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 3be1_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASRSIS GYVAWYQQKP GKAPKLLIYW DATA SEQUENCE GSYLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.083 121.677 120.570 0.041 0.000 2.569 2 I HA 0.304 4.473 4.170 -0.000 0.000 0.290 2 I C -0.992 175.154 176.117 0.048 0.000 1.088 2 I CA -0.559 60.773 61.300 0.054 0.000 1.047 2 I CB 2.030 40.075 38.000 0.075 0.000 1.237 2 I HN 0.175 nan 8.210 nan 0.000 0.421 3 Q N 5.929 125.761 119.800 0.053 0.000 2.307 3 Q HA 0.563 4.903 4.340 -0.000 0.000 0.262 3 Q C -0.965 175.079 176.000 0.074 0.000 0.961 3 Q CA -0.697 55.141 55.803 0.058 0.000 0.882 3 Q CB 2.204 30.973 28.738 0.052 0.000 1.264 3 Q HN 0.389 nan 8.270 nan 0.000 0.446 4 M N 1.826 121.477 119.600 0.085 0.000 2.238 4 M HA 0.387 4.867 4.480 -0.000 0.000 0.350 4 M C -0.613 175.753 176.300 0.111 0.000 1.138 4 M CA -0.217 55.147 55.300 0.108 0.000 1.040 4 M CB 1.380 34.042 32.600 0.103 0.000 1.639 4 M HN 0.467 nan 8.290 nan 0.000 0.451 5 T N 3.392 118.012 114.554 0.110 0.000 2.930 5 T HA 0.391 4.740 4.350 -0.000 0.000 0.313 5 T C -0.093 174.678 174.700 0.119 0.000 1.019 5 T CA -0.618 61.543 62.100 0.101 0.000 1.004 5 T CB 1.265 70.176 68.868 0.072 0.000 0.987 5 T HN 0.517 nan 8.240 nan 0.000 0.456 6 Q N 1.746 121.631 119.800 0.141 0.000 2.260 6 Q HA 0.702 5.042 4.340 -0.000 0.000 0.238 6 Q C -0.032 176.046 176.000 0.129 0.000 0.948 6 Q CA -0.697 55.209 55.803 0.171 0.000 0.895 6 Q CB 1.373 30.233 28.738 0.203 0.000 1.218 6 Q HN 0.746 nan 8.270 nan 0.000 0.470 7 S N 0.665 116.443 115.700 0.131 0.000 2.548 7 S HA 0.522 4.991 4.470 -0.000 0.000 0.278 7 S C -2.937 171.711 174.600 0.079 0.000 1.150 7 S CA -1.277 56.976 58.200 0.089 0.000 0.907 7 S CB 1.818 65.058 63.200 0.067 0.000 1.108 7 S HN 0.338 nan 8.310 nan 0.000 0.459 8 P HA 0.335 nan 4.420 nan 0.000 0.274 8 P C 0.408 177.743 177.300 0.059 0.000 1.246 8 P CA -0.403 62.728 63.100 0.052 0.000 0.795 8 P CB 0.740 32.464 31.700 0.040 0.000 1.006 9 S N -0.838 114.893 115.700 0.052 0.000 2.489 9 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 9 S C 0.728 175.350 174.600 0.037 0.000 0.995 9 S CA 0.538 58.766 58.200 0.046 0.000 0.934 9 S CB -0.358 62.869 63.200 0.044 0.000 0.771 9 S HN 0.714 nan 8.310 nan 0.000 0.522 10 S N 0.374 116.099 115.700 0.042 0.000 2.543 10 S HA 0.710 5.179 4.470 -0.000 0.000 0.274 10 S C -1.176 173.455 174.600 0.052 0.000 1.149 10 S CA -1.237 56.990 58.200 0.045 0.000 0.866 10 S CB 1.793 65.022 63.200 0.048 0.000 1.111 10 S HN 0.288 nan 8.310 nan 0.000 0.457 11 L N -1.781 119.479 121.223 0.062 0.000 2.568 11 L HA 1.029 5.369 4.340 -0.000 0.000 0.257 11 L C -0.915 176.007 176.870 0.088 0.000 1.024 11 L CA -0.600 54.277 54.840 0.062 0.000 0.854 11 L CB 1.786 43.869 42.059 0.040 0.000 1.460 11 L HN 0.784 nan 8.230 nan 0.000 0.409 12 S N 0.503 116.254 115.700 0.085 0.000 2.776 12 S HA 0.929 5.399 4.470 -0.000 0.000 0.284 12 S C -0.905 173.743 174.600 0.079 0.000 1.160 12 S CA 0.323 58.590 58.200 0.112 0.000 1.051 12 S CB 0.866 64.152 63.200 0.143 0.000 1.037 12 S HN 1.345 nan 8.310 nan 0.000 0.485 13 A N 3.323 126.181 122.820 0.063 0.000 2.479 13 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 13 A C -0.277 177.316 177.584 0.014 0.000 1.121 13 A CA -0.698 51.356 52.037 0.028 0.000 0.743 13 A CB 1.713 20.714 19.000 0.002 0.000 1.323 13 A HN 0.692 nan 8.150 nan 0.000 0.415 14 S N -0.492 115.205 115.700 -0.006 0.000 2.654 14 S HA 0.483 4.952 4.470 -0.000 0.000 0.283 14 S C 0.028 174.605 174.600 -0.038 0.000 1.180 14 S CA -0.572 57.613 58.200 -0.026 0.000 1.021 14 S CB 1.428 64.615 63.200 -0.021 0.000 1.018 14 S HN 0.669 nan 8.310 nan 0.000 0.532 15 V N 2.314 122.198 119.914 -0.050 0.000 2.509 15 V HA 0.331 4.451 4.120 -0.000 0.000 0.297 15 V C 1.491 177.554 176.094 -0.051 0.000 1.014 15 V CA 1.572 63.841 62.300 -0.052 0.000 1.127 15 V CB -0.392 31.397 31.823 -0.056 0.000 0.925 15 V HN 1.292 nan 8.190 nan 0.000 0.480 16 G N 3.706 112.471 108.800 -0.059 0.000 2.234 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 16 G C 0.079 174.940 174.900 -0.065 0.000 0.997 16 G CA 0.173 45.236 45.100 -0.061 0.000 0.623 16 G HN 0.750 nan 8.290 nan 0.000 0.514 17 D N 0.273 120.637 120.400 -0.060 0.000 2.358 17 D HA 0.476 5.116 4.640 -0.000 0.000 0.244 17 D C 0.748 177.001 176.300 -0.079 0.000 1.163 17 D CA -0.484 53.481 54.000 -0.058 0.000 0.945 17 D CB 0.410 41.184 40.800 -0.043 0.000 1.152 17 D HN 0.317 nan 8.370 nan 0.000 0.451 18 R N 1.810 122.264 120.500 -0.077 0.000 2.221 18 R HA 0.401 4.741 4.340 -0.000 0.000 0.327 18 R C -1.236 175.006 176.300 -0.097 0.000 1.033 18 R CA -0.595 55.447 56.100 -0.097 0.000 0.887 18 R CB 0.475 30.725 30.300 -0.083 0.000 1.057 18 R HN 0.224 nan 8.270 nan 0.000 0.455 19 V N 3.348 123.184 119.914 -0.130 0.000 2.547 19 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 19 V C -0.164 175.838 176.094 -0.153 0.000 1.040 19 V CA -0.585 61.637 62.300 -0.129 0.000 0.913 19 V CB 2.052 33.784 31.823 -0.152 0.000 0.992 19 V HN 0.801 nan 8.190 nan 0.000 0.449 20 T N 5.332 119.813 114.554 -0.122 0.000 3.038 20 T HA 0.526 4.876 4.350 -0.000 0.000 0.344 20 T C -0.389 174.254 174.700 -0.096 0.000 1.054 20 T CA -0.115 61.911 62.100 -0.124 0.000 1.092 20 T CB 0.352 69.171 68.868 -0.083 0.000 1.031 20 T HN 0.387 nan 8.240 nan 0.000 0.482 21 I N 3.683 124.168 120.570 -0.142 0.000 2.395 21 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 21 I C 1.163 177.299 176.117 0.030 0.000 1.023 21 I CA -0.483 60.786 61.300 -0.052 0.000 1.350 21 I CB 1.253 39.210 38.000 -0.072 0.000 1.409 21 I HN 0.551 nan 8.210 nan 0.000 0.507 22 T N 2.398 117.034 114.554 0.136 0.000 2.952 22 T HA 0.594 4.943 4.350 -0.000 0.000 0.286 22 T C -0.656 174.249 174.700 0.342 0.000 1.024 22 T CA -0.771 61.466 62.100 0.228 0.000 1.029 22 T CB 1.912 70.849 68.868 0.114 0.000 1.094 22 T HN 0.700 nan 8.240 nan 0.000 0.515 23 c N 1.735 120.556 118.600 0.368 0.000 2.686 23 c HA 0.792 5.362 4.570 -0.000 0.000 0.318 23 c C -0.731 173.438 174.090 0.130 0.000 1.160 23 c CA -0.660 55.853 56.329 0.306 0.000 1.396 23 c CB 0.858 43.575 42.510 0.344 0.000 1.924 23 c HN 1.149 nan 8.230 nan 0.000 0.471 24 R N 3.944 124.488 120.500 0.073 0.000 2.451 24 R HA 0.656 4.995 4.340 -0.000 0.000 0.307 24 R C -0.184 176.130 176.300 0.024 0.000 0.965 24 R CA -0.143 55.929 56.100 -0.047 0.000 0.865 24 R CB 1.558 31.837 30.300 -0.035 0.000 1.174 24 R HN 0.974 nan 8.270 nan 0.000 0.455 25 A N 2.111 124.940 122.820 0.016 0.000 2.407 25 A HA 0.271 4.591 4.320 -0.000 0.000 0.248 25 A C 0.068 177.674 177.584 0.037 0.000 1.082 25 A CA -0.097 51.997 52.037 0.094 0.000 0.785 25 A CB 0.606 19.711 19.000 0.175 0.000 1.020 25 A HN 0.724 nan 8.150 nan 0.000 0.489 26 S N 2.920 118.650 115.700 0.050 0.000 2.204 26 S HA 0.466 4.936 4.470 -0.000 0.000 0.147 26 S C 0.570 175.193 174.600 0.038 0.000 1.711 26 S CA -0.137 58.083 58.200 0.033 0.000 1.274 26 S CB -0.254 62.966 63.200 0.032 0.000 1.257 26 S HN 1.064 nan 8.310 nan 0.000 0.404 27 R N 1.282 121.770 120.500 -0.019 0.000 3.830 27 R HA -0.217 4.123 4.340 -0.000 0.000 0.431 27 R C -0.521 175.741 176.300 -0.062 0.000 0.243 27 R CA 1.299 57.380 56.100 -0.032 0.000 1.371 27 R CB -2.031 28.257 30.300 -0.020 0.000 0.946 27 R HN 0.665 nan 8.270 nan 0.000 0.585 28 S N -0.527 115.094 115.700 -0.131 0.000 2.382 28 S HA 0.348 4.818 4.470 -0.000 0.000 0.228 28 S C 0.425 174.950 174.600 -0.124 0.000 0.996 28 S CA -0.549 57.606 58.200 -0.075 0.000 1.094 28 S CB 0.988 64.184 63.200 -0.007 0.000 1.209 28 S HN 0.407 nan 8.310 nan 0.000 0.420 29 I N 1.548 122.051 120.570 -0.112 0.000 2.928 29 I HA -0.148 4.022 4.170 -0.000 0.000 0.266 29 I C 2.404 178.536 176.117 0.026 0.000 1.234 29 I CA 0.751 61.983 61.300 -0.112 0.000 1.483 29 I CB -0.305 37.676 38.000 -0.032 0.000 1.097 29 I HN 0.707 nan 8.210 nan 0.000 0.455 30 S N 1.708 117.532 115.700 0.206 0.000 2.445 30 S HA -0.336 4.134 4.470 -0.000 0.000 0.293 30 S C 1.994 176.530 174.600 -0.107 0.000 1.163 30 S CA 1.836 60.147 58.200 0.184 0.000 1.287 30 S CB -1.835 61.458 63.200 0.155 0.000 1.234 30 S HN 0.530 nan 8.310 nan 0.000 0.446 31 G N -0.800 107.854 108.800 -0.243 0.000 3.061 31 G HA2 0.280 4.240 3.960 -0.000 0.000 0.208 31 G HA3 0.280 4.240 3.960 -0.000 0.000 0.208 31 G C -0.016 174.444 174.900 -0.733 0.000 1.175 31 G CA 0.099 44.912 45.100 -0.479 0.000 0.812 31 G HN 0.661 nan 8.290 nan 0.000 0.523 32 Y N -0.573 119.672 120.300 -0.093 0.000 2.666 32 Y HA 0.437 4.987 4.550 -0.000 0.000 0.264 32 Y C 0.046 175.686 175.900 -0.434 0.000 1.054 32 Y CA -0.978 56.995 58.100 -0.212 0.000 1.121 32 Y CB 0.589 38.952 38.460 -0.162 0.000 1.190 32 Y HN -0.075 nan 8.280 nan 0.000 0.587 33 V N 0.686 120.441 119.914 -0.265 0.000 2.769 33 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 33 V C -0.195 175.784 176.094 -0.192 0.000 1.061 33 V CA -0.946 61.121 62.300 -0.388 0.000 0.931 33 V CB 1.855 33.171 31.823 -0.844 0.000 1.010 33 V HN 0.272 nan 8.190 nan 0.000 0.433 34 A N 2.684 125.375 122.820 -0.215 0.000 2.469 34 A HA 0.911 5.231 4.320 -0.000 0.000 0.299 34 A C -1.989 175.373 177.584 -0.369 0.000 1.098 34 A CA -0.585 51.345 52.037 -0.177 0.000 0.737 34 A CB 1.321 20.257 19.000 -0.106 0.000 1.312 34 A HN 0.772 nan 8.150 nan 0.000 0.414 35 W N -0.314 120.872 121.300 -0.190 0.000 2.736 35 W HA 0.695 5.355 4.660 -0.000 0.000 0.335 35 W C -1.256 175.099 176.519 -0.272 0.000 1.059 35 W CA 0.034 57.351 57.345 -0.046 0.000 1.226 35 W CB 1.584 31.070 29.460 0.043 0.000 1.416 35 W HN 0.600 nan 8.180 nan 0.000 0.505 36 Y N 0.787 121.357 120.300 0.449 0.000 2.512 36 Y HA 0.357 4.907 4.550 -0.000 0.000 0.348 36 Y C -0.152 175.904 175.900 0.260 0.000 0.990 36 Y CA -1.461 56.806 58.100 0.279 0.000 1.033 36 Y CB 2.066 40.656 38.460 0.216 0.000 1.259 36 Y HN 0.304 nan 8.280 nan 0.000 0.461 37 Q N 2.697 122.630 119.800 0.222 0.000 2.293 37 Q HA 0.414 4.754 4.340 -0.000 0.000 0.261 37 Q C -1.426 174.546 176.000 -0.047 0.000 0.960 37 Q CA -0.745 55.014 55.803 -0.073 0.000 0.882 37 Q CB 1.736 30.393 28.738 -0.134 0.000 1.275 37 Q HN 0.808 nan 8.270 nan 0.000 0.445 38 Q N 3.237 122.954 119.800 -0.137 0.000 2.323 38 Q HA 0.390 4.730 4.340 -0.000 0.000 0.271 38 Q C -1.502 174.419 176.000 -0.132 0.000 1.048 38 Q CA -0.680 55.087 55.803 -0.059 0.000 0.792 38 Q CB 1.702 30.481 28.738 0.069 0.000 1.280 38 Q HN 0.528 nan 8.270 nan 0.000 0.441 39 K N 3.467 123.827 120.400 -0.067 0.000 2.156 39 K HA 0.465 4.785 4.320 -0.000 0.000 0.254 39 K C -2.543 174.062 176.600 0.008 0.000 0.950 39 K CA -2.059 54.208 56.287 -0.033 0.000 0.849 39 K CB 1.280 33.798 32.500 0.030 0.000 1.100 39 K HN 0.429 nan 8.250 nan 0.000 0.434 40 P HA -0.156 nan 4.420 nan 0.000 0.255 40 P C 0.748 178.076 177.300 0.047 0.000 1.161 40 P CA 1.389 64.529 63.100 0.067 0.000 0.768 40 P CB 0.052 31.840 31.700 0.146 0.000 0.746 41 G N 2.797 111.611 108.800 0.024 0.000 2.498 41 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.229 41 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.229 41 G C 0.445 175.345 174.900 -0.001 0.000 1.156 41 G CA -0.102 45.006 45.100 0.012 0.000 0.680 41 G HN 0.511 nan 8.290 nan 0.000 0.512 42 K N 1.652 122.054 120.400 0.004 0.000 2.230 42 K HA 0.616 4.935 4.320 -0.000 0.000 0.253 42 K C 0.831 177.419 176.600 -0.020 0.000 1.008 42 K CA 0.432 56.717 56.287 -0.003 0.000 0.910 42 K CB 0.778 33.283 32.500 0.008 0.000 0.994 42 K HN 0.764 nan 8.250 nan 0.000 0.495 43 A N 2.973 125.779 122.820 -0.023 0.000 2.340 43 A HA 0.395 4.715 4.320 -0.000 0.000 0.268 43 A C -2.132 175.431 177.584 -0.034 0.000 1.100 43 A CA -1.301 50.710 52.037 -0.043 0.000 0.803 43 A CB -0.292 18.685 19.000 -0.038 0.000 1.043 43 A HN 0.367 nan 8.150 nan 0.000 0.488 44 P HA 0.110 nan 4.420 nan 0.000 0.265 44 P C -0.632 176.703 177.300 0.058 0.000 1.187 44 P CA 0.398 63.490 63.100 -0.013 0.000 0.766 44 P CB 0.352 31.980 31.700 -0.121 0.000 0.820 45 K N 2.039 122.499 120.400 0.100 0.000 2.221 45 K HA 0.367 4.687 4.320 -0.000 0.000 0.258 45 K C -0.458 176.222 176.600 0.134 0.000 0.944 45 K CA -1.147 55.196 56.287 0.094 0.000 0.823 45 K CB 1.369 33.898 32.500 0.048 0.000 1.113 45 K HN 0.272 nan 8.250 nan 0.000 0.431 46 L N 4.140 125.375 121.223 0.021 0.000 2.453 46 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 46 L C 0.379 177.161 176.870 -0.147 0.000 1.182 46 L CA 0.706 55.407 54.840 -0.232 0.000 0.858 46 L CB 0.219 41.938 42.059 -0.567 0.000 1.120 46 L HN 0.735 nan 8.230 nan 0.000 0.474 47 L N 4.734 125.879 121.223 -0.130 0.000 2.435 47 L HA 0.309 4.648 4.340 -0.000 0.000 0.195 47 L C -0.100 176.805 176.870 0.058 0.000 1.072 47 L CA 0.017 54.831 54.840 -0.043 0.000 0.833 47 L CB 0.177 42.194 42.059 -0.070 0.000 1.081 47 L HN 0.416 nan 8.230 nan 0.000 0.485 48 I N -0.414 120.197 120.570 0.068 0.000 2.686 48 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 48 I C -1.099 175.076 176.117 0.097 0.000 1.114 48 I CA -0.662 60.706 61.300 0.114 0.000 1.038 48 I CB 1.854 40.001 38.000 0.245 0.000 1.238 48 I HN 0.041 nan 8.210 nan 0.000 0.420 49 Y N 1.404 121.710 120.300 0.010 0.000 2.609 49 Y HA 0.585 5.135 4.550 -0.000 0.000 0.342 49 Y C -0.730 175.217 175.900 0.077 0.000 1.058 49 Y CA -1.456 56.584 58.100 -0.100 0.000 1.055 49 Y CB 0.809 39.035 38.460 -0.389 0.000 1.292 49 Y HN 0.559 nan 8.280 nan 0.000 0.476 50 W N 2.099 123.526 121.300 0.211 0.000 6.349 50 W HA -0.146 4.514 4.660 -0.000 0.000 0.388 50 W C 1.137 177.651 176.519 -0.008 0.000 1.429 50 W CA 2.075 59.443 57.345 0.038 0.000 1.047 50 W CB -1.896 27.549 29.460 -0.025 0.000 2.567 50 W HN 1.614 nan 8.180 nan 0.000 1.594 51 G N -1.617 107.282 108.800 0.164 0.000 2.900 51 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.223 51 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.223 51 G C 1.081 176.078 174.900 0.162 0.000 1.293 51 G CA 1.697 46.872 45.100 0.125 0.000 0.792 51 G HN 1.297 nan 8.290 nan 0.000 0.527 52 S N -1.191 114.594 115.700 0.141 0.000 2.728 52 S HA 0.497 4.967 4.470 -0.000 0.000 0.257 52 S C 0.330 174.879 174.600 -0.085 0.000 1.060 52 S CA -0.052 58.165 58.200 0.029 0.000 1.126 52 S CB 0.419 63.604 63.200 -0.025 0.000 1.099 52 S HN 0.536 nan 8.310 nan 0.000 0.617 53 Y N 2.360 122.501 120.300 -0.265 0.000 2.402 53 Y HA 0.544 5.094 4.550 -0.000 0.000 0.333 53 Y C 0.160 175.766 175.900 -0.489 0.000 1.076 53 Y CA -1.188 56.637 58.100 -0.458 0.000 1.299 53 Y CB 0.589 38.555 38.460 -0.825 0.000 1.197 53 Y HN 0.213 nan 8.280 nan 0.000 0.517 54 L N 5.806 126.977 121.223 -0.087 0.000 2.319 54 L HA 0.222 4.562 4.340 -0.000 0.000 0.280 54 L C -0.772 176.220 176.870 0.202 0.000 1.099 54 L CA -0.629 54.236 54.840 0.042 0.000 0.828 54 L CB -0.303 41.782 42.059 0.044 0.000 1.150 54 L HN 0.535 nan 8.230 nan 0.000 0.442 55 Y N 3.740 