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 2dtg_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LVVSVGEKVT MScKSSQSLL YSSNQKNFLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVKAEDLA VYYcQQYFRY DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 0.522 121.085 120.570 -0.012 0.000 2.677 2 I HA 0.527 4.697 4.170 -0.000 0.000 0.305 2 I C 0.670 176.776 176.117 -0.018 0.000 0.988 2 I CA -0.900 60.381 61.300 -0.031 0.000 1.260 2 I CB 1.542 39.515 38.000 -0.045 0.000 1.410 2 I HN -0.054 nan 8.210 nan 0.000 0.523 3 V N 5.529 125.435 119.914 -0.013 0.000 2.709 3 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 3 V C -0.213 175.888 176.094 0.012 0.000 1.062 3 V CA -0.654 61.646 62.300 -0.000 0.000 0.901 3 V CB 2.270 34.095 31.823 0.004 0.000 1.003 3 V HN 0.579 nan 8.190 nan 0.000 0.425 4 M N 3.551 123.162 119.600 0.018 0.000 2.578 4 M HA 0.630 5.109 4.480 -0.000 0.000 0.321 4 M C -0.499 175.830 176.300 0.048 0.000 1.182 4 M CA -0.510 54.808 55.300 0.030 0.000 0.965 4 M CB 1.695 34.303 32.600 0.013 0.000 1.694 4 M HN 0.540 nan 8.290 nan 0.000 0.461 5 S N 1.671 117.410 115.700 0.064 0.000 2.620 5 S HA 0.367 4.837 4.470 -0.000 0.000 0.244 5 S C -0.547 174.115 174.600 0.103 0.000 1.192 5 S CA -1.000 57.245 58.200 0.076 0.000 1.148 5 S CB 1.140 64.379 63.200 0.065 0.000 1.106 5 S HN 0.536 nan 8.310 nan 0.000 0.474 6 Q N 2.018 121.890 119.800 0.121 0.000 2.352 6 Q HA 0.524 4.864 4.340 -0.000 0.000 0.260 6 Q C -0.375 175.714 176.000 0.149 0.000 0.976 6 Q CA 0.071 55.973 55.803 0.165 0.000 0.881 6 Q CB 1.164 30.019 28.738 0.196 0.000 1.235 6 Q HN 0.778 nan 8.270 nan 0.000 0.419 7 S N 2.346 118.148 115.700 0.170 0.000 2.562 7 S HA 0.538 5.008 4.470 -0.000 0.000 0.274 7 S C -2.683 172.000 174.600 0.139 0.000 1.160 7 S CA -1.124 57.155 58.200 0.132 0.000 0.933 7 S CB 2.208 65.472 63.200 0.107 0.000 1.100 7 S HN 0.391 nan 8.310 nan 0.000 0.468 8 P HA 0.443 nan 4.420 nan 0.000 0.287 8 P C 0.672 178.027 177.300 0.092 0.000 1.296 8 P CA -0.727 62.426 63.100 0.088 0.000 0.811 8 P CB 0.769 32.509 31.700 0.068 0.000 1.211 9 S N -0.407 115.337 115.700 0.073 0.000 2.351 9 S HA -0.049 4.421 4.470 -0.000 0.000 0.220 9 S C 1.136 175.771 174.600 0.058 0.000 1.035 9 S CA 1.396 59.635 58.200 0.065 0.000 1.031 9 S CB -1.010 62.218 63.200 0.048 0.000 0.928 9 S HN 0.864 nan 8.310 nan 0.000 0.433 10 S N 0.842 116.572 115.700 0.051 0.000 2.625 10 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 10 S C -1.260 173.371 174.600 0.051 0.000 1.161 10 S CA -1.008 57.220 58.200 0.047 0.000 0.820 10 S CB 1.498 64.716 63.200 0.030 0.000 1.137 10 S HN 0.889 nan 8.310 nan 0.000 0.470 11 L N -1.001 120.256 121.223 0.055 0.000 2.671 11 L HA 0.923 5.263 4.340 -0.000 0.000 0.259 11 L C -1.647 175.261 176.870 0.063 0.000 1.021 11 L CA -1.237 53.636 54.840 0.056 0.000 0.871 11 L CB 1.244 43.335 42.059 0.053 0.000 1.472 11 L HN 0.751 nan 8.230 nan 0.000 0.410 12 V N 0.249 120.200 119.914 0.062 0.000 2.487 12 V HA 0.865 4.985 4.120 -0.000 0.000 0.298 12 V C -0.239 175.887 176.094 0.054 0.000 1.028 12 V CA -0.694 61.649 62.300 0.072 0.000 0.860 12 V CB 1.476 33.352 31.823 0.089 0.000 0.991 12 V HN 0.791 nan 8.190 nan 0.000 0.427 13 V N 2.722 122.665 119.914 0.048 0.000 2.891 13 V HA 0.687 4.807 4.120 -0.000 0.000 0.304 13 V C -0.213 175.886 176.094 0.007 0.000 1.171 13 V CA 0.034 62.349 62.300 0.026 0.000 0.943 13 V CB 2.626 34.465 31.823 0.026 0.000 1.037 13 V HN 1.029 nan 8.190 nan 0.000 0.427 14 S N 4.082 119.774 115.700 -0.014 0.000 2.565 14 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 14 S C 0.029 174.611 174.600 -0.029 0.000 1.309 14 S CA -0.356 57.820 58.200 -0.040 0.000 1.043 14 S CB 1.482 64.651 63.200 -0.052 0.000 0.939 14 S HN 0.910 nan 8.310 nan 0.000 0.504 15 V N 2.900 122.793 119.914 -0.036 0.000 2.843 15 V HA 0.231 4.351 4.120 -0.000 0.000 0.305 15 V C 1.594 177.671 176.094 -0.028 0.000 1.120 15 V CA 2.150 64.434 62.300 -0.026 0.000 1.254 15 V CB 0.132 31.936 31.823 -0.031 0.000 0.901 15 V HN 1.290 nan 8.190 nan 0.000 0.503 16 G N 3.573 112.357 108.800 -0.027 0.000 2.336 16 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 16 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 16 G C 0.296 175.179 174.900 -0.028 0.000 1.053 16 G CA 0.440 45.521 45.100 -0.032 0.000 0.625 16 G HN 0.895 nan 8.290 nan 0.000 0.511 17 E N 1.515 121.702 120.200 -0.022 0.000 2.428 17 E HA 0.493 4.843 4.350 -0.000 0.000 0.257 17 E C 0.799 177.389 176.600 -0.017 0.000 1.197 17 E CA 0.354 56.744 56.400 -0.017 0.000 0.974 17 E CB 0.334 30.027 29.700 -0.011 0.000 0.976 17 E HN 0.724 nan 8.360 nan 0.000 0.463 18 K N 0.822 121.213 120.400 -0.015 0.000 2.095 18 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 18 K C -1.152 175.440 176.600 -0.014 0.000 0.977 18 K CA -0.844 55.432 56.287 -0.019 0.000 0.900 18 K CB 1.861 34.350 32.500 -0.018 0.000 1.060 18 K HN 0.278 nan 8.250 nan 0.000 0.449 19 V N 0.124 120.023 119.914 -0.024 0.000 3.147 19 V HA 0.740 4.860 4.120 -0.000 0.000 0.299 19 V C -1.974 174.084 176.094 -0.059 0.000 1.302 19 V CA 0.364 62.646 62.300 -0.029 0.000 1.015 19 V CB 2.265 34.075 31.823 -0.022 0.000 1.086 19 V HN 1.186 nan 8.190 nan 0.000 0.437 20 T N 6.811 121.331 114.554 -0.056 0.000 3.578 20 T HA 0.494 4.844 4.350 -0.000 0.000 0.343 20 T C -0.563 174.109 174.700 -0.046 0.000 1.126 20 T CA -0.537 61.514 62.100 -0.080 0.000 1.092 20 T CB 0.903 69.745 68.868 -0.043 0.000 1.160 20 T HN 1.090 nan 8.240 nan 0.000 0.469 21 M N 2.473 122.019 119.600 -0.091 0.000 2.310 21 M HA 0.800 5.280 4.480 -0.000 0.000 0.241 21 M C 0.135 176.536 176.300 0.169 0.000 1.162 21 M CA -0.930 54.394 55.300 0.040 0.000 0.958 21 M CB 0.785 33.418 32.600 0.054 0.000 1.348 21 M HN 0.632 nan 8.290 nan 0.000 0.541 22 S N -0.731 115.156 115.700 0.312 0.000 2.546 22 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 22 S C -1.568 173.283 174.600 0.419 0.000 1.121 22 S CA -0.640 57.776 58.200 0.359 0.000 0.887 22 S CB 1.922 65.247 63.200 0.210 0.000 1.094 22 S HN 0.975 nan 8.310 nan 0.000 0.474 23 c N 6.374 125.199 118.600 0.376 0.000 2.949 23 c HA 0.585 5.155 4.570 -0.000 0.000 0.306 23 c C -0.661 173.572 174.090 0.239 0.000 1.045 23 c CA -0.752 55.697 56.329 0.200 0.000 1.414 23 c CB -0.658 41.767 42.510 -0.142 0.000 1.854 23 c HN 0.893 nan 8.230 nan 0.000 0.487 24 K N 2.671 123.173 120.400 0.169 0.000 2.168 24 K HA 0.515 4.835 4.320 -0.000 0.000 0.258 24 K C -0.030 176.650 176.600 0.134 0.000 1.010 24 K CA -0.036 56.337 56.287 0.143 0.000 0.929 24 K CB 1.333 33.887 32.500 0.091 0.000 0.998 24 K HN 0.571 nan 8.250 nan 0.000 0.479 25 S N -0.196 115.581 115.700 0.128 0.000 2.538 25 S HA 0.105 4.575 4.470 -0.000 0.000 0.288 25 S C 0.232 174.862 174.600 0.050 0.000 1.108 25 S CA -0.663 57.598 58.200 0.102 0.000 0.971 25 S CB 1.153 64.456 63.200 0.171 0.000 1.041 25 S HN 0.565 nan 8.310 nan 0.000 0.483 26 S N 3.522 119.235 115.700 0.021 0.000 3.009 26 S HA 0.265 4.735 4.470 -0.000 0.000 0.243 26 S C 0.128 174.713 174.600 -0.025 0.000 1.012 26 S CA 0.288 58.487 58.200 -0.002 0.000 1.113 26 S CB -0.801 62.394 63.200 -0.008 0.000 0.827 26 S HN 0.741 nan 8.310 nan 0.000 0.495 27 Q N -0.112 119.677 119.800 -0.017 0.000 2.994 27 Q HA 0.211 4.551 4.340 -0.000 0.000 0.287 27 Q C -1.550 174.443 176.000 -0.012 0.000 0.916 27 Q CA -0.390 55.380 55.803 -0.057 0.000 0.806 27 Q CB 0.562 29.216 28.738 -0.141 0.000 1.711 27 Q HN 0.311 nan 8.270 nan 0.000 0.477 28 S N 2.428 118.112 115.700 -0.028 0.000 2.439 28 S HA 0.322 4.792 4.470 -0.000 0.000 0.282 28 S C 0.353 175.028 174.600 0.124 0.000 1.170 28 S CA -0.585 57.652 58.200 0.062 0.000 1.054 28 S CB 0.361 63.590 63.200 0.049 0.000 0.956 28 S HN 0.505 