.960 0.001 0.000 0.257 127 G C 0.014 174.928 174.900 0.022 0.000 0.998 127 G CA 0.800 45.914 45.100 0.023 0.000 0.620 127 G HN 0.565 nan 8.290 nan 0.000 0.529 128 E N 0.411 120.624 120.200 0.022 0.000 2.318 128 E HA 0.571 4.921 4.350 0.001 0.000 0.265 128 E C -0.369 176.246 176.600 0.026 0.000 1.069 128 E CA 0.006 56.421 56.400 0.025 0.000 0.893 128 E CB 0.963 30.679 29.700 0.027 0.000 1.076 128 E HN 0.099 nan 8.360 nan 0.000 0.414 129 T N 2.177 116.752 114.554 0.034 0.000 2.841 129 T HA 0.553 4.904 4.350 0.001 0.000 0.283 129 T C -0.481 174.253 174.700 0.057 0.000 1.000 129 T CA -0.572 61.551 62.100 0.038 0.000 0.977 129 T CB 0.418 69.310 68.868 0.040 0.000 0.979 129 T HN 0.374 nan 8.240 nan 0.000 0.446 130 I N -0.241 120.366 120.570 0.062 0.000 2.865 130 I HA 0.878 5.048 4.170 0.001 0.000 0.302 130 I C -0.560 175.619 176.117 0.103 0.000 1.140 130 I CA -0.836 60.532 61.300 0.115 0.000 1.021 130 I CB 2.632 40.722 38.000 0.150 0.000 1.233 130 I HN 0.515 nan 8.210 nan 0.000 0.427 131 T N 2.312 116.949 114.554 0.139 0.000 2.883 131 T HA 0.921 5.271 4.350 0.001 0.000 0.296 131 T C -1.341 173.374 174.700 0.024 0.000 1.117 131 T CA -0.188 61.987 62.100 0.126 0.000 1.006 131 T CB 1.901 70.891 68.868 0.204 0.000 1.191 131 T HN 1.290 nan 8.240 nan 0.000 0.508 132 A N 1.356 124.179 122.820 0.005 0.000 2.601 132 A HA 0.578 4.899 4.320 0.001 0.000 0.291 132 A C -0.010 177.603 177.584 0.047 0.000 1.075 132 A CA -0.510 51.455 52.037 -0.121 0.000 0.671 132 A CB 0.792 19.819 19.000 0.044 0.000 1.277 132 A HN 0.769 nan 8.150 nan 0.000 0.417 133 D N 0.251 120.679 120.400 0.046 0.000 2.289 133 D HA 0.048 4.689 4.640 0.001 0.000 0.207 133 D C -0.351 175.843 176.300 -0.176 0.000 0.966 133 D CA 1.265 55.245 54.000 -0.032 0.000 0.868 133 D CB 0.141 40.909 40.800 -0.054 0.000 0.943 133 D HN 0.521 nan 8.370 nan 0.000 0.514 134 H N -0.293 118.982 119.070 0.342 0.000 2.782 134 H HA 0.468 5.025 4.556 0.001 0.000 0.347 134 H C -0.422 175.240 175.328 0.558 0.000 1.038 134 H CA -0.410 55.947 56.048 0.514 0.000 1.255 134 H CB 2.039 32.141 29.762 0.566 0.000 1.623 134 H HN -0.133 nan 8.280 nan 0.000 0.525 135 I N 3.765 124.668 120.570 0.556 0.000 2.498 135 I HA 0.137 4.308 4.170 0.001 0.000 0.290 135 I C -0.786 175.580 176.117 0.415 0.000 1.032 135 I CA -0.885 60.630 61.300 0.358 0.000 1.073 135 I CB 2.651 40.790 38.000 0.233 0.000 1.251 135 I HN 0.187 nan 8.210 nan 0.000 0.426 136 L N 8.012 129.390 121.223 0.259 0.000 2.296 136 L HA 0.592 4.933 4.340 0.001 0.000 0.286 136 L C -0.850 176.087 176.870 0.112 0.000 1.023 136 L CA -0.026 54.974 54.840 0.267 0.000 0.812 136 L CB 1.119 43.272 42.059 0.156 0.000 1.223 136 L HN 0.392 nan 8.230 nan 0.000 0.421 137 I N 5.941 126.603 120.570 0.154 0.000 2.297 137 I HA 0.515 4.686 4.170 0.001 0.000 0.291 137 I C 0.241 176.407 176.117 0.082 0.000 1.033 137 I CA -0.247 61.116 61.300 0.104 0.000 1.253 137 I CB 1.332 39.435 38.000 0.171 0.000 1.396 137 I HN 0.817 nan 8.210 nan 0.000 0.476 138 A N 3.719 126.556 122.820 0.030 0.000 3.355 138 A HA 0.309 4.629 4.320 0.001 0.000 0.290 138 A C 0.853 178.445 177.584 0.013 0.000 0.973 138 A CA -0.405 51.653 52.037 0.035 0.000 0.933 138 A CB -0.264 18.746 19.000 0.016 0.000 1.138 138 A HN 0.741 nan 8.150 nan 0.000 0.490 139 T N -2.719 111.851 114.554 0.027 0.000 3.100 139 T HA 0.437 4.788 4.350 0.001 0.000 0.253 139 T C 1.354 176.085 174.700 0.051 0.000 1.118 139 T CA 0.998 63.108 62.100 0.017 0.000 1.058 139 T CB -0.185 68.693 68.868 0.016 0.000 0.953 139 T HN 2.078 nan 8.240 nan 0.000 0.515 140 G N 0.388 109.233 108.800 0.074 0.000 2.562 140 G HA2 0.258 4.219 3.960 0.001 0.000 0.250 140 G HA3 0.258 4.219 3.960 0.001 0.000 0.250 140 G C 0.032 174.996 174.900 0.107 0.000 1.269 140 G CA -0.342 44.814 45.100 0.092 0.000 0.919 140 G HN 1.257 nan 8.290 nan 0.000 0.574 141 G N -1.250 107.615 108.800 0.108 0.000 2.921 141 G HA2 0.993 4.954 3.960 0.001 0.000 0.291 141 G HA3 0.993 4.954 3.960 0.001 0.000 0.291 141 G C -0.579 174.378 174.900 0.095 0.000 1.370 141 G CA 0.256 45.419 45.100 0.106 0.000 0.847 141 G HN 1.603 nan 8.290 nan 0.000 0.532 142 R N -1.432 119.116 120.500 0.081 0.000 2.734 142 R HA 0.577 4.918 4.340 0.001 0.000 0.271 142 R C -3.249 173.079 176.300 0.047 0.000 1.021 142 R CA -1.730 54.418 56.100 0.080 0.000 0.893 142 R CB 1.345 31.695 30.300 0.084 0.000 1.244 142 R HN 0.267 nan 8.270 nan 0.000 0.464 143 P HA 0.067 nan 4.420 nan 0.000 0.264 143 P C -0.672 176.480 177.300 -0.248 0.000 1.193 143 P CA 0.213 63.274 63.100 -0.064 0.000 0.763 143 P CB 0.899 32.588 31.700 -0.019 0.000 0.810 144 S N 2.063 117.612 115.700 -0.252 0.000 2.617 144 S HA 0.312 4.783 4.470 0.001 0.000 0.269 144 S C -0.256 173.971 174.600 -0.621 0.000 1.292 144 S CA -0.269 57.748 58.200 -0.306 0.000 1.010 144 S CB 0.038 63.157 63.200 -0.136 0.000 0.944 144 S HN 0.475 nan 8.310 nan 0.000 0.536 145 H N 0.689 119.687 119.070 -0.120 0.000 2.717 145 H HA 0.448 5.004 4.556 0.001 0.000 0.366 145 H C -2.335 172.764 175.328 -0.382 0.000 1.132 145 H CA -1.471 54.399 56.048 -0.296 0.000 1.180 145 H CB 1.086 30.695 29.762 -0.256 0.000 1.678 145 H HN 0.397 nan 8.280 nan 0.000 0.537 146 P HA 0.032 nan 4.420 nan 0.000 0.274 146 P C -0.484 176.635 177.300 -0.302 0.000 1.231 146 P CA -0.371 62.494 63.100 -0.391 0.000 0.790 146 P CB 1.231 32.625 31.700 -0.511 0.000 0.951 147 D N 2.042 122.330 120.400 -0.186 0.000 2.522 147 D HA 0.357 4.998 4.640 0.001 0.000 0.218 147 D C -0.194 176.032 176.300 -0.124 0.000 1.149 147 D CA -0.327 53.591 54.000 -0.136 0.000 0.981 147 D CB -1.108 39.638 40.800 -0.090 0.000 1.041 147 D HN 0.342 nan 8.370 nan 0.000 0.518 148 I N -1.188 119.299 120.570 -0.138 0.000 3.006 148 I HA 0.615 4.786 4.170 0.001 0.000 0.306 148 I C -2.723 173.360 176.117 -0.058 0.000 1.250 148 I CA -2.851 58.398 61.300 -0.085 0.000 0.996 148 I CB 1.895 39.849 38.000 -0.077 0.000 1.261 148 I HN -0.151 nan 8.210 nan 0.000 0.442 149 P HA 0.209 nan 4.420 nan 0.000 0.264 149 P C 0.760 178.094 177.300 0.057 0.000 1.193 149 P CA 1.050 64.155 63.100 0.009 0.000 0.763 149 P CB 0.625 32.343 31.700 0.029 0.000 0.810 150 G N 1.926 110.741 108.800 0.025 0.000 2.162 150 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 150 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 150 G C 0.980 175.927 174.900 0.078 0.000 0.976 150 G CA 0.148 45.292 45.100 0.074 0.000 0.655 150 G HN 0.531 nan 8.290 nan 0.000 0.533 151 V N 1.550 121.481 119.914 0.028 0.000 2.453 151 V HA -0.178 3.943 4.120 0.001 0.000 0.252 151 V C 2.659 178.837 176.094 0.140 0.000 1.068 151 V CA 3.075 65.421 62.300 0.077 0.000 1.070 151 V CB -0.018 31.666 31.823 -0.231 0.000 0.664 151 V HN 0.761 nan 8.190 nan 0.000 0.461 152 E N -1.280 118.846 120.200 -0.124 0.000 2.482 152 E HA -0.188 4.163 4.350 0.001 0.000 0.196 152 E C 1.607 178.136 176.600 -0.117 0.000 1.047 152 E CA 0.912 57.215 56.400 -0.162 0.000 0.869 152 E CB -0.576 28.961 29.700 -0.273 0.000 0.836 152 E HN 0.747 nan 8.360 nan 0.000 0.520 153 Y N 1.427 121.800 120.300 0.122 0.000 2.519 153 Y HA 0.287 4.837 4.550 0.001 0.000 0.287 153 Y C 1.727 177.671 175.900 0.072 0.000 1.128 153 Y CA 0.370 58.514 58.100 0.074 0.000 1.282 153 Y CB -0.268 38.220 38.460 0.047 0.000 1.027 153 Y HN 0.038 nan 8.280 nan 0.000 0.551 154 G N 0.721 109.700 108.800 0.299 0.000 2.448 154 G HA2 0.521 4.481 3.960 0.001 0.000 0.285 154 G HA3 0.521 4.481 3.960 0.001 0.000 0.285 154 G C -0.098 174.902 174.900 0.168 0.000 1.176 154 G CA -0.554 44.587 45.100 0.067 0.000 0.852 154 G HN 0.216 nan 8.290 nan 0.000 0.530 155 I N -1.486 119.122 120.570 0.065 0.000 3.205 155 I HA 0.817 4.987 4.170 0.001 0.000 0.310 155 I C -0.429 175.832 176.117 0.241 0.000 1.089 155 I CA -1.232 60.165 61.300 0.162 0.000 1.023 155 I CB 2.264 40.329 38.000 0.110 0.000 1.269 155 I HN 0.507 nan 8.210 nan 0.000 0.512 156 D N -0.160 120.407 120.400 0.279 0.000 2.712 156 D HA 0.286 4.927 4.640 0.001 0.000 0.252 156 D C 0.842 177.260 176.300 0.197 0.000 1.123 156 D CA -0.075 54.089 54.000 0.273 0.000 1.109 156 D CB 0.528 41.537 40.800 0.348 0.000 1.313 156 D HN 0.570 nan 8.370 nan 0.000 0.629 157 S N -0.935 114.867 115.700 0.170 0.000 2.402 157 S HA -0.175 4.295 4.470 0.001 0.000 0.229 157 S C 1.057 175.837 174.600 0.299 0.000 1.021 157 S CA 1.100 59.406 58.200 0.177 0.000 0.974 157 S CB -0.616 62.691 63.200 0.178 0.000 0.800 157 S HN 0.417 nan 8.310 nan 0.000 0.484 158 D N 2.335 122.919 120.400 0.308 0.000 2.149 158 D HA -0.012 4.629 4.640 0.001 0.000 0.198 158 D C 2.142 178.612 176.300 0.283 0.000 0.990 158 D CA 1.448 55.651 54.000 0.339 0.000 0.839 158 D CB -1.049 39.898 40.800 0.246 0.000 0.948 158 D HN 0.570 nan 8.370 nan 0.000 0.460 159 G N 0.004 108.935 108.800 0.218 0.000 2.408 159 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 159 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 159 G C 1.450 176.424 174.900 0.123 0.000 1.150 159 G CA 0.261 45.458 45.100 0.162 0.000 0.776 159 G HN 0.241 nan 8.290 nan 0.000 0.542 160 F N 1.297 121.226 119.950 -0.035 0.000 2.120 160 F HA -0.059 4.469 4.527 0.001 0.000 0.300 160 F C 1.968 177.662 175.800 -0.175 0.000 1.095 160 F CA 1.164 59.063 58.000 -0.169 0.000 1.249 160 F CB -0.306 38.459 39.000 -0.392 0.000 0.995 160 F HN 0.118 nan 8.300 nan 0.000 0.480 161 F N 0.110 120.040 119.950 -0.033 0.000 2.661 161 F HA 0.160 4.687 4.527 0.001 0.000 0.298 161 F C 2.259 178.011 175.800 -0.081 0.000 1.137 161 F CA 0.695 58.617 58.000 -0.131 0.000 1.454 161 F CB -1.041 37.985 39.000 0.042 0.000 1.103 161 F HN 0.084 nan 8.300 nan 0.000 0.577 162 A N -0.315 122.562 122.820 0.095 0.000 2.308 162 A HA 0.264 4.585 4.320 0.001 0.000 0.217 162 A C 0.851 178.480 177.584 0.074 0.000 1.216 162 A CA -0.253 51.838 52.037 0.090 0.000 0.864 162 A CB -0.612 18.449 19.000 0.101 0.000 0.902 162 A HN 0.159 nan 8.150 nan 0.000 0.499 163 L N 1.144 122.394 121.223 0.044 0.000 2.540 163 L HA 0.052 4.393 4.340 0.001 0.000 0.276 163 L C -0.866 176.140 176.870 0.227 0.000 1.212 163 L CA -0.957 53.934 54.840 0.085 0.000 0.893 163 L CB 0.758 42.832 42.059 0.025 0.000 1.138 163 L HN 0.230 nan 8.230 nan 0.000 0.491 164 P HA 0.068 nan 4.420 nan 0.000 0.235 164 P C -0.082 177.214 177.300 -0.008 0.000 1.177 164 P CA 0.567 63.739 63.100 0.121 0.000 0.785 164 P CB 0.643 32.365 31.700 0.036 0.000 0.885 165 A N -0.607 121.980 122.820 -0.388 0.000 2.599 165 A HA 0.522 4.842 4.320 0.001 0.000 0.290 165 A C -1.710 175.135 177.584 -1.232 0.000 1.101 165 A CA -0.671 50.810 52.037 -0.926 0.000 0.674 165 A CB 0.379 19.117 19.000 -0.435 0.000 1.277 165 A HN 0.025 nan 8.150 nan 0.000 0.419 166 L N 2.113 122.510 121.223 -1.377 0.000 2.325 166 L HA 0.526 4.866 4.340 0.001 0.000 0.284 166 L C -2.089 174.540 176.870 -0.401 0.000 1.089 166 L CA -1.303 53.010 54.840 -0.877 0.000 0.836 166 L CB -0.062 41.659 42.059 -0.563 0.000 1.184 166 L HN 0.476 nan 8.230 nan 0.000 0.444 167 P HA 0.115 nan 4.420 nan 0.000 0.269 167 P C 0.060 177.301 177.300 -0.100 0.000 1.209 167 P CA -0.123 62.889 63.100 -0.148 0.000 0.776 167 P CB 0.623 32.265 31.700 -0.097 0.000 0.876 168 E N 0.689 120.846 120.200 -0.071 0.000 2.107 168 E HA -0.081 4.270 4.350 0.001 0.000 0.191 168 E C 0.032 176.618 176.600 -0.024 0.000 0.982 168 E CA 0.998 57.370 56.400 -0.046 0.000 0.809 168 E CB 0.045 