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 1fcj_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV KCRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.534 174.600 -0.111 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 1 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 2 K N 1.304 121.625 120.400 -0.132 0.000 2.895 2 K HA 0.502 4.822 4.320 -0.000 0.000 0.191 2 K C -1.670 174.765 176.600 -0.276 0.000 1.117 2 K CA -0.334 55.813 56.287 -0.235 0.000 0.988 2 K CB 0.182 32.575 32.500 -0.179 0.000 1.181 2 K HN 0.712 nan 8.250 nan 0.000 0.598 3 I N 3.298 123.704 120.570 -0.273 0.000 2.389 3 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 3 I C -0.722 175.256 176.117 -0.232 0.000 0.999 3 I CA -1.081 60.118 61.300 -0.168 0.000 1.129 3 I CB 1.030 38.988 38.000 -0.069 0.000 1.288 3 I HN 0.304 nan 8.210 nan 0.000 0.444 4 Y N 5.091 125.399 120.300 0.013 0.000 2.359 4 Y HA 0.109 4.659 4.550 -0.000 0.000 0.334 4 Y C 1.507 177.423 175.900 0.026 0.000 1.058 4 Y CA -0.240 57.875 58.100 0.025 0.000 1.244 4 Y CB 0.695 39.183 38.460 0.047 0.000 1.187 4 Y HN 0.509 nan 8.280 nan 0.000 0.510 5 E N 1.661 121.942 120.200 0.135 0.000 2.268 5 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 5 E C -0.191 176.475 176.600 0.110 0.000 0.995 5 E CA 1.012 57.463 56.400 0.086 0.000 0.836 5 E CB -0.193 29.529 29.700 0.037 0.000 0.763 5 E HN 0.861 nan 8.360 nan 0.000 0.491 6 D N -2.653 117.845 120.400 0.164 0.000 2.671 6 D HA 0.041 4.681 4.640 -0.000 0.000 0.273 6 D C 0.243 176.657 176.300 0.190 0.000 1.264 6 D CA -0.698 53.395 54.000 0.155 0.000 0.788 6 D CB -0.025 40.856 40.800 0.135 0.000 1.324 6 D HN -0.351 nan 8.370 nan 0.000 0.424 7 N N -0.464 118.337 118.700 0.169 0.000 2.364 7 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 7 N C 1.471 177.158 175.510 0.295 0.000 1.022 7 N CA 1.621 54.768 53.050 0.161 0.000 0.883 7 N CB -0.113 38.454 38.487 0.135 0.000 0.965 7 N HN 0.459 nan 8.380 nan 0.000 0.438 8 S N -0.526 115.392 115.700 0.363 0.000 2.423 8 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 8 S C 1.803 176.711 174.600 0.513 0.000 1.014 8 S CA 0.528 58.966 58.200 0.395 0.000 0.965 8 S CB -0.452 62.911 63.200 0.272 0.000 0.785 8 S HN 0.328 nan 8.310 nan 0.000 0.495 9 L N 2.175 123.672 121.223 0.458 0.000 2.610 9 L HA 0.078 4.418 4.340 -0.000 0.000 0.232 9 L C 2.479 179.501 176.870 0.254 0.000 1.149 9 L CA 1.093 56.195 54.840 0.436 0.000 0.872 9 L CB -0.679 41.593 42.059 0.355 0.000 0.992 9 L HN 0.575 nan 8.230 nan 0.000 0.447 10 T N -2.395 112.140 114.554 -0.031 0.000 3.129 10 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 10 T C 0.871 175.508 174.700 -0.105 0.000 1.117 10 T CA -0.474 61.372 62.100 -0.423 0.000 1.034 10 T CB -0.787 67.769 68.868 -0.520 0.000 0.968 10 T HN 0.269 nan 8.240 nan 0.000 0.526 11 I N -0.029 120.584 120.570 0.070 0.000 2.948 11 I HA 0.530 4.699 4.170 -0.000 0.000 0.290 11 I C 1.113 177.272 176.117 0.070 0.000 1.226 11 I CA 0.176 61.516 61.300 0.065 0.000 1.413 11 I CB -0.563 37.488 38.000 0.086 0.000 1.352 11 I HN 0.447 nan 8.210 nan 0.000 0.597 12 G N 3.258 112.068 108.800 0.017 0.000 2.642 12 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 12 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 12 G C -0.005 174.906 174.900 0.019 0.000 1.338 12 G CA 0.251 45.328 45.100 -0.039 0.000 0.883 12 G HN 1.591 nan 8.290 nan 0.000 0.570 13 H N -0.851 118.245 119.070 0.043 0.000 2.791 13 H HA -0.141 4.415 4.556 -0.000 0.000 0.302 13 H C 1.281 176.634 175.328 0.040 0.000 1.198 13 H CA 2.072 58.147 56.048 0.045 0.000 1.145 13 H CB -2.096 27.699 29.762 0.055 0.000 1.385 13 H HN 1.320 nan 8.280 nan 0.000 0.409 14 T N -0.596 114.003 114.554 0.075 0.000 2.913 14 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 14 T C -1.920 172.823 174.700 0.072 0.000 1.029 14 T CA -1.510 60.633 62.100 0.072 0.000 1.104 14 T CB 1.957 70.860 68.868 0.058 0.000 0.964 14 T HN 0.125 nan 8.240 nan 0.000 0.532 15 P HA 0.295 nan 4.420 nan 0.000 0.275 15 P C -1.051 176.279 177.300 0.051 0.000 1.228 15 P CA -0.744 62.390 63.100 0.056 0.000 0.786 15 P CB 0.779 32.507 31.700 0.047 0.000 0.927 16 L N 4.274 125.525 121.223 0.048 0.000 2.276 16 L HA 0.324 4.664 4.340 -0.000 0.000 0.286 16 L C -0.774 176.117 176.870 0.035 0.000 1.024 16 L CA -0.520 54.348 54.840 0.046 0.000 0.826 16 L CB 1.077 43.163 42.059 0.046 0.000 1.211 16 L HN 0.081 nan 8.230 nan 0.000 0.422 17 V N 5.484 125.417 119.914 0.033 0.000 2.417 17 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 17 V C 0.304 176.411 176.094 0.022 0.000 1.024 17 V CA -0.853 61.462 62.300 0.024 0.000 0.861 17 V CB 1.529 33.364 31.823 0.020 0.000 0.985 17 V HN 0.705 nan 8.190 nan 0.000 0.436 18 R N 4.399 124.909 120.500 0.017 0.000 2.489 18 R HA 0.341 4.681 4.340 -0.000 0.000 0.287 18 R C -0.809 175.499 176.300 0.012 0.000 1.053 18 R CA -0.330 55.779 56.100 0.016 0.000 1.036 18 R CB 0.330 30.638 30.300 0.012 0.000 0.966 18 R HN 0.672 nan 8.270 nan 0.000 0.432 19 L N 5.217 126.446 121.223 0.012 0.000 2.290 19 L HA 0.152 4.492 4.340 -0.000 0.000 0.284 19 L C 0.847 177.720 176.870 0.006 0.000 1.078 19 L CA -0.440 54.404 54.840 0.007 0.000 0.815 19 L CB 1.275 43.337 42.059 0.005 0.000 1.162 19 L HN 0.767 nan 8.230 nan 0.000 0.435 20 N N 1.851 120.554 118.700 0.004 0.000 2.415 20 N HA 0.059 4.799 4.740 -0.000 0.000 0.174 20 N C 1.345 176.856 175.510 0.002 0.000 1.048 20 N CA 0.539 53.591 53.050 0.004 0.000 0.895 20 N CB 0.563 39.051 38.487 0.003 0.000 1.036 20 N HN 0.556 nan 8.380 nan 0.000 0.449 21 R N 0.209 120.710 120.500 0.000 0.000 2.191 21 R HA 0.335 4.675 4.340 -0.000 0.000 0.196 21 R C 0.453 176.751 176.300 -0.002 0.000 0.991 21 R CA 0.048 56.148 56.100 -0.001 0.000 1.075 21 R CB 0.754 31.053 30.300 -0.002 0.000 1.040 21 R HN 0.060 nan 8.270 nan 0.000 0.526 22 I N 1.903 122.471 120.570 -0.003 0.000 2.363 22 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 22 I C 0.786 176.900 176.117 -0.005 0.000 1.075 22 I CA 0.270 61.566 61.300 -0.006 0.000 1.333 22 I CB 0.758 38.753 38.000 -0.008 0.000 1.415 22 I HN 0.354 nan 8.210 nan 0.000 0.502 23 G N 5.893 114.690 108.800 -0.005 0.000 2.698 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 23 G C 0.157 175.059 174.900 0.004 0.000 1.345 23 G CA -0.009 45.089 45.100 -0.003 0.000 0.871 23 G HN 0.851 nan 8.290 nan 0.000 0.540 24 N N 0.835 119.541 118.700 0.010 0.000 2.313 24 N HA 0.421 5.161 4.740 -0.000 0.000 0.207 24 N C 1.634 177.153 175.510 0.014 0.000 1.141 24 N CA 1.189 54.247 53.050 0.014 0.000 0.830 24 N CB 0.353 38.852 38.487 0.021 0.000 1.008 24 N HN 2.445 nan 8.380 nan 0.000 0.481 25 G N 0.348 109.156 108.800 0.013 0.000 2.195 25 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.246 25 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.246 25 G C 0.971 175.881 174.900 0.017 0.000 0.984 25 G CA 0.156 45.263 45.100 0.012 0.000 0.633 25 G HN 0.473 nan 8.290 nan 0.000 0.525 26 R N -0.315 120.199 120.500 0.023 0.000 2.432 26 R HA 0.410 4.750 4.340 -0.000 0.000 0.260 26 R C 0.677 176.999 176.300 0.035 0.000 0.935 26 R CA -0.182 55.936 56.100 0.030 0.000 1.080 26 R CB 0.389 30.713 30.300 0.040 0.000 1.155 26 R HN 0.437 nan 8.270 nan 0.000 0.531 27 I N 2.348 122.934 120.570 0.027 0.000 2.352 27 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 27 I C -0.275 175.859 176.117 0.028 0.000 1.036 27 I CA -0.218 61.098 61.300 0.026 0.000 1.336 27 I CB 0.940 38.946 38.000 0.011 0.000 1.407 27 I HN -0.099 nan 8.210 nan 0.000 0.497 28 L N 6.954 128.201 121.223 0.041 0.000 2.298 28 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 28 L C 0.124 177.024 176.870 0.051 0.000 1.013 28 L CA -0.579 54.287 54.840 0.043 0.000 0.824 28 L CB 1.494 43.583 42.059 0.050 0.000 1.221 28 L HN 0.617 nan 8.230 nan 0.000 0.418 29 A N 3.655 126.499 122.820 0.040 0.000 2.274 29 A HA 0.454 4.774 4.320 -0.000 0.000 0.309 29 A C -0.304 177.310 177.584 0.051 0.000 1.226 29 A CA -0.535 51.526 52.037 0.040 0.000 0.853 29 A CB 0.753 19.767 19.000 0.023 0.000 1.146 29 A HN 0.707 nan 8.150 nan 0.000 0.518 30 K N 2.885 123.325 120.400 0.067 0.000 2.264 30 K HA 0.451 4.771 4.320 -0.000 0.000 0.277 30 K C -1.012 175.625 176.600 0.061 0.000 1.067 30 K CA -0.384 55.948 56.287 0.074 0.000 0.900 30 K CB 0.746 33.311 32.500 0.107 0.000 1.124 30 K HN 0.425 nan 8.250 nan 0.000 0.469 31 V N 5.550 125.496 119.914 0.053 0.000 2.276 31 V HA 0.046 4.166 4.120 -0.000 0.000 0.249 31 V C 0.804 176.932 176.094 0.056 0.000 1.160 31 V CA -0.213 62.115 62.300 0.046 0.000 1.042 31 V CB 0.564 32.409 31.823 0.037 0.000 1.224 31 V HN 0.824 nan 8.190 nan 0.000 0.496 32 E N 2.226 122.462 120.200 0.060 0.000 2.478 32 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 32 E C 2.146 178.794 176.600 0.079 0.000 1.046 32 E CA 1.000 57.441 56.400 0.069 0.000 0.870 32 E CB 0.214 29.958 29.700 0.073 0.000 0.818 32 E HN 0.856 nan 8.360 nan 0.000 0.527 33 S N 0.344 116.092 115.700 0.082 0.000 2.522 33 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 33 S C 1.283 175.993 174.600 0.183 0.000 0.986 33 S CA -0.006 58.270 58.200 0.128 0.000 0.929 33 S CB 0.036 63.276 63.200 0.067 0.000 0.769 33 S HN -0.010 nan 8.310 nan 0.000 0.529 34 R N 2.753 123.321 120.500 0.115 0.000 4.792 34 R HA 0.414 4.754 4.340 -0.000 0.000 0.205 34 R C -0.567 175.780 176.300 0.079 0.000 1.875 34 R CA 0.039 56.205 56.100 0.109 0.000 1.588 34 R CB -1.321 29.021 30.300 0.070 0.000 1.401 34 R HN 0.419 nan 8.270 nan 0.000 0.834 35 N N 0.390 119.134 118.700 0.072 0.000 2.647 35 N HA 0.447 5.187 4.740 -0.000 0.000 0.266 35 N C -2.882 172.486 175.510 -0.236 0.000 1.373 35 N CA -2.007 51.012 53.050 -0.052 0.000 0.807 35 N CB 2.738 41.204 38.487 -0.035 0.000 1.513 35 N HN -0.101 nan 8.380 nan 0.000 0.505 36 P HA 0.087 nan 4.420 nan 0.000 0.275 36 P C 0.330 177.073 177.300 -0.928 0.000 1.227 36 P CA 0.418 63.057 63.100 -0.768 0.000 0.781 36 P CB 0.715 31.837 31.700 -0.964 0.000 0.906 37 S N 2.232 117.254 115.700 -1.131 0.000 2.929 37 S HA -0.303 4.167 4.470 -0.000 0.000 0.271 37 S C 0.712 175.000 174.600 -0.520 0.000 1.295 37 S CA 0.968 58.697 58.200 -0.785 0.000 1.277 37 S CB -2.855 60.124 63.200 -0.368 0.000 1.557 37 S HN 0.453 nan 8.310 nan 0.000 0.666 38 F N 0.229 120.111 119.950 -0.113 0.000 3.018 38 F HA -0.182 4.345 4.527 -0.000 0.000 0.287 38 F C 0.509 176.291 175.800 -0.030 0.000 0.813 38 F CA 0.727 58.690 58.000 -0.061 0.000 1.209 38 F CB -2.321 36.651 39.000 -0.048 0.000 1.321 38 F HN 1.196 nan 8.300 nan 0.000 0.477 39 S N -2.103 113.650 115.700 0.088 0.000 2.615 39 S HA 0.544 5.014 4.470 -0.000 0.000 0.269 39 S C 0.046 174.680 174.600 0.055 0.000 1.161 39 S CA -0.391 57.856 58.200 0.079 0.000 0.817 39 S CB 1.459 64.701 63.200 0.070 0.000 1.131 39 S HN 0.299 nan 8.310 