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 1k8c_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIPDIKLSSG HLMPSIGFGC WKLANATAGE QVYQAIKAGY RLFDGAEDYG DATA SEQUENCE NEKEVGDGVK RAIDEGLVKR EEIFLTSKLW NNYHDPKNVE TALNKTLADL DATA SEQUENCE KVDYVDLFLI HFPIAFKFVP IEEKYPPGFY CGDGNNFVYE DVPILETWKA DATA SEQUENCE LEKLVAAGKI KSIGVSNFPG ALLLDLLRGA TIKPAVLQVE HHPYLQQPKL DATA SEQUENCE IEFAQKAGVT ITAYSSFGPQ SFVEMNQGRA LNTPTLFAHD TIKAIAAKYN DATA SEQUENCE KTPAEVLLRW AAQRGIAVIP KSNLPERLVQ NRSFNTFDLT KEDFEEIAKL DATA SEQUENCE DIGLRFNDPW DWDNIPIFV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.522 174.600 -0.129 0.000 1.055 4 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 4 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 5 I N 4.278 124.768 120.570 -0.135 0.000 2.363 5 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 5 I C -2.399 173.654 176.117 -0.106 0.000 1.075 5 I CA -1.800 59.411 61.300 -0.148 0.000 1.333 5 I CB 0.885 38.791 38.000 -0.157 0.000 1.415 5 I HN 0.236 nan 8.210 nan 0.000 0.502 6 P HA 0.072 nan 4.420 nan 0.000 0.268 6 P C -0.892 176.368 177.300 -0.068 0.000 1.205 6 P CA -0.083 62.971 63.100 -0.077 0.000 0.771 6 P CB 0.553 32.206 31.700 -0.077 0.000 0.858 7 D N 1.536 121.905 120.400 -0.052 0.000 2.229 7 D HA 0.408 5.048 4.640 -0.000 0.000 0.249 7 D C 0.194 176.466 176.300 -0.048 0.000 1.027 7 D CA -0.093 53.879 54.000 -0.048 0.000 0.923 7 D CB 1.374 42.162 40.800 -0.020 0.000 1.174 7 D HN 0.187 nan 8.370 nan 0.000 0.443 8 I N 1.017 121.554 120.570 -0.055 0.000 2.493 8 I HA 0.196 4.366 4.170 -0.000 0.000 0.298 8 I C 0.294 176.397 176.117 -0.024 0.000 0.998 8 I CA -0.773 60.498 61.300 -0.049 0.000 1.137 8 I CB 1.564 39.524 38.000 -0.067 0.000 1.310 8 I HN -0.092 nan 8.210 nan 0.000 0.445 9 K N 6.618 127.007 120.400 -0.018 0.000 2.285 9 K HA 0.463 4.783 4.320 -0.000 0.000 0.286 9 K C -0.797 175.808 176.600 0.008 0.000 1.072 9 K CA -0.363 55.924 56.287 0.001 0.000 0.913 9 K CB 0.809 33.301 32.500 -0.012 0.000 1.067 9 K HN 0.428 nan 8.250 nan 0.000 0.479 10 L N 1.750 123.000 121.223 0.046 0.000 2.418 10 L HA 0.043 4.383 4.340 -0.000 0.000 0.265 10 L C 1.827 178.722 176.870 0.041 0.000 1.143 10 L CA -0.183 54.693 54.840 0.060 0.000 0.809 10 L CB 1.279 43.421 42.059 0.138 0.000 1.124 10 L HN 0.766 nan 8.230 nan 0.000 0.456 11 S N -0.989 114.732 115.700 0.035 0.000 2.469 11 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 11 S C 1.647 176.266 174.600 0.032 0.000 0.998 11 S CA 1.008 59.220 58.200 0.020 0.000 0.957 11 S CB -0.389 62.822 63.200 0.018 0.000 0.764 11 S HN 0.807 nan 8.310 nan 0.000 0.514 12 S N 0.381 116.124 115.700 0.072 0.000 2.522 12 S HA 0.402 4.872 4.470 -0.000 0.000 0.227 12 S C 1.628 176.188 174.600 -0.067 0.000 0.986 12 S CA 0.465 58.716 58.200 0.085 0.000 0.929 12 S CB -0.662 62.681 63.200 0.239 0.000 0.769 12 S HN 1.539 nan 8.310 nan 0.000 0.529 13 G N 0.807 109.546 108.800 -0.103 0.000 2.144 13 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 13 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 13 G C -0.148 174.530 174.900 -0.370 0.000 0.988 13 G CA -0.000 44.955 45.100 -0.242 0.000 0.659 13 G HN 0.657 nan 8.290 nan 0.000 0.522 14 H N -0.669 118.439 119.070 0.063 0.000 2.679 14 H HA 0.606 5.162 4.556 -0.000 0.000 0.367 14 H C 0.347 175.749 175.328 0.122 0.000 1.162 14 H CA -0.642 55.464 56.048 0.097 0.000 1.181 14 H CB 1.659 31.498 29.762 0.128 0.000 1.693 14 H HN 0.130 nan 8.280 nan 0.000 0.538 15 L N 2.098 123.473 121.223 0.254 0.000 2.375 15 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 15 L C 0.291 177.271 176.870 0.184 0.000 1.107 15 L CA -0.261 54.674 54.840 0.159 0.000 0.806 15 L CB 0.924 43.048 42.059 0.108 0.000 1.146 15 L HN 0.348 nan 8.230 nan 0.000 0.447 16 M N 4.002 123.589 119.600 -0.022 0.000 2.213 16 M HA 0.450 4.930 4.480 -0.000 0.000 0.286 16 M C -2.645 173.485 176.300 -0.283 0.000 1.008 16 M CA -1.667 53.408 55.300 -0.374 0.000 0.937 16 M CB 2.675 34.951 32.600 -0.540 0.000 1.600 16 M HN 0.162 nan 8.290 nan 0.000 0.450 17 P HA 0.031 nan 4.420 nan 0.000 0.264 17 P C 0.037 177.245 177.300 -0.153 0.000 1.183 17 P CA 0.161 63.166 63.100 -0.158 0.000 0.763 17 P CB 0.704 32.333 31.700 -0.119 0.000 0.807 18 S N 2.684 118.327 115.700 -0.095 0.000 2.522 18 S HA 0.060 4.530 4.470 -0.000 0.000 0.227 18 S C 0.631 175.234 174.600 0.004 0.000 0.986 18 S CA 0.508 58.674 58.200 -0.056 0.000 0.929 18 S CB -0.492 62.682 63.200 -0.043 0.000 0.769 18 S HN 0.336 nan 8.310 nan 0.000 0.529 19 I N 1.105 121.673 120.570 -0.003 0.000 2.499 19 I HA 0.666 4.836 4.170 -0.000 0.000 0.288 19 I C 0.347 176.515 176.117 0.084 0.000 1.048 19 I CA -0.789 60.562 61.300 0.084 0.000 1.062 19 I CB 2.039 40.066 38.000 0.046 0.000 1.238 19 I HN 0.237 nan 8.210 nan 0.000 0.426 20 G N 4.242 113.147 108.800 0.175 0.000 3.015 20 G HA2 0.637 4.596 3.960 -0.000 0.000 0.281 20 G HA3 0.637 4.596 3.960 -0.000 0.000 0.281 20 G C -2.004 173.081 174.900 0.309 0.000 1.386 20 G CA -0.478 44.733 45.100 0.185 0.000 0.959 20 G HN 0.299 nan 8.290 nan 0.000 0.522 21 F N 1.343 121.222 119.950 -0.118 0.000 2.388 21 F HA 0.630 5.157 4.527 -0.000 0.000 0.358 21 F C 0.666 176.470 175.800 0.006 0.000 1.122 21 F CA -0.908 56.954 58.000 -0.229 0.000 1.056 21 F CB 1.206 39.906 39.000 -0.500 0.000 1.155 21 F HN 0.574 nan 8.300 nan 0.000 0.461 22 G N 3.952 112.487 108.800 -0.441 0.000 2.442 22 G HA2 0.271 4.231 3.960 -0.000 0.000 0.249 22 G HA3 0.271 4.231 3.960 -0.000 0.000 0.249 22 G C -0.141 174.530 174.900 -0.382 0.000 1.263 22 G CA -0.442 44.500 45.100 -0.264 0.000 0.846 22 G HN 0.928 nan 8.290 nan 0.000 0.555 23 C N 1.939 121.206 119.300 -0.055 0.000 3.336 23 C HA 0.197 4.656 4.460 -0.000 0.000 0.291 23 C C 0.394 175.317 174.990 -0.112 0.000 1.363 23 C CA -1.247 57.780 59.018 0.015 0.000 1.737 23 C CB -1.245 26.666 27.740 0.284 0.000 2.274 23 C HN 0.739 nan 8.230 nan 0.000 0.663 24 W N 2.893 123.814 121.300 -0.632 0.000 2.303 24 W HA 0.353 5.013 4.660 -0.000 0.000 0.318 24 W C 0.749 176.982 176.519 -0.477 0.000 1.362 24 W CA -0.266 56.484 57.345 -0.991 0.000 1.234 24 W CB -0.010 28.823 29.460 -1.045 0.000 1.248 24 W HN 0.348 nan 8.180 nan 0.000 0.546 25 K N 3.729 123.850 120.400 -0.465 0.000 3.251 25 K HA -0.249 4.071 4.320 -0.000 0.000 0.282 25 K C -0.576 175.877 176.600 -0.245 0.000 1.201 25 K CA 0.180 56.189 56.287 -0.463 0.000 0.827 25 K CB -1.945 30.095 32.500 -0.766 0.000 1.286 25 K HN 0.319 nan 8.250 nan 0.000 0.503 26 L N 1.368 122.513 121.223 -0.131 0.000 2.259 26 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 26 L C 0.483 177.344 176.870 -0.015 0.000 1.051 26 L CA 0.226 55.042 54.840 -0.039 0.000 0.824 26 L CB 0.789 42.871 42.059 0.039 0.000 1.206 26 L HN 0.268 nan 8.230 nan 0.000 0.429 27 A N 3.714 126.518 122.820 -0.028 0.000 2.566 27 A HA -0.007 4.313 4.320 -0.000 0.000 0.245 27 A C 1.267 178.856 177.584 0.008 0.000 1.056 27 A CA 0.160 52.185 52.037 -0.019 0.000 0.757 27 A CB -0.210 18.775 19.000 -0.025 0.000 0.979 27 A HN 0.876 nan 8.150 nan 0.000 0.508 28 N N 2.233 120.939 118.700 0.009 0.000 2.132 28 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 28 N C 1.848 177.367 175.510 0.015 0.000 1.015 28 N CA 2.108 55.170 53.050 0.020 0.000 0.864 28 N CB -0.264 38.232 38.487 0.015 0.000 1.006 28 N HN 0.805 nan 8.380 nan 0.000 0.430 29 A N -0.371 122.452 122.820 0.006 0.000 1.930 29 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 29 A C 2.065 179.654 177.584 0.008 0.000 1.175 29 A CA 1.998 54.036 52.037 0.003 0.000 0.627 29 A CB -0.670 18.328 19.000 -0.003 0.000 0.815 29 A HN 0.478 nan 8.150 nan 0.000 0.443 30 T N -4.315 110.249 114.554 0.016 0.000 3.044 30 T HA 0.549 4.899 4.350 -0.000 0.000 0.260 30 T C 1.626 176.355 174.700 0.048 0.000 1.019 30 T CA 0.789 62.905 62.100 0.027 0.000 0.921 30 T CB 0.304 69.189 68.868 0.028 0.000 1.053 30 T HN 0.423 nan 8.240 nan 0.000 0.533 31 A N 2.145 124.997 122.820 0.053 0.000 1.883 31 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 31 A C 2.546 180.172 177.584 0.069 0.000 1.186 31 A CA 1.767 53.854 52.037 0.084 0.000 0.624 31 A CB -1.614 17.436 19.000 0.084 0.000 0.822 31 A HN 0.572 nan 8.150 nan 0.000 0.444 32 G N -0.361 108.460 108.800 0.035 0.000 2.476 32 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 32 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 32 G C 1.478 176.393 174.900 0.026 0.000 1.164 32 G CA 1.527 46.633 45.100 0.010 0.000 0.768 32 G HN 0.600 nan 8.290 nan 0.000 0.560 33 E N 0.111 120.329 120.200 0.031 0.000 2.077 33 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 33 E C 2.425 179.087 176.600 0.103 0.000 0.989 33 E CA 1.552 57.990 56.400 0.063 0.000 0.800 33 E CB -0.351 29.372 29.700 0.039 0.000 0.746 33 E HN 0.460 nan 8.360 nan 0.000 0.452 34 Q N -0.375 119.470 119.800 0.076 0.000 2.172 34 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 34 Q C 1.989 177.952 176.000 -0.062 0.000 0.964 34 Q CA 1.329 57.164 55.803 0.053 0.000 0.855 34 Q CB -0.177 28.647 28.738 0.144 0.000 0.918 34 Q HN 0.255 nan 8.270 nan 0.000 0.444 35 V N 0.234 120.137 119.914 -0.019 0.000 2.307 35 V HA -0.242 3.877 4.120 -0.000 0.000 0.245 35 V C 1.938 177.945 176.094 -0.146 0.000 1.045 35 V CA 1.996 64.201 62.300 -0.159 0.000 1.024 35 V CB -0.782 30.905 31.823 -0.226 0.000 0.651 35 V HN 0.518 nan 8.190 nan 0.000 0.449 36 Y N 0.926 121.135 120.300 -0.151 0.000 2.128 36 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 36 Y C 2.667 178.536 175.900 -0.053 0.000 1.154 36 Y CA 1.880 59.924 58.100 -0.092 0.000 1.149 36 Y CB -0.214 38.208 38.460 -0.064 0.000 0.976 36 Y HN 0.211 nan 8.280 nan 0.000 0.505 37 Q N 0.209 119.973 119.800 -0.061 0.000 2.124 37 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 37 Q C 2.548 178.457 176.000 -0.152 0.000 0.977 37 Q CA 1.347 57.070 55.803 -0.133 0.000 0.850 37 Q CB -0.860 27.868 28.738 -0.018 0.000 0.901 37 Q HN 0.642 nan 8.270 nan 0.000 0.429 38 A N 0.829 123.521 122.820 -0.214 0.000 1.902 38 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 38 A C 2.173 179.822 177.584 0.108 0.000 1.181 38 A CA 1.049 52.951 52.037 -0.224 0.000 0.623 38 A CB -0.627 17.871 19.000 -0.836 0.000 0.818 38 A HN 0.314 nan 8.150 nan 0.000 0.443 39 I N -0.586 120.046 120.570 0.105 0.000 2.226 39 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 39 I C 2.419 178.525 176.117 -0.018 0.000 1.100 39 I CA 1.532 62.914 61.300 0.137 0.000 1.374 39 I CB -0.287 37.751 38.000 0.063 0.000 1.057 39 I HN 0.308 nan 8.210 nan 0.000 0.413 40 K N 0.877 121.171 120.400 -0.175 0.000 2.147 40 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 40 K C 1.916 178.480 176.600 -0.059 0.000 1.049 40 K CA 1.341 57.523 56.287 -0.174 0.000 0.936 40 K CB -0.170 32.161 32.500 -0.282 0.000 0.722 40 K HN 0.282 nan 8.250 nan 0.000 0.446 41 A N 0.286 123.106 122.820 0.000 0.000 2.252 41 A HA 0.159 4.479 4.320 -0.000 0.000 0.207 41 A C 1.331 178.920 177.584 0.009 0.000 1.194 41 A CA 0.931 52.997 52.037 0.048 0.000 0.809 41 A CB -0.401 18.689 19.000 0.149 0.000 0.814 41 A HN 0.447 nan 8.150 nan 0.000 0.482 42 G N -2.567 106.236 108.800 0.005 0.000 2.176 42 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.232 42 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.232 42 G C 0.015 174.860 174.900 -0.092 0.000 0.986 42 G CA 0.081 45.146 45.100 -0.059 0.000 0.643 42 G HN 0.404 nan 8.290 nan 0.000 