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 2dfu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKILRFNEGR WGVLEGELVL ETDGPGGNPT GRRYDLASVT LLPPATPTKI DATA SEQUENCE VCVGRNYXXX XXXXXXXXXX XXXXEPGLFL KGPNALARPG NPRDPWGTAE DATA SEQUENCE PVPYPFFTEE LHYEGELAVV VGDRMRHVPP EKALDHVLGY TVAVDITARD DATA SEQUENCE VQKKDLQWVR AKSADKFLPL GPWLETDLNP QDTWVRTYVN GTLRQEGHTS DATA SEQUENCE QMIFSVAEIL SYISTFMTLE PLDVVLTGTP EGVGALRPGD RLEVAVEGVG DATA SEQUENCE TLFTLIGPKE ERPW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 4.312 124.635 120.400 -0.129 0.000 2.262 2 K HA 0.650 4.969 4.320 -0.001 0.000 0.282 2 K C -1.219 175.309 176.600 -0.120 0.000 1.066 2 K CA 0.112 56.255 56.287 -0.238 0.000 0.901 2 K CB 0.603 32.721 32.500 -0.637 0.000 1.089 2 K HN 0.568 nan 8.250 nan 0.000 0.476 3 I N 6.014 126.608 120.570 0.040 0.000 2.378 3 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 3 I C -0.438 175.868 176.117 0.315 0.000 0.992 3 I CA -1.039 60.367 61.300 0.176 0.000 1.154 3 I CB 0.841 38.960 38.000 0.198 0.000 1.315 3 I HN 0.415 nan 8.210 nan 0.000 0.448 4 L N 4.044 125.478 121.223 0.351 0.000 2.327 4 L HA 0.745 5.085 4.340 -0.001 0.000 0.258 4 L C -0.787 176.269 176.870 0.311 0.000 1.024 4 L CA -0.998 54.058 54.840 0.359 0.000 0.825 4 L CB 1.962 44.215 42.059 0.324 0.000 1.386 4 L HN 0.445 nan 8.230 nan 0.000 0.417 5 R N 0.944 121.482 120.500 0.064 0.000 2.562 5 R HA 0.813 5.153 4.340 -0.001 0.000 0.298 5 R C -1.576 174.756 176.300 0.053 0.000 0.961 5 R CA -0.486 55.443 56.100 -0.285 0.000 0.881 5 R CB 1.957 31.839 30.300 -0.696 0.000 1.159 5 R HN 0.721 nan 8.270 nan 0.000 0.450 6 F N 0.370 120.166 119.950 -0.257 0.000 2.741 6 F HA 0.472 4.998 4.527 -0.001 0.000 0.313 6 F C 0.011 175.688 175.800 -0.205 0.000 1.153 6 F CA -1.286 56.601 58.000 -0.187 0.000 0.931 6 F CB 0.260 39.165 39.000 -0.159 0.000 1.335 6 F HN 0.477 nan 8.300 nan 0.000 0.460 7 N N 0.149 118.780 118.700 -0.116 0.000 1.156 7 N HA -0.303 4.437 4.740 -0.001 0.000 0.125 7 N C -0.228 175.138 175.510 -0.241 0.000 0.726 7 N CA 1.967 54.907 53.050 -0.185 0.000 0.887 7 N CB -0.971 37.371 38.487 -0.241 0.000 1.163 7 N HN 0.907 nan 8.380 nan 0.000 0.564 8 E N 1.688 121.727 120.200 -0.267 0.000 2.515 8 E HA 0.447 4.797 4.350 -0.001 0.000 0.315 8 E C 0.885 177.331 176.600 -0.256 0.000 1.523 8 E CA 0.627 56.906 56.400 -0.202 0.000 1.704 8 E CB -0.726 28.893 29.700 -0.135 0.000 1.395 8 E HN 0.742 nan 8.360 nan 0.000 0.490 9 G N 1.578 110.188 108.800 -0.317 0.000 2.198 9 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.260 9 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.260 9 G C 0.127 174.734 174.900 -0.488 0.000 1.025 9 G CA -0.027 44.855 45.100 -0.363 0.000 0.769 9 G HN 0.343 nan 8.290 nan 0.000 0.507 10 R N -1.646 118.450 120.500 -0.674 0.000 2.560 10 R HA 0.547 4.886 4.340 -0.001 0.000 0.270 10 R C -0.085 175.828 176.300 -0.644 0.000 1.074 10 R CA -0.324 55.364 56.100 -0.686 0.000 1.140 10 R CB 0.666 30.325 30.300 -1.068 0.000 1.073 10 R HN 0.303 nan 8.270 nan 0.000 0.527 11 W N -0.524 120.712 121.300 -0.107 0.000 2.647 11 W HA 0.643 5.302 4.660 -0.001 0.000 0.353 11 W C 0.265 176.993 176.519 0.348 0.000 1.080 11 W CA -0.262 57.159 57.345 0.127 0.000 1.208 11 W CB 2.222 31.727 29.460 0.075 0.000 1.396 11 W HN 0.683 nan 8.180 nan 0.000 0.573 12 G N -0.204 108.976 108.800 0.633 0.000 2.559 12 G HA2 0.566 4.525 3.960 -0.001 0.000 0.291 12 G HA3 0.566 4.525 3.960 -0.001 0.000 0.291 12 G C -2.377 172.658 174.900 0.225 0.000 1.424 12 G CA -0.764 44.582 45.100 0.409 0.000 0.786 12 G HN 0.316 nan 8.290 nan 0.000 0.485 13 V N 0.374 120.349 119.914 0.101 0.000 2.604 13 V HA 0.572 4.692 4.120 -0.001 0.000 0.305 13 V C -0.476 175.573 176.094 -0.074 0.000 1.043 13 V CA -0.791 61.516 62.300 0.013 0.000 0.888 13 V CB 1.677 33.508 31.823 0.013 0.000 0.995 13 V HN 0.782 nan 8.190 nan 0.000 0.429 14 L N 4.520 125.638 121.223 -0.175 0.000 2.305 14 L HA 0.514 4.853 4.340 -0.001 0.000 0.281 14 L C 0.024 176.787 176.870 -0.178 0.000 1.085 14 L CA 0.667 55.360 54.840 -0.244 0.000 0.813 14 L CB 0.775 42.538 42.059 -0.494 0.000 1.157 14 L HN 0.629 nan 8.230 nan 0.000 0.436 15 E N 4.932 125.054 120.200 -0.130 0.000 2.675 15 E HA 0.407 4.756 4.350 -0.001 0.000 0.236 15 E C 0.531 177.084 176.600 -0.078 0.000 1.059 15 E CA 0.311 56.658 56.400 -0.088 0.000 0.775 15 E CB 0.971 30.638 29.700 -0.055 0.000 1.356 15 E HN 0.919 nan 8.360 nan 0.000 0.403 16 G N 3.703 112.452 108.800 -0.085 0.000 2.687 16 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.303 16 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.303 16 G C 0.661 175.526 174.900 -0.058 0.000 1.209 16 G CA 0.295 45.360 45.100 -0.057 0.000 0.968 16 G HN 0.439 nan 8.290 nan 0.000 0.549 17 E N 0.478 120.655 120.200 -0.038 0.000 2.498 17 E HA 0.315 4.664 4.350 -0.001 0.000 0.203 17 E C 0.981 177.560 176.600 -0.035 0.000 1.013 17 E CA -0.096 56.288 56.400 -0.026 0.000 0.927 17 E CB 0.630 30.325 29.700 -0.009 0.000 1.012 17 E HN 0.508 nan 8.360 nan 0.000 0.482 18 L N 1.256 122.451 121.223 -0.045 0.000 2.307 18 L HA 0.300 4.640 4.340 -0.001 0.000 0.282 18 L C -0.651 176.179 176.870 -0.065 0.000 1.051 18 L CA -0.604 54.212 54.840 -0.040 0.000 0.804 18 L CB 1.255 43.296 42.059 -0.029 0.000 1.197 18 L HN -0.300 nan 8.230 nan 0.000 0.431 19 V N 6.198 126.074 119.914 -0.063 0.000 2.328 19 V HA 0.256 4.375 4.120 -0.001 0.000 0.278 19 V C -0.144 175.957 176.094 0.011 0.000 1.021 19 V CA -0.489 61.740 62.300 -0.117 0.000 0.838 19 V CB 1.368 32.978 31.823 -0.355 0.000 0.999 19 V HN 0.540 nan 8.190 nan 0.000 0.447 20 L N 5.135 126.376 121.223 0.030 0.000 2.255 20 L HA 0.447 4.786 4.340 -0.001 0.000 0.289 20 L C 0.404 177.384 176.870 0.183 0.000 1.046 20 L CA 0.281 55.178 54.840 0.094 0.000 0.816 20 L CB 1.013 43.101 42.059 0.049 0.000 1.197 20 L HN 0.755 nan 8.230 nan 0.000 0.427 21 E N 3.054 123.433 120.200 0.299 