29.723 29.700 -0.036 0.000 0.756 168 E HN 0.362 nan 8.360 nan 0.000 0.459 169 R N 0.092 120.587 120.500 -0.007 0.000 2.561 169 R HA 0.498 4.839 4.340 0.001 0.000 0.297 169 R C -1.457 174.870 176.300 0.045 0.000 0.969 169 R CA -0.459 55.663 56.100 0.037 0.000 0.879 169 R CB 2.500 32.841 30.300 0.069 0.000 1.178 169 R HN -0.168 nan 8.270 nan 0.000 0.445 170 V N 1.412 121.371 119.914 0.075 0.000 2.709 170 V HA 0.786 4.907 4.120 0.001 0.000 0.308 170 V C -0.667 175.515 176.094 0.148 0.000 1.062 170 V CA -0.966 61.371 62.300 0.061 0.000 0.901 170 V CB 2.062 33.896 31.823 0.019 0.000 1.003 170 V HN 0.906 nan 8.190 nan 0.000 0.425 171 A N 3.833 126.719 122.820 0.110 0.000 2.330 171 A HA 0.895 5.216 4.320 0.001 0.000 0.327 171 A C -0.909 176.713 177.584 0.064 0.000 1.155 171 A CA -0.566 51.589 52.037 0.198 0.000 0.803 171 A CB 1.552 20.616 19.000 0.107 0.000 1.208 171 A HN 0.714 nan 8.150 nan 0.000 0.477 172 V N 2.973 122.959 119.914 0.120 0.000 2.448 172 V HA 0.428 4.548 4.120 0.001 0.000 0.295 172 V C -0.480 175.687 176.094 0.122 0.000 1.025 172 V CA -0.497 61.819 62.300 0.027 0.000 0.859 172 V CB 1.684 33.500 31.823 -0.012 0.000 0.988 172 V HN 0.643 nan 8.190 nan 0.000 0.431 173 V N 4.212 124.166 119.914 0.067 0.000 2.357 173 V HA 0.990 5.111 4.120 0.001 0.000 0.284 173 V C 0.530 176.725 176.094 0.168 0.000 1.018 173 V CA 0.405 62.804 62.300 0.164 0.000 0.841 173 V CB 0.874 32.771 31.823 0.125 0.000 0.991 173 V HN 1.223 nan 8.190 nan 0.000 0.437 174 G N 3.574 112.461 108.800 0.146 0.000 2.352 174 G HA2 0.544 4.505 3.960 0.001 0.000 0.302 174 G HA3 0.544 4.505 3.960 0.001 0.000 0.302 174 G C -0.397 174.540 174.900 0.061 0.000 1.370 174 G CA 0.148 45.308 45.100 0.100 0.000 0.918 174 G HN 1.128 nan 8.290 nan 0.000 0.610 175 A N -0.849 121.995 122.820 0.039 0.000 2.628 175 A HA 0.775 5.096 4.320 0.001 0.000 0.267 175 A C 1.023 178.607 177.584 -0.000 0.000 1.159 175 A CA 1.345 53.388 52.037 0.010 0.000 0.972 175 A CB 0.095 19.099 19.000 0.008 0.000 1.211 175 A HN 2.028 nan 8.150 nan 0.000 0.576 176 G N -1.493 107.314 108.800 0.012 0.000 2.642 176 G HA2 0.383 4.344 3.960 0.001 0.000 0.291 176 G HA3 0.383 4.344 3.960 0.001 0.000 0.291 176 G C 0.635 175.539 174.900 0.008 0.000 1.345 176 G CA 0.093 45.219 45.100 0.044 0.000 1.043 176 G HN 0.582 nan 8.290 nan 0.000 0.528 177 Y N -1.026 119.271 120.300 -0.005 0.000 2.293 177 Y HA 0.025 4.576 4.550 0.001 0.000 0.291 177 Y C 2.235 178.145 175.900 0.016 0.000 1.137 177 Y CA 1.264 59.347 58.100 -0.029 0.000 1.202 177 Y CB -0.337 38.143 38.460 0.033 0.000 0.990 177 Y HN 0.209 nan 8.280 nan 0.000 0.537 178 I N 1.021 121.127 120.570 -0.772 0.000 2.252 178 I HA -0.240 3.931 4.170 0.001 0.000 0.245 178 I C 2.811 178.794 176.117 -0.224 0.000 1.102 178 I CA 1.221 62.194 61.300 -0.545 0.000 1.385 178 I CB -0.628 37.075 38.000 -0.495 0.000 1.064 178 I HN 0.433 nan 8.210 nan 0.000 0.414 179 A N 0.326 123.057 122.820 -0.149 0.000 1.902 179 A HA -0.139 4.182 4.320 0.001 0.000 0.217 179 A C 2.421 179.962 177.584 -0.072 0.000 1.181 179 A CA 1.563 53.549 52.037 -0.086 0.000 0.623 179 A CB -0.902 18.079 19.000 -0.031 0.000 0.818 179 A HN 0.230 nan 8.150 nan 0.000 0.443 180 V N 0.156 120.036 119.914 -0.057 0.000 2.295 180 V HA -0.277 3.843 4.120 0.001 0.000 0.246 180 V C 2.440 178.542 176.094 0.013 0.000 1.049 180 V CA 2.333 64.615 62.300 -0.029 0.000 1.024 180 V CB -0.827 30.970 31.823 -0.042 0.000 0.648 180 V HN 0.636 nan 8.190 nan 0.000 0.447 181 E N -0.093 120.126 120.200 0.031 0.000 2.051 181 E HA -0.186 4.164 4.350 0.001 0.000 0.192 181 E C 2.258 178.889 176.600 0.052 0.000 0.991 181 E CA 1.297 57.762 56.400 0.108 0.000 0.799 181 E CB -0.194 29.588 29.700 0.137 0.000 0.748 181 E HN 0.490 nan 8.360 nan 0.000 0.449 182 L N 0.478 121.652 121.223 -0.083 0.000 2.056 182 L HA -0.142 4.199 4.340 0.001 0.000 0.207 182 L C 2.583 179.340 176.870 -0.188 0.000 1.078 182 L CA 0.878 55.571 54.840 -0.246 0.000 0.749 182 L CB -0.420 41.385 42.059 -0.423 0.000 0.901 182 L HN 0.142 nan 8.230 nan 0.000 0.433 183 A N 0.276 123.026 122.820 -0.116 0.000 1.902 183 A HA -0.112 4.209 4.320 0.001 0.000 0.217 183 A C 2.386 179.916 177.584 -0.091 0.000 1.181 183 A CA 1.673 53.654 52.037 -0.094 0.000 0.623 183 A CB -1.168 17.792 19.000 -0.067 0.000 0.818 183 A HN 0.437 nan 8.150 nan 0.000 0.443 184 G N -0.729 108.042 108.800 -0.049 0.000 2.408 184 G HA2 -0.064 3.897 3.960 0.001 0.000 0.217 184 G HA3 -0.064 3.897 3.960 0.001 0.000 0.217 184 G C 1.493 176.247 174.900 -0.243 0.000 1.150 184 G CA 1.152 46.164 45.100 -0.147 0.000 0.776 184 G HN 0.299 nan 8.290 nan 0.000 0.542 185 V N 1.019 120.962 119.914 0.048 0.000 2.307 185 V HA -0.116 4.005 4.120 0.001 0.000 0.245 185 V C 2.778 178.905 176.094 0.055 0.000 1.045 185 V CA 1.482 63.862 62.300 0.134 0.000 1.024 185 V CB -0.330 31.629 31.823 0.227 0.000 0.651 185 V HN 0.383 nan 8.190 nan 0.000 0.449 186 I N 0.478 121.056 120.570 0.014 0.000 2.226 186 I HA -0.261 3.910 4.170 0.001 0.000 0.245 186 I C 2.383 178.487 176.117 -0.022 0.000 1.100 186 I CA 2.047 63.374 61.300 0.044 0.000 1.374 186 I CB -0.479 37.524 38.000 0.006 0.000 1.057 186 I HN 0.415 nan 8.210 nan 0.000 0.413 187 N N 1.095 119.737 118.700 -0.097 0.000 2.084 187 N HA -0.146 4.595 4.740 0.001 0.000 0.190 187 N C 1.934 177.354 175.510 -0.150 0.000 1.030 187 N CA 1.720 54.688 53.050 -0.136 0.000 0.849 187 N CB -0.360 38.021 38.487 -0.177 0.000 1.012 187 N HN 0.271 nan 8.380 nan 0.000 0.423 188 G N 0.168 108.847 108.800 -0.202 0.000 2.450 188 G HA2 -0.163 3.797 3.960 0.001 0.000 0.220 188 G HA3 -0.163 3.797 3.960 0.001 0.000 0.220 188 G C 1.322 176.168 174.900 -0.092 0.000 1.130 188 G CA 0.560 45.564 45.100 -0.160 0.000 0.760 188 G HN 0.346 nan 8.290 nan 0.000 0.557 189 L N -0.011 121.187 121.223 -0.043 0.000 2.554 189 L HA 0.255 4.596 4.340 0.001 0.000 0.226 189 L C 2.047 178.882 176.870 -0.058 0.000 1.137 189 L CA 0.580 55.401 54.840 -0.031 0.000 0.863 189 L CB 0.162 42.309 42.059 0.145 0.000 0.985 189 L HN 0.411 nan 8.230 nan 0.000 0.451 190 G N -0.715 108.035 108.800 -0.083 0.000 2.192 190 G HA2 -0.174 3.787 3.960 0.001 0.000 0.193 190 G HA3 -0.174 3.787 3.960 0.001 0.000 0.193 190 G C 0.303 175.160 174.900 -0.072 0.000 0.999 190 G CA -0.172 44.862 45.100 -0.111 0.000 0.659 190 G HN 0.413 nan 8.290 nan 0.000 0.503 191 A N 0.025 122.816 122.820 -0.047 0.000 2.322 191 A HA 0.728 5.048 4.320 0.001 0.000 0.269 191 A C 0.372 177.914 177.584 -0.070 0.000 1.094 191 A CA -0.013 51.996 52.037 -0.046 0.000 0.807 191 A CB 0.409 19.393 19.000 -0.028 0.000 1.047 191 A HN 0.318 nan 8.150 nan 0.000 0.487 192 K N 1.591 121.951 120.400 -0.067 0.000 2.378 192 K HA 0.371 4.692 4.320 0.001 0.000 0.288 192 K C -0.493 176.007 176.600 -0.166 0.000 1.057 192 K CA 0.695 56.916 56.287 -0.111 0.000 0.971 192 K CB 0.482 32.949 32.500 -0.054 0.000 0.975 192 K HN 0.602 nan 8.250 nan 0.000 0.475 193 T N 3.308 117.704 114.554 -0.264 0.000 2.841 193 T HA 0.360 4.711 4.350 0.001 0.000 0.283 193 T C -0.788 173.689 174.700 -0.372 0.000 1.000 193 T CA -0.872 61.099 62.100 -0.215 0.000 0.977 193 T CB 0.754 69.542 68.868 -0.134 0.000 0.979 193 T HN 0.435 nan 8.240 nan 0.000 0.446 194 H N 1.911 120.992 119.070 0.017 0.000 2.529 194 H HA 0.507 5.064 4.556 0.001 0.000 0.348 194 H C -1.064 174.240 175.328 -0.040 0.000 1.079 194 H CA -0.782 55.263 56.048 -0.005 0.000 1.198 194 H CB 2.403 32.204 29.762 0.065 0.000 1.521 194 H HN 0.306 nan 8.280 nan 0.000 0.514 195 L N 3.498 124.702 121.223 -0.032 0.000 2.296 195 L HA 0.412 4.753 4.340 0.001 0.000 0.286 195 L C -1.524 175.279 176.870 -0.112 0.000 1.023 195 L CA -0.370 54.461 54.840 -0.014 0.000 0.812 195 L CB 0.450 42.484 42.059 -0.042 0.000 1.223 195 L HN 0.333 nan 8.230 nan 0.000 0.421 196 F N 5.536 125.545 119.950 0.099 0.000 2.403 196 F HA 0.567 5.096 4.527 0.002 0.000 0.355 196 F C 0.059 175.898 175.800 0.064 0.000 1.119 196 F CA -0.705 57.349 58.000 0.090 0.000 1.007 196 F CB 1.774 40.788 39.000 0.023 0.000 1.194 196 F HN 0.380 nan 8.300 nan 0.000 0.443 197 V N 1.619 121.632 119.914 0.165 0.000 2.667 197 V HA 0.571 4.692 4.120 0.001 0.000 0.308 197 V C 0.861 177.017 176.094 0.104 0.000 1.048 197 V CA -0.932 61.429 62.300 0.102 0.000 0.928 197 V CB 2.028 33.860 31.823 0.016 0.000 1.004 197 V HN 0.797 nan 8.190 nan 0.000 0.444 198 R N 0.877 121.427 120.500 0.083 0.000 2.115 198 R HA 0.110 4.451 4.340 0.001 0.000 0.226 198 R C 0.934 177.272 176.300 0.063 0.000 1.100 198 R CA 1.015 57.162 56.100 0.079 0.000 0.980 198 R CB 0.066 30.407 30.300 0.069 0.000 0.875 198 R HN 0.705 nan 8.270 nan 0.000 0.445 199 K N -0.962 119.455 120.400 0.028 0.000 1.932 199 K HA 0.124 4.445 4.320 0.001 0.000 0.262 199 K C 1.481 178.089 176.600 0.014 0.000 0.987 199 K CA -0.127 56.186 56.287 0.043 0.000 1.217 199 K CB -0.261 32.270 32.500 0.050 0.000 2.659 199 K HN 0.111 nan 8.250 nan 0.000 0.982 200 H N -0.925 118.168 119.070 0.039 0.000 2.482 200 H HA 0.428 4.984 4.556 0.001 0.000 0.286 200 H C 0.089 175.431 175.328 0.023 0.000 1.017 200 H CA 0.399 56.465 56.048 0.030 0.000 1.322 200 H CB 0.381 30.158 29.762 0.025 0.000 1.426 200 H HN 0.405 nan 8.280 nan 0.000 0.546 201 A N 0.557 122.989 122.820 -0.646 0.000 2.606 201 A HA 0.494 4.815 4.320 0.001 0.000 0.293 201 A C -2.858 174.574 177.584 -0.253 0.000 1.082 201 A CA -1.726 50.122 52.037 -0.316 0.000 0.685 201 A CB 1.126 20.009 19.000 -0.195 0.000 1.284 201 A HN 0.142 nan 8.150 nan 0.000 0.408 202 P HA 0.414 nan 4.420 nan 0.000 0.274 202 P C 0.081 177.314 177.300 -0.111 0.000 1.246 202 P CA 0.146 63.183 63.100 -0.105 0.000 0.795 202 P CB 0.501 32.150 31.700 -0.086 0.000 1.006 203 L N -1.064 120.098 121.223 -0.101 0.000 3.660 203 L HA -0.243 4.098 4.340 0.001 0.000 0.440 203 L C 1.718 178.627 176.870 0.065 0.000 1.262 203 L CA 0.226 54.999 54.840 -0.111 0.000 0.837 203 L CB -1.335 40.443 42.059 -0.470 0.000 1.689 203 L HN 0.517 nan 8.230 nan 0.000 0.890 204 R N 0.293 120.826 120.500 0.055 0.000 2.193 204 R HA -0.131 4.210 4.340 0.001 0.000 0.229 204 R C 2.143 178.545 176.300 0.169 0.000 1.110 204 R CA 1.595 57.751 56.100 0.092 0.000 0.988 204 R CB -0.083 30.241 30.300 0.040 0.000 0.871 204 R HN 0.764 nan 8.270 nan 0.000 0.458 205 S N -0.639 115.202 115.700 0.235 0.000 2.527 205 S HA 0.052 4.523 4.470 0.001 0.000 0.222 205 S C 0.490 175.202 174.600 0.186 0.000 0.985 205 S CA -0.084 58.233 58.200 0.196 0.000 0.921 205 S CB -0.024 63.284 63.200 0.180 0.000 0.772 205 S HN -0.042 nan 8.310 nan 0.000 0.529 206 F N 2.867 122.830 119.950 0.021 0.000 2.375 206 F HA 0.412 4.939 4.527 0.000 0.000 0.313 206 F C 0.955 176.733 175.800 -0.036 0.000 1.176 206 F CA -1.824 56.178 58.000 0.004 0.000 1.142 206 F CB 0.055 39.065 39.000 0.018 0.000 1.275 206 F HN 0.050 nan 8.300 nan 0.000 0.544 207 D N 1.545 121.951 120.400 0.011 0.000 2.506 207 D HA 0.010 4.651 4.640 0.001 0.000 0.234 207 D C -1.817 174.493 176.300 0.017 0.000 1.143 207 D CA -0.662 53.275 54.000 -0.105 0.000 0.871 207 D CB 0.927 41.509 40.800 -0.363 0.000 1.190 207 D HN 0.134 nan 8.370 nan 0.000 0.459 208 P HA -0.162 nan 4.420 nan 0.000 0.218 208 P C 1.409 178.736 177.300 0.045 0.000 1.148 208 P CA 0.959 64.087 63.100 0.047 0.000 0.822 208 P CB -0.027 31.692 31.700 0.031 0.000 0.784 209 M N -1.340 118.277 119.600 0.028 0.000 2.202 