0.522 43 Y N 0.546 120.824 120.300 -0.037 0.000 2.411 43 Y HA 0.554 5.104 4.550 -0.000 0.000 0.333 43 Y C 1.794 177.642 175.900 -0.087 0.000 1.186 43 Y CA 0.067 58.102 58.100 -0.108 0.000 1.381 43 Y CB 0.731 39.062 38.460 -0.216 0.000 1.273 43 Y HN -0.004 nan 8.280 nan 0.000 0.546 44 R N 1.628 122.129 120.500 0.003 0.000 2.412 44 R HA 0.215 4.555 4.340 -0.000 0.000 0.212 44 R C -0.473 175.864 176.300 0.062 0.000 0.878 44 R CA -0.150 56.008 56.100 0.097 0.000 1.022 44 R CB 0.119 30.479 30.300 0.099 0.000 1.265 44 R HN 0.620 nan 8.270 nan 0.000 0.620 45 L N 1.141 122.305 121.223 -0.098 0.000 2.307 45 L HA 0.494 4.834 4.340 -0.000 0.000 0.282 45 L C -1.270 175.397 176.870 -0.338 0.000 1.051 45 L CA -0.466 54.372 54.840 -0.003 0.000 0.804 45 L CB 0.708 42.751 42.059 -0.027 0.000 1.197 45 L HN -0.200 nan 8.230 nan 0.000 0.431 46 F N 2.759 122.901 119.950 0.319 0.000 2.499 46 F HA 0.261 4.788 4.527 -0.000 0.000 0.333 46 F C -0.335 175.631 175.800 0.276 0.000 1.138 46 F CA -0.714 57.468 58.000 0.304 0.000 0.945 46 F CB 1.583 40.746 39.000 0.270 0.000 1.181 46 F HN 0.446 nan 8.300 nan 0.000 0.435 47 D N 2.662 123.264 120.400 0.336 0.000 2.411 47 D HA 0.510 5.150 4.640 -0.000 0.000 0.225 47 D C 0.208 176.723 176.300 0.360 0.000 1.156 47 D CA 0.125 54.300 54.000 0.292 0.000 0.874 47 D CB 0.574 41.500 40.800 0.210 0.000 1.034 47 D HN 0.668 nan 8.370 nan 0.000 0.502 48 G N 1.826 110.818 108.800 0.320 0.000 3.075 48 G HA2 0.868 4.828 3.960 -0.000 0.000 0.253 48 G HA3 0.868 4.828 3.960 -0.000 0.000 0.253 48 G C -1.214 173.646 174.900 -0.068 0.000 1.353 48 G CA -0.506 44.784 45.100 0.317 0.000 1.051 48 G HN 0.711 nan 8.290 nan 0.000 0.553 49 A N -1.644 120.983 122.820 -0.322 0.000 2.590 49 A HA 0.561 4.881 4.320 -0.000 0.000 0.294 49 A C 0.316 177.759 177.584 -0.236 0.000 1.046 49 A CA -0.137 51.602 52.037 -0.497 0.000 0.684 49 A CB 0.484 18.753 19.000 -1.218 0.000 1.279 49 A HN 0.571 nan 8.150 nan 0.000 0.415 50 E N 0.387 120.607 120.200 0.034 0.000 2.118 50 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 50 E C 0.918 177.443 176.600 -0.126 0.000 0.992 50 E CA 1.749 58.236 56.400 0.144 0.000 0.804 50 E CB 0.028 29.985 29.700 0.427 0.000 0.741 50 E HN 0.801 nan 8.360 nan 0.000 0.458 51 D N -0.429 119.824 120.400 -0.245 0.000 2.264 51 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 51 D C 1.174 177.386 176.300 -0.147 0.000 0.966 51 D CA 0.739 54.428 54.000 -0.518 0.000 0.864 51 D CB 0.061 40.306 40.800 -0.925 0.000 0.933 51 D HN 0.159 nan 8.370 nan 0.000 0.499 52 Y N -0.068 120.205 120.300 -0.045 0.000 2.509 52 Y HA 0.184 4.734 4.550 -0.000 0.000 0.293 52 Y C 2.334 178.234 175.900 0.001 0.000 1.133 52 Y CA 0.658 58.794 58.100 0.059 0.000 1.283 52 Y CB -0.782 37.768 38.460 0.149 0.000 1.001 52 Y HN 0.091 nan 8.280 nan 0.000 0.555 53 G N 1.133 109.980 108.800 0.078 0.000 2.166 53 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 53 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 53 G C 0.427 175.380 174.900 0.089 0.000 0.986 53 G CA 0.743 45.855 45.100 0.020 0.000 0.683 53 G HN 0.538 nan 8.290 nan 0.000 0.527 54 N N -0.655 118.131 118.700 0.143 0.000 2.299 54 N HA 0.181 4.921 4.740 -0.000 0.000 0.246 54 N C 0.960 176.551 175.510 0.134 0.000 1.254 54 N CA 0.341 53.467 53.050 0.127 0.000 0.879 54 N CB 0.150 38.713 38.487 0.127 0.000 1.214 54 N HN 0.410 nan 8.380 nan 0.000 0.510 55 E N 1.146 121.433 120.200 0.146 0.000 2.153 55 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 55 E C 0.965 177.614 176.600 0.082 0.000 0.988 55 E CA 0.908 57.385 56.400 0.128 0.000 0.811 55 E CB 0.094 29.880 29.700 0.144 0.000 0.746 55 E HN 0.472 nan 8.360 nan 0.000 0.466 56 K N 0.766 121.212 120.400 0.077 0.000 2.057 56 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 56 K C 2.045 178.660 176.600 0.026 0.000 1.049 56 K CA 1.256 57.568 56.287 0.042 0.000 0.931 56 K CB 0.001 32.527 32.500 0.042 0.000 0.714 56 K HN -0.012 nan 8.250 nan 0.000 0.440 57 E N 0.418 120.640 120.200 0.038 0.000 2.107 57 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 57 E C 1.972 178.579 176.600 0.011 0.000 0.982 57 E CA 0.670 57.084 56.400 0.024 0.000 0.809 57 E CB -0.165 29.558 29.700 0.038 0.000 0.756 57 E HN -0.026 nan 8.360 nan 0.000 0.459 58 V N 0.638 120.570 119.914 0.031 0.000 2.287 58 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 58 V C 2.245 178.301 176.094 -0.064 0.000 1.053 58 V CA 2.092 64.388 62.300 -0.006 0.000 1.027 58 V CB -1.123 30.738 31.823 0.063 0.000 0.646 58 V HN 0.451 nan 8.190 nan 0.000 0.447 59 G N -0.438 108.346 108.800 -0.028 0.000 2.440 59 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 59 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 59 G C 1.258 176.127 174.900 -0.052 0.000 1.154 59 G CA 1.028 46.101 45.100 -0.044 0.000 0.767 59 G HN 0.506 nan 8.290 nan 0.000 0.552 60 D N 0.756 121.132 120.400 -0.039 0.000 2.123 60 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 60 D C 2.654 178.923 176.300 -0.051 0.000 0.992 60 D CA 1.352 55.326 54.000 -0.042 0.000 0.833 60 D CB -0.733 40.046 40.800 -0.036 0.000 0.954 60 D HN 0.325 nan 8.370 nan 0.000 0.455 61 G N 0.728 109.494 108.800 -0.057 0.000 2.418 61 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 61 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 61 G C 1.894 176.771 174.900 -0.038 0.000 1.158 61 G CA 0.686 45.762 45.100 -0.040 0.000 0.771 61 G HN 0.233 nan 8.290 nan 0.000 0.545 62 V N 0.782 120.624 119.914 -0.119 0.000 2.358 62 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 62 V C 2.647 178.727 176.094 -0.022 0.000 1.047 62 V CA 2.172 64.413 62.300 -0.099 0.000 1.035 62 V CB -0.345 31.400 31.823 -0.129 0.000 0.658 62 V HN 0.448 nan 8.190 nan 0.000 0.452 63 K N 0.328 120.709 120.400 -0.031 0.000 2.147 63 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 63 K C 2.360 178.959 176.600 -0.001 0.000 1.049 63 K CA 1.573 57.849 56.287 -0.019 0.000 0.936 63 K CB -0.135 32.346 32.500 -0.031 0.000 0.722 63 K HN 0.358 nan 8.250 nan 0.000 0.446 64 R N 0.170 120.670 120.500 -0.000 0.000 2.066 64 R HA -0.094 4.245 4.340 -0.000 0.000 0.232 64 R C 2.130 178.493 176.300 0.105 0.000 1.131 64 R CA 1.389 57.484 56.100 -0.007 0.000 0.955 64 R CB -0.358 29.864 30.300 -0.129 0.000 0.851 64 R HN 0.245 nan 8.270 nan 0.000 0.432 65 A N 1.108 124.051 122.820 0.205 0.000 1.933 65 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 65 A C 2.157 179.807 177.584 0.110 0.000 1.175 65 A CA 1.395 53.561 52.037 0.215 0.000 0.628 65 A CB -0.455 18.626 19.000 0.136 0.000 0.814 65 A HN 0.394 nan 8.150 nan 0.000 0.444 66 I N -0.394 120.218 120.570 0.069 0.000 2.286 66 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 66 I C 1.611 177.751 176.117 0.040 0.000 1.104 66 I CA 1.260 62.588 61.300 0.047 0.000 1.397 66 I CB -0.415 37.601 38.000 0.027 0.000 1.072 66 I HN 0.207 nan 8.210 nan 0.000 0.417 67 D N 0.804 121.224 120.400 0.033 0.000 2.219 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.205 67 D C 1.880 178.199 176.300 0.032 0.000 0.970 67 D CA 1.091 55.104 54.000 0.021 0.000 0.851 67 D CB -0.107 40.696 40.800 0.004 0.000 0.943 67 D HN 0.409 nan 8.370 nan 0.000 0.488 68 E N -0.654 119.580 120.200 0.057 0.000 2.435 68 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 68 E C 1.134 177.769 176.600 0.058 0.000 1.029 68 E CA 0.361 56.801 56.400 0.066 0.000 0.865 68 E CB 0.340 30.112 29.700 0.121 0.000 0.833 68 E HN 0.266 nan 8.360 nan 0.000 0.510 69 G N 0.887 109.718 108.800 0.052 0.000 2.141 69 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 69 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 69 G C 0.815 175.741 174.900 0.043 0.000 0.982 69 G CA 0.346 45.471 45.100 0.042 0.000 0.662 69 G HN 0.240 nan 8.290 nan 0.000 0.527 70 L N -0.675 120.580 121.223 0.053 0.000 2.109 70 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 70 L C 1.476 178.370 176.870 0.040 0.000 1.086 70 L CA 1.658 56.522 54.840 0.039 0.000 0.760 70 L CB -0.521 41.555 42.059 0.029 0.000 0.910 70 L HN 0.614 nan 8.230 nan 0.000 0.437 71 V N -4.357 115.587 119.914 0.051 0.000 3.216 71 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 71 V C -1.033 175.094 176.094 0.056 0.000 1.286 71 V CA -1.266 61.069 62.300 0.057 0.000 1.048 71 V CB 2.186 34.055 31.823 0.076 0.000 1.081 71 V HN -0.027 nan 8.190 nan 0.000 0.442 72 K N 0.386 120.821 120.400 0.059 0.000 2.166 72 K HA 0.556 4.876 4.320 -0.000 0.000 0.245 72 K C 0.709 177.348 176.600 0.065 0.000 0.967 72 K CA -0.919 55.401 56.287 0.055 0.000 0.863 72 K CB 2.132 34.664 32.500 0.053 0.000 1.107 72 K HN 0.789 nan 8.250 nan 0.000 0.436 73 R N 1.665 122.198 120.500 0.054 0.000 2.119 73 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 73 R C 0.899 177.255 176.300 0.093 0.000 1.146 73 R CA 2.082 58.211 56.100 0.047 0.000 0.962 73 R CB -0.245 30.072 30.300 0.028 0.000 0.863 73 R HN 0.613 nan 8.270 nan 0.000 0.442 74 E N 0.343 120.615 120.200 0.119 0.000 2.401 74 E HA -0.123 4.226 4.350 -0.000 0.000 0.199 74 E C 1.162 177.843 176.600 0.135 0.000 1.023 74 E CA 1.298 57.785 56.400 0.146 0.000 0.859 74 E CB 0.002 29.770 29.700 0.113 0.000 0.780 74 E HN 0.600 nan 8.360 nan 0.000 0.523 75 E N -0.250 120.022 120.200 0.121 0.000 2.479 75 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 75 E C -0.028 176.671 176.600 0.166 0.000 1.049 75 E CA -0.013 56.463 56.400 0.126 0.000 0.870 75 E CB 0.558 30.317 29.700 0.099 0.000 0.944 75 E HN 0.135 nan 8.360 nan 0.000 0.492 76 I N 1.072 121.748 120.570 0.178 0.000 2.377 76 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 76 I C -0.567 175.702 176.117 0.254 0.000 0.987 76 I CA -0.793 60.652 61.300 0.240 0.000 1.185 76 I CB 0.861 38.990 38.000 0.215 0.000 1.341 76 I HN -0.085 nan 8.210 nan 0.000 0.455 77 F N 7.333 127.386 119.950 0.171 0.000 2.361 77 F HA 0.473 5.000 4.527 -0.000 0.000 0.364 77 F C -0.657 175.253 175.800 0.183 0.000 1.120 77 F CA -0.541 57.548 58.000 0.149 0.000 1.102 77 F CB 0.683 39.752 39.000 0.114 0.000 1.183 77 F HN 0.217 nan 8.300 nan 0.000 0.476 78 L N 6.257 127.514 121.223 0.056 0.000 2.265 78 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 78 L C -0.084 176.857 176.870 0.119 0.000 1.033 78 L CA -0.423 54.507 54.840 0.150 0.000 0.814 78 L CB 1.514 43.584 42.059 0.018 0.000 1.203 78 L HN 0.521 nan 8.230 nan 0.000 0.423 79 T N 1.657 116.393 114.554 0.303 0.000 2.824 79 T HA 0.471 4.820 4.350 -0.000 0.000 0.280 79 T C -0.225 174.617 174.700 0.237 0.000 0.995 79 T CA -0.301 61.975 62.100 0.294 0.000 1.009 79 T CB 1.884 70.962 68.868 0.349 0.000 0.955 79 T HN 0.568 nan 8.240 nan 0.000 0.452 80 S N 1.997 117.857 115.700 0.267 0.000 2.697 80 S HA 0.738 5.208 4.470 -0.000 0.000 0.289 80 S C -1.699 173.000 174.600 0.166 0.000 1.149 80 S CA -0.899 57.462 58.200 0.269 0.000 0.850 80 S CB 1.132 64.569 63.200 0.395 0.000 1.151 80 S HN 0.616 nan 8.310 nan 0.000 0.491 81 K N 1.318 121.720 120.400 0.003 0.000 2.468 81 K HA 0.438 4.758 4.320 -0.000 0.000 0.252 81 K C -1.637 174.844 176.600 -0.198 0.000 0.932 81 K CA -0.803 55.308 56.287 -0.293 0.000 0.794 81 K CB 1.968 34.231 32.500 -0.395 0.000 1.241 81 K HN 0.433 nan 8.250 nan 0.000 0.428 82 L N 3.669 124.574 121.223 -0.530 0.000 2.369 82 L HA 0.186 4.526 4.340 -0.000 0.000 0.279 82 L C -0.275 176.827 176.870 0.386 0.000 1.108 82 L CA 0.047 54.850 54.840 -0.061 0.000 0.852 82 L CB 0.115 42.038 