124.135 120.300 0.157 0.000 2.379 55 Y HA 0.233 4.782 4.550 -0.000 0.000 0.337 55 Y C 0.834 176.799 175.900 0.108 0.000 1.238 55 Y CA 0.316 58.550 58.100 0.223 0.000 1.405 55 Y CB 0.935 39.487 38.460 0.152 0.000 1.310 55 Y HN 0.779 nan 8.280 nan 0.000 0.569 56 S N 2.509 117.846 115.700 -0.605 0.000 2.572 56 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 56 S C 1.056 175.489 174.600 -0.279 0.000 1.341 56 S CA 0.573 58.537 58.200 -0.394 0.000 1.043 56 S CB -0.212 62.733 63.200 -0.425 0.000 0.887 56 S HN 1.515 nan 8.310 nan 0.000 0.516 57 G N 2.289 111.025 108.800 -0.107 0.000 2.267 57 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.257 57 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.257 57 G C 0.110 175.031 174.900 0.035 0.000 0.998 57 G CA 0.209 45.294 45.100 -0.025 0.000 0.620 57 G HN 1.054 nan 8.290 nan 0.000 0.529 58 V N 3.129 123.075 119.914 0.053 0.000 2.461 58 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 58 V C -1.333 174.849 176.094 0.147 0.000 1.047 58 V CA -1.336 61.016 62.300 0.086 0.000 0.955 58 V CB 1.264 33.123 31.823 0.060 0.000 0.988 58 V HN 0.169 nan 8.190 nan 0.000 0.471 59 P HA 0.062 nan 4.420 nan 0.000 0.267 59 P C 0.893 178.328 177.300 0.225 0.000 1.200 59 P CA 0.043 63.276 63.100 0.222 0.000 0.772 59 P CB 0.525 32.378 31.700 0.255 0.000 0.855 60 S N 3.214 118.978 115.700 0.106 0.000 2.447 60 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 60 S C 1.600 176.217 174.600 0.027 0.000 1.006 60 S CA 0.554 58.793 58.200 0.065 0.000 0.957 60 S CB -0.715 62.498 63.200 0.022 0.000 0.773 60 S HN 0.565 nan 8.310 nan 0.000 0.507 61 R N 0.342 120.826 120.500 -0.028 0.000 2.159 61 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 61 R C -0.238 175.913 176.300 -0.248 0.000 1.131 61 R CA 0.621 56.626 56.100 -0.157 0.000 0.982 61 R CB -0.909 29.250 30.300 -0.236 0.000 0.868 61 R HN 0.409 nan 8.270 nan 0.000 0.453 62 F N 2.336 122.252 119.950 -0.057 0.000 2.504 62 F HA 0.148 4.674 4.527 -0.000 0.000 0.369 62 F C 0.791 176.534 175.800 -0.096 0.000 1.082 62 F CA 0.286 58.233 58.000 -0.088 0.000 1.216 62 F CB 1.131 40.105 39.000 -0.042 0.000 1.108 62 F HN 0.141 nan 8.300 nan 0.000 0.554 63 S N 2.190 117.902 115.700 0.020 0.000 2.588 63 S HA 0.915 5.385 4.470 -0.000 0.000 0.275 63 S C -0.751 173.790 174.600 -0.099 0.000 1.130 63 S CA -0.573 57.608 58.200 -0.032 0.000 0.855 63 S CB 1.941 65.108 63.200 -0.056 0.000 1.116 63 S HN 0.953 nan 8.310 nan 0.000 0.472 64 G N 0.912 109.674 108.800 -0.065 0.000 2.687 64 G HA2 0.630 4.590 3.960 -0.000 0.000 0.301 64 G HA3 0.630 4.590 3.960 -0.000 0.000 0.301 64 G C -0.644 174.281 174.900 0.042 0.000 1.416 64 G CA -0.305 44.769 45.100 -0.045 0.000 1.005 64 G HN 1.391 nan 8.290 nan 0.000 0.509 65 S N 0.495 116.242 115.700 0.078 0.000 2.671 65 S HA 0.982 5.451 4.470 -0.000 0.000 0.299 65 S C -0.098 174.627 174.600 0.209 0.000 1.116 65 S CA -0.386 57.876 58.200 0.104 0.000 0.912 65 S CB 2.417 65.646 63.200 0.048 0.000 1.130 65 S HN 2.046 nan 8.310 nan 0.000 0.501 66 G N -0.091 108.823 108.800 0.191 0.000 2.473 66 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 66 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 66 G C -1.235 173.777 174.900 0.186 0.000 1.575 66 G CA -0.155 45.117 45.100 0.286 0.000 0.846 66 G HN 1.798 nan 8.290 nan 0.000 0.585 67 S N -0.239 115.549 115.700 0.147 0.000 2.548 67 S HA 0.896 5.366 4.470 -0.000 0.000 0.278 67 S C 0.620 175.237 174.600 0.029 0.000 1.150 67 S CA 0.392 58.642 58.200 0.082 0.000 0.907 67 S CB 1.442 64.666 63.200 0.040 0.000 1.108 67 S HN 2.865 nan 8.310 nan 0.000 0.459 68 G N 2.257 111.078 108.800 0.035 0.000 2.588 68 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 68 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 68 G C 0.609 175.507 174.900 -0.004 0.000 1.211 68 G CA 1.070 46.165 45.100 -0.008 0.000 0.958 68 G HN 2.283 nan 8.290 nan 0.000 0.543 69 T N -1.708 112.757 114.554 -0.149 0.000 3.145 69 T HA 0.469 4.819 4.350 -0.000 0.000 0.281 69 T C -0.318 173.801 174.700 -0.967 0.000 1.003 69 T CA 0.825 62.754 62.100 -0.285 0.000 0.901 69 T CB 0.414 69.209 68.868 -0.122 0.000 1.112 69 T HN 0.568 nan 8.240 nan 0.000 0.535 70 D N 1.583 121.444 120.400 -0.898 0.000 2.391 70 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 70 D C -0.990 174.878 176.300 -0.721 0.000 1.069 70 D CA -0.319 53.191 54.000 -0.817 0.000 0.831 70 D CB 1.594 42.205 40.800 -0.315 0.000 1.204 70 D HN 0.322 nan 8.370 nan 0.000 0.503 71 F N -0.186 119.844 119.950 0.133 0.000 2.577 71 F HA 0.518 5.044 4.527 -0.000 0.000 0.318 71 F C 0.408 176.397 175.800 0.317 0.000 1.065 71 F CA -0.892 57.240 58.000 0.220 0.000 0.929 71 F CB 2.252 41.406 39.000 0.256 0.000 1.237 71 F HN -0.090 nan 8.300 nan 0.000 0.468 72 T N 2.726 117.544 114.554 0.441 0.000 2.937 72 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 72 T C -1.450 173.199 174.700 -0.085 0.000 0.991 72 T CA -0.415 61.791 62.100 0.178 0.000 0.990 72 T CB 1.473 70.379 68.868 0.062 0.000 0.991 72 T HN 0.549 nan 8.240 nan 0.000 0.440 73 L N 5.214 126.101 121.223 -0.560 0.000 2.255 73 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 73 L C 0.547 177.137 176.870 -0.467 0.000 1.046 73 L CA 0.009 54.337 54.840 -0.852 0.000 0.816 73 L CB 0.530 41.580 42.059 -1.682 0.000 1.197 73 L HN 0.750 nan 8.230 nan 0.000 0.427 74 T N 2.779 117.152 114.554 -0.302 0.000 2.907 74 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 74 T C -0.002 174.544 174.700 -0.256 0.000 1.004 74 T CA -0.604 61.355 62.100 -0.235 0.000 1.063 74 T CB 1.151 69.924 68.868 -0.159 0.000 0.992 74 T HN 0.452 nan 8.240 nan 0.000 0.483 75 I N 3.158 123.556 120.570 -0.287 0.000 2.437 75 I HA 0.182 4.352 4.170 -0.000 0.000 0.279 75 I C 1.276 177.222 176.117 -0.285 0.000 1.028 75 I CA -0.838 60.232 61.300 -0.383 0.000 1.142 75 I CB 1.815 39.526 38.000 -0.482 0.000 1.266 75 I HN 0.944 nan 8.210 nan 0.000 0.461 76 S N 2.250 117.802 115.700 -0.248 0.000 2.481 76 S HA -0.032 4.437 4.470 -0.000 0.000 0.231 76 S C 0.948 175.457 174.600 -0.151 0.000 0.996 76 S CA 0.229 58.328 58.200 -0.168 0.000 0.942 76 S CB 0.097 63.217 63.200 -0.133 0.000 0.768 76 S HN 0.556 nan 8.310 nan 0.000 0.520 77 S N 0.672 116.262 115.700 -0.185 0.000 2.488 77 S HA 0.394 4.864 4.470 -0.000 0.000 0.151 77 S C -0.639 173.867 174.600 -0.158 0.000 1.401 77 S CA -0.784 57.330 58.200 -0.143 0.000 1.221 77 S CB -0.203 62.929 63.200 -0.114 0.000 1.407 77 S HN 0.407 nan 8.310 nan 0.000 0.406 78 L N 3.771 124.905 121.223 -0.148 0.000 2.593 78 L HA 0.221 4.561 4.340 -0.000 0.000 0.287 78 L C -0.019 176.800 176.870 -0.086 0.000 1.243 78 L CA 1.513 56.276 54.840 -0.128 0.000 0.890 78 L CB 0.397 42.405 42.059 -0.085 0.000 1.134 78 L HN 0.549 nan 8.230 nan 0.000 0.502 79 Q N 5.618 125.381 119.800 -0.062 0.000 2.399 79 Q HA 0.418 4.758 4.340 -0.000 0.000 0.276 79 Q C -1.934 174.073 176.000 0.012 0.000 1.098 79 Q CA -1.872 53.915 55.803 -0.026 0.000 0.827 79 Q CB 1.200 29.928 28.738 -0.016 0.000 1.386 79 Q HN 0.348 nan 8.270 nan 0.000 0.443 80 P HA -0.124 nan 4.420 nan 0.000 0.220 80 P C 0.331 177.664 177.300 0.055 0.000 1.148 80 P CA 1.206 64.306 63.100 0.000 0.000 0.803 80 P CB 0.453 32.126 31.700 -0.045 0.000 0.782 81 E N -0.099 120.143 120.200 0.070 0.000 2.209 81 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 81 E C 1.287 178.003 176.600 0.193 0.000 0.993 81 E CA 1.086 