nan 0.000 0.467 40 V N 1.764 121.718 119.914 0.067 0.000 2.568 40 V HA -0.120 4.000 4.120 -0.000 0.000 0.253 40 V C 1.954 178.094 176.094 0.077 0.000 1.072 40 V CA 2.006 64.360 62.300 0.090 0.000 1.084 40 V CB -0.912 30.977 31.823 0.111 0.000 0.676 40 V HN 0.828 nan 8.190 nan 0.000 0.469 41 K N 0.570 120.999 120.400 0.049 0.000 2.360 41 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 41 K C 2.192 178.794 176.600 0.003 0.000 1.046 41 K CA 1.490 57.788 56.287 0.018 0.000 0.945 41 K CB -1.551 30.951 32.500 0.004 0.000 0.750 41 K HN 0.901 nan 8.250 nan 0.000 0.464 42 C N 0.108 119.435 119.300 0.045 0.000 2.411 42 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 42 C C 2.393 177.369 174.990 -0.023 0.000 1.288 42 C CA 0.186 59.286 59.018 0.136 0.000 1.764 42 C CB -0.922 26.897 27.740 0.133 0.000 1.974 42 C HN 0.360 nan 8.230 nan 0.000 0.498 43 R N 1.799 122.254 120.500 -0.076 0.000 2.081 43 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 43 R C 2.322 178.454 176.300 -0.280 0.000 1.131 43 R CA 2.037 58.027 56.100 -0.184 0.000 0.960 43 R CB -0.489 29.673 30.300 -0.230 0.000 0.856 43 R HN 0.838 nan 8.270 nan 0.000 0.436 44 I N -2.924 117.513 120.570 -0.222 0.000 2.716 44 I HA 0.167 4.336 4.170 -0.000 0.000 0.259 44 I C 2.074 178.036 176.117 -0.257 0.000 1.172 44 I CA 1.179 62.346 61.300 -0.222 0.000 1.478 44 I CB -0.492 37.430 38.000 -0.131 0.000 1.104 44 I HN -0.009 nan 8.210 nan 0.000 0.439 45 G N 1.367 110.018 108.800 -0.248 0.000 2.421 45 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 45 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 45 G C 1.777 176.392 174.900 -0.475 0.000 1.171 45 G CA 1.033 45.954 45.100 -0.299 0.000 0.775 45 G HN 0.563 nan 8.290 nan 0.000 0.543 46 A N 1.094 123.542 122.820 -0.620 0.000 1.855 46 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 46 A C 2.199 178.973 177.584 -1.351 0.000 1.191 46 A CA 2.068 53.428 52.037 -1.128 0.000 0.613 46 A CB -0.650 17.588 19.000 -1.268 0.000 0.829 46 A HN 0.413 nan 8.150 nan 0.000 0.442 47 N N -0.780 117.414 118.700 -0.844 0.000 2.244 47 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 47 N C 1.733 177.129 175.510 -0.189 0.000 1.016 47 N CA 1.484 54.312 53.050 -0.370 0.000 0.866 47 N CB -0.304 38.101 38.487 -0.137 0.000 0.980 47 N HN 0.503 nan 8.380 nan 0.000 0.430 48 M N -0.597 118.863 119.600 -0.232 0.000 2.229 48 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 48 M C 1.709 177.925 176.300 -0.141 0.000 1.063 48 M CA 1.036 56.249 55.300 -0.144 0.000 1.114 48 M CB -0.132 32.381 32.600 -0.145 0.000 1.387 48 M HN 0.202 nan 8.290 nan 0.000 0.420 49 I N -1.003 119.429 120.570 -0.230 0.000 2.233 49 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 49 I C 2.147 178.268 176.117 0.005 0.000 1.093 49 I CA 0.997 62.184 61.300 -0.188 0.000 1.380 49 I CB -0.343 37.506 38.000 -0.251 0.000 1.067 49 I HN 0.407 nan 8.210 nan 0.000 0.413 50 W N 1.290 122.564 121.300 -0.044 0.000 2.363 50 W HA -0.220 4.440 4.660 -0.000 0.000 0.296 50 W C 2.279 178.784 176.519 -0.023 0.000 1.212 50 W CA 1.331 58.666 57.345 -0.016 0.000 1.260 50 W CB -1.370 28.085 29.460 -0.008 0.000 1.131 50 W HN 0.306 nan 8.180 nan 0.000 0.530 51 D N -0.198 120.319 120.400 0.193 0.000 2.117 51 D HA -0.124 4.515 4.640 -0.000 0.000 0.197 51 D C 2.245 178.576 176.300 0.052 0.000 0.987 51 D CA 2.183 56.244 54.000 0.101 0.000 0.829 51 D CB -0.275 40.558 40.800 0.055 0.000 0.961 51 D HN -0.090 nan 8.370 nan 0.000 0.460 52 A N 0.279 123.108 122.820 0.015 0.000 1.902 52 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 52 A C 2.086 179.668 177.584 -0.003 0.000 1.181 52 A CA 1.669 53.694 52.037 -0.020 0.000 0.623 52 A CB -0.667 18.283 19.000 -0.082 0.000 0.818 52 A HN 0.356 nan 8.150 nan 0.000 0.443 53 E N 0.021 120.239 120.200 0.030 0.000 2.051 53 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 53 E C 2.033 178.668 176.600 0.057 0.000 0.991 53 E CA 1.471 57.910 56.400 0.065 0.000 0.799 53 E CB -0.192 29.594 29.700 0.143 0.000 0.748 53 E HN 0.596 nan 8.360 nan 0.000 0.449 54 K N 0.620 121.058 120.400 0.063 0.000 2.097 54 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 54 K C 2.057 178.674 176.600 0.030 0.000 1.049 54 K CA 0.938 57.251 56.287 0.043 0.000 0.933 54 K CB -0.099 32.429 32.500 0.047 0.000 0.717 54 K HN 0.009 nan 8.250 nan 0.000 0.442 55 R N -0.239 120.277 120.500 0.026 0.000 2.307 55 R HA -0.005 4.335 4.340 -0.000 0.000 0.199 55 R C 1.062 177.370 176.300 0.013 0.000 1.000 55 R CA 0.599 56.709 56.100 0.017 0.000 1.023 55 R CB 0.133 30.440 30.300 0.012 0.000 0.908 55 R HN 0.441 nan 8.270 nan 0.000 0.473 56 G N 0.674 109.483 108.800 0.016 0.000 2.162 56 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.260 56 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.260 56 G C 0.835 175.739 174.900 0.006 0.000 0.976 56 G CA 0.548 45.656 45.100 0.014 0.000 0.655 56 G HN 0.320 nan 8.290 nan 0.000 0.533 57 V N -2.867 117.045 119.914 -0.003 0.000 2.878 57 V HA 0.598 4.717 4.120 -0.000 0.000 0.250 57 V C 1.199 177.275 176.094 -0.030 0.000 1.075 57 V CA 1.185 63.477 62.300 -0.014 0.000 1.096 57 V CB 0.092 31.905 31.823 -0.016 0.000 0.724 57 V HN 0.645 nan 8.190 nan 0.000 0.467 58 L N 2.963 124.159 121.223 -0.046 0.000 2.282 58 L HA 0.695 5.035 4.340 -0.000 0.000 0.288 58 L C -0.387 176.481 176.870 -0.003 0.000 1.033 58 L CA -0.492 54.290 54.840 -0.098 0.000 0.807 58 L CB 0.758 42.674 42.059 -0.239 0.000 1.209 58 L HN 0.685 nan 8.230 nan 0.000 0.423 59 K N 3.389 123.824 120.400 0.058 0.000 2.658 59 K HA 0.597 4.917 4.320 -0.000 0.000 0.293 59 K C -3.003 173.700 176.600 0.172 0.000 1.026 59 K CA -1.889 54.481 56.287 0.138 0.000 0.871 59 K CB 0.470 33.011 32.500 0.068 0.000 1.524 59 K HN 0.136 nan 8.250 nan 0.000 0.400 60 P HA 0.028 nan 4.420 nan 0.000 0.264 60 P C 0.561 177.897 177.300 0.059 0.000 1.183 60 P CA 1.852 65.009 63.100 0.096 0.000 0.763 60 P CB 0.528 32.255 31.700 0.044 0.000 0.807 61 G N 0.980 109.809 108.800 0.048 0.000 2.308 61 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 61 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 61 G C 0.020 174.911 174.900 -0.015 0.000 1.032 61 G CA -0.138 44.965 45.100 0.005 0.000 0.623 61 G HN 0.544 nan 8.290 nan 0.000 0.506 62 V N 2.128 122.051 119.914 0.016 0.000 2.546 62 V HA 0.577 4.697 4.120 -0.000 0.000 0.284 62 V C 0.326 176.432 176.094 0.020 0.000 1.050 62 V CA -0.220 62.069 62.300 -0.019 0.000 0.981 62 V CB 1.498 33.307 31.823 -0.023 0.000 0.990 62 V HN 0.458 nan 8.190 nan 0.000 0.474 63 E N 3.720 123.921 120.200 0.002 0.000 2.263 63 E HA 0.646 4.995 4.350 -0.000 0.000 0.264 63 E C -1.262 175.410 176.600 0.120 0.000 0.923 63 E CA -0.888 55.569 56.400 0.096 0.000 0.802 63 E CB 2.373 32.172 29.700 0.163 0.000 1.228 63 E HN 0.452 nan 8.360 nan 0.000 0.417 64 L N 1.296 122.572 121.223 0.088 0.000 2.334 64 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 64 L C -0.579 176.327 176.870 0.059 0.000 1.036 64 L CA -0.963 53.900 54.840 0.039 0.000 0.807 64 L CB 1.531 43.571 42.059 -0.031 0.000 1.231 64 L HN 0.216 nan 8.230 nan 0.000 0.438 65 V N 2.003 121.929 119.914 0.019 0.000 2.808 65 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 65 V C -1.550 174.528 176.094 -0.028 0.000 1.099 65 V CA -0.099 62.183 62.300 -0.029 0.000 0.920 65 V CB 2.342 34.097 31.823 -0.113 0.000 1.014 65 V HN 0.869 nan 8.190 nan 0.000 0.425 66 E N 6.811 126.995 120.200 -0.027 0.000 2.304 66 E HA 0.565 4.915 4.350 -0.000 0.000 0.277 66 E C -2.850 173.748 176.600 -0.003 0.000 0.898 66 E CA -1.644 54.748 56.400 -0.013 0.000 0.764 66 E CB 3.331 33.020 29.700 -0.017 0.000 1.216 66 E HN 0.481 nan 8.360 nan 0.000 0.419 67 P HA 0.125 nan 4.420 nan 0.000 0.220 67 P C -0.820 176.509 177.300 0.048 0.000 1.806 67 P CA -0.081 63.034 63.100 0.025 0.000 0.976 67 P CB 0.087 31.807 31.700 0.033 0.000 1.952 68 T N 0.983 115.555 114.554 0.031 0.000 2.971 68 T HA 0.342 4.692 4.350 -0.000 0.000 0.304 68 T C 0.549 175.263 174.700 0.024 0.000 1.038 68 T CA -0.594 61.528 62.100 0.036 0.000 1.007 68 T CB 0.585 69.466 68.868 0.022 0.000 1.055 68 T HN 0.282 nan 8.240 nan 0.000 0.451 69 N N 2.416 121.134 118.700 0.030 0.000 2.143 69 N HA 0.270 5.010 4.740 -0.000 0.000 0.222 69 N C 0.974 176.501 175.510 0.027 0.000 1.264 69 N CA -0.859 52.206 53.050 0.025 0.000 0.897 69 N CB 0.900 39.402 38.487 0.024 0.000 1.092 69 N HN 0.524 nan 8.380 nan 0.000 0.516 70 G N 1.157 109.975 108.800 0.031 0.000 2.945 70 G HA2 0.109 4.068 3.960 -0.000 0.000 0.156 70 G HA3 0.109 4.068 3.960 -0.000 0.000 0.156 70 G C 0.608 175.524 174.900 0.027 0.000 1.375 70 G CA -0.246 44.873 45.100 0.031 0.000 1.039 70 G HN -0.042 nan 8.290 nan 0.000 0.586 71 N N -0.057 118.659 118.700 0.027 0.000 2.149 71 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 71 N C 2.226 177.744 175.510 0.013 0.000 1.019 71 N CA 1.682 54.749 53.050 0.028 0.000 0.857 71 N CB -0.469 38.036 38.487 0.030 0.000 0.997 71 N HN 0.351 nan 8.380 nan 0.000 0.426 72 T N -0.232 114.317 114.554 -0.009 0.000 2.904 72 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 72 T C 1.875 176.558 174.700 -0.028 0.000 1.059 72 T CA 1.167 63.246 62.100 -0.036 0.000 1.137 72 T CB -0.424 68.399 68.868 -0.075 0.000 0.879 72 T HN 0.382 nan 8.240 nan 0.000 0.467 73 G N 1.417 110.213 108.800 -0.008 0.000 2.402 73 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 73 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 73 G C 1.492 176.396 174.900 0.007 0.000 1.162 73 G CA 0.360 45.458 45.100 -0.003 0.000 0.777 73 G HN 0.487 nan 8.290 nan 0.000 0.539 74 I N 1.406 121.992 120.570 0.026 0.000 2.226 74 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 74 I C 3.277 179.449 176.117 0.091 0.000 1.100 74 I CA 0.919 62.249 61.300 0.050 0.000 1.374 74 I CB -0.227 37.803 38.000 0.050 0.000 1.057 74 I HN 0.238 nan 8.210 nan 0.000 0.413 75 A N 1.179 124.047 122.820 0.079 0.000 1.858 75 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 75 A C 2.305 179.809 177.584 -0.135 0.000 1.190 75 A CA 1.422 53.528 52.037 0.114 0.000 0.617 75 A CB -0.942 18.083 19.000 0.042 0.000 0.827 75 A HN 0.360 nan 8.150 nan 0.000 0.443 76 L N -0.691 120.455 121.223 -0.129 0.000 2.079 76 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 76 L C 3.092 179.877 176.870 -0.141 0.000 1.081 76 L CA 1.051 55.788 54.840 -0.172 0.000 0.752 76 L CB -0.541 41.452 42.059 -0.110 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.433 77 A N 0.109 122.893 122.820 -0.059 0.000 1.877 77 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 77 A C 2.201 179.783 177.584 -0.003 0.000 1.186 77 A CA 1.938 53.968 52.037 -0.012 0.000 0.620 77 A CB -0.978 18.038 19.000 0.025 0.000 0.822 77 A HN 0.581 nan 8.150 nan 0.000 0.443 78 Y N -0.008 120.263 120.300 -0.047 0.000 2.200 78 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 78 Y C 1.954 177.833 175.900 -0.034 0.000 1.137 78 Y CA 1.469 59.536 58.100 -0.054 0.000 1.163 78 Y CB -0.979 37.422 38.460 -0.097 0.000 0.988 78 Y HN -0.007 nan 8.280 nan 0.000 0.518 79 V N 1.484 120.859 119.914 -0.899 0.000 2.358 79 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 79 V C 2.902 178.892 176.094 -0.173 0.000 1.047 79 V CA 1.877 63.790 62.300 -0.645 0.000 1.035 79 V CB -1.552 29.842 31.823 -0.715 0.000 0.658 79 V HN 0.649 nan 8.190 nan 0.000 0.452 80 A N -0.049 122.716 122.820 -0.091 0.000 1.972 80 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 80 A C 2.396 180.008 177.584 0.046 0.000 1.169 80 A CA 2.005 54.091 52.037 0.082 0.000 0.635 80 A CB -0.646 18.399 19.000 0.075 0.000 0.810 80 A HN 0.564 nan 8.150 nan 0.000 0.446 81 A N -0.249 122.579 122.820 0.013 0.000 1.898 81 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 81 A C 2.460 180.053 177.584 0.015 0.000 1.181 81 A CA 1.833 53.882 52.037 0.021 0.000 0.620 81 A CB -0.871 18.153 19.000 0.041 0.000 0.819 81 A HN 0.998 nan 8.150 nan 0.000 0.442 82 A N -0.429 122.409 122.820 0.030 0.000 1.968 82 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 82 A C 2.127 179.721 177.584 0.017 0.000 1.169 82 A CA 1.254 53.321 52.037 0.050 0.000 0.638 82 A CB -0.264 18.800 19.000 0.106 0.000 0.812 82 A HN 0.507 nan 8.150 nan 0.000 0.446 83 R N -1.484 119.009 120.500 -0.011 0.000 2.362 83 R HA 0.266 4.606 4.340 -0.000 0.000 0.227 83 R C 0.818 176.889 176.300 -0.381 0.000 0.905 83 R CA 0.441 56.484 56.100 -0.095 0.000 1.067 83 R CB 0.219 30.566 30.300 0.078 0.000 1.078 83 R HN 0.608 nan 8.270 nan 0.000 0.516 84 G N 1.268 109.907 108.800 -0.267 0.000 2.256 84 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.272 84 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.272 84 G C -0.473 174.184 174.900 -0.404 0.000 1.076 84 G CA -0.083 44.839 45.100 -0.297 0.000 0.882 84 G HN 0.327 nan 8.290 nan 0.000 0.497 85 Y N -1.020 119.281 120.300 0.002 0.000 2.487 85 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 85 Y C 0.658 176.561 175.900 0.005 0.000 1.076 85 Y CA -1.245 56.856 58.100 0.002 0.000 1.115 85 Y CB 1.495 39.952 38.460 -0.006 0.000 1.235 85 Y HN 0.038 nan 8.280 nan 0.000 0.468 86 K N 2.044 122.563 120.400 0.197 0.000 2.205 86 K HA 0.480 4.800 4.320 -0.000 0.000 0.279 86 K C -1.688 174.985 176.600 0.121 0.000 1.027 86 K CA -0.361 56.000 56.287 0.123 0.000 0.932 86 K CB 0.728 33.294 32.500 0.111 0.000 1.032 86 K HN 0.516 nan 8.250 nan 0.000 0.466 87 L N 2.423 123.697 121.223 0.085 0.000 2.410 87 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 87 L C -1.234 175.661 176.870 0.041 0.000 0.983 87 L CA 0.086 54.961 54.840 0.058 0.000 0.822 87 L CB 2.367 44.447 42.059 0.035 0.000 1.285 87 L HN 0.590 nan 8.230 nan 0.000 0.409 88 T N 6.121 120.690 114.554 0.026 0.000 2.792 88 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 88 T C -0.656 174.033 174.700 -0.018 0.000 0.990 88 T CA -0.265 61.834 62.100 -0.002 0.000 0.960 88 T CB 0.900 69.748 68.868 -0.035 0.000 0.939 88 T HN 0.450 nan 8.240 nan 0.000 0.439 89 L N 3.724 124.939 121.223 -0.013 0.000 2.333 89 L HA 0.576 4.916 4.340 -0.000 0.000 0.280 89 L C 0.681 177.542 176.870 -0.015 0.000 1.004 89 L CA -0.958 53.874 54.840 -0.013 0.000 0.820 89 L CB 1.938 43.996 42.059 -0.002 0.000 1.247 89 L HN 0.684 nan 8.230 nan 0.000 0.416 90 T N 1.539 116.083 114.554 -0.018 0.000 2.867 90 T HA 0.827 5.177 4.350 -0.000 0.000 0.282 90 T C -0.364 174.334 174.700 -0.003 0.000 1.000 90 T CA -0.742 61.348 62.100 -0.017 0.000 1.042 90 T CB 1.757 70.609 68.868 -0.028 0.000 0.973 90 T HN 0.667 nan 8.240 nan 0.000 0.465 91 M N 0.048 119.646 119.600 -0.003 0.000 2.562 91 M HA 0.538 5.018 4.480 -0.000 0.000 0.281 91 M C -3.429 172.872 176.300 0.001 0.000 1.195 91 M CA -2.185 53.118 55.300 0.004 0.000 0.888 91 M CB 1.531 34.136 32.600 0.009 0.000 1.731 91 M HN 0.219 nan 8.290 nan 0.000 0.493 92 P HA 0.029 nan 4.420 nan 0.000 0.266 92 P C 0.054 177.355 177.300 0.000 0.000 1.195 92 P CA 0.199 63.299 63.100 0.000 0.000 0.768 92 P CB 0.392 32.093 31.700 0.002 0.000 0.838 93 E N 1.257 121.456 120.200 -0.001 0.000 2.409 93 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 93 E C 0.583 177.184 176.600 0.000 0.000 1.024 93 E CA 1.271 57.671 56.400 -0.001 0.000 0.861 93 E CB -0.758 28.941 29.700 -0.002 0.000 0.788 93 E HN 0.442 nan 8.360 nan 0.000 0.521 94 T N -1.215 113.339 114.554 -0.000 0.000 3.118 94 T HA 0.023 4.373 4.350 -0.000 0.000 0.260 94 T C 0.782 175.483 174.700 0.001 0.000 1.139 94 T CA -0.111 61.989 62.100 -0.000 0.000 1.085 94 T CB -0.188 68.679 68.868 -0.002 0.000 0.934 94 T HN 0.019 nan 8.240 nan 0.000 0.518 95 M N 4.059 123.661 119.600 0.003 0.000 2.251 95 M HA 0.214 4.693 4.480 -0.000 0.000 0.343 95 M C 0.688 176.991 176.300 0.006 0.000 1.245 95 M CA -0.613 54.691 55.300 0.006 0.000 1.061 95 M CB 0.382 32.987 32.600 0.008 0.000 1.723 95 M HN 0.398 nan 8.290 nan 0.000 0.449 96 S N 4.047 119.751 115.700 0.007 0.000 2.558 96 S HA -0.005 4.465 4.470 -0.000 0.000 0.287 96 S C 1.104 175.709 174.600 0.009 0.000 1.321 96 S CA -0.428 57.776 58.200 0.007 0.000 1.048 96 S CB 0.127 63.331 63.200 0.008 0.000 0.844 96 S HN 0.785 nan 8.310 nan 0.000 0.512 97 I N 1.868 122.442 120.570 0.008 0.000 2.394 97 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 97 I C 2.176 178.300 176.117 0.011 0.000 1.136 97 I CA 1.421 62.727 61.300 0.009 0.000 1.425 97 I CB -0.733 37.271 38.000 0.007 0.000 1.079 97 I HN 0.803 nan 8.210 nan 0.000 0.425 98 E N 0.440 120.647 120.200 0.012 0.000 2.051 98 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 98 E C 2.336 178.947 176.600 0.019 0.000 0.991 98 E CA 1.331 57.739 56.400 0.015 0.000 0.799 98 E CB -0.692 29.016 29.700 0.013 0.000 0.748 98 E HN 0.455 nan 8.360 nan 0.000 0.449 99 R N 1.288 121.799 120.500 0.018 0.000 2.081 99 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 99 R C 2.442 178.755 176.300 0.021 0.000 1.131 99 R CA 1.349 57.462 56.100 0.022 0.000 0.960 99 R CB -0.058 30.254 30.300 0.020 0.000 0.856 99 R HN 0.042 nan 8.270 nan 0.000 0.436 100 R N 0.045 120.556 120.500 0.017 0.000 2.092 100 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 100 R C 2.209 178.519 176.300 0.017 0.000 1.119 100 R CA 1.686 57.795 56.100 0.016 0.000 0.970 100 R CB -0.136 30.171 30.300 0.012 0.000 0.864 100 R HN 0.204 nan 8.270 nan 0.000 0.440 101 K N 0.528 120.938 120.400 0.018 0.000 2.026 101 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 101 K C 2.081 178.695 176.600 0.023 0.000 1.048 101 K CA 1.153 57.451 56.287 0.019 0.000 0.929 101 K CB -0.292 32.218 32.500 0.018 0.000 0.713 101 K HN 0.033 nan 8.250 nan 0.000 0.439 102 L N 1.688 122.927 121.223 0.027 0.000 2.012 102 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 102 L C 1.931 178.820 176.870 0.032 0.000 1.073 102 L CA 1.609 56.469 54.840 0.033 0.000 0.748 102 L CB -0.427 41.656 42.059 0.041 0.000 0.891 102 L HN 0.130 nan 8.230 nan 0.000 0.431 103 L N -0.746 120.494 121.223 0.028 0.000 2.083 103 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 103 L C 2.644 179.529 176.870 0.025 0.000 1.083 103 L CA 1.031 55.888 54.840 0.027 0.000 0.752 103 L CB -0.769 41.304 42.059 0.022 0.000 0.899 103 L HN 0.223 nan 8.230 nan 0.000 0.433 104 K N 0.556 120.969 120.400 0.022 0.000 2.057 104 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 104 K C 2.160 178.774 176.600 0.023 0.000 1.050 104 K CA 1.503 57.803 56.287 0.021 0.000 0.935 104 K CB -0.455 32.055 32.500 0.018 0.000 0.715 104 K HN 0.244 nan 8.250 nan 0.000 0.439 105 A N 0.818 123.652 122.820 0.024 0.000 1.940 105 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 105 A C 2.059 179.660 177.584 0.028 0.000 1.176 105 A CA 1.326 53.378 52.037 0.025 0.000 0.631 105 A CB -0.550 18.467 19.000 0.027 0.000 0.814 105 A HN 0.296 nan 8.150 nan 0.000 0.446 106 L N -0.963 120.279 121.223 0.032 0.000 2.645 106 L HA 0.202 4.542 4.340 -0.000 0.000 0.235 106 L C 1.545 178.436 176.870 0.034 0.000 1.150 106 L CA 0.469 55.331 54.840 0.038 0.000 0.911 106 L CB -0.258 41.830 42.059 0.048 0.000 1.077 106 L HN 0.604 nan 8.230 nan 0.000 0.438 107 G N -0.219 108.599 108.800 0.028 0.000 2.143 107 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 107 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 107 G C 0.329 175.245 174.900 0.028 0.000 0.981 107 G CA 0.008 45.125 45.100 0.027 0.000 0.665 107 G HN 0.500 nan 8.290 nan 0.000 0.528 108 A N -0.327 122.508 122.820 0.026 0.000 2.354 108 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 108 A C 0.255 177.852 177.584 0.021 0.000 1.109 108 A CA -0.096 51.955 52.037 0.023 0.000 0.800 108 A CB 0.325 19.335 19.000 0.018 0.000 1.045 108 A HN 0.505 nan 8.150 nan 0.000 0.489 109 N N 1.096 119.809 118.700 0.022 0.000 2.414 109 N HA 0.468 5.208 4.740 -0.000 0.000 0.256 109 N C -1.015 174.500 175.510 0.008 0.000 1.029 109 N CA -0.130 52.931 53.050 0.018 0.000 0.948 109 N CB 1.067 39.569 38.487 0.025 0.000 1.102 109 N HN 0.553 nan 8.380 nan 0.000 0.496 110 L N 2.010 123.237 121.223 0.006 0.000 2.289 110 L HA 0.511 4.850 4.340 -0.000 0.000 0.285 110 L C -0.459 176.409 176.870 -0.005 0.000 1.049 110 L CA -1.044 53.797 54.840 0.001 0.000 0.804 110 L CB 1.054 43.116 42.059 0.005 0.000 1.195 110 L HN 0.208 nan 8.230 nan 0.000 0.428 111 V N 5.261 125.168 119.914 -0.012 0.000 2.326 111 V HA 0.336 4.456 4.120 -0.000 0.000 0.281 111 V C 0.178 176.263 176.094 -0.014 0.000 1.015 111 V CA -0.369 61.921 62.300 -0.018 0.000 0.823 111 V CB 1.545 33.347 31.823 -0.034 0.000 1.009 111 V HN 0.526 nan 8.190 nan 0.000 0.436 112 L N 5.411 126.629 121.223 -0.009 0.000 2.276 112 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 112 L C 0.779 177.644 176.870 -0.009 0.000 1.061 112 L CA -0.144 54.692 54.840 -0.006 0.000 0.807 112 L CB 1.494 43.551 42.059 -0.003 0.000 1.177 112 L HN 0.704 nan 8.230 nan 0.000 0.429 113 T N -1.228 113.321 114.554 -0.009 0.000 2.944 113 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 113 T C -0.155 174.541 174.700 -0.008 0.000 1.010 113 T CA -0.935 61.159 62.100 -0.010 0.000 1.025 113 T CB 1.812 70.673 68.868 -0.012 0.000 1.079 113 T HN 0.606 nan 8.240 nan 0.000 0.516 114 E N 0.210 120.405 120.200 -0.008 0.000 2.480 114 E HA 0.208 4.558 4.350 -0.000 0.000 0.258 114 E C 1.511 178.108 176.600 -0.007 0.000 0.984 114 E CA 0.123 56.519 56.400 -0.007 0.000 0.930 114 E CB -0.046 29.649 29.700 -0.008 0.000 0.936 114 E HN 0.821 nan 8.360 nan 0.000 0.466 115 G N 4.142 112.939 108.800 -0.005 0.000 2.469 115 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 115 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 115 G C 1.396 176.292 174.900 -0.006 