0.000 2.384 21 E HA 0.250 4.599 4.350 -0.001 0.000 0.266 21 E C -0.699 176.052 176.600 0.251 0.000 1.012 21 E CA -0.020 56.615 56.400 0.391 0.000 0.901 21 E CB 0.621 30.619 29.700 0.497 0.000 0.967 21 E HN 0.732 nan 8.360 nan 0.000 0.435 22 T N 0.882 115.592 114.554 0.259 0.000 2.916 22 T HA 0.211 4.560 4.350 -0.001 0.000 0.292 22 T C -0.519 174.280 174.700 0.164 0.000 1.064 22 T CA -1.104 61.099 62.100 0.171 0.000 1.011 22 T CB 1.511 70.459 68.868 0.132 0.000 1.152 22 T HN 0.325 nan 8.240 nan 0.000 0.510 23 D N 0.337 120.791 120.400 0.090 0.000 2.468 23 D HA 0.503 5.142 4.640 -0.001 0.000 0.218 23 D C 0.806 177.105 176.300 -0.002 0.000 1.155 23 D CA 1.172 55.211 54.000 0.066 0.000 0.924 23 D CB -0.608 40.215 40.800 0.038 0.000 1.029 23 D HN 1.189 nan 8.370 nan 0.000 0.515 24 G N 3.815 112.607 108.800 -0.014 0.000 2.707 24 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 24 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 24 G C -2.784 171.758 174.900 -0.595 0.000 1.315 24 G CA -1.137 43.761 45.100 -0.336 0.000 0.832 24 G HN 0.404 nan 8.290 nan 0.000 0.573 25 P HA 0.371 nan 4.420 nan 0.000 0.265 25 P C 1.034 178.113 177.300 -0.368 0.000 1.222 25 P CA 1.881 64.408 63.100 -0.956 0.000 0.767 25 P CB 0.617 31.588 31.700 -1.215 0.000 0.801 26 G N 2.666 111.375 108.800 -0.152 0.000 2.187 26 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.261 26 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.261 26 G C 0.655 175.511 174.900 -0.072 0.000 1.000 26 G CA 0.017 45.070 45.100 -0.077 0.000 0.718 26 G HN 0.824 nan 8.290 nan 0.000 0.519 27 G N -0.707 108.046 108.800 -0.078 0.000 2.510 27 G HA2 0.500 4.459 3.960 -0.001 0.000 0.280 27 G HA3 0.500 4.459 3.960 -0.001 0.000 0.280 27 G C 0.203 175.098 174.900 -0.009 0.000 1.386 27 G CA -0.335 44.732 45.100 -0.054 0.000 1.047 27 G HN 0.546 nan 8.290 nan 0.000 0.527 28 N N 0.835 119.533 118.700 -0.002 0.000 2.441 28 N HA 0.206 4.945 4.740 -0.001 0.000 0.251 28 N C -2.558 172.974 175.510 0.036 0.000 1.242 28 N CA -0.707 52.350 53.050 0.013 0.000 0.898 28 N CB 0.767 39.260 38.487 0.009 0.000 1.100 28 N HN 0.165 nan 8.380 nan 0.000 0.443 29 P HA 0.023 nan 4.420 nan 0.000 0.271 29 P C 0.579 177.914 177.300 0.059 0.000 1.216 29 P CA -0.115 63.020 63.100 0.058 0.000 0.776 29 P CB 0.756 32.482 31.700 0.043 0.000 0.881 30 T N -1.213 113.390 114.554 0.081 0.000 3.057 30 T HA 0.255 4.604 4.350 -0.001 0.000 0.254 30 T C 1.343 176.076 174.700 0.055 0.000 1.094 30 T CA 0.771 62.915 62.100 0.073 0.000 1.088 30 T CB -0.527 68.402 68.868 0.101 0.000 0.934 30 T HN 0.580 nan 8.240 nan 0.000 0.497 31 G N 1.467 110.298 108.800 0.052 0.000 2.259 31 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 31 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 31 G C 0.235 175.142 174.900 0.011 0.000 1.001 31 G CA -0.391 44.725 45.100 0.026 0.000 0.627 31 G HN 0.638 nan 8.290 nan 0.000 0.501 32 R N 0.898 121.418 120.500 0.032 0.000 2.490 32 R HA 0.627 4.966 4.340 -0.001 0.000 0.278 32 R C 0.649 176.924 176.300 -0.042 0.000 1.069 32 R CA 0.094 56.172 56.100 -0.037 0.000 1.080 32 R CB 0.636 30.948 30.300 0.019 0.000 1.030 32 R HN 0.649 nan 8.270 nan 0.000 0.491 33 R N 0.784 121.131 120.500 -0.255 0.000 2.808 33 R HA 0.492 4.832 4.340 -0.001 0.000 0.272 33 R C -1.597 174.450 176.300 -0.422 0.000 0.995 33 R CA -0.841 55.166 56.100 -0.156 0.000 0.917 33 R CB 1.257 31.512 30.300 -0.075 0.000 1.217 33 R HN 0.446 nan 8.270 nan 0.000 0.471 34 Y N -0.761 119.525 120.300 -0.023 0.000 2.597 34 Y HA 0.303 4.853 4.550 -0.001 0.000 0.340 34 Y C -0.941 174.914 175.900 -0.075 0.000 1.097 34 Y CA -1.283 56.796 58.100 -0.034 0.000 1.037 34 Y CB 1.905 40.346 38.460 -0.031 0.000 1.305 34 Y HN 0.755 nan 8.280 nan 0.000 0.463 35 D N 0.933 121.400 120.400 0.113 0.000 2.264 35 D HA 0.161 4.800 4.640 -0.001 0.000 0.250 35 D C 0.842 177.154 176.300 0.021 0.000 1.113 35 D CA -0.302 53.722 54.000 0.041 0.000 0.871 35 D CB 1.365 42.185 40.800 0.033 0.000 1.167 35 D HN 0.517 nan 8.370 nan 0.000 0.447 36 L N 4.918 126.135 121.223 -0.010 0.000 2.021 36 L HA -0.158 4.182 4.340 -0.001 0.000 0.215 36 L C 1.964 178.841 176.870 0.010 0.000 1.074 36 L CA 2.593 57.425 54.840 -0.013 0.000 0.760 36 L CB -0.978 41.096 42.059 0.024 0.000 0.889 36 L HN 0.614 nan 8.230 nan 0.000 0.433 37 A N -1.409 121.421 122.820 0.016 0.000 2.070 37 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 37 A C 2.311 179.903 177.584 0.014 0.000 1.159 37 A CA 1.717 53.760 52.037 0.009 0.000 0.656 37 A CB -0.856 18.146 19.000 0.003 0.000 0.800 37 A HN 0.698 nan 8.150 nan 0.000 0.453 38 S N -0.995 114.722 115.700 0.028 0.000 2.556 38 S HA 0.288 4.757 4.470 -0.001 0.000 0.216 38 S C 0.553 175.184 174.600 0.052 0.000 0.970 38 S CA 0.235 58.463 58.200 0.045 0.000 0.912 38 S CB -0.940 62.302 63.200 0.069 0.000 0.790 38 S HN 0.860 nan 8.310 nan 0.000 0.504 39 V N -0.348 119.582 119.914 0.026 0.000 2.837 39 V HA 0.639 4.759 4.120 -0.001 0.000 0.310 39 V C -0.212 175.911 176.094 0.049 0.000 1.059 39 V CA -0.542 61.777 62.300 0.032 0.000 1.004 39 V CB 1.078 32.859 31.823 -0.070 0.000 1.045 39 V HN 0.169 nan 8.190 nan 0.000 0.465 40 T N 5.234 119.833 114.554 0.076 0.000 2.762 40 T HA 0.467 4.817 4.350 -0.001 0.000 0.303 40 T C -0.282 174.465 174.700 0.079 0.000 0.977 40 T CA -0.038 62.094 62.100 0.053 0.000 0.961 40 T CB 0.438 69.324 68.868 0.029 0.000 0.944 40 T HN 0.606 nan 8.240 nan 0.000 0.481 41 L N 4.879 126.142 121.223 0.065 0.000 2.456 41 L HA 0.421 4.761 4.340 -0.001 0.000 0.272 41 L C -0.326 176.567 176.870 0.039 0.000 1.189 41 L CA 0.365 55.252 54.840 0.078 0.000 0.846 41 L CB 0.186 42.279 42.059 0.056 0.000 1.111 41 L HN 0.546 nan 8.230 nan 0.000 0.475 42 L N 4.390 125.629 121.223 0.027 0.000 2.279 42 L HA 0.587 4.926 4.340 -0.001 0.000 0.262 42 L C -2.249 174.610 176.870 -0.018 0.000 1.019 42 L CA -2.204 52.623 54.840 -0.022 0.000 