57.556 56.400 0.116 0.000 0.819 81 E CB -0.859 28.909 29.700 0.113 0.000 0.745 81 E HN 0.327 nan 8.360 nan 0.000 0.477 82 D N 0.163 120.690 120.400 0.211 0.000 2.378 82 D HA -0.081 4.559 4.640 -0.000 0.000 0.227 82 D C -0.040 176.455 176.300 0.325 0.000 1.012 82 D CA 0.153 54.343 54.000 0.316 0.000 0.905 82 D CB -0.367 40.576 40.800 0.239 0.000 0.895 82 D HN 0.131 nan 8.370 nan 0.000 0.532 83 F N 1.689 121.703 119.950 0.108 0.000 2.590 83 F HA 0.227 4.753 4.527 -0.000 0.000 0.389 83 F C 0.315 176.133 175.800 0.030 0.000 1.049 83 F CA -0.142 57.901 58.000 0.071 0.000 1.199 83 F CB 0.229 39.236 39.000 0.011 0.000 1.058 83 F HN -0.009 nan 8.300 nan 0.000 0.556 84 A N 3.680 126.129 122.820 -0.618 0.000 2.361 84 A HA 0.525 4.844 4.320 -0.000 0.000 0.297 84 A C -0.920 176.315 177.584 -0.581 0.000 1.036 84 A CA -0.756 50.885 52.037 -0.659 0.000 0.589 84 A CB 0.436 19.078 19.000 -0.597 0.000 1.418 84 A HN 0.543 nan 8.150 nan 0.000 0.539 85 T N 1.007 115.249 114.554 -0.519 0.000 2.829 85 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 85 T C -1.325 173.019 174.700 -0.593 0.000 0.990 85 T CA 0.381 62.206 62.100 -0.459 0.000 1.028 85 T CB 0.248 68.858 68.868 -0.431 0.000 0.951 85 T HN 0.350 nan 8.240 nan 0.000 0.460 86 Y N 1.710 121.855 120.300 -0.258 0.000 2.352 86 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 86 Y C -0.491 175.357 175.900 -0.087 0.000 0.992 86 Y CA -0.963 57.114 58.100 -0.038 0.000 1.100 86 Y CB 1.156 39.674 38.460 0.096 0.000 1.192 86 Y HN 0.586 nan 8.280 nan 0.000 0.458 87 Y N 1.642 122.213 120.300 0.451 0.000 2.429 87 Y HA 0.532 5.082 4.550 -0.000 0.000 0.342 87 Y C 0.188 176.335 175.900 0.412 0.000 1.004 87 Y CA -1.365 56.961 58.100 0.377 0.000 1.075 87 Y CB 1.305 39.884 38.460 0.198 0.000 1.214 87 Y HN 0.735 nan 8.280 nan 0.000 0.455 88 c N 1.324 120.044 118.600 0.199 0.000 2.351 88 c HA 0.807 5.377 4.570 -0.000 0.000 0.359 88 c C -0.449 173.660 174.090 0.031 0.000 1.193 88 c CA -0.588 55.472 56.329 -0.449 0.000 2.270 88 c CB 1.072 42.985 42.510 -0.995 0.000 2.369 88 c HN 0.923 nan 8.230 nan 0.000 0.553 89 Q N 0.859 120.598 119.800 -0.102 0.000 2.379 89 Q HA 0.550 4.889 4.340 -0.000 0.000 0.278 89 Q C -1.556 174.340 176.000 -0.174 0.000 1.068 89 Q CA -0.234 55.509 55.803 -0.099 0.000 0.816 89 Q CB 2.214 30.900 28.738 -0.088 0.000 1.387 89 Q HN 0.922 nan 8.270 nan 0.000 0.413 90 Q N 0.882 120.591 119.800 -0.152 0.000 2.309 90 Q HA 0.384 4.724 4.340 -0.000 0.000 0.264 90 Q C -1.030 174.945 176.000 -0.042 0.000 1.008 90 Q CA -0.404 55.320 55.803 -0.131 0.000 0.853 90 Q CB 1.207 29.903 28.738 -0.071 0.000 1.314 90 Q HN 0.779 nan 8.270 nan 0.000 0.448 91 H N 0.160 119.240 119.070 0.017 0.000 2.549 91 H HA 0.240 4.796 4.556 -0.000 0.000 0.253 91 H C -0.387 174.966 175.328 0.041 0.000 1.170 91 H CA -0.670 55.382 56.048 0.006 0.000 0.943 91 H CB -0.247 29.519 29.762 0.006 0.000 1.849 91 H HN 0.718 nan 8.280 nan 0.000 0.603 92 Y N 0.818 121.023 120.300 -0.158 0.000 2.457 92 Y HA 0.162 4.712 4.550 -0.000 0.000 0.292 92 Y C 0.298 176.142 175.900 -0.094 0.000 1.125 92 Y CA 0.993 58.997 58.100 -0.159 0.000 1.254 92 Y CB 0.536 38.933 38.460 -0.105 0.000 1.012 92 Y HN 0.424 nan 8.280 nan 0.000 0.555 93 T N -1.106 113.405 114.554 -0.071 0.000 2.838 93 T HA 0.518 4.867 4.350 -0.000 0.000 0.292 93 T C -1.207 173.458 174.700 -0.059 0.000 1.113 93 T CA -0.550 61.485 62.100 -0.108 0.000 1.008 93 T CB 1.718 70.580 68.868 -0.010 0.000 1.259 93 T HN -0.061 nan 8.240 nan 0.000 0.520 94 T N 3.546 118.063 114.554 -0.061 0.000 2.848 94 T HA 0.655 5.005 4.350 -0.000 0.000 0.285 94 T C -2.459 172.219 174.700 -0.037 0.000 0.995 94 T CA -0.821 61.250 62.100 -0.048 0.000 0.970 94 T CB 1.545 70.380 68.868 -0.055 0.000 0.976 94 T HN 0.551 nan 8.240 nan 0.000 0.441 95 P HA 0.415 nan 4.420 nan 0.000 0.277 95 P C -2.884 174.381 177.300 -0.058 0.000 1.240 95 P CA -1.809 61.264 63.100 -0.045 0.000 0.798 95 P CB 0.087 31.763 31.700 -0.040 0.000 0.979 96 P HA 0.127 nan 4.420 nan 0.000 0.281 96 P C -0.433 176.728 177.300 -0.232 0.000 1.252 96 P CA 0.064 63.089 63.100 -0.125 0.000 0.778 96 P CB 0.539 32.164 31.700 -0.125 0.000 0.895 97 T N 0.453 114.883 114.554 -0.205 0.000 2.888 97 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 97 T C -0.311 174.243 174.700 -0.244 0.000 1.017 97 T CA -0.573 61.422 62.100 -0.176 0.000 1.022 97 T CB 0.649 69.492 68.868 -0.040 0.000 1.013 97 T HN 0.041 nan 8.240 nan 0.000 0.465 98 F N 0.795 120.735 119.950 -0.016 0.000 2.425 98 F HA 0.640 5.167 4.527 -0.000 0.000 0.331 98 F C 1.350 177.186 175.800 0.061 0.000 1.085 98 F CA -0.430 57.568 58.000 -0.002 0.000 1.028 98 F CB 1.169 40.115 39.000 -0.091 0.000 1.177 98 F HN 0.980 nan 8.300 nan 0.000 0.487 99 G N 0.961 109.962 108.800 0.335 0.000 2.684 99 G HA2 0.143 4.103 3.960 -0.000 0.000 0.255 99 G HA3 0.143 4.103 3.960 -0.000 0.000 0.255 99 G C 0.651 175.748 174.900 0.327 0.000 1.219 99 G CA -0.407 44.857 45.100 0.273 0.000 0.901 99 G HN 0.702 nan 8.290 nan 0.000 0.548 100 Q N -0.162 119.777 119.800 0.231 0.000 2.291 100 Q HA 0.174 4.514 4.340 -0.000 0.000 0.205 100 Q C 0.862 176.990 176.000 0.214 0.000 0.970 100 Q CA 1.248 57.173 55.803 0.205 0.000 0.876 100 Q CB -0.299 28.516 28.738 0.129 0.000 0.935 100 Q HN 1.864 nan 8.270 nan 0.000 0.455 101 G N 0.221 109.092 108.800 0.119 0.000 2.911 101 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 101 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 101 G C -0.923 173.895 174.900 -0.138 0.000 1.136 101 G CA -0.261 44.664 45.100 -0.292 0.000 0.764 101 G HN 0.152 nan 8.290 nan 0.000 0.626 102 T N 3.303 117.782 114.554 -0.125 0.000 2.788 102 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 102 T C 0.384 175.075 174.700 -0.015 0.000 1.009 102 T CA -0.619 61.482 62.100 0.001 0.000 0.949 102 T CB 1.019 69.947 68.868 0.099 0.000 0.946 102 T HN 0.579 nan 8.240 nan 0.000 0.453 103 K N 2.871 123.252 120.400 -0.032 0.000 2.316 103 K HA 0.428 4.747 4.320 -0.000 0.000 0.289 103 K C -0.324 176.279 176.600 0.005 0.000 1.070 103 K CA -0.514 55.736 56.287 -0.062 0.000 0.928 103 K CB 0.885 33.357 32.500 -0.045 0.000 1.039 103 K HN 0.284 nan 8.250 nan 0.000 0.480 104 V N 2.908 122.825 119.914 0.006 0.000 2.617 104 V HA 0.256 4.376 4.120 -0.000 0.000 0.298 104 V C 0.140 176.303 176.094 0.115 0.000 1.048 104 V CA -0.402 61.953 62.300 0.092 0.000 0.964 104 V CB 1.460 33.411 31.823 0.214 0.000 1.004 104 V HN 0.771 nan 8.190 nan 0.000 0.466 105 E N 3.389 123.718 120.200 0.215 0.000 2.321 105 E HA 0.312 4.662 4.350 -0.000 0.000 0.278 105 E C -1.866 174.875 176.600 0.234 0.000 0.902 105 E CA -0.663 55.949 56.400 0.354 0.000 0.758 105 E CB 2.139 32.065 29.700 0.377 0.000 1.213 105 E HN 0.425 nan 8.360 nan 0.000 0.426 106 I N 3.734 124.408 120.570 0.174 0.000 2.312 106 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 106 I C 0.663 176.740 176.117 -0.068 0.000 1.031 106 I CA -0.305 61.009 61.300 0.024 0.000 1.293 106 I CB 0.564 38.530 38.000 -0.057 0.000 1.403 106 I HN 0.369 nan 8.210 nan 0.000 0.484 107 K N 7.655 128.054 120.400 -0.002 0.000 2.349 107 K HA 0.209 4.529 4.320 -0.000 0.000 0.289 107 K C -0.192 176.320 176.600 -0.148 0.000 1.064 107 K CA -0.222 56.080 56.287 0.024 0.000 0.947 107 K CB 0.809 33.365 32.500 0.094 0.000 1.007 107 K HN 0.582 nan 8.250 nan 0.000 0.478 108 R N 2.461 122.732 120.500 -0.381 0.000 2.854 108 R HA 0.232 