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 1ds5_1_C DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLCGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE VYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.442 176.300 0.237 0.000 1.140 6 M CA 0.000 55.412 55.300 0.186 0.000 0.988 6 M CB 0.000 32.739 32.600 0.231 0.000 1.302 7 S N 2.189 118.027 115.700 0.229 0.000 2.802 7 S HA 0.361 4.831 4.470 -0.000 0.000 0.272 7 S C -2.251 172.468 174.600 0.198 0.000 0.788 7 S CA -0.573 57.778 58.200 0.252 0.000 1.016 7 S CB 0.891 64.197 63.200 0.177 0.000 1.278 7 S HN 0.974 nan 8.310 nan 0.000 0.494 8 K N 1.749 122.284 120.400 0.225 0.000 2.622 8 K HA 0.620 4.940 4.320 -0.000 0.000 0.263 8 K C -0.523 176.189 176.600 0.187 0.000 0.947 8 K CA -0.143 56.281 56.287 0.228 0.000 0.885 8 K CB 0.970 33.586 32.500 0.193 0.000 1.362 8 K HN 1.284 nan 8.250 nan 0.000 0.413 9 A N 2.772 125.673 122.820 0.135 0.000 2.586 9 A HA 0.044 4.364 4.320 -0.000 0.000 0.231 9 A C 0.606 178.245 177.584 0.092 0.000 1.055 9 A CA 0.684 52.706 52.037 -0.025 0.000 0.756 9 A CB -0.046 18.785 19.000 -0.282 0.000 0.988 9 A HN 0.855 nan 8.150 nan 0.000 0.509 10 R N 0.566 121.117 120.500 0.085 0.000 2.586 10 R HA 0.483 4.823 4.340 -0.000 0.000 0.336 10 R C -1.101 175.214 176.300 0.026 0.000 1.060 10 R CA -0.042 56.100 56.100 0.071 0.000 1.079 10 R CB -0.077 30.262 30.300 0.064 0.000 1.317 10 R HN 0.356 nan 8.270 nan 0.000 0.568 11 V N 1.034 120.970 119.914 0.038 0.000 2.950 11 V HA 0.175 4.295 4.120 -0.000 0.000 0.295 11 V C -1.227 174.913 176.094 0.076 0.000 1.297 11 V CA -1.077 61.137 62.300 -0.144 0.000 0.962 11 V CB 1.245 32.854 31.823 -0.356 0.000 1.081 11 V HN 0.309 nan 8.190 nan 0.000 0.432 12 Y N 0.902 121.228 120.300 0.043 0.000 3.389 12 Y HA -0.269 4.281 4.550 -0.000 0.000 0.213 12 Y C 1.369 177.453 175.900 0.306 0.000 1.272 12 Y CA 0.718 58.855 58.100 0.061 0.000 1.444 12 Y CB -1.946 36.373 38.460 -0.236 0.000 1.445 12 Y HN 0.872 nan 8.280 nan 0.000 0.583 13 A N -0.810 122.267 122.820 0.430 0.000 1.975 13 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 13 A C 1.953 179.775 177.584 0.397 0.000 1.170 13 A CA 1.304 53.650 52.037 0.515 0.000 0.656 13 A CB -0.013 19.218 19.000 0.385 0.000 0.821 13 A HN 0.494 nan 8.150 nan 0.000 0.449 14 D N -0.036 120.526 120.400 0.271 0.000 2.346 14 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 14 D C 1.906 178.303 176.300 0.162 0.000 1.001 14 D CA 0.722 54.830 54.000 0.179 0.000 0.871 14 D CB 0.125 41.007 40.800 0.136 0.000 0.943 14 D HN 0.195 nan 8.370 nan 0.000 0.518 15 V N 2.359 122.391 119.914 0.197 0.000 2.280 15 V HA -0.343 3.777 4.120 -0.000 0.000 0.258 15 V C 1.997 178.162 176.094 0.118 0.000 1.081 15 V CA 1.814 64.194 62.300 0.133 0.000 1.070 15 V CB -0.617 31.275 31.823 0.115 0.000 0.666 15 V HN 0.260 nan 8.190 nan 0.000 0.450 16 N N -0.476 118.316 118.700 0.153 0.000 2.333 16 N HA -0.018 4.722 4.740 -0.000 0.000 0.178 16 N C 1.794 177.418 175.510 0.190 0.000 1.018 16 N CA 1.101 54.272 53.050 0.202 0.000 0.882 16 N CB -0.188 38.265 38.487 -0.057 0.000 0.984 16 N HN 0.414 nan 8.380 nan 0.000 0.434 17 V N 2.386 122.359 119.914 0.098 0.000 2.252 17 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 17 V C 2.373 178.561 176.094 0.156 0.000 1.056 17 V CA 1.492 63.856 62.300 0.106 0.000 1.022 17 V CB -0.529 31.337 31.823 0.072 0.000 0.641 17 V HN 0.248 nan 8.190 nan 0.000 0.445 18 L N -1.099 120.197 121.223 0.121 0.000 2.141 18 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 18 L C 1.465 178.391 176.870 0.094 0.000 1.094 18 L CA 0.809 55.704 54.840 0.092 0.000 0.763 18 L CB -0.468 41.627 42.059 0.060 0.000 0.908 18 L HN 0.264 nan 8.230 nan 0.000 0.437 19 R N 1.125 121.694 120.500 0.115 0.000 2.641 19 R HA 0.183 4.523 4.340 -0.000 0.000 0.269 19 R C -2.068 174.321 176.300 0.148 0.000 1.074 19 R CA -1.808 54.335 56.100 0.072 0.000 1.133 19 R CB -0.297 29.941 30.300 -0.103 0.000 1.029 19 R HN -0.065 nan 8.270 nan 0.000 0.488 20 P HA -0.105 nan 4.420 nan 0.000 0.265 20 P C -0.032 177.158 177.300 -0.183 0.000 1.187 20 P CA 0.289 63.374 63.100 -0.025 0.000 0.766 20 P CB 0.661 32.343 31.700 -0.030 0.000 0.820 21 K N 3.190 123.410 120.400 -0.300 0.000 2.074 21 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 21 K C 1.799 177.727 176.600 -1.120 0.000 1.048 21 K CA 1.810 57.574 56.287 -0.872 0.000 0.926 21 K CB -0.082 32.094 32.500 -0.539 0.000 0.713 21 K HN 0.489 nan 8.250 nan 0.000 0.444 22 E N 0.228 120.094 120.200 -0.557 0.000 2.265 22 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 22 E C 1.840 178.211 176.600 -0.382 0.000 0.996 22 E CA 1.080 57.222 56.400 -0.430 0.000 0.832 22 E CB -0.921 28.647 29.700 -0.220 0.000 0.756 22 E HN 0.561 nan 8.360 nan 0.000 0.491 23 Y N 1.922 121.967 120.300 -0.425 0.000 2.193 23 Y HA -0.248 4.302 4.550 -0.000 0.000 0.285 23 Y C 1.905 177.665 175.900 -0.233 0.000 1.166 23 Y CA 2.578 60.553 58.100 -0.208 0.000 1.181 23 Y CB -0.288 38.129 38.460 -0.072 0.000 0.976 23 Y HN 0.303 nan 8.280 nan 0.000 0.520 24 W N -1.629 119.385 121.300 -0.477 0.000 2.725 24 W HA 0.270 4.930 4.660 -0.000 0.000 0.336 24 W C -0.045 176.111 176.519 -0.605 0.000 1.012 24 W CA 0.210 56.789 57.345 -1.276 0.000 1.566 24 W CB -0.475 28.363 29.460 -1.036 0.000 1.068 24 W HN 0.045 nan 8.180 nan 0.000 0.546 25 D N 2.389 122.468 120.400 -0.535 0.000 2.619 25 D HA -0.015 4.625 4.640 -0.000 0.000 0.224 25 D C 1.129 177.285 176.300 -0.239 0.000 1.133 25 D CA -0.544 53.222 54.000 -0.390 0.000 1.017 25 D CB -0.640 39.733 40.800 -0.713 0.000 1.077 25 D HN 0.316 nan 8.370 nan 0.000 0.503 26 Y N 0.357 120.661 120.300 0.007 0.000 2.509 26 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 26 Y C 1.343 177.262 175.900 0.033 0.000 1.133 26 Y CA 0.455 58.584 58.100 0.049 0.000 1.283 26 Y CB -0.381 38.199 38.460 0.200 0.000 1.001 26 Y HN 0.194 nan 8.280 nan 0.000 0.555 27 E N 1.222 121.299 120.200 -0.206 0.000 2.347 27 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 27 E C 2.058 178.645 176.600 -0.022 0.000 1.008 27 E CA 0.633 57.017 56.400 -0.027 0.000 0.852 27 E CB -0.098 29.539 29.700 -0.105 0.000 0.783 27 E HN 0.618 nan 8.360 nan 0.000 0.505 28 A N 1.744 124.518 122.820 -0.077 0.000 2.206 28 A HA 0.017 4.337 4.320 -0.000 0.000 0.211 28 A C 1.199 178.757 177.584 -0.044 0.000 1.158 28 A CA -0.042 51.949 52.037 -0.076 0.000 0.761 28 A CB -0.191 18.727 19.000 -0.137 0.000 0.801 28 A HN 0.211 nan 8.150 nan 0.000 0.473 29 L N 1.298 122.515 121.223 -0.010 0.000 2.483 29 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 29 L C -0.661 176.200 176.870 -0.015 0.000 1.220 29 L CA 1.147 55.980 54.840 -0.012 0.000 0.833 29 L CB 0.699 42.771 42.059 0.021 0.000 1.102 29 L HN 0.304 nan 8.230 nan 0.000 0.490 30 T N 1.848 116.379 114.554 -0.039 0.000 3.008 30 T HA 0.315 4.665 4.350 -0.000 0.000 0.328 30 T C -0.171 174.469 174.700 -0.101 0.000 1.020 30 T CA -0.646 61.438 62.100 -0.027 0.000 1.043 30 T CB 0.844 69.709 68.868 -0.005 0.000 1.010 30 T HN 0.339 nan 8.240 nan 0.000 0.466 31 V N 4.135 123.937 119.914 -0.186 0.000 2.584 31 V HA -0.016 4.104 4.120 -0.000 0.000 0.303 31 V C 0.761 176.501 176.094 -0.590 0.000 1.035 31 V CA 0.509 62.488 62.300 -0.535 0.000 1.172 31 V CB 0.073 31.224 31.823 -1.120 0.000 0.896 31 V HN 0.815 nan 8.190 nan 0.000 0.486 32 Q N 4.958 124.469 119.800 -0.482 0.000 2.771 32 Q HA 0.159 4.499 4.340 -0.000 0.000 0.239 32 Q C -0.822 175.037 176.000 -0.236 0.000 1.231 32 Q CA -0.316 55.337 55.803 -0.250 0.000 1.056 32 Q CB 0.429 29.091 28.738 -0.127 0.000 1.284 32 Q HN 0.764 nan 8.270 nan 0.000 0.558 33 W N 1.216 122.520 121.300 0.006 0.000 2.343 33 W HA 0.164 4.824 4.660 -0.000 0.000 0.337 33 W C 1.162 177.687 176.519 0.009 0.000 1.320 33 W CA -0.082 57.269 57.345 0.010 0.000 1.290 33 W CB 0.133 29.600 29.460 0.011 0.000 1.206 33 W HN 0.411 nan 8.180 nan 0.000 0.565 34 G N 1.124 110.063 108.800 0.232 0.000 2.583 34 G HA2 0.307 4.267 3.960 -0.000 0.000 0.280 34 G HA3 0.307 4.267 3.960 -0.000 0.000 0.280 34 G C -0.871 174.112 174.900 0.138 0.000 1.376 34 G CA -0.785 44.401 45.100 0.142 0.000 1.043 34 G HN 0.334 nan 8.290 nan 0.000 0.538 35 E N -0.096 120.137 120.200 0.056 0.000 2.130 35 E HA 0.126 4.476 4.350 -0.000 0.000 0.284 35 E C 1.132 177.713 176.600 -0.032 0.000 1.018 35 E CA -0.174 56.229 56.400 0.006 0.000 0.817 35 E CB 1.616 31.289 29.700 -0.045 0.000 1.078 35 E HN 0.589 nan 8.360 nan 0.000 0.396 36 Q N 3.162 122.976 119.800 0.022 0.000 1.985 36 Q HA -0.206 4.134 4.340 -0.000 0.000 0.207 36 Q C 0.623 176.581 176.000 -0.070 0.000 0.996 36 Q CA 1.880 57.704 55.803 0.035 0.000 0.851 36 Q CB 0.168 28.934 28.738 0.047 0.000 0.921 36 Q HN 0.519 nan 8.270 nan 0.000 0.418 37 D N 0.575 120.934 120.400 -0.069 0.000 2.369 37 D HA -0.181 4.459 4.640 -0.000 0.000 0.213 37 D C 0.957 177.160 176.300 -0.162 0.000 0.982 37 D CA 0.916 54.867 54.000 -0.082 0.000 0.931 37 D CB -0.252 40.511 40.800 -0.061 0.000 0.889 37 D HN 0.328 nan 8.370 nan 0.000 0.487 38 D N -1.026 119.191 120.400 -0.305 0.000 2.348 38 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 38 D C -0.062 175.804 176.300 -0.724 0.000 0.970 38 D CA 0.589 54.281 54.000 -0.514 0.000 0.889 38 D CB 0.267 40.656 40.800 -0.684 0.000 0.912 38 D HN 0.234 nan 8.370 nan 0.000 0.524 39 Y N -0.034 120.272 120.300 0.011 0.000 2.536 39 Y HA 0.492 5.042 4.550 -0.000 0.000 0.347 39 Y C 0.078 175.979 175.900 0.002 0.000 1.000 39 Y CA -1.165 56.942 58.100 0.011 0.000 1.051 39 Y CB 1.536 40.006 38.460 0.018 0.000 1.259 39 Y HN -0.345 nan 8.280 nan 0.000 0.468 40 E N 0.237 120.548 120.200 0.185 0.000 2.288 40 E HA 0.591 4.941 4.350 -0.000 0.000 0.268 40 E C -1.478 175.175 176.600 0.089 0.000 0.885 40 E CA -0.954 55.502 56.400 0.093 0.000 0.767 40 E CB 2.930 32.663 29.700 0.055 0.000 1.220 40 E HN 0.329 nan 8.360 nan 0.000 0.427 41 V N 2.954 122.892 119.914 0.040 0.000 2.686 41 V HA 0.110 4.230 4.120 -0.000 0.000 0.295 41 V C 0.449 176.577 176.094 0.058 0.000 1.057 41 V CA 0.245 62.559 62.300 0.023 0.000 1.012 41 V CB 1.515 33.283 31.823 -0.091 0.000 1.006 41 V HN 0.662 nan 8.190 nan 0.000 0.477 42 V N 4.211 124.188 119.914 0.105 0.000 3.159 42 V HA 0.377 4.497 4.120 -0.000 0.000 0.234 42 V C 0.152 176.321 176.094 0.125 0.000 1.313 42 V CA 0.053 62.408 62.300 0.093 0.000 1.271 42 V CB 0.035 31.896 31.823 0.063 0.000 1.053 42 V HN 0.922 nan 8.190 nan 0.000 0.476 43 R N 0.210 120.821 120.500 0.186 0.000 2.634 43 R HA 0.572 4.912 4.340 -0.000 0.000 0.263 43 R C -1.062 175.343 176.300 0.175 0.000 1.060 43 R CA -0.750 55.448 56.100 0.164 0.000 0.898 43 R CB 1.948 32.300 30.300 0.086 0.000 1.253 43 R HN 0.059 nan 8.270 nan 0.000 0.461 44 K N 0.806 121.239 120.400 0.055 0.000 2.237 44 K HA 0.261 4.581 4.320 -0.000 0.000 0.270 44 K C -0.186 176.302 176.600 -0.188 0.000 1.015 44 K CA -0.261 55.828 56.287 -0.331 0.000 0.949 44 K CB 1.528 33.816 32.500 -0.352 0.000 0.976 44 K HN 0.458 nan 8.250 nan 0.000 0.472 45 V N 1.593 121.367 119.914 -0.232 0.000 3.426 45 V HA 0.398 4.518 4.120 -0.000 0.000 0.279 45 V C -0.091 175.941 176.094 -0.103 0.000 1.544 45 V CA 0.779 63.020 62.300 -0.098 0.000 1.017 45 V CB 0.793 32.613 31.823 -0.005 0.000 0.821 45 V HN 0.903 nan 8.190 nan 0.000 0.432 46 G N 0.782 109.489 108.800 -0.156 0.000 2.576 46 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 46 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 46 G C -1.280 173.547 174.900 -0.121 0.000 1.442 46 G CA -0.587 44.452 45.100 -0.102 0.000 0.792 46 G HN 0.479 nan 8.290 nan 0.000 0.491 47 R N 0.307 120.762 120.500 -0.074 0.000 3.039 47 R HA 0.557 4.897 4.340 -0.000 0.000 0.264 47 R C -0.008 176.266 176.300 -0.043 0.000 