nan 8.310 nan 0.000 0.490 29 L N 4.979 126.371 121.223 0.281 0.000 2.645 29 L HA 0.293 4.633 4.340 -0.000 0.000 0.234 29 L C 0.359 177.376 176.870 0.246 0.000 1.165 29 L CA 0.073 55.190 54.840 0.462 0.000 0.944 29 L CB -1.699 40.519 42.059 0.265 0.000 1.149 29 L HN 0.689 nan 8.230 nan 0.000 0.446 30 L N -1.852 119.511 121.223 0.234 0.000 2.289 30 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 30 L C -0.773 176.102 176.870 0.008 0.000 1.049 30 L CA -0.520 54.355 54.840 0.057 0.000 0.804 30 L CB 0.474 42.609 42.059 0.127 0.000 1.195 30 L HN -0.096 nan 8.230 nan 0.000 0.428 31 Y N 2.873 122.925 120.300 -0.412 0.000 2.393 31 Y HA 0.238 4.788 4.550 -0.000 0.000 0.338 31 Y C 1.753 177.566 175.900 -0.146 0.000 1.029 31 Y CA -0.228 57.619 58.100 -0.423 0.000 1.239 31 Y CB 1.314 39.415 38.460 -0.599 0.000 1.170 31 Y HN 0.931 nan 8.280 nan 0.000 0.515 32 S N 1.559 117.214 115.700 -0.075 0.000 2.365 32 S HA -0.215 4.255 4.470 -0.000 0.000 0.221 32 S C 1.572 176.032 174.600 -0.233 0.000 1.037 32 S CA 1.510 59.631 58.200 -0.131 0.000 1.060 32 S CB -1.029 62.099 63.200 -0.120 0.000 0.974 32 S HN 0.702 nan 8.310 nan 0.000 0.427 33 S N 3.130 118.536 115.700 -0.490 0.000 3.077 33 S HA 0.032 4.502 4.470 -0.000 0.000 0.244 33 S C 0.634 175.092 174.600 -0.236 0.000 1.013 33 S CA 0.435 58.394 58.200 -0.402 0.000 1.121 33 S CB -1.480 61.429 63.200 -0.485 0.000 0.847 33 S HN 0.906 nan 8.310 nan 0.000 0.514 34 N N -1.138 117.494 118.700 -0.114 0.000 2.446 34 N HA -0.149 4.591 4.740 -0.000 0.000 0.205 34 N C -0.348 175.197 175.510 0.057 0.000 1.393 34 N CA -0.300 52.754 53.050 0.007 0.000 1.642 34 N CB -0.728 37.801 38.487 0.072 0.000 1.081 34 N HN 0.071 nan 8.380 nan 0.000 0.692 35 Q N 0.750 120.573 119.800 0.037 0.000 2.337 35 Q HA -0.182 4.158 4.340 -0.000 0.000 0.285 35 Q C -0.979 175.096 176.000 0.127 0.000 1.144 35 Q CA 1.451 57.291 55.803 0.063 0.000 0.931 35 Q CB -1.049 27.710 28.738 0.035 0.000 1.301 35 Q HN 0.640 nan 8.270 nan 0.000 0.526 36 K N 0.493 121.026 120.400 0.221 0.000 2.244 36 K HA 0.375 4.695 4.320 -0.000 0.000 0.260 36 K C -0.037 176.778 176.600 0.358 0.000 0.951 36 K CA -0.608 55.912 56.287 0.388 0.000 0.826 36 K CB 1.127 33.965 32.500 0.563 0.000 1.108 36 K HN 0.092 nan 8.250 nan 0.000 0.433 37 N N 0.888 119.774 118.700 0.309 0.000 2.371 37 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 37 N C -0.712 174.783 175.510 -0.025 0.000 1.287 37 N CA 0.161 53.309 53.050 0.163 0.000 0.911 37 N CB 0.477 39.172 38.487 0.346 0.000 1.142 37 N HN 0.422 nan 8.380 nan 0.000 0.451 38 F N 1.863 121.499 119.950 -0.523 0.000 2.664 38 F HA 0.196 4.723 4.527 -0.000 0.000 0.322 38 F C 0.485 175.843 175.800 -0.736 0.000 1.324 38 F CA -0.568 56.751 58.000 -1.136 0.000 1.154 38 F CB 0.421 38.619 39.000 -1.337 0.000 1.236 38 F HN 0.398 nan 8.300 nan 0.000 0.532 39 L N 1.364 122.465 121.223 -0.204 0.000 2.185 39 L HA 0.550 4.890 4.340 -0.000 0.000 0.202 39 L C 0.599 177.545 176.870 0.126 0.000 1.234 39 L CA 1.257 55.955 54.840 -0.237 0.000 1.175 39 L CB -0.356 41.290 42.059 -0.687 0.000 1.136 39 L HN 0.308 nan 8.230 nan 0.000 0.643 40 A N -0.877 121.975 122.820 0.053 0.000 2.432 40 A HA -0.186 4.134 4.320 -0.000 0.000 0.685 40 A C -1.273 176.339 177.584 0.046 0.000 0.141 40 A CA 0.221 52.298 52.037 0.067 0.000 0.039 40 A CB -1.983 16.977 19.000 -0.068 0.000 3.967 40 A HN 0.444 nan 8.150 nan 0.000 0.547 41 W N 1.995 123.308 121.300 0.021 0.000 2.478 41 W HA 0.684 5.344 4.660 -0.000 0.000 0.318 41 W C 0.087 176.587 176.519 -0.033 0.000 1.062 41 W CA -0.197 57.206 57.345 0.097 0.000 1.210 41 W CB 1.298 30.778 29.460 0.032 0.000 1.325 41 W HN 0.664 nan 8.180 nan 0.000 0.496 42 Y N 1.441 121.973 120.300 0.386 0.000 2.446 42 Y HA 0.350 4.900 4.550 -0.000 0.000 0.338 42 Y C 0.081 176.111 175.900 0.216 0.000 1.055 42 Y CA -1.207 57.041 58.100 0.246 0.000 1.101 42 Y CB 1.987 40.576 38.460 0.216 0.000 1.221 42 Y HN 0.337 nan 8.280 nan 0.000 0.460 43 Q N 2.805 122.740 119.800 0.225 0.000 2.333 43 Q HA 0.358 4.698 4.340 -0.000 0.000 0.268 43 Q C -1.531 174.428 176.000 -0.067 0.000 1.007 43 Q CA -0.811 55.009 55.803 0.029 0.000 0.810 43 Q CB 1.698 30.487 28.738 0.086 0.000 1.264 43 Q HN 0.661 nan 8.270 nan 0.000 0.452 44 Q N 3.646 123.304 119.800 -0.236 0.000 2.456 44 Q HA 0.297 4.637 4.340 -0.000 0.000 0.252 44 Q C -1.156 174.728 176.000 -0.192 0.000 1.042 44 Q CA -0.454 55.271 55.803 -0.129 0.000 0.766 44 Q CB 1.270 30.020 28.738 0.019 0.000 1.196 44 Q HN 0.611 nan 8.270 nan 0.000 0.504 45 K N 3.316 123.641 120.400 -0.125 0.000 2.218 45 K HA 0.346 4.666 4.320 -0.000 0.000 0.276 45 K C -2.374 174.190 176.600 -0.059 0.000 1.022 45 K CA -1.759 54.467 56.287 -0.101 0.000 0.946 45 K CB 0.728 33.197 32.500 -0.052 0.000 1.000 45 K HN 0.345 nan 8.250 nan 0.000 0.468 46 P HA -0.155 nan 4.420 nan 0.000 0.265 46 P C 0.070 177.360 177.300 -0.016 0.000 1.167 46 P CA 0.939 64.021 63.100 -0.030 0.000 0.760 46 P CB 0.215 31.904 31.700 -0.020 0.000 0.783 47 G N 0.833 109.625 108.800 -0.013 0.000 2.371 47 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.299 47 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.299 47 G C -0.152 174.744 174.900 -0.007 0.000 1.014 47 G CA 0.329 45.424 45.100 -0.008 0.000 1.097 47 G HN 0.671 nan 8.290 nan 0.000 0.512 48 Q N -0.833 118.961 119.800 -0.010 0.000 2.435 48 Q HA 0.623 4.963 4.340 -0.000 0.000 0.282 48 Q C -0.153 175.843 176.000 -0.006 0.000 1.020 48 Q CA -0.325 55.474 55.803 -0.006 0.000 0.820 48 Q CB 1.355 30.090 28.738 -0.006 0.000 1.436 48 Q HN 0.321 nan 8.270 nan 0.000 0.395 49 S N 3.696 119.396 115.700 0.001 0.000 2.548 49 S HA 0.411 4.881 4.470 -0.000 0.000 0.277 49 S C -2.367 172.246 174.600 0.021 0.000 1.315 49 S CA -0.936 57.264 58.200 0.001 0.000 1.050 49 S CB 0.381 63.585 63.200 0.006 0.000 0.918 49 S HN 0.505 nan 8.310 nan 0.000 0.497 50 P HA 0.056 nan 4.420 nan 0.000 0.261 50 P C -0.554 176.849 177.300 0.172 0.000 1.203 50 P CA -0.035 63.112 63.100 0.078 0.000 0.767 50 P CB 0.351 32.036 31.700 -0.023 0.000 0.785 51 K N 3.426 123.923 120.400 0.161 0.000 2.164 51 K HA 0.358 4.678 4.320 -0.000 0.000 0.258 51 K C -0.259 176.406 176.600 0.109 0.000 0.951 51 K CA -1.251 55.118 56.287 0.138 0.000 0.844 51 K CB 1.163 33.700 32.500 0.062 0.000 1.099 51 K HN 0.350 nan 8.250 nan 0.000 0.435 52 L N 3.655 124.852 121.223 -0.044 0.000 2.436 52 L HA 0.157 4.497 4.340 -0.000 0.000 0.265 52 L C 0.062 176.823 176.870 -0.182 0.000 1.168 52 L CA 0.391 55.008 54.840 -0.371 0.000 0.815 52 L CB 0.426 42.146 42.059 -0.566 0.000 1.109 52 L HN 0.687 nan 8.230 nan 0.000 0.462 53 L N 4.166 125.292 121.223 -0.162 0.000 3.414 53 L HA 0.401 4.741 4.340 -0.000 0.000 0.172 53 L C -0.018 176.882 176.870 0.050 0.000 1.268 53 L CA 0.278 55.096 54.840 -0.035 0.000 0.871 53 L CB -0.386 41.618 42.059 -0.091 0.000 1.470 53 L HN 0.545 nan 8.230 nan 0.000 0.600 54 I N -0.695 119.948 120.570 0.121 0.000 2.378 54 I HA 0.483 4.652 4.170 -0.000 0.000 0.291 54 I C -0.825 175.497 176.117 0.341 0.000 0.992 54 I CA -0.779 60.679 61.300 0.263 0.000 1.154 54 I CB 1.433 39.578 38.000 0.242 0.000 1.315 54 I HN 0.237 nan 8.210 nan 0.000 0.448 55 Y N 3.323 123.680 120.300 0.095 0.000 2.876 55 Y HA 0.516 5.066 4.550 -0.000 0.000 0.318 55 Y C 0.274 176.348 175.900 0.290 0.000 1.275 55 Y CA -2.688 55.470 58.100 0.096 0.000 1.144 55 Y CB -0.046 38.397 38.460 -0.028 0.000 1.376 55 Y HN 0.774 nan 8.280 nan 0.000 0.589 56 W N 1.640 122.960 121.300 0.033 0.000 6.719 56 W HA -0.274 4.386 4.660 -0.000 0.000 0.406 56 W C 1.026 177.571 176.519 0.045 0.000 1.551 56 W CA 3.000 60.343 57.345 -0.004 0.000 1.103 56 W CB -1.245 28.036 29.460 -0.298 0.000 2.735 56 W HN 1.516 nan 8.180 nan 0.000 