0.000 1.150 115 G CA 0.771 45.868 45.100 -0.005 0.000 0.763 115 G HN 0.709 nan 8.290 nan 0.000 0.561 116 A N 0.494 123.311 122.820 -0.006 0.000 2.024 116 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 116 A C 2.221 179.800 177.584 -0.008 0.000 1.164 116 A CA 1.810 53.842 52.037 -0.007 0.000 0.643 116 A CB -0.275 18.721 19.000 -0.007 0.000 0.806 116 A HN 0.422 nan 8.150 nan 0.000 0.451 117 K N -0.817 119.577 120.400 -0.009 0.000 2.459 117 K HA 0.248 4.568 4.320 -0.000 0.000 0.193 117 K C 1.239 177.832 176.600 -0.011 0.000 1.030 117 K CA 0.277 56.557 56.287 -0.011 0.000 1.026 117 K CB -0.283 32.210 32.500 -0.012 0.000 0.809 117 K HN 0.608 nan 8.250 nan 0.000 0.504 118 G N 1.698 110.493 108.800 -0.008 0.000 2.601 118 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.261 118 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.261 118 G C 0.531 175.428 174.900 -0.005 0.000 1.289 118 G CA 0.284 45.380 45.100 -0.007 0.000 0.920 118 G HN 0.141 nan 8.290 nan 0.000 0.571 119 M N 0.141 119.740 119.600 -0.001 0.000 2.229 119 M HA 0.079 4.559 4.480 -0.000 0.000 0.264 119 M C 2.369 178.666 176.300 -0.006 0.000 1.063 119 M CA 2.736 58.039 55.300 0.005 0.000 1.114 119 M CB -0.543 32.068 32.600 0.018 0.000 1.387 119 M HN 0.668 nan 8.290 nan 0.000 0.420 120 K N -0.853 119.536 120.400 -0.018 0.000 2.103 120 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 120 K C 1.849 178.434 176.600 -0.025 0.000 1.048 120 K CA 1.639 57.908 56.287 -0.030 0.000 0.930 120 K CB -0.639 31.838 32.500 -0.037 0.000 0.716 120 K HN 0.482 nan 8.250 nan 0.000 0.444 121 G N 0.165 108.954 108.800 -0.018 0.000 2.422 121 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 121 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 121 G C 1.536 176.426 174.900 -0.016 0.000 1.146 121 G CA 0.826 45.916 45.100 -0.018 0.000 0.769 121 G HN 0.437 nan 8.290 nan 0.000 0.547 122 A N 0.747 123.560 122.820 -0.011 0.000 1.898 122 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 122 A C 2.384 179.962 177.584 -0.011 0.000 1.181 122 A CA 1.170 53.202 52.037 -0.008 0.000 0.620 122 A CB -0.330 18.672 19.000 0.003 0.000 0.819 122 A HN 0.363 nan 8.150 nan 0.000 0.442 123 I N -0.940 119.625 120.570 -0.008 0.000 2.226 123 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 123 I C 2.767 178.871 176.117 -0.022 0.000 1.100 123 I CA 1.717 63.011 61.300 -0.010 0.000 1.374 123 I CB -0.261 37.729 38.000 -0.016 0.000 1.057 123 I HN 0.353 nan 8.210 nan 0.000 0.413 124 Q N 1.279 121.064 119.800 -0.027 0.000 2.050 124 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 124 Q C 2.065 178.045 176.000 -0.032 0.000 0.980 124 Q CA 1.812 57.598 55.803 -0.029 0.000 0.840 124 Q CB -0.154 28.568 28.738 -0.028 0.000 0.898 124 Q HN 0.135 nan 8.270 nan 0.000 0.424 125 K N -0.116 120.264 120.400 -0.033 0.000 2.063 125 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 125 K C 1.758 178.322 176.600 -0.060 0.000 1.048 125 K CA 1.594 57.856 56.287 -0.043 0.000 0.928 125 K CB -0.788 31.689 32.500 -0.039 0.000 0.713 125 K HN 0.244 nan 8.250 nan 0.000 0.442 126 A N 0.860 123.648 122.820 -0.054 0.000 1.883 126 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 126 A C 2.007 179.551 177.584 -0.068 0.000 1.186 126 A CA 2.000 53.996 52.037 -0.068 0.000 0.624 126 A CB -0.629 18.347 19.000 -0.040 0.000 0.822 126 A HN 0.537 nan 8.150 nan 0.000 0.444 127 E N -0.350 119.825 120.200 -0.043 0.000 2.110 127 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 127 E C 1.989 178.568 176.600 -0.034 0.000 0.988 127 E CA 1.318 57.700 56.400 -0.031 0.000 0.804 127 E CB -0.187 29.499 29.700 -0.023 0.000 0.745 127 E HN 0.748 nan 8.360 nan 0.000 0.458 128 E N 0.591 120.766 120.200 -0.042 0.000 2.106 128 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 128 E C 2.138 178.705 176.600 -0.055 0.000 0.984 128 E CA 0.701 57.078 56.400 -0.038 0.000 0.806 128 E CB -0.033 29.645 29.700 -0.036 0.000 0.750 128 E HN 0.283 nan 8.360 nan 0.000 0.458 129 I N 0.663 121.167 120.570 -0.111 0.000 2.179 129 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 129 I C 2.361 178.370 176.117 -0.179 0.000 1.088 129 I CA 0.825 61.994 61.300 -0.218 0.000 1.357 129 I CB -0.270 37.502 38.000 -0.381 0.000 1.051 129 I HN -0.003 nan 8.210 nan 0.000 0.409 130 V N 1.241 121.091 119.914 -0.106 0.000 2.287 130 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 130 V C 2.738 178.893 176.094 0.101 0.000 1.053 130 V CA 2.100 64.435 62.300 0.059 0.000 1.027 130 V CB -1.121 30.726 31.823 0.041 0.000 0.646 130 V HN 0.517 nan 8.190 nan 0.000 0.447 131 A N 0.619 123.465 122.820 0.042 0.000 2.024 131 A HA -0.215 4.104 4.320 -0.000 0.000 0.220 131 A C 2.497 180.117 177.584 0.059 0.000 1.164 131 A CA 2.136 54.198 52.037 0.042 0.000 0.643 131 A CB -0.719 18.291 19.000 0.017 0.000 0.806 131 A HN 0.717 nan 8.150 nan 0.000 0.451 132 S N -1.616 114.127 115.700 0.072 0.000 2.474 132 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 132 S C 0.452 175.130 174.600 0.130 0.000 0.997 132 S CA 1.185 59.438 58.200 0.087 0.000 0.949 132 S CB -0.002 63.247 63.200 0.082 0.000 0.766 132 S HN 0.448 nan 8.310 nan 0.000 0.517 133 D N 0.039 120.551 120.400 0.187 0.000 3.171 133 D HA 0.269 4.909 4.640 -0.000 0.000 0.240 133 D C -2.604 173.765 176.300 0.115 0.000 1.432 133 D CA -1.145 52.931 54.000 0.128 0.000 0.892 133 D CB 0.716 41.571 40.800 0.092 0.000 1.499 133 D HN -0.076 nan 8.370 nan 0.000 0.597 134 P HA -0.198 nan 4.420 nan 0.000 0.218 134 P C 1.319 178.632 177.300 0.020 0.000 1.152 134 P CA 1.503 64.643 63.100 0.065 0.000 0.857 134 P CB 0.355 32.079 31.700 0.040 0.000 0.787 135 Q N -1.027 118.761 119.800 -0.019 0.000 2.230 135 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 135 Q C 2.158 178.094 176.000 -0.108 0.000 0.963 135 Q CA 0.999 56.774 55.803 -0.048 0.000 0.866 135 Q CB -0.237 28.474 28.738 -0.044 0.000 0.931 135 Q HN 0.287 nan 8.270 nan 0.000 0.452 136 K N -0.455 119.817 120.400 -0.213 0.000 2.314 136 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 136 K C -0.445 175.837 176.600 -0.531 0.000 1.045 136 K CA 0.298 56.322 56.287 -0.438 0.000 0.988 136 K CB 0.500 32.578 32.500 -0.704 0.000 0.783 136 K HN 0.044 nan 8.250 nan 0.000 0.484 137 Y N 0.408 120.705 120.300 -0.005 0.000 2.429 137 Y HA 0.410 4.960 4.550 -0.000 0.000 0.342 137 Y C -0.778 175.110 175.900 -0.021 0.000 1.004 137 Y CA -1.510 56.583 58.100 -0.011 0.000 1.075 137 Y CB 1.842 40.297 38.460 -0.008 0.000 1.214 137 Y HN -0.147 nan 8.280 nan 0.000 0.455 138 L N 4.511 125.822 121.223 0.147 0.000 2.385 138 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 138 L C -1.931 174.959 176.870 0.033 0.000 0.990 138 L CA -0.879 53.992 54.840 0.051 0.000 0.821 138 L CB 1.733 43.784 42.059 -0.013 0.000 1.279 138 L HN 0.658 nan 8.230 nan 0.000 0.412 139 L N 5.247 126.481 121.223 0.018 0.000 2.298 139 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 139 L C 0.043 176.909 176.870 -0.006 0.000 1.013 139 L CA -0.147 54.695 54.840 0.004 0.000 0.824 139 L CB 1.415 43.479 42.059 0.009 0.000 1.221 139 L HN 0.818 nan 8.230 nan 0.000 0.418 140 L N 2.734 123.944 121.223 -0.021 0.000 2.179 140 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 140 L C 0.462 177.327 176.870 -0.008 0.000 1.096 140 L CA 0.308 55.130 54.840 -0.030 0.000 0.779 140 L CB -0.277 41.743 42.059 -0.064 0.000 0.922 140 L HN 0.792 nan 8.230 nan 0.000 0.443 141 Q N 0.465 120.274 119.800 0.015 0.000 2.451 141 Q HA -0.251 4.089 4.340 -0.000 0.000 0.334 141 Q C 1.077 177.097 176.000 0.034 0.000 1.462 141 Q CA 0.573 56.412 55.803 0.061 0.000 0.876 141 Q CB -1.016 27.765 28.738 0.073 0.000 1.125 141 Q HN 0.650 nan 8.270 nan 0.000 0.358 142 Q N -0.669 119.102 119.800 -0.048 0.000 2.248 142 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 142 Q C 0.949 176.833 176.000 -0.194 0.000 0.984 142 Q CA 1.962 57.659 55.803 -0.176 0.000 0.875 142 Q CB -0.238 28.302 28.738 -0.330 0.000 0.910 142 Q HN 0.667 nan 8.270 nan 0.000 0.433 143 F N 1.345 121.340 119.950 0.076 0.000 2.502 143 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 143 F C 1.948 177.806 175.800 0.097 0.000 1.111 143 F CA 1.020 59.088 58.000 0.113 0.000 1.445 143 F CB 0.391 39.516 39.000 0.209 0.000 1.081 143 F HN 0.296 nan 8.300 nan 0.000 0.558 144 S N -2.859 112.963 115.700 0.204 0.000 2.728 144 S HA 0.104 4.574 4.470 -0.000 0.000 0.257 144 S C 0.310 174.958 174.600 0.080 0.000 1.060 144 S CA -0.568 57.717 58.200 0.141 0.000 1.126 144 S CB -0.359 62.919 63.200 0.131 0.000 1.099 144 S HN 0.127 nan 8.310 nan 0.000 0.617 145 N N 3.788 122.520 118.700 0.054 0.000 2.431 145 N HA 0.266 5.006 4.740 -0.000 0.000 0.265 145 N C -2.054 173.472 175.510 0.026 0.000 1.184 145 N CA -1.586 51.481 53.050 0.027 0.000 0.943 145 N CB 1.298 39.786 38.487 0.002 0.000 1.080 145 N HN 0.022 nan 8.380 nan 0.000 0.477 146 P HA -0.110 nan 4.420 nan 0.000 0.220 146 P C 0.658 177.974 177.300 0.027 0.000 1.144 146 P CA 1.014 64.134 63.100 0.034 0.000 0.800 146 P CB 0.165 31.884 31.700 0.033 0.000 0.772 147 A N -0.599 122.228 122.820 0.011 0.000 2.178 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 147 A C 2.244 179.814 177.584 -0.022 0.000 1.157 147 A CA 1.467 53.504 52.037 -0.001 0.000 0.689 147 A CB -1.286 17.707 19.000 -0.012 0.000 0.787 147 A HN 0.174 nan 8.150 nan 0.000 0.465 148 N N 0.740 119.435 118.700 -0.009 0.000 2.081 148 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 148 N C -0.803 174.752 175.510 0.075 0.000 1.053 148 N CA 1.674 54.724 53.050 -0.000 0.000 0.846 148 N CB -0.909 37.582 38.487 0.007 0.000 1.032 148 N HN 0.264 nan 8.380 nan 0.000 0.431 149 P HA -0.119 nan 4.420 nan 0.000 0.220 149 P C 1.174 178.541 177.300 0.113 0.000 1.148 149 P CA 1.151 64.348 63.100 0.162 0.000 0.803 149 P CB -0.051 31.714 31.700 0.110 0.000 0.782 150 E N -0.074 120.160 120.200 0.056 0.000 2.085 150 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 150 E C 1.957 178.559 176.600 0.003 0.000 0.994 150 E CA 0.855 57.277 56.400 0.037 0.000 0.801 150 E CB -0.468 29.251 29.700 0.031 0.000 0.743 150 E HN 0.031 nan 8.360 nan 0.000 0.453 151 I N 1.252 121.784 120.570 -0.063 0.000 2.361 151 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 151 I C 1.911 177.917 176.117 -0.185 0.000 1.133 151 I CA 1.461 62.681 61.300 -0.134 0.000 1.413 151 I CB -0.300 37.564 38.000 -0.226 0.000 1.073 151 I HN 0.219 nan 8.210 nan 0.000 0.424 152 H N -0.306 118.756 119.070 -0.014 0.000 2.470 152 H HA -0.040 4.516 4.556 -0.000 0.000 0.289 152 H C 1.938 177.232 175.328 -0.058 0.000 1.033 152 H CA 1.340 57.371 56.048 -0.029 0.000 1.331 152 H CB 0.003 29.768 29.762 0.005 0.000 1.414 152 H HN 0.518 nan 8.280 nan 0.000 0.545 153 E N 1.207 121.452 120.200 0.074 0.000 2.152 153 