0.823 42 L CB 1.694 43.699 42.059 -0.089 0.000 1.358 42 L HN 0.421 nan 8.230 nan 0.000 0.432 43 P HA 0.045 nan 4.420 nan 0.000 0.265 43 P C -2.325 174.970 177.300 -0.008 0.000 1.193 43 P CA -0.843 62.261 63.100 0.007 0.000 0.765 43 P CB -0.005 31.705 31.700 0.018 0.000 0.823 44 P HA 0.183 nan 4.420 nan 0.000 0.237 44 P C -0.695 176.738 177.300 0.222 0.000 1.723 44 P CA 0.537 63.709 63.100 0.119 0.000 0.882 44 P CB -0.274 31.569 31.700 0.238 0.000 1.810 45 A N -0.029 122.871 122.820 0.133 0.000 2.567 45 A HA 0.633 4.952 4.320 -0.001 0.000 0.291 45 A C -0.630 177.033 177.584 0.132 0.000 1.048 45 A CA -0.492 51.684 52.037 0.232 0.000 0.661 45 A CB 0.724 19.826 19.000 0.171 0.000 1.288 45 A HN 0.077 nan 8.150 nan 0.000 0.424 46 T N 0.133 114.785 114.554 0.164 0.000 3.428 46 T HA 0.596 4.945 4.350 -0.001 0.000 0.301 46 T C -2.685 172.069 174.700 0.089 0.000 1.323 46 T CA -1.050 61.113 62.100 0.104 0.000 1.647 46 T CB 0.512 69.453 68.868 0.121 0.000 0.871 46 T HN 0.579 nan 8.240 nan 0.000 0.627 47 P HA 0.171 nan 4.420 nan 0.000 0.271 47 P C 1.072 178.394 177.300 0.036 0.000 1.218 47 P CA -0.153 62.977 63.100 0.049 0.000 0.780 47 P CB 1.367 33.094 31.700 0.045 0.000 0.901 48 T N -1.080 113.487 114.554 0.023 0.000 3.067 48 T HA 0.092 4.441 4.350 -0.001 0.000 0.257 48 T C 0.635 175.343 174.700 0.013 0.000 1.105 48 T CA 0.384 62.493 62.100 0.015 0.000 1.104 48 T CB -0.179 68.692 68.868 0.004 0.000 0.925 48 T HN 0.675 nan 8.240 nan 0.000 0.498 49 K N 0.011 120.418 120.400 0.012 0.000 2.642 49 K HA 0.610 4.929 4.320 -0.001 0.000 0.290 49 K C -2.119 174.486 176.600 0.009 0.000 1.006 49 K CA -1.131 55.163 56.287 0.011 0.000 0.869 49 K CB 0.954 33.453 32.500 -0.001 0.000 1.499 49 K HN 0.096 nan 8.250 nan 0.000 0.403 50 I N 1.853 122.431 120.570 0.013 0.000 2.439 50 I HA 0.288 4.458 4.170 -0.001 0.000 0.285 50 I C -1.005 175.093 176.117 -0.033 0.000 1.021 50 I CA -1.211 60.091 61.300 0.003 0.000 1.091 50 I CB 2.131 40.150 38.000 0.033 0.000 1.242 50 I HN 0.315 nan 8.210 nan 0.000 0.439 51 V N 5.273 125.149 119.914 -0.064 0.000 2.398 51 V HA 0.407 4.527 4.120 -0.001 0.000 0.286 51 V C -0.238 175.740 176.094 -0.192 0.000 1.026 51 V CA -0.472 61.763 62.300 -0.110 0.000 0.868 51 V CB 1.370 33.148 31.823 -0.075 0.000 0.982 51 V HN 0.805 nan 8.190 nan 0.000 0.443 52 C N 4.525 123.571 119.300 -0.423 0.000 2.456 52 C HA 0.732 5.191 4.460 -0.001 0.000 0.325 52 C C 0.179 174.866 174.990 -0.504 0.000 1.217 52 C CA -0.937 57.709 59.018 -0.620 0.000 1.687 52 C CB 1.249 28.216 27.740 -1.288 0.000 2.270 52 C HN 0.619 nan 8.230 nan 0.000 0.499 53 V N 2.335 122.157 119.914 -0.152 0.000 2.481 53 V HA 0.736 4.855 4.120 -0.001 0.000 0.286 53 V C 0.747 176.999 176.094 0.264 0.000 1.042 53 V CA 0.165 62.500 62.300 0.060 0.000 0.928 53 V CB 1.483 33.358 31.823 0.088 0.000 0.986 53 V HN 1.121 nan 8.190 nan 0.000 0.462 54 G N 2.812 111.850 108.800 0.397 0.000 2.416 54 G HA2 0.572 4.531 3.960 -0.001 0.000 0.329 54 G HA3 0.572 4.531 3.960 -0.001 0.000 0.329 54 G C -0.321 174.760 174.900 0.303 0.000 1.173 54 G CA -0.988 44.401 45.100 0.482 0.000 0.929 54 G HN 0.813 nan 8.290 nan 0.000 0.475 55 R N 0.305 120.961 120.500 0.259 0.000 2.532 55 R HA -0.198 4.142 4.340 -0.001 0.000 0.317 55 R C -0.212 176.208 176.300 0.201 0.000 1.026 55 R CA 0.832 57.056 56.100 0.206 0.000 0.846 55 R CB -1.476 28.924 30.300 0.168 0.000 2.375 55 R HN 0.666 nan 8.270 nan 0.000 0.497 56 N N 1.689 120.521 118.700 0.221 0.000 2.184 56 N HA 0.227 4.967 4.740 -0.001 0.000 0.234 56 N C -1.264 174.173 175.510 -0.120 0.000 1.282 56 N CA -0.011 53.090 53.050 0.085 0.000 0.877 56 N CB 0.431 38.958 38.487 0.066 0.000 1.184 56 N HN 0.443 nan 8.380 nan 0.000 0.510 76 P HA 0.312 nan 4.420 nan 0.000 0.277 76 P C -0.113 177.050 177.300 -0.228 0.000 1.240 76 P CA -0.374 62.359 63.100 -0.611 0.000 0.798 76 P CB 0.993 32.427 31.700 -0.442 0.000 0.979 77 G N 2.282 111.066 108.800 -0.025 0.000 2.351 77 G HA2 0.448 4.407 3.960 -0.001 0.000 0.287 77 G HA3 0.448 4.407 3.960 -0.001 0.000 0.287 77 G C -0.549 174.432 174.900 0.134 0.000 1.159 77 G CA -0.356 44.779 45.100 0.057 0.000 0.929 77 G HN 0.340 nan 8.290 nan 0.000 0.435 78 L N 1.936 123.231 121.223 0.121 0.000 2.334 78 L HA 0.785 5.125 4.340 -0.001 0.000 0.272 78 L C -0.157 176.827 176.870 0.189 0.000 1.020 78 L CA -1.017 53.904 54.840 0.136 0.000 0.812 78 L CB 1.719 43.871 42.059 0.155 0.000 1.264 78 L HN 0.655 nan 8.230 nan 0.000 0.439 79 F N -0.153 119.832 119.950 0.059 0.000 2.662 79 F HA 0.787 5.314 4.527 -0.001 0.000 0.312 79 F C -1.589 174.269 175.800 0.096 0.000 1.113 79 F CA -1.193 56.829 58.000 0.037 0.000 0.951 79 F CB 1.125 40.186 39.000 0.103 0.000 1.344 79 F HN 0.116 nan 8.300 nan 0.000 0.462 80 L N 1.822 123.201 121.223 0.260 0.000 2.322 80 L HA 0.675 5.014 4.340 -0.001 0.000 0.269 80 L C -0.624 176.394 176.870 0.247 0.000 1.012 80 L CA -0.958 53.968 54.840 0.144 0.000 0.815 80 L CB 2.209 44.331 42.059 0.103 0.000 1.295 80 L HN 0.671 nan 8.230 nan 0.000 0.438 81 K N 0.097 120.592 120.400 0.158 0.000 2.422 81 K HA 0.567 4.887 4.320 -0.001 0.000 0.251 81 K C -0.412 176.255 176.600 0.112 0.000 0.933 81 K CA -0.662 55.733 56.287 0.181 0.000 0.798 81 K CB 2.319 34.936 32.500 0.196 0.000 1.238 81 K HN 0.760 nan 8.250 nan 0.000 0.428 82 G N 1.630 110.490 108.800 0.100 0.000 2.476 82 G HA2 0.216 4.176 3.960 -0.001 0.000 0.286 82 G HA3 0.216 4.176 3.960 -0.001 0.000 0.286 82 G C -1.977 172.964 174.900 0.069 0.000 1.177 82 G CA -1.382 43.760 45.100 0.069 0.000 0.870 82 G HN 0.303 nan 8.290 nan 0.000 0.528 83 P HA -0.116 nan 4.420 nan 0.000 0.225 83 P C 1.756 179.089 177.300 0.056 0.000 1.148 83 P CA 0.887 64.019 63.100 0.054 0.000 0.779 83 P CB 0.147 31.872 31.700 0.042 0.000 0.780 84 N N 0.136 118.867 118.700 0.052 0.000 2.364 84 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 84 N C 1.462 177.014 175.510 0.069 0.000 