1.586 57 A N -1.875 121.069 122.820 0.208 0.000 1.470 57 A HA -0.424 3.896 4.320 -0.000 0.000 0.224 57 A C 1.568 179.324 177.584 0.287 0.000 0.453 57 A CA 3.768 55.937 52.037 0.219 0.000 1.102 57 A CB -2.089 17.100 19.000 0.314 0.000 1.462 57 A HN 1.482 nan 8.150 nan 0.000 0.719 58 S N -2.229 113.620 115.700 0.248 0.000 2.692 58 S HA 0.325 4.795 4.470 -0.000 0.000 0.269 58 S C 0.757 175.455 174.600 0.164 0.000 1.080 58 S CA 1.378 59.708 58.200 0.216 0.000 1.058 58 S CB -0.573 62.740 63.200 0.189 0.000 0.982 58 S HN 2.309 nan 8.310 nan 0.000 0.534 59 T N 3.543 118.160 114.554 0.105 0.000 2.793 59 T HA 0.310 4.660 4.350 -0.000 0.000 0.289 59 T C 0.379 175.198 174.700 0.199 0.000 0.956 59 T CA -0.686 61.455 62.100 0.069 0.000 1.177 59 T CB -0.040 68.780 68.868 -0.081 0.000 0.897 59 T HN 0.624 nan 8.240 nan 0.000 0.533 60 R N 2.308 122.939 120.500 0.217 0.000 2.726 60 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 60 R C 0.249 176.732 176.300 0.305 0.000 1.097 60 R CA -0.930 55.323 56.100 0.255 0.000 1.198 60 R CB 0.391 30.797 30.300 0.177 0.000 1.114 60 R HN 0.676 nan 8.270 nan 0.000 0.550 61 E N 0.655 120.965 120.200 0.184 0.000 2.312 61 E HA 0.063 4.413 4.350 -0.000 0.000 0.259 61 E C -0.766 175.870 176.600 0.060 0.000 1.122 61 E CA -0.552 55.883 56.400 0.059 0.000 0.922 61 E CB 1.012 30.652 29.700 -0.100 0.000 1.109 61 E HN 0.621 nan 8.360 nan 0.000 0.442 62 S N 1.804 117.518 115.700 0.022 0.000 2.519 62 S HA 0.417 4.887 4.470 -0.000 0.000 0.320 62 S C 0.691 175.305 174.600 0.022 0.000 1.179 62 S CA 0.117 58.334 58.200 0.028 0.000 1.173 62 S CB -0.573 62.636 63.200 0.015 0.000 1.224 62 S HN 1.107 nan 8.310 nan 0.000 0.542 63 G N 1.878 110.700 108.800 0.037 0.000 2.157 63 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.118 63 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.118 63 G C -0.343 174.596 174.900 0.064 0.000 1.032 63 G CA -0.298 44.825 45.100 0.039 0.000 0.697 63 G HN 1.184 nan 8.290 nan 0.000 0.495 64 V N 1.381 121.343 119.914 0.081 0.000 2.459 64 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 64 V C -1.551 174.600 176.094 0.095 0.000 1.029 64 V CA -1.948 60.433 62.300 0.135 0.000 0.874 64 V CB 1.782 33.706 31.823 0.168 0.000 0.985 64 V HN 0.237 nan 8.190 nan 0.000 0.438 65 P HA 0.216 nan 4.420 nan 0.000 0.276 65 P C -0.217 177.002 177.300 -0.135 0.000 1.230 65 P CA -0.188 62.854 63.100 -0.097 0.000 0.776 65 P CB 0.978 32.518 31.700 -0.265 0.000 0.888 66 D N 1.648 121.988 120.400 -0.100 0.000 2.400 66 D HA -0.104 4.536 4.640 -0.000 0.000 0.242 66 D C 1.747 177.966 176.300 -0.135 0.000 1.077 66 D CA 0.652 54.606 54.000 -0.076 0.000 0.943 66 D CB -0.059 40.713 40.800 -0.048 0.000 0.882 66 D HN 0.473 nan 8.370 nan 0.000 0.529 67 R N -0.576 119.749 120.500 -0.292 0.000 2.210 67 R HA 0.059 4.399 4.340 -0.000 0.000 0.203 67 R C 0.061 176.195 176.300 -0.276 0.000 1.010 67 R CA 0.195 56.089 56.100 -0.343 0.000 1.008 67 R CB -0.089 29.916 30.300 -0.492 0.000 0.923 67 R HN 0.002 nan 8.270 nan 0.000 0.469 68 F N 2.956 122.857 119.950 -0.081 0.000 2.375 68 F HA 0.258 4.785 4.527 -0.000 0.000 0.362 68 F C -0.016 175.729 175.800 -0.093 0.000 1.129 68 F CA -0.865 57.059 58.000 -0.127 0.000 1.154 68 F CB 1.197 40.126 39.000 -0.119 0.000 1.205 68 F HN -0.150 nan 8.300 nan 0.000 0.513 69 T N 1.183 115.778 114.554 0.068 0.000 2.842 69 T HA 0.570 4.920 4.350 -0.000 0.000 0.308 69 T C 0.410 175.122 174.700 0.020 0.000 1.041 69 T CA -0.874 61.252 62.100 0.042 0.000 0.964 69 T CB 1.149 70.032 68.868 0.025 0.000 0.972 69 T HN 0.714 nan 8.240 nan 0.000 0.460 70 G N 2.239 111.083 108.800 0.072 0.000 2.372 70 G HA2 0.561 4.521 3.960 -0.000 0.000 0.283 70 G HA3 0.561 4.521 3.960 -0.000 0.000 0.283 70 G C -0.228 174.800 174.900 0.214 0.000 1.177 70 G CA -0.519 44.672 45.100 0.151 0.000 0.842 70 G HN 0.839 nan 8.290 nan 0.000 0.503 71 S N 0.208 116.071 115.700 0.272 0.000 2.794 71 S HA 0.945 5.415 4.470 -0.000 0.000 0.299 71 S C 0.158 174.950 174.600 0.320 0.000 1.179 71 S CA -0.236 58.109 58.200 0.243 0.000 0.838 71 S CB 1.419 64.706 63.200 0.144 0.000 1.206 71 S HN 2.400 nan 8.310 nan 0.000 0.523 72 G N -0.128 108.786 108.800 0.189 0.000 2.712 72 G HA2 0.358 4.318 3.960 -0.000 0.000 0.683 72 G HA3 0.358 4.318 3.960 -0.000 0.000 0.683 72 G C -0.389 174.509 174.900 -0.004 0.000 1.320 72 G CA 0.043 45.169 45.100 0.044 0.000 0.847 72 G HN 1.944 nan 8.290 nan 0.000 0.553 73 S N -1.462 114.037 115.700 -0.335 0.000 2.636 73 S HA 0.859 5.329 4.470 -0.000 0.000 0.268 73 S C 1.365 175.730 174.600 -0.391 0.000 1.159 73 S CA 1.104 59.165 58.200 -0.231 0.000 0.815 73 S CB 0.944 64.156 63.200 0.020 0.000 1.130 73 S HN 3.080 nan 8.310 nan 0.000 0.471 74 G N 1.511 110.272 108.800 -0.065 0.000 4.610 74 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.323 74 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.323 74 G C 0.926 175.845 174.900 0.033 0.000 1.377 74 G CA 1.722 46.818 45.100 -0.006 0.000 1.023 74 G HN 2.168 nan 8.290 nan 0.000 0.755 75 T N -2.724 111.732 114.554 -0.164 0.000 3.130 75 T HA 0.441 4.790 4.350 -0.000 0.000 0.288 75 T C -0.496 174.131 174.700 -0.122 0.000 0.936 75 T CA 1.039 63.137 62.100 -0.002 0.000 0.897 75 T CB 0.876 69.756 68.868 0.020 0.000 1.178 75 T HN 0.421 nan 8.240 nan 0.000 0.543 76 D N 1.398 121.476 120.400 -0.537 0.000 2.473 76 D HA 0.551 5.191 4.640 -0.000 0.000 0.253 76 D C -1.062 174.898 176.300 -0.567 0.000 1.233 76 D CA -0.291 53.506 54.000 -0.338 0.000 0.908 76 D CB 1.096 41.813 40.800 -0.138 0.000 1.170 76 D HN 0.238 nan 8.370 nan 0.000 0.558 77 F N 0.133 120.162 119.950 0.133 0.000 2.585 77 F HA 0.718 5.245 4.527 -0.000 0.000 0.350 77 F C 0.926 176.916 175.800 0.315 0.000 1.074 77 F CA -0.874 57.255 58.000 0.216 0.000 1.032 77 F CB 1.531 40.670 39.000 0.232 0.000 1.330 77 F HN 0.030 nan 8.300 nan 0.000 0.495 78 T N -0.024 114.885 114.554 0.593 0.000 3.295 78 T HA 0.528 4.878 4.350 -0.000 0.000 0.331 78 T C -1.784 173.036 174.700 0.199 0.000 1.142 78 T CA -0.688 61.664 62.100 0.421 0.000 1.078 78 T CB 1.108 70.091 68.868 0.192 0.000 1.150 78 T HN 0.665 nan 8.240 nan 0.000 0.465 79 L N 3.126 124.162 121.223 -0.312 0.000 2.289 79 L HA 0.869 5.209 4.340 -0.000 0.000 0.285 79 L C -0.044 176.533 176.870 -0.489 0.000 1.049 79 L CA 0.263 54.568 54.840 -0.892 0.000 0.804 79 L CB 1.456 42.149 42.059 -2.276 0.000 1.195 79 L HN 1.076 nan 8.230 nan 0.000 0.428 80 T N 6.088 120.463 114.554 -0.298 0.000 2.928 80 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 80 T C -0.691 173.951 174.700 -0.096 0.000 1.000 80 T CA -0.644 61.355 62.100 -0.168 0.000 0.989 80 T CB 0.475 69.295 68.868 -0.080 0.000 1.005 80 T HN 0.513 nan 8.240 nan 0.000 0.442 81 I N 5.107 125.631 120.570 -0.077 0.000 2.312 81 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 81 I C 1.681 177.773 176.117 -0.042 0.000 1.008 81 I CA -0.847 60.447 61.300 -0.009 0.000 1.226 81 I CB 1.341 39.372 38.000 0.052 0.000 1.371 81 I HN 0.830 nan 8.210 nan 0.000 0.468 82 S N 4.463 120.125 115.700 -0.063 0.000 2.404 82 S HA -0.146 4.324 4.470 -0.000 0.000 0.216 82 S C 1.051 175.618 174.600 -0.056 0.000 1.039 82 S CA 0.745 58.909 58.200 -0.060 0.000 1.062 82 S CB -0.263 62.893 63.200 -0.074 0.000 1.046 82 S HN 0.680 nan 8.310 nan 0.000 0.415 83 S N 1.354 117.008 115.700 -0.077 0.000 2.520 83 S HA 0.523 4.993 4.470 -0.000 0.000 0.324 83 S C -0.581 173.979 174.600 -0.066 0.000 1.069 83 S CA -0.810 57.352 58.200 -0.063 0.000 1.121 83 S CB 0.935 64.096 63.200 -0.065 0.000 0.971 83 S HN 0.510 nan 8.310 nan 0.000 0.463 84 V N 5.421 125.316 119.914 -0.031 0.000 2.811 84 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 84 V C 0.103 176.192 176.094 -0.007 0.000 