1.708 47 R CA -0.300 55.765 56.100 -0.058 0.000 1.134 47 R CB 0.752 31.014 30.300 -0.063 0.000 1.386 47 R HN 1.041 nan 8.270 nan 0.000 0.477 48 G N 1.662 110.442 108.800 -0.033 0.000 2.580 48 G HA2 0.094 4.054 3.960 -0.000 0.000 0.278 48 G HA3 0.094 4.054 3.960 -0.000 0.000 0.278 48 G C 0.264 175.107 174.900 -0.096 0.000 1.212 48 G CA -0.755 44.311 45.100 -0.056 0.000 0.939 48 G HN 0.645 nan 8.290 nan 0.000 0.513 49 K N -0.852 119.425 120.400 -0.205 0.000 2.052 49 K HA -0.202 4.118 4.320 -0.000 0.000 0.215 49 K C 1.504 177.854 176.600 -0.416 0.000 1.053 49 K CA 1.947 57.984 56.287 -0.416 0.000 0.934 49 K CB -0.260 31.792 32.500 -0.746 0.000 0.717 49 K HN 0.644 nan 8.250 nan 0.000 0.450 50 Y N -0.486 119.817 120.300 0.005 0.000 2.458 50 Y HA 0.131 4.681 4.550 -0.000 0.000 0.256 50 Y C 0.559 176.483 175.900 0.041 0.000 1.159 50 Y CA -0.489 57.624 58.100 0.021 0.000 1.261 50 Y CB 0.892 39.362 38.460 0.016 0.000 1.119 50 Y HN 0.067 nan 8.280 nan 0.000 0.524 51 S N -0.887 114.903 115.700 0.149 0.000 2.705 51 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 51 S C -1.328 173.329 174.600 0.095 0.000 1.174 51 S CA -1.003 57.279 58.200 0.136 0.000 0.823 51 S CB 2.830 66.119 63.200 0.148 0.000 1.162 51 S HN 0.100 nan 8.310 nan 0.000 0.487 52 E N 0.147 120.423 120.200 0.127 0.000 2.263 52 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 52 E C -1.857 174.804 176.600 0.100 0.000 0.884 52 E CA -0.746 55.710 56.400 0.094 0.000 0.766 52 E CB 1.984 31.804 29.700 0.200 0.000 1.196 52 E HN 0.607 nan 8.360 nan 0.000 0.416 53 V N 4.978 124.851 119.914 -0.068 0.000 2.417 53 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 53 V C -0.749 175.206 176.094 -0.231 0.000 1.024 53 V CA -0.556 61.732 62.300 -0.020 0.000 0.861 53 V CB 0.640 32.469 31.823 0.010 0.000 0.985 53 V HN 0.559 nan 8.190 nan 0.000 0.436 54 F N 1.532 121.530 119.950 0.081 0.000 2.561 54 F HA 0.534 5.061 4.527 -0.000 0.000 0.321 54 F C 0.253 176.107 175.800 0.089 0.000 1.065 54 F CA -0.915 57.129 58.000 0.074 0.000 0.934 54 F CB 1.757 40.794 39.000 0.061 0.000 1.215 54 F HN 0.505 nan 8.300 nan 0.000 0.471 55 E N 0.851 121.200 120.200 0.247 0.000 2.197 55 E HA 0.632 4.982 4.350 -0.000 0.000 0.281 55 E C -0.448 176.246 176.600 0.157 0.000 0.995 55 E CA -0.342 56.171 56.400 0.189 0.000 0.808 55 E CB 1.314 31.103 29.700 0.148 0.000 1.093 55 E HN 0.828 nan 8.360 nan 0.000 0.394 56 G N 3.624 112.485 108.800 0.101 0.000 3.243 56 G HA2 0.652 4.612 3.960 -0.000 0.000 0.248 56 G HA3 0.652 4.612 3.960 -0.000 0.000 0.248 56 G C -1.219 173.713 174.900 0.053 0.000 1.267 56 G CA -0.645 44.505 45.100 0.082 0.000 0.906 56 G HN 0.611 nan 8.290 nan 0.000 0.592 57 I N -0.732 119.902 120.570 0.105 0.000 3.004 57 I HA 0.391 4.561 4.170 -0.000 0.000 0.305 57 I C -1.668 174.611 176.117 0.270 0.000 1.312 57 I CA -1.041 60.331 61.300 0.120 0.000 0.992 57 I CB 2.491 40.528 38.000 0.061 0.000 1.282 57 I HN 0.422 nan 8.210 nan 0.000 0.449 58 N N 4.392 123.231 118.700 0.230 0.000 2.426 58 N HA 0.202 4.942 4.740 -0.000 0.000 0.257 58 N C 0.738 176.296 175.510 0.080 0.000 1.002 58 N CA -0.208 52.982 53.050 0.234 0.000 0.942 58 N CB 1.870 40.499 38.487 0.236 0.000 1.112 58 N HN 0.569 nan 8.380 nan 0.000 0.499 59 V N 1.928 121.849 119.914 0.011 0.000 2.667 59 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 59 V C 1.567 177.653 176.094 -0.013 0.000 1.065 59 V CA 1.019 63.315 62.300 -0.006 0.000 1.083 59 V CB -0.402 31.404 31.823 -0.028 0.000 0.692 59 V HN 0.423 nan 8.190 nan 0.000 0.468 60 N N 3.055 121.739 118.700 -0.027 0.000 2.051 60 N HA -0.132 4.608 4.740 -0.000 0.000 0.192 60 N C 1.658 177.170 175.510 0.004 0.000 1.049 60 N CA 2.304 55.343 53.050 -0.018 0.000 0.845 60 N CB -0.750 37.719 38.487 -0.030 0.000 1.031 60 N HN 0.858 nan 8.380 nan 0.000 0.425 61 N N -0.111 118.602 118.700 0.021 0.000 2.353 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.185 61 N C -0.653 174.877 175.510 0.033 0.000 1.098 61 N CA 0.090 53.158 53.050 0.030 0.000 0.872 61 N CB -0.284 38.229 38.487 0.042 0.000 0.970 61 N HN 0.034 nan 8.380 nan 0.000 0.467 62 N N -0.358 118.363 118.700 0.036 0.000 2.754 62 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 62 N C -1.484 174.045 175.510 0.031 0.000 1.093 62 N CA 0.867 53.936 53.050 0.031 0.000 0.699 62 N CB -1.293 37.205 38.487 0.019 0.000 1.016 62 N HN 0.601 nan 8.380 nan 0.000 0.552 63 E N 0.163 120.392 120.200 0.049 0.000 2.202 63 E HA 0.304 4.654 4.350 -0.000 0.000 0.272 63 E C 0.018 176.633 176.600 0.025 0.000 0.951 63 E CA -0.875 55.550 56.400 0.042 0.000 0.813 63 E CB 1.792 31.531 29.700 0.066 0.000 1.151 63 E HN 0.095 nan 8.360 nan 0.000 0.398 64 K N 0.994 121.370 120.400 -0.040 0.000 2.258 64 K HA 0.255 4.575 4.320 -0.000 0.000 0.264 64 K C -0.362 176.222 176.600 -0.026 0.000 1.007 64 K CA -0.157 56.038 56.287 -0.153 0.000 0.941 64 K CB 0.428 32.630 32.500 -0.496 0.000 0.966 64 K HN 0.677 nan 8.250 nan 0.000 0.480 65 C N 0.993 120.299 119.300 0.009 0.000 3.332 65 C HA 0.621 5.081 4.460 -0.000 0.000 0.329 65 C C -1.204 173.895 174.990 0.181 0.000 1.434 65 C CA -1.260 57.827 59.018 0.114 0.000 1.314 65 C CB 0.463 28.190 27.740 -0.022 0.000 1.664 65 C HN 0.542 nan 8.230 nan 0.000 0.457 66 I N 1.884 122.578 120.570 0.208 0.000 2.404 66 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 66 I C -0.329 175.895 176.117 0.178 0.000 0.992 66 I CA -0.734 60.710 61.300 0.240 0.000 1.149 66 I CB 1.460 39.627 38.000 0.278 0.000 1.315 66 I HN 0.665 nan 8.210 nan 0.000 0.446 67 I N 6.209 126.883 120.570 0.173 0.000 2.362 67 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 67 I C 0.111 176.378 176.117 0.250 0.000 0.994 67 I CA -0.590 60.792 61.300 0.136 0.000 1.158 67 I CB 1.490 39.553 38.000 0.104 0.000 1.315 67 I HN 0.420 nan 8.210 nan 0.000 0.451 68 K N 8.182 128.727 120.400 0.241 0.000 2.449 68 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 68 K C -0.946 175.784 176.600 0.216 0.000 0.989 68 K CA -0.501 55.945 56.287 0.265 0.000 0.916 68 K CB 0.909 33.627 32.500 0.363 0.000 1.136 68 K HN 0.596 nan 8.250 nan 0.000 0.439 69 I N 7.000 127.708 120.570 0.230 0.000 2.281 69 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 69 I C 0.117 176.336 176.117 0.170 0.000 1.085 69 I CA -0.648 60.764 61.300 0.187 0.000 1.257 69 I CB 0.442 38.561 38.000 0.199 0.000 1.430 69 I HN 0.459 nan 8.210 nan 0.000 0.489 70 L N 7.027 128.344 121.223 0.157 0.000 2.534 70 L HA 0.091 4.431 4.340 -0.000 0.000 0.271 70 L C 0.747 177.700 176.870 0.138 0.000 1.178 70 L CA 0.123 55.053 54.840 0.150 0.000 0.907 70 L CB -0.425 41.715 42.059 0.135 0.000 1.164 70 L HN 0.544 nan 8.230 nan 0.000 0.482 71 K N 4.089 124.579 120.400 0.151 0.000 2.187 71 K HA 0.192 4.512 4.320 -0.000 0.000 0.247 71 K C -2.095 174.582 176.600 0.130 0.000 1.019 71 K CA -1.482 54.889 56.287 0.140 0.000 0.893 71 K CB 0.193 32.788 32.500 0.158 0.000 1.025 71 K HN 0.296 nan 8.250 nan 0.000 0.500 72 P HA -0.109 nan 4.420 nan 0.000 0.253 72 P C -1.335 176.018 177.300 0.088 0.000 1.170 72 P CA 0.418 63.570 63.100 0.088 0.000 0.806 72 P CB 0.153 31.899 31.700 0.076 0.000 0.775 73 V N 0.400 120.347 119.914 0.056 0.000 3.147 73 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 73 V C -0.492 175.610 176.094 0.014 0.000 1.302 73 V CA -1.564 60.743 62.300 0.011 0.000 1.015 73 V CB 1.924 33.710 31.823 -0.062 0.000 1.086 73 V HN 0.152 nan 8.190 nan 0.000 0.437 74 K N 1.582 121.983 120.400 0.001 0.000 2.504 74 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 74 K C 0.931 177.558 176.600 0.044 0.000 1.025 74 K CA 0.344 56.646 56.287 0.026 0.000 1.093 74 K CB 0.539 33.054 32.500 0.026 0.000 0.873 74 K HN 0.691 nan 8.250 nan 0.000 0.483 75 K N 2.674 123.114 120.400 0.065 0.000 2.173 75 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 75 K C 1.746 178.405 176.600 0.098 0.000 1.046 75 K CA 1.916 58.256 56.287 0.089 0.000 0.929 75 K CB -0.063 32.496 32.500 0.099 0.000 0.720 75 K HN 0.560 nan 8.250 nan 0.000 0.453 76 K N 0.765 121.229 120.400 0.107 0.000 2.365 76 K HA -0.066 4.254 4.320 -0.000 0.000 0.199 76 K C 1.798 178.499 176.600 0.168 0.000 1.045 76 K CA 0.935 57.326 56.287 0.174 0.000 0.962 76 K CB 0.155 32.766 32.500 0.184 0.000 0.759 76 K HN -0.103 nan 8.250 nan 0.000 0.469 77 K N 1.314 121.755 120.400 0.067 0.000 2.444 77 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 77 K C 1.325 177.899 176.600 -0.043 0.000 1.024 77 K CA 0.131 56.410 56.287 -0.013 0.000 1.077 77 K CB 0.281 32.736 32.500 -0.074 0.000 0.833 77 K HN 0.283 nan 8.250 nan 0.000 0.517 78 I N -0.363 120.211 120.570 0.007 0.000 3.172 78 I HA -0.076 4.094 4.170 -0.000 0.000 0.278 78 I C 1.679 177.795 176.117 -0.002 0.000 1.174 78 I CA 0.260 61.565 61.300 0.009 0.000 1.445 78 I CB 0.080 38.112 38.000 0.055 0.000 1.175 78 I HN -0.023 nan 8.210 nan 0.000 0.447 79 K N 0.911 121.337 120.400 0.044 0.000 2.209 79 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 79 K C 2.135 178.744 176.600 0.014 0.000 1.048 79 K CA 1.006 57.333 56.287 0.066 0.000 0.940 79 K CB -0.028 32.574 32.500 0.170 0.000 0.729 79 K HN 0.149 nan 8.250 nan 0.000 0.451 80 R N 1.367 121.783 120.500 -0.140 0.000 2.064 80 R HA -0.170 4.170 4.340 -0.000 0.000 0.228 80 R C 2.097 178.244 176.300 -0.254 0.000 1.144 80 R CA 1.897 57.698 56.100 -0.499 0.000 0.932 80 R CB -0.159 29.716 30.300 -0.708 0.000 0.833 80 R HN 0.154 nan 8.270 nan 0.000 0.429 81 E N 0.454 120.562 120.200 -0.153 0.000 2.045 81 E HA -0.278 4.072 4.350 -0.000 0.000 0.212 81 E C 2.000 178.563 176.600 -0.062 0.000 1.039 81 E CA 2.453 58.821 56.400 -0.054 0.000 0.860 81 E CB -0.247 29.466 29.700 0.023 0.000 0.776 81 E HN 0.392 nan 8.360 nan 0.000 0.467 82 I N 0.516 121.052 120.570 -0.058 0.000 2.103 82 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 82 I C 2.682 178.747 176.117 -0.087 0.000 1.036 82 I CA 1.894 63.145 61.300 -0.082 0.000 1.300 82 I CB -0.774 37.162 38.000 -0.107 0.000 1.010 82 I HN 0.185 nan 8.210 nan 0.000 0.406 83 K N 1.358 121.723 120.400 -0.058 0.000 2.002 83 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 83 K C 1.936 178.493 176.600 -0.072 0.000 1.048 83 K CA 1.502 57.779 56.287 -0.016 0.000 0.930 83 K CB -0.414 32.166 32.500 0.134 0.000 0.714 83 K HN 0.179 nan 8.250 nan 0.000 0.438 84 I N 0.959 121.432 120.570 -0.162 0.000 2.113 84 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 84 I C 2.298 178.241 176.117 -0.289 0.000 1.064 84 I CA 1.540 62.654 61.300 -0.310 0.000 1.320 84 I CB -1.035 36.772 38.000 -0.323 0.000 1.028 84 I HN 0.199 nan 8.210 nan 0.000 0.406 85 L N 0.077 121.158 121.223 -0.238 0.000 1.989 85 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 85 L C 2.815 179.585 176.870 -0.167 0.000 1.071 85 L CA 1.531 56.227 54.840 -0.241 0.000 0.749 85 L CB -0.655 41.345 42.059 -0.098 0.000 0.890 85 L HN 0.330 nan 8.230 nan 0.000 0.431 86 Q N -0.338 119.393 119.800 -0.115 0.000 2.112 86 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 86 Q C 2.030 178.004 176.000 -0.043 0.000 0.987 86 Q CA 1.588 57.347 55.803 -0.074 0.000 0.858 86 Q CB -0.340 28.360 28.738 -0.064 0.000 0.905 86 Q HN 0.517 nan 8.270 nan 0.000 0.420 87 N N 0.629 119.295 118.700 -0.057 0.000 2.104 87 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 87 N C 1.799 177.330 175.510 0.035 0.000 1.024 87 N CA 1.109 54.167 53.050 0.013 0.000 0.853 87 N CB -0.169 38.278 38.487 -0.067 0.000 1.008 87 N HN 0.253 nan 8.380 nan 0.000 0.424 88 L N 0.098 121.272 121.223 -0.083 0.000 2.209 88 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 88 L C 0.994 177.899 176.870 0.058 0.000 1.094 88 L CA -0.250 54.588 54.840 -0.004 0.000 0.790 88 L CB -0.209 41.666 42.059 -0.307 0.000 