4.571 4.340 -0.000 0.000 0.271 108 R C -0.788 175.436 176.300 -0.126 0.000 0.994 108 R CA -0.651 55.206 56.100 -0.405 0.000 0.945 108 R CB 1.732 31.555 30.300 -0.796 0.000 1.194 108 R HN 0.620 nan 8.270 nan 0.000 0.476 109 T N 2.435 116.952 114.554 -0.061 0.000 2.777 109 T HA -0.040 4.310 4.350 -0.000 0.000 0.273 109 T C 0.569 175.348 174.700 0.131 0.000 1.016 109 T CA 0.189 62.308 62.100 0.032 0.000 1.156 109 T CB -0.283 68.593 68.868 0.012 0.000 1.019 109 T HN 0.390 nan 8.240 nan 0.000 0.503 110 V N 1.170 121.190 119.914 0.176 0.000 2.763 110 V HA 0.600 4.719 4.120 -0.000 0.000 0.306 110 V C 0.318 176.533 176.094 0.202 0.000 1.059 110 V CA -0.875 61.562 62.300 0.230 0.000 1.138 110 V CB 0.078 31.974 31.823 0.123 0.000 0.940 110 V HN 1.084 nan 8.190 nan 0.000 0.489 111 A N 3.592 126.586 122.820 0.290 0.000 2.437 111 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 111 A C -0.079 177.734 177.584 0.381 0.000 1.038 111 A CA -0.228 51.970 52.037 0.268 0.000 0.708 111 A CB 1.199 20.337 19.000 0.230 0.000 1.251 111 A HN 2.160 nan 8.150 nan 0.000 0.409 112 A N 3.641 126.631 122.820 0.283 0.000 2.351 112 A HA 0.781 5.101 4.320 -0.000 0.000 0.257 112 A C -2.149 175.560 177.584 0.209 0.000 1.087 112 A CA -1.141 51.072 52.037 0.293 0.000 0.798 112 A CB -0.294 18.810 19.000 0.174 0.000 1.033 112 A HN 0.617 nan 8.150 nan 0.000 0.488 113 P HA 0.301 nan 4.420 nan 0.000 0.278 113 P C -0.701 176.636 177.300 0.061 0.000 1.258 113 P CA -0.453 62.690 63.100 0.072 0.000 0.811 113 P CB 1.126 32.740 31.700 -0.143 0.000 1.063 114 S N 0.434 116.198 115.700 0.108 0.000 2.543 114 S HA 0.253 4.722 4.470 -0.000 0.000 0.299 114 S C 0.287 174.973 174.600 0.143 0.000 1.125 114 S CA -0.588 57.682 58.200 0.116 0.000 1.098 114 S CB -0.414 62.908 63.200 0.203 0.000 1.063 114 S HN 0.167 nan 8.310 nan 0.000 0.493 115 V N 4.058 123.966 119.914 -0.009 0.000 2.740 115 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 115 V C -0.156 175.868 176.094 -0.117 0.000 1.054 115 V CA 0.312 62.596 62.300 -0.028 0.000 1.106 115 V CB 0.042 31.793 31.823 -0.120 0.000 0.957 115 V HN 0.645 nan 8.190 nan 0.000 0.486 116 F N 3.281 123.209 119.950 -0.036 0.000 2.629 116 F HA 0.732 5.259 4.527 -0.000 0.000 0.316 116 F C -0.230 175.482 175.800 -0.146 0.000 1.081 116 F CA -0.705 57.219 58.000 -0.126 0.000 0.954 116 F CB 2.064 41.013 39.000 -0.084 0.000 1.337 116 F HN 0.321 nan 8.300 nan 0.000 0.474 117 I N 1.712 122.201 120.570 -0.134 0.000 2.571 117 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 117 I C -1.971 174.040 176.117 -0.177 0.000 1.115 117 I CA -0.328 60.962 61.300 -0.016 0.000 1.045 117 I CB 1.209 39.249 38.000 0.067 0.000 1.238 117 I HN 0.402 nan 8.210 nan 0.000 0.424 118 F N 8.261 128.324 119.950 0.189 0.000 2.520 118 F HA 0.668 5.195 4.527 -0.000 0.000 0.322 118 F C -2.234 173.513 175.800 -0.088 0.000 1.103 118 F CA -1.827 56.202 58.000 0.048 0.000 0.926 118 F CB 1.775 40.799 39.000 0.040 0.000 1.154 118 F HN 0.243 nan 8.300 nan 0.000 0.453 119 P HA 0.364 nan 4.420 nan 0.000 0.283 119 P C -2.826 174.391 177.300 -0.138 0.000 1.271 119 P CA -2.278 60.562 63.100 -0.433 0.000 0.841 119 P CB 0.636 31.793 31.700 -0.905 0.000 1.122 120 P HA 0.138 nan 4.420 nan 0.000 0.287 120 P C 0.311 177.582 177.300 -0.049 0.000 1.294 120 P CA -0.059 62.989 63.100 -0.087 0.000 0.776 120 P CB 0.229 31.823 31.700 -0.177 0.000 0.889 121 S N 1.933 117.609 115.700 -0.041 0.000 2.626 121 S HA 0.083 4.552 4.470 -0.000 0.000 0.257 121 S C 0.801 175.400 174.600 -0.002 0.000 1.288 121 S CA -0.103 58.087 58.200 -0.016 0.000 0.980 121 S CB 0.251 63.442 63.200 -0.016 0.000 0.975 121 S HN 0.275 nan 8.310 nan 0.000 0.577 122 D N 0.282 120.690 120.400 0.012 0.000 2.218 122 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 122 D C 1.725 178.027 176.300 0.004 0.000 0.976 122 D CA 1.323 55.335 54.000 0.020 0.000 0.853 122 D CB -0.376 40.439 40.800 0.025 0.000 0.939 122 D HN 0.782 nan 8.370 nan 0.000 0.481 123 E N 0.725 120.921 120.200 -0.007 0.000 2.028 123 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 123 E C 1.993 178.577 176.600 -0.027 0.000 0.988 123 E CA 1.120 57.511 56.400 -0.015 0.000 0.799 123 E CB -0.046 29.642 29.700 -0.018 0.000 0.755 123 E HN 0.233 nan 8.360 nan 0.000 0.447 124 Q N -0.302 119.474 119.800 -0.039 0.000 2.167 124 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 124 Q C 2.091 178.044 176.000 -0.078 0.000 0.970 124 Q CA 1.227 56.993 55.803 -0.063 0.000 0.855 124 Q CB -0.009 28.681 28.738 -0.080 0.000 0.911 124 Q HN 0.365 nan 8.270 nan 0.000 0.438 125 L N 0.242 121.426 121.223 -0.065 0.000 2.240 125 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 125 L C 0.753 177.605 176.870 -0.031 0.000 1.106 125 L CA 0.641 55.441 54.840 -0.068 0.000 0.793 125 L CB 0.026 42.079 42.059 -0.010 0.000 0.927 125 L HN -0.048 nan 8.230 nan 0.000 0.446 126 K N 0.415 120.805 120.400 -0.016 0.000 2.243 126 K HA 0.047 4.366 4.320 -0.000 0.000 0.232 126 K C 0.562 177.151 176.600 -0.018 0.000 1.237 126 K CA 0.258 56.540 56.287 -0.008 0.000 1.161 126 K CB 0.109 32.608 32.500 -0.001 0.000 1.505 126 K HN 0.285 nan 8.250 nan 0.000 0.271 127 S N -1.509 114.177 115.700 -0.024 0.000 4.997 127 S HA 0.219 4.689 4.470 -0.000 0.000 0.169 127 S C 1.238 175.822 174.600 -0.027 0.000 1.122 127 S CA 0.160 58.343 58.200 -0.028 0.000 1.305 127 S CB 0.616 63.792 63.200 -0.041 0.000 1.806 127 S HN 0.441 nan 8.310 nan 0.000 0.547 128 G N 1.098 109.877 108.800 -0.036 0.000 3.685 128 G HA2 0.196 4.156 3.960 -0.000 0.000 0.215 128 G HA3 0.196 4.156 3.960 -0.000 0.000 0.215 128 G C 0.175 175.048 174.900 -0.045 0.000 0.987 128 G CA 0.827 45.909 45.100 -0.031 0.000 0.884 128 G HN 1.502 nan 8.290 nan 0.000 0.406 129 T N -1.649 112.863 114.554 -0.070 0.000 2.804 129 T HA 0.951 5.300 4.350 -0.000 0.000 0.290 129 T C -0.276 174.328 174.700 -0.161 0.000 1.099 129 T CA 0.356 62.396 62.100 -0.101 0.000 1.011 129 T CB 2.017 70.837 68.868 -0.081 0.000 1.291 129 T HN 1.764 nan 8.240 nan 0.000 0.523 130 A N -0.066 122.622 122.820 -0.219 0.000 2.533 130 A HA 0.937 5.257 4.320 -0.000 0.000 0.293 130 A C -0.929 176.515 177.584 -0.233 0.000 1.228 130 A CA -0.897 50.966 52.037 -0.290 0.000 0.689 130 A CB 1.329 19.983 19.000 -0.578 0.000 1.303 130 A HN 1.127 nan 8.150 nan 0.000 0.444 131 S N -0.858 114.711 115.700 -0.219 0.000 2.590 131 S HA 0.451 4.921 4.470 -0.000 0.000 0.286 131 S C -1.382 173.160 174.600 -0.096 0.000 1.147 131 S CA -0.414 57.693 58.200 -0.155 0.000 0.963 131 S CB 1.416 64.552 63.200 -0.108 0.000 1.124 131 S HN 0.962 nan 8.310 nan 0.000 0.458 132 V N 3.725 123.590 119.914 -0.081 0.000 2.481 132 V HA 0.628 4.747 4.120 -0.000 0.000 0.286 132 V C -0.155 176.075 176.094 0.226 0.000 1.042 132 V CA -0.501 61.849 62.300 0.083 0.000 0.928 132 V CB 1.533 33.436 31.823 0.133 0.000 0.986 132 V HN 0.659 nan 8.190 nan 0.000 0.462 133 V N 3.329 123.450 119.914 0.345 0.000 2.604 133 V HA 0.448 4.568 4.120 -0.000 0.000 0.305 133 V C -0.326 176.041 176.094 0.455 0.000 1.043 133 V CA -0.590 61.944 62.300 0.391 0.000 0.888 133 V CB 1.845 33.808 31.823 0.233 0.000 0.995 133 V HN 0.975 nan 8.190 nan 0.000 0.429 134 c N 6.512 125.357 118.600 0.408 0.000 2.301 134 c HA 0.770 5.340 4.570 -0.000 0.000 0.323 134 c C -0.501 173.680 174.090 0.153 0.000 1.265 134 c CA -0.485 55.948 56.329 0.173 0.000 1.503 134 c CB 0.145 42.546 42.510 -0.181 