42.059 -0.226 0.000 1.169 82 L HN 0.639 nan 8.230 nan 0.000 0.452 83 W N 5.405 126.955 121.300 0.416 0.000 2.126 83 W HA 0.010 4.670 4.660 -0.000 0.000 0.346 83 W C 0.819 177.447 176.519 0.182 0.000 1.279 83 W CA -0.777 56.742 57.345 0.291 0.000 1.259 83 W CB 0.815 30.395 29.460 0.200 0.000 1.133 83 W HN 0.699 nan 8.180 nan 0.000 0.592 84 N N 2.660 120.574 118.700 -1.311 0.000 2.184 84 N HA -0.261 4.479 4.740 -0.000 0.000 0.190 84 N C 0.826 175.939 175.510 -0.661 0.000 1.011 84 N CA 1.917 54.252 53.050 -1.191 0.000 0.867 84 N CB -0.466 36.794 38.487 -2.045 0.000 0.993 84 N HN 0.448 nan 8.380 nan 0.000 0.433 85 N N -0.464 117.928 118.700 -0.512 0.000 2.515 85 N HA -0.053 4.687 4.740 -0.000 0.000 0.185 85 N C -0.178 175.342 175.510 0.016 0.000 1.109 85 N CA 0.448 53.366 53.050 -0.220 0.000 0.903 85 N CB -0.027 38.296 38.487 -0.273 0.000 0.969 85 N HN 0.409 nan 8.380 nan 0.000 0.450 86 Y N -1.325 119.211 120.300 0.394 0.000 2.734 86 Y HA 0.303 4.853 4.550 -0.000 0.000 0.278 86 Y C 0.987 177.103 175.900 0.361 0.000 1.108 86 Y CA -0.840 57.512 58.100 0.421 0.000 1.211 86 Y CB -0.884 37.834 38.460 0.429 0.000 1.182 86 Y HN 0.280 nan 8.280 nan 0.000 0.547 87 H N -0.983 118.223 119.070 0.226 0.000 2.470 87 H HA -0.059 4.497 4.556 -0.000 0.000 0.289 87 H C 0.295 175.708 175.328 0.141 0.000 1.033 87 H CA 0.355 56.501 56.048 0.163 0.000 1.331 87 H CB 0.486 30.314 29.762 0.109 0.000 1.414 87 H HN 0.215 nan 8.280 nan 0.000 0.545 88 D N 1.102 121.654 120.400 0.253 0.000 2.450 88 D HA -0.036 4.604 4.640 -0.000 0.000 0.247 88 D C -1.621 174.734 176.300 0.092 0.000 1.162 88 D CA -1.795 52.288 54.000 0.140 0.000 0.879 88 D CB 1.262 42.115 40.800 0.088 0.000 1.163 88 D HN 0.055 nan 8.370 nan 0.000 0.472 89 P HA -0.231 nan 4.420 nan 0.000 0.218 89 P C 1.020 178.326 177.300 0.011 0.000 1.152 89 P CA 2.073 65.199 63.100 0.044 0.000 0.857 89 P CB 0.002 31.725 31.700 0.038 0.000 0.787 90 K N -0.927 119.463 120.400 -0.018 0.000 2.442 90 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 90 K C 1.033 177.569 176.600 -0.107 0.000 1.042 90 K CA 1.593 57.845 56.287 -0.059 0.000 0.958 90 K CB -0.643 31.812 32.500 -0.076 0.000 0.766 90 K HN 0.225 nan 8.250 nan 0.000 0.474 91 N N 0.110 118.751 118.700 -0.098 0.000 2.227 91 N HA 0.036 4.776 4.740 -0.000 0.000 0.196 91 N C 1.165 176.700 175.510 0.041 0.000 1.142 91 N CA -0.133 52.846 53.050 -0.119 0.000 0.887 91 N CB 0.749 39.103 38.487 -0.222 0.000 1.022 91 N HN -0.117 nan 8.380 nan 0.000 0.500 92 V N 1.676 121.639 119.914 0.081 0.000 2.255 92 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 92 V C 2.330 178.478 176.094 0.090 0.000 1.051 92 V CA 1.929 64.309 62.300 0.134 0.000 1.018 92 V CB -0.410 31.480 31.823 0.112 0.000 0.641 92 V HN 0.396 nan 8.190 nan 0.000 0.445 93 E N -0.179 120.035 120.200 0.023 0.000 2.150 93 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 93 E C 2.142 178.718 176.600 -0.041 0.000 0.985 93 E CA 1.658 58.048 56.400 -0.018 0.000 0.814 93 E CB -0.135 29.546 29.700 -0.033 0.000 0.752 93 E HN 0.637 nan 8.360 nan 0.000 0.466 94 T N 0.435 114.964 114.554 -0.042 0.000 2.708 94 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 94 T C 1.862 176.498 174.700 -0.107 0.000 1.037 94 T CA 1.378 63.440 62.100 -0.063 0.000 1.146 94 T CB -0.330 68.513 68.868 -0.042 0.000 0.865 94 T HN 0.360 nan 8.240 nan 0.000 0.435 95 A N 1.128 123.874 122.820 -0.124 0.000 1.930 95 A HA 0.024 4.343 4.320 -0.000 0.000 0.217 95 A C 2.233 179.818 177.584 0.002 0.000 1.175 95 A CA 1.166 53.096 52.037 -0.178 0.000 0.627 95 A CB -0.731 18.147 19.000 -0.204 0.000 0.815 95 A HN 0.407 nan 8.150 nan 0.000 0.443 96 L N 0.320 121.545 121.223 0.004 0.000 2.093 96 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 96 L C 1.756 178.520 176.870 -0.176 0.000 1.085 96 L CA 2.110 56.836 54.840 -0.189 0.000 0.755 96 L CB -0.776 41.096 42.059 -0.311 0.000 0.904 96 L HN 0.297 nan 8.230 nan 0.000 0.435 97 N N 0.071 118.695 118.700 -0.126 0.000 2.166 97 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 97 N C 1.827 177.269 175.510 -0.114 0.000 1.019 97 N CA 1.285 54.266 53.050 -0.115 0.000 0.856 97 N CB -0.265 38.167 38.487 -0.092 0.000 0.993 97 N HN 0.281 nan 8.380 nan 0.000 0.426 98 K N 0.727 121.049 120.400 -0.131 0.000 2.026 98 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 98 K C 1.834 178.382 176.600 -0.087 0.000 1.048 98 K CA 1.493 57.681 56.287 -0.164 0.000 0.929 98 K CB -0.843 31.468 32.500 -0.315 0.000 0.713 98 K HN 0.036 nan 8.250 nan 0.000 0.439 99 T N 1.392 115.926 114.554 -0.034 0.000 2.684 99 T HA -0.091 4.258 4.350 -0.000 0.000 0.267 99 T C 1.719 176.387 174.700 -0.052 0.000 1.036 99 T CA 1.639 63.747 62.100 0.013 0.000 1.148 99 T CB -0.235 68.657 68.868 0.040 0.000 0.863 99 T HN 0.134 nan 8.240 nan 0.000 0.436 100 L N 0.630 121.786 121.223 -0.111 0.000 2.046 100 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 100 L C 3.044 179.861 176.870 -0.088 0.000 1.077 100 L CA 1.287 56.055 54.840 -0.120 0.000 0.747 100 L CB -0.700 41.278 42.059 -0.136 0.000 0.896 100 L HN 0.243 nan 8.230 nan 0.000 0.432 101 A N -0.001 122.773 122.820 -0.078 0.000 1.877 101 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 101 A C 1.939 179.495 177.584 -0.046 0.000 1.186 101 A CA 2.050 54.049 52.037 -0.063 0.000 0.620 101 A CB -0.587 18.372 19.000 -0.069 0.000 0.822 101 A HN 0.352 nan 8.150 nan 0.000 0.443 102 D N 0.045 120.426 120.400 -0.032 0.000 2.117 102 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 102 D C 1.790 178.086 176.300 -0.007 0.000 0.987 102 D CA 1.034 55.033 54.000 -0.002 0.000 0.829 102 D CB -0.340 40.487 40.800 0.045 0.000 0.961 102 D HN 0.440 nan 8.370 nan 0.000 0.460 103 L N -0.182 121.029 121.223 -0.021 0.000 2.478 103 L HA 0.008 4.348 4.340 -0.000 0.000 0.223 103 L C 0.303 177.136 176.870 -0.061 0.000 1.140 103 L CA 0.285 55.103 54.840 -0.036 0.000 0.842 103 L CB -0.240 41.789 42.059 -0.050 0.000 0.953 103 L HN 0.012 nan 8.230 nan 0.000 0.452 104 K N -0.036 120.326 120.400 -0.062 0.000 3.162 104 K HA -0.147 4.173 4.320 -0.000 0.000 0.268 104 K C -0.613 175.933 176.600 -0.089 0.000 1.062 104 K CA 0.551 56.799 56.287 -0.065 0.000 0.769 104 K CB -1.898 30.571 32.500 -0.051 0.000 1.274 104 K HN 0.328 nan 8.250 nan 0.000 0.478 105 V N -4.408 115.435 119.914 -0.120 0.000 3.160 105 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 105 V C 0.416 176.415 176.094 -0.157 0.000 1.181 105 V CA -0.808 61.386 62.300 -0.176 0.000 1.047 105 V CB 2.225 33.873 31.823 -0.293 0.000 1.068 105 V HN 0.041 nan 8.190 nan 0.000 0.441 106 D N -0.129 120.182 120.400 -0.149 0.000 2.346 106 D HA 0.193 4.833 4.640 -0.000 0.000 0.206 106 D C -0.186 176.125 176.300 0.018 0.000 1.001 106 D CA 1.510 55.491 54.000 -0.032 0.000 0.871 106 D CB 0.531 41.372 40.800 0.068 0.000 0.943 106 D HN 0.792 nan 8.370 nan 0.000 0.518 107 Y N -1.201 119.030 120.300 -0.116 0.000 2.592 107 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 107 Y C -1.046 174.753 175.900 -0.170 0.000 1.136 107 Y CA -1.717 56.291 58.100 -0.154 0.000 1.042 107 Y CB 0.738 39.109 38.460 -0.148 0.000 1.325 107 Y HN -0.252 nan 8.280 nan 0.000 0.457 108 V N -0.719 119.127 119.914 -0.113 0.000 2.532 108 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 108 V C -0.285 175.780 176.094 -0.049 0.000 1.041 108 V CA -0.418 61.784 62.300 -0.162 0.000 0.926 108 V CB 1.730 33.460 31.823 -0.154 0.000 0.992 108 V HN 0.951 nan 8.190 nan 0.000 0.457 109 D N 1.969 122.231 120.400 -0.229 0.000 2.149 109 D HA 0.122 4.762 4.640 -0.000 0.000 0.201 109 D C 0.134 176.180 176.300 -0.423 0.000 0.972 109 D CA 1.355 55.049 54.000 -0.511 0.000 0.835 109 D CB 0.168 40.169 40.800 -1.331 0.000 0.966 109 D HN 0.480 nan 8.370 nan 0.000 0.476 110 L N -0.410 120.700 121.223 -0.189 0.000 2.470 110 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 110 L C -2.067 174.951 176.870 0.246 0.000 0.964 110 L CA -0.848 54.064 54.840 0.120 0.000 0.839 110 L CB 1.731 44.022 42.059 0.386 0.000 1.276 110 L HN -0.227 nan 8.230 nan 0.000 0.403 111 F N 5.587 125.547 119.950 0.017 0.000 2.507 111 F HA 0.716 5.243 4.527 -0.000 0.000 0.328 111 F C -1.297 174.519 175.800 0.028 0.000 1.136 111 F CA -0.882 57.125 58.000 0.012 0.000 0.930 111 F CB 1.428 40.415 39.000 -0.022 0.000 1.166 111 F HN 0.338 nan 8.300 nan 0.000 0.436 112 L N 5.979 127.081 121.223 -0.202 0.000 2.330 112 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 112 L C -0.303 176.410 176.870 -0.261 0.000 1.013 112 L CA -1.093 53.650 54.840 -0.161 0.000 0.816 112 L CB 2.205 44.205 42.059 -0.097 0.000 1.287 112 L HN 0.411 nan 8.230 nan 0.000 0.435 113 I N 1.431 121.941 120.570 -0.100 0.000 2.421 113 I HA -0.015 4.155 4.170 -0.000 0.000 0.291 113 I C 1.304 177.477 176.117 0.094 0.000 1.089 113 I CA 0.155 61.444 61.300 -0.019 0.000 1.354 113 I CB 0.628 38.676 38.000 0.080 0.000 1.413 113 I HN 0.722 nan 8.210 nan 0.000 0.513 114 H N 6.037 125.142 119.070 0.058 0.000 2.319 114 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 114 H C -0.317 174.994 175.328 -0.028 0.000 1.092 114 H CA 1.517 57.617 56.048 0.087 0.000 1.302 114 H CB 0.377 30.350 29.762 0.351 0.000 1.373 114 H HN 0.417 nan 8.280 nan 0.000 0.497 115 F N -1.280 118.869 119.950 0.330 0.000 2.619 115 F HA 0.276 4.803 4.527 -0.000 0.000 0.308 115 F C -2.199 173.728 175.800 0.213 0.000 1.097 115 F CA -2.475 55.657 58.000 0.220 0.000 0.953 115 F CB 2.095 41.100 39.000 0.009 0.000 1.287 115 F HN -0.099 nan 8.300 nan 0.000 0.446 116 P HA 0.271 nan 4.420 nan 0.000 0.220 116 P C -0.713 176.551 177.300 -0.060 0.000 1.806 116 P CA 0.654 63.783 63.100 0.048 0.000 0.976 116 P CB -0.130 31.213 31.700 -0.594 0.000 1.952 117 I N 0.560 121.078 120.570 -0.087 0.000 2.569 117 I HA 0.480 4.649 4.170 -0.000 0.000 0.290 117 I C -0.301 175.406 176.117 -0.684 0.000 1.088 117 I CA -1.088 60.016 61.300 -0.326 0.000 1.047 117 I CB 2.596 40.362 38.000 -0.390 0.000 1.237 117 I HN -0.026 nan 8.210 nan 0.000 0.421 118 A N 6.651 129.225 122.820 -0.411 0.000 2.394 118 A HA 0.694 5.014 4.320 -0.000 0.000 0.333 118 A C -0.801 176.791 177.584 0.013 0.000 1.397 118 A CA -0.308 51.482 52.037 -0.411 0.000 0.884 118 A CB -0.059 18.872 19.000 -0.115 0.000 1.147 118 A HN 0.426 nan 8.150 nan 0.000 0.505 119 F N 1.056 120.909 119.950 -0.161 0.000 2.410 119 F HA 0.330 4.857 4.527 -0.000 0.000 0.334 119 F C 1.080 176.819 175.800 -0.102 0.000 1.134 119 F CA -0.966 56.939 58.000 -0.159 0.000 1.227 119 F CB 0.863 39.737 39.000 -0.209 0.000 1.194 119 F HN 0.577 nan 8.300 nan 0.000 0.571 120 K N 1.918 122.360 120.400 0.069 0.000 2.489 120 K HA 0.001 4.321 4.320 -0.000 0.000 0.278 120 K C -0.375 176.286 176.600 0.101 0.000 1.000 120 K CA -0.230 56.093 56.287 0.060 0.000 1.012 120 K CB 0.175 32.645 32.500 -0.049 0.000 0.903 120 K HN 0.425 nan 8.250 nan 0.000 0.485 121 F N 4.812 124.797 119.950 0.057 0.000 2.572 121 F HA 0.156 4.683 4.527 -0.000 0.000 0.370 121 F C -0.729 175.132 175.800 0.102 0.000 1.103 121 F CA 0.024 58.096 58.000 0.119 0.000 1.286 121 F CB 0.556 39.655 39.000 0.165 0.000 1.105 121 F HN 0.125 nan 8.300 nan 0.000 0.583 122 V N 8.138 127.606 119.914 -0.744 0.000 2.483 122 V HA 0.312 4.432 4.120 -0.000 0.000 0.297 122 V C -2.167 173.413 176.094 -0.857 0.000 1.027 122 V CA -2.006 59.959 62.300 -0.559 0.000 0.855 122 V CB 1.653 33.388 31.823 -0.147 0.000 0.995 122 V HN 0.671 