1.022 84 N CA 1.481 54.561 53.050 0.050 0.000 0.883 84 N CB -0.819 37.689 38.487 0.035 0.000 0.965 84 N HN 0.057 nan 8.380 nan 0.000 0.438 85 A N 1.339 124.213 122.820 0.090 0.000 2.067 85 A HA 0.121 4.441 4.320 -0.001 0.000 0.219 85 A C 1.390 179.059 177.584 0.142 0.000 1.158 85 A CA -0.028 52.093 52.037 0.140 0.000 0.661 85 A CB -0.450 18.659 19.000 0.182 0.000 0.801 85 A HN 0.283 nan 8.150 nan 0.000 0.452 86 L N 0.319 121.604 121.223 0.104 0.000 2.525 86 L HA 0.283 4.623 4.340 -0.001 0.000 0.278 86 L C 0.417 177.339 176.870 0.086 0.000 1.218 86 L CA -0.059 54.835 54.840 0.089 0.000 0.878 86 L CB 0.506 42.603 42.059 0.064 0.000 1.127 86 L HN 0.327 nan 8.230 nan 0.000 0.492 87 A N 4.624 127.494 122.820 0.084 0.000 2.414 87 A HA 0.613 4.932 4.320 -0.001 0.000 0.306 87 A C -0.546 177.073 177.584 0.058 0.000 1.054 87 A CA -0.851 51.233 52.037 0.078 0.000 0.724 87 A CB 1.138 20.198 19.000 0.099 0.000 1.267 87 A HN 0.734 nan 8.150 nan 0.000 0.418 88 R N 2.219 122.747 120.500 0.047 0.000 2.570 88 R HA 0.248 4.588 4.340 -0.001 0.000 0.277 88 R C -2.289 174.032 176.300 0.035 0.000 1.039 88 R CA -0.892 55.228 56.100 0.033 0.000 1.065 88 R CB 0.179 30.495 30.300 0.028 0.000 0.964 88 R HN 0.526 nan 8.270 nan 0.000 0.428 89 P HA 0.073 nan 4.420 nan 0.000 0.276 89 P C -0.250 177.053 177.300 0.006 0.000 1.244 89 P CA -0.424 62.678 63.100 0.003 0.000 0.801 89 P CB 0.874 32.544 31.700 -0.050 0.000 1.006 90 G N 1.553 110.370 108.800 0.028 0.000 2.432 90 G HA2 0.042 4.001 3.960 -0.001 0.000 0.257 90 G HA3 0.042 4.001 3.960 -0.001 0.000 0.257 90 G C 0.195 175.064 174.900 -0.053 0.000 1.238 90 G CA -0.350 44.741 45.100 -0.015 0.000 0.838 90 G HN 0.572 nan 8.290 nan 0.000 0.547 91 N N 2.409 121.059 118.700 -0.085 0.000 2.452 91 N HA 0.083 4.822 4.740 -0.001 0.000 0.266 91 N C -1.444 173.991 175.510 -0.126 0.000 1.209 91 N CA -1.575 51.431 53.050 -0.072 0.000 0.929 91 N CB 1.632 40.090 38.487 -0.048 0.000 1.063 91 N HN 0.020 nan 8.380 nan 0.000 0.472 92 P HA -0.084 nan 4.420 nan 0.000 0.222 92 P C 0.673 177.906 177.300 -0.111 0.000 1.142 92 P CA 1.043 64.132 63.100 -0.019 0.000 0.788 92 P CB 0.325 32.062 31.700 0.062 0.000 0.767 93 R N -1.231 119.214 120.500 -0.092 0.000 2.334 93 R HA 0.140 4.480 4.340 -0.001 0.000 0.216 93 R C 0.117 176.318 176.300 -0.165 0.000 0.905 93 R CA 0.491 56.532 56.100 -0.098 0.000 1.064 93 R CB -0.243 30.040 30.300 -0.029 0.000 1.046 93 R HN 0.165 nan 8.270 nan 0.000 0.508 94 D N -0.308 119.946 120.400 -0.244 0.000 3.595 94 D HA 0.063 4.703 4.640 -0.001 0.000 0.253 94 D C -1.933 174.146 176.300 -0.367 0.000 1.395 94 D CA -0.970 52.874 54.000 -0.261 0.000 0.820 94 D CB 0.816 41.538 40.800 -0.130 0.000 1.431 94 D HN -0.127 nan 8.370 nan 0.000 0.690 95 P HA -0.155 nan 4.420 nan 0.000 0.214 95 P C 1.398 178.345 177.300 -0.588 0.000 1.163 95 P CA 1.178 63.714 63.100 -0.941 0.000 0.889 95 P CB -0.055 30.371 31.700 -2.125 0.000 0.790 96 W N 0.125 121.314 121.300 -0.184 0.000 2.388 96 W HA 0.062 4.722 4.660 -0.000 0.000 0.294 96 W C 2.614 179.099 176.519 -0.057 0.000 1.212 96 W CA 0.442 57.729 57.345 -0.097 0.000 1.271 96 W CB -1.170 28.233 29.460 -0.095 0.000 1.126 96 W HN 0.012 nan 8.180 nan 0.000 0.535 97 G N -0.432 108.433 108.800 0.109 0.000 2.920 97 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.208 97 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.208 97 G C 1.137 176.059 174.900 0.035 0.000 1.159 97 G CA 1.337 46.478 45.100 0.068 0.000 0.784 97 G HN 0.285 nan 8.290 nan 0.000 0.535 98 T N -3.309 111.253 114.554 0.013 0.000 2.964 98 T HA 0.537 4.886 4.350 -0.001 0.000 0.250 98 T C 1.306 176.024 174.700 0.030 0.000 0.982 98 T CA 0.572 62.677 62.100 0.009 0.000 0.959 98 T CB 0.234 69.088 68.868 -0.024 0.000 1.141 98 T HN 0.317 nan 8.240 nan 0.000 0.494 99 A N 1.969 124.817 122.820 0.047 0.000 2.540 99 A HA 0.338 4.657 4.320 -0.001 0.000 0.239 99 A C 0.284 177.922 177.584 0.091 0.000 1.061 99 A CA -0.200 51.885 52.037 0.081 0.000 0.758 99 A CB -0.217 18.872 19.000 0.148 0.000 0.991 99 A HN 0.616 nan 8.150 nan 0.000 0.502 100 E N 3.155 123.403 120.200 0.079 0.000 2.180 100 E HA 0.313 4.662 4.350 -0.001 0.000 0.283 100 E C -2.385 174.271 176.600 0.094 0.000 1.061 100 E CA -1.786 54.660 56.400 0.078 0.000 0.861 100 E CB 0.368 30.108 29.700 0.067 0.000 1.056 100 E HN 0.398 nan 8.360 nan 0.000 0.407 101 P HA -0.034 nan 4.420 nan 0.000 0.268 101 P C -1.066 176.296 177.300 0.102 0.000 1.205 101 P CA -0.234 62.924 63.100 0.097 0.000 0.771 101 P CB 0.764 32.515 31.700 0.085 0.000 0.858 102 V N 6.253 126.228 119.914 0.101 0.000 2.339 102 V HA 0.187 4.306 4.120 -0.001 0.000 0.261 102 V C -2.023 174.141 176.094 0.117 0.000 1.058 102 V CA -1.762 60.607 62.300 0.115 0.000 0.897 102 V CB 0.554 32.420 31.823 0.071 0.000 1.052 102 V HN 0.528 nan 8.190 nan 0.000 0.480 103 P HA -0.029 nan 4.420 nan 0.000 0.262 103 P C -0.556 176.835 177.300 0.153 0.000 1.199 103 P CA -0.025 63.161 63.100 0.144 0.000 0.763 103 P CB 0.070 31.851 31.700 0.136 0.000 0.790 104 Y N 7.085 127.415 120.300 0.050 0.000 2.650 104 Y HA 0.117 4.667 4.550 -0.000 0.000 0.342 104 Y C -1.951 173.943 175.900 -0.010 0.000 1.110 104 Y CA -2.153 55.955 58.100 0.013 0.000 1.438 104 Y CB -0.550 37.906 38.460 -0.008 0.000 1.181 104 Y HN 0.430 nan 8.280 nan 0.000 0.526 105 P HA -0.141 nan 4.420 nan 0.000 0.267 105 P C 0.200 177.461 177.300 -0.066 0.000 1.201 105 P CA 0.406 63.375 63.100 -0.218 0.000 0.775 105 P CB 0.418 31.548 31.700 -0.950 0.000 0.854 106 F N 3.142 123.017 119.950 -0.126 0.000 2.664 106 F HA 0.058 4.585 4.527 -0.001 0.000 0.296 106 F C 1.336 177.133 175.800 -0.004 0.000 1.125 106 F CA 0.364 58.351 58.000 -0.021 0.000 1.444 106 F CB -0.456 38.555 39.000 0.018 0.000 1.114 106 F HN 0.225 nan 8.300 nan 0.000 0.576 107 F N -0.646 119.227 119.950 -0.129 0.000 2.797 107 F HA 0.344 4.870 4.527 -0.001 0.000 0.302 107 F C 0.517 176.237 