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 153 E C 1.432 177.986 176.600 -0.076 0.000 0.983 153 E CA 0.633 57.063 56.400 0.049 0.000 0.818 153 E CB 0.286 30.039 29.700 0.089 0.000 0.758 153 E HN 0.354 nan 8.360 nan 0.000 0.467 154 K N -0.804 119.550 120.400 -0.076 0.000 2.356 154 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 154 K C 1.709 178.212 176.600 -0.161 0.000 1.037 154 K CA 1.234 57.458 56.287 -0.106 0.000 1.014 154 K CB 0.661 33.146 32.500 -0.025 0.000 0.815 154 K HN 0.181 nan 8.250 nan 0.000 0.507 155 T N -3.603 110.854 114.554 -0.163 0.000 3.361 155 T HA 0.009 4.359 4.350 -0.000 0.000 0.241 155 T C 2.050 176.645 174.700 -0.174 0.000 0.998 155 T CA 0.278 62.273 62.100 -0.175 0.000 1.215 155 T CB -0.403 68.381 68.868 -0.140 0.000 1.196 155 T HN -0.181 nan 8.240 nan 0.000 0.376 156 T N 2.046 116.551 114.554 -0.081 0.000 2.635 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 156 T C 2.172 176.823 174.700 -0.082 0.000 1.040 156 T CA 1.916 64.011 62.100 -0.008 0.000 1.156 156 T CB -1.284 67.701 68.868 0.196 0.000 0.863 156 T HN 0.616 nan 8.240 nan 0.000 0.430 157 G N 2.458 111.173 108.800 -0.142 0.000 2.480 157 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 157 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 157 G C -0.655 174.100 174.900 -0.242 0.000 1.200 157 G CA 0.748 45.743 45.100 -0.176 0.000 0.782 157 G HN 0.398 nan 8.290 nan 0.000 0.554 158 P HA -0.058 nan 4.420 nan 0.000 0.216 158 P C 1.650 178.935 177.300 -0.026 0.000 1.153 158 P CA 1.441 64.268 63.100 -0.454 0.000 0.858 158 P CB -0.017 31.372 31.700 -0.518 0.000 0.789 159 E N -0.848 119.310 120.200 -0.070 0.000 2.051 159 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 159 E C 2.000 178.633 176.600 0.056 0.000 0.991 159 E CA 0.984 57.385 56.400 0.001 0.000 0.799 159 E CB -0.555 29.120 29.700 -0.041 0.000 0.748 159 E HN 0.246 nan 8.360 nan 0.000 0.449 160 I N 0.409 121.013 120.570 0.058 0.000 2.179 160 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 160 I C 2.377 178.580 176.117 0.142 0.000 1.088 160 I CA 0.944 62.293 61.300 0.082 0.000 1.357 160 I CB -0.333 37.684 38.000 0.029 0.000 1.051 160 I HN 0.380 nan 8.210 nan 0.000 0.409 161 W N 1.987 123.313 121.300 0.043 0.000 2.333 161 W HA -0.282 4.378 4.660 -0.000 0.000 0.316 161 W C 2.428 178.991 176.519 0.074 0.000 1.215 161 W CA 1.982 59.384 57.345 0.095 0.000 1.278 161 W CB -0.059 29.546 29.460 0.242 0.000 1.154 161 W HN 0.126 nan 8.180 nan 0.000 0.486 162 E N 0.873 121.162 120.200 0.148 0.000 2.072 162 E HA -0.170 4.179 4.350 -0.000 0.000 0.190 162 E C 1.582 178.158 176.600 -0.039 0.000 0.982 162 E CA 1.812 58.226 56.400 0.024 0.000 0.803 162 E CB -0.640 29.132 29.700 0.120 0.000 0.755 162 E HN 0.077 nan 8.360 nan 0.000 0.453 163 D N -0.840 119.560 120.400 0.001 0.000 2.218 163 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 163 D C 1.502 177.774 176.300 -0.047 0.000 0.976 163 D CA 1.812 55.810 54.000 -0.004 0.000 0.853 163 D CB -0.348 40.467 40.800 0.025 0.000 0.939 163 D HN 0.388 nan 8.370 nan 0.000 0.481 164 T N -2.785 111.711 114.554 -0.096 0.000 3.122 164 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 164 T C 0.110 174.668 174.700 -0.238 0.000 1.067 164 T CA -0.265 61.755 62.100 -0.134 0.000 0.966 164 T CB 0.204 69.000 68.868 -0.120 0.000 1.002 164 T HN -0.185 nan 8.240 nan 0.000 0.542 165 D N 1.542 121.773 120.400 -0.281 0.000 2.701 165 D HA -0.179 4.461 4.640 -0.000 0.000 0.235 165 D C 1.316 177.266 176.300 -0.584 0.000 1.155 165 D CA 1.556 55.352 54.000 -0.341 0.000 0.649 165 D CB -1.696 38.993 40.800 -0.186 0.000 1.050 165 D HN 0.925 nan 8.370 nan 0.000 0.425 166 G N -0.376 107.776 108.800 -1.079 0.000 2.189 166 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 166 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 166 G C 0.596 175.081 174.900 -0.691 0.000 0.975 166 G CA 0.381 44.497 45.100 -1.640 0.000 0.644 166 G HN 0.392 nan 8.290 nan 0.000 0.537 167 Q N -0.090 119.480 119.800 -0.384 0.000 2.294 167 Q HA 0.341 4.681 4.340 -0.000 0.000 0.256 167 Q C 0.627 176.578 176.000 -0.083 0.000 0.907 167 Q CA 0.135 55.834 55.803 -0.173 0.000 0.954 167 Q CB 0.382 29.048 28.738 -0.119 0.000 1.102 167 Q HN 0.645 nan 8.270 nan 0.000 0.429 168 V N 1.003 120.881 119.914 -0.059 0.000 2.364 168 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 168 V C 0.271 176.430 176.094 0.108 0.000 1.036 168 V CA -0.171 62.163 62.300 0.057 0.000 0.880 168 V CB 1.134 33.021 31.823 0.108 0.000 0.991 168 V HN 0.176 nan 8.190 nan 0.000 0.460 169 D N 4.626 125.090 120.400 0.106 0.000 2.324 169 D HA 0.158 4.798 4.640 -0.000 0.000 0.212 169 D C 0.130 176.520 176.300 0.150 0.000 0.984 169 D CA 0.905 54.970 54.000 0.107 0.000 0.885 169 D CB 1.169 42.011 40.800 0.071 0.000 0.996 169 D HN 0.432 nan 8.370 nan 0.000 0.505 170 V N 1.067 121.097 119.914 0.192 0.000 2.841 170 V HA 0.377 4.497 4.120 -0.000 0.000 0.310 170 V C -1.369 174.893 176.094 0.281 0.000 1.090 170 V CA -1.010 61.433 62.300 0.239 0.000 0.930 170 V CB 2.865 34.853 31.823 0.275 0.000 1.014 170 V HN -0.065 nan 8.190 nan 0.000 0.425 171 F N 5.437 125.445 119.950 0.097 0.000 2.507 171 F HA 0.732 5.259 4.527 -0.000 0.000 0.328 171 F C -0.833 174.994 175.800 0.045 0.000 1.136 171 F CA -1.047 56.996 58.000 0.071 0.000 0.930 171 F CB 1.190 40.237 39.000 0.078 0.000 1.166 171 F HN 0.350 nan 8.300 nan 0.000 0.436 172 I N 5.020 125.232 120.570 -0.596 0.000 2.362 172 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 172 I C -0.497 175.173 176.117 -0.746 0.000 0.994 172 I CA -0.677 60.299 61.300 -0.540 0.000 1.158 172 I CB 1.783 39.631 38.000 -0.253 0.000 1.315 172 I HN 0.576 nan 8.210 nan 0.000 0.451 173 S N 4.313 119.650 115.700 -0.604 0.000 2.672 173 S HA 0.602 5.071 4.470 -0.000 0.000 0.291 173 S C -0.163 174.296 174.600 -0.234 0.000 1.145 173 S CA -0.563 57.374 58.200 -0.438 0.000 1.013 173 S CB 1.343 64.278 63.200 -0.442 0.000 1.017 173 S HN 0.802 nan 8.310 nan 0.000 0.487 174 G N 2.909 111.608 108.800 -0.167 0.000 2.365 174 G HA2 0.443 4.403 3.960 -0.000 0.000 0.249 174 G HA3 0.443 4.403 3.960 -0.000 0.000 0.249 174 G C -0.417 174.422 174.900 -0.101 0.000 1.288 174 G CA -0.207 44.822 45.100 -0.119 0.000 0.887 174 G HN 0.728 nan 8.290 nan 0.000 0.524 175 V N 3.028 122.886 119.914 -0.092 0.000 2.407 175 V HA 0.579 4.699 4.120 -0.000 0.000 0.278 175 V C 1.090 177.152 176.094 -0.053 0.000 1.037 175 V CA 0.647 62.903 62.300 -0.073 0.000 0.900 175 V CB 1.051 32.830 31.823 -0.073 0.000 0.983 175 V HN 0.927 nan 8.190 nan 0.000 0.459 176 G N 2.934 111.717 108.800 -0.027 0.000 2.478 176 G HA2 0.036 3.996 3.960 -0.000 0.000 0.211 176 G HA3 0.036 3.996 3.960 -0.000 0.000 0.211 176 G C 1.323 176.266 174.900 0.071 0.000 1.726 176 G CA 0.878 45.991 45.100 0.022 0.000 0.725 176 G HN 0.651 nan 8.290 nan 0.000 0.654 177 T N -2.263 112.289 114.554 -0.002 0.000 3.054 177 T HA 0.356 4.706 4.350 -0.000 0.000 0.259 177 T C 1.978 176.705 174.700 0.046 0.000 1.092 177 T CA 1.213 63.315 62.100 0.004 0.000 1.121 177 T CB 0.175 68.911 68.868 -0.220 0.000 0.912 177 T HN 1.732 nan 8.240 nan 0.000 0.489 178 G N 0.334 109.135 108.800 0.001 0.000 2.199 178 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 178 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 178 G C 1.197 176.101 174.900 0.007 0.000 0.982 178 G CA 0.102 45.204 45.100 0.003 0.000 0.632 178 G HN 0.929 nan 8.290 nan 0.000 0.529 179 G N -0.142 108.664 108.800 0.009 0.000 2.422 179 G HA2 0.005 3.965 3.960 -0.000 0.000 0.218 179 G HA3 0.005 3.965 3.960 -0.000 0.000 0.218 179 G C 1.638 176.510 174.900 -0.048 0.000 1.146 179 G CA 2.418 47.553 45.100 0.059 0.000 0.769 179 G HN 0.636 nan 8.290 nan 0.000 0.547 180 T N 0.846 115.198 114.554 -0.336 0.000 2.737 180 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 180 T C 2.279 176.938 174.700 -0.067 0.000 1.038 180 T CA 1.036 62.754 62.100 -0.637 0.000 1.144 180 T CB -0.236 68.348 68.868 -0.473 0.000 0.866 180 T HN 0.190 nan 8.240 nan 0.000 0.434 181 L N 0.618 121.861 121.223 0.034 0.000 2.012 181 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 181 L C 2.565 179.539 176.870 0.173 0.000 1.073 181 L CA 1.594 56.548 54.840 0.190 0.000 0.748 181 L CB -0.750 41.343 42.059 0.057 0.000 0.891 181 L HN 0.250 nan 8.230 nan 0.000 0.431 182 T N -0.494 114.115 114.554 0.091 0.000 2.674 182 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 182 T C 1.601 176.355 174.700 0.090 0.000 1.039 182 T CA 1.368 63.519 62.100 0.085 0.000 1.150 182 T CB -0.807 68.104 68.868 0.071 0.000 0.864 182 T HN 0.639 nan 8.240 nan 0.000 0.427 183 G N 0.717 109.579 108.800 0.103 0.000 2.402 183 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 183 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 183 G C 1.721 176.676 174.900 0.093 0.000 1.162 183 G CA 0.713 45.886 45.100 0.122 0.000 0.777 183 G HN 0.423 nan 8.290 nan 0.000 0.539 184 V N 0.964 120.902 119.914 0.040 0.000 2.358 184 V HA -0.163 3.956 4.120 -0.000 0.000 0.246 184 V C 3.162 179.205 176.094 -0.084 0.000 1.047 184 V CA 2.328 64.560 62.300 -0.113 0.000 1.035 184 V CB -0.784 30.738 31.823 -0.501 0.000 0.658 184 V HN 0.378 nan 8.190 nan 0.000 0.452 185 T N -0.522 114.034 114.554 0.003 0.000 2.777 185 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 185 T C 2.070 176.778 174.700 0.014 0.000 1.040 185 T CA 1.341 63.464 62.100 0.037 0.000 1.141 185 T CB -0.234 68.704 68.868 0.116 0.000 0.868 185 T HN 0.386 nan 8.240 nan 0.000 0.444 186 R N -0.386 120.134 120.500 0.034 0.000 2.105 186 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 186 R C 2.281 178.570 176.300 -0.018 0.000 1.135 186 R CA 1.454 57.562 56.100 0.014 0.000 0.967 186 R CB -0.400 29.925 30.300 0.042 0.000 0.861 186 R HN 0.453 nan 8.270 nan 0.000 0.442 187 Y N 1.058 121.301 120.300 -0.094 0.000 2.163 187 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 187 Y C 1.940 177.701 175.900 -0.231 0.000 1.136 187 Y CA 1.442 59.456 58.100 -0.143 0.000 1.147 187 Y CB -0.076 38.310 38.460 -0.122 0.000 0.987 187 Y HN -0.089 nan 8.280 nan 0.000 0.509 188 I N -0.188 120.265 120.570 -0.194 0.000 2.233 188 I HA -0.243 3.926 4.170 -0.000 0.000 0.243 188 I C 2.252 178.183 176.117 -0.310 0.000 1.093 188 I CA 1.411 62.519 61.300 -0.321 0.000 1.380 188 I CB -0.367 37.611 38.000 -0.037 0.000 1.067 188 I HN 0.099 nan 8.210 nan 0.000 0.413 189 K N 0.781 121.087 120.400 -0.157 0.000 2.062 189 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 189 K C 2.041 178.546 176.600 -0.157 0.000 1.051 189 K CA 1.303 57.521 56.287 -0.115 0.000 0.941 189 K CB -0.298 32.179 32.500 -0.039 0.000 0.719 189 K HN 0.393 nan 8.250 nan 0.000 0.440 190 G N 0.621 109.320 108.800 -0.167 0.000 2.654 190 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 