nan 8.190 nan 0.000 0.424 123 P HA 0.168 nan 4.420 nan 0.000 0.264 123 P C 1.166 178.452 177.300 -0.023 0.000 1.183 123 P CA 0.275 63.217 63.100 -0.262 0.000 0.763 123 P CB 0.649 32.347 31.700 -0.003 0.000 0.807 124 I N 2.260 122.886 120.570 0.094 0.000 2.264 124 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 124 I C 1.514 177.686 176.117 0.091 0.000 1.111 124 I CA 1.704 63.075 61.300 0.119 0.000 1.382 124 I CB -0.491 37.494 38.000 -0.024 0.000 1.060 124 I HN 0.442 nan 8.210 nan 0.000 0.418 125 E N 0.414 120.650 120.200 0.059 0.000 2.482 125 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 125 E C 1.684 178.313 176.600 0.049 0.000 1.047 125 E CA 0.450 56.878 56.400 0.046 0.000 0.869 125 E CB -0.233 29.488 29.700 0.035 0.000 0.836 125 E HN 0.482 nan 8.360 nan 0.000 0.520 126 E N 0.724 120.959 120.200 0.058 0.000 2.102 126 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 126 E C 0.151 176.773 176.600 0.038 0.000 0.971 126 E CA 0.551 56.980 56.400 0.048 0.000 0.821 126 E CB 0.444 30.183 29.700 0.065 0.000 0.777 126 E HN -0.043 nan 8.360 nan 0.000 0.460 127 K N -0.599 119.855 120.400 0.090 0.000 2.584 127 K HA 0.140 4.460 4.320 -0.000 0.000 0.260 127 K C -2.354 174.369 176.600 0.205 0.000 0.949 127 K CA -0.533 55.799 56.287 0.075 0.000 0.888 127 K CB 1.158 33.644 32.500 -0.023 0.000 1.330 127 K HN 0.012 nan 8.250 nan 0.000 0.432 128 Y N 4.388 124.707 120.300 0.031 0.000 2.390 128 Y HA 0.383 4.933 4.550 -0.000 0.000 0.324 128 Y C -2.451 173.462 175.900 0.021 0.000 1.151 128 Y CA -1.276 56.864 58.100 0.067 0.000 1.053 128 Y CB 1.430 39.944 38.460 0.091 0.000 1.277 128 Y HN 0.489 nan 8.280 nan 0.000 0.432 129 P HA 0.302 nan 4.420 nan 0.000 0.275 129 P C -2.500 174.603 177.300 -0.329 0.000 1.228 129 P CA -1.315 61.271 63.100 -0.855 0.000 0.786 129 P CB 1.366 32.587 31.700 -0.797 0.000 0.927 130 P HA -0.071 nan 4.420 nan 0.000 0.225 130 P C 1.019 178.301 177.300 -0.030 0.000 1.156 130 P CA 1.216 64.333 63.100 0.028 0.000 0.787 130 P CB -0.056 31.764 31.700 0.201 0.000 0.802 131 G N 1.096 109.742 108.800 -0.257 0.000 2.611 131 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.301 131 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.301 131 G C 0.361 175.367 174.900 0.177 0.000 1.233 131 G CA 0.390 45.287 45.100 -0.338 0.000 0.993 131 G HN 0.140 nan 8.290 nan 0.000 0.553 132 F N 0.667 120.615 119.950 -0.004 0.000 2.797 132 F HA 0.334 4.861 4.527 -0.000 0.000 0.302 132 F C 1.147 176.648 175.800 -0.499 0.000 1.130 132 F CA -0.390 57.464 58.000 -0.243 0.000 1.387 132 F CB -0.859 37.949 39.000 -0.320 0.000 1.107 132 F HN 0.384 nan 8.300 nan 0.000 0.577 133 Y N -0.042 120.134 120.300 -0.206 0.000 2.526 133 Y HA 0.153 4.703 4.550 -0.000 0.000 0.330 133 Y C 0.498 176.226 175.900 -0.287 0.000 1.156 133 Y CA -0.691 57.250 58.100 -0.266 0.000 1.419 133 Y CB 0.621 38.981 38.460 -0.167 0.000 1.250 133 Y HN 0.058 nan 8.280 nan 0.000 0.540 134 C N 4.719 123.426 119.300 -0.989 0.000 3.098 134 C HA 0.393 4.853 4.460 -0.000 0.000 0.265 134 C C 1.295 175.782 174.990 -0.838 0.000 1.572 134 C CA -0.088 58.453 59.018 -0.795 0.000 1.788 134 C CB -0.463 26.864 27.740 -0.687 0.000 2.982 134 C HN 1.248 nan 8.230 nan 0.000 0.532 135 G N 1.832 109.719 108.800 -1.522 0.000 2.157 135 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 135 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 135 G C -0.354 174.321 174.900 -0.375 0.000 0.979 135 G CA 0.635 45.253 45.100 -0.805 0.000 0.650 135 G HN 0.541 nan 8.290 nan 0.000 0.529 136 D N -0.798 119.372 120.400 -0.384 0.000 2.668 136 D HA 0.568 5.208 4.640 -0.000 0.000 0.247 136 D C 1.167 177.431 176.300 -0.059 0.000 1.268 136 D CA 1.450 55.371 54.000 -0.132 0.000 0.842 136 D CB -0.053 40.659 40.800 -0.146 0.000 1.399 136 D HN 1.366 nan 8.370 nan 0.000 0.530 137 G N 2.876 111.737 108.800 0.101 0.000 2.596 137 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.295 137 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.295 137 G C 0.730 175.648 174.900 0.030 0.000 1.240 137 G CA 0.211 45.353 45.100 0.070 0.000 0.985 137 G HN 0.488 nan 8.290 nan 0.000 0.555 138 N N 2.256 120.923 118.700 -0.055 0.000 2.314 138 N HA 0.057 4.797 4.740 -0.000 0.000 0.200 138 N C 0.194 175.538 175.510 -0.277 0.000 1.135 138 N CA 0.069 53.036 53.050 -0.139 0.000 0.835 138 N CB -0.116 38.322 38.487 -0.082 0.000 0.989 138 N HN 0.431 nan 8.380 nan 0.000 0.478 139 N N 0.762 119.318 118.700 -0.239 0.000 2.529 139 N HA 0.135 4.875 4.740 -0.000 0.000 0.278 139 N C -0.376 174.874 175.510 -0.432 0.000 1.146 139 N CA 0.028 52.940 53.050 -0.231 0.000 0.980 139 N CB 0.618 39.030 38.487 -0.125 0.000 1.124 139 N HN -0.055 nan 8.380 nan 0.000 0.458 140 F N 0.687 120.459 119.950 -0.297 0.000 2.420 140 F HA 0.273 4.800 4.527 -0.000 0.000 0.352 140 F C 0.546 176.000 175.800 -0.577 0.000 1.108 140 F CA -0.464 57.213 58.000 -0.539 0.000 1.162 140 F CB 0.819 39.554 39.000 -0.441 0.000 1.118 140 F HN -0.015 nan 8.300 nan 0.000 0.510 141 V N 4.285 123.843 119.914 -0.593 0.000 2.656 141 V HA 0.442 4.562 4.120 -0.000 0.000 0.307 141 V C -0.864 174.905 176.094 -0.542 0.000 1.051 141 V CA -1.186 60.868 62.300 -0.410 0.000 0.893 141 V CB 1.665 33.340 31.823 -0.247 0.000 0.999 141 V HN 0.519 nan 8.190 nan 0.000 0.426 142 Y N 1.079 121.418 120.300 0.066 0.000 2.621 142 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 142 Y C 0.346 176.285 175.900 0.064 0.000 1.074 142 Y CA -1.049 57.109 58.100 0.097 0.000 1.149 142 Y CB 1.573 40.080 38.460 0.078 0.000 1.302 142 Y HN 0.567 nan 8.280 nan 0.000 0.501 143 E N 0.377 120.714 120.200 0.229 0.000 2.238 143 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 143 E C -1.548 175.127 176.600 0.124 0.000 0.887 143 E CA -0.949 55.541 56.400 0.149 0.000 0.769 143 E CB 1.574 31.358 29.700 0.140 0.000 1.187 143 E HN 0.461 nan 8.360 nan 0.000 0.416 144 D N 2.246 122.703 120.400 0.095 0.000 2.551 144 D HA 0.122 4.762 4.640 -0.000 0.000 0.223 144 D C -0.821 175.525 176.300 0.076 0.000 1.144 144 D CA 0.200 54.242 54.000 0.071 0.000 1.025 144 D CB 0.394 41.226 40.800 0.053 0.000 1.085 144 D HN 0.019 nan 8.370 nan 0.000 0.506 145 V N 3.262 123.232 119.914 0.093 0.000 2.349 145 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 145 V C -2.017 174.149 176.094 0.119 0.000 1.014 145 V CA -1.680 60.689 62.300 0.115 0.000 0.826 145 V CB 1.645 33.566 31.823 0.163 0.000 1.009 145 V HN 0.151 nan 8.190 nan 0.000 0.431 146 P HA 0.218 nan 4.420 nan 0.000 0.269 146 P C 1.211 178.588 177.300 0.128 0.000 1.215 146 P CA -0.388 62.761 63.100 0.083 0.000 0.780 146 P CB 0.711 32.448 31.700 0.061 0.000 0.898 147 I N 1.252 121.897 120.570 0.126 0.000 2.151 147 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 147 I C 2.064 178.309 176.117 0.213 0.000 1.080 147 I CA 1.579 62.992 61.300 0.190 0.000 1.339 147 I CB -1.436 36.674 38.000 0.184 0.000 1.039 147 I HN 0.388 nan 8.210 nan 0.000 0.409 148 L N 0.863 122.186 121.223 0.166 0.000 2.127 148 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 148 L C 2.495 179.488 176.870 0.205 0.000 1.089 148 L CA 1.786 56.742 54.840 0.193 0.000 0.757 148 L CB -0.634 41.499 42.059 0.122 0.000 0.899 148 L HN 0.217 nan 8.230 nan 0.000 0.434 149 E N -0.911 119.380 120.200 0.152 0.000 2.077 149 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 149 E C 2.076 178.753 176.600 0.127 0.000 0.989 149 E CA 1.821 58.296 56.400 0.124 0.000 0.800 149 E CB -0.455 29.307 29.700 0.103 0.000 0.746 149 E HN 0.524 nan 8.360 nan 0.000 0.452 150 T N 0.984 115.624 114.554 0.143 0.000 2.777 150 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 150 T C 1.394 176.163 174.700 0.116 0.000 1.040 150 T CA 0.860 63.019 62.100 0.098 0.000 1.141 150 T CB -0.312 68.561 68.868 0.008 0.000 0.868 150 T HN 0.384 nan 8.240 nan 0.000 0.444 151 W N 2.338 123.648 121.300 0.017 0.000 2.358 151 W HA -0.115 4.545 4.660 -0.000 0.000 0.303 151 W C 1.891 178.428 176.519 0.029 0.000 1.208 151 W CA 1.202 58.559 57.345 0.020 0.000 1.274 151 W CB -0.163 29.317 29.460 0.032 0.000 1.138 151 W HN 0.266 nan 8.180 nan 0.000 0.515 152 K N -0.003 120.467 120.400 0.117 0.000 2.147 152 K HA -0.135 4.184 4.320 -0.000 0.000 0.205 152 K C 2.232 178.805 176.600 -0.046 0.000 1.049 152 K CA 1.422 57.727 56.287 0.031 0.000 0.936 152 K CB -0.436 32.113 32.500 0.083 0.000 0.722 152 K HN 0.066 nan 8.250 nan 0.000 0.446 153 A N 1.207 124.011 122.820 -0.027 0.000 1.930 153 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 153 A C 2.053 179.586 177.584 -0.086 0.000 1.175 153 A CA 1.077 53.095 52.037 -0.033 0.000 0.627 153 A CB -0.448 18.556 19.000 0.007 0.000 0.815 153 A HN 0.141 nan 8.150 nan 0.000 0.443 154 L N -0.827 120.293 121.223 -0.172 0.000 2.072 154 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 154 L C 2.544 179.229 176.870 -0.309 0.000 1.079 154 L CA 1.422 56.113 54.840 -0.249 0.000 0.752 154 L CB -0.584 41.209 42.059 -0.443 0.000 0.906 154 L HN 0.457 nan 8.230 nan 0.000 0.436 155 E N 0.382 120.350 120.200 -0.387 0.000 2.118 155 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 155 E C 2.137 178.655 176.600 -0.137 0.000 0.992 155 E CA 1.229 57.469 56.400 -0.267 0.000 0.804 155 E CB -0.002 29.585 29.700 -0.189 0.000 0.741 155 E HN 0.455 nan 8.360 nan 0.000 0.458 156 K N 0.544 120.881 120.400 -0.104 0.000 2.097 156 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 156 K C 2.177 178.736 176.600 -0.069 0.000 1.049 156 K CA 0.926 57.174 56.287 -0.065 0.000 0.933 156 K CB -0.135 32.337 32.500 -0.046 0.000 0.717 156 K HN 0.119 nan 8.250 nan 0.000 0.442 157 L N 0.751 121.924 121.223 -0.084 0.000 2.201 157 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 157 L C 2.287 179.105 176.870 -0.086 0.000 1.105 157 L CA 0.584 55.375 54.840 -0.082 0.000 0.775 157 L CB -0.367 41.642 42.059 -0.084 0.000 0.913 157 L HN -0.017 nan 8.230 nan 0.000 0.440 158 V N 0.035 119.891 119.914 -0.096 0.000 2.358 158 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 158 V C 2.741 178.799 176.094 -0.060 0.000 1.047 158 V CA 1.744 63.996 62.300 -0.080 0.000 1.035 158 V CB -0.718 31.056 31.823 -0.081 0.000 0.658 158 V HN 0.471 nan 8.190 nan 0.000 0.452 159 A N -0.002 122.785 122.820 -0.054 0.000 1.972 159 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 159 A C 2.221 179.780 177.584 -0.042 0.000 1.169 159 A CA 1.826 53.839 52.037 -0.040 0.000 0.635 159 A CB -0.576 18.404 19.000 -0.033 0.000 0.810 159 A HN 0.592 nan 8.150 nan 0.000 0.446 160 A N -1.860 120.932 122.820 -0.048 0.000 2.235 160 A HA 0.400 4.720 4.320 -0.000 0.000 0.208 160 A C 1.838 179.392 177.584 -0.050 0.000 1.172 160 A CA 1.203 53.213 52.037 -0.045 0.000 0.786 160 A CB -0.975 17.998 19.000 -0.046 0.000 0.804 160 A HN 1.867 nan 8.150 nan 0.000 0.479 161 G N -0.555 108.209 108.800 -0.061 0.000 2.179 161 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 161 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 161 G C 0.914 175.775 174.900 -0.065 0.000 0.977 161 G CA 0.804 45.858 45.100 -0.077 0.000 0.641 161 G HN 0.540 nan 8.290 nan 0.000 0.533 162 K N -0.644 119.722 120.400 -0.058 0.000 2.365 162 K HA 0.380 4.700 4.320 -0.000 0.000 0.197 162 K C 0.757 177.322 176.600 -0.059 0.000 1.042 162 K CA 0.657 56.915 56.287 -0.048 0.000 0.987 162 K CB 0.365 32.809 32.500 -0.092 0.000 0.779 162 K HN 0.516 nan 8.250 nan 0.000 0.484 163 I N 0.558 