1.063 84 V CA 0.448 62.747 62.300 -0.001 0.000 1.088 84 V CB 1.064 32.905 31.823 0.031 0.000 0.982 84 V HN 1.008 nan 8.190 nan 0.000 0.485 85 K N 3.222 123.631 120.400 0.014 0.000 2.307 85 K HA 0.748 5.068 4.320 -0.000 0.000 0.239 85 K C 1.029 177.647 176.600 0.030 0.000 1.083 85 K CA -0.244 56.047 56.287 0.007 0.000 0.913 85 K CB 1.588 34.083 32.500 -0.008 0.000 1.322 85 K HN 0.692 nan 8.250 nan 0.000 0.514 86 A N 1.308 124.140 122.820 0.020 0.000 1.827 86 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 86 A C 1.259 178.872 177.584 0.049 0.000 1.212 86 A CA 1.913 53.965 52.037 0.025 0.000 0.624 86 A CB -0.774 18.235 19.000 0.015 0.000 0.853 86 A HN 0.797 nan 8.150 nan 0.000 0.450 87 E N 0.511 120.743 120.200 0.054 0.000 2.405 87 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 87 E C -0.137 176.533 176.600 0.118 0.000 1.149 87 E CA 0.789 57.230 56.400 0.070 0.000 0.933 87 E CB -0.506 29.229 29.700 0.059 0.000 1.028 87 E HN 0.509 nan 8.360 nan 0.000 0.487 88 D N 0.753 121.241 120.400 0.147 0.000 2.289 88 D HA -0.008 4.632 4.640 -0.000 0.000 0.207 88 D C 0.866 177.294 176.300 0.214 0.000 0.966 88 D CA -0.004 54.151 54.000 0.257 0.000 0.868 88 D CB 0.030 40.978 40.800 0.247 0.000 0.943 88 D HN 0.229 nan 8.370 nan 0.000 0.514 89 L N 0.944 122.238 121.223 0.119 0.000 2.660 89 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 89 L C -0.171 176.684 176.870 -0.024 0.000 1.194 89 L CA 0.538 55.417 54.840 0.065 0.000 0.945 89 L CB -0.852 41.241 42.059 0.057 0.000 1.212 89 L HN 0.034 nan 8.230 nan 0.000 0.490 90 A N 4.890 127.624 122.820 -0.144 0.000 2.799 90 A HA 0.669 4.989 4.320 -0.000 0.000 0.308 90 A C -1.347 175.915 177.584 -0.536 0.000 1.108 90 A CA -0.052 51.773 52.037 -0.352 0.000 0.600 90 A CB 0.652 19.370 19.000 -0.470 0.000 1.452 90 A HN 0.482 nan 8.150 nan 0.000 0.617 91 V N -0.023 119.464 119.914 -0.713 0.000 2.540 91 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 91 V C -1.532 173.922 176.094 -1.066 0.000 1.035 91 V CA -0.317 61.531 62.300 -0.753 0.000 0.873 91 V CB 1.123 32.559 31.823 -0.645 0.000 0.992 91 V HN 0.680 nan 8.190 nan 0.000 0.428 92 Y N 3.736 123.780 120.300 -0.427 0.000 2.402 92 Y HA 0.632 5.182 4.550 -0.000 0.000 0.332 92 Y C -0.535 175.310 175.900 -0.091 0.000 0.960 92 Y CA -0.592 57.382 58.100 -0.209 0.000 1.228 92 Y CB 1.068 39.484 38.460 -0.074 0.000 1.120 92 Y HN 0.570 nan 8.280 nan 0.000 0.491 93 Y N 1.851 122.347 120.300 0.328 0.000 2.361 93 Y HA 0.532 5.082 4.550 -0.000 0.000 0.332 93 Y C 0.490 176.583 175.900 0.322 0.000 1.101 93 Y CA -1.794 56.447 58.100 0.235 0.000 1.137 93 Y CB 0.976 39.418 38.460 -0.029 0.000 1.207 93 Y HN 0.638 nan 8.280 nan 0.000 0.463 94 c N 1.867 120.598 118.600 0.217 0.000 2.391 94 c HA 0.870 5.440 4.570 -0.000 0.000 0.339 94 c C -0.422 173.713 174.090 0.075 0.000 1.205 94 c CA -0.614 55.594 56.329 -0.201 0.000 1.937 94 c CB 0.688 42.622 42.510 -0.961 0.000 2.341 94 c HN 0.992 nan 8.230 nan 0.000 0.516 95 Q N 1.823 121.651 119.800 0.048 0.000 2.496 95 Q HA 0.728 5.068 4.340 -0.000 0.000 0.286 95 Q C -1.187 174.789 176.000 -0.041 0.000 1.103 95 Q CA -0.283 55.511 55.803 -0.014 0.000 0.813 95 Q CB 1.822 30.516 28.738 -0.072 0.000 1.444 95 Q HN 0.905 nan 8.270 nan 0.000 0.443 96 Q N 0.908 120.672 119.800 -0.059 0.000 2.304 96 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 96 Q C -1.686 174.374 176.000 0.100 0.000 1.035 96 Q CA -0.602 55.221 55.803 0.032 0.000 0.781 96 Q CB 1.066 29.792 28.738 -0.019 0.000 1.261 96 Q HN 0.824 nan 8.270 nan 0.000 0.444 97 Y N 1.403 121.602 120.300 -0.168 0.000 2.682 97 Y HA 0.399 4.949 4.550 -0.000 0.000 0.251 97 Y C 0.397 176.226 175.900 -0.119 0.000 1.172 97 Y CA -1.029 56.937 58.100 -0.225 0.000 1.186 97 Y CB 0.094 38.319 38.460 -0.392 0.000 1.216 97 Y HN 0.569 nan 8.280 nan 0.000 0.540 98 F N 2.839 122.696 119.950 -0.155 0.000 2.043 98 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 98 F C 0.985 176.762 175.800 -0.038 0.000 1.121 98 F CA 1.515 59.558 58.000 0.072 0.000 1.199 98 F CB 0.183 39.133 39.000 -0.082 0.000 0.968 98 F HN 0.197 nan 8.300 nan 0.000 0.478 99 R N -0.733 119.941 120.500 0.290 0.000 2.658 99 R HA 0.245 4.585 4.340 -0.000 0.000 0.287 99 R C -2.120 174.231 176.300 0.085 0.000 1.209 99 R CA -0.478 55.672 56.100 0.083 0.000 1.046 99 R CB -0.511 29.799 30.300 0.017 0.000 1.247 99 R HN 0.098 nan 8.270 nan 0.000 0.405 100 Y N 2.249 122.556 120.300 0.012 0.000 2.585 100 Y HA -0.201 4.349 4.550 -0.000 0.000 0.029 100 Y C -0.538 175.332 175.900 -0.051 0.000 1.781 100 Y CA 0.225 58.309 58.100 -0.026 0.000 1.362 100 Y CB -0.259 38.182 38.460 -0.031 0.000 2.012 100 Y HN 0.614 nan 8.280 nan 0.000 0.266 101 R N 1.927 122.460 120.500 0.056 0.000 2.459 101 R HA 0.805 5.145 4.340 -0.000 0.000 0.281 101 R C 0.268 176.456 176.300 -0.187 0.000 1.050 101 R CA -0.212 55.831 56.100 -0.095 0.000 1.055 101 R CB 1.001 31.186 30.300 -0.192 0.000 1.045 101 R HN 0.685 nan 8.270 nan 0.000 0.495 102 T N -1.247 113.156 114.554 -0.252 0.000 2.993 102 T HA 0.564 4.914 4.350 -0.000 0.000 0.312 102 T C -0.421 174.109 174.700 -0.283 0.000 1.115 102 T CA -0.716 61.245 62.100 -0.231 0.000 1.027 102 T CB 0.874 69.685 68.868 -0.095 0.000 1.116 102 T HN 0.329 nan 8.240 nan 0.000 0.464 103 F N 0.793 120.679 119.950 -0.107 0.000 2.411 103 F HA 0.714 5.241 4.527 -0.000 0.000 0.324 103 F C 1.487 177.243 175.800 -0.074 0.000 1.086 103 F CA -0.485 57.441 58.000 -0.123 0.000 1.028 103 F CB 1.344 40.214 39.000 -0.217 0.000 1.284 103 F HN 0.971 nan 8.300 nan 0.000 0.501 104 G N -0.455 108.493 108.800 0.246 0.000 2.557 104 G HA2 0.404 4.364 3.960 -0.000 0.000 0.302 104 G HA3 0.404 4.364 3.960 -0.000 0.000 0.302 104 G C 0.747 175.758 174.900 0.184 0.000 1.311 104 G CA -0.354 44.846 45.100 0.166 0.000 1.030 104 G HN 0.852 nan 8.290 nan 0.000 0.509 105 G N -1.407 107.501 108.800 0.180 0.000 2.650 105 G HA2 0.445 4.405 3.960 -0.000 0.000 0.214 105 G HA3 0.445 4.405 3.960 -0.000 0.000 0.214 105 G C 1.082 176.181 174.900 0.331 0.000 1.136 105 G CA 1.012 46.222 45.100 0.183 0.000 0.789 105 G HN 1.923 nan 8.290 nan 0.000 0.536 106 G N -1.185 107.865 108.800 0.416 0.000 2.856 106 G HA2 0.013 3.973 3.960 -0.000 0.000 0.674 106 G HA3 0.013 3.973 3.960 -0.000 0.000 0.674 106 G C -0.335 174.636 174.900 0.117 0.000 1.519 106 G CA -0.185 45.085 45.100 0.283 0.000 0.940 106 G HN 0.685 nan 8.290 nan 0.000 0.564 107 T N 1.040 115.624 114.554 0.051 0.000 2.863 107 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 107 T C 0.207 174.904 174.700 -0.005 0.000 1.009 107 T CA -0.633 61.516 62.100 0.082 0.000 0.989 107 T CB 1.937 70.907 68.868 0.170 0.000 1.004 107 T HN 0.675 nan 8.240 nan 0.000 0.455 108 K N 2.553 122.957 120.400 0.008 0.000 2.264 108 K HA 0.383 4.703 4.320 -0.000 0.000 0.277 108 K C -0.792 175.828 176.600 0.032 0.000 1.067 108 K CA -0.796 55.476 56.287 -0.025 0.000 0.900 108 K CB 0.332 32.823 32.500 -0.016 0.000 1.124 108 K HN 0.251 nan 8.250 nan 0.000 0.469 109 L N 5.270 126.515 121.223 0.038 0.000 2.312 109 L HA 0.209 4.549 4.340 -0.000 0.000 0.287 109 L C -0.692 176.223 176.870 0.075 0.000 1.091 109 L CA 0.415 55.322 54.840 0.111 0.000 0.846 109 L CB 0.344 42.547 42.059 0.241 0.000 1.219 109 L HN 0.624 nan 8.230 nan 0.000 0.439 110 E N 5.950 126.198 120.200 0.081 0.000 2.109 110 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 110 E C -0.236 176.427 176.600 0.105 0.000 0.954 110 E CA -0.537 55.922 56.400 0.098 0.000 0.779 110 E CB 1.815 31.576 29.700 0.101 0.000 1.093 110 E HN 0.584 nan 8.360 nan 0.000 0.401 111 I N 2.504 123.139 120.570 0.108 0.000 2.823 111 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 111 I C 0.545 176.713 176.117 0.085 0.000 