0.932 88 L HN 0.098 nan 8.230 nan 0.000 0.447 89 C N 1.868 121.146 119.300 -0.037 0.000 1.898 89 C HA 0.062 4.522 4.460 -0.000 0.000 0.408 89 C C 1.863 176.840 174.990 -0.022 0.000 1.543 89 C CA 1.112 60.111 59.018 -0.031 0.000 1.487 89 C CB -1.238 26.488 27.740 -0.024 0.000 2.688 89 C HN 0.900 nan 8.230 nan 0.000 0.577 90 G N 3.949 112.714 108.800 -0.058 0.000 2.284 90 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.230 90 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.230 90 G C 0.582 175.343 174.900 -0.232 0.000 1.021 90 G CA 0.274 45.316 45.100 -0.096 0.000 0.619 90 G HN 1.819 nan 8.290 nan 0.000 0.510 91 G N 2.225 110.829 108.800 -0.326 0.000 2.414 91 G HA2 0.448 4.408 3.960 -0.000 0.000 0.236 91 G HA3 0.448 4.408 3.960 -0.000 0.000 0.236 91 G C -1.314 173.306 174.900 -0.466 0.000 1.293 91 G CA 0.278 44.865 45.100 -0.855 0.000 0.869 91 G HN 0.422 nan 8.290 nan 0.000 0.556 92 P HA -0.043 nan 4.420 nan 0.000 0.261 92 P C -0.025 177.195 177.300 -0.133 0.000 1.183 92 P CA 0.037 62.993 63.100 -0.239 0.000 0.761 92 P CB 0.453 32.019 31.700 -0.223 0.000 0.785 93 N N 0.294 118.949 118.700 -0.075 0.000 2.708 93 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 93 N C -0.188 175.338 175.510 0.027 0.000 1.097 93 N CA 0.995 54.029 53.050 -0.026 0.000 0.710 93 N CB -1.094 37.366 38.487 -0.044 0.000 1.032 93 N HN 0.425 nan 8.380 nan 0.000 0.551 94 I N 0.315 120.894 120.570 0.016 0.000 2.392 94 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 94 I C 1.098 177.256 176.117 0.068 0.000 0.985 94 I CA -0.924 60.424 61.300 0.079 0.000 1.221 94 I CB 1.594 39.588 38.000 -0.011 0.000 1.366 94 I HN -0.202 nan 8.210 nan 0.000 0.467 95 V N 6.749 126.749 119.914 0.144 0.000 2.963 95 V HA 0.082 4.202 4.120 -0.000 0.000 0.306 95 V C 0.347 176.513 176.094 0.120 0.000 1.077 95 V CA -0.176 62.190 62.300 0.111 0.000 1.124 95 V CB 1.049 32.899 31.823 0.045 0.000 0.987 95 V HN 0.850 nan 8.190 nan 0.000 0.487 96 K N 6.026 126.531 120.400 0.175 0.000 2.339 96 K HA 0.424 4.744 4.320 -0.000 0.000 0.264 96 K C -0.976 175.766 176.600 0.236 0.000 0.986 96 K CA -0.822 55.560 56.287 0.159 0.000 0.866 96 K CB 1.341 33.891 32.500 0.084 0.000 1.103 96 K HN 0.556 nan 8.250 nan 0.000 0.441 97 L N 5.769 127.068 121.223 0.128 0.000 2.418 97 L HA 0.081 4.421 4.340 -0.000 0.000 0.274 97 L C -0.032 176.768 176.870 -0.117 0.000 1.135 97 L CA 0.112 54.873 54.840 -0.132 0.000 0.870 97 L CB 0.548 42.506 42.059 -0.168 0.000 1.154 97 L HN 0.839 nan 8.230 nan 0.000 0.462 98 L N 3.497 124.627 121.223 -0.155 0.000 2.463 98 L HA 0.401 4.741 4.340 -0.000 0.000 0.219 98 L C 0.095 176.939 176.870 -0.043 0.000 1.088 98 L CA 0.646 55.450 54.840 -0.061 0.000 0.849 98 L CB -0.775 41.271 42.059 -0.021 0.000 1.012 98 L HN 0.784 nan 8.230 nan 0.000 0.468 99 D N -1.283 119.057 120.400 -0.100 0.000 2.751 99 D HA 0.220 4.860 4.640 -0.000 0.000 0.236 99 D C -1.422 174.830 176.300 -0.080 0.000 1.196 99 D CA -0.502 53.482 54.000 -0.028 0.000 0.741 99 D CB 1.522 42.396 40.800 0.123 0.000 1.474 99 D HN -0.133 nan 8.370 nan 0.000 0.452 100 I N 1.258 121.789 120.570 -0.065 0.000 2.530 100 I HA 0.810 4.980 4.170 -0.000 0.000 0.297 100 I C -0.994 175.204 176.117 0.134 0.000 1.011 100 I CA -0.578 60.680 61.300 -0.069 0.000 1.107 100 I CB 1.639 39.501 38.000 -0.230 0.000 1.285 100 I HN 0.226 nan 8.210 nan 0.000 0.436 101 V N 3.310 123.395 119.914 0.285 0.000 3.130 101 V HA 0.740 4.860 4.120 -0.000 0.000 0.310 101 V C -0.562 175.846 176.094 0.523 0.000 1.158 101 V CA -0.926 61.655 62.300 0.469 0.000 1.029 101 V CB 1.793 33.793 31.823 0.294 0.000 1.057 101 V HN 1.019 nan 8.190 nan 0.000 0.436 102 R N 0.414 121.064 120.500 0.249 0.000 2.803 102 R HA 0.583 4.923 4.340 -0.000 0.000 0.276 102 R C -1.559 174.671 176.300 -0.116 0.000 0.978 102 R CA -0.591 55.393 56.100 -0.193 0.000 0.939 102 R CB 1.843 31.526 30.300 -1.029 0.000 1.179 102 R HN 1.051 nan 8.270 nan 0.000 0.472 103 D N 1.648 121.981 120.400 -0.112 0.000 2.232 103 D HA -0.002 4.638 4.640 -0.000 0.000 0.242 103 D C 0.974 177.226 176.300 -0.081 0.000 1.093 103 D CA -0.214 53.751 54.000 -0.058 0.000 0.845 103 D CB 1.473 42.264 40.800 -0.016 0.000 1.124 103 D HN 0.412 nan 8.370 nan 0.000 0.467 104 Q N 4.037 123.795 119.800 -0.071 0.000 2.028 104 Q HA -0.346 3.994 4.340 -0.000 0.000 0.215 104 Q C 0.634 176.590 176.000 -0.073 0.000 1.041 104 Q CA 2.010 57.760 55.803 -0.089 0.000 0.897 104 Q CB -0.716 27.974 28.738 -0.081 0.000 1.017 104 Q HN 0.872 nan 8.270 nan 0.000 0.418 105 H N -0.511 118.519 119.070 -0.066 0.000 3.759 105 H HA -0.095 4.461 4.556 -0.000 0.000 0.303 105 H C 2.365 177.657 175.328 -0.060 0.000 0.968 105 H CA 2.422 58.437 56.048 -0.054 0.000 0.951 105 H CB -0.190 29.549 29.762 -0.038 0.000 1.797 105 H HN 0.553 nan 8.280 nan 0.000 1.124 106 S N 0.326 116.145 115.700 0.200 0.000 2.423 106 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 106 S C 1.050 175.655 174.600 0.008 0.000 1.028 106 S CA 1.583 59.811 58.200 0.045 0.000 1.000 106 S CB -0.226 62.963 63.200 -0.018 0.000 0.797 106 S HN 0.576 nan 8.310 nan 0.000 0.487 107 K N 1.129 121.517 120.400 -0.020 0.000 3.117 107 K HA -0.115 4.205 4.320 -0.000 0.000 0.269 107 K C -0.930 175.627 176.600 -0.070 0.000 1.098 107 K CA 0.854 57.076 56.287 -0.107 0.000 0.785 107 K CB -2.339 30.067 32.500 -0.157 0.000 1.242 107 K HN 0.604 nan 8.250 nan 0.000 0.491 108 T N 2.693 117.237 114.554 -0.017 0.000 2.817 108 T HA 0.153 4.503 4.350 -0.000 0.000 0.295 108 T C -1.716 173.008 174.700 0.039 0.000 0.958 108 T CA -0.661 61.454 62.100 0.026 0.000 1.157 108 T CB 0.958 69.845 68.868 0.032 0.000 0.898 108 T HN 0.214 nan 8.240 nan 0.000 0.536 109 P HA 0.488 nan 4.420 nan 0.000 0.278 109 P C -0.851 176.575 177.300 0.210 0.000 1.266 109 P CA -0.668 62.569 63.100 0.230 0.000 0.807 109 P CB 0.996 32.913 31.700 0.361 0.000 1.094 110 S N -0.379 115.466 115.700 0.241 0.000 2.543 110 S HA 0.425 4.895 4.470 -0.000 0.000 0.273 110 S C -0.761 173.877 174.600 0.063 0.000 1.152 110 S CA -0.600 57.686 58.200 0.144 0.000 0.910 110 S CB 0.586 63.859 63.200 0.121 0.000 1.105 110 S HN 0.250 nan 8.310 nan 0.000 0.465 111 L N 3.106 124.331 121.223 0.003 0.000 2.275 111 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 111 L C -1.070 175.610 176.870 -0.317 0.000 1.046 111 L CA -0.770 53.936 54.840 -0.223 0.000 0.805 111 L CB 0.740 42.624 42.059 -0.292 0.000 1.193 111 L HN 0.456 nan 8.230 nan 0.000 0.426 112 I N 3.850 124.174 120.570 -0.409 0.000 2.371 112 I HA 0.336 4.506 4.170 -0.000 0.000 0.282 112 I C -0.082 175.794 176.117 -0.402 0.000 1.031 112 I CA -0.042 61.037 61.300 -0.369 0.000 1.180 112 I CB 0.307 37.982 38.000 -0.542 0.000 1.336 112 I HN 0.229 nan 8.210 nan 0.000 0.467 113 F N 3.521 123.449 119.950 -0.037 0.000 2.380 113 F HA 0.407 4.934 4.527 -0.000 0.000 0.319 113 F C 1.260 177.070 175.800 0.017 0.000 1.113 113 F CA -0.778 57.223 58.000 0.001 0.000 1.056 113 F CB 0.516 39.534 39.000 0.030 0.000 1.289 113 F HN 0.462 nan 8.300 nan 0.000 0.515 114 E N 0.409 120.771 120.200 0.270 0.000 2.404 114 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 114 E C -1.471 175.262 176.600 0.223 0.000 1.074 114 E CA -0.478 56.036 56.400 0.191 0.000 0.917 114 E CB 0.577 30.365 29.700 0.147 0.000 0.965 114 E HN 0.608 nan 8.360 nan 0.000 0.433 115 Y N 2.220 122.569 120.300 0.081 0.000 2.301 115 Y HA 0.386 4.936 4.550 -0.000 0.000 0.325 115 Y C -0.887 175.047 175.900 0.056 0.000 1.203 115 Y CA -0.480 57.661 58.100 0.069 0.000 1.255 115 Y CB 1.166 39.661 38.460 0.059 0.000 1.232 115 Y HN 0.337 nan 8.280 nan 0.000 0.501 116 V N 5.836 125.272 119.914 -0.797 0.000 2.709 116 V HA 0.245 4.365 4.120 -0.000 0.000 0.308 116 V C -0.624 175.003 176.094 -0.778 0.000 1.062 116 V CA -1.439 60.560 62.300 -0.501 0.000 0.901 116 V CB 1.810 33.480 31.823 -0.254 0.000 1.003 116 V HN 0.812 nan 8.190 nan 0.000 0.425 117 N N 4.361 122.861 118.700 -0.334 0.000 2.472 117 N HA 0.251 4.991 4.740 -0.000 0.000 0.277 117 N C -0.952 174.485 175.510 -0.121 0.000 1.081 117 N CA 0.057 53.014 53.050 -0.155 0.000 0.973 117 N CB 1.131 39.665 38.487 0.077 0.000 1.105 117 N HN 0.956 nan 8.380 nan 0.000 0.470 118 N N 1.515 120.154 118.700 -0.102 0.000 2.357 118 N HA 0.353 5.092 4.740 -0.000 0.000 0.284 118 N C -1.833 173.648 175.510 -0.047 0.000 1.236 118 N CA -0.266 52.737 53.050 -0.079 0.000 0.774 118 N CB 1.751 40.167 38.487 -0.119 0.000 1.534 118 N HN 0.251 nan 8.380 nan 0.000 0.478 119 T N 0.790 115.312 114.554 -0.053 0.000 2.840 119 T HA 0.143 4.493 4.350 -0.000 0.000 0.287 119 T C -0.513 174.117 174.700 -0.117 0.000 0.991 119 T CA -0.679 61.385 62.100 -0.059 0.000 0.964 119 T CB 1.006 69.860 68.868 -0.023 0.000 0.954 119 T HN 0.499 nan 8.240 nan 0.000 0.438 120 D N 2.362 122.668 120.400 -0.156 0.000 2.571 120 D HA -0.099 4.541 4.640 -0.000 0.000 0.231 120 D C 1.163 177.230 176.300 -0.390 0.000 1.133 120 D CA -0.033 53.812 54.000 -0.258 0.000 0.862 120 D CB 0.495 41.124 40.800 -0.284 0.000 1.179 120 D HN 0.537 nan 8.370 nan 0.000 0.474 121 F N 3.657 123.299 119.950 -0.513 0.000 2.161 121 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 121 F C 2.113 177.613 175.800 -0.501 0.000 1.089 121 F CA 0.723 58.205 58.000 -0.863 0.000 1.282 121 F CB -0.512 37.434 39.000 -1.756 0.000 1.010 121 F HN 0.288 nan 8.300 nan 0.000 0.485 122 K N 0.670 120.165 120.400 -1.509 0.000 2.113 122 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 122 K C 1.971 178.339 176.600 -0.386 0.000 1.047 122 K CA 1.683 57.456 56.287 -0.857 0.000 0.928 122 K CB -0.335 31.719 32.500 -0.742 0.000 0.716 122 K HN 0.322 nan 8.250 nan 0.000 0.446 123 V N 0.280 120.005 119.914 -0.315 0.000 2.825 123 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 123 V C 1.712 177.764 176.094 -0.071 0.000 1.068 123 V CA 0.657 62.869 62.300 -0.147 0.000 1.088 123 V CB 0.107 31.863 31.823 -0.113 0.000 0.733 123 V HN 0.239 nan 8.190 nan 0.000 0.468 124 L N -0.568 120.609 121.223 -0.075 0.000 2.034 124 L HA -0.032 4.308 4.340 -0.000 0.000 0.203 124 L C 2.391 179.351 176.870 0.150 0.000 1.074 124 L CA 2.133 56.989 54.840 0.027 0.000 0.748 124 L CB -1.074 40.993 42.059 0.014 0.000 0.905 124 L HN 0.263 nan 8.230 nan 0.000 0.439 125 Y N 1.151 121.443 120.300 -0.014 0.000 2.030 125 Y HA -0.204 4.346 4.550 -0.000 0.000 0.272 125 Y C -0.062 175.851 175.900 0.022 0.000 1.185 125 Y CA 1.598 59.710 58.100 0.019 0.000 1.120 125 Y CB -2.856 35.667 38.460 0.105 0.000 0.955 125 Y HN 0.291 nan 8.280 nan 0.000 0.495 126 P HA -0.223 nan 4.420 nan 0.000 0.216 126 P C 1.543 178.913 177.300 0.116 0.000 1.167 126 P CA 2.854 66.024 63.100 0.117 0.000 0.933 126 P CB -0.531 31.214 31.700 0.075 0.000 0.793 127 T N 0.934 115.550 114.554 0.104 0.000 2.774 127 T HA -0.184 4.166 4.350 -0.000 0.000 0.264 127 T C 1.100 175.879 174.700 0.132 0.000 1.037 127 T CA 0.919 63.087 62.100 0.112 0.000 1.152 127 T CB -1.075 67.865 68.868 0.119 0.000 0.842 127 T HN 0.113 nan 8.240 nan 0.000 0.483 128 L N 1.662 122.949 121.223 0.107 0.000 2.464 128 L HA 0.352 4.692 4.340 -0.000 0.000 0.264 128 L C 1.044 177.995 176.870 0.136 0.000 1.199 128 L CA -0.717 54.191 54.840 0.113 0.000 0.818 128 L CB -0.036 42.057 42.059 0.056 0.000 1.102 128 L HN 0.116 nan 8.230 nan 0.000 0.473 129 T N -3.533 111.112 114.554 0.151 0.000 2.945 129 T HA 0.171 4.521 4.350 -0.000 0.000 0.286 129 T C 0.611 175.378 174.700 0.112 0.000 1.025 129 T CA -0.553 61.642 62.100 0.159 0.000 1.039 129 T CB 1.759 70.722 68.868 0.158 0.000 1.068 129 T HN 0.739 nan 8.240 nan 0.000 0.497 130 D N 0.122 120.586 120.400 0.108 0.000 2.191 130 D HA -0.294 4.346 4.640 -0.000 0.000 0.190 130 D C 1.408 177.708 176.300 -0.001 0.000 1.007 130 D