121.080 120.570 -0.080 0.000 2.569 163 I HA 0.132 4.301 4.170 -0.000 0.000 0.290 163 I C 0.408 176.465 176.117 -0.101 0.000 1.088 163 I CA -0.708 60.543 61.300 -0.082 0.000 1.047 163 I CB 2.197 40.145 38.000 -0.086 0.000 1.237 163 I HN -0.251 nan 8.210 nan 0.000 0.421 164 K N 2.165 122.477 120.400 -0.146 0.000 2.078 164 K HA 0.248 4.568 4.320 -0.000 0.000 0.203 164 K C 0.270 176.810 176.600 -0.101 0.000 1.043 164 K CA 0.821 56.946 56.287 -0.271 0.000 0.960 164 K CB 0.123 32.249 32.500 -0.623 0.000 0.761 164 K HN 0.531 nan 8.250 nan 0.000 0.448 165 S N 0.762 116.437 115.700 -0.043 0.000 2.542 165 S HA 0.605 5.075 4.470 -0.000 0.000 0.293 165 S C -0.067 174.588 174.600 0.092 0.000 1.089 165 S CA -0.915 57.341 58.200 0.094 0.000 0.961 165 S CB 1.921 65.236 63.200 0.191 0.000 1.062 165 S HN 0.246 nan 8.310 nan 0.000 0.483 166 I N -0.844 119.785 120.570 0.099 0.000 2.785 166 I HA 1.050 5.220 4.170 -0.000 0.000 0.302 166 I C 0.151 176.431 176.117 0.272 0.000 1.069 166 I CA -0.873 60.468 61.300 0.068 0.000 1.045 166 I CB 2.011 39.842 38.000 -0.283 0.000 1.236 166 I HN 0.756 nan 8.210 nan 0.000 0.429 167 G N 2.397 111.379 108.800 0.303 0.000 2.634 167 G HA2 0.658 4.618 3.960 -0.000 0.000 0.309 167 G HA3 0.658 4.618 3.960 -0.000 0.000 0.309 167 G C -1.303 173.689 174.900 0.154 0.000 1.299 167 G CA -0.177 45.101 45.100 0.295 0.000 0.798 167 G HN 1.147 nan 8.290 nan 0.000 0.490 168 V N -2.846 116.997 119.914 -0.117 0.000 3.102 168 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 168 V C -0.415 175.550 176.094 -0.215 0.000 1.135 168 V CA -0.560 61.523 62.300 -0.362 0.000 1.022 168 V CB 1.447 32.531 31.823 -1.231 0.000 1.056 168 V HN 1.342 nan 8.190 nan 0.000 0.436 169 S N 1.809 117.438 115.700 -0.118 0.000 2.548 169 S HA 0.587 5.057 4.470 -0.000 0.000 0.286 169 S C -0.038 174.676 174.600 0.190 0.000 1.098 169 S CA -0.137 58.088 58.200 0.041 0.000 0.930 169 S CB 0.952 64.148 63.200 -0.007 0.000 1.070 169 S HN 1.285 nan 8.310 nan 0.000 0.480 170 N N 1.068 119.928 118.700 0.267 0.000 2.747 170 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 170 N C -1.392 174.404 175.510 0.477 0.000 1.107 170 N CA 0.795 54.085 53.050 0.400 0.000 0.707 170 N CB -1.459 37.104 38.487 0.127 0.000 1.054 170 N HN 0.449 nan 8.380 nan 0.000 0.555 171 F N 1.431 121.462 119.950 0.134 0.000 2.415 171 F HA 0.463 4.990 4.527 -0.000 0.000 0.348 171 F C -1.450 174.423 175.800 0.122 0.000 1.119 171 F CA -2.129 55.915 58.000 0.073 0.000 1.069 171 F CB 1.080 40.096 39.000 0.027 0.000 1.124 171 F HN -0.091 nan 8.300 nan 0.000 0.472 172 P HA 0.217 nan 4.420 nan 0.000 0.279 172 P C 0.647 178.004 177.300 0.096 0.000 1.276 172 P CA -0.262 62.936 63.100 0.163 0.000 0.801 172 P CB 0.969 32.726 31.700 0.096 0.000 1.127 173 G N 0.579 109.402 108.800 0.037 0.000 2.491 173 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 173 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 173 G C 1.636 176.446 174.900 -0.149 0.000 1.180 173 G CA 1.379 46.438 45.100 -0.070 0.000 0.774 173 G HN 0.602 nan 8.290 nan 0.000 0.562 174 A N -0.005 122.729 122.820 -0.143 0.000 1.940 174 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 174 A C 2.388 179.915 177.584 -0.095 0.000 1.176 174 A CA 1.776 53.727 52.037 -0.143 0.000 0.631 174 A CB -0.397 18.529 19.000 -0.125 0.000 0.814 174 A HN 0.400 nan 8.150 nan 0.000 0.446 175 L N -1.084 120.091 121.223 -0.080 0.000 2.072 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 175 L C 2.250 179.177 176.870 0.096 0.000 1.079 175 L CA 1.680 56.470 54.840 -0.085 0.000 0.752 175 L CB -0.529 41.349 42.059 -0.301 0.000 0.906 175 L HN 0.399 nan 8.230 nan 0.000 0.436 176 L N -1.165 120.179 121.223 0.203 0.000 2.056 176 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 176 L C 2.292 179.256 176.870 0.156 0.000 1.078 176 L CA 1.669 56.660 54.840 0.251 0.000 0.749 176 L CB -0.884 41.347 42.059 0.287 0.000 0.901 176 L HN 0.316 nan 8.230 nan 0.000 0.433 177 L N -0.098 121.188 121.223 0.104 0.000 2.012 177 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 177 L C 2.168 179.057 176.870 0.031 0.000 1.073 177 L CA 2.389 57.273 54.840 0.072 0.000 0.748 177 L CB -1.095 40.878 42.059 -0.143 0.000 0.891 177 L HN 0.468 nan 8.230 nan 0.000 0.431 178 D N -1.241 119.156 120.400 -0.005 0.000 2.117 178 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 178 D C 2.124 178.413 176.300 -0.018 0.000 0.987 178 D CA 1.257 55.248 54.000 -0.014 0.000 0.829 178 D CB -0.137 40.645 40.800 -0.029 0.000 0.961 178 D HN 0.310 nan 8.370 nan 0.000 0.460 179 L N 0.274 121.485 121.223 -0.021 0.000 2.046 179 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 179 L C 2.041 178.811 176.870 -0.167 0.000 1.077 179 L CA 1.494 56.263 54.840 -0.118 0.000 0.747 179 L CB -0.686 41.261 42.059 -0.187 0.000 0.896 179 L HN 0.165 nan 8.230 nan 0.000 0.432 180 L N -0.789 120.374 121.223 -0.099 0.000 2.187 180 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 180 L C 2.719 179.570 176.870 -0.032 0.000 1.100 180 L CA 1.240 56.038 54.840 -0.069 0.000 0.765 180 L CB -0.450 41.614 42.059 0.009 0.000 0.904 180 L HN 0.285 nan 8.230 nan 0.000 0.437 181 R N -0.637 119.854 120.500 -0.016 0.000 2.090 181 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 181 R C 2.146 178.447 176.300 0.002 0.000 1.110 181 R CA 1.177 57.277 56.100 -0.001 0.000 0.973 181 R CB -0.394 29.907 30.300 0.001 0.000 0.869 181 R HN 0.381 nan 8.270 nan 0.000 0.440 182 G N 0.023 108.819 108.800 -0.007 0.000 2.986 182 G HA2 0.215 4.175 3.960 -0.000 0.000 0.213 182 G HA3 0.215 4.175 3.960 -0.000 0.000 0.213 182 G C 0.178 175.110 174.900 0.053 0.000 1.156 182 G CA 0.042 45.156 45.100 0.023 0.000 0.763 182 G HN 0.306 nan 8.290 nan 0.000 0.547 183 A N 0.011 122.838 122.820 0.012 0.000 2.388 183 A HA 0.563 4.883 4.320 -0.000 0.000 0.257 183 A C 1.317 178.995 177.584 0.156 0.000 1.095 183 A CA 0.331 52.432 52.037 0.108 0.000 0.791 183 A CB 0.666 19.625 19.000 -0.069 0.000 1.029 183 A HN 0.085 nan 8.150 nan 0.000 0.489 184 T N 1.984 116.675 114.554 0.229 0.000 2.983 184 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 184 T C 0.598 175.398 174.700 0.165 0.000 1.037 184 T CA 0.833 63.023 62.100 0.149 0.000 1.142 184 T CB -0.151 68.787 68.868 0.117 0.000 0.876 184 T HN 0.520 nan 8.240 nan 0.000 0.455 185 I N 2.654 123.379 120.570 0.259 0.000 2.307 185 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 185 I C -0.130 176.223 176.117 0.392 0.000 1.021 185 I CA -0.922 60.527 61.300 0.248 0.000 1.224 185 I CB 0.920 39.027 38.000 0.179 0.000 1.376 185 I HN -0.161 nan 8.210 nan 0.000 0.470 186 K N 8.004 128.537 120.400 0.222 0.000 2.436 186 K HA 0.188 4.508 4.320 -0.000 0.000 0.275 186 K C -2.193 174.540 176.600 0.222 0.000 0.999 186 K CA -1.600 54.773 56.287 0.143 0.000 0.980 186 K CB 0.146 32.673 32.500 0.046 0.000 0.919 186 K HN 0.303 nan 8.250 nan 0.000 0.484 187 P HA -0.013 nan 4.420 nan 0.000 0.267 187 P C -0.147 177.208 177.300 0.092 0.000 1.209 187 P CA 0.157 63.323 63.100 0.109 0.000 0.763 187 P CB 0.716 32.195 31.700 -0.368 0.000 0.816 188 A N 4.125 127.045 122.820 0.167 0.000 2.067 188 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 188 A C 0.870 178.488 177.584 0.056 0.000 1.156 188 A CA 1.011 53.111 52.037 0.104 0.000 0.683 188 A CB 0.092 19.182 19.000 0.150 0.000 0.808 188 A HN 0.448 nan 8.150 nan 0.000 0.455 189 V N -0.164 119.783 119.914 0.055 0.000 2.841 189 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 189 V C -1.359 174.720 176.094 -0.024 0.000 1.090 189 V CA -0.660 61.651 62.300 0.019 0.000 0.930 189 V CB 1.871 33.729 31.823 0.059 0.000 1.014 189 V HN 0.332 nan 8.190 nan 0.000 0.425 190 L N 4.020 125.219 121.223 -0.041 0.000 2.316 190 L HA 0.593 4.933 4.340 -0.000 0.000 0.280 190 L C -0.394 176.470 176.870 -0.010 0.000 1.006 190 L CA 0.191 55.005 54.840 -0.045 0.000 0.836 190 L CB 1.472 43.509 42.059 -0.037 0.000 1.221 190 L HN 0.811 nan 8.230 nan 0.000 0.418 191 Q N 4.803 124.622 119.800 0.031 0.000 2.347 191 Q HA 0.705 5.045 4.340 -0.000 0.000 0.262 191 Q C -1.381 174.710 176.000 0.152 0.000 0.980 191 Q CA -0.641 55.222 55.803 0.099 0.000 0.867 191 Q CB 1.444 30.266 28.738 0.141 0.000 1.242 191 Q HN 0.692 nan 8.270 nan 0.000 0.453 192 V N 0.219 120.146 119.914 0.020 0.000 3.130 192 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 192 V C -0.551 175.109 176.094 -0.723 0.000 1.158 192 V CA -1.245 60.947 62.300 -0.181 0.000 1.029 192 V CB 1.758 33.531 31.823 -0.082 0.000 1.057 192 V HN 0.846 nan 8.190 nan 0.000 0.436 193 E N 1.215 120.739 120.200 -1.127 0.000 2.417 193 E HA 0.224 4.574 4.350 -0.000 0.000 0.261 193 E C -1.150 175.244 176.600 -0.342 0.000 1.000 193 E CA 0.268 56.085 56.400 -0.973 0.000 0.919 193 E CB 0.209 29.666 29.700 -0.405 0.000 0.955 193 E HN 0.922 nan 8.360 nan 0.000 0.455 194 H N 3.742 122.646 119.070 -0.276 0.000 3.224 194 H HA 0.297 4.853 4.556 -0.000 0.000 0.331 194 H C -1.617 173.742 175.328 0.050 0.000 1.002 194 H CA -0.504 55.439 56.048 -0.175 0.000 1.473 194 H CB 0.469 30.168 29.762 -0.105 0.000 1.830 194 H HN 0.678 nan 8.280 nan 0.000 0.485 195 H N 1.607 120.609 119.070 -0.113 0.000 2.981 195 H HA 0.315 4.871 4.556 -0.000 0.000 0.327 195 H C -2.706 172.421 175.328 -0.333 0.000 1.342 195 H CA -2.490 53.504 56.048 -0.091 0.000 1.123 195 H CB 0.425 30.178 29.762 -0.014 0.000 1.851 195 H HN 0.230 nan 8.280 nan 0.000 0.531 196 P HA -0.167 nan 4.420 nan 0.000 0.220 196 P C 0.301 177.452 177.300 -0.248 0.000 1.144 196 P CA 1.470 64.137 63.100 -0.721 0.000 0.800 196 P CB -0.058 31.058 31.700 -0.973 0.000 0.772 197 Y N -2.013 118.379 120.300 0.155 0.000 2.523 197 Y HA 0.262 4.812 4.550 -0.000 0.000 0.279 197 Y C 1.139 177.044 175.900 0.009 0.000 1.139 197 Y CA -0.150 58.027 58.100 0.128 0.000 1.296 197 Y CB -0.174 38.415 38.460 0.215 0.000 1.045 197 Y HN -0.127 nan 8.280 nan 0.000 0.538 198 L N 0.250 121.429 121.223 -0.075 0.000 2.489 198 L HA 0.333 4.673 4.340 -0.000 0.000 0.257 198 L C 0.243 176.960 176.870 -0.255 0.000 1.215 198 L CA 0.116 54.807 54.840 -0.247 0.000 0.915 198 L CB 0.851 42.653 42.059 -0.429 0.000 1.146 198 L HN -0.009 nan 8.230 nan 0.000 0.494 199 Q N 0.884 120.643 119.800 -0.068 0.000 2.302 199 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 199 Q C -0.115 175.973 176.000 0.147 0.000 0.936 199 Q CA 0.241 56.083 55.803 0.064 0.000 0.886 199 Q CB 0.183 29.038 28.738 0.195 0.000 0.986 199 Q HN 0.670 nan 8.270 nan 0.000 0.487 200 Q N 0.870 120.703 119.800 0.055 0.000 2.402 200 Q HA -0.190 4.150 4.340 -0.000 0.000 0.356 200 Q C -1.792 174.245 176.000 0.062 0.000 1.344 200 Q CA 0.153 55.979 55.803 0.039 0.000 1.062 200 Q CB -0.836 27.910 28.738 0.013 0.000 1.268 200 Q HN 0.406 nan 8.270 nan 0.000 0.383 201 P HA -0.222 nan 4.420 nan 0.000 0.216 201 P C 0.684 177.997 177.300 0.020 0.000 1.150 201 P CA 1.350 64.476 63.100 0.043 0.000 0.843 201 P CB 0.157 31.884 31.700 0.045 0.000 0.787 202 K N -0.830 119.586 120.400 0.025 0.000 2.097 202 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 202 K C 2.237 178.878 176.600 0.068 0.000 1.050 202 K CA 0.701 57.008 56.287 0.033 0.000 0.938 202 K CB -0.652 31.858 32.500 0.016 0.000 0.718 202 K HN 0.055 nan 8.250 nan 0.000 0.442 203 L N 1.433 122.691 121.223 0.059 0.000 2.027 203 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 203 L C 1.904 178.823 176.870 0.081 0.000 1.074 