1.091 111 I CA 0.140 61.483 61.300 0.072 0.000 1.365 111 I CB 0.709 38.735 38.000 0.043 0.000 1.427 111 I HN 0.235 nan 8.210 nan 0.000 0.583 112 K N 4.936 125.333 120.400 -0.005 0.000 2.318 112 K HA 0.613 4.933 4.320 -0.000 0.000 0.249 112 K C -0.998 175.378 176.600 -0.374 0.000 0.942 112 K CA -0.774 55.466 56.287 -0.078 0.000 0.808 112 K CB 2.082 34.589 32.500 0.011 0.000 1.189 112 K HN 0.684 nan 8.250 nan 0.000 0.428 113 R N 1.991 121.912 120.500 -0.966 0.000 2.836 113 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 113 R C 0.028 175.907 176.300 -0.702 0.000 1.010 113 R CA -0.292 55.293 56.100 -0.857 0.000 0.930 113 R CB 1.339 31.081 30.300 -0.930 0.000 1.218 113 R HN 0.612 nan 8.270 nan 0.000 0.473 114 A N 1.070 123.694 122.820 -0.327 0.000 1.836 114 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 114 A C 0.167 177.735 177.584 -0.026 0.000 1.214 114 A CA 1.858 53.816 52.037 -0.132 0.000 0.636 114 A CB -0.605 18.350 19.000 -0.076 0.000 0.847 114 A HN 0.844 nan 8.150 nan 0.000 0.451 115 D N -4.254 116.157 120.400 0.017 0.000 2.742 115 D HA 0.527 5.167 4.640 -0.000 0.000 0.262 115 D C -1.463 174.924 176.300 0.146 0.000 1.240 115 D CA 0.517 54.617 54.000 0.167 0.000 0.752 115 D CB 1.690 42.557 40.800 0.112 0.000 1.290 115 D HN 0.889 nan 8.370 nan 0.000 0.420 116 A N 0.229 123.187 122.820 0.230 0.000 2.573 116 A HA 0.651 4.971 4.320 -0.000 0.000 0.299 116 A C -1.417 176.372 177.584 0.342 0.000 1.060 116 A CA -0.119 52.049 52.037 0.217 0.000 0.736 116 A CB 1.178 20.283 19.000 0.175 0.000 1.280 116 A HN 0.603 nan 8.150 nan 0.000 0.401 117 A N 3.565 126.547 122.820 0.269 0.000 2.293 117 A HA 0.908 5.228 4.320 -0.000 0.000 0.302 117 A C -1.911 175.802 177.584 0.215 0.000 1.119 117 A CA -1.523 50.701 52.037 0.311 0.000 0.823 117 A CB -0.053 19.056 19.000 0.181 0.000 1.097 117 A HN 0.643 nan 8.150 nan 0.000 0.491 118 P HA 0.229 nan 4.420 nan 0.000 0.296 118 P C -0.110 177.185 177.300 -0.008 0.000 1.295 118 P CA 0.422 63.487 63.100 -0.059 0.000 0.754 118 P CB 0.275 31.691 31.700 -0.474 0.000 1.311 119 T N -3.716 110.817 114.554 -0.035 0.000 3.318 119 T HA 0.318 4.668 4.350 -0.000 0.000 0.304 119 T C -0.039 174.652 174.700 -0.015 0.000 1.051 119 T CA -0.750 61.345 62.100 -0.008 0.000 1.546 119 T CB -0.860 68.022 68.868 0.023 0.000 0.875 119 T HN 0.414 nan 8.240 nan 0.000 0.578 120 V N 1.789 121.673 119.914 -0.049 0.000 3.239 120 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 120 V C 0.598 176.720 176.094 0.046 0.000 1.206 120 V CA 1.174 63.449 62.300 -0.041 0.000 1.325 120 V CB 1.046 32.817 31.823 -0.086 0.000 0.981 120 V HN 0.864 nan 8.190 nan 0.000 0.513 121 S N 3.247 119.021 115.700 0.123 0.000 2.612 121 S HA 0.331 4.801 4.470 -0.000 0.000 0.278 121 S C 0.461 175.300 174.600 0.399 0.000 1.082 121 S CA 0.260 58.639 58.200 0.298 0.000 1.185 121 S CB -0.007 63.473 63.200 0.466 0.000 1.077 121 S HN 0.994 nan 8.310 nan 0.000 0.585 122 I N 3.848 124.566 120.570 0.246 0.000 2.990 122 I HA -0.252 3.917 4.170 -0.000 0.000 0.126 122 I C -1.596 174.718 176.117 0.328 0.000 0.911 122 I CA 1.045 62.447 61.300 0.170 0.000 2.775 122 I CB -0.399 37.556 38.000 -0.075 0.000 0.775 122 I HN 0.098 nan 8.210 nan 0.000 0.350 123 F N 8.403 128.264 119.950 -0.149 0.000 2.556 123 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 123 F C -2.049 173.614 175.800 -0.228 0.000 1.059 123 F CA -2.775 55.126 58.000 -0.165 0.000 0.953 123 F CB 1.345 40.333 39.000 -0.020 0.000 1.227 123 F HN 0.259 nan 8.300 nan 0.000 0.478 124 P HA 0.372 nan 4.420 nan 0.000 0.305 124 P C -2.729 174.654 177.300 0.139 0.000 1.378 124 P CA -1.902 61.327 63.100 0.214 0.000 0.926 124 P CB 0.933 32.896 31.700 0.438 0.000 1.051 125 P HA -0.190 nan 4.420 nan 0.000 0.268 125 P C 1.244 178.524 177.300 -0.032 0.000 1.140 125 P CA 0.844 63.867 63.100 -0.129 0.000 0.751 125 P CB 0.108 31.547 31.700 -0.435 0.000 0.740 126 S N 2.555 118.236 115.700 -0.031 0.000 2.559 126 S HA -0.212 4.258 4.470 -0.000 0.000 0.250 126 S C 1.639 176.243 174.600 0.006 0.000 0.977 126 S CA 1.631 59.835 58.200 0.006 0.000 0.958 126 S CB -0.868 62.329 63.200 -0.004 0.000 0.751 126 S HN 0.791 nan 8.310 nan 0.000 0.534 127 S N 0.571 116.266 115.700 -0.009 0.000 1.832 127 S HA -0.389 4.081 4.470 -0.000 0.000 0.231 127 S C 1.025 175.627 174.600 0.004 0.000 0.901 127 S CA 1.865 60.074 58.200 0.014 0.000 1.687 127 S CB -2.265 60.960 63.200 0.040 0.000 1.858 127 S HN 0.613 nan 8.310 nan 0.000 0.523 128 E N 1.917 122.120 120.200 0.006 0.000 2.409 128 E HA 0.025 4.375 4.350 -0.000 0.000 0.198 128 E C 2.018 178.612 176.600 -0.010 0.000 1.024 128 E CA 1.359 57.761 56.400 0.003 0.000 0.861 128 E CB -0.274 29.430 29.700 0.007 0.000 0.788 128 E HN 0.836 nan 8.360 nan 0.000 0.521 129 Q N -0.552 119.233 119.800 -0.025 0.000 2.376 129 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 129 Q C 1.631 177.598 176.000 -0.055 0.000 0.921 129 Q CA 0.182 55.959 55.803 -0.043 0.000 0.911 129 Q CB 0.218 28.919 28.738 -0.061 0.000 1.032 129 Q HN 0.295 nan 8.270 nan 0.000 0.510 130 L N 0.786 121.976 121.223 -0.055 0.000 2.049 130 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 130 L C 2.750 179.615 176.870 -0.008 0.000 1.074 130 L CA 1.765 56.576 54.840 -0.048 0.000 0.749 130 L CB -0.715 41.324 42.059 -0.034 0.000 0.907 130 L HN 0.311 nan 8.230 nan 0.000 0.439 131 T N -2.953 111.603 114.554 0.002 0.000 2.737 131 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 131 T C 2.048 176.750 174.700 0.003 0.000 1.040 131 T CA 1.638 63.744 62.100 0.010 0.000 1.142 131 T CB -0.680 68.195 68.868 0.012 0.000 0.861 131 T HN 0.381 nan 8.240 nan 0.000 0.456 132 S N 1.526 117.223 115.700 -0.006 0.000 2.361 132 S HA 0.234 4.704 4.470 -0.000 0.000 0.214 132 S C 2.020 176.616 174.600 -0.007 0.000 1.034 132 S CA 1.744 59.939 58.200 -0.008 0.000 1.025 132 S CB -0.875 62.316 63.200 -0.016 0.000 0.996 132 S HN 0.990 nan 8.310 nan 0.000 0.422 133 G N -0.761 108.031 108.800 -0.014 0.000 4.103 133 G HA2 0.317 4.277 3.960 -0.000 0.000 0.163 133 G HA3 0.317 4.277 3.960 -0.000 0.000 0.163 133 G C 0.435 175.323 174.900 -0.020 0.000 0.840 133 G CA 0.307 45.402 45.100 -0.009 0.000 0.905 133 G HN 0.907 nan 8.290 nan 0.000 0.377 134 G N -0.144 108.632 108.800 -0.039 0.000 2.508 134 G HA2 0.708 4.668 3.960 -0.000 0.000 0.278 134 G HA3 0.708 4.668 3.960 -0.000 0.000 0.278 134 G C -0.132 174.706 174.900 -0.104 0.000 1.389 134 G CA 0.158 45.221 45.100 -0.063 0.000 1.050 134 G HN 1.538 nan 8.290 nan 0.000 0.522 135 A N -1.169 121.558 122.820 -0.155 0.000 2.294 135 A HA 0.549 4.869 4.320 -0.000 0.000 0.309 135 A C -0.590 176.817 177.584 -0.296 0.000 1.002 135 A CA -0.316 51.553 52.037 -0.281 0.000 1.043 135 A CB 0.521 19.293 19.000 -0.381 0.000 1.358 135 A HN 0.881 nan 8.150 nan 0.000 0.361 136 S N 0.696 116.231 115.700 -0.276 0.000 2.473 136 S HA 0.633 5.103 4.470 -0.000 0.000 0.307 136 S C -0.276 174.168 174.600 -0.260 0.000 1.094 136 S CA -0.442 57.602 58.200 -0.260 0.000 1.070 136 S CB 1.569 64.651 63.200 -0.197 0.000 1.019 136 S HN 0.976 nan 8.310 nan 0.000 0.480 137 V N 4.810 124.536 119.914 -0.313 0.000 2.277 137 V HA 0.313 4.432 4.120 -0.000 0.000 0.269 137 V C 0.067 176.112 176.094 -0.082 0.000 1.036 137 V CA -0.583 61.599 62.300 -0.197 0.000 0.821 137 V CB 0.792 32.435 31.823 -0.299 0.000 1.052 137 V HN 0.669 nan 8.190 nan 0.000 0.462 138 V N 3.229 123.136 119.914 -0.012 0.000 2.953 138 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 138 V C 0.308 176.431 176.094 0.047 0.000 1.073 138 V CA -0.310 61.928 62.300 -0.104 0.000 1.064 138 V CB 1.618 33.182 31.823 -0.432 0.000 1.047 138 V HN 0.967 nan 8.190 nan 0.000 0.478 139 c N 4.998 123.517 118.600 -0.134 0.000 