CA 2.118 56.142 54.000 0.039 0.000 0.865 130 D CB -0.365 40.464 40.800 0.048 0.000 0.929 130 D HN 0.679 nan 8.370 nan 0.000 0.447 131 Y N 1.047 121.307 120.300 -0.066 0.000 2.114 131 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 131 Y C 2.023 177.886 175.900 -0.060 0.000 1.143 131 Y CA 2.027 60.063 58.100 -0.108 0.000 1.135 131 Y CB -0.598 37.797 38.460 -0.108 0.000 0.980 131 Y HN -0.029 nan 8.280 nan 0.000 0.499 132 D N 0.303 120.728 120.400 0.041 0.000 2.191 132 D HA -0.282 4.358 4.640 -0.000 0.000 0.190 132 D C 2.308 178.576 176.300 -0.054 0.000 1.007 132 D CA 2.183 56.186 54.000 0.006 0.000 0.865 132 D CB -0.423 40.484 40.800 0.178 0.000 0.929 132 D HN 0.426 nan 8.370 nan 0.000 0.447 133 I N 0.460 121.029 120.570 -0.001 0.000 2.133 133 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 133 I C 2.526 178.669 176.117 0.043 0.000 1.074 133 I CA 0.974 62.304 61.300 0.051 0.000 1.342 133 I CB -0.410 37.630 38.000 0.066 0.000 1.053 133 I HN -0.008 nan 8.210 nan 0.000 0.404 134 R N 0.074 120.508 120.500 -0.109 0.000 2.134 134 R HA -0.286 4.054 4.340 -0.000 0.000 0.248 134 R C 2.382 178.662 176.300 -0.033 0.000 1.143 134 R CA 2.296 58.242 56.100 -0.257 0.000 0.957 134 R CB -1.009 28.779 30.300 -0.853 0.000 0.867 134 R HN 0.341 nan 8.270 nan 0.000 0.441 135 Y N 0.864 120.909 120.300 -0.425 0.000 2.014 135 Y HA -0.337 4.213 4.550 -0.000 0.000 0.270 135 Y C 2.107 177.941 175.900 -0.111 0.000 1.145 135 Y CA 1.490 59.369 58.100 -0.369 0.000 1.106 135 Y CB -0.934 37.130 38.460 -0.661 0.000 0.968 135 Y HN -0.012 nan 8.280 nan 0.000 0.484 136 Y N -0.008 120.173 120.300 -0.199 0.000 2.228 136 Y HA -0.301 4.249 4.550 -0.000 0.000 0.285 136 Y C 2.489 178.272 175.900 -0.194 0.000 1.178 136 Y CA 1.328 59.274 58.100 -0.258 0.000 1.202 136 Y CB -0.811 37.575 38.460 -0.123 0.000 0.974 136 Y HN 0.214 nan 8.280 nan 0.000 0.527 137 I N -1.994 118.625 120.570 0.082 0.000 2.406 137 I HA -0.270 3.900 4.170 -0.000 0.000 0.249 137 I C 2.159 178.195 176.117 -0.135 0.000 1.122 137 I CA 1.015 62.339 61.300 0.040 0.000 1.431 137 I CB -1.527 36.576 38.000 0.172 0.000 1.087 137 I HN 0.192 nan 8.210 nan 0.000 0.424 138 Y N 2.374 122.538 120.300 -0.227 0.000 2.274 138 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 138 Y C 2.501 178.180 175.900 -0.368 0.000 1.145 138 Y CA 1.601 59.382 58.100 -0.533 0.000 1.203 138 Y CB 0.062 38.332 38.460 -0.316 0.000 0.984 138 Y HN 0.152 nan 8.280 nan 0.000 0.533 139 E N -0.176 119.820 120.200 -0.340 0.000 2.047 139 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 139 E C 2.205 178.652 176.600 -0.255 0.000 0.987 139 E CA 1.090 57.296 56.400 -0.323 0.000 0.799 139 E CB -0.787 28.714 29.700 -0.332 0.000 0.752 139 E HN 0.453 nan 8.360 nan 0.000 0.449 140 L N 0.876 121.981 121.223 -0.196 0.000 2.127 140 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 140 L C 2.160 178.906 176.870 -0.208 0.000 1.089 140 L CA 1.191 55.933 54.840 -0.164 0.000 0.757 140 L CB -0.480 41.504 42.059 -0.124 0.000 0.899 140 L HN 0.039 nan 8.230 nan 0.000 0.434 141 L N -0.701 120.344 121.223 -0.297 0.000 2.072 141 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 141 L C 2.480 179.168 176.870 -0.303 0.000 1.079 141 L CA 1.610 56.257 54.840 -0.322 0.000 0.752 141 L CB -0.525 41.238 42.059 -0.494 0.000 0.906 141 L HN 0.182 nan 8.230 nan 0.000 0.436 142 K N -0.768 119.411 120.400 -0.369 0.000 2.103 142 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 142 K C 2.080 178.607 176.600 -0.122 0.000 1.048 142 K CA 1.358 57.491 56.287 -0.258 0.000 0.930 142 K CB -0.401 31.940 32.500 -0.266 0.000 0.716 142 K HN 0.382 nan 8.250 nan 0.000 0.444 143 A N 1.553 124.307 122.820 -0.110 0.000 1.828 143 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 143 A C 2.146 179.720 177.584 -0.018 0.000 1.203 143 A CA 1.443 53.479 52.037 -0.002 0.000 0.614 143 A CB -0.955 18.047 19.000 0.004 0.000 0.844 143 A HN 0.171 nan 8.150 nan 0.000 0.445 144 L N -0.436 120.701 121.223 -0.143 0.000 2.021 144 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 144 L C 2.483 179.081 176.870 -0.454 0.000 1.074 144 L CA 2.083 56.714 54.840 -0.349 0.000 0.760 144 L CB -0.817 41.044 42.059 -0.331 0.000 0.889 144 L HN 0.579 nan 8.230 nan 0.000 0.433 145 D N -1.029 119.255 120.400 -0.193 0.000 2.144 145 D HA -0.251 4.389 4.640 -0.000 0.000 0.199 145 D C 1.958 178.228 176.300 -0.049 0.000 0.984 145 D CA 0.980 54.950 54.000 -0.051 0.000 0.834 145 D CB -0.036 40.778 40.800 0.023 0.000 0.955 145 D HN 0.319 nan 8.370 nan 0.000 0.465 146 Y N 1.440 121.650 120.300 -0.149 0.000 2.079 146 Y HA -0.279 4.271 4.550 -0.000 0.000 0.267 146 Y C 2.744 178.540 175.900 -0.174 0.000 1.104 146 Y CA 2.207 60.227 58.100 -0.135 0.000 1.086 146 Y CB -1.360 37.037 38.460 -0.106 0.000 0.989 146 Y HN 0.319 nan 8.280 nan 0.000 0.477 147 C N 1.145 120.223 119.300 -0.369 0.000 2.391 147 C HA -0.306 4.154 4.460 -0.000 0.000 0.276 147 C C 2.577 177.401 174.990 -0.276 0.000 1.191 147 C CA 2.008 60.782 59.018 -0.408 0.000 1.808 147 C CB -1.849 25.908 27.740 0.028 0.000 2.095 147 C HN 0.724 nan 8.230 nan 0.000 0.478 148 H N 1.745 120.629 119.070 -0.310 0.000 2.353 148 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 148 H C 2.757 177.478 175.328 -1.013 0.000 1.090 148 H CA 2.351 58.057 56.048 -0.570 0.000 1.327 148 H CB -0.811 28.604 29.762 -0.579 0.000 1.383 148 H HN 0.813 nan 8.280 nan 0.000 0.508 149 S N 0.347 115.394 115.700 -1.087 0.000 2.500 149 S HA -0.095 4.375 4.470 -0.000 0.000 0.239 149 S C 1.413 175.560 174.600 -0.755 0.000 0.989 149 S CA 0.718 57.972 58.200 -1.576 0.000 0.951 149 S CB 0.068 62.731 63.200 -0.895 0.000 0.759 149 S HN 0.291 nan 8.310 nan 0.000 0.523 150 Q N 0.220 119.701 119.800 -0.531 0.000 2.198 150 Q HA 0.309 4.649 4.340 -0.000 0.000 0.209 150 Q C 1.256 177.311 176.000 0.092 0.000 0.848 150 Q CA 0.526 56.185 55.803 -0.239 0.000 0.974 150 Q CB 0.417 28.932 28.738 -0.372 0.000 1.115 150 Q HN 0.765 nan 8.270 nan 0.000 0.494 151 G N 1.118 109.963 108.800 0.074 0.000 2.157 151 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 151 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 151 G C 0.212 175.397 174.900 0.474 0.000 0.979 151 G CA -0.006 45.323 45.100 0.382 0.000 0.650 151 G HN 0.337 nan 8.290 nan 0.000 0.529 152 I N 0.695 121.455 120.570 0.317 0.000 2.562 152 I HA 0.575 4.745 4.170 -0.000 0.000 0.301 152 I C 0.552 176.950 176.117 0.469 0.000 1.003 152 I CA -0.928 60.519 61.300 0.245 0.000 1.127 152 I CB 1.687 39.693 38.000 0.009 0.000 1.304 152 I HN -0.024 nan 8.210 nan 0.000 0.446 153 M N 4.551 124.353 119.600 0.337 0.000 2.167 153 M HA 0.237 4.717 4.480 -0.000 0.000 0.333 153 M C 0.712 177.167 176.300 0.259 0.000 1.030 153 M CA -0.581 54.918 55.300 0.332 0.000 0.963 153 M CB 1.502 34.154 32.600 0.087 0.000 1.589 153 M HN 0.578 nan 8.290 nan 0.000 0.431 154 H N 4.470 123.621 119.070 0.136 0.000 2.556 154 H HA 0.123 4.679 4.556 -0.000 0.000 0.268 154 H C 0.354 175.583 175.328 -0.165 0.000 0.996 154 H CA 0.825 56.794 56.048 -0.131 0.000 1.157 154 H CB 0.365 29.862 29.762 -0.443 0.000 1.355 154 H HN 0.703 nan 8.280 nan 0.000 0.597 155 R N 0.742 121.280 120.500 0.064 0.000 3.729 155 R HA -0.237 4.103 4.340 -0.000 0.000 0.254 155 R C -0.555 175.736 176.300 -0.016 0.000 1.131 155 R CA 1.294 57.383 56.100 -0.017 0.000 0.744 155 R CB -1.152 29.115 30.300 -0.055 0.000 1.094 155 R HN 0.355 nan 8.270 nan 0.000 0.508 156 D N -0.684 119.825 120.400 0.181 0.000 3.449 156 D HA 0.116 4.756 4.640 -0.000 0.000 0.262 156 D C -1.157 175.184 176.300 0.069 0.000 1.343 156 D CA -0.209 53.832 54.000 0.068 0.000 0.787 156 D CB 0.662 41.403 40.800 -0.098 0.000 1.412 156 D HN -0.080 nan 8.370 nan 0.000 0.652 157 V N 3.016 122.840 119.914 -0.150 0.000 2.432 157 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 157 V C 0.150 175.967 176.094 -0.462 0.000 1.043 157 V CA 0.046 62.135 62.300 -0.351 0.000 0.925 157 V CB 1.172 32.835 31.823 -0.266 0.000 0.985 157 V HN 0.453 nan 8.190 nan 0.000 0.466 158 K N 3.600 123.649 120.400 -0.585 0.000 2.660 158 K HA 0.419 4.739 4.320 -0.000 0.000 0.285 158 K C -3.005 173.332 176.600 -0.438 0.000 0.997 158 K CA -1.402 54.254 56.287 -1.053 0.000 0.861 158 K CB 1.180 32.648 32.500 -1.720 0.000 1.469 158 K HN 0.097 nan 8.250 nan 0.000 0.395 159 P HA -0.268 nan 4.420 nan 0.000 0.217 159 P C 0.555 177.688 177.300 -0.280 0.000 1.162 159 P CA 1.782 64.538 63.100 -0.574 0.000 0.901 159 P CB -0.260 30.328 31.700 -1.853 0.000 0.793 160 H N -1.996 116.955 119.070 -0.198 0.000 2.518 160 H HA -0.020 4.536 4.556 -0.000 0.000 0.292 160 H C 0.353 175.618 175.328 -0.106 0.000 1.068 160 H CA 0.660 56.688 56.048 -0.034 0.000 1.275 160 H CB -0.670 29.108 29.762 0.027 0.000 1.375 160 H HN 0.251 nan 8.280 nan 0.000 0.563 161 N N 1.078 119.754 118.700 -0.039 0.000 2.389 161 N HA 0.101 4.841 4.740 -0.000 0.000 0.260 161 N C -0.501 174.926 175.510 -0.138 0.000 1.191 161 N CA 0.063 53.055 53.050 -0.097 0.000 0.885 161 N CB 1.795 40.216 38.487 -0.109 0.000 1.162 161 N HN 0.119 nan 8.380 nan 0.000 0.512 162 V N 0.411 120.253 119.914 -0.121 0.000 2.462 162 V HA 0.453 4.573 4.120 -0.000 0.000 0.288 162 V C -0.943 175.095 176.094 -0.093 0.000 1.020 162 V CA -0.735 61.496 62.300 -0.114 0.000 0.857 162 V CB 1.362 33.109 31.823 -0.126 0.000 1.013 162 V HN -0.119 nan 8.190 nan 0.000 0.431 163 M N 7.192 126.737 119.600 -0.092 0.000 2.185 163 M HA 0.572 5.052 4.480 -0.000 0.000 0.357 163 M C -0.363 175.875 176.300 -0.104 0.000 1.260 163 M CA -0.427 54.813 55.300 -0.100 0.000 1.124 163 M CB 0.554 33.087 32.600 -0.112 0.000 1.600 163 M HN 0.540 nan 8.290 nan 0.000 0.467 164 I N 2.008 122.509 120.570 -0.115 0.000 2.466 164 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 164 I C -0.366 175.719 176.117 -0.053 0.000 1.026 164 I CA -0.699 60.512 61.300 -0.149 0.000 1.078 164 I CB 2.162 39.953 38.000 -0.347 0.000 1.249 164 I HN 0.459 nan 8.210 nan 0.000 0.429 165 D N 5.321 125.737 120.400 0.027 0.000 2.493 165 D HA 0.104 4.744 4.640 -0.000 0.000 0.235 165 D C 1.016 177.439 176.300 0.206 0.000 1.117 165 D CA -0.002 54.049 54.000 0.086 0.000 0.930 165 D CB 0.405 41.252 40.800 0.078 0.000 1.010 165 D HN 0.583 nan 8.370 nan 0.000 0.514 166 H N 1.995 121.123 119.070 0.096 0.000 2.422 166 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 166 H C 1.351 176.788 175.328 0.181 0.000 1.098 166 H CA 0.705 56.876 56.048 0.204 0.000 1.315 166 H CB 0.763 30.630 29.762 0.174 0.000 1.382 166 H HN 0.315 nan 8.280 nan 0.000 0.523 167 E N 1.189 121.491 120.200 0.170 0.000 2.086 167 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 167 E C 1.450 178.086 176.600 0.060 0.000 1.012 167 E CA 1.367 57.809 56.400 0.069 0.000 0.812 167 E CB -0.138 29.612 29.700 0.083 0.000 0.743 167 E HN 0.601 nan 8.360 nan 0.000 0.453 168 L N 0.488 121.779 121.223 0.114 0.000 3.066 168 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 168 L C -0.071 176.911 176.870 0.186 0.000 1.232 168 L CA -0.452 54.456 54.840 0.113 0.000 1.031 168 L CB 0.336 42.457 42.059 0.103 0.000 1.379 168 L HN -0.164 nan 8.230 nan 0.000 0.563 169 R N 0.542 121.215 120.500 0.288 0.000 3.460 169 R HA -0.224 4.116 4.340 -0.000 0.000 0.254 169 R C 0.149 176.751 176.300 0.503 0.000 1.028 169 R CA 0.792 57.206 56.100 0.524 0.000 0.688 169 R CB -2.055 28.457 30.300 0.352 0.000 1.062 169 R HN 0.549 nan 8.270 nan 0.000 0.463 170 K N 0.613 121.210 120.400 0.328 0.000 2.138 170 K HA 0.628 4.948 4.320 -0.000 0.000 0.263 170 K C -0.557 176.127 176.600 0.140 0.000 0.965 170 K CA -0.732 55.674 56.287 0.199 0.000 0.868 170 K CB 1.113 33.688 32.500 0.124 0.000 1.083 170 K HN 0.185 nan 8.250 nan 0.000 0.443 171 L N 3.064 