175.800 -0.132 0.000 1.130 107 F CA 0.159 58.027 58.000 -0.220 0.000 1.387 107 F CB -1.180 37.762 39.000 -0.097 0.000 1.107 107 F HN -0.109 nan 8.300 nan 0.000 0.577 108 T N -0.272 114.078 114.554 -0.340 0.000 2.864 108 T HA 0.482 4.832 4.350 -0.001 0.000 0.289 108 T C -0.212 174.502 174.700 0.023 0.000 1.082 108 T CA -0.361 61.660 62.100 -0.131 0.000 1.009 108 T CB 1.973 70.713 68.868 -0.214 0.000 1.234 108 T HN 0.278 nan 8.240 nan 0.000 0.526 109 E N -0.017 120.233 120.200 0.084 0.000 2.744 109 E HA 0.152 4.502 4.350 -0.001 0.000 0.210 109 E C -0.923 175.784 176.600 0.177 0.000 0.950 109 E CA 0.005 56.503 56.400 0.163 0.000 1.282 109 E CB 0.980 30.706 29.700 0.043 0.000 1.123 109 E HN 0.386 nan 8.360 nan 0.000 0.544 110 E N 1.647 121.921 120.200 0.125 0.000 3.374 110 E HA 0.227 4.577 4.350 -0.001 0.000 0.223 110 E C -1.720 174.963 176.600 0.137 0.000 1.210 110 E CA -0.419 56.066 56.400 0.141 0.000 0.987 110 E CB 0.533 30.283 29.700 0.082 0.000 1.322 110 E HN -0.015 nan 8.360 nan 0.000 0.404 111 L N 3.240 124.507 121.223 0.074 0.000 2.276 111 L HA 0.450 4.790 4.340 -0.001 0.000 0.286 111 L C -1.004 175.901 176.870 0.057 0.000 1.061 111 L CA -0.216 54.568 54.840 -0.093 0.000 0.807 111 L CB 0.385 42.125 42.059 -0.532 0.000 1.177 111 L HN 0.409 nan 8.230 nan 0.000 0.429 112 H N 3.170 122.105 119.070 -0.224 0.000 2.573 112 H HA 0.547 5.102 4.556 -0.001 0.000 0.351 112 H C -1.071 174.138 175.328 -0.198 0.000 1.163 112 H CA -0.314 55.594 56.048 -0.232 0.000 1.205 112 H CB 1.434 31.027 29.762 -0.280 0.000 1.605 112 H HN 0.538 nan 8.280 nan 0.000 0.525 113 Y N -1.539 118.734 120.300 -0.044 0.000 2.549 113 Y HA 0.750 5.299 4.550 -0.001 0.000 0.339 113 Y C -0.863 175.022 175.900 -0.024 0.000 1.053 113 Y CA -1.129 56.934 58.100 -0.060 0.000 1.105 113 Y CB 1.428 39.849 38.460 -0.066 0.000 1.258 113 Y HN 0.515 nan 8.280 nan 0.000 0.478 114 E N 1.321 121.619 120.200 0.163 0.000 2.367 114 E HA 0.338 4.688 4.350 -0.001 0.000 0.292 114 E C -1.003 175.678 176.600 0.135 0.000 0.900 114 E CA -0.710 55.749 56.400 0.099 0.000 0.807 114 E CB 1.808 31.533 29.700 0.042 0.000 1.337 114 E HN 1.084 nan 8.360 nan 0.000 0.394 115 G N 2.749 111.628 108.800 0.132 0.000 2.380 115 G HA2 0.404 4.364 3.960 -0.001 0.000 0.262 115 G HA3 0.404 4.364 3.960 -0.001 0.000 0.262 115 G C -0.287 174.648 174.900 0.058 0.000 1.243 115 G CA 0.042 45.189 45.100 0.079 0.000 0.865 115 G HN 0.418 nan 8.290 nan 0.000 0.513 116 E N 0.201 120.446 120.200 0.074 0.000 2.413 116 E HA 0.274 4.623 4.350 -0.001 0.000 0.277 116 E C -1.337 175.328 176.600 0.109 0.000 0.958 116 E CA -0.993 55.467 56.400 0.100 0.000 0.779 116 E CB 2.538 32.315 29.700 0.129 0.000 1.278 116 E HN 0.377 nan 8.360 nan 0.000 0.456 117 L N 1.724 123.031 121.223 0.139 0.000 2.331 117 L HA 0.594 4.934 4.340 -0.001 0.000 0.278 117 L C -0.894 176.073 176.870 0.162 0.000 1.106 117 L CA 0.151 55.081 54.840 0.150 0.000 0.824 117 L CB 0.717 42.868 42.059 0.154 0.000 1.142 117 L HN 0.627 nan 8.230 nan 0.000 0.443 118 A N 4.977 127.897 122.820 0.167 0.000 2.340 118 A HA 0.799 5.118 4.320 -0.001 0.000 0.331 118 A C -1.131 176.553 177.584 0.167 0.000 1.140 118 A CA -0.610 51.514 52.037 0.144 0.000 0.801 118 A CB 1.499 20.564 19.000 0.108 0.000 1.234 118 A HN 0.550 nan 8.150 nan 0.000 0.469 119 V N 2.021 121.996 119.914 0.102 0.000 2.495 119 V HA 0.435 4.554 4.120 -0.001 0.000 0.298 119 V C -0.467 175.604 176.094 -0.038 0.000 1.031 119 V CA -0.524 61.777 62.300 0.002 0.000 0.871 119 V CB 1.627 33.466 31.823 0.026 0.000 0.988 119 V HN 0.624 nan 8.190 nan 0.000 0.432 120 V N 5.500 125.355 119.914 -0.099 0.000 2.347 120 V HA 0.328 4.447 4.120 -0.001 0.000 0.280 120 V C 0.185 176.231 176.094 -0.080 0.000 1.021 120 V CA -0.638 61.637 62.300 -0.043 0.000 0.847 120 V CB 1.623 33.453 31.823 0.011 0.000 0.990 120 V HN 0.639 nan 8.190 nan 0.000 0.444 121 V N 4.730 124.616 119.914 -0.046 0.000 2.763 121 V HA 0.239 4.359 4.120 -0.001 0.000 0.306 121 V C 1.417 177.489 176.094 -0.036 0.000 1.059 121 V CA 1.258 63.535 62.300 -0.039 0.000 1.138 121 V CB 1.031 32.838 31.823 -0.026 0.000 0.940 121 V HN 1.008 nan 8.190 nan 0.000 0.489 122 G N 2.906 111.687 108.800 -0.031 0.000 2.645 122 G HA2 0.104 4.063 3.960 -0.001 0.000 0.207 122 G HA3 0.104 4.063 3.960 -0.001 0.000 0.207 122 G C 0.173 175.056 174.900 -0.029 0.000 1.145 122 G CA -0.011 45.061 45.100 -0.048 0.000 0.831 122 G HN 0.655 nan 8.290 nan 0.000 0.563 123 D N -0.078 120.333 120.400 0.019 0.000 2.342 123 D HA 0.321 4.960 4.640 -0.001 0.000 0.243 123 D C -0.282 176.079 176.300 0.102 0.000 1.019 123 D CA -0.626 53.402 54.000 0.047 0.000 0.864 123 D CB 2.285 43.100 40.800 0.024 0.000 1.315 123 D HN 0.033 nan 8.370 nan 0.000 0.468 124 R N 1.360 121.892 120.500 0.054 0.000 2.566 124 R HA 0.040 4.379 4.340 -0.001 0.000 0.273 124 R C -0.506 175.799 176.300 0.009 0.000 0.981 124 R CA 0.568 56.675 56.100 0.013 0.000 1.091 124 R CB 0.278 30.571 30.300 -0.011 0.000 0.924 124 R HN 0.410 nan 8.270 nan 0.000 0.411 125 M N 5.328 124.874 119.600 -0.089 0.000 2.085 125 M HA 0.337 4.816 4.480 -0.001 0.000 0.309 125 M C -0.552 175.636 176.300 -0.186 0.000 0.947 125 M CA -0.413 54.766 55.300 -0.202 0.000 0.918 125 M CB 2.143 34.590 32.600 -0.256 0.000 1.504 125 M HN 0.536 nan 8.290 nan 0.000 0.420 126 R N 2.319 122.711 120.500 -0.179 0.000 2.515 126 R HA 0.361 4.701 4.340 -0.001 0.000 0.291 126 R C -0.857 175.377 176.300 -0.109 0.000 1.046 126 R CA -0.329 55.654 56.100 -0.195 0.000 0.914 126 R CB 0.796 30.930 30.300 -0.278 0.000 1.191 126 R HN 0.921 nan 8.270 nan 0.000 0.435 127 H N 1.089 120.084 119.070 -0.125 0.000 2.677 127 H HA -0.133 4.422 4.556 -0.001 0.000 0.321 127 H C -0.846 174.430 175.328 -0.088 0.000 1.171 127 H CA 0.221 56.215 56.048 -0.089 0.000 1.139 127 H CB -0.972 28.756 29.762 -0.057 0.000 1.515 127 H HN 0.137 nan 8.280 nan 0.000 0.423 128 V N 2.685 122.587 