190 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 190 G C 1.438 176.189 174.900 -0.248 0.000 1.310 190 G CA 0.883 45.886 45.100 -0.161 0.000 0.866 190 G HN 0.132 nan 8.290 nan 0.000 0.558 191 T N 1.159 115.514 114.554 -0.332 0.000 2.699 191 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 191 T C 2.057 176.432 174.700 -0.541 0.000 1.036 191 T CA 1.394 63.239 62.100 -0.425 0.000 1.147 191 T CB -0.070 68.466 68.868 -0.553 0.000 0.862 191 T HN 0.073 nan 8.240 nan 0.000 0.446 192 K N 0.149 120.098 120.400 -0.752 0.000 2.374 192 K HA 0.269 4.589 4.320 -0.000 0.000 0.196 192 K C 1.584 177.897 176.600 -0.478 0.000 1.023 192 K CA 0.478 56.285 56.287 -0.801 0.000 1.103 192 K CB 0.124 31.689 32.500 -1.560 0.000 0.848 192 K HN 0.466 nan 8.250 nan 0.000 0.528 193 G N 2.436 111.036 108.800 -0.334 0.000 2.187 193 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 193 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 193 G C 0.249 175.077 174.900 -0.121 0.000 1.000 193 G CA 0.771 45.761 45.100 -0.183 0.000 0.718 193 G HN 0.347 nan 8.290 nan 0.000 0.519 194 K N 1.386 121.700 120.400 -0.144 0.000 2.187 194 K HA 0.356 4.676 4.320 -0.000 0.000 0.242 194 K C 2.007 178.606 176.600 -0.002 0.000 1.179 194 K CA 0.505 56.786 56.287 -0.011 0.000 1.097 194 K CB -0.362 32.202 32.500 0.106 0.000 1.634 194 K HN 0.321 nan 8.250 nan 0.000 0.335 195 T N -1.202 113.347 114.554 -0.009 0.000 3.007 195 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 195 T C 0.918 175.629 174.700 0.018 0.000 1.107 195 T CA 1.061 63.160 62.100 -0.002 0.000 1.118 195 T CB -0.206 68.656 68.868 -0.009 0.000 0.889 195 T HN 0.580 nan 8.240 nan 0.000 0.506 196 D N 0.611 121.029 120.400 0.029 0.000 2.319 196 D HA 0.151 4.791 4.640 -0.000 0.000 0.230 196 D C 0.534 176.864 176.300 0.049 0.000 1.094 196 D CA -0.578 53.439 54.000 0.029 0.000 0.856 196 D CB -0.575 40.236 40.800 0.018 0.000 0.915 196 D HN 0.407 nan 8.370 nan 0.000 0.517 197 L N 0.763 122.030 121.223 0.073 0.000 2.453 197 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 197 L C -0.334 176.601 176.870 0.110 0.000 1.182 197 L CA -0.033 54.873 54.840 0.110 0.000 0.858 197 L CB 0.368 42.503 42.059 0.127 0.000 1.120 197 L HN -0.016 nan 8.230 nan 0.000 0.474 198 I N 4.847 125.499 120.570 0.137 0.000 2.307 198 I HA 0.201 4.370 4.170 -0.000 0.000 0.289 198 I C -0.030 176.198 176.117 0.186 0.000 1.021 198 I CA -0.220 61.170 61.300 0.150 0.000 1.224 198 I CB 0.973 39.084 38.000 0.184 0.000 1.376 198 I HN 0.594 nan 8.210 nan 0.000 0.470 199 T N 6.260 120.910 114.554 0.160 0.000 2.744 199 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 199 T C -0.091 174.656 174.700 0.078 0.000 0.957 199 T CA -0.354 61.845 62.100 0.165 0.000 1.002 199 T CB 1.144 70.122 68.868 0.183 0.000 0.919 199 T HN 0.172 nan 8.240 nan 0.000 0.468 200 V N 3.135 123.050 119.914 0.002 0.000 2.384 200 V HA 0.695 4.815 4.120 -0.000 0.000 0.287 200 V C 0.298 176.321 176.094 -0.118 0.000 1.020 200 V CA -1.125 61.144 62.300 -0.053 0.000 0.850 200 V CB 1.287 33.061 31.823 -0.081 0.000 0.987 200 V HN 1.034 nan 8.190 nan 0.000 0.436 201 A N 4.947 127.718 122.820 -0.082 0.000 2.309 201 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 201 A C -0.464 177.057 177.584 -0.106 0.000 1.165 201 A CA -0.416 51.563 52.037 -0.097 0.000 0.821 201 A CB 1.051 20.014 19.000 -0.062 0.000 1.102 201 A HN 0.671 nan 8.150 nan 0.000 0.500 202 V N 2.903 122.743 119.914 -0.122 0.000 2.513 202 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 202 V C -0.053 175.971 176.094 -0.116 0.000 1.035 202 V CA -0.352 61.877 62.300 -0.117 0.000 0.889 202 V CB 1.396 33.144 31.823 -0.125 0.000 0.988 202 V HN 1.114 nan 8.190 nan 0.000 0.440 203 E N 4.524 124.651 120.200 -0.121 0.000 2.433 203 E HA 0.611 4.961 4.350 -0.000 0.000 0.278 203 E C -3.203 173.292 176.600 -0.175 0.000 0.976 203 E CA -2.476 53.832 56.400 -0.153 0.000 0.793 203 E CB 2.391 32.008 29.700 -0.138 0.000 1.311 203 E HN 0.347 nan 8.360 nan 0.000 0.460 204 P HA 0.048 nan 4.420 nan 0.000 0.276 204 P C 0.735 177.941 177.300 -0.156 0.000 1.230 204 P CA -0.119 62.823 63.100 -0.264 0.000 0.776 204 P CB 0.923 32.279 31.700 -0.573 0.000 0.888 205 T N -1.759 112.739 114.554 -0.094 0.000 2.833 205 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 205 T C 0.853 175.528 174.700 -0.043 0.000 1.054 205 T CA 1.357 63.421 62.100 -0.059 0.000 1.135 205 T CB -0.705 68.139 68.868 -0.040 0.000 0.869 205 T HN 0.253 nan 8.240 nan 0.000 0.466 206 D N 0.839 121.220 120.400 -0.032 0.000 2.349 206 D HA 0.176 4.816 4.640 -0.000 0.000 0.224 206 D C 0.638 176.944 176.300 0.010 0.000 1.029 206 D CA 0.371 54.374 54.000 0.005 0.000 0.879 206 D CB 0.237 41.066 40.800 0.047 0.000 0.906 206 D HN 0.448 nan 8.370 nan 0.000 0.528 207 S N 0.613 116.290 115.700 -0.039 0.000 2.606 207 S HA 0.155 4.624 4.470 -0.000 0.000 0.156 207 S C -2.713 171.845 174.600 -0.070 0.000 1.308 207 S CA -0.799 57.387 58.200 -0.024 0.000 1.228 207 S CB 0.670 63.889 63.200 0.031 0.000 1.568 207 S HN -0.144 nan 8.310 nan 0.000 0.397 208 P HA 0.150 nan 4.420 nan 0.000 0.228 208 P C 1.310 178.586 177.300 -0.041 0.000 1.748 208 P CA -0.106 62.959 63.100 -0.057 0.000 0.909 208 P CB -0.083 31.590 31.700 -0.045 0.000 1.882 209 V N -1.830 118.059 119.914 -0.042 0.000 2.626 209 V HA -0.194 3.925 4.120 -0.000 0.000 0.252 209 V C 2.033 178.112 176.094 -0.026 0.000 1.067 209 V CA 1.117 63.403 62.300 -0.025 0.000 1.081 209 V CB -1.274 30.537 31.823 -0.019 0.000 0.686 209 V HN 0.084 nan 8.190 nan 0.000 0.468 210 I N 1.163 121.707 120.570 -0.042 0.000 2.286 210 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 210 I C 2.942 179.046 176.117 -0.022 0.000 1.104 210 I CA 1.417 62.697 61.300 -0.033 0.000 1.397 210 I CB -0.646 37.327 38.000 -0.045 0.000 1.072 210 I HN 0.357 nan 8.210 nan 0.000 0.417 211 A N 0.300 123.104 122.820 -0.028 0.000 1.930 211 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 211 A C 2.254 179.832 177.584 -0.012 0.000 1.175 211 A CA 1.463 53.488 52.037 -0.020 0.000 0.627 211 A CB -0.536 18.448 19.000 -0.025 0.000 0.815 211 A HN 0.439 nan 8.150 nan 0.000 0.443 212 Q N -0.556 119.238 119.800 -0.011 0.000 2.020 212 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 212 Q C 2.504 178.504 176.000 0.001 0.000 0.982 212 Q CA 1.490 57.291 55.803 -0.004 0.000 0.838 212 Q CB -0.431 28.306 28.738 -0.002 0.000 0.899 212 Q HN 0.663 nan 8.270 nan 0.000 0.423 213 A N 1.001 123.822 122.820 0.002 0.000 1.873 213 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 213 A C 2.082 179.670 177.584 0.007 0.000 1.193 213 A CA 1.427 53.469 52.037 0.008 0.000 0.629 213 A CB -0.908 18.099 19.000 0.011 0.000 0.826 213 A HN 0.330 nan 8.150 nan 0.000 0.447 214 L N -1.105 120.120 121.223 0.004 0.000 2.191 214 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 214 L C 2.689 179.563 176.870 0.006 0.000 1.103 214 L CA 0.868 55.711 54.840 0.006 0.000 0.769 214 L CB -0.332 41.729 42.059 0.004 0.000 0.908 214 L HN 0.457 nan 8.230 nan 0.000 0.438 215 A N -0.640 122.182 122.820 0.003 0.000 2.251 215 A HA 0.317 4.637 4.320 -0.000 0.000 0.209 215 A C 1.717 179.304 177.584 0.005 0.000 1.187 215 A CA 0.620 52.659 52.037 0.004 0.000 0.823 215 A CB -0.331 18.669 19.000 0.001 0.000 0.846 215 A HN 0.481 nan 8.150 nan 0.000 0.486 216 G N -0.318 108.486 108.800 0.006 0.000 2.153 216 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 216 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 216 G C -0.072 174.831 174.900 0.006 0.000 0.994 216 G CA 0.581 45.685 45.100 0.007 0.000 0.698 216 G HN 0.653 nan 8.290 nan 0.000 0.521 217 E N -0.126 120.078 120.200 0.005 0.000 2.280 217 E HA 0.481 4.831 4.350 -0.000 0.000 0.261 217 E C 0.421 177.025 176.600 0.007 0.000 1.088 217 E CA -0.685 55.718 56.400 0.005 0.000 0.915 217 E CB 0.996 30.698 29.700 0.003 0.000 1.141 217 E HN 0.413 nan 8.360 nan 0.000 0.433 218 E N 1.291 121.495 120.200 0.007 0.000 2.383 218 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 218 E C -0.479 176.128 176.600 0.011 0.000 1.050 218 E CA -0.613 55.793 56.400 0.009 0.000 0.896 218 E CB 0.534 30.239 29.700 0.007 0.000 0.982 218 E HN 0.250 nan 8.360 nan 0.000 0.424 219 I N 4.438 125.018 120.570 0.016 0.000 2.421 219 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 219 I C -0.131 175.999 176.117 0.022 0.000 1.089 219 I CA 0.376 61.690 61.300 0.023 0.000 1.354 219 I CB 0.134 38.156 38.000 0.037 0.000 1.413 219 I HN 0.488 nan 8.210 nan 0.000 0.513 220 K N 8.161 128.573 120.400 0.019 0.000 2.646 220 K HA 0.357 4.677 4.320 -0.000 0.000 0.210 220 K C -2.437 174.176 176.600 0.022 0.000 1.020 220 K CA -1.286 55.012 56.287 0.019 0.000 1.040 220 K CB 1.777 34.284 32.500 0.012 0.000 1.253 220 K HN 0.363 nan 8.250 nan 0.000 0.532 221 P HA 0.245 nan 4.420 nan 0.000 0.274 221 P C -0.134 177.194 177.300 0.046 0.000 1.256 221 P CA -0.219 62.908 63.100 0.044 0.000 0.795 221 P CB 1.197 32.937 31.700 0.066 0.000 1.038 222 G N -0.540 108.301 108.800 0.068 0.000 2.692 222 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 222 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 222 G C -3.258 171.707 174.900 0.108 0.000 1.423 222 G CA -1.231 43.908 45.100 0.066 0.000 0.843 222 G HN 0.248 nan 8.290 nan 0.000 0.486 223 P HA 0.330 nan 4.420 nan 0.000 0.275 223 P C -0.659 176.692 177.300 0.085 0.000 1.227 223 P CA -0.097 63.022 63.100 0.031 0.000 0.781 223 P CB 0.833 32.532 31.700 -0.003 0.000 0.906 224 H N -0.264 118.805 119.070 -0.000 0.000 2.960 224 H HA 0.414 4.970 4.556 -0.000 0.000 0.323 224 H C -0.674 174.652 175.328 -0.002 0.000 1.326 224 H CA -0.870 55.175 56.048 -0.004 0.000 1.124 224 H CB 1.043 30.800 29.762 -0.008 0.000 1.853 224 H HN 0.209 nan 8.280 nan 0.000 0.536 225 K N 0.638 121.095 120.400 0.096 0.000 2.358 225 K HA 0.334 4.654 4.320 -0.000 0.000 0.197 225 K C 0.351 177.016 176.600 0.109 0.000 1.025 225 K CA 0.026 56.332 56.287 0.032 0.000 1.104 225 K CB 0.501 33.021 32.500 0.033 0.000 0.855 225 K HN 0.388 nan 8.250 nan 0.000 0.531 226 I N 3.160 123.938 120.570 0.347 0.000 2.268 226 I HA 0.016 4.186 4.170 -0.000 0.000 0.298 226 I C -0.099 176.140 176.117 0.203 0.000 1.185 226 I CA -0.179 61.258 61.300 0.228 0.000 1.548 226 I CB -0.437 37.646 38.000 0.139 0.000 1.492 226 I HN 0.049 nan 8.210 nan 0.000 0.711 227 Q N 3.674 123.529 119.800 0.093 0.000 2.304 227 Q HA 0.056 4.396 4.340 -0.000 0.000 0.315 227 Q C 1.359 177.403 176.000 0.074 0.000 1.075 227 Q CA 1.172 57.013 55.803 0.062 0.000 0.988 227 Q CB 0.445 29.201 28.738 0.029 0.000 1.146 227 Q HN 0.947 nan 8.270 nan 0.000 0.383 228 G N 2.069 110.918 108.800 0.082 0.000 2.279 228 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 228 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 228 G C 