124.333 121.223 0.077 0.000 2.445 171 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 171 L C -1.523 175.341 176.870 -0.010 0.000 0.974 171 L CA -0.747 54.099 54.840 0.009 0.000 0.822 171 L CB 1.806 43.868 42.059 0.006 0.000 1.339 171 L HN 0.701 nan 8.230 nan 0.000 0.409 172 R N 3.828 124.312 120.500 -0.027 0.000 2.621 172 R HA 0.509 4.849 4.340 -0.000 0.000 0.284 172 R C -1.555 174.741 176.300 -0.007 0.000 0.998 172 R CA -0.858 55.240 56.100 -0.003 0.000 0.895 172 R CB 2.230 32.527 30.300 -0.005 0.000 1.195 172 R HN 0.517 nan 8.270 nan 0.000 0.450 173 L N 4.942 126.200 121.223 0.059 0.000 2.289 173 L HA 0.563 4.903 4.340 -0.000 0.000 0.285 173 L C 0.048 177.018 176.870 0.168 0.000 1.049 173 L CA -0.189 54.666 54.840 0.025 0.000 0.804 173 L CB 0.636 42.733 42.059 0.064 0.000 1.195 173 L HN 0.706 nan 8.230 nan 0.000 0.428 174 I N 0.008 120.574 120.570 -0.006 0.000 3.516 174 I HA 0.608 4.778 4.170 -0.000 0.000 0.302 174 I C -1.000 175.002 176.117 -0.191 0.000 1.143 174 I CA -0.922 60.379 61.300 0.001 0.000 1.003 174 I CB 1.767 39.692 38.000 -0.125 0.000 1.347 174 I HN 0.498 nan 8.210 nan 0.000 0.486 175 D N 1.656 121.972 120.400 -0.141 0.000 3.845 175 D HA -0.205 4.435 4.640 -0.000 0.000 0.227 175 D C -1.218 174.856 176.300 -0.377 0.000 1.092 175 D CA 1.115 55.022 54.000 -0.155 0.000 1.148 175 D CB -0.565 40.140 40.800 -0.159 0.000 0.803 175 D HN 0.630 nan 8.370 nan 0.000 0.395 176 W N 0.755 121.955 121.300 -0.168 0.000 3.194 176 W HA 0.429 5.089 4.660 -0.000 0.000 0.408 176 W C 2.018 178.405 176.519 -0.221 0.000 1.072 176 W CA -0.093 57.096 57.345 -0.261 0.000 1.953 176 W CB 0.171 29.533 29.460 -0.162 0.000 1.091 176 W HN 0.478 nan 8.180 nan 0.000 0.699 177 G N 0.097 108.877 108.800 -0.033 0.000 2.586 177 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 177 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 177 G C 1.177 176.018 174.900 -0.098 0.000 1.128 177 G CA 0.680 45.755 45.100 -0.041 0.000 0.774 177 G HN 0.328 nan 8.290 nan 0.000 0.543 178 L N -0.633 120.486 121.223 -0.174 0.000 2.749 178 L HA 0.371 4.710 4.340 -0.000 0.000 0.242 178 L C 1.713 178.487 176.870 -0.160 0.000 1.103 178 L CA -0.189 54.562 54.840 -0.149 0.000 0.906 178 L CB 0.160 42.129 42.059 -0.151 0.000 1.228 178 L HN 0.191 nan 8.230 nan 0.000 0.517 179 A N 1.142 123.828 122.820 -0.224 0.000 2.547 179 A HA 0.204 4.524 4.320 -0.000 0.000 0.233 179 A C -0.011 177.518 177.584 -0.092 0.000 1.067 179 A CA 0.629 52.605 52.037 -0.101 0.000 0.763 179 A CB 0.347 19.453 19.000 0.178 0.000 1.007 179 A HN 0.318 nan 8.150 nan 0.000 0.506 180 E N 0.020 120.171 120.200 -0.081 0.000 2.430 180 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 180 E C -1.627 174.925 176.600 -0.079 0.000 1.003 180 E CA -0.647 55.709 56.400 -0.072 0.000 0.801 180 E CB 0.574 30.294 29.700 0.033 0.000 1.313 180 E HN 0.370 nan 8.360 nan 0.000 0.459 181 F N 1.779 121.822 119.950 0.155 0.000 2.399 181 F HA 0.316 4.843 4.527 -0.000 0.000 0.342 181 F C -0.150 175.630 175.800 -0.032 0.000 1.106 181 F CA -0.109 57.956 58.000 0.107 0.000 1.196 181 F CB 0.701 39.802 39.000 0.169 0.000 1.163 181 F HN 0.376 nan 8.300 nan 0.000 0.547 182 Y N 3.968 124.281 120.300 0.021 0.000 2.320 182 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 182 Y C -0.735 174.998 175.900 -0.279 0.000 1.055 182 Y CA -0.723 57.302 58.100 -0.126 0.000 1.143 182 Y CB 0.214 38.486 38.460 -0.313 0.000 1.193 182 Y HN 0.442 nan 8.280 nan 0.000 0.477 183 H N 6.732 125.309 119.070 -0.822 0.000 2.609 183 H HA 0.289 4.845 4.556 -0.000 0.000 0.344 183 H C -2.594 172.173 175.328 -0.935 0.000 1.040 183 H CA -2.141 53.489 56.048 -0.696 0.000 1.216 183 H CB 1.729 31.217 29.762 -0.456 0.000 1.529 183 H HN 0.537 nan 8.280 nan 0.000 0.519 184 P HA -0.018 nan 4.420 nan 0.000 0.264 184 P C 1.080 178.301 177.300 -0.132 0.000 1.183 184 P CA 1.160 64.152 63.100 -0.180 0.000 0.763 184 P CB 0.460 32.181 31.700 0.035 0.000 0.807 185 G N 1.480 110.263 108.800 -0.028 0.000 2.189 185 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 185 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 185 G C 0.341 175.154 174.900 -0.145 0.000 0.975 185 G CA 0.293 45.365 45.100 -0.046 0.000 0.644 185 G HN 0.708 nan 8.290 nan 0.000 0.537 186 K N 1.078 121.325 120.400 -0.256 0.000 2.382 186 K HA 0.325 4.645 4.320 -0.000 0.000 0.275 186 K C -0.009 176.267 176.600 -0.539 0.000 1.009 186 K CA -0.097 55.907 56.287 -0.472 0.000 0.970 186 K CB 0.226 32.283 32.500 -0.738 0.000 0.934 186 K HN 0.345 nan 8.250 nan 0.000 0.479 187 E N 3.093 122.998 120.200 -0.492 0.000 2.081 187 E HA 0.108 4.458 4.350 -0.000 0.000 0.281 187 E C -0.989 175.303 176.600 -0.512 0.000 0.986 187 E CA -0.371 55.804 56.400 -0.374 0.000 0.796 187 E CB 0.631 30.201 29.700 -0.217 0.000 1.085 187 E HN 0.393 nan 8.360 nan 0.000 0.398 188 Y N 1.437 121.528 120.300 -0.348 0.000 2.534 188 Y HA 0.164 4.714 4.550 -0.000 0.000 0.338 188 Y C 0.792 176.602 175.900 -0.151 0.000 1.279 188 Y CA -0.649 57.246 58.100 -0.342 0.000 1.436 188 Y CB 0.645 38.632 38.460 -0.789 0.000 1.573 188 Y HN 0.426 nan 8.280 nan 0.000 0.567 189 N N -0.358 118.473 118.700 0.218 0.000 2.430 189 N HA 0.336 5.076 4.740 -0.000 0.000 0.292 189 N C 0.047 175.757 175.510 0.333 0.000 1.051 189 N CA -0.392 52.781 53.050 0.205 0.000 0.917 189 N CB 1.352 39.936 38.487 0.161 0.000 1.164 189 N HN 0.494 nan 8.380 nan 0.000 0.484 190 V N 1.111 121.166 119.914 0.235 0.000 3.649 190 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 190 V C 0.706 176.849 176.094 0.081 0.000 1.281 190 V CA 0.250 62.663 62.300 0.188 0.000 1.143 190 V CB -0.755 31.142 31.823 0.123 0.000 0.892 190 V HN 0.556 nan 8.190 nan 0.000 0.441 191 R N 1.584 122.132 120.500 0.080 0.000 3.657 191 R HA 0.551 4.891 4.340 -0.000 0.000 0.220 191 R C -0.345 175.981 176.300 0.043 0.000 1.548 191 R CA 0.101 56.225 56.100 0.040 0.000 1.465 191 R CB 0.674 30.998 30.300 0.040 0.000 1.330 191 R HN 0.617 nan 8.270 nan 0.000 0.707 192 V N -2.330 117.593 119.914 0.015 0.000 3.084 192 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 192 V C 0.586 176.659 176.094 -0.034 0.000 1.311 192 V CA -0.924 61.374 62.300 -0.003 0.000 1.062 192 V CB 0.942 32.755 31.823 -0.017 0.000 1.113 192 V HN 0.550 nan 8.190 nan 0.000 0.468 193 A N 0.250 123.043 122.820 -0.046 0.000 6.182 193 A HA -0.040 4.280 4.320 -0.000 0.000 0.285 193 A C 0.309 177.873 177.584 -0.034 0.000 1.979 193 A CA 1.006 53.021 52.037 -0.036 0.000 0.740 193 A CB -2.252 16.748 19.000 0.000 0.000 1.172 193 A HN 2.113 nan 8.150 nan 0.000 0.388 194 S N -0.312 115.385 115.700 -0.005 0.000 2.500 194 S HA 0.577 5.047 4.470 -0.000 0.000 0.301 194 S C 1.189 175.812 174.600 0.038 0.000 1.092 194 S CA -0.115 58.070 58.200 -0.024 0.000 1.030 194 S CB 1.755 64.912 63.200 -0.072 0.000 1.031 194 S HN 0.808 nan 8.310 nan 0.000 0.483 195 R N 1.129 121.550 120.500 -0.133 0.000 2.344 195 R HA -0.288 4.052 4.340 -0.000 0.000 0.216 195 R C 1.312 177.609 176.300 -0.005 0.000 1.089 195 R CA 2.652 58.634 56.100 -0.196 0.000 0.804 195 R CB -1.159 28.821 30.300 -0.532 0.000 0.929 195 R HN 0.847 nan 8.270 nan 0.000 0.393 196 Y N -1.176 119.256 120.300 0.220 0.000 2.181 196 Y HA -0.284 4.266 4.550 -0.000 0.000 0.279 196 Y C 2.046 178.025 175.900 0.132 0.000 1.228 196 Y CA 1.371 59.553 58.100 0.136 0.000 1.164 196 Y CB -0.446 38.022 38.460 0.012 0.000 0.959 196 Y HN 0.236 nan 8.280 nan 0.000 0.521 197 F N -0.316 119.803 119.950 0.281 0.000 2.639 197 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 197 F C 0.588 176.567 175.800 0.298 0.000 1.097 197 F CA -0.606 57.569 58.000 0.291 0.000 1.294 197 F CB 0.104 39.212 39.000 0.180 0.000 1.027 197 F HN -0.268 nan 8.300 nan 0.000 0.550 198 K N 1.304 121.915 120.400 0.353 0.000 2.326 198 K HA 0.336 4.656 4.320 -0.000 0.000 0.275 198 K C 0.707 177.351 176.600 0.073 0.000 1.018 198 K CA -0.201 56.169 56.287 0.139 0.000 0.962 198 K CB 0.802 33.317 32.500 0.025 0.000 0.953 198 K HN 0.195 nan 8.250 nan 0.000 0.475 199 G N 2.421 111.076 108.800 -0.243 0.000 2.528 199 G HA2 0.160 4.120 3.960 -0.000 0.000 0.289 199 G HA3 0.160 4.120 3.960 -0.000 0.000 0.289 199 G C -1.863 172.569 174.900 -0.780 0.000 1.192 199 G CA -1.430 43.049 45.100 -1.036 0.000 0.921 199 G HN 0.308 nan 8.290 nan 0.000 0.512 200 P HA -0.147 nan 4.420 nan 0.000 0.216 200 P C 1.951 179.114 177.300 -0.228 0.000 1.153 200 P CA 1.604 64.395 63.100 -0.515 0.000 0.858 200 P CB 0.185 31.549 31.700 -0.560 0.000 0.789 201 E N 0.580 120.664 120.200 -0.193 0.000 2.097 201 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 201 E C 1.835 178.408 176.600 -0.046 0.000 1.000 201 E CA 1.519 57.901 56.400 -0.030 0.000 0.804 201 E CB -1.516 28.120 29.700 -0.106 0.000 0.740 201 E HN 0.297 nan 8.360 nan 0.000 0.454 202 L N 0.273 121.417 121.223 -0.132 0.000 2.217 202 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 202 L C 2.646 179.497 176.870 -0.030 0.000 1.107 202 L CA 0.576 55.373 54.840 -0.071 0.000 0.783 202 L CB -0.409 41.570 42.059 -0.135 0.000 0.919 202 L HN 0.039 nan 8.230 nan 0.000 0.442 203 L N -0.172 121.019 121.223 -0.053 0.000 2.492 203 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 203 L C 1.473 178.363 176.870 0.033 0.000 1.132 203 L CA 0.163 54.997 54.840 -0.009 0.000 0.850 203 L CB -0.046 41.995 42.059 -0.031 0.000 0.966 203 L HN 0.220 nan 8.230 nan 0.000 0.454 204 V N -5.765 114.174 119.914 0.042 0.000 3.159 204 V HA 0.271 4.391 4.120 -0.000 0.000 0.333 204 V C 0.175 176.301 176.094 0.053 0.000 1.424 204 V CA -0.566 61.772 62.300 0.063 0.000 1.125 204 V CB -0.020 31.868 31.823 0.109 0.000 1.075 204 V HN 0.281 nan 8.190 nan 0.000 0.482 205 D N 1.238 121.668 120.400 0.050 0.000 2.705 205 D HA -0.181 4.459 4.640 -0.000 0.000 0.240 205 D C -0.134 176.191 176.300 0.041 0.000 1.137 205 D CA 0.891 54.921 54.000 0.049 0.000 0.677 205 D CB -0.334 40.490 40.800 0.041 0.000 1.049 205 D HN 0.615 nan 8.370 nan 0.000 0.427 206 L N 1.505 122.755 121.223 0.046 0.000 2.353 206 L HA 0.142 4.482 4.340 -0.000 0.000 0.269 206 L C 1.687 178.585 176.870 0.046 0.000 1.085 206 L CA -0.422 54.423 54.840 0.007 0.000 0.938 206 L CB 0.481 42.510 42.059 -0.050 0.000 1.312 206 L HN 0.010 nan 8.230 nan 0.000 0.429 207 Q N 0.539 120.358 119.800 0.032 0.000 2.170 207 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 207 Q C 0.081 176.009 176.000 -0.120 0.000 0.976 207 Q CA 1.457 57.264 55.803 0.007 0.000 0.858 207 Q CB -0.004 28.716 28.738 -0.029 0.000 0.907 207 Q HN 0.761 nan 8.270 nan 0.000 0.433 208 D N 0.744 121.092 120.400 -0.087 0.000 2.671 208 D HA -0.034 4.606 4.640 -0.000 0.000 0.228 208 D C -0.205 176.079 176.300 -0.026 0.000 1.102 208 D CA -0.167 53.790 54.000 -0.072 0.000 1.044 208 D CB -0.860 39.925 40.800 -0.026 0.000 1.113 208 D HN 0.201 nan 8.370 nan 0.000 0.480 209 Y N -0.270 120.070 120.300 0.067 0.000 2.356 209 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 209 Y C 0.311 176.157 175.900 -0.090 0.000 1.343 209 Y CA -1.258 56.755 58.100 -0.145 0.000 1.570 209 Y CB 0.355 38.689 38.460 -0.210 0.000 1.558 209 Y HN 0.159 nan 8.280 nan 0.000 0.557 210 D N -2.800 117.629 120.400 0.048 0.000 3.158 210 D HA 0.175 4.815 4.640 -0.000 0.000 0.314 210 D C 0.419 176.451 176.300 -0.446 0.000 1.308 210 D CA -0.630 53.142 54.000 -0.380 0.000 1.001 210 D CB -0.126 40.319 40.800 -0.592 0.000 1.389 210 D HN 0.341 nan 8.370 nan 0.000 0.595 211 Y N 0.637 120.711 120.300 -0.375 0.000 2.114 211 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 211 Y C 2.853 178.597 175.900 -0.259 0.000 1.165 211 Y CA 1.907 59.708 58.100 -0.500 0.000 1.148 211 Y CB -1.346 36.561 38.460 -0.921 0.000 0.972 211 Y HN 0.461 nan 8.280 