209 M HA -0.169 4.311 4.480 0.001 0.000 0.262 209 M C 1.671 178.000 176.300 0.049 0.000 1.063 209 M CA 1.882 57.205 55.300 0.038 0.000 1.097 209 M CB -0.461 32.165 32.600 0.042 0.000 1.382 209 M HN -0.104 nan 8.290 nan 0.000 0.413 210 I N -0.243 120.368 120.570 0.068 0.000 2.277 210 I HA -0.238 3.933 4.170 0.001 0.000 0.243 210 I C 2.492 178.634 176.117 0.041 0.000 1.094 210 I CA 1.418 62.764 61.300 0.077 0.000 1.393 210 I CB -0.302 37.795 38.000 0.161 0.000 1.078 210 I HN 0.398 nan 8.210 nan 0.000 0.417 211 S N 0.161 115.891 115.700 0.051 0.000 2.402 211 S HA -0.144 4.326 4.470 0.001 0.000 0.229 211 S C 1.738 176.355 174.600 0.028 0.000 1.021 211 S CA 0.857 59.070 58.200 0.021 0.000 0.974 211 S CB -0.483 62.745 63.200 0.047 0.000 0.800 211 S HN 0.447 nan 8.310 nan 0.000 0.484 212 E N 1.216 121.443 120.200 0.045 0.000 2.051 212 E HA -0.096 4.255 4.350 0.001 0.000 0.192 212 E C 2.118 178.731 176.600 0.022 0.000 0.991 212 E CA 1.680 58.103 56.400 0.038 0.000 0.799 212 E CB -0.418 29.305 29.700 0.038 0.000 0.748 212 E HN 0.553 nan 8.360 nan 0.000 0.449 213 T N 1.601 116.166 114.554 0.018 0.000 2.821 213 T HA -0.129 4.222 4.350 0.001 0.000 0.267 213 T C 1.828 176.530 174.700 0.003 0.000 1.046 213 T CA 0.648 62.752 62.100 0.008 0.000 1.139 213 T CB -0.196 68.674 68.868 0.003 0.000 0.871 213 T HN 0.014 nan 8.240 nan 0.000 0.454 214 L N 1.525 122.747 121.223 -0.003 0.000 2.042 214 L HA -0.051 4.290 4.340 0.001 0.000 0.210 214 L C 2.429 179.291 176.870 -0.013 0.000 1.076 214 L CA 1.470 56.303 54.840 -0.013 0.000 0.749 214 L CB -0.785 41.253 42.059 -0.035 0.000 0.893 214 L HN 0.073 nan 8.230 nan 0.000 0.432 215 V N -0.296 119.612 119.914 -0.011 0.000 2.332 215 V HA -0.334 3.786 4.120 0.001 0.000 0.248 215 V C 2.531 178.618 176.094 -0.011 0.000 1.055 215 V CA 2.100 64.392 62.300 -0.014 0.000 1.038 215 V CB -0.698 31.125 31.823 -0.000 0.000 0.651 215 V HN 0.513 nan 8.190 nan 0.000 0.450 216 E N -0.257 119.942 120.200 -0.000 0.000 2.070 216 E HA -0.213 4.137 4.350 0.001 0.000 0.197 216 E C 2.260 178.864 176.600 0.006 0.000 1.004 216 E CA 1.787 58.190 56.400 0.004 0.000 0.805 216 E CB -0.240 29.466 29.700 0.010 0.000 0.744 216 E HN 0.455 nan 8.360 nan 0.000 0.451 217 V N 0.983 120.903 119.914 0.011 0.000 2.358 217 V HA -0.272 3.848 4.120 0.001 0.000 0.246 217 V C 2.268 178.366 176.094 0.006 0.000 1.047 217 V CA 1.632 63.947 62.300 0.024 0.000 1.035 217 V CB -0.344 31.500 31.823 0.035 0.000 0.658 217 V HN 0.331 nan 8.190 nan 0.000 0.452 218 M N 0.020 119.611 119.600 -0.015 0.000 2.213 218 M HA -0.155 4.326 4.480 0.001 0.000 0.263 218 M C 1.997 178.265 176.300 -0.053 0.000 1.062 218 M CA 1.518 56.793 55.300 -0.042 0.000 1.105 218 M CB -0.521 32.042 32.600 -0.060 0.000 1.385 218 M HN 0.381 nan 8.290 nan 0.000 0.417 219 N N 0.607 119.283 118.700 -0.040 0.000 2.270 219 N HA -0.028 4.713 4.740 0.001 0.000 0.181 219 N C 1.634 177.128 175.510 -0.027 0.000 1.016 219 N CA 1.527 54.551 53.050 -0.044 0.000 0.870 219 N CB -0.300 38.168 38.487 -0.032 0.000 0.979 219 N HN 0.321 nan 8.380 nan 0.000 0.431 220 A N 0.927 123.743 122.820 -0.007 0.000 1.935 220 A HA -0.034 4.287 4.320 0.001 0.000 0.214 220 A C 1.317 178.910 177.584 0.014 0.000 1.178 220 A CA 1.048 53.093 52.037 0.012 0.000 0.640 220 A CB 0.001 19.023 19.000 0.037 0.000 0.825 220 A HN 0.462 nan 8.150 nan 0.000 0.447 221 E N -1.442 118.758 120.200 0.001 0.000 2.759 221 E HA 0.440 4.791 4.350 0.001 0.000 0.220 221 E C 0.519 177.086 176.600 -0.055 0.000 0.974 221 E CA -0.027 56.365 56.400 -0.014 0.000 1.148 221 E CB -0.043 29.658 29.700 0.002 0.000 1.059 221 E HN 0.853 nan 8.360 nan 0.000 0.493 222 G N 2.865 111.623 108.800 -0.070 0.000 2.699 222 G HA2 -0.155 3.806 3.960 0.001 0.000 0.686 222 G HA3 -0.155 3.806 3.960 0.001 0.000 0.686 222 G C -2.921 171.914 174.900 -0.108 0.000 1.301 222 G CA -0.613 44.423 45.100 -0.107 0.000 0.816 222 G HN 0.038 nan 8.290 nan 0.000 0.595 223 P HA 0.201 nan 4.420 nan 0.000 0.272 223 P C -0.219 176.977 177.300 -0.174 0.000 1.240 223 P CA -0.224 62.783 63.100 -0.154 0.000 0.791 223 P CB 0.667 32.286 31.700 -0.135 0.000 0.978 224 Q N 0.793 120.453 119.800 -0.233 0.000 2.262 224 Q HA 0.162 4.503 4.340 0.001 0.000 0.272 224 Q C -0.667 175.123 176.000 -0.350 0.000 1.076 224 Q CA -0.396 55.240 55.803 -0.278 0.000 0.905 224 Q CB -0.038 28.541 28.738 -0.265 0.000 1.182 224 Q HN 0.292 nan 8.270 nan 0.000 0.390 225 L N 5.893 126.905 121.223 -0.350 0.000 2.292 225 L HA 0.285 4.626 4.340 0.001 0.000 0.284 225 L C -1.198 175.406 176.870 -0.443 0.000 1.065 225 L CA 0.067 54.729 54.840 -0.297 0.000 0.806 225 L CB 0.963 42.921 42.059 -0.168 0.000 1.175 225 L HN 0.635 nan 8.230 nan 0.000 0.431 226 H N 3.582 122.494 119.070 -0.264 0.000 2.727 226 H HA 0.363 4.920 4.556 0.002 0.000 0.330 226 H C -0.415 174.868 175.328 -0.074 0.000 0.986 226 H CA -0.468 55.455 56.048 -0.207 0.000 1.251 226 H CB 1.294 30.793 29.762 -0.438 0.000 1.493 226 H HN 0.711 nan 8.280 nan 0.000 0.515 227 T N -0.115 114.489 114.554 0.082 0.000 2.912 227 T HA 0.116 4.467 4.350 0.001 0.000 0.280 227 T C 0.698 175.464 174.700 0.111 0.000 0.989 227 T CA -0.938 61.207 62.100 0.076 0.000 0.995 227 T CB 0.813 69.713 68.868 0.053 0.000 1.077 227 T HN 0.611 nan 8.240 nan 0.000 0.531 228 N N -0.313 118.446 118.700 0.098 0.000 2.716 228 N HA -0.149 4.592 4.740 0.001 0.000 0.250 228 N C -0.358 175.222 175.510 0.116 0.000 1.033 228 N CA 0.863 53.972 53.050 0.098 0.000 0.727 228 N CB -1.565 36.974 38.487 0.088 0.000 0.950 228 N HN 1.087 nan 8.380 nan 0.000 0.541 229 A N 0.605 123.513 122.820 0.147 0.000 2.253 229 A HA 0.664 4.984 4.320 0.001 0.000 0.316 229 A C 0.435 178.098 177.584 0.130 0.000 1.327 229 A CA -0.473 51.674 52.037 0.182 0.000 0.917 229 A CB 0.574 19.779 19.000 0.342 0.000 1.162 229 A HN 0.309 nan 8.150 nan 0.000 0.535 230 I N 4.522 125.144 120.570 0.087 0.000 2.354 230 I HA 0.271 4.441 4.170 0.001 0.000 0.286 230 I C -2.407 173.735 176.117 0.042 0.000 1.007 230 I CA -2.242 59.096 61.300 0.064 0.000 1.167 230 I CB 2.196 40.226 38.000 0.050 0.000 1.320 230 I HN 0.388 nan 8.210 nan 0.000 0.458 231 P HA 0.059 nan 4.420 nan 0.000 0.267 231 P C 0.080 177.398 177.300 0.030 0.000 1.205 231 P CA -0.049 63.078 63.100 0.045 0.000 0.765 231 P CB 1.042 32.840 31.700 0.163 0.000 0.828 232 K N 2.541 122.951 120.400 0.018 0.000 2.306 232 K HA 0.407 4.728 4.320 0.001 0.000 0.200 232 K C 0.107 176.721 176.600 0.023 0.000 1.083 232 K CA 0.377 56.672 56.287 0.013 0.000 0.959 232 K CB 0.512 33.015 32.500 0.005 0.000 0.994 232 K HN 0.518 nan 8.250 nan 0.000 0.492 233 A N 0.282 123.125 122.820 0.039 0.000 2.586 233 A HA 0.519 4.840 4.320 0.001 0.000 0.291 233 A C -1.731 175.905 177.584 0.088 0.000 1.062 233 A CA -0.705 51.371 52.037 0.065 0.000 0.666 233 A CB 1.705 20.733 19.000 0.046 0.000 1.281 233 A HN -0.077 nan 8.150 nan 0.000 0.421 234 V N 0.591 120.595 119.914 0.150 0.000 2.540 234 V HA 0.627 4.748 4.120 0.001 0.000 0.302 234 V C -0.512 175.674 176.094 0.154 0.000 1.035 234 V CA -0.637 61.757 62.300 0.155 0.000 0.873 234 V CB 1.573 33.564 31.823 0.281 0.000 0.992 234 V HN 0.753 nan 8.190 nan 0.000 0.428 235 V N 4.233 124.155 119.914 0.013 0.000 2.417 235 V HA 0.421 4.542 4.120 0.001 0.000 0.291 235 V C 0.048 175.993 176.094 -0.248 0.000 1.024 235 V CA -0.873 61.389 62.300 -0.062 0.000 0.861 235 V CB 1.830 33.623 31.823 -0.049 0.000 0.985 235 V HN 0.868 nan 8.190 nan 0.000 0.436 236 K N 4.221 124.332 120.400 -0.483 0.000 2.258 236 K HA 0.358 4.679 4.320 0.001 0.000 0.284 236 K C 0.109 176.547 176.600 -0.269 0.000 1.051 236 K CA -0.196 55.754 56.287 -0.562 0.000 0.923 236 K CB 0.505 32.453 32.500 -0.921 0.000 1.046 236 K HN 0.774 nan 8.250 nan 0.000 0.474 237 N N 1.058 119.642 118.700 -0.193 0.000 2.434 237 N HA 0.085 4.825 4.740 0.001 0.000 0.266 237 N C 0.747 176.196 175.510 -0.101 0.000 1.223 237 N CA -0.541 52.437 53.050 -0.120 0.000 0.972 237 N CB 0.929 39.360 38.487 -0.093 0.000 1.207 237 N HN 0.468 nan 8.380 nan 0.000 0.525 238 T N -0.049 114.463 114.554 -0.069 0.000 2.684 238 T HA -0.194 4.156 4.350 0.001 0.000 0.267 238 T C 1.103 175.773 174.700 -0.050 0.000 1.036 238 T CA 1.642 63.710 62.100 -0.052 0.000 1.148 238 T CB -0.413 68.432 68.868 -0.038 0.000 0.863 238 T HN 0.727 nan 8.240 nan 0.000 0.436 239 D N 0.674 121.044 120.400 -0.050 0.000 2.378 239 D HA 0.135 4.776 4.640 0.001 0.000 0.227 239 D C 1.567 177.837 176.300 -0.051 0.000 1.012 239 D CA 0.971 54.945 54.000 -0.044 0.000 0.905 239 D CB -0.583 40.193 40.800 -0.039 0.000 0.895 239 D HN 0.578 nan 8.370 nan 0.000 0.532 240 G N -0.074 108.685 108.800 -0.069 0.000 2.278 240 G HA2 -0.264 3.697 3.960 0.001 0.000 0.210 240 G HA3 -0.264 3.697 3.960 0.001 0.000 0.210 240 G C 0.515 175.360 174.900 -0.092 0.000 1.000 240 G CA 0.285 45.340 45.100 -0.075 0.000 0.635 240 G HN 0.779 nan 8.290 nan 0.000 0.495 241 S N 0.491 116.140 115.700 -0.085 0.000 2.606 241 S HA 0.725 5.196 4.470 0.001 0.000 0.257 241 S C 0.249 174.775 174.600 -0.124 0.000 1.327 241 S CA -0.202 57.945 58.200 -0.088 0.000 0.984 241 S CB 1.288 64.448 63.200 -0.067 0.000 0.941 241 S HN 0.790 nan 8.310 nan 0.000 0.576 242 L N 0.367 121.519 121.223 -0.117 0.000 2.362 242 L HA 0.529 4.869 4.340 0.001 0.000 0.271 242 L C -0.445 176.354 176.870 -0.119 0.000 1.002 242 L CA -0.667 54.089 54.840 -0.141 0.000 0.818 242 L CB 2.353 44.339 42.059 -0.122 0.000 1.298 242 L HN 0.693 nan 8.230 nan 0.000 0.420 243 T N 3.152 117.637 114.554 -0.116 0.000 2.809 243 T HA 0.416 4.767 4.350 0.001 0.000 0.284 243 T C -0.640 173.991 174.700 -0.114 0.000 0.992 243 T CA -0.366 61.669 62.100 -0.109 0.000 0.957 243 T CB 1.550 70.366 68.868 -0.086 0.000 0.942 243 T HN 0.245 nan 8.240 nan 0.000 0.439 244 L N 3.912 125.031 121.223 -0.174 0.000 2.305 244 L HA 0.506 4.846 4.340 0.001 0.000 0.281 244 L C -0.143 176.615 176.870 -0.187 0.000 1.085 244 L CA 0.130 54.843 54.840 -0.212 0.000 0.813 244 L CB 0.489 42.294 42.059 -0.423 0.000 1.157 244 L HN 0.572 nan 8.230 nan 0.000 0.436 245 E N 5.448 125.579 120.200 -0.114 0.000 2.171 245 E HA 0.480 4.831 4.350 0.001 0.000 0.271 245 E C -1.138 175.419 176.600 -0.072 0.000 0.916 245 E CA -0.647 55.705 56.400 -0.079 0.000 0.774 245 E CB 1.882 31.561 29.700 -0.036 0.000 1.128 245 E HN 0.574 nan 8.360 nan 0.000 0.403 246 L N 1.895 123.083 121.223 -0.058 0.000 2.358 246 L HA 0.286 4.626 4.340 0.001 0.000 0.268 246 L C 1.603 178.473 176.870 0.001 0.000 1.032 246 L CA -0.540 54.284 54.840 -0.026 0.000 0.805 246 L CB 0.899 42.958 42.059 -0.001 0.000 1.253 246 L HN 0.640 nan 8.230 nan 0.000 0.452 247 E N 0.820 121.029 120.200 0.014 0.000 2.085 247 E HA -0.243 4.107 4.350 0.001 0.000 0.194 247 E C 0.869 177.482 176.600 0.021 0.000 0.994 247 E CA 1.859 58.269 56.400 0.018 0.000 0.801 247 E CB 0.094 29.808 29.700 0.023 0.000 0.743 247 E HN 0.793 nan 8.360 nan 0.000 0.453 248 D N -1.447 118.972 120.400 0.031 0.000 2.352 248 D HA 0.004 4.645 4.640 0.001 0.000 0.232 248 D C 1.136 177.452 176.300 0.028 0.000 1.055 248 D CA 0.856 54.875 54.000 0.032 0.000 0.891 248 D CB 0.278 41.105 40.800 0.044 0.000 0.897 248 D HN 0.274 nan 8.370 nan 0.000 0.529 249 G N -0.185 108.627 108.800 0.020 0.000 2.194 249 G HA2 -0.297 3.664 3.960 0.001 0.000 0.236 249 G HA3 -0.297 3.664 3.960 0.001 0.000 0.236 249 G C 