0.000 2.195 134 c HN 0.849 nan 8.230 nan 0.000 0.477 135 L N 6.661 127.998 121.223 0.190 0.000 2.322 135 L HA 0.784 5.124 4.340 -0.000 0.000 0.279 135 L C -1.110 175.820 176.870 0.100 0.000 1.036 135 L CA -0.114 54.836 54.840 0.183 0.000 0.807 135 L CB 1.377 43.614 42.059 0.297 0.000 1.226 135 L HN 0.589 nan 8.230 nan 0.000 0.433 136 L N 5.195 126.447 121.223 0.048 0.000 2.318 136 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 136 L C -0.255 176.701 176.870 0.144 0.000 1.008 136 L CA -0.108 54.709 54.840 -0.039 0.000 0.846 136 L CB 0.970 42.802 42.059 -0.378 0.000 1.220 136 L HN 0.616 nan 8.230 nan 0.000 0.423 137 N N 2.495 121.307 118.700 0.188 0.000 2.487 137 N HA 0.246 4.986 4.740 -0.000 0.000 0.292 137 N C -0.255 175.422 175.510 0.279 0.000 1.108 137 N CA -0.277 52.911 53.050 0.228 0.000 0.956 137 N CB 0.779 39.381 38.487 0.192 0.000 1.176 137 N HN 0.404 nan 8.380 nan 0.000 0.484 138 N N 1.310 120.150 118.700 0.233 0.000 2.691 138 N HA -0.246 4.494 4.740 -0.000 0.000 0.277 138 N C -1.150 174.508 175.510 0.247 0.000 1.029 138 N CA 0.921 54.071 53.050 0.167 0.000 0.798 138 N CB -1.488 37.062 38.487 0.106 0.000 0.922 138 N HN 0.480 nan 8.380 nan 0.000 0.562 139 F N -1.240 118.770 119.950 0.100 0.000 2.593 139 F HA 0.809 5.336 4.527 -0.000 0.000 0.320 139 F C -0.675 175.289 175.800 0.274 0.000 1.060 139 F CA -1.354 56.720 58.000 0.124 0.000 0.940 139 F CB 1.549 40.518 39.000 -0.052 0.000 1.268 139 F HN 0.023 nan 8.300 nan 0.000 0.475 140 Y N 2.563 122.969 120.300 0.177 0.000 2.552 140 Y HA 0.561 5.110 4.550 -0.000 0.000 0.337 140 Y C -2.797 173.342 175.900 0.398 0.000 1.094 140 Y CA -2.239 55.952 58.100 0.151 0.000 1.028 140 Y CB 2.614 41.105 38.460 0.053 0.000 1.321 140 Y HN 0.520 nan 8.280 nan 0.000 0.456 141 P HA 0.167 nan 4.420 nan 0.000 0.293 141 P C 0.140 177.218 177.300 -0.370 0.000 1.298 141 P CA 0.049 62.575 63.100 -0.956 0.000 0.757 141 P CB 1.058 32.453 31.700 -0.508 0.000 1.262 142 R N -0.515 119.715 120.500 -0.450 0.000 2.066 142 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 142 R C 0.515 176.761 176.300 -0.091 0.000 1.131 142 R CA 1.106 56.901 56.100 -0.507 0.000 0.955 142 R CB -0.168 29.793 30.300 -0.565 0.000 0.851 142 R HN 0.478 nan 8.270 nan 0.000 0.432 143 E N 0.562 120.760 120.200 -0.004 0.000 2.344 143 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 143 E C -0.888 175.823 176.600 0.184 0.000 1.021 143 E CA 0.338 56.776 56.400 0.063 0.000 0.887 143 E CB 1.497 31.214 29.700 0.028 0.000 0.997 143 E HN 0.393 nan 8.360 nan 0.000 0.429 144 A N 3.201 126.081 122.820 0.101 0.000 2.594 144 A HA 0.444 4.763 4.320 -0.000 0.000 0.296 144 A C -0.905 176.666 177.584 -0.022 0.000 1.061 144 A CA -0.811 51.246 52.037 0.034 0.000 0.689 144 A CB 1.518 20.397 19.000 -0.201 0.000 1.280 144 A HN 0.426 nan 8.150 nan 0.000 0.406 145 K N 0.997 121.379 120.400 -0.031 0.000 2.164 145 K HA 0.735 5.055 4.320 -0.000 0.000 0.258 145 K C -1.555 175.002 176.600 -0.071 0.000 0.951 145 K CA -0.507 55.762 56.287 -0.031 0.000 0.844 145 K CB 1.767 34.261 32.500 -0.011 0.000 1.099 145 K HN 0.504 nan 8.250 nan 0.000 0.435 146 V N 4.657 124.537 119.914 -0.057 0.000 2.385 146 V HA 0.198 4.318 4.120 -0.000 0.000 0.277 146 V C -0.663 175.384 176.094 -0.080 0.000 1.012 146 V CA -0.806 61.428 62.300 -0.110 0.000 0.832 146 V CB 1.219 32.973 31.823 -0.115 0.000 1.028 146 V HN 0.791 nan 8.190 nan 0.000 0.436 147 Q N 2.482 122.223 119.800 -0.100 0.000 2.243 147 Q HA 0.365 4.705 4.340 -0.000 0.000 0.252 147 Q C -1.221 174.717 176.000 -0.104 0.000 0.909 147 Q CA -0.367 55.420 55.803 -0.026 0.000 0.922 147 Q CB 2.066 30.798 28.738 -0.009 0.000 1.215 147 Q HN 0.674 nan 8.270 nan 0.000 0.427 148 W N 2.072 123.376 121.300 0.005 0.000 2.438 148 W HA 0.358 5.018 4.660 -0.000 0.000 0.324 148 W C -0.071 176.450 176.519 0.003 0.000 1.119 148 W CA -0.351 57.003 57.345 0.015 0.000 1.221 148 W CB 1.081 30.559 29.460 0.030 0.000 1.253 148 W HN 0.279 nan 8.180 nan 0.000 0.555 149 K N 2.608 123.150 120.400 0.237 0.000 2.664 149 K HA 0.296 4.616 4.320 -0.000 0.000 0.234 149 K C -1.257 175.400 176.600 0.095 0.000 0.980 149 K CA -0.624 55.730 56.287 0.112 0.000 0.996 149 K CB 1.493 34.008 32.500 0.025 0.000 1.190 149 K HN 0.148 nan 8.250 nan 0.000 0.479 150 V N 4.592 124.538 119.914 0.054 0.000 2.381 150 V HA -0.050 4.070 4.120 -0.000 0.000 0.257 150 V C 0.512 176.458 176.094 -0.246 0.000 1.057 150 V CA 0.433 62.660 62.300 -0.121 0.000 1.013 150 V CB 0.002 31.700 31.823 -0.208 0.000 1.069 150 V HN 0.874 nan 8.190 nan 0.000 0.484 151 D N 3.694 123.966 120.400 -0.213 0.000 4.520 151 D HA -0.264 4.375 4.640 -0.000 0.000 0.212 151 D C 1.044 177.301 176.300 -0.072 0.000 0.773 151 D CA 2.391 56.316 54.000 -0.126 0.000 1.822 151 D CB -0.600 40.153 40.800 -0.078 0.000 1.073 151 D HN 0.637 nan 8.370 nan 0.000 0.411 152 N N 0.078 118.743 118.700 -0.059 0.000 2.036 152 N HA 0.397 5.137 4.740 -0.000 0.000 0.228 152 N C -0.727 174.772 175.510 -0.017 0.000 1.368 152 N CA 0.573 53.605 53.050 -0.030 0.000 0.846 152 N CB 1.125 39.599 38.487 -0.021 0.000 1.145 152 N HN 0.379 nan 8.380 nan 0.000 0.502 153 A N 1.220 124.024 122.820 -0.026 0.000 2.362 153 A HA 0.418 4.738 4.320 -0.000 0.000 0.276 153 A C -0.026 177.569 177.584 0.019 0.000 1.153 153 A CA -0.213 51.819 52.037 -0.008 0.000 0.813 153 A CB 0.236 19.223 19.000 -0.022 0.000 1.081 153 A HN 0.198 nan 8.150 nan 0.000 0.507 154 L N 3.066 124.304 121.223 0.025 0.000 2.315 154 L HA 0.207 4.547 4.340 -0.000 0.000 0.283 154 L C 0.132 177.032 176.870 0.050 0.000 1.089 154 L CA 0.230 55.096 54.840 0.042 0.000 0.833 154 L CB 0.821 42.898 42.059 0.030 0.000 1.170 154 L HN 0.660 nan 8.230 nan 0.000 0.442 155 Q N 2.405 122.252 119.800 0.079 0.000 2.327 155 Q HA 0.142 4.482 4.340 -0.000 0.000 0.254 155 Q C 0.596 176.630 176.000 0.056 0.000 0.952 155 Q CA 0.094 55.937 55.803 0.067 0.000 0.884 155 Q CB 1.561 30.352 28.738 0.088 0.000 1.224 155 Q HN 0.736 nan 8.270 nan 0.000 0.422 156 S N 1.026 116.747 115.700 0.035 0.000 2.438 156 S HA 0.241 4.711 4.470 -0.000 0.000 0.220 156 S C 0.588 175.204 174.600 0.026 0.000 1.045 156 S CA 0.690 58.908 58.200 0.029 0.000 0.940 156 S CB 0.297 63.509 63.200 0.020 0.000 0.863 156 S HN 0.774 nan 8.310 nan 0.000 0.539 157 G N 2.034 110.843 108.800 0.014 0.000 4.220 157 G HA2 0.344 4.303 3.960 -0.000 0.000 0.256 157 G HA3 0.344 4.303 3.960 -0.000 0.000 0.256 157 G C -0.715 174.180 174.900 -0.009 0.000 1.520 157 G CA -0.393 44.712 45.100 0.008 0.000 0.608 157 G HN 0.465 nan 8.290 nan 0.000 0.415 158 N N -0.866 117.818 118.700 -0.028 0.000 2.307 158 N HA 0.205 4.945 4.740 -0.000 0.000 0.248 158 N C 0.348 175.795 175.510 -0.104 0.000 1.322 158 N CA 0.028 53.042 53.050 -0.061 0.000 0.861 158 N CB 0.616 39.061 38.487 -0.070 0.000 1.303 158 N HN 0.331 nan 8.380 nan 0.000 0.498 159 S N -0.882 114.777 115.700 -0.069 0.000 2.715 159 S HA 0.666 5.136 4.470 -0.000 0.000 0.307 159 S C -0.818 173.780 174.600 -0.003 0.000 1.119 159 S CA -0.654 57.505 58.200 -0.069 0.000 0.937 159 S CB 2.198 65.384 63.200 -0.022 0.000 1.150 159 S HN 0.124 nan 8.310 nan 0.000 0.521 160 Q N -0.192 119.622 119.800 0.024 0.000 2.389 160 Q HA 0.480 4.820 4.340 -0.000 0.000 0.277 160 Q C -1.573 174.467 176.000 0.068 0.000 1.082 160 Q CA -0.827 54.998 55.803 0.037 0.000 0.810 160 Q CB 2.182 30.930 28.738 0.017 0.000 1.374 160 Q HN 0.616 nan 8.270 nan 0.000 