nan 0.000 0.504 212 S N 0.443 116.130 115.700 -0.021 0.000 2.465 212 S HA -0.380 4.090 4.470 -0.000 0.000 0.263 212 S C 1.990 176.638 174.600 0.080 0.000 1.135 212 S CA 1.797 60.043 58.200 0.077 0.000 1.118 212 S CB -1.382 61.907 63.200 0.150 0.000 0.994 212 S HN 0.470 nan 8.310 nan 0.000 0.455 213 L N 2.422 123.635 121.223 -0.017 0.000 2.042 213 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 213 L C 1.876 178.792 176.870 0.076 0.000 1.076 213 L CA 2.408 57.217 54.840 -0.052 0.000 0.749 213 L CB -0.919 40.974 42.059 -0.277 0.000 0.893 213 L HN 0.150 nan 8.230 nan 0.000 0.432 214 D N -0.841 119.622 120.400 0.105 0.000 2.178 214 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 214 D C 2.182 178.577 176.300 0.158 0.000 0.980 214 D CA 1.192 55.280 54.000 0.147 0.000 0.842 214 D CB -0.087 40.860 40.800 0.246 0.000 0.948 214 D HN 0.316 nan 8.370 nan 0.000 0.472 215 M N -0.435 119.273 119.600 0.181 0.000 2.117 215 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 215 M C 2.036 178.430 176.300 0.156 0.000 1.065 215 M CA 0.792 56.178 55.300 0.144 0.000 1.114 215 M CB -1.326 31.355 32.600 0.134 0.000 1.361 215 M HN 0.319 nan 8.290 nan 0.000 0.408 216 W N 0.987 122.303 121.300 0.027 0.000 2.358 216 W HA -0.181 4.478 4.660 -0.000 0.000 0.303 216 W C 1.973 178.547 176.519 0.091 0.000 1.208 216 W CA 1.900 59.271 57.345 0.043 0.000 1.274 216 W CB -0.457 29.026 29.460 0.040 0.000 1.138 216 W HN 0.233 nan 8.180 nan 0.000 0.515 217 S N 1.536 117.418 115.700 0.304 0.000 2.359 217 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 217 S C 1.761 176.443 174.600 0.137 0.000 1.035 217 S CA 1.613 59.977 58.200 0.273 0.000 1.018 217 S CB -1.115 62.207 63.200 0.203 0.000 0.876 217 S HN 0.270 nan 8.310 nan 0.000 0.448 218 L N 2.368 123.619 121.223 0.047 0.000 2.081 218 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 218 L C 2.154 178.996 176.870 -0.047 0.000 1.080 218 L CA 2.035 56.873 54.840 -0.003 0.000 0.754 218 L CB -1.432 40.610 42.059 -0.028 0.000 0.893 218 L HN 0.297 nan 8.230 nan 0.000 0.433 219 G N -0.998 107.722 108.800 -0.134 0.000 2.639 219 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.216 219 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.216 219 G C 1.612 176.322 174.900 -0.316 0.000 1.267 219 G CA 1.302 46.224 45.100 -0.297 0.000 0.801 219 G HN 0.556 nan 8.290 nan 0.000 0.592 220 C N 0.264 119.352 119.300 -0.354 0.000 2.349 220 C HA -0.222 4.238 4.460 -0.000 0.000 0.274 220 C C 2.819 177.671 174.990 -0.230 0.000 1.178 220 C CA 1.642 60.467 59.018 -0.322 0.000 1.769 220 C CB -1.230 26.362 27.740 -0.247 0.000 2.047 220 C HN 0.624 nan 8.230 nan 0.000 0.448 221 M N 0.069 119.693 119.600 0.040 0.000 2.088 221 M HA -0.247 4.233 4.480 -0.000 0.000 0.256 221 M C 2.031 178.309 176.300 -0.037 0.000 1.071 221 M CA 2.463 57.831 55.300 0.113 0.000 1.097 221 M CB -0.513 32.182 32.600 0.158 0.000 1.315 221 M HN 0.397 nan 8.290 nan 0.000 0.406 222 F N 0.834 120.649 119.950 -0.225 0.000 2.084 222 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 222 F C 2.268 177.799 175.800 -0.448 0.000 1.111 222 F CA 1.502 59.326 58.000 -0.294 0.000 1.224 222 F CB -1.199 37.642 39.000 -0.266 0.000 0.991 222 F HN 0.256 nan 8.300 nan 0.000 0.471 223 A N 0.603 122.969 122.820 -0.757 0.000 1.884 223 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 223 A C 2.498 179.498 177.584 -0.974 0.000 1.197 223 A CA 2.250 53.644 52.037 -1.072 0.000 0.637 223 A CB -1.902 16.369 19.000 -1.215 0.000 0.827 223 A HN 0.555 nan 8.150 nan 0.000 0.450 224 G N -1.638 106.729 108.800 -0.721 0.000 2.471 224 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 224 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 224 G C 1.545 176.257 174.900 -0.313 0.000 1.125 224 G CA 1.051 45.882 45.100 -0.449 0.000 0.775 224 G HN 0.500 nan 8.290 nan 0.000 0.548 225 M N 0.376 119.749 119.600 -0.379 0.000 2.248 225 M HA 0.159 4.639 4.480 -0.000 0.000 0.265 225 M C 2.547 178.610 176.300 -0.394 0.000 1.079 225 M CA 0.954 56.081 55.300 -0.288 0.000 1.150 225 M CB -0.235 32.190 32.600 -0.291 0.000 1.366 225 M HN 0.388 nan 8.290 nan 0.000 0.433 226 I N -2.422 117.732 120.570 -0.694 0.000 2.394 226 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 226 I C 1.449 177.197 176.117 -0.616 0.000 1.136 226 I CA 1.599 62.449 61.300 -0.749 0.000 1.425 226 I CB -0.474 36.819 38.000 -1.179 0.000 1.079 226 I HN 0.081 nan 8.210 nan 0.000 0.425 227 F N 1.782 121.469 119.950 -0.438 0.000 2.754 227 F HA 0.325 4.852 4.527 -0.000 0.000 0.297 227 F C 0.733 176.423 175.800 -0.183 0.000 1.122 227 F CA -0.291 57.533 58.000 -0.294 0.000 1.400 227 F CB -0.204 38.562 39.000 -0.389 0.000 1.117 227 F HN 0.052 nan 8.300 nan 0.000 0.587 228 R N 1.103 121.579 120.500 -0.040 0.000 2.994 228 R HA -0.221 4.119 4.340 -0.000 0.000 0.267 228 R C 0.103 176.407 176.300 0.008 0.000 0.914 228 R CA 0.441 56.536 56.100 -0.007 0.000 0.668 228 R CB -1.744 28.565 30.300 0.015 0.000 1.524 228 R HN 0.323 nan 8.270 nan 0.000 0.478 229 K N 1.350 121.741 120.400 -0.015 0.000 3.481 229 K HA 0.026 4.346 4.320 -0.000 0.000 0.166 229 K C -0.342 176.230 176.600 -0.046 0.000 1.032 229 K CA -0.269 56.005 56.287 -0.022 0.000 0.776 229 K CB 0.543 33.053 32.500 0.017 0.000 0.797 229 K HN 0.302 nan 8.250 nan 0.000 0.516 230 E N 1.020 121.201 120.200 -0.032 0.000 2.313 230 E HA 0.309 4.659 4.350 -0.000 0.000 0.276 230 E C -2.443 174.086 176.600 -0.119 0.000 1.031 230 E CA -1.995 54.382 56.400 -0.038 0.000 0.857 230 E CB 0.567 30.337 29.700 0.117 0.000 1.040 230 E HN 0.103 nan 8.360 nan 0.000 0.408 231 P HA 0.093 nan 4.420 nan 0.000 0.277 231 P C -0.056 177.128 177.300 -0.194 0.000 1.240 231 P CA -0.496 62.450 63.100 -0.256 0.000 0.798 231 P CB 0.401 31.782 31.700 -0.532 0.000 0.979 232 F N 1.586 121.265 119.950 -0.451 0.000 2.074 232 F HA 0.105 4.632 4.527 -0.000 0.000 0.293 232 F C 0.532 176.043 175.800 -0.482 0.000 1.116 232 F CA 0.992 58.641 58.000 -0.585 0.000 1.212 232 F CB -0.350 38.131 39.000 -0.865 0.000 0.998 232 F HN 0.112 nan 8.300 nan 0.000 0.471 233 F N 0.310 120.196 119.950 -0.107 0.000 2.371 233 F HA 0.199 4.726 4.527 -0.000 0.000 0.363 233 F C -0.619 175.243 175.800 0.103 0.000 1.122 233 F CA -0.918 57.040 58.000 -0.071 0.000 1.129 233 F CB -0.086 38.938 39.000 0.040 0.000 1.173 233 F HN -0.114 nan 8.300 nan 0.000 0.489 234 Y N 3.304 123.666 120.300 0.104 0.000 2.958 234 Y HA 0.579 5.129 4.550 -0.000 0.000 0.336 234 Y C 0.427 176.490 175.900 0.271 0.000 1.160 234 Y CA -1.149 57.003 58.100 0.086 0.000 1.292 234 Y CB 0.248 38.665 38.460 -0.072 0.000 1.306 234 Y HN 0.619 nan 8.280 nan 0.000 0.547 235 G N 2.877 111.881 108.800 0.340 0.000 2.444 235 G HA2 0.087 4.047 3.960 -0.000 0.000 0.268 235 G HA3 0.087 4.047 3.960 -0.000 0.000 0.268 235 G C 0.562 175.498 174.900 0.059 0.000 1.203 235 G CA -0.268 44.937 45.100 0.174 0.000 0.835 235 G HN 0.813 nan 8.290 nan 0.000 0.543 236 H N -0.081 118.933 119.070 -0.093 0.000 2.595 236 H HA 0.144 4.700 4.556 -0.000 0.000 0.265 236 H C -0.271 175.004 175.328 -0.087 0.000 0.953 236 H CA 0.624 56.593 56.048 -0.132 0.000 1.197 236 H CB 0.659 30.363 29.762 -0.096 0.000 1.438 236 H HN 0.536 nan 8.280 nan 0.000 0.531 237 D N -0.655 119.508 120.400 -0.395 0.000 2.654 237 D HA 0.104 4.744 4.640 -0.000 0.000 0.231 237 D C -0.026 176.147 176.300 -0.212 0.000 1.239 237 D CA -0.628 53.138 54.000 -0.390 0.000 0.790 237 D CB 0.693 41.114 40.800 -0.632 0.000 1.480 237 D HN -0.049 nan 8.370 nan 0.000 0.442 238 N N -0.072 118.523 118.700 -0.174 0.000 2.049 238 N HA -0.318 4.422 4.740 -0.000 0.000 0.198 238 N C 0.980 176.497 175.510 0.012 0.000 1.030 238 N CA 1.391 54.386 53.050 -0.092 0.000 0.870 238 N CB -0.324 38.093 38.487 -0.117 0.000 1.045 238 N HN 0.452 nan 8.380 nan 0.000 0.434 239 H N 0.644 119.662 119.070 -0.087 0.000 2.267 239 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 239 H C 1.750 177.061 175.328 -0.028 0.000 1.080 239 H CA 1.287 57.305 56.048 -0.050 0.000 1.278 239 H CB -0.810 28.924 29.762 -0.046 0.000 1.365 239 H HN 0.260 nan 8.280 nan 0.000 0.489 240 D N 0.111 120.568 120.400 0.094 0.000 2.158 240 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 240 D C 2.302 178.661 176.300 0.099 0.000 0.995 240 D CA 1.406 55.475 54.000 0.116 0.000 0.846 240 D CB -0.040 40.867 40.800 0.179 0.000 0.941 240 D HN 0.245 nan 8.370 nan 0.000 0.456 241 Q N -0.311 119.529 119.800 0.065 0.000 2.045 241 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 241 Q C 2.096 178.112 176.000 0.027 0.000 0.991 241 Q CA 1.430 57.277 55.803 0.074 0.000 0.851 241 Q CB -0.722 28.049 28.738 0.056 0.000 0.911 241 Q HN 0.404 nan 8.270 nan 0.000 0.418 242 L N -0.551 120.684 121.223 0.020 0.000 2.042 242 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 242 L C 2.201 179.077 176.870 0.011 0.000 1.076 242 L CA 1.578 56.418 54.840 0.000 0.000 0.749 242 L CB -0.862 41.207 42.059 0.016 0.000 0.893 242 L HN 0.205 nan 8.230 nan 0.000 0.432 243 V N -0.419 119.516 119.914 0.036 0.000 2.255 243 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 243 V C 2.714 178.810 176.094 0.004 0.000 1.051 243 V CA 2.062 64.389 62.300 0.045 0.000 1.018 243 V CB -0.502 31.367 31.823 0.077 0.000 0.641 243 V HN 0.416 nan 8.190 nan 0.000 0.445 244 K N -0.268 120.146 120.400 0.024 0.000 2.209 244 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 244 K C 1.720 178.302 176.600 -0.031 0.000 1.048 244 K CA 1.333 57.642 56.287 0.036 0.000 0.940 244 K CB -0.452 32.132 32.500 0.141 0.000 0.729 244 K HN 0.488 nan 8.250 nan 0.000 0.451 245 I N -0.334 120.122 120.570 -0.191 0.000 2.286 245 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 245 I C 2.161 178.210 176.117 -0.113 0.000 1.104 245 I CA 1.001 62.024 61.300 -0.462 0.000 1.397 245 I CB -0.418 37.317 38.000 -0.443 0.000 1.072 245 I HN 0.091 nan 8.210 nan 0.000 0.417 246 A N 1.309 124.134 122.820 0.008 0.000 1.873 246 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 246 A C 2.139 179.716 177.584 -0.012 0.000 1.193 246 A CA 1.834 53.935 52.037 0.106 0.000 0.629 246 A CB -0.639 18.429 19.000 0.114 0.000 0.826 246 A HN 0.360 nan 8.150 nan 0.000 0.447 247 K N -0.706 119.579 120.400 -0.192 0.000 2.633 247 K HA 0.080 4.399 4.320 -0.000 0.000 0.193 247 K C 0.866 177.393 176.600 -0.122 0.000 1.033 247 K CA 0.786 56.872 56.287 -0.335 0.000 0.980 247 K CB -0.049 32.177 32.500 -0.457 0.000 0.800 247 K HN 0.427 nan 8.250 nan 0.000 0.493 248 V N -1.134 118.765 119.914 -0.025 0.000 3.159 248 V HA -0.028 4.092 4.120 -0.000 0.000 0.234 248 V C 1.153 177.208 176.094 -0.066 0.000 1.313 248 V CA 0.190 62.491 62.300 0.002 0.000 1.271 248 V CB 0.136 32.089 31.823 0.216 0.000 1.053 248 V HN 0.060 nan 8.190 nan 0.000 0.476 249 L N 1.287 122.508 121.223 -0.003 0.000 2.509 249 L HA 0.571 4.911 4.340 -0.000 0.000 0.222 249 L C 1.158 178.093 176.870 0.108 0.000 1.123 249 L CA 1.270 56.099 54.840 -0.019 0.000 0.856 249 L CB -0.750 41.176 42.059 -0.221 0.000 0.985 249 L HN 0.513 nan 8.230 nan 0.000 0.456 250 G N -0.749 108.125 108.800 0.122 0.000 2.854 250 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 250 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 250 G C 0.900 175.936 174.900 0.227 0.000 1.202 250 G CA 0.189 45.380 45.100 0.152 0.000 0.878 250 G HN 0.297 nan 8.290 nan 0.000 0.583 251 T N -1.614 113.047 114.554 0.180 0.000 2.849 251 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 251 T C 1.528 176.259 174.700 0.052 0.000 1.066 251 T CA 1.990 64.154 62.100 0.106 0.000 1.130 251 T CB -0.086 68.835 68.868 0.088 0.000 0.864 251 T HN 0.593 nan 8.240 nan 0.000 0.481 252 D N 1.318 121.762 120.400 0.074 0.000 2.354 252 D HA -0.027 4.612 