0.399 175.308 174.900 0.015 0.000 0.987 249 G CA -0.173 44.936 45.100 0.014 0.000 0.635 249 G HN 0.452 nan 8.290 nan 0.000 0.520 250 R N 0.888 121.404 120.500 0.027 0.000 2.738 250 R HA 0.534 4.875 4.340 0.001 0.000 0.268 250 R C 0.456 176.753 176.300 -0.005 0.000 1.062 250 R CA 0.882 57.000 56.100 0.030 0.000 1.158 250 R CB 0.783 31.126 30.300 0.071 0.000 1.046 250 R HN 0.600 nan 8.270 nan 0.000 0.493 251 S N 0.263 115.951 115.700 -0.020 0.000 2.564 251 S HA 0.523 4.993 4.470 0.001 0.000 0.274 251 S C -1.295 173.257 174.600 -0.080 0.000 1.124 251 S CA -1.056 57.105 58.200 -0.065 0.000 0.869 251 S CB 2.570 65.740 63.200 -0.051 0.000 1.105 251 S HN 0.538 nan 8.310 nan 0.000 0.472 252 E N 0.340 120.458 120.200 -0.137 0.000 2.290 252 E HA 0.577 4.928 4.350 0.001 0.000 0.274 252 E C -1.546 174.967 176.600 -0.145 0.000 0.889 252 E CA -0.275 56.034 56.400 -0.151 0.000 0.760 252 E CB 2.185 31.779 29.700 -0.176 0.000 1.206 252 E HN 0.693 nan 8.360 nan 0.000 0.419 253 T N 3.068 117.559 114.554 -0.105 0.000 2.767 253 T HA 0.601 4.952 4.350 0.001 0.000 0.284 253 T C -0.348 174.319 174.700 -0.056 0.000 0.973 253 T CA -0.523 61.528 62.100 -0.081 0.000 0.996 253 T CB 0.599 69.433 68.868 -0.057 0.000 0.927 253 T HN 0.403 nan 8.240 nan 0.000 0.456 254 V N 0.324 120.204 119.914 -0.056 0.000 3.141 254 V HA 0.604 4.724 4.120 0.001 0.000 0.312 254 V C -0.078 175.994 176.094 -0.037 0.000 1.157 254 V CA -0.920 61.370 62.300 -0.016 0.000 1.041 254 V CB 2.187 34.011 31.823 0.002 0.000 1.071 254 V HN 0.636 nan 8.190 nan 0.000 0.441 255 D N -0.335 120.050 120.400 -0.026 0.000 2.346 255 D HA 0.171 4.812 4.640 0.001 0.000 0.206 255 D C 0.289 176.560 176.300 -0.048 0.000 1.001 255 D CA 1.138 55.113 54.000 -0.043 0.000 0.871 255 D CB 1.003 41.778 40.800 -0.043 0.000 0.943 255 D HN 0.669 nan 8.370 nan 0.000 0.518 256 C N 0.927 120.199 119.300 -0.046 0.000 2.880 256 C HA 0.679 5.140 4.460 0.001 0.000 0.320 256 C C -1.903 173.036 174.990 -0.084 0.000 1.176 256 C CA -0.917 58.070 59.018 -0.052 0.000 1.390 256 C CB 0.802 28.523 27.740 -0.032 0.000 1.846 256 C HN 0.176 nan 8.230 nan 0.000 0.478 257 L N 6.176 127.313 121.223 -0.144 0.000 2.409 257 L HA 0.800 5.141 4.340 0.001 0.000 0.272 257 L C -1.262 175.391 176.870 -0.361 0.000 0.980 257 L CA -0.239 54.432 54.840 -0.283 0.000 0.826 257 L CB 1.438 43.254 42.059 -0.406 0.000 1.268 257 L HN 0.695 nan 8.230 nan 0.000 0.407 258 I N 4.420 124.792 120.570 -0.331 0.000 2.362 258 I HA 0.280 4.451 4.170 0.001 0.000 0.289 258 I C -1.053 174.892 176.117 -0.287 0.000 0.994 258 I CA -0.360 60.795 61.300 -0.242 0.000 1.158 258 I CB 1.114 39.053 38.000 -0.101 0.000 1.315 258 I HN 0.641 nan 8.210 nan 0.000 0.451 259 W N 5.803 127.140 121.300 0.061 0.000 2.345 259 W HA 0.503 5.164 4.660 0.001 0.000 0.308 259 W C 0.446 176.970 176.519 0.007 0.000 1.273 259 W CA -0.480 56.891 57.345 0.043 0.000 1.243 259 W CB 0.902 30.412 29.460 0.083 0.000 1.260 259 W HN 0.545 nan 8.180 nan 0.000 0.509 260 A N 4.829 127.770 122.820 0.202 0.000 3.234 260 A HA 0.237 4.558 4.320 0.001 0.000 0.247 260 A C 0.617 178.248 177.584 0.079 0.000 0.938 260 A CA -0.436 51.652 52.037 0.086 0.000 1.039 260 A CB -0.704 18.299 19.000 0.005 0.000 1.197 260 A HN 0.787 nan 8.150 nan 0.000 0.498 261 I N -3.599 117.038 120.570 0.112 0.000 2.852 261 I HA 0.577 4.748 4.170 0.001 0.000 0.264 261 I C 0.840 176.984 176.117 0.045 0.000 1.179 261 I CA 0.575 61.926 61.300 0.085 0.000 1.480 261 I CB 0.400 38.453 38.000 0.088 0.000 1.111 261 I HN 0.386 nan 8.210 nan 0.000 0.441 262 G N 0.613 109.428 108.800 0.024 0.000 2.322 262 G HA2 0.538 4.499 3.960 0.001 0.000 0.295 262 G HA3 0.538 4.499 3.960 0.001 0.000 0.295 262 G C -1.636 173.273 174.900 0.015 0.000 1.369 262 G CA -1.065 44.054 45.100 0.031 0.000 0.821 262 G HN 0.126 nan 8.290 nan 0.000 0.536 263 R N -0.122 120.406 120.500 0.048 0.000 2.725 263 R HA 0.531 4.872 4.340 0.001 0.000 0.277 263 R C -0.753 175.586 176.300 0.064 0.000 0.987 263 R CA -0.866 55.264 56.100 0.050 0.000 0.901 263 R CB 2.601 32.956 30.300 0.092 0.000 1.207 263 R HN 0.786 nan 8.270 nan 0.000 0.463 264 E N 2.529 122.745 120.200 0.027 0.000 2.244 264 E HA 0.506 4.857 4.350 0.001 0.000 0.266 264 E C -2.595 173.994 176.600 -0.020 0.000 0.914 264 E CA -2.403 53.984 56.400 -0.020 0.000 0.794 264 E CB 2.119 31.785 29.700 -0.057 0.000 1.210 264 E HN 0.179 nan 8.360 nan 0.000 0.414 265 P HA 0.043 nan 4.420 nan 0.000 0.271 265 P C -0.776 176.514 177.300 -0.017 0.000 1.218 265 P CA -0.226 62.836 63.100 -0.062 0.000 0.780 265 P CB 0.854 32.401 31.700 -0.254 0.000 0.901 266 A N 2.957 125.804 122.820 0.044 0.000 3.079 266 A HA 0.270 4.591 4.320 0.001 0.000 0.315 266 A C 0.443 178.072 177.584 0.075 0.000 1.334 266 A CA -0.376 51.701 52.037 0.067 0.000 1.048 266 A CB -0.970 18.088 19.000 0.096 0.000 1.156 266 A HN 0.418 nan 8.150 nan 0.000 0.523 267 N N 0.543 119.273 118.700 0.050 0.000 2.170 267 N HA -0.005 4.736 4.740 0.001 0.000 0.222 267 N C 0.238 175.789 175.510 0.069 0.000 1.218 267 N CA 0.371 53.458 53.050 0.062 0.000 0.889 267 N CB 0.763 39.273 38.487 0.039 0.000 1.083 267 N HN 0.759 nan 8.380 nan 0.000 0.520 268 D N -1.161 119.281 120.400 0.071 0.000 2.354 268 D HA 0.041 4.682 4.640 0.001 0.000 0.209 268 D C 0.559 176.916 176.300 0.095 0.000 1.015 268 D CA 0.371 54.408 54.000 0.061 0.000 0.867 268 D CB 0.117 40.936 40.800 0.030 0.000 0.933 268 D HN -0.098 nan 8.370 nan 0.000 0.520 269 N N 0.446 119.245 118.700 0.165 0.000 2.291 269 N HA 0.158 4.899 4.740 0.001 0.000 0.244 269 N C 0.777 176.480 175.510 0.321 0.000 1.216 269 N CA -0.047 53.121 53.050 0.196 0.000 0.879 269 N CB 0.815 39.391 38.487 0.149 0.000 1.167 269 N HN 0.381 nan 8.380 nan 0.000 0.515 270 I N -3.261 117.466 120.570 0.261 0.000 4.009 270 I HA 0.300 4.471 4.170 0.001 0.000 0.331 270 I C 0.100 176.383 176.117 0.278 0.000 1.462 270 I CA -0.219 61.231 61.300 0.250 0.000 1.117 270 I CB -0.216 37.871 38.000 0.146 0.000 1.091 270 I HN -0.075 nan 8.210 nan 0.000 0.410 271 N N 2.087 120.909 118.700 0.203 0.000 2.727 271 N HA -0.165 4.575 4.740 0.001 0.000 0.251 271 N C 0.642 176.225 175.510 0.121 0.000 1.040 271 N CA 0.027 53.172 53.050 0.158 0.000 0.712 271 N CB -0.521 38.067 38.487 0.168 0.000 0.912 271 N HN 0.541 nan 8.380 nan 0.000 0.545 272 L N 0.327 121.584 121.223 0.056 0.000 2.131 272 L HA -0.184 4.156 4.340 0.001 0.000 0.210 272 L C 1.990 178.766 176.870 -0.156 0.000 1.092 272 L CA 1.468 56.238 54.840 -0.117 0.000 0.759 272 L CB -0.301 41.716 42.059 -0.070 0.000 0.903 272 L HN 0.363 nan 8.230 nan 0.000 0.435 273 E N 0.690 120.852 120.200 -0.062 0.000 2.086 273 E HA -0.264 4.087 4.350 0.001 0.000 0.200 273 E C 2.248 178.809 176.600 -0.066 0.000 1.012 273 E CA 1.576 57.945 56.400 -0.052 0.000 0.812 273 E CB -0.528 29.162 29.700 -0.016 0.000 0.743 273 E HN 0.479 nan 8.360 nan 0.000 0.453 274 A N 0.836 123.629 122.820 -0.044 0.000 1.940 274 A HA -0.073 4.247 4.320 0.001 0.000 0.219 274 A C 2.328 179.862 177.584 -0.084 0.000 1.176 274 A CA 1.993 54.014 52.037 -0.026 0.000 0.631 274 A CB -0.723 18.303 19.000 0.042 0.000 0.814 274 A HN 0.302 nan 8.150 nan 0.000 0.446 275 A N -2.372 120.311 122.820 -0.227 0.000 2.072 275 A HA 0.407 4.727 4.320 0.001 0.000 0.216 275 A C 1.904 179.341 177.584 -0.245 0.000 1.156 275 A CA 1.303 53.137 52.037 -0.339 0.000 0.701 275 A CB -0.665 17.800 19.000 -0.890 0.000 0.816 275 A HN 1.906 nan 8.150 nan 0.000 0.458 276 G N -1.556 107.128 108.800 -0.193 0.000 2.141 276 G HA2 -0.180 3.781 3.960 0.001 0.000 0.242 276 G HA3 -0.180 3.781 3.960 0.001 0.000 0.242 276 G C 0.165 174.985 174.900 -0.134 0.000 0.982 276 G CA 0.090 45.112 45.100 -0.131 0.000 0.662 276 G HN 0.736 nan 8.290 nan 0.000 0.527 277 V N 2.129 121.934 119.914 -0.182 0.000 2.555 277 V HA 0.408 4.529 4.120 0.001 0.000 0.286 277 V C 0.967 177.012 176.094 -0.082 0.000 1.044 277 V CA 0.520 62.735 62.300 -0.142 0.000 1.026 277 V CB 1.297 33.004 31.823 -0.193 0.000 0.981 277 V HN 0.562 nan 8.190 nan 0.000 0.480 278 K N 2.908 123.278 120.400 -0.050 0.000 2.156 278 K HA 0.667 4.988 4.320 0.001 0.000 0.271 278 K C -0.254 176.343 176.600 -0.005 0.000 0.995 278 K CA -0.533 55.738 56.287 -0.027 0.000 0.890 278 K CB 1.476 33.963 32.500 -0.021 0.000 1.073 278 K HN 0.666 nan 8.250 nan 0.000 0.454 279 T N -0.367 114.187 114.554 0.001 0.000 2.940 279 T HA 0.283 4.634 4.350 0.001 0.000 0.288 279 T C 0.065 174.781 174.700 0.027 0.000 1.033 279 T CA -1.002 61.111 62.100 0.022 0.000 1.033 279 T CB 1.078 69.951 68.868 0.009 0.000 1.079 279 T HN 0.787 nan 8.240 nan 0.000 0.496 280 N N 0.414 119.147 118.700 0.055 0.000 2.431 280 N HA 0.196 4.937 4.740 0.001 0.000 0.289 280 N C 0.802 176.333 175.510 0.035 0.000 1.277 280 N CA -0.705 52.377 53.050 0.054 0.000 0.972 280 N CB -0.008 38.534 38.487 0.092 0.000 1.143 280 N HN 0.777 nan 8.380 nan 0.000 0.578 281 E N -0.732 119.491 120.200 0.038 0.000 2.153 281 E HA -0.140 4.211 4.350 0.001 0.000 0.194 281 E C 0.736 177.339 176.600 0.005 0.000 0.988 281 E CA 1.193 57.605 56.400 0.019 0.000 0.811 281 E CB -0.163 29.552 29.700 0.025 0.000 0.746 281 E HN 0.514 nan 8.360 nan 0.000 0.466 282 K N -0.634 119.782 120.400 0.027 0.000 2.444 282 K HA 0.143 4.464 4.320 0.001 0.000 0.193 282 K C 0.993 177.455 176.600 -0.229 0.000 1.024 282 K CA 0.593 56.857 56.287 -0.039 0.000 1.077 282 K CB 0.829 33.389 32.500 0.099 0.000 0.833 282 K HN 0.231 nan 8.250 nan 0.000 0.517 283 G N -0.311 108.394 108.800 -0.158 0.000 2.176 283 G HA2 -0.269 3.692 3.960 0.001 0.000 0.232 283 G HA3 -0.269 3.692 3.960 0.001 0.000 0.232 283 G C -0.432 174.334 174.900 -0.224 0.000 0.986 283 G CA -0.478 44.508 45.100 -0.189 0.000 0.643 283 G HN 0.181 nan 8.290 nan 0.000 0.522 284 Y N 0.263 120.573 120.300 0.017 0.000 2.301 284 Y HA 0.607 5.158 4.550 0.001 0.000 0.328 284 Y C 1.514 177.423 175.900 0.015 0.000 1.242 284 Y CA -0.715 57.397 58.100 0.020 0.000 1.323 284 Y CB 0.567 39.035 38.460 0.014 0.000 1.266 284 Y HN 0.129 nan 8.280 nan 0.000 0.527 285 I N 2.538 123.224 120.570 0.194 0.000 2.441 285 I HA 0.087 4.258 4.170 0.001 0.000 0.287 285 I C -0.554 175.622 176.117 0.098 0.000 1.049 285 I CA -0.442 60.926 61.300 0.112 0.000 1.381 285 I CB 0.534 38.592 38.000 0.096 0.000 1.409 285 I HN 0.199 nan 8.210 nan 0.000 0.523 286 V N 7.654 127.605 119.914 0.061 0.000 2.488 286 V HA 0.238 4.358 4.120 0.001 0.000 0.277 286 V C 0.242 176.353 176.094 0.030 0.000 1.046 286 V CA -0.299 62.023 62.300 0.037 0.000 0.986 286 V CB 1.093 32.931 31.823 0.024 0.000 0.989 286 V HN 0.561 nan 8.190 nan 0.000 0.475 287 V N 1.784 121.709 119.914 0.019 0.000 3.001 287 V HA 0.819 4.940 4.120 0.001 0.000 0.314 287 V C -0.462 175.640 176.094 0.012 0.000 1.099 287 V CA -0.934 61.388 62.300 0.036 0.000 0.989 287 V CB 2.138 33.997 31.823 0.061 0.000 1.040 287 V HN 0.765 nan 8.190 nan 0.000 0.434 288 D N 1.148 121.573 120.400 0.043 0.000 2.496 288 D HA 0.196 4.837 4.640 0.001 0.000 0.283 288 D C 1.067 177.353 176.300 -0.025 0.000 1.214 288 D CA -0.220 53.790 54.000 0.017 0.000 1.089 288 D CB 0.639 41.483 40.800 0.073 0.000 1.141 288 D HN 0.730 nan 8.370 nan 0.000 0.580 289 K N -1.291 119.031 120.400 -0.130 0.000 2.280 289 K HA -0.163 4.158 4.320 0.001 0.000 0.202 289 K C 0.499 176.877 176.600 -0.370 0.000 1.047 289 K CA 1.019 57.114 56.287 -0.320 