0.422 161 E N 1.293 121.528 120.200 0.059 0.000 2.129 161 E HA 0.394 4.744 4.350 -0.000 0.000 0.268 161 E C -1.294 175.342 176.600 0.060 0.000 0.900 161 E CA -0.265 56.175 56.400 0.067 0.000 0.755 161 E CB 2.058 31.792 29.700 0.056 0.000 1.117 161 E HN 0.349 nan 8.360 nan 0.000 0.410 162 S N 2.113 117.855 115.700 0.070 0.000 2.521 162 S HA 0.633 5.103 4.470 -0.000 0.000 0.295 162 S C -1.268 173.382 174.600 0.083 0.000 1.098 162 S CA -0.672 57.569 58.200 0.067 0.000 0.999 162 S CB 1.474 64.710 63.200 0.061 0.000 1.034 162 S HN 0.267 nan 8.310 nan 0.000 0.483 163 V N 4.506 124.469 119.914 0.083 0.000 2.841 163 V HA 0.761 4.880 4.120 -0.000 0.000 0.310 163 V C 0.008 176.171 176.094 0.114 0.000 1.090 163 V CA -0.338 62.025 62.300 0.104 0.000 0.930 163 V CB 2.167 34.032 31.823 0.069 0.000 1.014 163 V HN 1.093 nan 8.190 nan 0.000 0.425 164 T N 2.838 117.477 114.554 0.142 0.000 2.882 164 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 164 T C -0.041 174.764 174.700 0.175 0.000 1.014 164 T CA -0.560 61.615 62.100 0.125 0.000 1.049 164 T CB 0.924 69.844 68.868 0.086 0.000 1.001 164 T HN 0.724 nan 8.240 nan 0.000 0.525 165 E N 1.173 121.440 120.200 0.110 0.000 2.366 165 E HA 0.074 4.424 4.350 -0.000 0.000 0.266 165 E C 0.257 176.712 176.600 -0.240 0.000 1.051 165 E CA -0.277 56.177 56.400 0.091 0.000 0.884 165 E CB 0.677 30.477 29.700 0.166 0.000 1.006 165 E HN 0.725 nan 8.360 nan 0.000 0.417 166 Q N 1.523 120.896 119.800 -0.712 0.000 2.304 166 Q HA -0.125 4.215 4.340 -0.000 0.000 0.301 166 Q C -0.496 174.993 176.000 -0.852 0.000 1.063 166 Q CA 0.387 55.486 55.803 -1.172 0.000 0.947 166 Q CB 0.386 28.192 28.738 -1.553 0.000 1.201 166 Q HN 0.356 nan 8.270 nan 0.000 0.389 167 D N 0.753 120.817 120.400 -0.560 0.000 2.455 167 D HA -0.044 4.596 4.640 -0.000 0.000 0.241 167 D C 0.768 176.898 176.300 -0.285 0.000 1.138 167 D CA 0.561 54.365 54.000 -0.326 0.000 0.877 167 D CB 0.824 41.485 40.800 -0.231 0.000 1.187 167 D HN 0.557 nan 8.370 nan 0.000 0.451 168 S N 2.636 118.241 115.700 -0.158 0.000 2.561 168 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 168 S C 1.093 175.660 174.600 -0.056 0.000 0.977 168 S CA 0.492 58.650 58.200 -0.069 0.000 0.926 168 S CB 0.082 63.283 63.200 0.003 0.000 0.769 168 S HN 0.467 nan 8.310 nan 0.000 0.533 169 K N 1.287 121.639 120.400 -0.080 0.000 2.274 169 K HA 0.103 4.423 4.320 -0.000 0.000 0.219 169 K C 1.402 177.951 176.600 -0.085 0.000 1.058 169 K CA 0.965 57.215 56.287 -0.062 0.000 0.920 169 K CB -0.251 32.221 32.500 -0.046 0.000 1.124 169 K HN 0.448 nan 8.250 nan 0.000 0.464 170 D N 0.651 120.988 120.400 -0.104 0.000 2.348 170 D HA -0.074 4.565 4.640 -0.000 0.000 0.211 170 D C 0.114 176.303 176.300 -0.184 0.000 0.998 170 D CA 0.668 54.599 54.000 -0.116 0.000 0.873 170 D CB 0.059 40.808 40.800 -0.086 0.000 0.925 170 D HN 0.124 nan 8.370 nan 0.000 0.524 171 S N -1.331 114.226 115.700 -0.238 0.000 3.628 171 S HA -0.218 4.252 4.470 -0.000 0.000 0.373 171 S C 0.217 174.566 174.600 -0.417 0.000 0.968 171 S CA 0.667 58.648 58.200 -0.365 0.000 1.215 171 S CB -3.152 59.844 63.200 -0.340 0.000 0.912 171 S HN 0.809 nan 8.310 nan 0.000 0.495 172 T N -1.350 113.002 114.554 -0.337 0.000 2.940 172 T HA 0.765 5.115 4.350 -0.000 0.000 0.288 172 T C -0.105 174.352 174.700 -0.406 0.000 1.033 172 T CA -0.857 61.083 62.100 -0.267 0.000 1.033 172 T CB 0.975 69.785 68.868 -0.097 0.000 1.079 172 T HN 0.360 nan 8.240 nan 0.000 0.496 173 Y N 0.030 120.140 120.300 -0.317 0.000 2.496 173 Y HA 0.691 5.241 4.550 -0.000 0.000 0.325 173 Y C 0.827 176.583 175.900 -0.241 0.000 1.271 173 Y CA -0.811 57.052 58.100 -0.396 0.000 1.368 173 Y CB 1.699 39.745 38.460 -0.690 0.000 1.415 173 Y HN 0.796 nan 8.280 nan 0.000 0.527 174 S N 0.721 116.528 115.700 0.177 0.000 2.543 174 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 174 S C -1.793 173.010 174.600 0.339 0.000 1.152 174 S CA -0.708 57.693 58.200 0.336 0.000 0.910 174 S CB 1.485 64.800 63.200 0.191 0.000 1.105 174 S HN 0.537 nan 8.310 nan 0.000 0.465 175 L N 2.525 123.964 121.223 0.360 0.000 2.341 175 L HA 0.891 5.231 4.340 -0.000 0.000 0.267 175 L C -0.758 176.193 176.870 0.136 0.000 1.009 175 L CA -0.309 54.661 54.840 0.217 0.000 0.819 175 L CB 1.974 44.141 42.059 0.179 0.000 1.323 175 L HN 0.770 nan 8.230 nan 0.000 0.425 176 S N 1.418 117.188 115.700 0.116 0.000 2.733 176 S HA 0.479 4.948 4.470 -0.000 0.000 0.294 176 S C -0.939 173.742 174.600 0.135 0.000 1.149 176 S CA -0.540 57.732 58.200 0.121 0.000 1.034 176 S CB 1.645 64.909 63.200 0.106 0.000 1.015 176 S HN 0.557 nan 8.310 nan 0.000 0.486 177 S N 2.625 118.432 115.700 0.178 0.000 2.433 177 S HA 0.673 5.143 4.470 -0.000 0.000 0.310 177 S C -0.421 174.427 174.600 0.414 0.000 1.097 177 S CA -0.311 58.052 58.200 0.271 0.000 1.103 177 S CB 1.019 64.398 63.200 0.298 0.000 0.992 177 S HN 0.913 nan 8.310 nan 0.000 0.469 178 T N 4.853 119.568 114.554 0.268 0.000 2.841 178 T HA 0.572 4.922 4.350 -0.000 0.000 0.283 178 T C -1.177 173.447 174.700 -0.126 0.000 1.000 178 T CA -0.627 61.560 62.100 0.145 0.000 0.977 178 T CB 0.863 69.771 68.868 0.066 0.000 0.979 178 T HN 0.489 nan 8.240 nan 0.000 0.446 179 L N 5.067 125.992 121.223 -0.496 0.000 2.257 179 L HA 0.471 4.811 4.340 -0.000 0.000 0.290 179 L C 0.328 176.974 176.870 -0.374 0.000 1.044 179 L CA 0.095 54.515 54.840 -0.701 0.000 0.810 179 L CB 1.192 42.415 42.059 -1.392 0.000 1.193 179 L HN 0.706 nan 8.230 nan 0.000 0.425 180 T N 6.871 121.281 114.554 -0.240 0.000 2.775 180 T HA 0.475 4.825 4.350 -0.000 0.000 0.287 180 T C -0.197 174.424 174.700 -0.132 0.000 0.909 180 T CA 0.129 62.138 62.100 -0.152 0.000 1.081 180 T CB -0.446 68.362 68.868 -0.100 0.000 0.891 180 T HN 0.378 nan 8.240 nan 0.000 0.544 181 L N 2.542 123.691 121.223 -0.124 0.000 2.513 181 L HA 0.413 4.753 4.340 -0.000 0.000 0.261 181 L C 0.732 177.556 176.870 -0.076 0.000 0.945 181 L CA -0.904 53.893 54.840 -0.072 0.000 0.848 181 L CB 2.401 44.440 42.059 -0.034 0.000 1.334 181 L HN 0.663 nan 8.230 nan 0.000 0.407 182 S N 1.230 116.904 115.700 -0.044 0.000 2.549 182 S HA 0.143 4.613 4.470 -0.000 0.000 0.260 182 S C 0.814 175.388 174.600 -0.045 0.000 1.217 182 S CA -0.255 57.910 58.200 -0.058 0.000 1.001 182 S CB 0.489 63.674 63.200 -0.026 0.000 1.059 182 S HN 0.711 nan 8.310 nan 0.000 0.537 183 K N -0.035 120.348 120.400 -0.028 0.000 2.525 183 K HA 0.157 4.477 4.320 -0.000 0.000 0.192 183 K C 1.874 178.562 176.600 0.148 0.000 1.029 183 K CA 0.485 56.811 56.287 0.065 0.000 1.029 183 K CB -0.726 31.801 32.500 0.045 0.000 0.814 183 K HN 0.604 nan 8.250 nan 0.000 0.503 184 A N 1.278 124.157 122.820 0.099 0.000 1.829 184 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 184 A C 1.168 178.831 177.584 0.133 0.000 1.207 184 A CA 1.827 53.920 52.037 0.094 0.000 0.622 184 A CB -0.449 18.588 19.000 0.061 0.000 0.846 184 A HN 0.380 nan 8.150 nan 0.000 0.447 185 D N -2.414 118.080 120.400 0.156 0.000 3.179 185 D HA 0.342 4.982 4.640 -0.000 0.000 0.267 185 D C 0.172 176.662 176.300 0.317 0.000 1.348 185 D CA -0.231 53.888 54.000 0.198 0.000 0.897 185 D CB -0.047 40.854 40.800 0.168 0.000 1.062 185 D HN 0.425 nan 8.370 nan 0.000 0.494 186 Y N 0.072 120.476 120.300 0.173 0.000 2.697 186 Y HA 0.206 4.756 4.550 -0.000 0.000 0.268 186 Y C 1.655 177.703 175.900 0.247 0.000 1.092 186 Y CA 0.271 58.520 58.100 0.249 0.000 1.304 186 Y CB 0.443 38.995 