4.640 -0.000 0.000 0.216 252 D C 2.032 178.373 176.300 0.067 0.000 0.970 252 D CA 1.197 55.230 54.000 0.055 0.000 0.905 252 D CB -0.238 40.595 40.800 0.055 0.000 0.903 252 D HN 0.678 nan 8.370 nan 0.000 0.508 253 G N 0.592 109.458 108.800 0.110 0.000 2.559 253 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.209 253 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.209 253 G C 1.488 176.296 174.900 -0.153 0.000 1.151 253 G CA -0.192 44.993 45.100 0.143 0.000 0.824 253 G HN 0.169 nan 8.290 nan 0.000 0.543 254 L N 1.392 122.305 121.223 -0.516 0.000 2.189 254 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 254 L C 1.977 178.704 176.870 -0.238 0.000 1.097 254 L CA 1.707 56.034 54.840 -0.854 0.000 0.764 254 L CB -0.562 41.172 42.059 -0.543 0.000 0.900 254 L HN 0.172 nan 8.230 nan 0.000 0.436 255 N N -1.087 117.549 118.700 -0.106 0.000 2.220 255 N HA -0.080 4.660 4.740 -0.000 0.000 0.182 255 N C 1.778 177.290 175.510 0.002 0.000 1.023 255 N CA 1.454 54.485 53.050 -0.033 0.000 0.856 255 N CB 0.075 38.549 38.487 -0.022 0.000 0.997 255 N HN 0.273 nan 8.380 nan 0.000 0.429 256 V N 1.535 121.463 119.914 0.023 0.000 2.282 256 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 256 V C 2.148 178.283 176.094 0.069 0.000 1.057 256 V CA 1.693 64.017 62.300 0.040 0.000 1.032 256 V CB -0.829 31.035 31.823 0.067 0.000 0.645 256 V HN 0.329 nan 8.190 nan 0.000 0.447 257 Y N 0.542 120.824 120.300 -0.029 0.000 2.070 257 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 257 Y C 2.283 178.229 175.900 0.077 0.000 1.148 257 Y CA 1.773 59.898 58.100 0.042 0.000 1.125 257 Y CB -0.505 37.941 38.460 -0.023 0.000 0.975 257 Y HN 0.124 nan 8.280 nan 0.000 0.492 258 L N 0.192 121.397 121.223 -0.030 0.000 2.043 258 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 258 L C 2.029 178.833 176.870 -0.110 0.000 1.075 258 L CA 2.152 56.917 54.840 -0.125 0.000 0.752 258 L CB -0.717 41.324 42.059 -0.029 0.000 0.891 258 L HN 0.387 nan 8.230 nan 0.000 0.432 259 N N -0.289 118.364 118.700 -0.078 0.000 2.135 259 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 259 N C 1.797 177.225 175.510 -0.136 0.000 1.027 259 N CA 0.857 53.858 53.050 -0.081 0.000 0.849 259 N CB -0.061 38.393 38.487 -0.056 0.000 1.002 259 N HN 0.201 nan 8.380 nan 0.000 0.425 260 K N 0.475 120.758 120.400 -0.195 0.000 2.089 260 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 260 K C 0.479 176.767 176.600 -0.520 0.000 1.048 260 K CA 1.478 57.542 56.287 -0.371 0.000 0.926 260 K CB -0.115 32.089 32.500 -0.493 0.000 0.714 260 K HN 0.360 nan 8.250 nan 0.000 0.448 261 Y N 0.375 120.556 120.300 -0.198 0.000 2.532 261 Y HA 0.228 4.778 4.550 -0.000 0.000 0.283 261 Y C -0.056 175.767 175.900 -0.128 0.000 1.181 261 Y CA -0.327 57.672 58.100 -0.169 0.000 1.256 261 Y CB 0.391 38.698 38.460 -0.255 0.000 1.112 261 Y HN 0.046 nan 8.280 nan 0.000 0.521 262 R N -0.786 119.695 120.500 -0.033 0.000 3.722 262 R HA -0.209 4.131 4.340 -0.000 0.000 0.284 262 R C -0.577 175.713 176.300 -0.017 0.000 1.165 262 R CA 0.457 56.541 56.100 -0.026 0.000 0.779 262 R CB -2.294 27.998 30.300 -0.014 0.000 1.179 262 R HN 0.180 nan 8.270 nan 0.000 0.491 263 I N 1.365 121.916 120.570 -0.031 0.000 2.581 263 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 263 I C 0.861 176.962 176.117 -0.026 0.000 1.047 263 I CA -0.169 61.113 61.300 -0.030 0.000 1.374 263 I CB 0.887 38.853 38.000 -0.058 0.000 1.423 263 I HN 0.129 nan 8.210 nan 0.000 0.549 264 E N 4.308 124.499 120.200 -0.014 0.000 2.191 264 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 264 E C -1.122 175.472 176.600 -0.009 0.000 0.881 264 E CA -1.025 55.367 56.400 -0.013 0.000 0.757 264 E CB 2.329 32.022 29.700 -0.012 0.000 1.147 264 E HN 0.211 nan 8.360 nan 0.000 0.414 265 L N 3.267 124.481 121.223 -0.015 0.000 2.453 265 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 265 L C -0.038 176.816 176.870 -0.027 0.000 1.182 265 L CA 0.385 55.212 54.840 -0.023 0.000 0.858 265 L CB 0.101 42.139 42.059 -0.036 0.000 1.120 265 L HN 0.427 nan 8.230 nan 0.000 0.474 266 D N 5.325 125.709 120.400 -0.027 0.000 2.443 266 D HA 0.138 4.778 4.640 -0.000 0.000 0.239 266 D C -2.105 174.169 176.300 -0.043 0.000 1.136 266 D CA -0.686 53.303 54.000 -0.018 0.000 0.879 266 D CB 0.068 40.870 40.800 0.003 0.000 1.195 266 D HN 0.333 nan 8.370 nan 0.000 0.443 267 P HA -0.024 nan 4.420 nan 0.000 0.274 267 P C 0.446 177.715 177.300 -0.052 0.000 1.264 267 P CA -0.032 63.047 63.100 -0.035 0.000 0.795 267 P CB 0.508 32.196 31.700 -0.020 0.000 1.064 268 Q N -1.563 118.206 119.800 -0.053 0.000 4.017 268 Q HA -0.292 4.048 4.340 -0.000 0.000 0.228 268 Q C 1.132 177.054 176.000 -0.130 0.000 2.648 268 Q CA 1.374 57.140 55.803 -0.062 0.000 0.295 268 Q CB -1.957 26.759 28.738 -0.037 0.000 0.191 268 Q HN 0.253 nan 8.270 nan 0.000 0.523 269 L N 1.905 122.988 121.223 -0.233 0.000 2.093 269 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 269 L C 2.200 178.975 176.870 -0.159 0.000 1.085 269 L CA 2.814 57.439 54.840 -0.358 0.000 0.755 269 L CB -0.508 41.265 42.059 -0.477 0.000 0.904 269 L HN 0.532 nan 8.230 nan 0.000 0.435 270 E N -0.338 119.799 120.200 -0.106 0.000 2.023 270 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 270 E C 2.065 178.636 176.600 -0.049 0.000 1.003 270 E CA 1.421 57.784 56.400 -0.062 0.000 0.809 270 E CB -0.285 29.387 29.700 -0.047 0.000 0.755 270 E HN 0.591 nan 8.360 nan 0.000 0.449 271 A N 0.952 123.742 122.820 -0.049 0.000 1.849 271 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 271 A C 2.146 179.718 177.584 -0.021 0.000 1.225 271 A CA 2.096 54.114 52.037 -0.032 0.000 0.653 271 A CB -1.291 17.694 19.000 -0.027 0.000 0.844 271 A HN 0.344 nan 8.150 nan 0.000 0.453 272 L N -0.607 120.604 121.223 -0.020 0.000 2.113 272 L HA -0.281 4.059 4.340 -0.000 0.000 0.221 272 L C 2.517 179.416 176.870 0.047 0.000 1.084 272 L CA 2.002 56.850 54.840 0.014 0.000 0.787 272 L CB -1.071 40.990 42.059 0.003 0.000 0.893 272 L HN 0.288 nan 8.230 nan 0.000 0.440 273 V N -1.210 118.720 119.914 0.028 0.000 2.222 273 V HA 0.110 4.230 4.120 -0.000 0.000 0.240 273 V C 1.494 177.647 176.094 0.098 0.000 1.040 273 V CA 1.433 63.782 62.300 0.082 0.000 0.988 273 V CB -1.293 30.554 31.823 0.040 0.000 0.633 273 V HN 0.693 nan 8.190 nan 0.000 0.452 274 G N -0.203 108.604 108.800 0.011 0.000 2.698 274 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.225 274 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.225 274 G C -0.502 174.322 174.900 -0.126 0.000 1.345 274 G CA -0.413 44.640 45.100 -0.079 0.000 0.871 274 G HN 0.407 nan 8.290 nan 0.000 0.540 275 R N 0.751 121.099 120.500 -0.253 0.000 2.368 275 R HA 0.605 4.945 4.340 -0.000 0.000 0.302 275 R C -0.618 175.448 176.300 -0.389 0.000 1.002 275 R CA -0.469 55.512 56.100 -0.198 0.000 0.929 275 R CB 1.201 31.423 30.300 -0.129 0.000 1.073 275 R HN 0.697 nan 8.270 nan 0.000 0.464 276 H N -0.252 118.822 119.070 0.008 0.000 3.085 276 H HA 0.203 4.759 4.556 -0.000 0.000 0.356 276 H C -0.641 174.692 175.328 0.009 0.000 1.178 276 H CA -0.463 55.590 56.048 0.008 0.000 1.214 276 H CB 2.074 31.846 29.762 0.017 0.000 1.881 276 H HN 0.518 nan 8.280 nan 0.000 0.538 277 S N 1.348 117.130 115.700 0.137 0.000 2.672 277 S HA 0.383 4.853 4.470 -0.000 0.000 0.276 277 S C 0.535 175.155 174.600 0.034 0.000 1.207 277 S CA -0.970 57.267 58.200 0.062 0.000 1.002 277 S CB 1.796 65.010 63.200 0.023 0.000 0.998 277 S HN 0.571 nan 8.310 nan 0.000 0.542 278 R N 0.650 121.151 120.500 0.002 0.000 2.490 278 R HA 0.261 4.601 4.340 -0.000 0.000 0.278 278 R C -0.916 175.307 176.300 -0.128 0.000 1.069 278 R CA -0.359 55.709 56.100 -0.052 0.000 1.080 278 R CB 0.401 30.674 30.300 -0.046 0.000 1.030 278 R HN 0.215 nan 8.270 nan 0.000 0.491 279 K N 5.092 125.363 120.400 -0.214 0.000 2.263 279 K HA 0.353 4.673 4.320 -0.000 0.000 0.272 279 K C -2.347 173.985 176.600 -0.447 0.000 1.033 279 K CA -2.530 53.577 56.287 -0.299 0.000 0.884 279 K CB 1.719 34.024 32.500 -0.325 0.000 1.107 279 K HN 0.583 nan 8.250 nan 0.000 0.460 280 P HA 0.003 nan 4.420 nan 0.000 0.271 280 P C 0.453 177.535 177.300 -0.363 0.000 1.216 280 P CA -0.142 62.723 63.100 -0.391 0.000 0.771 280 P CB 0.494 32.086 31.700 -0.179 0.000 0.864 281 W N 1.399 122.742 121.300 0.073 0.000 2.313 281 W HA -0.200 4.460 4.660 -0.000 0.000 0.293 281 W C 2.122 178.698 176.519 0.095 0.000 1.216 281 W CA 0.041 57.485 57.345 0.165 0.000 1.223 281 W CB -0.925 28.697 29.460 0.270 0.000 1.138 281 W HN 0.220 nan 8.180 nan 0.000 0.535 282 L N 0.688 122.034 121.223 0.204 0.000 2.265 282 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 282 L C 1.754 178.614 176.870 -0.015 0.000 1.117 282 L CA 1.655 56.577 54.840 0.137 0.000 0.782 282 L CB -1.413 40.700 42.059 0.089 0.000 0.914 282 L HN 0.142 nan 8.230 nan 0.000 0.441 283 K N -0.813 119.461 120.400 -0.210 0.000 2.668 283 K HA -0.049 4.270 4.320 -0.000 0.000 0.204 283 K C 0.618 176.883 176.600 -0.559 0.000 1.016 283 K CA 0.309 56.373 56.287 -0.372 0.000 1.131 283 K CB 0.025 32.246 32.500 -0.465 0.000 0.891 283 K HN 0.178 nan 8.250 nan 0.000 0.499 284 F N -0.657 119.163 119.950 -0.216 0.000 2.798 284 F HA 0.218 4.745 4.527 -0.000 0.000 0.328 284 F C 0.545 176.266 175.800 -0.132 0.000 1.098 284 F CA -0.562 57.216 58.000 -0.371 0.000 1.172 284 F CB 0.319 38.671 39.000 -1.080 0.000 1.072 284 F HN -0.081 nan 8.300 nan 0.000 0.555 285 M N 3.354 123.065 119.600 0.184 0.000 2.266 285 M HA 0.188 4.668 4.480 -0.000 0.000 0.340 285 M C 0.067 176.455 176.300 0.146 0.000 1.486 285 M CA 0.042 55.498 55.300 0.259 0.000 1.209 285 M CB -0.115 32.622 32.600 0.229 0.000 1.714 285 M HN 0.219 nan 8.290 nan 0.000 0.459 286 N N 4.007 122.797 118.700 0.149 0.000 2.604 286 N HA 0.460 5.200 4.740 -0.000 0.000 0.297 286 N C 0.323 175.891 175.510 0.096 0.000 1.266 286 N CA -0.209 52.900 53.050 0.098 0.000 0.961 286 N CB 0.930 39.473 38.487 0.093 0.000 1.166 286 N HN 0.615 nan 8.380 nan 0.000 0.601 287 A N 0.087 122.952 122.820 0.076 0.000 1.872 287 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 287 A C 1.762 179.407 177.584 0.102 0.000 1.187 287 A CA 2.085 54.167 52.037 0.076 0.000 0.614 287 A CB -1.138 17.893 19.000 0.051 0.000 0.826 287 A HN 0.931 nan 8.150 nan 0.000 0.442 288 D N 0.610 121.071 120.400 0.101 0.000 2.117 288 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 288 D C 1.412 177.852 176.300 0.233 0.000 0.982 288 D CA 1.642 55.725 54.000 0.138 0.000 0.828 288 D CB -0.483 40.380 40.800 0.105 0.000 0.967 288 D HN 0.505 nan 8.370 nan 0.000 0.464 289 N N 0.276 119.060 118.700 0.141 0.000 2.494 289 N HA -0.215 4.525 4.740 -0.000 0.000 0.182 289 N C 1.666 177.167 175.510 -0.015 0.000 1.076 289 N CA 0.796 53.865 53.050 0.032 0.000 0.908 289 N CB -0.647 37.862 38.487 0.038 0.000 0.967 289 N HN 0.272 nan 8.380 nan 0.000 0.449 290 Q N 1.336 121.204 119.800 0.113 0.000 2.290 290 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 290 Q C 1.067 177.126 176.000 0.098 0.000 0.991 290 Q CA 2.081 57.945 55.803 0.101 0.000 0.893 290 Q CB -0.597 28.210 28.738 0.116 0.000 0.913 290 Q HN 0.937 nan 8.270 nan 0.000 0.428 291 H N -2.017 117.060 119.070 0.012 0.000 2.524 291 H HA 0.085 4.641 4.556 -0.000 0.000 0.282 291 H C 1.821 177.146 175.328 -0.004 0.000 1.016 291 H CA 0.814 56.866 56.048 0.006 0.000 1.270 291 H CB -0.127 29.640 29.762 0.008 0.000 1.394 291 H HN 0.222 nan 8.280 nan 0.000 0.568 292 L N 0.523 121.546 121.223 -0.335 0.000 2.463 292 L HA 0.185 4.525 4.340 -0.000 0.000 0.219 292 L C 0.201 176.960 176.870 -0.186 0.000 1.088 292 L CA -0.278 54.397 54.840 -0.275 0.000 0.849 292 L CB 0.468 42.265 42.059 -0.436 0.000 1.012 292 L HN 0.069 nan 8.230 