3.102 139 c HA 0.497 5.067 4.570 -0.000 0.000 0.363 139 c C -0.024 173.904 174.090 -0.269 0.000 1.048 139 c CA -1.004 55.228 56.329 -0.162 0.000 1.330 139 c CB -1.162 41.161 42.510 -0.312 0.000 1.771 139 c HN 0.676 nan 8.230 nan 0.000 0.526 140 F N 3.905 123.754 119.950 -0.169 0.000 2.185 140 F HA 0.495 5.022 4.527 -0.000 0.000 0.272 140 F C 1.012 176.704 175.800 -0.180 0.000 1.200 140 F CA 0.079 57.978 58.000 -0.167 0.000 1.257 140 F CB 0.191 39.102 39.000 -0.148 0.000 1.570 140 F HN 0.297 nan 8.300 nan 0.000 0.493 141 L N 0.738 122.016 121.223 0.091 0.000 2.632 141 L HA 0.026 4.366 4.340 -0.000 0.000 0.253 141 L C -0.850 176.021 176.870 0.001 0.000 1.232 141 L CA -0.176 54.597 54.840 -0.113 0.000 0.872 141 L CB -1.080 40.778 42.059 -0.334 0.000 1.072 141 L HN 0.589 nan 8.230 nan 0.000 0.616 142 N N 0.514 119.295 118.700 0.136 0.000 2.379 142 N HA 0.333 5.073 4.740 -0.000 0.000 0.260 142 N C -0.297 175.437 175.510 0.374 0.000 1.254 142 N CA -0.362 52.846 53.050 0.263 0.000 0.958 142 N CB 0.338 38.899 38.487 0.123 0.000 1.208 142 N HN 0.334 nan 8.380 nan 0.000 0.532 143 N N 0.014 118.889 118.700 0.292 0.000 2.601 143 N HA -0.226 4.514 4.740 -0.000 0.000 0.298 143 N C -1.551 174.133 175.510 0.291 0.000 1.227 143 N CA 0.275 53.434 53.050 0.181 0.000 0.732 143 N CB -1.311 37.239 38.487 0.105 0.000 0.964 143 N HN 0.428 nan 8.380 nan 0.000 0.549 144 F N -1.360 118.609 119.950 0.032 0.000 2.635 144 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 144 F C -0.502 175.326 175.800 0.047 0.000 1.119 144 F CA -1.373 56.650 58.000 0.038 0.000 1.000 144 F CB 0.441 39.380 39.000 -0.101 0.000 1.278 144 F HN 0.039 nan 8.300 nan 0.000 0.446 145 Y N 3.681 123.995 120.300 0.023 0.000 3.033 145 Y HA 0.477 5.027 4.550 -0.000 0.000 0.491 145 Y C -1.502 174.468 175.900 0.117 0.000 1.358 145 Y CA -0.357 57.653 58.100 -0.149 0.000 1.979 145 Y CB -0.240 38.146 38.460 -0.123 0.000 1.668 145 Y HN 0.512 nan 8.280 nan 0.000 0.729 146 P HA -0.396 nan 4.420 nan 0.000 0.112 146 P C 0.168 177.366 177.300 -0.170 0.000 1.033 146 P CA 2.288 65.279 63.100 -0.181 0.000 0.620 146 P CB -0.926 30.828 31.700 0.090 0.000 1.005 147 K N -3.330 116.801 120.400 -0.448 0.000 11.179 147 K HA -0.320 4.000 4.320 -0.000 0.000 0.530 147 K C 0.061 176.898 176.600 0.396 0.000 0.396 147 K CA 2.262 58.610 56.287 0.102 0.000 1.922 147 K CB -2.643 29.950 32.500 0.155 0.000 0.793 147 K HN 0.166 nan 8.250 nan 0.000 1.249 148 D N 2.168 122.730 120.400 0.270 0.000 2.443 148 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 148 D C 0.302 176.881 176.300 0.465 0.000 1.136 148 D CA 0.859 55.039 54.000 0.301 0.000 0.879 148 D CB 1.093 41.997 40.800 0.174 0.000 1.195 148 D HN 0.400 nan 8.370 nan 0.000 0.443 149 I N 0.554 121.411 120.570 0.478 0.000 3.279 149 I HA 0.366 4.536 4.170 -0.000 0.000 0.315 149 I C -1.686 174.580 176.117 0.249 0.000 1.187 149 I CA -0.827 60.669 61.300 0.326 0.000 0.953 149 I CB 2.579 40.654 38.000 0.124 0.000 1.279 149 I HN 0.281 nan 8.210 nan 0.000 0.465 150 N N 3.001 121.762 118.700 0.101 0.000 2.752 150 N HA 0.400 5.140 4.740 -0.000 0.000 0.268 150 N C -1.387 174.114 175.510 -0.014 0.000 1.190 150 N CA -0.547 52.550 53.050 0.078 0.000 0.897 150 N CB 1.421 39.966 38.487 0.097 0.000 1.515 150 N HN 0.551 nan 8.380 nan 0.000 0.567 151 V N 0.902 120.788 119.914 -0.047 0.000 0.000 151 V HA 0.770 4.889 4.120 -0.000 0.000 0.000 151 V C -0.241 175.824 176.094 -0.048 0.000 0.000 151 V CA -0.402 61.830 62.300 -0.114 0.000 0.000 151 V CB 1.577 33.284 31.823 -0.194 0.000 0.000 151 V HN 0.855 nan 8.190 nan 0.000 0.000 152 K N 0.788 121.127 120.400 -0.100 0.000 2.589 152 K HA 0.219 4.539 4.320 -0.000 0.000 0.298 152 K C -1.955 174.630 176.600 -0.025 0.000 1.136 152 K CA -0.484 55.807 56.287 0.007 0.000 1.020 152 K CB 0.559 33.068 32.500 0.013 0.000 1.345 152 K HN 0.789 nan 8.250 nan 0.000 0.478 153 W N 3.787 125.094 121.300 0.012 0.000 2.184 153 W HA 0.303 4.963 4.660 -0.000 0.000 0.338 153 W C 0.152 176.698 176.519 0.045 0.000 1.257 153 W CA 0.259 57.625 57.345 0.036 0.000 1.243 153 W CB 0.869 30.351 29.460 0.036 0.000 1.122 153 W HN 0.471 nan 8.180 nan 0.000 0.585 154 K N 2.049 122.636 120.400 0.312 0.000 2.687 154 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 154 K C -1.384 175.330 176.600 0.191 0.000 0.994 154 K CA -0.774 55.628 56.287 0.193 0.000 0.913 154 K CB 0.467 33.031 32.500 0.106 0.000 1.202 154 K HN 0.413 nan 8.250 nan 0.000 0.460 155 I N -0.071 120.577 120.570 0.131 0.000 2.312 155 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 155 I C -0.435 175.667 176.117 -0.025 0.000 1.031 155 I CA -0.258 61.043 61.300 0.002 0.000 1.293 155 I CB 0.600 38.513 38.000 -0.145 0.000 1.403 155 I HN 0.608 nan 8.210 nan 0.000 0.484 156 D N 5.658 126.005 120.400 -0.088 0.000 2.812 156 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 156 D C 1.389 177.685 176.300 -0.005 0.000 1.162 156 D CA 1.437 55.405 54.000 -0.054 0.000 0.740 156 D CB -0.715 40.076 40.800 -0.015 0.000 1.000 156 D HN 1.262 nan 8.370 nan 0.000 0.416 157 G N 0.046 108.849 108.800 0.005 0.000 2.243 157 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.276 157 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.276 157 G C 0.491 175.409 174.900 0.031 0.000 0.997 157 G CA 1.122 46.234 45.100 0.019 0.000 0.693 157 G HN 0.733 nan 8.290 nan 0.000 0.529 158 S N -0.665 115.059 115.700 0.040 0.000 2.541 158 S HA 0.526 4.996 4.470 -0.000 0.000 0.283 158 S C 1.156 175.796 174.600 0.066 0.000 1.196 158 S CA 0.409 58.639 58.200 0.050 0.000 1.062 158 S CB 1.512 64.747 63.200 0.059 0.000 1.009 158 S HN 0.451 nan 8.310 nan 0.000 0.502 159 E N 3.460 123.697 120.200 0.063 0.000 1.928 159 E HA -0.109 4.241 4.350 -0.000 0.000 0.215 159 E C 0.176 176.833 176.600 0.095 0.000 0.964 159 E CA 2.007 58.452 56.400 0.075 0.000 0.882 159 E CB -0.083 29.653 29.700 0.060 0.000 0.814 159 E HN 0.810 nan 8.360 nan 0.000 0.565 160 R N -1.119 119.426 120.500 0.075 0.000 1.181 160 R HA -0.135 4.205 4.340 -0.000 0.000 0.422 160 R C -0.761 175.584 176.300 0.075 0.000 1.335 160 R CA 0.620 56.759 56.100 0.065 0.000 1.047 160 R CB -1.151 29.180 30.300 0.053 0.000 3.189 160 R HN 0.378 nan 8.270 nan 0.000 0.504 161 Q N 2.562 122.389 119.800 0.045 0.000 3.087 161 Q HA 0.527 4.867 4.340 -0.000 0.000 0.202 161 Q C 0.695 176.688 176.000 -0.011 0.000 1.163 161 Q CA 0.316 56.142 55.803 0.038 0.000 0.389 161 Q CB -0.137 28.627 28.738 0.042 0.000 5.541 161 Q HN 0.770 nan 8.270 nan 0.000 0.301 162 N N 0.021 118.713 118.700 -0.013 0.000 2.468 162 N HA -0.203 4.537 4.740 -0.000 0.000 0.201 162 N C 0.970 176.436 175.510 -0.074 0.000 0.643 162 N CA 1.989 55.017 53.050 -0.036 0.000 1.579 162 N CB -1.947 36.519 38.487 -0.036 0.000 1.556 162 N HN 0.681 nan 8.380 nan 0.000 0.384 163 G N 0.917 109.646 108.800 -0.118 0.000 2.818 163 G HA2 0.103 4.062 3.960 -0.000 0.000 0.203 163 G HA3 0.103 4.062 3.960 -0.000 0.000 0.203 163 G C 0.291 175.054 174.900 -0.228 0.000 1.172 163 G CA 0.905 45.902 45.100 -0.171 0.000 0.828 163 G HN 0.526 nan 8.290 nan 0.000 0.526 164 V N 0.404 120.216 119.914 -0.169 0.000 2.465 164 V HA 0.726 4.846 4.120 -0.000 0.000 0.279 164 V C -0.625 175.437 176.094 -0.053 0.000 1.045 164 V CA -0.773 61.446 62.300 -0.135 0.000 0.938 164 V CB 1.181 32.990 31.823 -0.023 0.000 0.986 164 V HN 0.174 nan 8.190 nan 0.000 0.467 165 L N 6.567 127.763 121.223 -0.046 0.000 2.482 165 L HA 0.665 5.005 4.340 -0.000 0.000 0.263 165 L C -0.151 176.708 176.870 -0.019 0.000 0.957 165 L CA -0.492 54.337 54.840 -0.018 0.000 0.836 165 L CB 1.906 43.938 42.059 -0.044 0.000 1.324 165 L HN 0.474 nan 8.230 nan 0.000 0.406 166 N N -0.190 118.518 118.700 0.014 0.000 2.948 166 N