119.914 -0.019 0.000 2.394 128 V HA 0.240 4.360 4.120 -0.001 0.000 0.282 128 V C -1.342 174.733 176.094 -0.032 0.000 1.031 128 V CA -1.360 60.894 62.300 -0.076 0.000 0.881 128 V CB 1.519 33.178 31.823 -0.273 0.000 0.982 128 V HN 0.190 nan 8.190 nan 0.000 0.451 129 P HA 0.200 nan 4.420 nan 0.000 0.274 129 P C -2.133 175.181 177.300 0.024 0.000 1.231 129 P CA -1.552 61.559 63.100 0.018 0.000 0.790 129 P CB 0.725 32.441 31.700 0.027 0.000 0.951 130 P HA -0.199 nan 4.420 nan 0.000 0.216 130 P C 0.901 178.231 177.300 0.049 0.000 1.153 130 P CA 1.834 64.960 63.100 0.043 0.000 0.858 130 P CB -0.092 31.639 31.700 0.051 0.000 0.789 131 E N 0.083 120.310 120.200 0.045 0.000 2.409 131 E HA -0.106 4.243 4.350 -0.001 0.000 0.198 131 E C 1.529 178.167 176.600 0.062 0.000 1.024 131 E CA 0.967 57.395 56.400 0.047 0.000 0.861 131 E CB -0.530 29.193 29.700 0.038 0.000 0.788 131 E HN 0.429 nan 8.360 nan 0.000 0.521 132 K N -0.316 120.131 120.400 0.079 0.000 2.374 132 K HA 0.356 4.676 4.320 -0.001 0.000 0.202 132 K C 1.657 178.378 176.600 0.202 0.000 1.040 132 K CA 0.391 56.754 56.287 0.127 0.000 1.085 132 K CB 0.736 33.324 32.500 0.146 0.000 0.873 132 K HN 0.089 nan 8.250 nan 0.000 0.539 133 A N 1.864 124.756 122.820 0.121 0.000 1.865 133 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 133 A C 2.000 179.687 177.584 0.171 0.000 1.191 133 A CA 1.290 53.388 52.037 0.103 0.000 0.623 133 A CB -0.679 18.349 19.000 0.046 0.000 0.826 133 A HN 0.188 nan 8.150 nan 0.000 0.444 134 L N -0.483 120.824 121.223 0.141 0.000 2.265 134 L HA -0.191 4.148 4.340 -0.001 0.000 0.215 134 L C 2.120 179.062 176.870 0.120 0.000 1.117 134 L CA 1.606 56.532 54.840 0.143 0.000 0.782 134 L CB -0.665 41.481 42.059 0.144 0.000 0.914 134 L HN 0.493 nan 8.230 nan 0.000 0.441 135 D N -0.638 119.832 120.400 0.116 0.000 2.312 135 D HA -0.168 4.472 4.640 -0.001 0.000 0.211 135 D C 1.694 177.947 176.300 -0.079 0.000 0.964 135 D CA 0.972 54.977 54.000 0.009 0.000 0.877 135 D CB 0.160 40.933 40.800 -0.044 0.000 0.924 135 D HN 0.381 nan 8.370 nan 0.000 0.515 136 H N -1.430 117.632 119.070 -0.013 0.000 2.539 136 H HA 0.283 4.838 4.556 -0.001 0.000 0.269 136 H C -0.095 175.200 175.328 -0.055 0.000 0.980 136 H CA -0.152 55.877 56.048 -0.033 0.000 1.152 136 H CB 0.435 30.178 29.762 -0.032 0.000 1.407 136 H HN -0.043 nan 8.280 nan 0.000 0.564 137 V N 1.928 121.864 119.914 0.037 0.000 2.488 137 V HA -0.044 4.075 4.120 -0.001 0.000 0.277 137 V C 1.190 177.215 176.094 -0.115 0.000 1.046 137 V CA -0.122 62.131 62.300 -0.079 0.000 0.986 137 V CB 1.340 33.071 31.823 -0.153 0.000 0.989 137 V HN 0.274 nan 8.190 nan 0.000 0.475 138 L N 4.977 126.119 121.223 -0.135 0.000 2.095 138 L HA 0.480 4.819 4.340 -0.001 0.000 0.204 138 L C 0.887 177.680 176.870 -0.128 0.000 1.080 138 L CA 2.181 56.954 54.840 -0.112 0.000 0.759 138 L CB -0.329 41.673 42.059 -0.095 0.000 0.914 138 L HN 0.838 nan 8.230 nan 0.000 0.439 139 G N -3.355 105.297 108.800 -0.246 0.000 2.342 139 G HA2 0.312 4.272 3.960 -0.001 0.000 0.297 139 G HA3 0.312 4.272 3.960 -0.001 0.000 0.297 139 G C -2.049 172.570 174.900 -0.468 0.000 1.313 139 G CA -0.565 44.385 45.100 -0.251 0.000 0.830 139 G HN -0.067 nan 8.290 nan 0.000 0.506 140 Y N -0.810 119.554 120.300 0.107 0.000 2.485 140 Y HA 0.825 5.374 4.550 -0.001 0.000 0.345 140 Y C 0.758 176.738 175.900 0.134 0.000 0.998 140 Y CA -0.534 57.632 58.100 0.109 0.000 1.059 140 Y CB 2.682 41.201 38.460 0.097 0.000 1.234 140 Y HN 0.730 nan 8.280 nan 0.000 0.461 141 T N 0.527 115.230 114.554 0.248 0.000 2.654 141 T HA 0.759 5.108 4.350 -0.001 0.000 0.289 141 T C -1.550 173.230 174.700 0.134 0.000 1.062 141 T CA -0.518 61.692 62.100 0.183 0.000 1.041 141 T CB 1.078 70.034 68.868 0.147 0.000 1.417 141 T HN 0.337 nan 8.240 nan 0.000 0.510 142 V N 1.040 120.993 119.914 0.066 0.000 2.769 142 V HA 0.941 5.060 4.120 -0.001 0.000 0.312 142 V C -0.007 176.109 176.094 0.038 0.000 1.058 142 V CA -0.640 61.685 62.300 0.041 0.000 0.952 142 V CB 1.264 33.075 31.823 -0.020 0.000 1.019 142 V HN 1.143 nan 8.190 nan 0.000 0.445 143 A N 2.486 125.337 122.820 0.052 0.000 2.572 143 A HA 0.864 5.183 4.320 -0.001 0.000 0.295 143 A C -1.477 176.147 177.584 0.067 0.000 1.072 143 A CA -0.544 51.530 52.037 0.061 0.000 0.691 143 A CB 2.139 21.189 19.000 0.083 0.000 1.291 143 A HN 0.645 nan 8.150 nan 0.000 0.404 144 V N 2.124 122.080 119.914 0.071 0.000 2.350 144 V HA 0.315 4.434 4.120 -0.001 0.000 0.285 144 V C -0.811 175.337 176.094 0.090 0.000 1.014 144 V CA -0.375 61.972 62.300 0.079 0.000 0.831 144 V CB 1.484 33.345 31.823 0.064 0.000 1.000 144 V HN 0.899 nan 8.190 nan 0.000 0.433 145 D N 5.675 126.139 120.400 0.106 0.000 2.453 145 D HA 0.184 4.823 4.640 -0.001 0.000 0.223 145 D C 0.117 176.441 176.300 0.040 0.000 1.183 145 D CA -0.366 53.711 54.000 0.129 0.000 0.933 145 D CB 0.291 41.210 40.800 0.198 0.000 1.038 145 D HN 0.206 nan 8.370 nan 0.000 0.513 146 I N 3.218 123.755 120.570 -0.055 0.000 2.556 146 I HA 0.098 4.267 4.170 -0.001 0.000 0.284 146 I C 0.514 176.402 176.117 -0.382 0.000 1.114 146 I CA 0.289 61.393 61.300 -0.326 0.000 1.418 146 I CB 0.527 38.117 38.000 -0.684 0.000 1.394 146 I HN 0.281 nan 8.210 nan 0.000 0.552 147 T N 5.545 119.900 114.554 -0.332 0.000 2.879 147 T HA 0.548 4.898 4.350 -0.001 0.000 0.290 147 T C 0.007 174.589 174.700 -0.198 0.000 0.993 147 T CA -0.563 61.403 62.100 -0.223 0.000 0.975 147 T CB 1.814 70.536 68.868 -0.243 0.000 0.981 147 T HN 0.654 nan 8.240 nan 0.000 0.439 148 A N 3.262 126.068 122.820 -0.023 0.000 2.621 148 A HA 0.379 4.698 4.320 -0.001 0.000 0.329 148 A C 1.704 179.228 177.584 -0.100 0.000 1.458 148 A CA -0.499 51.551 52.037 0.023 0.000 1.052 148 A CB 0.046 19.244 19.000 0.330 0.000 1.142 148 A HN 0.661 nan 8.150 nan 0.000 0.523 149 R N 1.671 122.027 120.500 -0.240 0.000 2.105 149 R HA -0.195 4.144 4.340 -0.001 0.000 0.239 149 R C 1.189 