0.000 0.942 289 K CB -0.220 31.938 32.500 -0.570 0.000 0.739 289 K HN 0.436 nan 8.250 nan 0.000 0.457 290 Y N 0.736 121.073 120.300 0.062 0.000 2.555 290 Y HA 0.196 4.747 4.550 0.001 0.000 0.259 290 Y C 0.031 176.002 175.900 0.119 0.000 1.179 290 Y CA -0.506 57.645 58.100 0.085 0.000 1.230 290 Y CB 0.784 39.266 38.460 0.036 0.000 1.146 290 Y HN 0.059 nan 8.280 nan 0.000 0.526 291 Q N -1.316 118.623 119.800 0.232 0.000 2.465 291 Q HA -0.213 4.128 4.340 0.001 0.000 0.248 291 Q C -1.043 175.141 176.000 0.307 0.000 0.819 291 Q CA 0.485 56.429 55.803 0.235 0.000 1.219 291 Q CB -2.335 26.544 28.738 0.234 0.000 1.472 291 Q HN 0.469 nan 8.270 nan 0.000 0.630 292 N N 1.942 120.820 118.700 0.297 0.000 2.520 292 N HA 0.176 4.917 4.740 0.001 0.000 0.273 292 N C 0.847 176.421 175.510 0.106 0.000 1.155 292 N CA 0.794 53.989 53.050 0.242 0.000 0.967 292 N CB 0.974 39.581 38.487 0.200 0.000 1.092 292 N HN 0.387 nan 8.380 nan 0.000 0.457 293 T N -1.211 113.356 114.554 0.021 0.000 2.833 293 T HA 0.098 4.449 4.350 0.001 0.000 0.292 293 T C 1.426 176.113 174.700 -0.022 0.000 1.031 293 T CA -0.637 61.460 62.100 -0.005 0.000 0.937 293 T CB 0.392 69.235 68.868 -0.042 0.000 1.256 293 T HN 0.528 nan 8.240 nan 0.000 0.551 294 N N -0.033 118.648 118.700 -0.031 0.000 2.453 294 N HA -0.064 4.677 4.740 0.001 0.000 0.183 294 N C 0.220 175.699 175.510 -0.053 0.000 1.041 294 N CA 0.453 53.484 53.050 -0.032 0.000 0.900 294 N CB -0.364 38.104 38.487 -0.032 0.000 0.961 294 N HN 0.472 nan 8.380 nan 0.000 0.443 295 I N 2.244 122.763 120.570 -0.085 0.000 2.315 295 I HA 0.196 4.367 4.170 0.001 0.000 0.291 295 I C -0.098 175.943 176.117 -0.126 0.000 1.006 295 I CA -1.098 60.143 61.300 -0.099 0.000 1.265 295 I CB 0.880 38.804 38.000 -0.126 0.000 1.387 295 I HN -0.122 nan 8.210 nan 0.000 0.475 296 E N 4.153 124.300 120.200 -0.087 0.000 2.465 296 E HA 0.333 4.683 4.350 0.001 0.000 0.260 296 E C 1.228 177.761 176.600 -0.113 0.000 0.980 296 E CA 0.894 57.250 56.400 -0.073 0.000 0.927 296 E CB 0.060 29.743 29.700 -0.028 0.000 0.934 296 E HN 0.860 nan 8.360 nan 0.000 0.459 297 G N 2.366 111.071 108.800 -0.157 0.000 2.199 297 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 297 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 297 G C 0.223 174.884 174.900 -0.398 0.000 0.982 297 G CA 0.001 45.025 45.100 -0.127 0.000 0.632 297 G HN 0.445 nan 8.290 nan 0.000 0.529 298 I N 0.240 120.444 120.570 -0.609 0.000 2.474 298 I HA 0.653 4.824 4.170 0.001 0.000 0.294 298 I C -0.274 175.420 176.117 -0.705 0.000 1.005 298 I CA -1.202 59.833 61.300 -0.443 0.000 1.113 298 I CB 1.581 39.490 38.000 -0.152 0.000 1.289 298 I HN 0.041 nan 8.210 nan 0.000 0.436 299 Y N 3.564 123.972 120.300 0.179 0.000 2.605 299 Y HA 0.835 5.386 4.550 0.001 0.000 0.343 299 Y C -0.037 175.951 175.900 0.147 0.000 1.036 299 Y CA -1.073 57.120 58.100 0.156 0.000 1.065 299 Y CB 1.941 40.508 38.460 0.179 0.000 1.288 299 Y HN 0.566 nan 8.280 nan 0.000 0.481 300 A N 0.854 123.837 122.820 0.271 0.000 2.549 300 A HA 0.883 5.204 4.320 0.001 0.000 0.297 300 A C -1.464 176.229 177.584 0.182 0.000 1.061 300 A CA -0.592 51.563 52.037 0.196 0.000 0.690 300 A CB 1.435 20.523 19.000 0.146 0.000 1.287 300 A HN 1.224 nan 8.150 nan 0.000 0.402 301 V N -0.941 119.066 119.914 0.154 0.000 3.114 301 V HA 1.009 5.129 4.120 0.001 0.000 0.308 301 V C 0.306 176.473 176.094 0.121 0.000 1.168 301 V CA 0.342 62.730 62.300 0.145 0.000 1.015 301 V CB 0.999 32.906 31.823 0.141 0.000 1.050 301 V HN 2.973 nan 8.190 nan 0.000 0.433 302 G N 2.390 111.265 108.800 0.125 0.000 2.512 302 G HA2 -0.148 3.813 3.960 0.001 0.000 0.210 302 G HA3 -0.148 3.813 3.960 0.001 0.000 0.210 302 G C -0.068 174.898 174.900 0.110 0.000 1.295 302 G CA 0.470 45.637 45.100 0.111 0.000 0.934 302 G HN 1.035 nan 8.290 nan 0.000 0.554 303 D N 1.155 121.625 120.400 0.116 0.000 2.263 303 D HA -0.085 4.556 4.640 0.001 0.000 0.208 303 D C 2.171 178.594 176.300 0.205 0.000 0.971 303 D CA 1.632 55.716 54.000 0.140 0.000 0.867 303 D CB -0.191 40.699 40.800 0.151 0.000 0.929 303 D HN 0.557 nan 8.370 nan 0.000 0.492 304 N N 0.032 118.849 118.700 0.195 0.000 2.461 304 N HA -0.080 4.661 4.740 0.001 0.000 0.188 304 N C 1.049 176.747 175.510 0.314 0.000 1.134 304 N CA 0.867 54.072 53.050 0.260 0.000 0.878 304 N CB -0.545 38.037 38.487 0.158 0.000 0.972 304 N HN 0.179 nan 8.380 nan 0.000 0.456 305 T N -5.385 109.279 114.554 0.184 0.000 3.060 305 T HA 0.368 4.719 4.350 0.001 0.000 0.249 305 T C 1.394 176.003 174.700 -0.152 0.000 1.079 305 T CA 0.307 62.459 62.100 0.088 0.000 1.013 305 T CB -0.203 68.687 68.868 0.037 0.000 0.975 305 T HN 0.301 nan 8.240 nan 0.000 0.518 306 G N 1.297 109.823 108.800 -0.456 0.000 2.179 306 G HA2 -0.065 3.896 3.960 0.001 0.000 0.260 306 G HA3 -0.065 3.896 3.960 0.001 0.000 0.260 306 G C 0.390 175.017 174.900 -0.454 0.000 0.977 306 G CA -0.006 44.474 45.100 -1.032 0.000 0.641 306 G HN 1.138 nan 8.290 nan 0.000 0.533 307 A N -0.460 122.211 122.820 -0.249 0.000 2.280 307 A HA 0.726 5.046 4.320 0.001 0.000 0.268 307 A C 1.237 178.791 177.584 -0.051 0.000 1.111 307 A CA 0.464 52.400 52.037 -0.168 0.000 0.814 307 A CB 0.708 19.627 19.000 -0.135 0.000 1.093 307 A HN 1.738 nan 8.150 nan 0.000 0.498 308 V N 0.584 120.511 119.914 0.023 0.000 2.625 308 V HA -0.029 4.092 4.120 0.001 0.000 0.305 308 V C 0.552 176.692 176.094 0.077 0.000 1.055 308 V CA 0.656 62.988 62.300 0.054 0.000 1.209 308 V CB -0.246 31.620 31.823 0.073 0.000 0.877 308 V HN 0.812 nan 8.190 nan 0.000 0.489 309 E N 7.276 127.526 120.200 0.083 0.000 2.222 309 E HA 0.267 4.618 4.350 0.001 0.000 0.312 309 E C -0.635 176.032 176.600 0.112 0.000 1.263 309 E CA 0.040 56.511 56.400 0.118 0.000 1.356 309 E CB 0.026 29.827 29.700 0.168 0.000 1.180 309 E HN 0.578 nan 8.360 nan 0.000 0.494 310 L N 0.071 121.343 121.223 0.080 0.000 2.401 310 L HA 0.216 4.557 4.340 0.001 0.000 0.266 310 L C 1.394 178.300 176.870 0.060 0.000 0.991 310 L CA -0.560 54.313 54.840 0.055 0.000 0.818 310 L CB 2.066 44.131 42.059 0.010 0.000 1.321 310 L HN 0.100 nan 8.230 nan 0.000 0.413 311 T N 1.207 115.798 114.554 0.062 0.000 2.684 311 T HA -0.080 4.270 4.350 0.001 0.000 0.267 311 T C -1.117 173.603 174.700 0.033 0.000 1.036 311 T CA 1.757 63.889 62.100 0.053 0.000 1.148 311 T CB -0.505 68.399 68.868 0.059 0.000 0.863 311 T HN 0.464 nan 8.240 nan 0.000 0.436 312 P HA 0.022 nan 4.420 nan 0.000 0.222 312 P C 1.422 178.709 177.300 -0.021 0.000 1.147 312 P CA 0.497 63.597 63.100 0.000 0.000 0.790 312 P CB -0.098 31.598 31.700 -0.006 0.000 0.780 313 V N 0.020 119.925 119.914 -0.015 0.000 2.346 313 V HA -0.154 3.967 4.120 0.001 0.000 0.244 313 V C 2.459 178.552 176.094 -0.001 0.000 1.037 313 V CA 2.005 64.281 62.300 -0.041 0.000 1.029 313 V CB -1.654 30.174 31.823 0.010 0.000 0.663 313 V HN 0.078 nan 8.190 nan 0.000 0.454 314 A N -0.017 122.828 122.820 0.042 0.000 1.908 314 A HA -0.176 4.145 4.320 0.001 0.000 0.218 314 A C 2.406 180.010 177.584 0.032 0.000 1.181 314 A CA 2.218 54.289 52.037 0.057 0.000 0.627 314 A CB -0.731 18.302 19.000 0.056 0.000 0.818 314 A HN 0.317 nan 8.150 nan 0.000 0.445 315 V N -0.344 119.579 119.914 0.015 0.000 2.295 315 V HA -0.236 3.885 4.120 0.001 0.000 0.246 315 V C 3.063 179.157 176.094 -0.000 0.000 1.049 315 V CA 2.064 64.368 62.300 0.008 0.000 1.024 315 V CB -1.162 30.666 31.823 0.007 0.000 0.648 315 V HN 0.627 nan 8.190 nan 0.000 0.447 316 A N -0.305 122.499 122.820 -0.026 0.000 1.898 316 A HA -0.030 4.291 4.320 0.001 0.000 0.216 316 A C 2.368 179.923 177.584 -0.048 0.000 1.181 316 A CA 1.900 53.906 52.037 -0.052 0.000 0.620 316 A CB -0.699 18.238 19.000 -0.104 0.000 0.819 316 A HN 0.559 nan 8.150 nan 0.000 0.442 317 A N -0.491 122.305 122.820 -0.041 0.000 1.929 317 A HA 0.199 4.520 4.320 0.001 0.000 0.216 317 A C 2.356 179.971 177.584 0.051 0.000 1.176 317 A CA 1.721 53.763 52.037 0.007 0.000 0.628 317 A CB -1.243 17.807 19.000 0.083 0.000 0.816 317 A HN 0.658 nan 8.150 nan 0.000 0.444 318 G N -0.300 108.534 108.800 0.056 0.000 2.421 318 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 318 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 318 G C 1.775 176.721 174.900 0.076 0.000 1.171 318 G CA 0.883 46.030 45.100 0.078 0.000 0.775 318 G HN 0.555 nan 8.290 nan 0.000 0.543 319 R N -0.141 120.391 120.500 0.053 0.000 2.081 319 R HA 0.034 4.375 4.340 0.001 0.000 0.235 319 R C 2.783 179.115 176.300 0.053 0.000 1.131 319 R CA 1.140 57.277 56.100 0.060 0.000 0.960 319 R CB -0.245 30.079 30.300 0.040 0.000 0.856 319 R HN 0.239 nan 8.270 nan 0.000 0.436 320 R N 0.258 120.773 120.500 0.025 0.000 2.148 320 R HA -0.076 4.264 4.340 0.001 0.000 0.223 320 R C 2.192 178.495 176.300 0.004 0.000 1.088 320 R CA 0.676 56.784 56.100 0.013 0.000 0.985 320 R CB -0.269 30.027 30.300 -0.007 0.000 0.880 320 R HN 0.104 nan 8.270 nan 0.000 0.451 321 L N 0.442 121.665 121.223 0.000 0.000 2.017 321 L HA -0.105 4.235 4.340 0.001 0.000 0.208 321 L C 1.838 178.592 176.870 -0.194 0.000 1.073 321 L CA 1.875 56.665 54.840 -0.084 0.000 0.745 321 L CB -0.501 41.527 42.059 -0.052 0.000 0.894 321 L HN -0.042 nan 8.230 nan 0.000 0.432 322 S N -0.407 115.260 115.700 -0.055 0.000 2.402 322 S HA -0.123 4.347 4.470 0.001 0.000 0.229 322 S C 1.757 176.365 174.600 0.013 0.000 1.021 322 S CA 1.046 59.257 58.200 0.018 0.000 0.974 322 S CB -0.319 63.033 63.200 0.252 0.000 0.800 322 S HN 0.515 nan 8.310 nan 0.000 0.484 323 E N 1.189 121.402 120.200 0.022 0.000 2.077 323 E HA -0.138 4.213 4.350 0.001 0.000 0.193 323 E C 2.208 178.710 176.600 -0.164 0.000 0.989 323 E CA 0.707 57.082 56.400 -0.041 0.000 0.800 323 E CB -0.221 29.475 29.700 -0.006 0.000 0.746 323 E HN 0.451 nan 8.360 nan 0.000 0.452 324 R N 0.714 121.106 120.500 -0.180 0.000 2.066 324 R HA -0.054 4.287 4.340 0.001 0.000 0.232 324 R C 2.536 178.612 176.300 -0.372 0.000 1.131 324 R CA 0.873 56.843 56.100 -0.217 0.000 0.955 324 R CB -0.151 30.050 30.300 -0.166 0.000 0.851 324 R HN 0.116 nan 8.270 nan 0.000 0.432 325 L N -0.593 120.252 121.223 -0.629 0.000 2.109 325 L HA -0.046 4.294 4.340 0.001 0.000 0.207 325 L C 1.162 177.448 176.870 -0.973 0.000 1.086 325 L CA 1.004 55.216 54.840 -1.046 0.000 0.760 325 L CB -0.020 40.904 42.059 -1.891 0.000 0.910 325 L HN 0.202 nan 8.230 nan 0.000 0.437 326 F N -2.409 117.380 119.950 -0.267 0.000 2.746 326 F HA 0.192 4.720 4.527 0.001 0.000 0.320 326 F C 1.244 176.848 175.800 -0.326 0.000 1.097 326 F CA -0.301 57.569 58.000 -0.217 0.000 1.195 326 F CB -0.125 38.809 39.000 -0.109 0.000 1.056 326 F HN 0.002 nan 8.300 nan 0.000 0.562 327 N N 0.591 119.106 118.700 -0.309 0.000 2.377 327 N HA 0.018 4.759 4.740 0.001 0.000 0.259 327 N C -0.480 174.853 175.510 -0.294 0.000 1.332 327 N CA 0.153 52.891 53.050 -0.520 0.000 0.877 327 N CB 0.068 37.938 38.487 -1.028 0.000 1.299 327 N HN -0.050 nan 8.380 nan 0.000 0.501 328 N N 1.438 120.015 118.700 -0.206 0.000 2.738 328 N HA -0.143 4.598 4.740 0.001 0.000 0.249 328 N C -1.148 174.286 175.510 -0.127 0.000 1.047 328 N CA 0.922 53.885 53.050 -0.146 0.000 0.707 328 N CB -0.988 37.431 38.487 -0.112 0.000 0.937 328 N HN 0.520 nan 8.380 nan 0.000 0.545 329 K N 0.568 120.888 120.400 -0.133 0.000 2.606 329 K HA 0.191 4.511 4.320 0.001 0.000 0.196 329 K C -1.531 175.020 176.600 -0.082 0.000 1.048 329 