HA 0.633 5.373 4.740 -0.000 0.000 0.323 166 N C 0.352 175.854 175.510 -0.013 0.000 1.374 166 N CA -0.038 52.965 53.050 -0.079 0.000 0.765 166 N CB 1.476 39.854 38.487 -0.182 0.000 1.152 166 N HN 0.681 nan 8.380 nan 0.000 0.528 167 S N -2.702 113.008 115.700 0.017 0.000 6.814 167 S HA 0.122 4.592 4.470 -0.000 0.000 0.074 167 S C -1.434 173.451 174.600 0.475 0.000 1.323 167 S CA -0.108 58.212 58.200 0.200 0.000 1.268 167 S CB -0.565 62.657 63.200 0.035 0.000 1.647 167 S HN 0.534 nan 8.310 nan 0.000 0.540 168 W N 0.692 122.011 121.300 0.031 0.000 3.078 168 W HA -0.217 4.443 4.660 -0.000 0.000 0.302 168 W C 0.345 176.856 176.519 -0.013 0.000 0.458 168 W CA 1.129 58.490 57.345 0.027 0.000 0.459 168 W CB -1.952 27.479 29.460 -0.049 0.000 2.858 168 W HN 0.667 nan 8.180 nan 0.000 0.416 169 T N -2.073 112.616 114.554 0.225 0.000 2.570 169 T HA 0.430 4.780 4.350 -0.000 0.000 0.239 169 T C -0.798 173.891 174.700 -0.019 0.000 0.829 169 T CA -0.559 61.595 62.100 0.091 0.000 1.264 169 T CB 1.669 70.595 68.868 0.096 0.000 1.546 169 T HN 0.286 nan 8.240 nan 0.000 0.465 170 D N 1.756 122.159 120.400 0.006 0.000 2.364 170 D HA 0.189 4.829 4.640 -0.000 0.000 0.251 170 D C -0.493 175.856 176.300 0.081 0.000 1.282 170 D CA -0.396 53.593 54.000 -0.018 0.000 0.927 170 D CB 0.854 41.642 40.800 -0.020 0.000 1.267 170 D HN 0.583 nan 8.370 nan 0.000 0.531 171 Q N 0.747 120.685 119.800 0.230 0.000 2.386 171 Q HA -0.185 4.155 4.340 -0.000 0.000 0.361 171 Q C -0.518 175.564 176.000 0.136 0.000 1.325 171 Q CA 0.594 56.569 55.803 0.287 0.000 1.097 171 Q CB -0.952 27.958 28.738 0.286 0.000 1.303 171 Q HN 0.483 nan 8.270 nan 0.000 0.377 172 D N 1.015 121.481 120.400 0.111 0.000 2.719 172 D HA -0.052 4.588 4.640 -0.000 0.000 0.265 172 D C 1.123 177.453 176.300 0.049 0.000 1.360 172 D CA 0.843 54.882 54.000 0.066 0.000 1.438 172 D CB 0.198 41.032 40.800 0.057 0.000 1.158 172 D HN 0.406 nan 8.370 nan 0.000 0.537 173 S N 1.686 117.414 115.700 0.046 0.000 3.362 173 S HA -0.308 4.162 4.470 -0.000 0.000 0.532 173 S C 0.355 174.970 174.600 0.025 0.000 0.975 173 S CA 1.691 59.912 58.200 0.035 0.000 3.357 173 S CB -0.295 62.922 63.200 0.029 0.000 2.288 173 S HN 0.538 nan 8.310 nan 0.000 0.501 174 K N 2.501 122.913 120.400 0.019 0.000 2.405 174 K HA 0.016 4.336 4.320 -0.000 0.000 0.276 174 K C 0.593 177.195 176.600 0.004 0.000 1.099 174 K CA 0.988 57.281 56.287 0.010 0.000 1.120 174 K CB -0.287 32.219 32.500 0.010 0.000 0.877 174 K HN 0.677 nan 8.250 nan 0.000 0.472 175 D N 1.385 121.779 120.400 -0.010 0.000 2.554 175 D HA -0.222 4.418 4.640 -0.000 0.000 0.178 175 D C -1.029 175.248 176.300 -0.039 0.000 1.054 175 D CA 1.501 55.483 54.000 -0.031 0.000 1.052 175 D CB -0.818 39.969 40.800 -0.021 0.000 1.112 175 D HN 0.647 nan 8.370 nan 0.000 0.448 176 S N -0.076 115.622 115.700 -0.004 0.000 3.572 176 S HA -0.160 4.310 4.470 -0.000 0.000 0.394 176 S C -0.025 174.576 174.600 0.000 0.000 0.923 176 S CA 1.205 59.420 58.200 0.026 0.000 1.291 176 S CB -1.650 61.566 63.200 0.026 0.000 0.914 176 S HN 0.766 nan 8.310 nan 0.000 0.545 177 T N -0.055 114.488 114.554 -0.017 0.000 2.841 177 T HA 0.643 4.992 4.350 -0.000 0.000 0.283 177 T C -0.042 174.592 174.700 -0.110 0.000 1.000 177 T CA -0.813 61.203 62.100 -0.141 0.000 0.977 177 T CB 1.015 69.831 68.868 -0.087 0.000 0.979 177 T HN 0.314 nan 8.240 nan 0.000 0.446 178 Y N 1.042 121.091 120.300 -0.418 0.000 2.330 178 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 178 Y C 0.787 176.340 175.900 -0.578 0.000 1.278 178 Y CA -0.913 56.893 58.100 -0.490 0.000 1.453 178 Y CB 0.826 38.964 38.460 -0.536 0.000 1.342 178 Y HN 0.690 nan 8.280 nan 0.000 0.590 179 S N 3.115 118.896 115.700 0.136 0.000 2.423 179 S HA 0.165 4.635 4.470 -0.000 0.000 0.213 179 S C -0.808 173.956 174.600 0.274 0.000 1.131 179 S CA -0.796 57.640 58.200 0.393 0.000 1.155 179 S CB 0.754 64.085 63.200 0.218 0.000 1.202 179 S HN 0.554 nan 8.310 nan 0.000 0.441 180 M N 3.306 123.037 119.600 0.217 0.000 2.314 180 M HA 0.602 5.082 4.480 -0.000 0.000 0.342 180 M C -0.354 175.780 176.300 -0.276 0.000 1.171 180 M CA -0.045 55.078 55.300 -0.294 0.000 1.098 180 M CB 1.555 33.387 32.600 -1.280 0.000 1.559 180 M HN 0.629 nan 8.290 nan 0.000 0.459 181 S N 2.941 118.465 115.700 -0.293 0.000 2.502 181 S HA 0.554 5.024 4.470 -0.000 0.000 0.304 181 S C -0.833 173.610 174.600 -0.262 0.000 1.097 181 S CA -0.627 57.410 58.200 -0.272 0.000 1.045 181 S CB 1.534 64.566 63.200 -0.280 0.000 1.019 181 S HN 0.764 nan 8.310 nan 0.000 0.481 182 S N 2.843 118.433 115.700 -0.182 0.000 2.437 182 S HA 0.677 5.147 4.470 -0.000 0.000 0.305 182 S C -0.672 173.998 174.600 0.116 0.000 1.109 182 S CA -0.450 57.759 58.200 0.015 0.000 1.099 182 S CB 0.671 63.993 63.200 0.203 0.000 1.004 182 S HN 0.847 nan 8.310 nan 0.000 0.475 183 T N 5.303 119.843 114.554 -0.023 0.000 2.791 183 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 183 T C -0.529 173.962 174.700 -0.348 0.000 0.999 183 T CA -0.483 61.524 62.100 -0.154 0.000 0.952 183 T CB 0.987 69.742 68.868 -0.188 0.000 0.938 183 T HN 0.639 nan 8.240 nan 0.000 0.444 184 L N 4.356 125.170 121.223 -0.682 0.000 2.259 184 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 184 L C 0.016 176.573 176.870 -0.520 0.000 1.051 184 L CA -0.227 54.095 54.840 -0.862 0.000 0.824 184 L CB 0.428 41.513 42.059 -1.623 0.000 1.206 184 L HN 0.705 nan 8.230 nan 0.000 0.429 185 T N 5.019 119.363 114.554 -0.350 0.000 2.817 185 T HA 0.501 4.851 4.350 -0.000 0.000 0.293 185 T C -0.144 174.434 174.700 -0.204 0.000 0.964 185 T CA -0.497 61.457 62.100 -0.244 0.000 1.085 185 T CB 1.156 69.920 68.868 -0.174 0.000 0.921 185 T HN 0.386 nan 8.240 nan 0.000 0.502 186 L N 1.910 123.030 121.223 -0.173 0.000 2.371 186 L HA 0.341 4.681 4.340 -0.000 0.000 0.262 186 L C 1.448 178.294 176.870 -0.040 0.000 1.006 186 L CA -0.881 53.908 54.840 -0.085 0.000 0.818 186 L CB 2.475 44.511 42.059 -0.037 0.000 1.354 186 L HN 0.722 nan 8.230 nan 0.000 0.415 187 T N 1.069 115.635 114.554 0.019 0.000 2.486 187 T HA -0.236 4.114 4.350 -0.000 0.000 0.257 187 T C 1.123 175.847 174.700 0.040 0.000 1.175 187 T CA 2.495 64.613 62.100 0.030 0.000 1.207 187 T CB 0.003 68.906 68.868 0.059 0.000 0.864 187 T HN 0.750 nan 8.240 nan 0.000 0.405 188 K N -0.681 119.789 120.400 0.118 0.000 2.390 188 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 188 K C 0.515 177.242 176.600 0.211 0.000 2.732 188 K CA 1.083 57.465 56.287 0.158 0.000 1.329 188 K CB -1.152 31.392 32.500 0.073 0.000 2.972 188 K HN 0.231 nan 8.250 nan 0.000 0.314 189 D N 1.083 121.558 120.400 0.125 0.000 2.350 189 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 189 D C 1.492 177.857 176.300 0.108 0.000 0.968 189 D CA 1.351 55.410 54.000 0.097 0.000 0.894 189 D CB 0.203 41.038 40.800 0.058 0.000 0.909 189 D HN 0.582 nan 8.370 nan 0.000 0.520 190 E N -0.547 119.742 120.200 0.147 0.000 2.166 190 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 190 E C 1.738 178.518 176.600 0.301 0.000 0.967 190 E CA 0.135 56.643 56.400 0.180 0.000 0.840 190 E CB -0.257 29.532 29.700 0.147 0.000 0.795 190 E HN 0.368 nan 8.360 nan 0.000 0.470 191 Y N 1.809 122.206 120.300 0.162 0.000 2.114 191 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 191 Y C 1.655 177.723 175.900 0.281 0.000 1.143 191 Y CA 2.246 60.490 58.100 0.239 0.000 1.135 191 Y CB -0.178 38.346 38.460 0.106 0.000 0.980 191 Y HN 0.063 nan 8.280 nan 0.000 0.499 192 E N -0.047 120.198 120.200 0.075 0.000 2.401 192 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 192 E C 1.975 178.521 176.600 -0.090 0.000 1.023 192 E CA 0.522 56.874 56.400 -0.080 0.000 0.859 192 E CB -0.097 29.624 29.700 0.036 0.000 0.780 192 E HN 