177.363 176.300 -0.210 0.000 1.135 149 R CA 2.276 58.163 56.100 -0.354 0.000 0.967 149 R CB -0.262 29.683 30.300 -0.591 0.000 0.861 149 R HN 0.937 nan 8.270 nan 0.000 0.442 150 D N -0.372 119.967 120.400 -0.101 0.000 2.084 150 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 150 D C 1.896 178.178 176.300 -0.030 0.000 0.985 150 D CA 1.546 55.515 54.000 -0.050 0.000 0.826 150 D CB -0.923 39.872 40.800 -0.008 0.000 0.978 150 D HN 0.215 nan 8.370 nan 0.000 0.456 151 V N -1.266 118.660 119.914 0.019 0.000 2.626 151 V HA -0.215 3.905 4.120 -0.001 0.000 0.252 151 V C 2.388 178.470 176.094 -0.020 0.000 1.067 151 V CA 1.833 64.150 62.300 0.028 0.000 1.081 151 V CB -1.243 30.634 31.823 0.089 0.000 0.686 151 V HN 0.232 nan 8.190 nan 0.000 0.468 152 Q N 0.764 120.498 119.800 -0.110 0.000 2.234 152 Q HA -0.218 4.121 4.340 -0.001 0.000 0.206 152 Q C 2.138 178.063 176.000 -0.126 0.000 0.980 152 Q CA 1.958 57.600 55.803 -0.267 0.000 0.869 152 Q CB -0.058 28.322 28.738 -0.597 0.000 0.912 152 Q HN 0.759 nan 8.270 nan 0.000 0.436 153 K N -0.090 120.262 120.400 -0.079 0.000 2.242 153 K HA -0.031 4.288 4.320 -0.001 0.000 0.200 153 K C 1.933 178.548 176.600 0.024 0.000 1.050 153 K CA 1.139 57.416 56.287 -0.017 0.000 0.981 153 K CB 0.222 32.695 32.500 -0.044 0.000 0.795 153 K HN 0.215 nan 8.250 nan 0.000 0.477 154 K N 0.363 120.772 120.400 0.016 0.000 2.308 154 K HA 0.081 4.401 4.320 -0.001 0.000 0.197 154 K C -0.059 176.559 176.600 0.031 0.000 1.049 154 K CA 0.170 56.469 56.287 0.020 0.000 0.991 154 K CB 0.146 32.650 32.500 0.007 0.000 0.836 154 K HN -0.163 nan 8.250 nan 0.000 0.500 155 D N 1.411 121.837 120.400 0.043 0.000 2.361 155 D HA -0.023 4.617 4.640 -0.001 0.000 0.239 155 D C 0.998 177.337 176.300 0.064 0.000 1.200 155 D CA -0.288 53.738 54.000 0.044 0.000 0.915 155 D CB 0.953 41.780 40.800 0.045 0.000 1.170 155 D HN -0.009 nan 8.370 nan 0.000 0.444 156 L N 0.256 121.501 121.223 0.037 0.000 2.046 156 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 156 L C 0.417 177.302 176.870 0.024 0.000 1.077 156 L CA 1.929 56.783 54.840 0.023 0.000 0.747 156 L CB -0.015 42.047 42.059 0.004 0.000 0.896 156 L HN 0.295 nan 8.230 nan 0.000 0.432 157 Q N -2.538 117.289 119.800 0.046 0.000 2.553 157 Q HA 0.124 4.463 4.340 -0.001 0.000 0.293 157 Q C -0.897 175.222 176.000 0.199 0.000 1.038 157 Q CA -0.558 55.258 55.803 0.022 0.000 0.777 157 Q CB 0.778 29.492 28.738 -0.039 0.000 1.487 157 Q HN 0.165 nan 8.270 nan 0.000 0.426 158 W N 1.209 122.495 121.300 -0.023 0.000 3.422 158 W HA 0.115 4.774 4.660 -0.001 0.000 0.337 158 W C 1.172 177.689 176.519 -0.004 0.000 1.234 158 W CA -0.455 56.867 57.345 -0.038 0.000 1.686 158 W CB -1.566 27.829 29.460 -0.109 0.000 0.964 158 W HN 0.300 nan 8.180 nan 0.000 0.776 159 V N 1.720 121.736 119.914 0.170 0.000 2.220 159 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 159 V C 2.604 178.707 176.094 0.016 0.000 1.049 159 V CA 2.632 64.982 62.300 0.084 0.000 1.003 159 V CB -0.555 31.281 31.823 0.020 0.000 0.634 159 V HN 0.251 nan 8.190 nan 0.000 0.444 160 R N 0.912 121.365 120.500 -0.079 0.000 2.240 160 R HA 0.182 4.521 4.340 -0.001 0.000 0.203 160 R C 2.069 178.348 176.300 -0.034 0.000 1.011 160 R CA 1.092 57.051 56.100 -0.234 0.000 1.007 160 R CB -0.493 29.448 30.300 -0.598 0.000 0.911 160 R HN 0.389 nan 8.270 nan 0.000 0.468 161 A N 1.622 124.494 122.820 0.085 0.000 1.929 161 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 161 A C 1.683 179.444 177.584 0.295 0.000 1.176 161 A CA 1.002 53.139 52.037 0.165 0.000 0.628 161 A CB 0.059 19.023 19.000 -0.060 0.000 0.816 161 A HN 0.148 nan 8.150 nan 0.000 0.444 162 K N -1.742 118.825 120.400 0.279 0.000 2.474 162 K HA 0.192 4.512 4.320 -0.001 0.000 0.204 162 K C 0.919 177.774 176.600 0.425 0.000 1.220 162 K CA 0.636 57.158 56.287 0.393 0.000 0.966 162 K CB 0.530 33.224 32.500 0.324 0.000 1.049 162 K HN 0.262 nan 8.250 nan 0.000 0.554 163 S N 0.947 116.776 115.700 0.216 0.000 2.588 163 S HA 0.363 4.833 4.470 -0.001 0.000 0.245 163 S C 0.064 174.611 174.600 -0.088 0.000 1.021 163 S CA -0.393 57.876 58.200 0.115 0.000 1.006 163 S CB -0.085 63.188 63.200 0.122 0.000 0.830 163 S HN 0.272 nan 8.310 nan 0.000 0.468 164 A N 1.058 123.615 122.820 -0.439 0.000 2.332 164 A HA 0.434 4.753 4.320 -0.001 0.000 0.258 164 A C -0.104 177.264 177.584 -0.361 0.000 1.087 164 A CA -0.432 51.255 52.037 -0.585 0.000 0.802 164 A CB 0.065 18.422 19.000 -1.071 0.000 1.042 164 A HN 0.455 nan 8.150 nan 0.000 0.489 165 D N 1.392 121.702 120.400 -0.151 0.000 2.548 165 D HA 0.100 4.739 4.640 -0.001 0.000 0.231 165 D C 0.412 176.782 176.300 0.117 0.000 1.142 165 D CA 1.003 55.007 54.000 0.006 0.000 0.866 165 D CB 0.302 41.126 40.800 0.039 0.000 1.190 165 D HN 0.497 nan 8.370 nan 0.000 0.469 166 K N 1.397 121.898 120.400 0.168 0.000 3.193 166 K HA -0.228 4.091 4.320 -0.001 0.000 0.294 166 K C 0.679 177.503 176.600 0.374 0.000 1.185 166 K CA 0.479 56.903 56.287 0.229 0.000 0.866 166 K CB -1.974 30.645 32.500 0.199 0.000 1.227 166 K HN 0.385 nan 8.250 nan 0.000 0.467 167 F N 0.059 120.062 119.950 0.087 0.000 2.795 167 F HA 0.136 4.663 4.527 -0.001 0.000 0.303 167 F C 0.983 176.843 175.800 0.100 0.000 1.186 167 F CA -0.173 57.882 58.000 0.091 0.000 1.415 167 F CB 0.138 39.204 39.000 0.110 0.000 1.106 167 F HN 0.068 nan 8.300 nan 0.000 0.558 168 L N 0.971 122.338 121.223 0.241 0.000 2.475 168 L HA 0.498 4.837 4.340 -0.001 0.000 0.253 168 L C -2.908 174.033 176.870 0.118 0.000 1.483 168 L CA -2.030 52.909 54.840 0.164 0.000 0.869 168 L CB 0.630 42.787 42.059 0.163 0.000 1.086 168 L HN -0.268 nan 8.230 nan 0.000 0.514 169 P HA 0.281 nan 4.420 nan 0.000 0.267 169 P C -1.296 176.040 177.300 0.060 0.000 1.205 169 P CA 0.110 63.255 63.100 0.075 0.000 0.765 169 P CB 0.912 32.653 31.700 0.069 0.000 0.828 170 L N 3.514 124.764 121.223 0.046 0.000 2.464 170 L HA 0.840 5.179 4.340 -0.001 