0.178 175.120 174.900 0.070 0.000 1.015 228 G CA 0.103 45.242 45.100 0.065 0.000 0.621 228 G HN 0.714 nan 8.290 nan 0.000 0.506 229 I N -2.921 117.705 120.570 0.094 0.000 3.170 229 I HA 0.785 4.955 4.170 -0.000 0.000 0.312 229 I C 0.989 177.154 176.117 0.079 0.000 1.085 229 I CA -0.689 60.637 61.300 0.044 0.000 0.999 229 I CB 1.920 39.903 38.000 -0.030 0.000 1.233 229 I HN 1.669 nan 8.210 nan 0.000 0.467 230 G N 1.826 110.599 108.800 -0.045 0.000 2.422 230 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.290 230 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.290 230 G C 0.515 175.468 174.900 0.087 0.000 1.059 230 G CA 0.211 45.263 45.100 -0.081 0.000 1.242 230 G HN 1.374 nan 8.290 nan 0.000 0.520 231 A N 0.013 122.789 122.820 -0.074 0.000 2.206 231 A HA 0.533 4.853 4.320 -0.000 0.000 0.211 231 A C 2.659 180.199 177.584 -0.073 0.000 1.158 231 A CA 1.813 53.777 52.037 -0.122 0.000 0.761 231 A CB -0.274 18.454 19.000 -0.453 0.000 0.801 231 A HN 2.726 nan 8.150 nan 0.000 0.473 232 G N -2.171 106.586 108.800 -0.071 0.000 2.176 232 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 232 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 232 G C 0.088 175.072 174.900 0.141 0.000 0.979 232 G CA 0.507 45.645 45.100 0.063 0.000 0.641 232 G HN 1.534 nan 8.290 nan 0.000 0.530 233 F N -1.996 117.927 119.950 -0.045 0.000 2.789 233 F HA 0.804 5.331 4.527 -0.000 0.000 0.319 233 F C -0.729 175.052 175.800 -0.032 0.000 1.168 233 F CA -2.271 55.698 58.000 -0.051 0.000 0.934 233 F CB 0.677 39.624 39.000 -0.088 0.000 1.375 233 F HN -0.062 nan 8.300 nan 0.000 0.480 234 I N 2.586 123.247 120.570 0.153 0.000 2.297 234 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 234 I C -2.414 173.820 176.117 0.195 0.000 1.033 234 I CA -2.516 58.820 61.300 0.060 0.000 1.253 234 I CB 0.081 38.128 38.000 0.078 0.000 1.396 234 I HN 0.385 nan 8.210 nan 0.000 0.476 235 P HA 0.185 nan 4.420 nan 0.000 0.272 235 P C 1.202 178.631 177.300 0.214 0.000 1.223 235 P CA -0.230 63.034 63.100 0.273 0.000 0.784 235 P CB 0.869 32.734 31.700 0.275 0.000 0.923 236 G N 1.623 110.562 108.800 0.232 0.000 2.448 236 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 236 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 236 G C 1.076 176.049 174.900 0.123 0.000 1.127 236 G CA 0.416 45.606 45.100 0.150 0.000 0.766 236 G HN 0.452 nan 8.290 nan 0.000 0.552 237 N N -0.035 118.749 118.700 0.140 0.000 2.449 237 N HA 0.109 4.848 4.740 -0.000 0.000 0.191 237 N C 0.025 175.584 175.510 0.081 0.000 1.161 237 N CA 0.041 53.152 53.050 0.101 0.000 0.863 237 N CB 0.304 38.846 38.487 0.092 0.000 0.980 237 N HN 0.234 nan 8.380 nan 0.000 0.458 238 L N 1.204 122.475 121.223 0.079 0.000 2.276 238 L HA 0.217 4.557 4.340 -0.000 0.000 0.286 238 L C -0.610 176.291 176.870 0.051 0.000 1.024 238 L CA -0.489 54.383 54.840 0.053 0.000 0.826 238 L CB 1.169 43.249 42.059 0.034 0.000 1.211 238 L HN -0.173 nan 8.230 nan 0.000 0.422 239 D N 5.170 125.599 120.400 0.048 0.000 2.441 239 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 239 D C 1.256 177.578 176.300 0.037 0.000 1.156 239 D CA -0.254 53.772 54.000 0.043 0.000 0.896 239 D CB 0.995 41.821 40.800 0.044 0.000 1.028 239 D HN 0.506 nan 8.370 nan 0.000 0.509 240 L N 3.051 124.293 121.223 0.032 0.000 2.189 240 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 240 L C 2.136 179.021 176.870 0.026 0.000 1.097 240 L CA 1.064 55.919 54.840 0.025 0.000 0.764 240 L CB -0.219 41.853 42.059 0.022 0.000 0.900 240 L HN 0.305 nan 8.230 nan 0.000 0.436 241 K N 0.170 120.587 120.400 0.027 0.000 2.283 241 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 241 K C 1.801 178.418 176.600 0.030 0.000 1.048 241 K CA 0.892 57.194 56.287 0.025 0.000 0.948 241 K CB -0.067 32.447 32.500 0.023 0.000 0.742 241 K HN 0.350 nan 8.250 nan 0.000 0.458 242 L N 0.899 122.144 121.223 0.037 0.000 2.558 242 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 242 L C 0.620 177.523 176.870 0.055 0.000 1.128 242 L CA -0.047 54.821 54.840 0.047 0.000 0.868 242 L CB -0.084 42.009 42.059 0.057 0.000 1.006 242 L HN 0.078 nan 8.230 nan 0.000 0.454 243 I N 0.729 121.325 120.570 0.044 0.000 2.352 243 I HA 0.010 4.180 4.170 -0.000 0.000 0.290 243 I C 0.617 176.758 176.117 0.041 0.000 1.036 243 I CA 0.030 61.354 61.300 0.040 0.000 1.336 243 I CB 1.053 39.066 38.000 0.022 0.000 1.407 243 I HN 0.071 nan 8.210 nan 0.000 0.497 244 D N 5.029 125.461 120.400 0.054 0.000 2.301 244 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 244 D C 0.574 176.909 176.300 0.058 0.000 0.979 244 D CA 0.927 54.963 54.000 0.059 0.000 0.874 244 D CB 0.759 41.607 40.800 0.079 0.000 0.968 244 D HN 0.447 nan 8.370 nan 0.000 0.510 245 K N 0.422 120.851 120.400 0.048 0.000 2.562 245 K HA 0.382 4.702 4.320 -0.000 0.000 0.267 245 K C -1.926 174.672 176.600 -0.003 0.000 0.938 245 K CA -0.494 55.813 56.287 0.034 0.000 0.840 245 K CB 2.707 35.246 32.500 0.065 0.000 1.390 245 K HN -0.312 nan 8.250 nan 0.000 0.428 246 V N 3.127 123.031 119.914 -0.017 0.000 2.487 246 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 246 V C -0.734 175.328 176.094 -0.054 0.000 1.028 246 V CA -0.877 61.398 62.300 -0.040 0.000 0.860 246 V CB 1.710 33.512 31.823 -0.035 0.000 0.991 246 V HN 0.498 nan 8.190 nan 0.000 0.427 247 V N 3.501 123.370 119.914 -0.075 0.000 2.448 247 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 247 V C 0.687 176.731 176.094 -0.083 0.000 1.025 247 V CA -0.378 61.872 62.300 -0.083 0.000 0.859 247 V CB 1.840 33.598 31.823 -0.108 0.000 0.988 247 V HN 0.966 nan 8.190 nan 0.000 0.431 248 G N 5.420 114.177 108.800 -0.073 0.000 2.338 248 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 248 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 248 G C -0.762 174.095 174.900 -0.071 0.000 1.140 248 G CA -0.323 44.732 45.100 -0.075 0.000 0.860 248 G HN 0.426 nan 8.290 nan 0.000 0.470 249 I N 1.566 122.090 120.570 -0.077 0.000 2.569 249 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 249 I C 0.906 176.991 176.117 -0.053 0.000 1.028 249 I CA -0.622 60.640 61.300 -0.064 0.000 1.082 249 I CB 1.833 39.792 38.000 -0.068 0.000 1.264 249 I HN 0.611 nan 8.210 nan 0.000 0.429 250 T N 1.073 115.606 114.554 -0.036 0.000 2.874 250 T HA 0.253 4.603 4.350 -0.000 0.000 0.281 250 T C 1.063 175.757 174.700 -0.009 0.000 0.994 250 T CA -0.559 61.528 62.100 -0.020 0.000 1.015 250 T CB 1.033 69.892 68.868 -0.015 0.000 1.028 250 T HN 0.462 nan 8.240 nan 0.000 0.523 251 N N 1.094 119.799 118.700 0.009 0.000 2.149 251 N HA -0.115 4.624 4.740 -0.000 0.000 0.188 251 N C 1.618 177.133 175.510 0.008 0.000 1.019 251 N CA 1.327 54.390 53.050 0.021 0.000 0.857 251 N CB -0.373 38.135 38.487 0.034 0.000 0.997 251 N HN 0.698 nan 8.380 nan 0.000 0.426 252 E N 1.166 121.367 120.200 0.002 0.000 2.072 252 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 252 E C 1.844 178.439 176.600 -0.008 0.000 0.985 252 E CA 0.840 57.239 56.400 -0.003 0.000 0.801 252 E CB -0.156 29.541 29.700 -0.004 0.000 0.750 252 E HN 0.507 nan 8.360 nan 0.000 0.452 253 E N 0.377 120.570 120.200 -0.013 0.000 2.072 253 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 253 E C 2.043 178.632 176.600 -0.020 0.000 0.985 253 E CA 0.906 57.294 56.400 -0.019 0.000 0.801 253 E CB -0.163 29.521 29.700 -0.027 0.000 0.750 253 E HN 0.268 nan 8.360 nan 0.000 0.452 254 A N 1.415 124.225 122.820 -0.017 0.000 1.858 254 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 254 A C 2.218 179.796 177.584 -0.010 0.000 1.190 254 A CA 1.281 53.309 52.037 -0.015 0.000 0.617 254 A CB -0.698 18.298 19.000 -0.007 0.000 0.827 254 A HN 0.131 nan 8.150 nan 0.000 0.443 255 I N 0.704 121.271 120.570 -0.004 0.000 2.179 255 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 255 I C 2.936 179.049 176.117 -0.008 0.000 1.088 255 I CA 1.729 63.026 61.300 -0.004 0.000 1.357 255 I CB -0.349 37.650 38.000 -0.001 0.000 1.051 255 I HN 0.529 nan 8.210 nan 0.000 0.409 256 S N -0.271 115.423 115.700 -0.009 0.000 2.382 256 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 256 S C 1.955 176.547 174.600 -0.013 0.000 1.027 256 S CA 1.742 59.936 58.200 -0.010 0.000 0.991 256 S CB -0.933 62.261 63.200 -0.011 0.000 0.823 256 S HN 0.378 nan 8.310 nan 0.000 0.469 257 T N 2.449 116.994 114.554 -0.015 0.000 2.857 257 T HA 0.205 4.555 4.350 -0.000 0.000 0.266 257 T C 2.218 176.909 174.700 -0.015 0.000 1.048 257 T CA 1.112 63.202 62.100 -0.017 0.000 1.139 257 T CB -0.715 68.139 68.868 -0.023 0.000 0.874 257 T HN 0.619 nan 8.240 nan 0.000 0.455 258 A N 1.958 124.770 122.820 -0.014 0.000 1.902 258 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 258 A C 2.380 179.957 177.584 -0.012 0.000 1.181 258 A CA 1.384 53.414 52.037 -0.012 0.000 0.623 258 A CB -0.470 18.524 19.000 -0.009 0.000 0.818 258 A HN 0.397 nan 8.150 nan 0.000 0.443 259 R N -0.854 119.640 120.500 -0.011 0.000 2.092 259 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 259 R C 2.462 178.756 176.300 -0.011 0.000 1.119 259 R CA 1.391 57.484 56.100 -0.011 0.000 0.970 259 R CB -0.268 30.026 30.300 -0.010 0.000 0.864 259 R HN 0.486 nan 8.270 nan 0.000 0.440 260 R N 0.528 121.021 120.500 -0.011 0.000 2.081 260 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 260 R C 2.336 178.629 176.300 -0.011 0.000 1.131 260 R CA 1.174 57.267 56.100 -0.011 0.000 0.960 260 R CB -0.417 29.876 30.300 -0.012 0.000 0.856 260 R HN 0.207 nan 8.270 nan 0.000 0.436 261 L N 0.218 121.434 121.223 -0.011 0.000 2.042 261 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 261 L C 2.555 179.418 176.870 -0.011 0.000 1.076 261 L CA 1.517 56.351 54.840 -0.010 0.000 0.749 261 L CB -0.267 41.785 42.059 -0.011 0.000 0.893 261 L HN 0.263 nan 8.230 nan 0.000 0.432 262 M N -1.132 118.461 119.600 -0.013 0.000 2.077 262 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 262 M C 2.275 178.567 176.300 -0.013 0.000 1.070 262 M CA 1.744 57.036 55.300 -0.014 0.000 1.125 262 M CB -0.379 32.211 32.600 -0.016 0.000 1.339 262 M HN 0.193 nan 8.290 nan 0.000 0.409 263 E N 0.485 120.678 120.200 -0.011 0.000 2.107 263 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 263 E C 1.530 178.125 176.600 -0.008 0.000 0.982 263 E CA 1.069 57.463 56.400 -0.010 0.000 0.809 263 E CB 0.237 29.932 29.700 -0.009 0.000 0.756 263 E HN 0.521 nan 8.360 nan 0.000 0.459 264 E N -0.679 119.516 120.200 -0.008 0.000 2.364 264 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 264 E C 1.066 177.662 176.600 -0.006 0.000 0.990 264 E CA 0.342 56.738 56.400 -0.006 0.000 0.886 264 E CB 0.518 30.214 29.700 -0.006 0.000 0.866 264 E HN 0.159 nan 8.360 nan 0.000 0.493 265 E N -0.656 119.540 120.200 -0.006 0.000 2.572 265 E HA 0.114 4.464 4.350 -0.000 0.000 0.220 265 E C 0.787 177.383 