0.506 nan 8.360 nan 0.000 0.523 193 R N -0.051 120.431 120.500 -0.030 0.000 2.276 193 R HA 0.022 4.362 4.340 -0.000 0.000 0.203 193 R C 0.244 176.310 176.300 -0.390 0.000 1.017 193 R CA 0.538 56.535 56.100 -0.171 0.000 1.010 193 R CB 0.059 30.259 30.300 -0.167 0.000 0.900 193 R HN 0.252 nan 8.270 nan 0.000 0.469 194 H N -1.613 117.329 119.070 -0.214 0.000 2.858 194 H HA 0.350 4.906 4.556 -0.000 0.000 0.318 194 H C 0.686 175.747 175.328 -0.444 0.000 1.419 194 H CA -0.753 55.094 56.048 -0.334 0.000 1.373 194 H CB 1.014 30.507 29.762 -0.449 0.000 1.915 194 H HN -0.174 nan 8.280 nan 0.000 0.704 195 N N -0.644 117.845 118.700 -0.353 0.000 2.804 195 N HA 0.013 4.753 4.740 -0.000 0.000 0.250 195 N C -0.383 174.820 175.510 -0.511 0.000 1.024 195 N CA 0.380 53.206 53.050 -0.374 0.000 0.995 195 N CB 0.387 38.737 38.487 -0.228 0.000 1.690 195 N HN 0.474 nan 8.380 nan 0.000 0.515 196 S N 0.561 115.997 115.700 -0.441 0.000 2.442 196 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 196 S C -1.016 173.369 174.600 -0.358 0.000 1.131 196 S CA -0.614 57.381 58.200 -0.341 0.000 1.092 196 S CB 0.629 63.750 63.200 -0.132 0.000 0.998 196 S HN 0.155 nan 8.310 nan 0.000 0.478 197 Y N 1.258 121.564 120.300 0.009 0.000 2.393 197 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 197 Y C 0.558 176.705 175.900 0.413 0.000 0.988 197 Y CA -0.639 57.632 58.100 0.286 0.000 1.078 197 Y CB 2.714 41.472 38.460 0.496 0.000 1.203 197 Y HN 0.753 nan 8.280 nan 0.000 0.453 198 T N 1.233 116.075 114.554 0.480 0.000 2.883 198 T HA 0.482 4.832 4.350 -0.000 0.000 0.301 198 T C -1.437 173.180 174.700 -0.137 0.000 1.158 198 T CA -0.895 61.315 62.100 0.184 0.000 1.007 198 T CB 1.126 70.059 68.868 0.108 0.000 1.186 198 T HN 0.722 nan 8.240 nan 0.000 0.499 199 c N 0.613 118.983 118.600 -0.384 0.000 2.654 199 c HA 0.615 5.185 4.570 -0.000 0.000 0.315 199 c C -0.217 173.649 174.090 -0.373 0.000 1.054 199 c CA -1.085 54.828 56.329 -0.692 0.000 1.419 199 c CB -0.561 41.216 42.510 -1.222 0.000 1.889 199 c HN 0.922 nan 8.230 nan 0.000 0.447 200 E N 2.216 122.268 120.200 -0.247 0.000 1.941 200 E HA 0.433 4.783 4.350 -0.000 0.000 0.275 200 E C 0.327 176.837 176.600 -0.151 0.000 1.113 200 E CA 0.018 56.328 56.400 -0.149 0.000 0.878 200 E CB 1.056 30.710 29.700 -0.078 0.000 1.070 200 E HN 0.872 nan 8.360 nan 0.000 0.399 201 A N 3.490 126.211 122.820 -0.165 0.000 2.527 201 A HA 0.113 4.433 4.320 -0.000 0.000 0.313 201 A C 0.523 178.056 177.584 -0.084 0.000 1.410 201 A CA -0.601 51.340 52.037 -0.160 0.000 1.060 201 A CB -0.105 18.753 19.000 -0.236 0.000 1.137 201 A HN 0.475 nan 8.150 nan 0.000 0.542 202 T N 1.288 115.820 114.554 -0.037 0.000 2.863 202 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 202 T C 0.085 174.833 174.700 0.081 0.000 0.973 202 T CA -0.310 61.799 62.100 0.015 0.000 0.994 202 T CB -0.401 68.477 68.868 0.017 0.000 0.961 202 T HN 0.632 nan 8.240 nan 0.000 0.552 203 H N 2.935 121.981 119.070 -0.040 0.000 2.499 203 H HA 0.474 5.030 4.556 -0.000 0.000 0.352 203 H C 1.082 176.425 175.328 0.024 0.000 1.237 203 H CA -1.219 54.823 56.048 -0.010 0.000 1.343 203 H CB 1.620 31.362 29.762 -0.033 0.000 1.578 203 H HN 0.414 nan 8.280 nan 0.000 0.577 204 K N 0.518 120.670 120.400 -0.414 0.000 2.365 204 K HA -0.064 4.256 4.320 -0.000 0.000 0.199 204 K C 1.553 177.990 176.600 -0.271 0.000 1.045 204 K CA 1.206 57.314 56.287 -0.300 0.000 0.962 204 K CB -0.768 31.581 32.500 -0.251 0.000 0.759 204 K HN 0.842 nan 8.250 nan 0.000 0.469 205 T N -2.570 111.769 114.554 -0.358 0.000 2.474 205 T HA -0.104 4.246 4.350 -0.000 0.000 0.254 205 T C 1.226 175.893 174.700 -0.056 0.000 1.191 205 T CA 1.122 63.144 62.100 -0.131 0.000 1.231 205 T CB -0.581 68.279 68.868 -0.013 0.000 0.865 205 T HN 0.059 nan 8.240 nan 0.000 0.398 206 S N 0.340 116.027 115.700 -0.021 0.000 2.578 206 S HA 0.470 4.940 4.470 -0.000 0.000 0.301 206 S C 1.236 175.833 174.600 -0.004 0.000 1.091 206 S CA -0.269 57.927 58.200 -0.008 0.000 1.032 206 S CB 1.512 64.715 63.200 0.005 0.000 1.064 206 S HN 0.674 nan 8.310 nan 0.000 0.508 207 T N 0.873 115.426 114.554 -0.003 0.000 3.051 207 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 207 T C 0.693 175.395 174.700 0.004 0.000 1.127 207 T CA 0.316 62.417 62.100 0.001 0.000 1.107 207 T CB -0.531 68.338 68.868 0.002 0.000 0.898 207 T HN 0.522 nan 8.240 nan 0.000 0.517 208 S N 3.086 118.789 115.700 0.004 0.000 2.414 208 S HA 0.355 4.825 4.470 -0.000 0.000 0.290 208 S C -2.738 171.863 174.600 0.003 0.000 1.160 208 S CA -1.372 56.830 58.200 0.003 0.000 1.069 208 S CB 0.287 63.489 63.200 0.004 0.000 1.012 208 S HN 0.187 nan 8.310 nan 0.000 0.510 209 P HA 0.218 nan 4.420 nan 0.000 0.279 209 P C 0.275 177.562 177.300 -0.021 0.000 1.318 209 P CA -0.589 62.505 63.100 -0.010 0.000 0.819 209 P CB 0.240 31.933 31.700 -0.012 0.000 0.927 210 I N 4.507 125.061 120.570 -0.026 0.000 3.094 210 I HA -0.016 4.154 4.170 -0.000 0.000 0.291 210 I C 0.341 176.425 176.117 -0.056 0.000 1.250 210 I CA 0.770 62.048 61.300 -0.037 0.000 1.401 210 I CB 0.563 38.535 38.000 -0.047 0.000 1.343 210 I HN 0.153 nan 8.210 nan 0.000 0.599 211 V N 3.799 123.682 119.914 -0.052 0.000 3.181 211 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 211 V C -0.683 175.380 176.094 -0.052 0.000 1.310 211 V CA -1.117 61.147 62.300 -0.061 0.000 1.067 211 V CB 2.296 34.099 31.823 -0.033 0.000 1.081 211 V HN 0.743 nan 8.190 nan 0.000 0.453 212 K N 0.228 120.601 120.400 -0.046 0.000 2.594 212 K HA 0.556 4.876 4.320 -0.000 0.000 0.274 212 K C -1.158 175.457 176.600 0.025 0.000 1.025 212 K CA 0.133 56.408 56.287 -0.019 0.000 1.010 212 K CB 1.927 34.399 32.500 -0.047 0.000 1.377 212 K HN 1.205 nan 8.250 nan 0.000 0.429 213 S N 2.010 117.779 115.700 0.116 0.000 3.144 213 S HA 0.921 5.391 4.470 -0.000 0.000 0.325 213 S C -0.910 174.008 174.600 0.529 0.000 1.161 213 S CA -0.968 57.424 58.200 0.321 0.000 0.920 213 S CB 1.368 64.716 63.200 0.248 0.000 1.340 213 S HN 0.747 nan 8.310 nan 0.000 0.681 214 F N -1.175 118.843 119.950 0.114 0.000 2.940 214 F HA 0.462 4.989 4.527 -0.000 0.000 0.334 214 F C -1.728 174.140 175.800 0.112 0.000 1.129 214 F CA -1.207 56.856 58.000 0.106 0.000 0.893 214 F CB 0.635 39.711 39.000 0.127 0.000 1.363 214 F HN 0.810 nan 8.300 nan 0.000 0.452 215 N N 1.109 119.725 118.700 -0.139 0.000 2.483 215 N HA 0.516 5.256 4.740 -0.000 0.000 0.285 215 N C -1.303 174.030 175.510 -0.296 0.000 1.210 215 N CA -0.814 52.063 53.050 -0.288 0.000 0.931 215 N CB 1.994 40.405 38.487 -0.127 0.000 1.220 215 N HN 0.773 nan 8.380 nan 0.000 0.542 216 R N 0.319 120.661 120.500 -0.263 0.000 2.401 216 R HA 0.259 4.599 4.340 -0.000 0.000 0.299 216 R C 0.230 176.524 176.300 -0.010 0.000 1.064 216 R CA 0.268 56.303 56.100 -0.108 0.000 1.000 216 R CB 0.480 30.675 30.300 -0.175 0.000 0.973 216 R HN 0.806 nan 8.270 nan 0.000 0.438 217 G N 2.536 111.383 108.800 0.079 0.000 3.168 217 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.268 217 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.268 217 G C -0.531 174.401 174.900 0.053 0.000 0.800 217 G CA -0.319 44.825 45.100 0.073 0.000 0.765 217 G HN 0.631 nan 8.290 nan 0.000 0.368 218 E N 0.077 120.321 120.200 0.073 0.000 2.456 218 E HA 0.655 5.005 4.350 -0.000 0.000 0.278 218 E C -0.516 176.116 176.600 0.054 0.000 1.034 218 E CA -0.495 55.941 56.400 0.059 0.000 0.846 218 E CB 2.521 32.266 29.700 0.075 0.000 1.460 218 E HN 0.746 nan 8.360 nan 0.000 0.463 219 C N 0.000 119.325 119.300 0.041 0.000 2.653 219 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 219 C CA 0.000 59.037 59.018 0.032 0.000 1.963 219 C CB 0.000 27.753 27.740 0.022 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568