nan 0.000 0.468 293 V N 1.515 121.313 119.914 -0.193 0.000 2.508 293 V HA 0.235 4.355 4.120 -0.000 0.000 0.281 293 V C 0.361 176.436 176.094 -0.031 0.000 1.041 293 V CA -0.063 62.138 62.300 -0.166 0.000 1.016 293 V CB 0.701 32.480 31.823 -0.074 0.000 0.984 293 V HN 0.441 nan 8.190 nan 0.000 0.478 294 S N 4.289 119.984 115.700 -0.007 0.000 2.541 294 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 294 S C -2.263 172.378 174.600 0.067 0.000 1.133 294 S CA -1.446 56.784 58.200 0.050 0.000 0.876 294 S CB 2.318 65.568 63.200 0.083 0.000 1.105 294 S HN 0.353 nan 8.310 nan 0.000 0.470 295 P HA -0.178 nan 4.420 nan 0.000 0.218 295 P C 0.848 178.218 177.300 0.117 0.000 1.152 295 P CA 1.604 64.761 63.100 0.096 0.000 0.857 295 P CB 0.090 31.842 31.700 0.086 0.000 0.787 296 E N -0.565 119.721 120.200 0.142 0.000 2.028 296 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 296 E C 2.261 178.914 176.600 0.088 0.000 0.984 296 E CA 1.282 57.820 56.400 0.230 0.000 0.800 296 E CB -1.376 28.503 29.700 0.297 0.000 0.758 296 E HN 0.076 nan 8.360 nan 0.000 0.448 297 A N 1.368 124.211 122.820 0.038 0.000 1.971 297 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 297 A C 2.119 179.599 177.584 -0.174 0.000 1.182 297 A CA 1.618 53.503 52.037 -0.253 0.000 0.649 297 A CB -0.783 18.117 19.000 -0.166 0.000 0.818 297 A HN 0.191 nan 8.150 nan 0.000 0.458 298 I N -0.381 120.131 120.570 -0.098 0.000 2.252 298 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 298 I C 2.186 178.248 176.117 -0.091 0.000 1.102 298 I CA 2.057 63.295 61.300 -0.103 0.000 1.385 298 I CB -1.448 36.602 38.000 0.084 0.000 1.064 298 I HN 0.415 nan 8.210 nan 0.000 0.414 299 D N 0.901 121.326 120.400 0.041 0.000 2.084 299 D HA -0.264 4.376 4.640 -0.000 0.000 0.194 299 D C 2.162 178.460 176.300 -0.005 0.000 0.990 299 D CA 1.234 55.311 54.000 0.128 0.000 0.826 299 D CB -0.130 40.885 40.800 0.359 0.000 0.971 299 D HN 0.144 nan 8.370 nan 0.000 0.453 300 F N 0.782 120.470 119.950 -0.436 0.000 2.025 300 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 300 F C 2.069 177.633 175.800 -0.394 0.000 1.132 300 F CA 1.420 58.999 58.000 -0.703 0.000 1.191 300 F CB -1.144 37.198 39.000 -1.097 0.000 0.963 300 F HN 0.120 nan 8.300 nan 0.000 0.481 301 L N 1.139 122.080 121.223 -0.471 0.000 1.978 301 L HA -0.311 4.029 4.340 -0.000 0.000 0.218 301 L C 2.117 178.606 176.870 -0.635 0.000 1.075 301 L CA 2.711 57.208 54.840 -0.572 0.000 0.767 301 L CB -1.580 40.077 42.059 -0.670 0.000 0.890 301 L HN 0.398 nan 8.230 nan 0.000 0.434 302 D N -0.971 119.084 120.400 -0.575 0.000 2.203 302 D HA -0.255 4.385 4.640 -0.000 0.000 0.199 302 D C 1.862 178.111 176.300 -0.086 0.000 0.997 302 D CA 1.625 55.472 54.000 -0.255 0.000 0.863 302 D CB -0.022 40.808 40.800 0.051 0.000 0.928 302 D HN 0.439 nan 8.370 nan 0.000 0.458 303 K N -0.852 119.461 120.400 -0.145 0.000 2.487 303 K HA 0.120 4.440 4.320 -0.000 0.000 0.192 303 K C 1.502 178.027 176.600 -0.124 0.000 1.027 303 K CA 0.054 56.304 56.287 -0.062 0.000 1.054 303 K CB 0.438 32.946 32.500 0.013 0.000 0.824 303 K HN 0.264 nan 8.250 nan 0.000 0.510 304 L N -0.031 121.028 121.223 -0.274 0.000 2.362 304 L HA 0.103 4.443 4.340 -0.000 0.000 0.204 304 L C 0.803 177.618 176.870 -0.091 0.000 1.060 304 L CA 0.216 54.909 54.840 -0.245 0.000 0.827 304 L CB 0.268 42.052 42.059 -0.459 0.000 1.027 304 L HN 0.072 nan 8.230 nan 0.000 0.474 305 L N 2.617 123.748 121.223 -0.153 0.000 2.480 305 L HA 0.169 4.509 4.340 -0.000 0.000 0.243 305 L C -0.195 176.837 176.870 0.269 0.000 1.315 305 L CA 0.038 54.845 54.840 -0.055 0.000 1.231 305 L CB -0.560 41.382 42.059 -0.196 0.000 1.444 305 L HN 0.207 nan 8.230 nan 0.000 0.409 306 R N -0.366 120.354 120.500 0.365 0.000 2.711 306 R HA 0.263 4.603 4.340 -0.000 0.000 0.284 306 R C 0.044 176.462 176.300 0.198 0.000 0.968 306 R CA -0.883 55.375 56.100 0.262 0.000 0.924 306 R CB 0.925 31.346 30.300 0.201 0.000 1.162 306 R HN 0.039 nan 8.270 nan 0.000 0.465 307 Y N 0.387 120.687 120.300 0.000 0.000 2.165 307 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 307 Y C 1.146 176.711 175.900 -0.557 0.000 1.155 307 Y CA 1.491 59.308 58.100 -0.472 0.000 1.164 307 Y CB 0.002 38.130 38.460 -0.553 0.000 0.978 307 Y HN 0.531 nan 8.280 nan 0.000 0.513 308 D N 0.374 120.828 120.400 0.090 0.000 2.359 308 D HA -0.046 4.594 4.640 -0.000 0.000 0.250 308 D C 1.261 177.635 176.300 0.122 0.000 1.264 308 D CA 0.014 54.172 54.000 0.264 0.000 0.911 308 D CB 0.039 41.037 40.800 0.331 0.000 1.056 308 D HN 0.484 nan 8.370 nan 0.000 0.499 309 H N 2.369 121.541 119.070 0.170 0.000 2.460 309 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 309 H C 1.166 176.572 175.328 0.130 0.000 1.103 309 H CA 0.860 56.974 56.048 0.110 0.000 1.292 309 H CB 0.092 29.884 29.762 0.048 0.000 1.376 309 H HN 0.354 nan 8.280 nan 0.000 0.531 310 Q N 1.216 120.906 119.800 -0.183 0.000 2.046 310 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 310 Q C 1.789 177.825 176.000 0.061 0.000 0.975 310 Q CA 1.557 57.348 55.803 -0.020 0.000 0.836 310 Q CB 0.048 28.774 28.738 -0.020 0.000 0.896 310 Q HN 0.632 nan 8.270 nan 0.000 0.428 311 E N -0.406 119.839 120.200 0.076 0.000 2.512 311 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 311 E C -0.135 176.530 176.600 0.107 0.000 1.083 311 E CA -0.114 56.344 56.400 0.098 0.000 0.873 311 E CB 0.235 30.003 29.700 0.114 0.000 0.897 311 E HN 0.169 nan 8.360 nan 0.000 0.514 312 R N 0.232 120.803 120.500 0.118 0.000 2.652 312 R HA 0.310 4.650 4.340 -0.000 0.000 0.271 312 R C 0.270 176.624 176.300 0.089 0.000 1.129 312 R CA -0.511 55.656 56.100 0.110 0.000 1.200 312 R CB 0.627 31.013 30.300 0.143 0.000 1.146 312 R HN 0.026 nan 8.270 nan 0.000 0.581 313 L N 0.231 121.495 121.223 0.069 0.000 2.466 313 L HA 0.209 4.549 4.340 -0.000 0.000 0.257 313 L C 0.742 177.669 176.870 0.095 0.000 1.189 313 L CA -0.245 54.648 54.840 0.088 0.000 0.813 313 L CB 0.777 42.902 42.059 0.111 0.000 1.118 313 L HN 0.582 nan 8.230 nan 0.000 0.471 314 T N 0.030 114.639 114.554 0.091 0.000 2.824 314 T HA 0.254 4.604 4.350 -0.000 0.000 0.277 314 T C 1.073 175.841 174.700 0.114 0.000 0.975 314 T CA 0.104 62.258 62.100 0.090 0.000 0.966 314 T CB 1.621 70.511 68.868 0.037 0.000 1.054 314 T HN 0.727 nan 8.240 nan 0.000 0.533 315 A N 0.771 123.680 122.820 0.149 0.000 1.858 315 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 315 A C 2.211 179.819 177.584 0.040 0.000 1.190 315 A CA 1.062 53.158 52.037 0.098 0.000 0.617 315 A CB -0.882 18.178 19.000 0.101 0.000 0.827 315 A HN 0.606 nan 8.150 nan 0.000 0.443 316 L N 0.568 121.820 121.223 0.049 0.000 1.997 316 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 316 L C 2.333 179.228 176.870 0.041 0.000 1.074 316 L CA 2.567 57.421 54.840 0.024 0.000 0.763 316 L CB -1.529 40.538 42.059 0.014 0.000 0.890 316 L HN 0.578 nan 8.230 nan 0.000 0.434 317 E N -0.734 119.503 120.200 0.063 0.000 2.085 317 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 317 E C 1.990 178.688 176.600 0.163 0.000 0.994 317 E CA 1.329 57.788 56.400 0.099 0.000 0.801 317 E CB -0.198 29.563 29.700 0.101 0.000 0.743 317 E HN 0.602 nan 8.360 nan 0.000 0.453 318 A N 0.995 123.925 122.820 0.184 0.000 2.119 318 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 318 A C 1.872 179.531 177.584 0.125 0.000 1.153 318 A CA 0.585 52.810 52.037 0.313 0.000 0.692 318 A CB -0.221 19.041 19.000 0.437 0.000 0.799 318 A HN 0.126 nan 8.150 nan 0.000 0.458 319 M N 0.719 120.318 119.600 -0.001 0.000 2.704 319 M HA 0.008 4.488 4.480 -0.000 0.000 0.215 319 M C 1.120 177.516 176.300 0.161 0.000 1.156 319 M CA 1.338 56.591 55.300 -0.077 0.000 1.002 319 M CB -0.639 31.869 32.600 -0.153 0.000 1.781 319 M HN 0.610 nan 8.290 nan 0.000 0.486 320 T N -5.509 109.172 114.554 0.212 0.000 3.130 320 T HA 0.065 4.415 4.350 -0.000 0.000 0.288 320 T C 0.461 175.287 174.700 0.210 0.000 0.936 320 T CA -0.375 61.837 62.100 0.187 0.000 0.897 320 T CB -0.029 68.909 68.868 0.117 0.000 1.178 320 T HN 0.349 nan 8.240 nan 0.000 0.543 321 H N 2.934 122.142 119.070 0.230 0.000 2.897 321 H HA 0.177 4.733 4.556 -0.000 0.000 0.347 321 H C -1.880 173.504 175.328 0.093 0.000 1.068 321 H CA -0.982 55.174 56.048 0.180 0.000 1.426 321 H CB 1.540 31.428 29.762 0.211 0.000 1.410 321 H HN -0.052 nan 8.280 nan 0.000 0.597 322 P HA -0.215 nan 4.420 nan 0.000 0.219 322 P C 0.996 178.340 177.300 0.073 0.000 1.145 322 P CA 1.248 64.318 63.100 -0.050 0.000 0.813 322 P CB -0.201 31.399 31.700 -0.167 0.000 0.771 323 Y N -0.977 119.349 120.300 0.043 0.000 2.200 323 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 323 Y C 1.651 177.130 175.900 -0.702 0.000 1.137 323 Y CA 1.520 59.331 58.100 -0.482 0.000 1.163 323 Y CB -0.745 37.108 38.460 -1.012 0.000 0.988 323 Y HN -0.112 nan 8.280 nan 0.000 0.518 324 F N 0.688 120.563 119.950 -0.125 0.000 2.797 324 F HA 0.006 4.533 4.527 -0.000 0.000 0.302 324 F C 2.239 177.872 175.800 -0.279 0.000 1.130 324 F CA 0.465 58.302 58.000 -0.272 0.000 1.387 324 F CB -0.777 38.110 39.000 -0.188 0.000 1.107 324 F HN 0.190 nan 8.300 nan 0.000 0.577 325 Q N 0.651 120.409 119.800 -0.069 0.000 2.062 325 Q HA -0.347 3.993 4.340 -0.000 0.000 0.209 325 Q C 2.058 178.004 176.000 -0.090 0.000 0.996 325 Q CA 2.252 58.016 55.803 -0.066 0.000 0.859 325 Q CB -0.843 27.863 28.738 -0.053 0.000 0.920 325 Q HN 0.536 nan 8.270 nan 0.000 0.415 326 Q N 0.509 120.255 119.800 -0.089 0.000 1.985 326 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 326 Q C 2.275 178.279 176.000 0.007 0.000 0.996 326 Q CA 2.363 58.154 55.803 -0.021 0.000 0.851 326 Q CB -0.129 28.640 28.738 0.053 0.000 0.921 326 Q HN 0.380 nan 8.270 nan 0.000 0.418 327 V N 0.929 120.821 119.914 -0.036 0.000 2.252 327 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 327 V C 2.482 178.437 176.094 -0.231 0.000 1.056 327 V CA 2.370 64.610 62.300 -0.099 0.000 1.022 327 V CB -0.756 30.906 31.823 -0.269 0.000 0.641 327 V HN 0.426 nan 8.190 nan 0.000 0.445 328 R N -0.340 119.902 120.500 -0.430 0.000 2.154 328 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 328 R C 2.231 178.446 176.300 -0.142 0.000 1.155 328 R CA 1.644 57.510 56.100 -0.390 0.000 0.979 328 R CB -0.416 29.709 30.300 -0.292 0.000 0.869 328 R HN 0.567 nan 8.270 nan 0.000 0.452 329 A N 0.651 123.413 122.820 -0.098 0.000 1.835 329 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 329 A C 2.363 179.925 177.584 -0.037 0.000 1.199 329 A CA 1.776 53.782 52.037 -0.052 0.000 0.615 329 A CB -1.127 17.845 19.000 -0.048 0.000 0.838 329 A HN 0.488 nan 8.150 nan 0.000 0.444 330 A N -0.581 122.222 122.820 -0.028 0.000 1.997 330 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 330 A C 1.863 179.448 177.584 0.001 0.000 1.172 330 A CA 2.154 54.181 52.037 -0.016 0.000 0.645 330 A CB -0.732 18.274 19.000 0.009 0.000 0.813 330 A HN 0.682 nan 8.150 nan 0.000 0.454 331 E N -0.365 119.844 120.200 0.016 0.000 2.333 331 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 331 E C 1.293 177.914 176.600 0.035 0.000 1.010 331 E CA 1.660 58.092 56.400 0.054 0.000 0.841 331 E CB -0.136 29.615 29.700 0.084 0.000 0.757 331 E HN 1.001 nan 8.360 nan 0.000 0.508 332 N N -3.031 115.677 118.700 0.012 0.000 2.372 332 N HA 0.153 4.893 4.740 -0.000 0.000 0.242 332 N C -0.255 175.251 175.510 -0.006 0.000 1.124 332 N CA 0.061 53.115 53.050 0.006 0.000 0.824 332 N CB 0.798 39.289 38.487 0.008 0.000 1.468 332 N HN -0.138 nan 8.380 nan 0.000 0.470 333 S N 0.000 115.691 115.700 -0.016 0.000 2.498 333 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 333 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 333 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517