176.600 -0.006 0.000 0.945 265 E CA 0.410 56.807 56.400 -0.005 0.000 1.070 265 E CB 1.464 31.162 29.700 -0.003 0.000 1.090 265 E HN 0.242 nan 8.360 nan 0.000 0.506 266 G N 2.449 111.243 108.800 -0.009 0.000 2.221 266 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 266 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 266 G C 0.162 175.054 174.900 -0.013 0.000 1.041 266 G CA 0.394 45.487 45.100 -0.012 0.000 0.807 266 G HN 0.253 nan 8.290 nan 0.000 0.502 267 I N 0.408 120.970 120.570 -0.013 0.000 2.355 267 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 267 I C 0.661 176.766 176.117 -0.018 0.000 0.999 267 I CA -0.944 60.349 61.300 -0.013 0.000 1.163 267 I CB 1.441 39.437 38.000 -0.006 0.000 1.316 267 I HN -0.061 nan 8.210 nan 0.000 0.454 268 L N 6.841 128.048 121.223 -0.027 0.000 2.407 268 L HA 0.426 4.766 4.340 -0.000 0.000 0.282 268 L C 0.427 177.281 176.870 -0.027 0.000 1.110 268 L CA 0.060 54.879 54.840 -0.035 0.000 0.863 268 L CB 0.223 42.249 42.059 -0.056 0.000 1.207 268 L HN 0.664 nan 8.230 nan 0.000 0.454 269 A N 2.898 125.706 122.820 -0.020 0.000 2.374 269 A HA 0.810 5.130 4.320 -0.000 0.000 0.317 269 A C 0.205 177.784 177.584 -0.009 0.000 1.094 269 A CA -0.292 51.738 52.037 -0.012 0.000 0.765 269 A CB 1.363 20.357 19.000 -0.009 0.000 1.268 269 A HN 0.636 nan 8.150 nan 0.000 0.438 270 G N -0.175 108.624 108.800 -0.003 0.000 2.616 270 G HA2 0.433 4.393 3.960 -0.000 0.000 0.268 270 G HA3 0.433 4.393 3.960 -0.000 0.000 0.268 270 G C 0.825 175.726 174.900 0.001 0.000 1.213 270 G CA -0.512 44.589 45.100 0.002 0.000 0.926 270 G HN 0.672 nan 8.290 nan 0.000 0.523 271 I N 0.457 121.030 120.570 0.006 0.000 2.264 271 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 271 I C 3.017 179.137 176.117 0.005 0.000 1.111 271 I CA 1.857 63.161 61.300 0.007 0.000 1.382 271 I CB -0.223 37.787 38.000 0.017 0.000 1.060 271 I HN 0.566 nan 8.210 nan 0.000 0.418 272 S N -0.243 115.462 115.700 0.008 0.000 2.423 272 S HA -0.111 4.358 4.470 -0.000 0.000 0.231 272 S C 2.030 176.619 174.600 -0.018 0.000 1.014 272 S CA 1.296 59.494 58.200 -0.003 0.000 0.965 272 S CB -0.349 62.853 63.200 0.003 0.000 0.785 272 S HN 0.335 nan 8.310 nan 0.000 0.495 273 S N 1.682 117.375 115.700 -0.012 0.000 2.368 273 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 273 S C 2.127 176.713 174.600 -0.023 0.000 1.029 273 S CA 0.982 59.172 58.200 -0.017 0.000 0.988 273 S CB -1.067 62.129 63.200 -0.007 0.000 0.838 273 S HN 0.759 nan 8.310 nan 0.000 0.462 274 G N 1.458 110.247 108.800 -0.018 0.000 2.418 274 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 274 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 274 G C 1.562 176.443 174.900 -0.031 0.000 1.158 274 G CA 0.921 46.008 45.100 -0.021 0.000 0.771 274 G HN 0.562 nan 8.290 nan 0.000 0.545 275 A N 1.243 124.043 122.820 -0.033 0.000 1.877 275 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 275 A C 2.833 180.379 177.584 -0.064 0.000 1.186 275 A CA 2.363 54.372 52.037 -0.047 0.000 0.620 275 A CB -0.860 18.112 19.000 -0.048 0.000 0.822 275 A HN 0.808 nan 8.150 nan 0.000 0.443 276 A N -0.722 122.057 122.820 -0.067 0.000 1.902 276 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 276 A C 2.200 179.735 177.584 -0.081 0.000 1.181 276 A CA 1.799 53.783 52.037 -0.088 0.000 0.623 276 A CB -0.856 18.088 19.000 -0.094 0.000 0.818 276 A HN 0.408 nan 8.150 nan 0.000 0.443 277 V N -0.301 119.578 119.914 -0.059 0.000 2.548 277 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 277 V C 2.966 179.026 176.094 -0.056 0.000 1.055 277 V CA 1.603 63.873 62.300 -0.050 0.000 1.065 277 V CB -0.979 30.824 31.823 -0.033 0.000 0.681 277 V HN 0.606 nan 8.190 nan 0.000 0.462 278 A N 0.076 122.862 122.820 -0.057 0.000 1.972 278 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 278 A C 2.407 179.945 177.584 -0.078 0.000 1.169 278 A CA 1.848 53.850 52.037 -0.058 0.000 0.635 278 A CB -0.573 18.397 19.000 -0.051 0.000 0.810 278 A HN 0.544 nan 8.150 nan 0.000 0.446 279 A N -0.077 122.687 122.820 -0.093 0.000 1.898 279 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 279 A C 2.490 179.986 177.584 -0.147 0.000 1.181 279 A CA 1.871 53.836 52.037 -0.120 0.000 0.620 279 A CB -0.964 17.959 19.000 -0.128 0.000 0.819 279 A HN 1.005 nan 8.150 nan 0.000 0.442 280 A N -0.064 122.682 122.820 -0.123 0.000 1.908 280 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 280 A C 2.171 179.685 177.584 -0.116 0.000 1.181 280 A CA 1.583 53.548 52.037 -0.121 0.000 0.627 280 A CB -0.655 18.303 19.000 -0.071 0.000 0.818 280 A HN 0.478 nan 8.150 nan 0.000 0.445 281 L N -0.842 120.329 121.223 -0.087 0.000 2.046 281 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 281 L C 2.630 179.447 176.870 -0.089 0.000 1.077 281 L CA 1.800 56.599 54.840 -0.069 0.000 0.747 281 L CB -0.457 41.572 42.059 -0.051 0.000 0.896 281 L HN 0.360 nan 8.230 nan 0.000 0.432 282 K N 0.153 120.487 120.400 -0.109 0.000 2.032 282 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 282 K C 2.101 178.596 176.600 -0.174 0.000 1.048 282 K CA 1.277 57.493 56.287 -0.118 0.000 0.927 282 K CB -0.278 32.153 32.500 -0.115 0.000 0.712 282 K HN 0.230 nan 8.250 nan 0.000 0.441 283 L N 1.104 122.152 121.223 -0.292 0.000 2.079 283 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 283 L C 2.241 178.926 176.870 -0.308 0.000 1.081 283 L CA 1.313 55.824 54.840 -0.548 0.000 0.752 283 L CB -0.463 41.008 42.059 -0.981 0.000 0.896 283 L HN 0.274 nan 8.230 nan 0.000 0.433 284 Q N -0.110 119.601 119.800 -0.149 0.000 2.541 284 Q HA -0.159 4.181 4.340 -0.000 0.000 0.215 284 Q C 1.526 177.531 176.000 0.009 0.000 0.977 284 Q CA 0.640 56.434 55.803 -0.014 0.000 0.934 284 Q CB 0.021 28.756 28.738 -0.004 0.000 0.988 284 Q HN 0.585 nan 8.270 nan 0.000 0.521 285 E N 0.655 120.843 120.200 -0.020 0.000 2.435 285 E HA -0.064 4.285 4.350 -0.000 0.000 0.195 285 E C 0.099 176.718 176.600 0.032 0.000 1.029 285 E CA 0.039 56.439 56.400 -0.000 0.000 0.865 285 E CB 0.292 29.981 29.700 -0.019 0.000 0.833 285 E HN 0.150 nan 8.360 nan 0.000 0.510 286 D N 1.241 121.680 120.400 0.066 0.000 2.317 286 D HA -0.032 4.608 4.640 -0.000 0.000 0.234 286 D C 0.941 177.349 176.300 0.180 0.000 1.112 286 D CA -0.176 53.908 54.000 0.139 0.000 0.840 286 D CB 0.986 41.922 40.800 0.227 0.000 1.078 286 D HN 0.118 nan 8.370 nan 0.000 0.486 287 E N 1.757 122.021 120.200 0.108 0.000 2.233 287 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 287 E C 1.257 177.899 176.600 0.069 0.000 1.004 287 E CA 1.379 57.826 56.400 0.079 0.000 0.819 287 E CB -0.215 29.511 29.700 0.044 0.000 0.738 287 E HN 0.380 nan 8.360 nan 0.000 0.478 288 S N -0.156 115.583 115.700 0.066 0.000 2.474 288 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 288 S C 1.401 175.901 174.600 -0.167 0.000 0.997 288 S CA 0.445 58.603 58.200 -0.070 0.000 0.949 288 S CB -0.391 62.718 63.200 -0.152 0.000 0.766 288 S HN 0.334 nan 8.310 nan 0.000 0.517 289 F N 1.707 121.661 119.950 0.007 0.000 2.721 289 F HA 0.254 4.781 4.527 -0.000 0.000 0.301 289 F C 2.400 178.205 175.800 0.008 0.000 1.096 289 F CA 0.185 58.190 58.000 0.009 0.000 1.308 289 F CB -0.531 38.473 39.000 0.007 0.000 1.086 289 F HN 0.109 nan 8.300 nan 0.000 0.587 290 T N 0.195 114.843 114.554 0.156 0.000 2.721 290 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 290 T C 1.292 176.032 174.700 0.067 0.000 1.038 290 T CA 1.608 63.765 62.100 0.096 0.000 1.145 290 T CB -0.237 68.668 68.868 0.062 0.000 0.858 290 T HN 0.252 nan 8.240 nan 0.000 0.459 291 N N 0.710 119.439 118.700 0.048 0.000 2.282 291 N HA 0.150 4.890 4.740 -0.000 0.000 0.240 291 N C -0.356 175.175 175.510 0.034 0.000 1.182 291 N CA -0.037 53.032 53.050 0.033 0.000 0.874 291 N CB 0.879 39.375 38.487 0.015 0.000 1.126 291 N HN 0.401 nan 8.380 nan 0.000 0.516 292 K N 1.213 121.648 120.400 0.059 0.000 2.143 292 K HA 0.279 4.599 4.320 -0.000 0.000 0.272 292 K C -0.266 176.383 176.600 0.082 0.000 1.001 292 K CA -0.604 55.723 56.287 0.066 0.000 0.915 292 K CB 1.057 33.612 32.500 0.092 0.000 1.047 292 K HN -0.081 nan 8.250 nan 0.000 0.458 293 N N 2.934 121.674 118.700 0.067 0.000 2.422 293 N HA 0.198 4.938 4.740 -0.000 0.000 0.264 293 N C -0.466 175.103 175.510 0.098 0.000 1.063 293 N CA 0.003 53.092 53.050 0.066 0.000 0.959 293 N CB 0.598 39.109 38.487 0.040 0.000 1.087 293 N HN 0.375 nan 8.380 nan 0.000 0.483 294 I N 2.158 122.787 120.570 0.098 0.000 2.312 294 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 294 I C -0.048 176.132 176.117 0.106 0.000 1.008 294 I CA -0.880 60.487 61.300 0.112 0.000 1.226 294 I CB 1.299 39.349 38.000 0.083 0.000 1.371 294 I HN -0.036 nan 8.210 nan 0.000 0.468 295 V N 7.738 127.750 119.914 0.163 0.000 2.407 295 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 295 V C 0.065 176.260 176.094 0.168 0.000 1.037 295 V CA -0.454 61.961 62.300 0.192 0.000 0.900 295 V CB 1.867 33.856 31.823 0.277 0.000 0.983 295 V HN 0.408 nan 8.190 nan 0.000 0.459 296 V N 5.946 125.914 119.914 0.091 0.000 2.540 296 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 296 V C -0.178 175.933 176.094 0.029 0.000 1.035 296 V CA -0.736 61.562 62.300 -0.003 0.000 0.873 296 V CB 1.995 33.801 31.823 -0.029 0.000 0.992 296 V HN 0.564 nan 8.190 nan 0.000 0.428 297 I N 5.348 125.910 120.570 -0.014 0.000 2.441 297 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 297 I C 0.001 176.119 176.117 0.001 0.000 1.049 297 I CA -0.021 61.300 61.300 0.036 0.000 1.381 297 I CB 1.087 39.104 38.000 0.029 0.000 1.409 297 I HN 0.432 nan 8.210 nan 0.000 0.523 298 L N 8.643 129.879 121.223 0.022 0.000 2.297 298 L HA 0.264 4.604 4.340 -0.000 0.000 0.277 298 L C -1.562 175.322 176.870 0.024 0.000 1.040 298 L CA -1.436 53.411 54.840 0.012 0.000 0.867 298 L CB 1.065 43.133 42.059 0.015 0.000 1.244 298 L HN 0.305 nan 8.230 nan 0.000 0.433 299 P HA -0.087 nan 4.420 nan 0.000 0.217 299 P C 0.258 177.583 177.300 0.042 0.000 1.148 299 P CA 1.042 64.159 63.100 0.029 0.000 0.828 299 P CB 0.422 32.131 31.700 0.014 0.000 0.783 300 S N -3.110 112.611 115.700 0.035 0.000 2.643 300 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 300 S C -0.702 173.914 174.600 0.026 0.000 1.166 300 S CA -0.621 57.606 58.200 0.045 0.000 0.815 300 S CB 1.195 64.422 63.200 0.045 0.000 1.139 300 S HN 0.043 nan 8.310 nan 0.000 0.472 301 S N 0.278 115.990 115.700 0.021 0.000 2.730 301 S HA 0.811 5.281 4.470 -0.000 0.000 0.284 301 S C 0.703 175.294 174.600 -0.015 0.000 1.153 301 S CA -0.268 57.923 58.200 -0.016 0.000 0.995 301 S CB 0.564 63.725 63.200 -0.066 0.000 1.058 301 S HN 1.014 nan 8.310 nan 0.000 0.552 302 G N 0.000 108.783 108.800 -0.029 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 302 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925