K CA -1.469 54.766 56.287 -0.087 0.000 1.017 329 K CB 1.477 33.933 32.500 -0.073 0.000 1.413 329 K HN -0.006 nan 8.250 nan 0.000 0.568 330 P HA -0.171 nan 4.420 nan 0.000 0.221 330 P C 0.340 177.553 177.300 -0.145 0.000 1.145 330 P CA 1.314 64.333 63.100 -0.135 0.000 0.795 330 P CB 0.429 32.057 31.700 -0.119 0.000 0.775 331 D N -1.235 119.156 120.400 -0.014 0.000 2.379 331 D HA -0.000 4.640 4.640 0.001 0.000 0.208 331 D C 0.543 177.058 176.300 0.360 0.000 1.065 331 D CA -0.070 54.021 54.000 0.151 0.000 0.848 331 D CB -0.033 40.856 40.800 0.148 0.000 0.949 331 D HN -0.080 nan 8.370 nan 0.000 0.509 332 E N 0.696 121.013 120.200 0.195 0.000 2.529 332 E HA 0.089 4.440 4.350 0.001 0.000 0.259 332 E C -0.193 176.604 176.600 0.328 0.000 0.966 332 E CA 0.844 57.351 56.400 0.179 0.000 0.937 332 E CB 0.479 30.209 29.700 0.050 0.000 0.923 332 E HN 0.585 nan 8.360 nan 0.000 0.468 333 H N -0.528 118.592 119.070 0.083 0.000 2.987 333 H HA 0.447 5.003 4.556 0.001 0.000 0.316 333 H C -1.500 173.811 175.328 -0.028 0.000 1.380 333 H CA -1.047 55.026 56.048 0.043 0.000 1.160 333 H CB 0.346 30.071 29.762 -0.062 0.000 1.865 333 H HN 0.292 nan 8.280 nan 0.000 0.521 334 L N 1.623 122.768 121.223 -0.130 0.000 2.326 334 L HA 0.335 4.676 4.340 0.001 0.000 0.278 334 L C -0.409 176.297 176.870 -0.273 0.000 1.092 334 L CA -0.089 54.572 54.840 -0.298 0.000 0.810 334 L CB 0.970 42.763 42.059 -0.443 0.000 1.153 334 L HN 0.803 nan 8.230 nan 0.000 0.439 335 D N 2.937 123.172 120.400 -0.275 0.000 2.316 335 D HA 0.078 4.718 4.640 0.001 0.000 0.245 335 D C -0.065 176.149 176.300 -0.144 0.000 1.171 335 D CA 0.240 54.175 54.000 -0.108 0.000 0.856 335 D CB 0.502 41.245 40.800 -0.095 0.000 1.090 335 D HN 0.501 nan 8.370 nan 0.000 0.476 336 Y N 1.708 121.992 120.300 -0.026 0.000 2.502 336 Y HA 0.069 4.620 4.550 0.001 0.000 0.295 336 Y C 1.177 177.060 175.900 -0.029 0.000 1.193 336 Y CA -0.105 57.978 58.100 -0.028 0.000 1.295 336 Y CB -0.081 38.363 38.460 -0.026 0.000 1.059 336 Y HN 0.275 nan 8.280 nan 0.000 0.514 337 S N -0.627 115.114 115.700 0.067 0.000 2.646 337 S HA 0.227 4.698 4.470 0.001 0.000 0.276 337 S C 0.337 174.938 174.600 0.001 0.000 1.222 337 S CA -0.779 57.443 58.200 0.038 0.000 1.014 337 S CB 0.883 64.103 63.200 0.033 0.000 0.991 337 S HN 0.407 nan 8.310 nan 0.000 0.533 338 N N -0.098 118.601 118.700 -0.003 0.000 2.740 338 N HA -0.136 4.605 4.740 0.001 0.000 0.248 338 N C -0.943 174.546 175.510 -0.036 0.000 1.062 338 N CA 0.646 53.684 53.050 -0.021 0.000 0.704 338 N CB -1.501 36.974 38.487 -0.018 0.000 0.968 338 N HN 0.762 nan 8.380 nan 0.000 0.547 339 I N 1.763 122.312 120.570 -0.035 0.000 2.416 339 I HA 0.166 4.337 4.170 0.001 0.000 0.288 339 I C -1.438 174.647 176.117 -0.053 0.000 1.051 339 I CA -1.353 59.918 61.300 -0.047 0.000 1.375 339 I CB 0.891 38.870 38.000 -0.036 0.000 1.407 339 I HN -0.077 nan 8.210 nan 0.000 0.516 340 P HA 0.266 nan 4.420 nan 0.000 0.282 340 P C -1.014 176.250 177.300 -0.061 0.000 1.249 340 P CA -0.319 62.747 63.100 -0.056 0.000 0.806 340 P CB 1.321 32.996 31.700 -0.043 0.000 0.984 341 T N 0.938 115.452 114.554 -0.067 0.000 2.886 341 T HA 0.395 4.746 4.350 0.001 0.000 0.292 341 T C -0.412 174.242 174.700 -0.076 0.000 1.012 341 T CA -0.479 61.575 62.100 -0.076 0.000 0.982 341 T CB 1.474 70.295 68.868 -0.080 0.000 1.018 341 T HN 0.119 nan 8.240 nan 0.000 0.451 342 V N 2.927 122.762 119.914 -0.132 0.000 2.555 342 V HA 0.586 4.707 4.120 0.001 0.000 0.302 342 V C -0.418 175.492 176.094 -0.307 0.000 1.038 342 V CA -0.680 61.463 62.300 -0.261 0.000 0.887 342 V CB 2.034 33.595 31.823 -0.437 0.000 0.991 342 V HN 0.741 nan 8.190 nan 0.000 0.434 343 V N 4.835 124.572 119.914 -0.295 0.000 2.417 343 V HA 0.423 4.544 4.120 0.001 0.000 0.291 343 V C -0.448 175.423 176.094 -0.372 0.000 1.024 343 V CA -0.398 61.800 62.300 -0.169 0.000 0.861 343 V CB 1.566 33.363 31.823 -0.043 0.000 0.985 343 V HN 0.743 nan 8.190 nan 0.000 0.436 344 F N 3.348 123.190 119.950 -0.180 0.000 2.660 344 F HA 0.251 4.779 4.527 0.002 0.000 0.342 344 F C 1.403 177.119 175.800 -0.139 0.000 1.195 344 F CA -0.270 57.461 58.000 -0.449 0.000 1.300 344 F CB -0.005 38.481 39.000 -0.856 0.000 1.616 344 F HN 0.563 nan 8.300 nan 0.000 0.592 345 S N -1.410 114.325 115.700 0.059 0.000 2.652 345 S HA 0.329 4.800 4.470 0.001 0.000 0.267 345 S C -0.555 174.176 174.600 0.218 0.000 1.201 345 S CA -0.713 57.595 58.200 0.180 0.000 0.996 345 S CB 0.523 63.759 63.200 0.060 0.000 1.054 345 S HN 0.355 nan 8.310 nan 0.000 0.561 346 H N 1.836 120.977 119.070 0.119 0.000 2.581 346 H HA 0.499 5.055 4.556 0.001 0.000 0.308 346 H C -2.144 173.169 175.328 -0.025 0.000 1.040 346 H CA -1.411 54.671 56.048 0.056 0.000 1.231 346 H CB 0.647 30.440 29.762 0.053 0.000 1.396 346 H HN 0.475 nan 8.280 nan 0.000 0.467 347 P HA 0.155 nan 4.420 nan 0.000 0.276 347 P C -2.693 174.527 177.300 -0.134 0.000 1.261 347 P CA -1.707 61.249 63.100 -0.240 0.000 0.800 347 P CB 0.749 32.258 31.700 -0.318 0.000 1.066 348 P HA 0.244 nan 4.420 nan 0.000 0.272 348 P C -0.226 176.996 177.300 -0.129 0.000 1.240 348 P CA 0.323 63.323 63.100 -0.166 0.000 0.791 348 P CB 0.534 32.087 31.700 -0.245 0.000 0.978 349 I N -0.019 120.462 120.570 -0.148 0.000 2.569 349 I HA 0.594 4.764 4.170 0.001 0.000 0.296 349 I C 0.518 176.609 176.117 -0.043 0.000 1.028 349 I CA -0.562 60.714 61.300 -0.040 0.000 1.082 349 I CB 2.353 40.356 38.000 0.005 0.000 1.264 349 I HN 0.341 nan 8.210 nan 0.000 0.429 350 G N 2.043 110.866 108.800 0.040 0.000 2.617 350 G HA2 0.627 4.587 3.960 0.001 0.000 0.306 350 G HA3 0.627 4.587 3.960 0.001 0.000 0.306 350 G C -1.318 173.628 174.900 0.076 0.000 1.360 350 G CA -0.398 44.717 45.100 0.025 0.000 0.983 350 G HN 0.491 nan 8.290 nan 0.000 0.496 351 T N -0.547 114.029 114.554 0.036 0.000 2.956 351 T HA 0.664 5.014 4.350 0.001 0.000 0.312 351 T C -1.687 172.960 174.700 -0.088 0.000 1.151 351 T CA -0.491 61.612 62.100 0.005 0.000 1.024 351 T CB 1.901 70.859 68.868 0.150 0.000 1.140 351 T HN 1.327 nan 8.240 nan 0.000 0.473 352 V N 3.705 123.510 119.914 -0.181 0.000 3.048 352 V HA 0.854 4.975 4.120 0.001 0.000 0.303 352 V C 0.275 176.277 176.094 -0.154 0.000 1.214 352 V CA 1.089 63.309 62.300 -0.133 0.000 0.984 352 V CB 1.189 32.949 31.823 -0.105 0.000 1.054 352 V HN 1.934 nan 8.190 nan 0.000 0.430 353 G N 4.280 113.041 108.800 -0.065 0.000 2.615 353 G HA2 -0.115 3.846 3.960 0.001 0.000 0.218 353 G HA3 -0.115 3.846 3.960 0.001 0.000 0.218 353 G C -0.768 174.171 174.900 0.065 0.000 1.339 353 G CA -0.281 44.807 45.100 -0.019 0.000 0.884 353 G HN 1.308 nan 8.290 nan 0.000 0.559 354 L N 1.471 122.754 121.223 0.100 0.000 2.397 354 L HA 0.467 4.808 4.340 0.001 0.000 0.271 354 L C 1.776 178.772 176.870 0.211 0.000 1.148 354 L CA -0.096 54.821 54.840 0.129 0.000 0.825 354 L CB 0.849 42.984 42.059 0.127 0.000 1.117 354 L HN 1.008 nan 8.230 nan 0.000 0.456 355 T N -2.184 112.404 114.554 0.056 0.000 2.813 355 T HA 0.030 4.381 4.350 0.001 0.000 0.297 355 T C 0.938 175.620 174.700 -0.030 0.000 1.036 355 T CA -0.498 61.518 62.100 -0.140 0.000 1.044 355 T CB 1.355 70.131 68.868 -0.154 0.000 0.993 355 T HN 0.773 nan 8.240 nan 0.000 0.535 356 E N 1.013 121.172 120.200 -0.069 0.000 2.058 356 E HA -0.106 4.244 4.350 0.001 0.000 0.194 356 E C -0.780 175.826 176.600 0.010 0.000 0.997 356 E CA 1.127 57.526 56.400 -0.002 0.000 0.801 356 E CB -1.180 28.513 29.700 -0.012 0.000 0.746 356 E HN 0.545 nan 8.360 nan 0.000 0.450 357 P HA -0.189 nan 4.420 nan 0.000 0.215 357 P C 1.041 178.353 177.300 0.020 0.000 1.157 357 P CA 1.753 64.858 63.100 0.008 0.000 0.874 357 P CB -0.073 31.628 31.700 0.003 0.000 0.790 358 Q N -1.007 118.805 119.800 0.020 0.000 2.124 358 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 358 Q C 2.220 178.261 176.000 0.068 0.000 0.977 358 Q CA 1.607 57.428 55.803 0.030 0.000 0.850 358 Q CB -0.667 28.087 28.738 0.027 0.000 0.901 358 Q HN 0.190 nan 8.270 nan 0.000 0.429 359 A N 1.132 124.016 122.820 0.107 0.000 1.897 359 A HA -0.154 4.167 4.320 0.001 0.000 0.215 359 A C 1.976 179.687 177.584 0.213 0.000 1.181 359 A CA 1.091 53.258 52.037 0.216 0.000 0.620 359 A CB -0.300 18.794 19.000 0.156 0.000 0.821 359 A HN 0.180 nan 8.150 nan 0.000 0.443 360 R N -0.145 120.420 120.500 0.108 0.000 2.096 360 R HA -0.140 4.200 4.340 0.001 0.000 0.235 360 R C 2.078 178.413 176.300 0.059 0.000 1.127 360 R CA 1.682 57.830 56.100 0.080 0.000 0.968 360 R CB -0.285 30.039 30.300 0.040 0.000 0.861 360 R HN 0.693 nan 8.270 nan 0.000 0.440 361 E N 0.283 120.503 120.200 0.033 0.000 2.072 361 E HA -0.234 4.117 4.350 0.001 0.000 0.191 361 E C 2.053 178.633 176.600 -0.034 0.000 0.985 361 E CA 1.007 57.408 56.400 0.000 0.000 0.801 361 E CB -0.006 29.689 29.700 -0.009 0.000 0.750 361 E HN 0.344 nan 8.360 nan 0.000 0.452 362 Q N -0.321 119.441 119.800 -0.062 0.000 2.187 362 Q HA -0.116 4.225 4.340 0.001 0.000 0.199 362 Q C 0.903 176.698 176.000 -0.342 0.000 0.957 362 Q CA 1.136 56.795 55.803 -0.239 0.000 0.857 362 Q CB 0.238 28.778 28.738 -0.331 0.000 0.929 362 Q HN 0.350 nan 8.270 nan 0.000 0.453 363 Y N -0.855 119.443 120.300 -0.003 0.000 2.445 363 Y HA 0.368 4.919 4.550 0.002 0.000 0.247 363 Y C 0.566 176.463 175.900 -0.005 0.000 1.129 363 Y CA 0.260 58.358 58.100 -0.004 0.000 1.251 363 Y CB 1.382 39.840 38.460 -0.003 0.000 1.176 363 Y HN 0.178 nan 8.280 nan 0.000 0.522 364 G N 1.037 109.904 108.800 0.112 0.000 2.764 364 G HA2 -0.230 3.730 3.960 0.001 0.000 0.686 364 G HA3 -0.230 3.730 3.960 0.001 0.000 0.686 364 G C 0.155 175.096 174.900 0.068 0.000 1.258 364 G CA -0.183 44.958 45.100 0.068 0.000 0.846 364 G HN 0.290 nan 8.290 nan 0.000 0.596 365 D N 0.888 121.310 120.400 0.038 0.000 2.203 365 D HA -0.139 4.502 4.640 0.001 0.000 0.199 365 D C 1.618 177.926 176.300 0.013 0.000 0.997 365 D CA 1.698 55.711 54.000 0.021 0.000 0.863 365 D CB 0.114 40.920 40.800 0.010 0.000 0.928 365 D HN 0.569 nan 8.370 nan 0.000 0.458 366 D N 0.319 120.729 120.400 0.017 0.000 2.269 366 D HA -0.072 4.569 4.640 0.001 0.000 0.208 366 D C 1.989 178.291 176.300 0.005 0.000 0.963 366 D CA 0.564 54.569 54.000 0.008 0.000 0.864 366 D CB -0.002 40.804 40.800 0.011 0.000 0.936 366 D HN 0.280 nan 8.370 nan 0.000 0.505 367 Q N 0.072 119.883 119.800 0.019 0.000 2.402 367 Q HA 0.080 4.421 4.340 0.001 0.000 0.206 367 Q C 0.196 176.174 176.000 -0.036 0.000 0.919 367 Q CA 0.184 55.989 55.803 0.004 0.000 0.923 367 Q CB 1.328 30.097 28.738 0.051 0.000 1.048 367 Q HN 0.115 nan 8.270 nan 0.000 0.515 368 V N 2.079 121.978 119.914 -0.024 0.000 2.439 368 V HA 0.232 4.353 4.120 0.001 0.000 0.282 368 V C -0.107 175.947 176.094 -0.066 0.000 1.039 368 V CA -0.570 61.701 62.300 -0.048 0.000 0.913 368 V CB 1.502 33.320 31.823 -0.009 0.000 0.983 368 V HN -0.052 nan 8.190 nan 0.000 0.460 369 K N 4.123 124.470 120.400 -0.089 0.000 2.323 369 K HA 0.681 5.002 4.320 0.001 0.000 0.259 369 K C -1.366 175.128 176.600 -0.177 0.000 0.947 369 K CA -0.391 55.802 56.287 -0.158 0.000 0.819 369 K CB 1.821 34.230 32.500 -0.152 0.000 1.109 369 K HN 0.402 nan 8.250 nan 0.000 0.429 370 V N 5.321 125.091 119.914 -0.240 0.000 2.555 370 V HA 0.502 4.623 4.120 0.001 0.000 0.302 370 V C -1.147 174.782 176.094 -0.275 0.000 1.038 370 V CA -0.703 61.519 62.300 -0.131 0.000 0.887 370 V CB 1.262 33.054 31.823 -0.052 0.000 0.991 370 V HN 0.681 nan 8.190 nan 0.000 0.434 371 Y N 3.024 123.343 120.300 0.032 0.000 2.446 371 Y HA 0.697 5.246 4.550 -0.002 0.000 0.345 371 Y C 0.197 176.133 175.900 0.061 0.000 0.984 371 Y CA -0.763 57.361 58.100 0.039 0.000 1.058 371 Y CB 2.093 40.577 38.460 0.040 0.000 1.220 371 Y HN 0.482 nan 8.280 nan 0.000 0.455 372 K N 1.057 121.579 120.400 0.202 0.000 2.482 372 K HA 0.785 5.106 4.320 0.001 0.000 0.257 372 K C -1.293 175.380 176.600 0.121 0.000 0.969 372 K CA -1.114 55.255 56.287 0.137 0.000 0.842 372 K CB 2.626 35.180 32.500 0.090 0.000 1.359 372 K HN 0.503 nan 8.250 nan 0.000 0.441 373 S N 0.283 116.045 115.700 0.102 0.000 2.537 373 S HA 0.614 5.085 4.470 0.001 0.000 0.270 373 S C -1.898 172.797 174.600 0.159 0.000 1.142 373 S CA -0.549 57.729 58.200 0.130 0.000 0.870 373 S CB 1.750 65.012 63.200 0.104 0.000 1.112 373 S HN 0.472 nan 8.310 nan 0.000 0.466 374 S N 2.624 118.455 115.700 0.218 0.000 2.572 374 S HA 0.863 5.334 4.470 0.001 0.000 0.274 374 S C -1.436 173.319 174.600 0.259 0.000 1.150 374 S CA -0.622 57.653 58.200 0.125 0.000 0.944 374 S CB 0.405 63.643 63.200 0.065 0.000 1.071 374 S HN 0.946 nan 8.310 nan 0.000 0.479 375 F N 0.066 120.028 119.950 0.020 0.000 2.985 375 F HA 0.746 5.274 4.527 0.002 0.000 0.322 375 F C -0.671 175.158 175.800 0.048 0.000 1.187 375 F CA -0.995 57.023 58.000 0.029 0.000 0.910 375 F CB 0.760 39.773 39.000 0.023 0.000 1.411 375 F HN 0.296 nan 8.300 nan 0.000 0.492 376 T N 1.356 116.038 114.554 0.214 0.000 2.824 376 T HA 0.696 5.047 4.350 0.001 0.000 0.280 376 T C -0.165 174.643 174.700 0.180 0.000 0.995 376 T CA -0.198 61.964 62.100 0.104 0.000 1.009 376 T CB 1.366 70.303 68.868 0.115 0.000 0.955 376 T HN 0.899 nan 8.240 nan 0.000 0.452 377 A N 3.805 126.696 122.820 0.118 0.000 2.524 377 A HA 0.211 4.532 4.320 0.001 0.000 0.250 377 A C 1.604 179.291 177.584 0.171 0.000 1.078 377 A CA -0.234 51.921 52.037 0.197 0.000 0.761 377 A CB -0.259 18.920 19.000 0.299 0.000 1.012 377 A HN 1.095 nan 8.150 nan 0.000 0.500 378 M N 3.170 122.877 119.600 0.179 0.000 2.202 378 M HA -0.179 4.302 4.480 0.001 0.000 0.262 378 M C 1.639 177.991 176.300 0.087 0.000 1.063 378 M CA 2.105 57.475 55.300 0.117 0.000 1.097 378 M CB -0.299 32.361 32.600 0.099 0.000 1.382 378 M HN 0.983 nan 8.290 nan 0.000 0.413 379 Y N 1.001 121.231 120.300 -0.115 0.000 2.165 379 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 379 Y C 2.530 178.341 175.900 -0.149 0.000 1.155 379 Y CA 2.334 60.309 58.100 -0.208 0.000 1.164 379 Y CB -0.757 37.346 38.460 -0.595 0.000 0.978 379 Y HN 0.468 nan 8.280 nan 0.000 0.513 380 T N -2.537 111.889 114.554 -0.214 0.000 3.057 380 T HA 0.237 4.588 4.350 0.001 0.000 0.254 380 T C 1.965 176.659 174.700 -0.010 0.000 1.094 380 T CA 0.451 62.468 62.100 -0.139 0.000 1.088 380 T CB -0.553 68.371 68.868 0.093 0.000 0.934 380 T HN 0.307 nan 8.240 nan 0.000 0.497 381 A N 1.867 124.689 122.820 0.004 0.000 2.019 381 A HA 0.092 4.412 4.320 0.001 0.000 0.219 381 A C 2.364 179.923 177.584 -0.041 0.000 1.164 381 A CA 1.608 53.653 52.037 0.013 0.000 0.644 381 A CB -0.900 18.123 19.000 0.039 0.000 0.805 381 A HN 0.951 nan 8.150 nan 0.000 0.449 382 V N -2.129 117.716 119.914 -0.114 0.000 3.633 382 V HA 0.183 4.304 4.120 0.001 0.000 0.283 382 V C 0.813 176.780 176.094 -0.211 0.000 1.305 382 V CA 0.837 63.020 62.300 -0.194 0.000 1.153 382 V CB -1.592 30.035 31.823 -0.327 0.000 0.950 382 V HN 0.588 nan 8.190 nan 0.000 0.432 383 T N -2.461 112.025 114.554 -0.113 0.000 2.919 383 T HA 0.404 4.755 4.350 0.001 0.000 0.282 383 T C 0.945 175.620 174.700 -0.041 0.000 1.020 383 T CA 0.412 62.489 62.100 -0.038 0.000 0.994 383 T CB 1.398 70.366 68.868 0.168 0.000 1.180 383 T HN 0.450 nan 8.240 nan 0.000 0.566 384 T N -1.750 112.743 114.554 -0.102 0.000 3.169 384 T HA 0.146 4.497 4.350 0.001 0.000 0.250 384 T C 0.300 174.775 174.700 -0.375 0.000 1.111 384 T CA 0.058 62.014 62.100 -0.240 0.000 1.010 384 T CB -0.548 68.132 68.868 -0.314 0.000 0.984 384 T HN 0.748 nan 8.240 nan 0.000 0.537 385 H N 1.673 120.773 119.070 0.050 0.000 2.471 385 H HA 0.351 4.908 4.556 0.001 0.000 0.234 385 H C -0.015 175.410 175.328 0.163 0.000 1.388 385 H CA -0.622 55.475 56.048 0.082 0.000 1.198 385 H CB 0.326 30.110 29.762 0.037 0.000 1.714 385 H HN 0.300 nan 8.280 nan 0.000 0.536 386 R N 1.379 121.978 120.500 0.165 0.000 2.537 386 R HA 0.108 4.449 4.340 0.001 0.000 0.280 386 R C 0.283 176.687 176.300 0.174 0.000 1.058 386 R CA 0.307 56.496 56.100 0.149 0.000 1.057 386 R CB 1.166 31.514 30.300 0.079 0.000 0.973 386 R HN 0.436 nan 8.270 nan 0.000 0.438 387 Q N 4.034 123.951 119.800 0.195 0.000 2.356 387 Q HA 0.373 4.714 4.340 0.001 0.000 0.270 387 Q C -2.367 173.694 176.000 0.102 0.000 1.058 387 Q CA -2.284 53.629 55.803 0.183 0.000 0.802 387 Q CB 2.386 31.309 28.738 0.310 0.000 1.303 387 Q HN 0.317 nan 8.270 nan 0.000 0.444 388 P HA 0.011 nan 4.420 nan 0.000 0.270 388 P C -0.890 176.324 177.300 -0.142 0.000 1.223 388 P CA -0.250 62.815 63.100 -0.058 0.000 0.785 388 P CB 0.874 32.550 31.700 -0.040 0.000 0.923 389 C N 3.769 122.846 119.300 -0.372 0.000 2.431 389 C HA 0.568 5.029 4.460 0.001 0.000 0.321 389 C C -0.554 174.133 174.990 -0.505 0.000 1.202 389 C CA -0.471 58.231 59.018 -0.528 0.000 1.398 389 C CB 0.462 27.587 27.740 -1.024 0.000 2.047 389 C HN 0.583 nan 8.230 nan 0.000 0.465 390 R N 5.679 126.040 120.500 -0.232 0.000 2.628 390 R HA 0.734 5.074 4.340 0.001 0.000 0.288 390 R C -1.138 175.137 176.300 -0.042 0.000 0.980 390 R CA -0.626 55.410 56.100 -0.107 0.000 0.891 390 R CB 2.116 32.395 30.300 -0.035 0.000 1.188 390 R HN 0.691 nan 8.270 nan 0.000 0.450 391 M N 1.623 121.213 119.600 -0.017 0.000 2.572 391 M HA 0.486 4.966 4.480 0.001 0.000 0.299 391 M C -0.878 175.485 176.300 0.105 0.000 1.205 391 M CA -0.793 54.494 55.300 -0.022 0.000 0.876 391 M CB 3.140 35.474 32.600 -0.444 0.000 1.728 391 M HN 0.335 nan 8.290 nan 0.000 0.458 392 K N 2.442 123.007 120.400 0.276 0.000 2.513 392 K HA 0.664 4.984 4.320 0.001 0.000 0.251 392 K C -2.192 174.622 176.600 0.357 0.000 0.939 392 K CA -0.507 55.953 56.287 0.289 0.000 0.793 392 K CB 2.019 34.672 32.500 0.254 0.000 1.241 392 K HN 0.736 nan 8.250 nan 0.000 0.431 393 L N 3.985 125.383 121.223 0.292 0.000 2.322 393 L HA 0.515 4.855 4.340 0.001 0.000 0.281 393 L C -0.696 176.273 176.870 0.165 0.000 1.014 393 L CA -1.268 53.677 54.840 0.176 0.000 0.815 393 L CB 1.980 44.114 42.059 0.124 0.000 1.247 393 L HN 0.338 nan 8.230 nan 0.000 0.421 394 V N 2.325 122.293 119.914 0.090 0.000 2.370 394 V HA 0.373 4.494 4.120 0.001 0.000 0.283 394 V C -0.257 175.835 176.094 -0.003 0.000 1.023 394 V CA -0.427 61.916 62.300 0.071 0.000 0.857 394 V CB 1.507 33.396 31.823 0.110 0.000 0.985 394 V HN 0.836 nan 8.190 nan 0.000 0.443 395 C N 4.666 123.959 119.300 -0.011 0.000 2.529 395 C HA 0.871 5.332 4.460 0.001 0.000 0.329 395 C C 0.052 174.965 174.990 -0.128 0.000 1.194 395 C CA -0.813 58.169 59.018 -0.060 0.000 1.779 395 C CB 1.512 29.268 27.740 0.028 0.000 2.322 395 C HN 0.790 nan 8.230 nan 0.000 0.500 396 V N 0.307 120.096 119.914 -0.207 0.000 2.735 396 V HA 1.051 5.171 4.120 0.001 0.000 0.310 396 V C 0.071 176.055 176.094 -0.183 0.000 1.061 396 V CA 0.559 62.691 62.300 -0.281 0.000 0.913 396 V CB 0.801 32.222 31.823 -0.669 0.000 1.005 396 V HN 2.046 nan 8.190 nan 0.000 0.428 397 G N 3.323 112.047 108.800 -0.126 0.000 2.796 397 G HA2 -0.059 3.902 3.960 0.001 0.000 0.571 397 G HA3 -0.059 3.902 3.960 0.001 0.000 0.571 397 G C 0.676 175.551 174.900 -0.041 0.000 1.370 397 G CA 0.441 45.500 45.100 -0.068 0.000 0.856 397 G HN 2.290 nan 8.290 nan 0.000 0.538 398 S N -0.590 115.096 115.700 -0.022 0.000 2.365 398 S HA -0.165 4.306 4.470 0.001 0.000 0.225 398 S C 1.745 176.339 174.600 -0.009 0.000 1.039 398 S CA 2.293 60.486 58.200 -0.010 0.000 1.033 398 S CB -0.351 62.846 63.200 -0.005 0.000 0.887 398 S HN 0.812 nan 8.310 nan 0.000 0.447 399 E N 1.279 121.468 120.200 -0.018 0.000 2.409 399 E HA 0.031 4.381 4.350 0.001 0.000 0.198 399 E C -0.043 176.540 176.600 -0.028 0.000 1.024 399 E CA 0.489 56.877 56.400 -0.019 0.000 0.861 399 E CB -0.421 29.265 29.700 -0.023 0.000 0.788 399 E HN 0.626 nan 8.360 nan 0.000 0.521 400 E N 0.580 120.760 120.200 -0.034 0.000 2.246 400 E HA -0.252 4.099 4.350 0.001 0.000 0.211 400 E C -0.387 176.165 176.600 -0.080 0.000 1.278 400 E CA 0.198 56.576 56.400 -0.036 0.000 0.694 400 E CB -1.169 28.540 29.700 0.015 0.000 1.166 400 E HN 0.207 nan 8.360 nan 0.000 0.370 401 K N 1.302 121.642 120.400 -0.100 0.000 2.412 401 K HA 0.183 4.503 4.320 0.001 0.000 0.281 401 K C 0.226 176.737 176.600 -0.148 0.000 1.027 401 K CA -0.154 56.064 56.287 -0.115 0.000 0.989 401 K CB 0.509 32.944 32.500 -0.108 0.000 0.935 401 K HN 0.191 nan 8.250 nan 0.000 0.475 402 I N 5.721 126.185 120.570 -0.176 0.000 2.416 402 I HA -0.040 4.131 4.170 0.001 0.000 0.288 402 I C 1.131 177.163 176.117 -0.142 0.000 1.051 402 I CA -0.229 60.947 61.300 -0.207 0.000 1.375 402 I CB 1.182 38.961 38.000 -0.368 0.000 1.407 402 I HN 0.553 nan 8.210 nan 0.000 0.516 403 V N 2.458 122.305 119.914 -0.113 0.000 3.556 403 V HA 0.549 4.670 4.120 0.001 0.000 0.287 403 V C 0.533 176.607 176.094 -0.033 0.000 1.422 403 V CA 0.083 62.348 62.300 -0.060 0.000 1.038 403 V CB 0.299 32.092 31.823 -0.050 0.000 0.850 403 V HN 0.752 nan 8.190 nan 0.000 0.437 404 G N 0.196 108.959 108.800 -0.062 0.000 2.746 404 G HA2 0.734 4.694 3.960 0.001 0.000 0.297 404 G HA3 0.734 4.694 3.960 0.001 0.000 0.297 404 G C -1.658 173.052 174.900 -0.316 0.000 1.426 404 G CA -0.617 44.416 45.100 -0.112 0.000 0.989 404 G HN 0.164 nan 8.290 nan 0.000 0.520 405 I N 2.310 122.486 120.570 -0.655 0.000 2.512 405 I HA 0.402 4.573 4.170 0.001 0.000 0.287 405 I C -1.077 174.625 176.117 -0.692 0.000 1.069 405 I CA -0.803 60.176 61.300 -0.534 0.000 1.056 405 I CB 2.307 40.003 38.000 -0.507 0.000 1.229 405 I HN 0.424 nan 8.210 nan 0.000 0.429 406 H N 4.001 123.140 119.070 0.114 0.000 2.806 406 H HA 0.762 5.318 4.556 0.000 0.000 0.367 406 H C -0.413 175.069 175.328 0.256 0.000 1.136 406 H CA -0.864 55.270 56.048 0.143 0.000 1.178 406 H CB 2.705 32.533 29.762 0.110 0.000 1.718 406 H HN 0.785 nan 8.280 nan 0.000 0.540 407 G N 1.135 110.114 108.800 0.299 0.000 2.720 407 G HA2 0.493 4.454 3.960 0.001 0.000 0.295 407 G HA3 0.493 4.454 3.960 0.001 0.000 0.295 407 G C -1.709 173.268 174.900 0.128 0.000 1.437 407 G CA -0.605 44.631 45.100 0.226 0.000 0.886 407 G HN 0.570 nan 8.290 nan 0.000 0.509 408 I N 0.805 121.408 120.570 0.055 0.000 2.534 408 I HA 0.814 4.985 4.170 0.001 0.000 0.288 408 I C -0.096 175.998 176.117 -0.039 0.000 1.077 408 I CA -0.070 61.236 61.300 0.010 0.000 1.051 408 I CB 1.890 39.897 38.000 0.010 0.000 1.234 408 I HN 1.352 nan 8.210 nan 0.000 0.425 409 G N 4.990 113.760 108.800 -0.050 0.000 2.350 409 G HA2 0.152 4.113 3.960 0.001 0.000 0.305 409 G HA3 0.152 4.113 3.960 0.001 0.000 0.305 409 G C -1.271 173.630 174.900 0.001 0.000 1.479 409 G CA -1.049 44.020 45.100 -0.053 0.000 0.949 409 G HN 0.458 nan 8.290 nan 0.000 0.651 410 F N 1.302 121.283 119.950 0.051 0.000 2.604 410 F HA 0.316 4.843 4.527 0.000 0.000 0.393 410 F C 1.829 177.680 175.800 0.085 0.000 1.043 410 F CA 2.595 60.640 58.000 0.076 0.000 1.227 410 F CB 0.945 39.984 39.000 0.065 0.000 