203 L CA 1.518 56.418 54.840 0.099 0.000 0.745 203 L CB -0.278 41.820 42.059 0.065 0.000 0.898 203 L HN 0.096 nan 8.230 nan 0.000 0.433 204 I N -0.145 120.422 120.570 -0.004 0.000 2.163 204 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 204 I C 2.545 178.618 176.117 -0.074 0.000 1.085 204 I CA 1.652 62.899 61.300 -0.089 0.000 1.347 204 I CB -1.220 36.690 38.000 -0.150 0.000 1.044 204 I HN 0.521 nan 8.210 nan 0.000 0.408 205 E N 0.591 120.773 120.200 -0.030 0.000 2.051 205 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 205 E C 2.336 178.929 176.600 -0.012 0.000 0.991 205 E CA 1.310 57.692 56.400 -0.030 0.000 0.799 205 E CB -0.230 29.468 29.700 -0.003 0.000 0.748 205 E HN 0.337 nan 8.360 nan 0.000 0.449 206 F N 1.310 121.227 119.950 -0.056 0.000 2.095 206 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 206 F C 2.051 177.820 175.800 -0.052 0.000 1.104 206 F CA 1.810 59.782 58.000 -0.047 0.000 1.232 206 F CB -0.714 38.264 39.000 -0.037 0.000 0.987 206 F HN 0.061 nan 8.300 nan 0.000 0.475 207 A N 0.187 122.806 122.820 -0.335 0.000 1.902 207 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 207 A C 2.166 179.543 177.584 -0.346 0.000 1.181 207 A CA 1.884 53.674 52.037 -0.411 0.000 0.623 207 A CB -0.930 17.987 19.000 -0.138 0.000 0.818 207 A HN 0.650 nan 8.150 nan 0.000 0.443 208 Q N -0.853 118.804 119.800 -0.239 0.000 2.119 208 Q HA -0.135 4.204 4.340 -0.000 0.000 0.201 208 Q C 2.124 178.003 176.000 -0.201 0.000 0.972 208 Q CA 1.461 57.147 55.803 -0.195 0.000 0.847 208 Q CB -0.159 28.483 28.738 -0.160 0.000 0.903 208 Q HN 0.693 nan 8.270 nan 0.000 0.433 209 K N 0.501 120.767 120.400 -0.224 0.000 2.211 209 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 209 K C 1.510 177.967 176.600 -0.238 0.000 1.050 209 K CA 0.898 57.071 56.287 -0.189 0.000 0.945 209 K CB 0.057 32.473 32.500 -0.140 0.000 0.732 209 K HN 0.112 nan 8.250 nan 0.000 0.451 210 A N 0.067 122.652 122.820 -0.391 0.000 2.278 210 A HA 0.209 4.529 4.320 -0.000 0.000 0.212 210 A C 1.149 178.592 177.584 -0.234 0.000 1.213 210 A CA 0.702 52.518 52.037 -0.369 0.000 0.840 210 A CB -0.298 18.314 19.000 -0.646 0.000 0.866 210 A HN 0.487 nan 8.150 nan 0.000 0.489 211 G N -1.496 107.187 108.800 -0.194 0.000 2.143 211 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.249 211 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.249 211 G C 0.133 174.962 174.900 -0.119 0.000 0.981 211 G CA 0.216 45.238 45.100 -0.131 0.000 0.665 211 G HN 0.796 nan 8.290 nan 0.000 0.528 212 V N 1.392 121.212 119.914 -0.157 0.000 2.465 212 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 212 V C 0.970 176.999 176.094 -0.109 0.000 1.045 212 V CA -0.012 62.216 62.300 -0.120 0.000 0.938 212 V CB 1.550 33.288 31.823 -0.143 0.000 0.986 212 V HN 0.276 nan 8.190 nan 0.000 0.467 213 T N 6.439 120.949 114.554 -0.073 0.000 2.832 213 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 213 T C 0.015 174.666 174.700 -0.081 0.000 0.968 213 T CA -0.120 61.935 62.100 -0.075 0.000 1.107 213 T CB 0.260 69.099 68.868 -0.049 0.000 0.916 213 T HN 0.266 nan 8.240 nan 0.000 0.517 214 I N 3.566 124.070 120.570 -0.111 0.000 2.342 214 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 214 I C 0.796 176.853 176.117 -0.101 0.000 1.010 214 I CA -0.260 60.965 61.300 -0.126 0.000 1.308 214 I CB 0.993 38.868 38.000 -0.209 0.000 1.400 214 I HN 0.539 nan 8.210 nan 0.000 0.488 215 T N 5.954 120.474 114.554 -0.057 0.000 2.770 215 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 215 T C 0.175 174.878 174.700 0.005 0.000 0.988 215 T CA -0.448 61.644 62.100 -0.014 0.000 0.957 215 T CB 1.463 70.353 68.868 0.036 0.000 0.930 215 T HN 0.704 nan 8.240 nan 0.000 0.443 216 A N 3.563 126.390 122.820 0.011 0.000 2.327 216 A HA 0.718 5.038 4.320 -0.000 0.000 0.283 216 A C -0.765 176.924 177.584 0.174 0.000 1.127 216 A CA -0.533 51.539 52.037 0.058 0.000 0.810 216 A CB 0.094 19.162 19.000 0.114 0.000 1.066 216 A HN 0.851 nan 8.150 nan 0.000 0.492 217 Y N -0.658 119.735 120.300 0.154 0.000 2.536 217 Y HA 0.612 5.161 4.550 -0.000 0.000 0.347 217 Y C 0.233 176.292 175.900 0.265 0.000 1.000 217 Y CA -1.409 56.794 58.100 0.171 0.000 1.051 217 Y CB 0.970 39.534 38.460 0.173 0.000 1.259 217 Y HN 0.878 nan 8.280 nan 0.000 0.468 218 S N 0.982 117.026 115.700 0.574 0.000 3.783 218 S HA -0.237 4.233 4.470 -0.000 0.000 0.360 218 S C 0.885 175.695 174.600 0.350 0.000 1.006 218 S CA 0.881 59.405 58.200 0.540 0.000 1.115 218 S CB -1.847 61.912 63.200 0.931 0.000 0.893 218 S HN 0.781 nan 8.310 nan 0.000 0.475 219 S N -0.429 115.318 115.700 0.079 0.000 2.469 219 S HA 0.022 4.492 4.470 -0.000 0.000 0.238 219 S C 0.934 175.514 174.600 -0.034 0.000 0.998 219 S CA 0.867 59.051 58.200 -0.026 0.000 0.957 219 S CB -0.225 62.817 63.200 -0.263 0.000 0.764 219 S HN 0.760 nan 8.310 nan 0.000 0.514 220 F N 1.310 121.313 119.950 0.088 0.000 2.645 220 F HA 0.280 4.806 4.527 -0.000 0.000 0.300 220 F C 1.866 177.575 175.800 -0.152 0.000 1.115 220 F CA -0.338 57.600 58.000 -0.103 0.000 1.355 220 F CB -0.268 38.748 39.000 0.027 0.000 1.026 220 F HN 0.319 nan 8.300 nan 0.000 0.536 221 G N 2.569 111.393 108.800 0.039 0.000 2.596 221 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.304 221 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.304 221 G C -1.219 173.524 174.900 -0.261 0.000 1.189 221 G CA 0.238 45.171 45.100 -0.278 0.000 0.986 221 G HN 0.236 nan 8.290 nan 0.000 0.548 222 P HA -0.068 nan 4.420 nan 0.000 0.221 222 P C 1.558 178.788 177.300 -0.117 0.000 1.150 222 P CA 1.999 64.606 63.100 -0.823 0.000 0.800 222 P CB -0.098 31.220 31.700 -0.637 0.000 0.787 223 Q N 1.252 121.073 119.800 0.035 0.000 2.065 223 Q HA -0.224 4.116 4.340 -0.000 0.000 0.213 223 Q C 2.493 178.542 176.000 0.082 0.000 1.012 223 Q CA 2.819 58.706 55.803 0.139 0.000 0.876 223 Q CB -1.489 27.440 28.738 0.318 0.000 0.954 223 Q HN 0.227 nan 8.270 nan 0.000 0.413 224 S N -1.458 114.281 115.700 0.065 0.000 2.419 224 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 224 S C 1.425 175.789 174.600 -0.393 0.000 1.019 224 S CA 1.223 59.302 58.200 -0.201 0.000 0.982 224 S CB -0.353 62.675 63.200 -0.287 0.000 0.789 224 S HN 0.457 nan 8.310 nan 0.000 0.490 225 F N 1.292 121.214 119.950 -0.046 0.000 2.664 225 F HA 0.197 4.724 4.527 -0.000 0.000 0.296 225 F C 2.272 178.058 175.800 -0.025 0.000 1.125 225 F CA 0.484 58.480 58.000 -0.007 0.000 1.444 225 F CB -0.539 38.503 39.000 0.070 0.000 1.114 225 F HN 0.194 nan 8.300 nan 0.000 0.576 226 V N -0.272 119.698 119.914 0.092 0.000 2.515 226 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 226 V C 1.944 178.049 176.094 0.018 0.000 1.058 226 V CA 2.066 64.401 62.300 0.058 0.000 1.064 226 V CB -1.100 30.745 31.823 0.037 0.000 0.675 226 V HN 0.536 nan 8.190 nan 0.000 0.461 227 E N 0.595 120.772 120.200 -0.037 0.000 2.409 227 E HA -0.151 4.198 4.350 -0.000 0.000 0.198 227 E C 1.858 178.420 176.600 -0.064 0.000 1.024 227 E CA 1.336 57.696 56.400 -0.067 0.000 0.861 227 E CB -0.382 29.244 29.700 -0.123 0.000 0.788 227 E HN 0.649 nan 8.360 nan 0.000 0.521 228 M N 0.454 120.031 119.600 -0.038 0.000 2.495 228 M HA 0.125 4.605 4.480 -0.000 0.000 0.237 228 M C 0.058 176.399 176.300 0.068 0.000 1.131 228 M CA 0.016 55.317 55.300 0.002 0.000 1.032 228 M CB -0.086 32.538 32.600 0.041 0.000 1.513 228 M HN -0.003 nan 8.290 nan 0.000 0.488 229 N N 2.050 120.789 118.700 0.065 0.000 2.747 229 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 229 N C -0.201 175.382 175.510 0.123 0.000 1.107 229 N CA 0.430 53.526 53.050 0.078 0.000 0.707 229 N CB -0.654 37.868 38.487 0.059 0.000 1.054 229 N HN 0.558 nan 8.380 nan 0.000 0.555 230 Q N -0.673 119.229 119.800 0.171 0.000 2.296 230 Q HA 0.336 4.676 4.340 -0.000 0.000 0.262 230 Q C 1.521 177.625 176.000 0.173 0.000 0.981 230 Q CA 0.487 56.420 55.803 0.217 0.000 0.905 230 Q CB 0.458 29.389 28.738 0.322 0.000 1.186 230 Q HN 0.428 nan 8.270 nan 0.000 0.399 231 G N 4.159 113.053 108.800 0.157 0.000 2.402 231 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 231 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 231 G C 1.267 176.250 174.900 0.138 0.000 1.162 231 G CA 0.625 45.802 45.100 0.127 0.000 0.777 231 G HN 0.778 nan 8.290 nan 0.000 0.539 232 R N 0.557 121.162 120.500 0.174 0.000 2.083 232 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 232 R C 2.831 179.288 176.300 0.261 0.000 1.137 232 R CA 1.699 57.918 56.100 0.197 0.000 0.951 232 R CB -0.432 29.997 30.300 0.215 0.000 0.851 232 R HN 0.282 nan 8.270 nan 0.000 0.434 233 A N 0.932 123.906 122.820 0.256 0.000 1.902 233 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 233 A C 2.228 179.851 177.584 0.065 0.000 1.181 233 A CA 1.162 53.246 52.037 0.078 0.000 0.623 233 A CB -0.518 18.461 19.000 -0.036 0.000 0.818 233 A HN 0.368 nan 8.150 nan 0.000 0.443 234 L N -0.138 121.138 121.223 0.088 0.000 2.131 234 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 234 L C 1.675 178.583 176.870 0.062 0.000 1.092 234 L CA 1.029 55.910 54.840 0.067 0.000 0.759 234 L CB -0.481 41.618 42.059 0.068 0.000 0.903 234 L HN 0.367 nan 8.230 nan 0.000 0.435 235 N N -1.019 117.725 118.700 0.074 0.000 2.515 235 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 235 N C 0.226 175.764 175.510 0.046 0.000 1.109 235 N CA 0.441 53.525 53.050 0.056 0.000 0.903 235 N CB -0.015 38.505 38.487 0.055 0.000 0.969 235 N HN 0.202 nan 8.380 nan 0.000 0.450 236 T N 2.620 117.215 114.554 0.069 0.000 2.767 236 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 236 T C -2.429 172.306 174.700 0.058 0.000 0.963 236 T CA -1.270 60.858 62.100 0.047 0.000 1.019 236 T CB 1.809 70.762 68.868 0.141 0.000 0.923 236 T HN -0.071 nan 8.240 nan 0.000 0.468 237 P HA 0.127 nan 4.420 nan 0.000 0.268 237 P C 0.418 177.843 177.300 0.208 0.000 1.204 237 P CA -0.281 62.876 63.100 0.094 0.000 0.768 237 P CB 0.180 31.919 31.700 0.064 0.000 0.842 238 T N 0.474 115.132 114.554 0.172 0.000 2.900 238 T HA 0.110 4.460 4.350 -0.000 0.000 0.307 238 T C 1.284 176.079 174.700 0.158 0.000 1.065 238 T CA -0.346 61.861 62.100 0.178 0.000 1.105 238 T CB 0.199 69.183 68.868 0.194 0.000 0.979 238 T HN 0.174 nan 8.240 nan 0.000 0.544 239 L N 0.710 121.902 121.223 -0.052 0.000 2.156 239 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 239 L C 2.366 179.120 176.870 -0.193 0.000 1.095 239 L CA 0.955 55.654 54.840 -0.234 0.000 0.770 239 L CB -0.502 41.245 42.059 -0.520 0.000 0.914 239 L HN 0.696 nan 8.230 nan 0.000 0.439 240 F N 0.064 120.004 119.950 -0.017 0.000 2.216 240 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 240 F C 2.279 178.074 175.800 -0.009 0.000 1.085 240 F CA 0.918 58.890 58.000 -0.047 0.000 1.326 240 F CB -0.230 38.717 39.000 -0.090 0.000 1.027 240 F HN 0.033 nan 8.300 nan 0.000 0.497 241 A N -2.157 120.775 122.820 0.187 0.000 2.430 241 A HA 0.056 4.375 4.320 -0.000 0.000 0.243 241 A C 0.356 177.994 177.584 0.090 0.000 1.254 241 A CA -0.191 51.916 52.037 0.116 0.000 0.914 241 A CB -0.735 18.318 19.000 0.087 0.000 0.998 241 A HN 0.231 nan 8.150 nan 0.000 0.515 242 H N 1.090 120.173 119.070 0.021 0.000 2.848 242 H HA 0.075 4.631 4.556 -0.000 0.000 0.317 242 H C 0.073 175.396 175.328 -0.008 0.000 1.046 242 H CA 0.002 56.056 56.048 0.010 0.000 1.470 242 H CB 0.789 30.538 29.762 -0.022 0.000 1.483 242 H HN 0.236 nan 8.280 nan 0.000 0.548 243 D