38.460 0.152 0.000 1.446 186 Y HN -0.070 nan 8.280 nan 0.000 0.491 187 E N 1.408 121.688 120.200 0.133 0.000 2.333 187 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 187 E C 1.719 178.296 176.600 -0.040 0.000 1.007 187 E CA 0.867 57.269 56.400 0.004 0.000 0.845 187 E CB -0.065 29.688 29.700 0.087 0.000 0.766 187 E HN 0.510 nan 8.360 nan 0.000 0.507 188 K N 0.310 120.701 120.400 -0.016 0.000 1.969 188 K HA -0.115 4.205 4.320 -0.000 0.000 0.216 188 K C 1.031 177.481 176.600 -0.251 0.000 1.048 188 K CA 1.090 57.298 56.287 -0.132 0.000 0.948 188 K CB 0.028 32.457 32.500 -0.118 0.000 0.726 188 K HN 0.151 nan 8.250 nan 0.000 0.442 189 H N -0.542 118.439 119.070 -0.148 0.000 2.509 189 H HA 0.137 4.693 4.556 -0.000 0.000 0.359 189 H C 0.481 175.582 175.328 -0.377 0.000 1.253 189 H CA 0.138 56.017 56.048 -0.283 0.000 1.373 189 H CB 1.647 31.171 29.762 -0.398 0.000 1.555 189 H HN 0.150 nan 8.280 nan 0.000 0.586 190 K N 0.255 120.502 120.400 -0.256 0.000 2.502 190 K HA 0.143 4.463 4.320 -0.000 0.000 0.211 190 K C -0.212 176.220 176.600 -0.280 0.000 1.259 190 K CA 0.145 56.304 56.287 -0.213 0.000 0.983 190 K CB 1.440 33.872 32.500 -0.114 0.000 1.054 190 K HN 0.129 nan 8.250 nan 0.000 0.572 191 V N 2.646 122.334 119.914 -0.376 0.000 2.320 191 V HA 0.345 4.465 4.120 -0.000 0.000 0.268 191 V C -1.522 174.348 176.094 -0.373 0.000 1.021 191 V CA -0.748 61.356 62.300 -0.326 0.000 0.813 191 V CB -0.183 31.525 31.823 -0.192 0.000 1.054 191 V HN 0.099 nan 8.190 nan 0.000 0.444 192 Y N 3.949 124.077 120.300 -0.287 0.000 2.346 192 Y HA 0.663 5.213 4.550 -0.000 0.000 0.330 192 Y C 0.803 176.617 175.900 -0.144 0.000 1.178 192 Y CA 0.618 58.633 58.100 -0.142 0.000 1.331 192 Y CB 1.321 39.758 38.460 -0.038 0.000 1.253 192 Y HN 0.695 nan 8.280 nan 0.000 0.529 193 A N 1.511 124.400 122.820 0.116 0.000 2.387 193 A HA 0.795 5.115 4.320 -0.000 0.000 0.303 193 A C -1.426 176.081 177.584 -0.129 0.000 1.145 193 A CA -0.655 51.367 52.037 -0.024 0.000 0.801 193 A CB 1.514 20.485 19.000 -0.047 0.000 1.342 193 A HN 0.835 nan 8.150 nan 0.000 0.440 194 c N 0.509 118.944 118.600 -0.275 0.000 2.833 194 c HA 0.631 5.200 4.570 -0.000 0.000 0.383 194 c C -0.912 172.977 174.090 -0.335 0.000 1.058 194 c CA -0.274 55.742 56.329 -0.522 0.000 1.259 194 c CB -0.012 42.025 42.510 -0.788 0.000 1.726 194 c HN 1.007 nan 8.230 nan 0.000 0.484 195 E N 3.185 123.219 120.200 -0.277 0.000 2.179 195 E HA 0.772 5.121 4.350 -0.000 0.000 0.275 195 E C -1.233 175.259 176.600 -0.179 0.000 0.945 195 E CA -0.439 55.851 56.400 -0.183 0.000 0.792 195 E CB 1.678 31.307 29.700 -0.119 0.000 1.125 195 E HN 0.551 nan 8.360 nan 0.000 0.397 196 V N 4.081 123.905 119.914 -0.150 0.000 2.419 196 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 196 V C -0.431 175.609 176.094 -0.091 0.000 1.017 196 V CA -0.812 61.400 62.300 -0.147 0.000 0.844 196 V CB 1.618 33.328 31.823 -0.188 0.000 1.011 196 V HN 0.756 nan 8.190 nan 0.000 0.429 197 T N 3.975 118.491 114.554 -0.062 0.000 2.889 197 T HA 0.622 4.972 4.350 -0.000 0.000 0.291 197 T C -0.644 174.087 174.700 0.052 0.000 0.995 197 T CA -0.089 62.004 62.100 -0.013 0.000 1.092 197 T CB 0.804 69.665 68.868 -0.012 0.000 0.954 197 T HN 0.808 nan 8.240 nan 0.000 0.506 198 H N 0.276 119.307 119.070 -0.066 0.000 3.094 198 H HA 0.227 4.782 4.556 -0.000 0.000 0.346 198 H C 0.521 175.842 175.328 -0.012 0.000 1.238 198 H CA -0.638 55.381 56.048 -0.048 0.000 1.209 198 H CB 1.456 31.170 29.762 -0.081 0.000 1.911 198 H HN 0.564 nan 8.280 nan 0.000 0.540 199 Q N 2.427 121.923 119.800 -0.507 0.000 2.135 199 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 199 Q C 1.027 176.819 176.000 -0.347 0.000 0.981 199 Q CA 1.795 57.375 55.803 -0.371 0.000 0.856 199 Q CB -0.258 28.294 28.738 -0.310 0.000 0.902 199 Q HN 0.840 nan 8.270 nan 0.000 0.425 200 G N 0.420 108.878 108.800 -0.570 0.000 3.279 200 G HA2 0.251 4.211 3.960 -0.000 0.000 0.230 200 G HA3 0.251 4.211 3.960 -0.000 0.000 0.230 200 G C -0.185 174.712 174.900 -0.004 0.000 1.230 200 G CA -0.166 44.843 45.100 -0.152 0.000 0.891 200 G HN 0.124 nan 8.290 nan 0.000 0.518 201 L N -0.576 120.629 121.223 -0.030 0.000 2.381 201 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 201 L C 1.220 178.081 176.870 -0.015 0.000 0.997 201 L CA -0.756 54.088 54.840 0.006 0.000 0.818 201 L CB 2.117 44.192 42.059 0.027 0.000 1.310 201 L HN -0.010 nan 8.230 nan 0.000 0.416 202 S N 0.163 115.857 115.700 -0.010 0.000 2.368 202 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 202 S C 0.600 175.190 174.600 -0.016 0.000 1.030 202 S CA 1.048 59.240 58.200 -0.014 0.000 0.999 202 S CB 0.029 63.223 63.200 -0.011 0.000 0.844 202 S HN 0.641 nan 8.310 nan 0.000 0.459 203 S N -0.109 115.581 115.700 -0.016 0.000 2.542 203 S HA 0.430 4.900 4.470 -0.000 0.000 0.276 203 S C -3.130 171.455 174.600 -0.024 0.000 1.148 203 S CA -1.477 56.711 58.200 -0.020 0.000 0.886 203 S CB 0.863 64.050 63.200 -0.021 0.000 1.109 203 S HN -0.171 nan 8.310 nan 0.000 0.458 204 P HA 0.044 nan 4.420 nan 0.000 0.259 204 P C -1.073 176.196 177.300 -0.051 0.000 1.155 204 P CA 0.187 63.263 63.100 -0.040 0.000 0.759 204 P CB 0.132 31.806 31.700 -0.043 0.000 0.753 205 V N 2.808 122.685 119.914 -0.062 0.000 2.815 205 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 205 V C 0.344 176.378 176.094 -0.101 0.000 1.064 205 V CA -0.416 61.840 62.300 -0.073 0.000 0.952 205 V CB 2.243 34.027 31.823 -0.066 0.000 1.020 205 V HN 0.545 nan 8.190 nan 0.000 0.439 206 T N 2.526 117.015 114.554 -0.108 0.000 2.903 206 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 206 T C -1.062 173.556 174.700 -0.137 0.000 1.093 206 T CA -0.575 61.445 62.100 -0.132 0.000 1.002 206 T CB 1.799 70.593 68.868 -0.124 0.000 1.127 206 T HN 0.727 nan 8.240 nan 0.000 0.488 207 K N 1.293 121.599 120.400 -0.156 0.000 2.443 207 K HA 0.793 5.113 4.320 -0.000 0.000 0.251 207 K C -1.144 175.382 176.600 -0.124 0.000 0.972 207 K CA -0.764 55.432 56.287 -0.152 0.000 0.833 207 K CB 2.101 34.482 32.500 -0.198 0.000 1.317 207 K HN 0.863 nan 8.250 nan 0.000 0.441 208 S N 0.151 115.795 115.700 -0.094 0.000 2.672 208 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 208 S C -1.299 173.307 174.600 0.011 0.000 1.171 208 S CA -1.032 57.121 58.200 -0.079 0.000 0.817 208 S CB 0.743 63.847 63.200 -0.159 0.000 1.150 208 S HN 0.491 nan 8.310 nan 0.000 0.478 209 F N 0.024 119.992 119.950 0.031 0.000 2.561 209 F HA 0.856 5.383 4.527 -0.000 0.000 0.321 209 F C -0.639 175.195 175.800 0.056 0.000 1.065 209 F CA -1.034 56.987 58.000 0.035 0.000 0.934 209 F CB 1.024 40.056 39.000 0.054 0.000 1.215 209 F HN 0.669 nan 8.300 nan 0.000 0.471 210 N N 1.080 119.938 118.700 0.264 0.000 2.400 210 N HA 0.393 5.133 4.740 -0.000 0.000 0.288 210 N C -1.358 174.312 175.510 0.266 0.000 1.024 210 N CA -0.693 52.459 53.050 0.170 0.000 0.894 210 N CB 1.149 39.690 38.487 0.089 0.000 1.173 210 N HN 0.652 nan 8.380 nan 0.000 0.487 211 R N 2.028 122.665 120.500 0.228 0.000 2.216 211 R HA 0.606 4.945 4.340 -0.000 0.000 0.332 211 R C 0.111 176.484 176.300 0.122 0.000 1.056 211 R CA -0.519 55.712 56.100 0.218 0.000 0.901 211 R CB 0.838 31.259 30.300 0.203 0.000 1.039 211 R HN 0.663 nan 8.270 nan 0.000 0.456 212 G N 0.000 108.864 108.800 0.107 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.143 45.100 0.071 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925