1.016 410 F HN 1.702 nan 8.300 nan 0.000 0.556 411 G N 2.863 111.832 108.800 0.282 0.000 2.232 411 G HA2 -0.287 3.673 3.960 0.001 0.000 0.226 411 G HA3 -0.287 3.673 3.960 0.001 0.000 0.226 411 G C 1.094 176.093 174.900 0.165 0.000 0.996 411 G CA 0.130 45.358 45.100 0.213 0.000 0.626 411 G HN 0.438 nan 8.290 nan 0.000 0.509 412 M N 2.035 121.706 119.600 0.118 0.000 2.213 412 M HA 0.005 4.485 4.480 0.001 0.000 0.263 412 M C 2.339 178.647 176.300 0.014 0.000 1.062 412 M CA 2.095 57.448 55.300 0.089 0.000 1.105 412 M CB -1.061 31.561 32.600 0.037 0.000 1.385 412 M HN 0.638 nan 8.290 nan 0.000 0.417 413 D N -0.060 120.305 120.400 -0.059 0.000 2.117 413 D HA -0.196 4.445 4.640 0.001 0.000 0.197 413 D C 1.384 177.683 176.300 -0.003 0.000 0.987 413 D CA 1.217 55.119 54.000 -0.163 0.000 0.829 413 D CB -0.464 40.202 40.800 -0.224 0.000 0.961 413 D HN 0.321 nan 8.370 nan 0.000 0.460 414 E N 0.207 120.453 120.200 0.077 0.000 2.340 414 E HA 0.041 4.391 4.350 0.001 0.000 0.194 414 E C 2.322 178.975 176.600 0.088 0.000 0.996 414 E CA 0.218 56.670 56.400 0.087 0.000 0.869 414 E CB -0.081 29.681 29.700 0.103 0.000 0.835 414 E HN 0.591 nan 8.360 nan 0.000 0.493 415 M N -0.656 119.026 119.600 0.136 0.000 2.492 415 M HA 0.068 4.549 4.480 0.001 0.000 0.262 415 M C 1.886 178.322 176.300 0.228 0.000 1.090 415 M CA 0.888 56.305 55.300 0.196 0.000 1.110 415 M CB -0.077 32.733 32.600 0.351 0.000 1.407 415 M HN -0.016 nan 8.290 nan 0.000 0.470 416 L N 1.171 122.495 121.223 0.168 0.000 2.156 416 L HA -0.087 4.254 4.340 0.001 0.000 0.208 416 L C 2.623 179.544 176.870 0.085 0.000 1.095 416 L CA 1.790 56.722 54.840 0.154 0.000 0.770 416 L CB -0.722 41.373 42.059 0.060 0.000 0.914 416 L HN 0.451 nan 8.230 nan 0.000 0.439 417 Q N -0.435 119.381 119.800 0.026 0.000 2.061 417 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 417 Q C 2.114 178.085 176.000 -0.047 0.000 0.984 417 Q CA 2.217 58.014 55.803 -0.011 0.000 0.846 417 Q CB -0.853 27.876 28.738 -0.015 0.000 0.902 417 Q HN 0.502 nan 8.270 nan 0.000 0.421 418 G N -1.115 107.613 108.800 -0.120 0.000 2.418 418 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 418 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 418 G C 0.997 175.739 174.900 -0.264 0.000 1.158 418 G CA 0.734 45.694 45.100 -0.232 0.000 0.771 418 G HN 0.397 nan 8.290 nan 0.000 0.545 419 F N 1.781 121.652 119.950 -0.132 0.000 2.269 419 F HA 0.089 4.617 4.527 0.001 0.000 0.301 419 F C 2.943 178.699 175.800 -0.075 0.000 1.082 419 F CA 0.679 58.589 58.000 -0.150 0.000 1.360 419 F CB -0.324 38.540 39.000 -0.226 0.000 1.041 419 F HN 0.241 nan 8.300 nan 0.000 0.512 420 A N -0.236 122.631 122.820 0.079 0.000 1.969 420 A HA -0.073 4.248 4.320 0.001 0.000 0.218 420 A C 2.347 179.938 177.584 0.012 0.000 1.169 420 A CA 1.535 53.588 52.037 0.027 0.000 0.635 420 A CB -1.097 17.900 19.000 -0.005 0.000 0.810 420 A HN 0.172 nan 8.150 nan 0.000 0.445 421 V N -0.109 119.798 119.914 -0.011 0.000 2.343 421 V HA -0.244 3.876 4.120 0.001 0.000 0.247 421 V C 3.029 179.126 176.094 0.004 0.000 1.051 421 V CA 1.896 64.184 62.300 -0.021 0.000 1.036 421 V CB -1.189 30.605 31.823 -0.049 0.000 0.654 421 V HN 0.595 nan 8.190 nan 0.000 0.451 422 A N -0.192 122.644 122.820 0.026 0.000 1.930 422 A HA -0.169 4.152 4.320 0.001 0.000 0.217 422 A C 2.148 179.807 177.584 0.125 0.000 1.175 422 A CA 1.967 54.058 52.037 0.090 0.000 0.627 422 A CB -0.494 18.599 19.000 0.156 0.000 0.815 422 A HN 0.473 nan 8.150 nan 0.000 0.443 423 L N -0.583 120.709 121.223 0.116 0.000 2.093 423 L HA -0.018 4.323 4.340 0.001 0.000 0.208 423 L C 2.140 179.024 176.870 0.024 0.000 1.085 423 L CA 2.461 57.337 54.840 0.061 0.000 0.755 423 L CB -0.459 41.618 42.059 0.029 0.000 0.904 423 L HN 0.254 nan 8.230 nan 0.000 0.435 424 K N -0.505 119.904 120.400 0.016 0.000 2.097 424 K HA -0.078 4.242 4.320 0.001 0.000 0.206 424 K C 1.959 178.562 176.600 0.005 0.000 1.049 424 K CA 1.716 58.003 56.287 0.000 0.000 0.933 424 K CB -0.259 32.234 32.500 -0.012 0.000 0.717 424 K HN 0.340 nan 8.250 nan 0.000 0.442 425 M N -0.822 118.786 119.600 0.014 0.000 2.700 425 M HA 0.038 4.519 4.480 0.001 0.000 0.249 425 M C 0.598 176.909 176.300 0.019 0.000 1.082 425 M CA 1.054 56.363 55.300 0.015 0.000 1.077 425 M CB 0.089 32.701 32.600 0.019 0.000 1.477 425 M HN 0.439 nan 8.290 nan 0.000 0.529 426 G N 1.036 109.847 108.800 0.019 0.000 2.171 426 G HA2 -0.163 3.797 3.960 0.001 0.000 0.238 426 G HA3 -0.163 3.797 3.960 0.001 0.000 0.238 426 G C 0.119 175.026 174.900 0.012 0.000 1.039 426 G CA -0.053 45.052 45.100 0.009 0.000 0.759 426 G HN 0.731 nan 8.290 nan 0.000 0.501 427 A N 0.128 122.972 122.820 0.041 0.000 2.561 427 A HA 0.591 4.912 4.320 0.001 0.000 0.234 427 A C 1.158 178.711 177.584 -0.052 0.000 1.055 427 A CA 1.548 53.620 52.037 0.059 0.000 0.756 427 A CB 0.161 19.297 19.000 0.225 0.000 0.986 427 A HN 1.993 nan 8.150 nan 0.000 0.505 428 T N -0.601 113.924 114.554 -0.049 0.000 2.948 428 T HA 0.491 4.841 4.350 0.001 0.000 0.285 428 T C 0.907 175.505 174.700 -0.171 0.000 1.019 428 T CA -0.346 61.690 62.100 -0.107 0.000 1.013 428 T CB 1.260 70.097 68.868 -0.051 0.000 1.117 428 T HN 0.535 nan 8.240 nan 0.000 0.533 429 K N 0.787 121.071 120.400 -0.193 0.000 2.152 429 K HA -0.082 4.239 4.320 0.001 0.000 0.206 429 K C 2.151 178.705 176.600 -0.076 0.000 1.048 429 K CA 1.755 57.907 56.287 -0.224 0.000 0.933 429 K CB -0.472 31.904 32.500 -0.207 0.000 0.721 429 K HN 0.711 nan 8.250 nan 0.000 0.447 430 K N 0.297 120.679 120.400 -0.030 0.000 2.063 430 K HA -0.197 4.124 4.320 0.001 0.000 0.208 430 K C 1.204 177.843 176.600 0.065 0.000 1.048 430 K CA 2.032 58.328 56.287 0.013 0.000 0.928 430 K CB -0.200 32.306 32.500 0.009 0.000 0.713 430 K HN 0.197 nan 8.250 nan 0.000 0.442 431 D N -0.042 120.416 120.400 0.097 0.000 2.144 431 D HA -0.154 4.486 4.640 0.001 0.000 0.199 431 D C 1.832 178.301 176.300 0.282 0.000 0.984 431 D CA 1.043 55.142 54.000 0.164 0.000 0.834 431 D CB -0.179 40.732 40.800 0.185 0.000 0.955 431 D HN 0.198 nan 8.370 nan 0.000 0.465 432 F N 1.616 121.575 119.950 0.016 0.000 2.163 432 F HA -0.081 4.446 4.527 -0.001 0.000 0.297 432 F C 2.148 177.966 175.800 0.030 0.000 1.094 432 F CA 0.654 58.684 58.000 0.050 0.000 1.290 432 F CB -0.612 38.415 39.000 0.045 0.000 1.017 432 F HN -0.140 nan 8.300 nan 0.000 0.483 433 D N -0.342 120.173 120.400 0.192 0.000 2.178 433 D HA -0.130 4.511 4.640 0.001 0.000 0.201 433 D C 1.557 177.894 176.300 0.062 0.000 0.980 433 D CA 0.899 54.952 54.000 0.088 0.000 0.842 433 D CB -0.422 40.398 40.800 0.033 0.000 0.948 433 D HN 0.182 nan 8.370 nan 0.000 0.472 434 N N -0.156 118.582 118.700 0.064 0.000 2.461 434 N HA -0.013 4.727 4.740 0.001 0.000 0.188 434 N C -0.252 175.275 175.510 0.028 0.000 1.134 434 N CA 0.308 53.381 53.050 0.038 0.000 0.878 434 N CB 0.307 38.815 38.487 0.034 0.000 0.972 434 N HN 0.036 nan 8.380 nan 0.000 0.456 435 T N 0.752 115.326 114.554 0.032 0.000 2.806 435 T HA 0.279 4.629 4.350 0.001 0.000 0.290 435 T C 0.520 175.224 174.700 0.007 0.000 0.966 435 T CA -0.467 61.636 62.100 0.004 0.000 1.060 435 T CB 2.100 70.952 68.868 -0.027 0.000 0.927 435 T HN -0.255 nan 8.240 nan 0.000 0.485 436 V N 3.268 123.181 119.914 -0.001 0.000 2.655 436 V HA 0.360 4.481 4.120 0.001 0.000 0.300 436 V C 0.957 177.055 176.094 0.007 0.000 1.044 436 V CA -0.510 61.791 62.300 0.002 0.000 1.095 436 V CB 0.472 32.294 31.823 -0.002 0.000 0.952 436 V HN 1.103 nan 8.190 nan 0.000 0.485 437 A N 6.127 128.958 122.820 0.018 0.000 2.346 437 A HA 0.643 4.963 4.320 0.001 0.000 0.252 437 A C -0.268 177.342 177.584 0.044 0.000 1.089 437 A CA -0.313 51.746 52.037 0.037 0.000 0.797 437 A CB 0.140 19.163 19.000 0.039 0.000 1.047 437 A HN 0.739 nan 8.150 nan 0.000 0.494 438 I N 0.711 121.316 120.570 0.058 0.000 2.362 438 I HA 0.317 4.488 4.170 0.001 0.000 0.289 438 I C -0.387 175.789 176.117 0.098 0.000 0.994 438 I CA -0.188 61.147 61.300 0.059 0.000 1.158 438 I CB 1.481 39.498 38.000 0.029 0.000 1.315 438 I HN 0.810 nan 8.210 nan 0.000 0.451 439 H N 7.206 126.274 119.070 -0.003 0.000 2.572 439 H HA 0.619 5.177 4.556 0.003 0.000 0.359 439 H C -2.540 172.788 175.328 -0.000 0.000 1.134 439 H CA -1.833 54.211 56.048 -0.007 0.000 1.187 439 H CB 1.798 31.552 29.762 -0.014 0.000 1.597 439 H HN 0.305 nan 8.280 nan 0.000 0.524 440 P HA 0.276 nan 4.420 nan 0.000 0.297 440 P C -1.164 176.026 177.300 -0.184 0.000 1.342 440 P CA -0.630 62.113 63.100 -0.594 0.000 0.801 440 P CB 1.185 32.509 31.700 -0.627 0.000 0.920 441 T N -1.668 112.845 114.554 -0.069 0.000 2.907 441 T HA 0.672 5.023 4.350 0.001 0.000 0.290 441 T C 0.891 175.622 174.700 0.050 0.000 1.066 441 T CA -0.352 61.756 62.100 0.014 0.000 1.012 441 T CB 1.675 70.571 68.868 0.048 0.000 1.184 441 T HN 0.101 nan 8.240 nan 0.000 0.522 442 A N 0.362 123.263 122.820 0.135 0.000 1.970 442 A HA 0.428 4.748 4.320 0.001 0.000 0.216 442 A C 2.481 180.168 177.584 0.172 0.000 1.170 442 A CA 1.310 53.484 52.037 0.228 0.000 0.645 442 A CB -1.374 17.826 19.000 0.334 0.000 0.816 442 A HN 1.259 nan 8.150 nan 0.000 0.447 443 A N 1.137 124.080 122.820 0.205 0.000 2.019 443 A HA -0.173 4.148 4.320 0.001 0.000 0.219 443 A C 1.876 179.630 177.584 0.283 0.000 1.164 443 A CA 1.596 53.825 52.037 0.320 0.000 0.644 443 A CB -0.664 18.547 19.000 0.351 0.000 0.805 443 A HN 0.791 nan 8.150 nan 0.000 0.449 444 E N -0.151 120.138 120.200 0.149 0.000 2.267 444 E HA -0.226 4.125 4.350 0.001 0.000 0.197 444 E C 1.180 177.811 176.600 0.052 0.000 0.998 444 E CA 1.098 57.564 56.400 0.109 0.000 0.830 444 E CB -0.317 29.427 29.700 0.073 0.000 0.751 444 E HN 0.556 nan 8.360 nan 0.000 0.491 445 E N 0.486 120.655 120.200 -0.051 0.000 2.160 445 E HA -0.159 4.192 4.350 0.001 0.000 0.195 445 E C 1.588 178.138 176.600 -0.083 0.000 0.991 445 E CA 0.886 57.196 56.400 -0.151 0.000 0.810 445 E CB -0.282 29.255 29.700 -0.271 0.000 0.742 445 E HN 0.417 nan 8.360 nan 0.000 0.466 446 F N 0.167 120.130 119.950 0.021 0.000 2.502 446 F HA -0.089 4.441 4.527 0.004 0.000 0.298 446 F C 2.168 178.040 175.800 0.120 0.000 1.111 446 F CA 0.613 58.611 58.000 -0.003 0.000 1.445 446 F CB -0.051 38.746 39.000 -0.339 0.000 1.081 446 F HN -0.099 nan 8.300 nan 0.000 0.558 447 V N -3.585 116.481 119.914 0.254 0.000 3.578 447 V HA 0.208 4.329 4.120 0.001 0.000 0.290 447 V C 0.922 177.078 176.094 0.104 0.000 1.376 447 V CA 0.915 63.337 62.300 0.203 0.000 1.083 447 V CB -0.776 31.128 31.823 0.134 0.000 0.911 447 V HN 0.309 nan 8.190 nan 0.000 0.433 448 T N -3.110 111.481 114.554 0.060 0.000 3.339 448 T HA 0.496 4.846 4.350 0.001 0.000 0.292 448 T C 0.018 174.713 174.700 -0.008 0.000 1.012 448 T CA -0.190 61.916 62.100 0.010 0.000 0.937 448 T CB -0.085 68.775 68.868 -0.013 0.000 1.164 448 T HN 0.275 nan 8.240 nan 0.000 0.509 449 M N 2.176 121.767 119.600 -0.016 0.000 2.249 449 M HA 0.506 4.987 4.480 0.001 0.000 0.351 449 M C 0.278 176.545 176.300 -0.055 0.000 1.180 449 M CA -0.566 54.721 55.300 -0.023 0.000 1.127 449 M CB 1.386 33.969 32.600 -0.028 0.000 1.546 449 M HN 0.279 nan 8.290 nan 0.000 0.461 450 R N 0.000 120.539 120.500 0.065 0.000 2.786 450 R HA 0.000 4.341 4.340 0.001 0.000 0.208 450 R CA 0.000 56.170 56.100 0.117 0.000 0.921 450 R CB 0.000 30.342 30.300 0.070 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535