N 3.070 123.497 120.400 0.046 0.000 2.158 243 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 243 D C 1.614 178.011 176.300 0.161 0.000 0.995 243 D CA 1.575 55.624 54.000 0.081 0.000 0.846 243 D CB 0.010 40.812 40.800 0.003 0.000 0.941 243 D HN 0.603 nan 8.370 nan 0.000 0.456 244 T N 1.293 116.054 114.554 0.346 0.000 2.674 244 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 244 T C 1.989 176.693 174.700 0.007 0.000 1.039 244 T CA 0.507 62.673 62.100 0.110 0.000 1.150 244 T CB -0.008 68.854 68.868 -0.010 0.000 0.864 244 T HN 0.070 nan 8.240 nan 0.000 0.427 245 I N 1.329 121.882 120.570 -0.029 0.000 2.226 245 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 245 I C 2.263 178.379 176.117 -0.002 0.000 1.100 245 I CA 1.471 62.732 61.300 -0.065 0.000 1.374 245 I CB -1.023 36.905 38.000 -0.120 0.000 1.057 245 I HN 0.265 nan 8.210 nan 0.000 0.413 246 K N 0.866 121.285 120.400 0.031 0.000 2.057 246 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 246 K C 2.242 178.839 176.600 -0.005 0.000 1.049 246 K CA 1.514 57.814 56.287 0.022 0.000 0.931 246 K CB -0.221 32.298 32.500 0.032 0.000 0.714 246 K HN 0.297 nan 8.250 nan 0.000 0.440 247 A N 1.098 123.915 122.820 -0.005 0.000 1.933 247 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 247 A C 2.074 179.617 177.584 -0.069 0.000 1.175 247 A CA 1.270 53.287 52.037 -0.033 0.000 0.628 247 A CB -0.520 18.467 19.000 -0.022 0.000 0.814 247 A HN 0.185 nan 8.150 nan 0.000 0.444 248 I N -0.527 120.016 120.570 -0.045 0.000 2.286 248 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 248 I C 2.959 179.051 176.117 -0.041 0.000 1.104 248 I CA 0.861 62.134 61.300 -0.045 0.000 1.397 248 I CB -0.319 37.710 38.000 0.048 0.000 1.072 248 I HN 0.353 nan 8.210 nan 0.000 0.417 249 A N 0.909 123.721 122.820 -0.014 0.000 1.908 249 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 249 A C 2.543 180.078 177.584 -0.082 0.000 1.181 249 A CA 1.979 53.995 52.037 -0.035 0.000 0.627 249 A CB -0.835 18.159 19.000 -0.010 0.000 0.818 249 A HN 0.427 nan 8.150 nan 0.000 0.445 250 A N -0.226 122.545 122.820 -0.082 0.000 1.877 250 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 250 A C 2.154 179.653 177.584 -0.141 0.000 1.186 250 A CA 1.983 53.967 52.037 -0.089 0.000 0.620 250 A CB -0.527 18.432 19.000 -0.069 0.000 0.822 250 A HN 0.531 nan 8.150 nan 0.000 0.443 251 K N -1.494 118.768 120.400 -0.231 0.000 2.089 251 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 251 K C 1.273 177.611 176.600 -0.437 0.000 1.048 251 K CA 2.037 58.096 56.287 -0.381 0.000 0.926 251 K CB -0.292 31.860 32.500 -0.581 0.000 0.714 251 K HN 0.575 nan 8.250 nan 0.000 0.448 252 Y N -0.206 120.033 120.300 -0.102 0.000 2.457 252 Y HA 0.134 4.684 4.550 -0.000 0.000 0.263 252 Y C 0.469 176.262 175.900 -0.177 0.000 1.164 252 Y CA 0.050 58.060 58.100 -0.150 0.000 1.274 252 Y CB -0.039 38.239 38.460 -0.304 0.000 1.097 252 Y HN 0.247 nan 8.280 nan 0.000 0.523 253 N N 0.578 119.246 118.700 -0.054 0.000 2.783 253 N HA -0.189 4.551 4.740 -0.000 0.000 0.247 253 N C -1.068 174.392 175.510 -0.084 0.000 1.089 253 N CA 0.412 53.430 53.050 -0.053 0.000 0.690 253 N CB -0.689 37.785 38.487 -0.022 0.000 0.991 253 N HN 0.031 nan 8.380 nan 0.000 0.552 254 K N -0.595 119.719 120.400 -0.143 0.000 2.313 254 K HA 0.576 4.896 4.320 -0.000 0.000 0.235 254 K C 0.423 176.977 176.600 -0.078 0.000 1.035 254 K CA -0.248 55.931 56.287 -0.181 0.000 0.868 254 K CB 0.696 32.885 32.500 -0.519 0.000 1.232 254 K HN 0.309 nan 8.250 nan 0.000 0.459 255 T N -2.180 112.366 114.554 -0.013 0.000 2.913 255 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 255 T C -1.930 172.810 174.700 0.067 0.000 1.008 255 T CA -1.647 60.470 62.100 0.029 0.000 1.067 255 T CB 1.270 70.168 68.868 0.049 0.000 0.996 255 T HN 0.088 nan 8.240 nan 0.000 0.513 256 P HA -0.028 nan 4.420 nan 0.000 0.218 256 P C 1.571 178.956 177.300 0.141 0.000 1.148 256 P CA 1.299 64.465 63.100 0.109 0.000 0.822 256 P CB -0.205 31.585 31.700 0.151 0.000 0.784 257 A N -0.082 122.857 122.820 0.199 0.000 1.898 257 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 257 A C 2.127 179.884 177.584 0.290 0.000 1.181 257 A CA 1.567 53.730 52.037 0.211 0.000 0.620 257 A CB -1.096 17.954 19.000 0.084 0.000 0.819 257 A HN 0.175 nan 8.150 nan 0.000 0.442 258 E N -0.359 119.989 120.200 0.248 0.000 2.077 258 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 258 E C 1.982 178.805 176.600 0.371 0.000 0.989 258 E CA 1.281 57.873 56.400 0.319 0.000 0.800 258 E CB -0.251 29.654 29.700 0.342 0.000 0.746 258 E HN 0.412 nan 8.360 nan 0.000 0.452 259 V N 1.490 121.608 119.914 0.341 0.000 2.358 259 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 259 V C 2.313 178.545 176.094 0.230 0.000 1.047 259 V CA 1.411 63.943 62.300 0.387 0.000 1.035 259 V CB -0.433 31.531 31.823 0.234 0.000 0.658 259 V HN 0.251 nan 8.190 nan 0.000 0.452 260 L N -0.760 120.558 121.223 0.158 0.000 2.042 260 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 260 L C 2.384 179.351 176.870 0.160 0.000 1.076 260 L CA 1.550 56.474 54.840 0.139 0.000 0.749 260 L CB -0.524 41.640 42.059 0.175 0.000 0.893 260 L HN 0.298 nan 8.230 nan 0.000 0.432 261 L N -0.877 120.340 121.223 -0.011 0.000 2.072 261 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 261 L C 2.773 179.388 176.870 -0.424 0.000 1.079 261 L CA 0.689 55.268 54.840 -0.435 0.000 0.752 261 L CB -0.394 41.001 42.059 -1.106 0.000 0.906 261 L HN 0.175 nan 8.230 nan 0.000 0.436 262 R N -0.005 120.362 120.500 -0.222 0.000 2.120 262 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 262 R C 2.011 178.379 176.300 0.112 0.000 1.123 262 R CA 1.397 57.524 56.100 0.044 0.000 0.975 262 R CB -0.900 29.361 30.300 -0.065 0.000 0.866 262 R HN 0.458 nan 8.270 nan 0.000 0.446 263 W N 0.181 121.472 121.300 -0.015 0.000 2.364 263 W HA -0.125 4.535 4.660 0.000 0.000 0.281 263 W C 1.564 178.188 176.519 0.175 0.000 1.219 263 W CA 2.059 59.453 57.345 0.081 0.000 1.220 263 W CB -0.262 29.219 29.460 0.035 0.000 1.127 263 W HN 0.180 nan 8.180 nan 0.000 0.556 264 A N 0.185 123.022 122.820 0.028 0.000 1.901 264 A HA 0.234 4.554 4.320 -0.000 0.000 0.210 264 A C 2.083 179.618 177.584 -0.082 0.000 1.208 264 A CA 1.348 53.286 52.037 -0.165 0.000 0.644 264 A CB -1.388 17.614 19.000 0.002 0.000 0.863 264 A HN 0.303 nan 8.150 nan 0.000 0.454 265 A N -0.407 122.439 122.820 0.044 0.000 1.908 265 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 265 A C 2.142 179.748 177.584 0.037 0.000 1.181 265 A CA 1.966 54.069 52.037 0.111 0.000 0.627 265 A CB -0.683 18.548 19.000 0.385 0.000 0.818 265 A HN 0.623 nan 8.150 nan 0.000 0.445 266 Q N -0.797 119.029 119.800 0.043 0.000 2.291 266 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 266 Q C 1.329 177.309 176.000 -0.033 0.000 0.976 266 Q CA 1.139 56.960 55.803 0.029 0.000 0.875 266 Q CB 0.016 28.828 28.738 0.124 0.000 0.927 266 Q HN 0.647 nan 8.270 nan 0.000 0.450 267 R N -1.486 118.951 120.500 -0.106 0.000 2.466 267 R HA 0.190 4.530 4.340 -0.000 0.000 0.279 267 R C 0.685 176.880 176.300 -0.175 0.000 0.976 267 R CA 0.510 56.488 56.100 -0.203 0.000 1.081 267 R CB 0.674 30.775 30.300 -0.331 0.000 1.215 267 R HN 0.323 nan 8.270 nan 0.000 0.546 268 G N 1.084 109.812 108.800 -0.121 0.000 2.148 268 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 268 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 268 G C 0.126 174.955 174.900 -0.119 0.000 0.981 268 G CA -0.203 44.831 45.100 -0.110 0.000 0.670 268 G HN 0.278 nan 8.290 nan 0.000 0.528 269 I N 1.502 121.992 120.570 -0.134 0.000 2.342 269 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 269 I C 1.002 177.079 176.117 -0.067 0.000 1.010 269 I CA -0.352 60.863 61.300 -0.143 0.000 1.308 269 I CB 1.557 39.420 38.000 -0.228 0.000 1.400 269 I HN 0.279 nan 8.210 nan 0.000 0.488 270 A N 6.652 129.437 122.820 -0.058 0.000 2.371 270 A HA 0.616 4.936 4.320 -0.000 0.000 0.257 270 A C -0.162 177.433 177.584 0.019 0.000 1.089 270 A CA -0.353 51.673 52.037 -0.018 0.000 0.794 270 A CB 0.590 19.562 19.000 -0.047 0.000 1.029 270 A HN 0.634 nan 8.150 nan 0.000 0.488 271 V N -0.273 119.681 119.914 0.066 0.000 3.001 271 V HA 0.798 4.918 4.120 -0.000 0.000 0.314 271 V C -0.290 175.865 176.094 0.102 0.000 1.099 271 V CA -0.600 61.748 62.300 0.079 0.000 0.989 271 V CB 1.679 33.547 31.823 0.076 0.000 1.040 271 V HN 1.031 nan 8.190 nan 0.000 0.434 272 I N -0.735 119.887 120.570 0.086 0.000 2.908 272 I HA 0.484 4.654 4.170 -0.000 0.000 0.319 272 I C -2.610 173.527 176.117 0.033 0.000 1.471 272 I CA -1.540 59.814 61.300 0.089 0.000 0.809 272 I CB 1.187 39.240 38.000 0.090 0.000 2.186 272 I HN 0.446 nan 8.210 nan 0.000 0.607 273 P HA 0.004 nan 4.420 nan 0.000 0.266 273 P C -0.620 176.639 177.300 -0.069 0.000 1.195 273 P CA 0.243 63.329 63.100 -0.022 0.000 0.768 273 P CB 1.337 33.090 31.700 0.087 0.000 0.838 274 K N 1.785 122.130 120.400 -0.092 0.000 2.156 274 K HA 0.537 4.856 4.320 -0.000 0.000 0.254 274 K C -1.116 175.436 176.600 -0.080 0.000 0.950 274 K CA -0.594 55.529 56.287 -0.272 0.000 0.849 274 K CB 1.329 33.693 32.500 -0.226 0.000 1.100 274 K HN 0.495 nan 8.250 nan 0.000 0.434 275 S N 2.867 118.500 115.700 -0.111 0.000 2.570 275 S HA 0.269 4.739 4.470 -0.000 0.000 0.286 275 S C -0.436 174.250 174.600 0.143 0.000 1.143 275 S CA -0.684 57.564 58.200 0.081 0.000 0.921 275 S CB 0.759 64.070 63.200 0.186 0.000 1.108 275 S HN 0.698 nan 8.310 nan 0.000 0.456 276 N N 2.813 121.561 118.700 0.080 0.000 2.463 276 N HA 0.165 4.904 4.740 -0.000 0.000 0.181 276 N C -0.069 175.496 175.510 0.091 0.000 1.078 276 N CA 0.420 53.522 53.050 0.086 0.000 0.902 276 N CB 0.020 38.522 38.487 0.024 0.000 0.970 276 N HN 0.561 nan 8.380 nan 0.000 0.451 277 L N 1.798 123.075 121.223 0.090 0.000 2.265 277 L HA 0.224 4.564 4.340 -0.000 0.000 0.288 277 L C -1.328 175.600 176.870 0.098 0.000 1.058 277 L CA -1.604 53.280 54.840 0.074 0.000 0.809 277 L CB 1.813 43.899 42.059 0.046 0.000 1.179 277 L HN -0.239 nan 8.230 nan 0.000 0.429 278 P HA -0.182 nan 4.420 nan 0.000 0.216 278 P C 0.813 178.163 177.300 0.085 0.000 1.150 278 P CA 1.087 64.233 63.100 0.076 0.000 0.843 278 P CB 0.359 32.092 31.700 0.055 0.000 0.787 279 E N -0.673 119.569 120.200 0.070 0.000 2.153 279 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 279 E C 1.888 178.545 176.600 0.096 0.000 0.988 279 E CA 1.131 57.571 56.400 0.067 0.000 0.811 279 E CB -0.728 28.997 29.700 0.041 0.000 0.746 279 E HN 0.272 nan 8.360 nan 0.000 0.466 280 R N -0.074 120.496 120.500 0.116 0.000 2.240 280 R HA 0.146 4.486 4.340 -0.000 0.000 0.203 280 R C 2.099 178.550 176.300 0.251 0.000 1.011 280 R CA 0.136 56.334 56.100 0.163 0.000 1.007 280 R CB -0.145 30.246 30.300 0.152 0.000 0.911 280 R HN 0.154 nan 8.270 nan 0.000 0.468 281 L N -0.111 121.262 121.223 0.250 0.000 1.970 281 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 281 L C 2.197 179.312 176.870 0.408 0.000 1.071 281 L CA 1.461 56.519 54.840 0.364 0.000 0.751 281 L CB -0.548 41.661 42.059 0.250 0.000 0.889 281 L HN 0.034 nan 8.230 nan 0.000 0.432 282 V N -0.631 119.424 119.914 0.236 0.000 2.343 282 V HA -0.317 3.802 4.120 -0.000 0.000 0.247 282 V C 2.469 178.661 176.094 0.164 0.000 1.051 282 V CA 1.741 64.132 62.300 0.152 0.000 1.036 282 V CB -0.576 31.301 31.823 0.091 0.000 0.654 282 V HN 0.500 nan 8.190 nan 0.000 0.451 283 Q N -0.027 119.890 119.800 0.194 0.000 2.096 283 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 283 Q C 1.909 178.114 176.000 0.341 0.000 0.982 283 Q CA 1.601 57.538 55.803 0.222 0.000 0.850 283 Q CB -0.288 28.566 28.738 0.194 0.000 0.901 283 Q HN 0.593 nan 8.270 nan 0.000 0.422 284 N N 0.268 119.211 118.700 0.405 0.000 2.571 284 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 284 N C 1.114 176.977 175.510 0.588 0.000 1.154 284 N CA 0.638 54.012 53.050 0.541 0.000 0.907 284 N CB 0.104 38.917 38.487 0.543 0.000 0.977 284 N HN 0.211 nan 8.380 nan 0.000 0.449 285 R N -0.428 120.259 120.500 0.312 0.000 2.509 285 R HA 0.244 4.584 4.340 -0.000 0.000 0.297 285 R C -0.381 175.804 176.300 -0.192 0.000 0.951 285 R CA 0.137 56.220 56.100 -0.027 0.000 1.103 285 R CB 0.340 30.377 30.300 -0.439 0.000 1.283 285 R HN -0.112 nan 8.270 nan 0.000 0.534 286 S N 0.926 116.595 115.700 -0.052 0.000 2.843 286 S HA 0.120 4.590 4.470 -0.000 0.000 0.249 286 S C 0.302 174.885 174.600 -0.028 0.000 1.047 286 S CA -0.679 57.457 58.200 -0.106 0.000 1.042 286 S CB -0.116 63.079 63.200 -0.007 0.000 0.936 286 S HN 0.408 nan 8.310 nan 0.000 0.531 287 F N 0.354 120.382 119.950 0.130 0.000 2.748 287 F HA 0.357 4.884 4.527 -0.000 0.000 0.299 287 F C 0.595 176.504 175.800 0.182 0.000 1.154 287 F CA -0.339 57.790 58.000 0.214 0.000 1.446 287 F CB -0.644 38.507 39.000 0.252 0.000 1.112 287 F HN 0.023 nan 8.300 nan 0.000 0.584 288 N N 1.700 120.245 118.700 -0.259 0.000 3.210 288 N HA 0.017 4.757 4.740 -0.000 0.000 0.314 288 N C 0.758 176.243 175.510 -0.042 0.000 1.291 288 N CA 0.841 53.793 53.050 -0.163 0.000 1.202 288 N CB -0.204 38.102 38.487 -0.302 0.000 1.475 288 N HN 0.540 nan 8.380 nan 0.000 0.554 289 T N -3.021 111.612 114.554 0.132 0.000 3.091 289 T HA 0.258 4.608 4.350 -0.000 0.000 0.277 289 T C 0.074 174.932 174.700 0.264 0.000 0.996 289 T CA -0.411 61.793 62.100 0.174 0.000 0.897 289 T CB -0.326 68.660 68.868 0.197 0.000 1.109 289 T HN 0.143 nan 8.240 nan 0.000 0.534 290 F N -1.065 118.847 119.950 -0.065 0.000 2.711 290 F HA 0.827 5.354 4.527 -0.000 0.000 0.313 290 F C -2.110 173.564 175.800 -0.210 0.000 1.141 290 F CA -1.735 56.153 58.000 -0.185 0.000 0.941 290 F CB 0.716 39.524 39.000 -0.319 0.000 1.349 290 F HN -0.241 nan 8.300 nan 0.000 0.464 291 D N 2.263 122.456 120.400 -0.345 0.000 2.505 291 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 291 D C -0.629 175.484 176.300 -0.312 0.000 1.082 291 D CA -0.180 53.625 54.000 -0.325 0.000 0.839 291 D CB 2.773 43.499 40.800 -0.123 0.000 1.317 291 D HN 0.546 nan 8.370 nan 0.000 0.497 292 L N 1.758 122.813 121.223 -0.279 0.000 2.380 292 L HA 0.193 4.532 4.340 -0.000 0.000 0.273 292 L C 1.498 178.336 176.870 -0.054 0.000 1.138 292 L CA -0.165 54.538 54.840 -0.228 0.000 0.832 292 L CB 0.706 42.388 42.059 -0.628 0.000 1.124 292 L HN 0.431 nan 8.230 nan 0.000 0.454 293 T N -1.072 113.519 114.554 0.062 0.000 2.824 293 T HA 0.143 4.493 4.350 -0.000 0.000 0.277 293 T C 1.000 175.845 174.700 0.242 0.000 0.975 293 T CA -0.670 61.524 62.100 0.157 0.000 0.966 293 T CB 1.259 70.226 68.868 0.166 0.000 1.054 293 T HN 0.658 nan 8.240 nan 0.000 0.533 294 K N 0.147 120.697 120.400 0.250 0.000 2.063 294 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 294 K C 1.965 178.709 176.600 0.240 0.000 1.048 294 K CA 1.808 58.261 56.287 0.276 0.000 0.928 294 K CB -0.238 32.358 32.500 0.160 0.000 0.713 294 K HN 0.655 nan 8.250 nan 0.000 0.442 295 E N 1.155 121.451 120.200 0.160 0.000 2.077 295 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 295 E C 1.738 178.403 176.600 0.108 0.000 0.989 295 E CA 1.567 58.038 56.400 0.119 0.000 0.800 295 E CB -0.213 29.539 29.700 0.088 0.000 0.746 295 E HN 0.369 nan 8.360 nan 0.000 0.452 296 D N -0.256 120.192 120.400 0.081 0.000 2.123 296 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 296 D C 1.719 178.019 176.300 -0.000 0.000 0.992 296 D CA 0.901 54.906 54.000 0.008 0.000 0.833 296 D CB -0.315 40.459 40.800 -0.043 0.000 0.954 296 D HN 0.167 nan 8.370 nan 0.000 0.455 297 F N 1.590 121.633 119.950 0.155 0.000 2.171 297 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 297 F C 2.396 178.276 175.800 0.134 0.000 1.090 297 F CA 0.877 58.988 58.000 0.185 0.000 1.293 297 F CB -0.432 38.662 39.000 0.157 0.000 1.013 297 F HN -0.012 nan 8.300 nan 0.000 0.486 298 E N -0.265 120.096 120.200 0.270 0.000 2.110 298 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 298 E C 2.050 178.718 176.600 0.113 0.000 0.988 298 E CA 1.145 57.646 56.400 0.169 0.000 0.804 298 E CB -0.187 29.588 29.700 0.125 0.000 0.745 298 E HN 0.334 nan 8.360 nan 0.000 0.458 299 E N 0.760 121.010 120.200 0.084 0.000 2.072 299 E HA -0.108 4.241 4.350 -0.000 0.000 0.191 299 E C 2.163 178.757 176.600 -0.010 0.000 0.985 299 E CA 0.735 57.155 56.400 0.034 0.000 0.801 299 E CB -0.123 29.587 29.700 0.017 0.000 0.750 299 E HN 0.343 nan 8.360 nan 0.000 0.452 300 I N 1.036 121.589 120.570 -0.028 0.000 2.394 300 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 300 I C 2.345 178.412 176.117 -0.084 0.000 1.136 300 I CA 0.812 62.014 61.300 -0.163 0.000 1.425 300 I CB -0.268 37.561 38.000 -0.284 0.000 1.079 300 I HN -0.029 nan 8.210 nan 0.000 0.425 301 A N 0.970 123.842 122.820 0.087 0.000 1.978 301 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 301 A C 2.231 179.847 177.584 0.053 0.000 1.170 301 A CA 1.498 53.606 52.037 0.120 0.000 0.636 301 A CB -0.440 18.655 19.000 0.159 0.000 0.810 301 A HN 0.356 nan 8.150 nan 0.000 0.448 302 K N -0.154 120.265 120.400 0.031 0.000 2.280 302 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 302 K C 1.301 177.919 176.600 0.030 0.000 1.047 302 K CA 0.916 57.222 56.287 0.032 0.000 0.942 302 K CB -0.282 32.240 32.500 0.037 0.000 0.739 302 K HN 0.519 nan 8.250 nan 0.000 0.457 303 L N 0.707 121.918 121.223 -0.021 0.000 2.478 303 L HA 0.014 4.354 4.340 -0.000 0.000 0.223 303 L C 0.559 177.487 176.870 0.097 0.000 1.140 303 L CA 0.058 54.910 54.840 0.020 0.000 0.842 303 L CB -0.529 41.418 42.059 -0.187 0.000 0.953 303 L HN 0.101 nan 8.230 nan 0.000 0.452 304 D N 1.697 122.125 120.400 0.045 0.000 2.412 304 D HA 0.061 4.701 4.640 -0.000 0.000 0.257 304 D C 0.794 177.129 176.300 0.059 0.000 1.217 304 D CA 0.375 54.410 54.000 0.059 0.000 0.897 304 D CB 0.660 41.489 40.800 0.048 0.000 1.132 304 D HN 0.325 nan 8.370 nan 0.000 0.493 305 I N 0.221 120.827 120.570 0.060 0.000 4.310 305 I HA 0.388 4.558 4.170 -0.000 0.000 0.328 305 I C 1.087 177.183 176.117 -0.035 0.000 1.406 305 I CA -0.530 60.775 61.300 0.008 0.000 1.174 305 I CB 0.246 38.240 38.000 -0.010 0.000 1.279 305 I HN 0.451 nan 8.210 nan 0.000 0.471 306 G N 2.861 111.639 108.800 -0.037 0.000 2.273 306 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.280 306 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.280 306 G C -0.347 174.471 174.900 -0.138 0.000 1.047 306 G CA 0.396 45.444 45.100 -0.087 0.000 0.869 306 G HN 0.421 nan 8.290 nan 0.000 0.502 307 L N 0.506 121.647 121.223 -0.138 0.000 2.260 307 L HA 0.682 5.022 4.340 -0.000 0.000 0.289 307 L C 0.587 177.197 176.870 -0.434 0.000 1.057 307 L CA -0.875 53.792 54.840 -0.288 0.000 0.811 307 L CB 0.832 42.697 42.059 -0.323 0.000 1.184 307 L HN 0.294 nan 8.230 nan 0.000 0.429 308 R N 4.000 124.217 120.500 -0.471 0.000 2.343 308 R HA 0.294 4.634 4.340 -0.000 0.000 0.320 308 R C -0.257 175.736 176.300 -0.511 0.000 0.956 308 R CA -0.427 55.414 56.100 -0.431 0.000 0.836 308 R CB 0.667 30.784 30.300 -0.305 0.000 1.151 308 R HN 0.643 nan 8.270 nan 0.000 0.450 309 F N 1.298 121.185 119.950 -0.106 0.000 2.473 309 F HA 0.164 4.691 4.527 -0.000 0.000 0.294 309 F C 0.933 176.608 175.800 -0.207 0.000 1.103 309 F CA 0.036 57.807 58.000 -0.382 0.000 1.442 309 F CB 0.078 38.408 39.000 -1.118 0.000 1.097 309 F HN 0.423 nan 8.300 nan 0.000 0.547 310 N N 0.930 119.766 118.700 0.225 0.000 2.817 310 N HA 0.099 4.839 4.740 -0.000 0.000 0.234 310 N C -1.704 174.087 175.510 0.468 0.000 1.066 310 N CA -0.042 53.342 53.050 0.557 0.000 0.926 310 N CB -0.058 38.948 38.487 0.866 0.000 1.176 310 N HN -0.108 nan 8.380 nan 0.000 0.506 311 D N 2.606 123.220 120.400 0.356 0.000 2.505 311 D HA 0.373 5.013 4.640 -0.000 0.000 0.250 311 D C -2.009 174.224 176.300 -0.111 0.000 1.164 311 D CA -2.157 51.994 54.000 0.251 0.000 0.870 311 D CB 2.126 43.051 40.800 0.209 0.000 1.160 311 D HN 0.192 nan 8.370 nan 0.000 0.549 312 P HA -0.081 nan 4.420 nan 0.000 0.223 312 P C 1.343 178.234 177.300 -0.681 0.000 1.144 312 P CA 0.539 62.773 63.100 -1.443 0.000 0.783 312 P CB 0.060 31.023 31.700 -1.228 0.000 0.771 313 W N 1.087 122.164 121.300 -0.372 0.000 2.374 313 W HA -0.153 4.507 4.660 -0.000 0.000 0.288 313 W C 0.675 177.108 176.519 -0.143 0.000 1.218 313 W CA 1.420 58.636 57.345 -0.216 0.000 1.245 313 W CB -0.303 29.093 29.460 -0.107 0.000 1.126 313 W HN 0.026 nan 8.180 nan 0.000 0.545 314 D N -0.473 119.926 120.400 -0.002 0.000 2.224 314 D HA -0.170 4.469 4.640 -0.000 0.000 0.205 314 D C 1.837 178.194 176.300 0.095 0.000 0.965 314 D CA 1.311 55.368 54.000 0.095 0.000 0.852 314 D CB -0.977 39.983 40.800 0.266 0.000 0.947 314 D HN 0.221 nan 8.370 nan 0.000 0.494 315 W N 0.786 121.953 121.300 -0.223 0.000 2.407 315 W HA 0.034 4.693 4.660 -0.000 0.000 0.305 315 W C 0.935 177.041 176.519 -0.689 0.000 1.196 315 W CA 0.478 57.556 57.345 -0.444 0.000 1.311 315 W CB -0.638 28.387 29.460 -0.726 0.000 1.135 315 W HN 0.000 nan 8.180 nan 0.000 0.514 316 D N -2.205 117.875 120.400 -0.534 0.000 3.486 316 D HA 0.025 4.664 4.640 -0.000 0.000 0.294 316 D C -0.567 175.327 176.300 -0.677 0.000 1.593 316 D CA -0.112 53.482 54.000 -0.677 0.000 0.776 316 D CB -1.141 38.950 40.800 -1.181 0.000 1.353 316 D HN 0.035 nan 8.370 nan 0.000 0.608 317 N N 0.660 118.785 118.700 -0.958 0.000 2.727 317 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 317 N C -0.476 174.440 175.510 -0.990 0.000 1.048 317 N CA 0.360 52.376 53.050 -1.722 0.000 0.714 317 N CB -0.763 36.827 38.487 -1.495 0.000 0.959 317 N HN 0.453 nan 8.380 nan 0.000 0.544 318 I N 1.513 121.745 120.570 -0.564 0.000 2.396 318 I HA 0.107 4.277 4.170 -0.000 0.000 0.289 318 I C -1.189 174.901 176.117 -0.045 0.000 1.056 318 I CA -1.657 59.439 61.300 -0.340 0.000 1.365 318 I CB 0.636 38.393 38.000 -0.405 0.000 1.407 318 I HN -0.076 nan 8.210 nan 0.000 0.509 319 P HA 0.014 nan 4.420 nan 0.000 0.269 319 P C 1.079 178.304 177.300 -0.126 0.000 1.601 319 P CA 0.118 63.276 63.100 0.096 0.000 0.831 319 P CB 0.009 31.751 31.700 0.070 0.000 1.688 320 I N -0.906 119.499 120.570 -0.275 0.000 2.226 320 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 320 I C 1.402 177.154 176.117 -0.607 0.000 1.100 320 I CA 1.514 62.476 61.300 -0.563 0.000 1.374 320 I CB -1.344 36.115 38.000 -0.902 0.000 1.057 320 I HN -0.016 nan 8.210 nan 0.000 0.413 321 F N 0.497 120.414 119.950 -0.056 0.000 2.750 321 F HA 0.259 4.786 4.527 -0.000 0.000 0.297 321 F C 0.609 176.332 175.800 -0.129 0.000 1.138 321 F CA -0.657 57.297 58.000 -0.077 0.000 1.346 321 F CB -0.584 38.384 39.000 -0.054 0.000 0.965 321 F HN -0.191 nan 8.300 nan 0.000 0.514 322 V N 0.000 119.883 119.914 -0.052 0.000 2.409 322 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 322 V CA 0.000 62.216 62.300 -0.139 0.000 1.235 322 V CB 0.000 31.650 31.823 -0.289 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556