0.000 0.266 170 L C 0.070 176.946 176.870 0.011 0.000 0.965 170 L CA 0.265 55.128 54.840 0.038 0.000 0.833 170 L CB 1.692 43.785 42.059 0.056 0.000 1.296 170 L HN 0.664 nan 8.230 nan 0.000 0.405 171 G N 3.885 112.675 108.800 -0.016 0.000 2.356 171 G HA2 0.138 4.097 3.960 -0.001 0.000 0.266 171 G HA3 0.138 4.097 3.960 -0.001 0.000 0.266 171 G C -2.874 171.907 174.900 -0.200 0.000 1.312 171 G CA 0.145 45.202 45.100 -0.071 0.000 0.922 171 G HN 0.368 nan 8.290 nan 0.000 0.480 172 P HA 0.217 nan 4.420 nan 0.000 0.231 172 P C -0.302 176.859 177.300 -0.231 0.000 1.168 172 P CA 1.480 64.266 63.100 -0.522 0.000 0.779 172 P CB 0.114 31.182 31.700 -1.053 0.000 0.844 173 W N -0.076 121.264 121.300 0.067 0.000 2.926 173 W HA 0.526 5.185 4.660 -0.001 0.000 0.361 173 W C -2.080 174.502 176.519 0.106 0.000 1.195 173 W CA -1.543 55.856 57.345 0.090 0.000 1.177 173 W CB -0.466 29.043 29.460 0.082 0.000 1.453 173 W HN -0.283 nan 8.180 nan 0.000 0.571 174 L N 0.206 121.710 121.223 0.469 0.000 2.331 174 L HA 0.851 5.190 4.340 -0.001 0.000 0.275 174 L C -0.202 176.843 176.870 0.292 0.000 1.022 174 L CA -1.078 53.963 54.840 0.335 0.000 0.812 174 L CB 1.519 43.713 42.059 0.226 0.000 1.257 174 L HN 0.456 nan 8.230 nan 0.000 0.435 175 E N 0.382 120.755 120.200 0.288 0.000 2.156 175 E HA 0.360 4.709 4.350 -0.001 0.000 0.279 175 E C 0.668 177.400 176.600 0.219 0.000 0.965 175 E CA 0.070 56.606 56.400 0.226 0.000 0.789 175 E CB 1.569 31.418 29.700 0.249 0.000 1.098 175 E HN 0.826 nan 8.360 nan 0.000 0.397 176 T N 0.609 115.247 114.554 0.140 0.000 3.014 176 T HA 0.010 4.359 4.350 -0.001 0.000 0.263 176 T C 0.410 175.206 174.700 0.159 0.000 1.078 176 T CA 0.510 62.680 62.100 0.116 0.000 1.135 176 T CB -0.049 68.851 68.868 0.054 0.000 0.895 176 T HN 0.379 nan 8.240 nan 0.000 0.480 177 D N 0.368 120.854 120.400 0.144 0.000 2.441 177 D HA 0.605 5.245 4.640 -0.001 0.000 0.231 177 D C -1.028 175.344 176.300 0.119 0.000 1.073 177 D CA -0.620 53.454 54.000 0.123 0.000 0.850 177 D CB 0.788 41.632 40.800 0.073 0.000 1.062 177 D HN 0.311 nan 8.370 nan 0.000 0.524 178 L N 3.316 124.605 121.223 0.110 0.000 2.710 178 L HA 0.458 4.797 4.340 -0.001 0.000 0.260 178 L C -1.885 174.931 176.870 -0.090 0.000 0.993 178 L CA -0.694 54.140 54.840 -0.009 0.000 0.877 178 L CB 2.132 44.133 42.059 -0.097 0.000 1.461 178 L HN 0.240 nan 8.230 nan 0.000 0.413 179 N N 3.446 122.083 118.700 -0.105 0.000 2.609 179 N HA 0.395 5.134 4.740 -0.001 0.000 0.234 179 N C -2.025 173.372 175.510 -0.188 0.000 1.001 179 N CA -2.080 50.910 53.050 -0.101 0.000 0.926 179 N CB 1.597 40.064 38.487 -0.034 0.000 1.130 179 N HN 0.451 nan 8.380 nan 0.000 0.510 180 P HA -0.137 nan 4.420 nan 0.000 0.221 180 P C 0.309 177.507 177.300 -0.169 0.000 1.145 180 P CA 1.185 64.075 63.100 -0.351 0.000 0.795 180 P CB 0.565 32.036 31.700 -0.381 0.000 0.775 181 Q N -0.413 119.308 119.800 -0.131 0.000 2.320 181 Q HA 0.082 4.421 4.340 -0.001 0.000 0.201 181 Q C 0.074 175.972 176.000 -0.171 0.000 0.910 181 Q CA 0.562 56.279 55.803 -0.145 0.000 0.946 181 Q CB -0.127 28.536 28.738 -0.125 0.000 1.062 181 Q HN 0.282 nan 8.270 nan 0.000 0.503 182 D N 0.191 120.537 120.400 -0.091 0.000 2.849 182 D HA 0.164 4.803 4.640 -0.001 0.000 0.314 182 D C -1.221 175.149 176.300 0.116 0.000 1.210 182 D CA -0.013 54.000 54.000 0.022 0.000 0.756 182 D CB 0.405 41.242 40.800 0.060 0.000 1.222 182 D HN -0.119 nan 8.370 nan 0.000 0.521 183 T N -0.597 114.004 114.554 0.078 0.000 2.816 183 T HA 0.641 4.991 4.350 -0.001 0.000 0.299 183 T C -1.636 173.090 174.700 0.043 0.000 1.230 183 T CA -0.506 61.669 62.100 0.126 0.000 1.007 183 T CB 0.656 69.572 68.868 0.080 0.000 1.289 183 T HN 0.059 nan 8.240 nan 0.000 0.508 184 W N 1.407 122.756 121.300 0.082 0.000 2.606 184 W HA 0.695 5.355 4.660 -0.001 0.000 0.332 184 W C -0.920 175.624 176.519 0.042 0.000 1.052 184 W CA -0.598 56.782 57.345 0.058 0.000 1.223 184 W CB 1.566 31.012 29.460 -0.023 0.000 1.383 184 W HN 0.372 nan 8.180 nan 0.000 0.524 185 V N 4.045 124.089 119.914 0.216 0.000 2.448 185 V HA 0.588 4.707 4.120 -0.001 0.000 0.295 185 V C -0.185 175.946 176.094 0.062 0.000 1.025 185 V CA -1.251 61.114 62.300 0.109 0.000 0.859 185 V CB 1.282 33.133 31.823 0.046 0.000 0.988 185 V HN 0.510 nan 8.190 nan 0.000 0.431 186 R N 2.423 122.929 120.500 0.010 0.000 2.575 186 R HA 0.674 5.013 4.340 -0.001 0.000 0.293 186 R C -1.036 175.132 176.300 -0.219 0.000 0.983 186 R CA -0.638 55.372 56.100 -0.149 0.000 0.887 186 R CB 2.391 32.558 30.300 -0.221 0.000 1.184 186 R HN 0.632 nan 8.270 nan 0.000 0.445 187 T N 3.217 117.600 114.554 -0.285 0.000 2.809 187 T HA 0.376 4.725 4.350 -0.001 0.000 0.296 187 T C -1.048 173.477 174.700 -0.292 0.000 1.015 187 T CA -0.469 61.517 62.100 -0.189 0.000 0.954 187 T CB 0.254 69.087 68.868 -0.059 0.000 0.950 187 T HN 0.276 nan 8.240 nan 0.000 0.450 188 Y N 1.512 121.780 120.300 -0.053 0.000 2.341 188 Y HA 0.585 5.134 4.550 -0.001 0.000 0.337 188 Y C 0.078 175.928 175.900 -0.084 0.000 1.014 188 Y CA -1.165 56.909 58.100 -0.043 0.000 1.111 188 Y CB 1.184 39.647 38.460 0.006 0.000 1.194 188 Y HN 0.279 nan 8.280 nan 0.000 0.462 189 V N 3.833 123.762 119.914 0.024 0.000 2.409 189 V HA 0.250 4.370 4.120 -0.001 0.000 0.291 189 V C -0.406 175.677 176.094 -0.018 0.000 1.020 189 V CA -1.429 60.825 62.300 -0.077 0.000 0.848 189 V CB 1.267 32.955 31.823 -0.224 0.000 0.990 189 V HN 0.951 nan 8.190 nan 0.000 0.430 190 N N 4.065 122.744 118.700 -0.036 0.000 2.725 190 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 190 N C 1.182 176.693 175.510 0.001 0.000 1.031 190 N CA 1.319 54.339 53.050 -0.051 0.000 0.720 190 N CB -1.014 37.430 38.487 -0.072 0.000 0.930 190 N HN 1.566 nan 8.380 nan 0.000 0.543 191 G N -1.561 107.268 108.800 0.050 0.000 2.184 191 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 191 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 191 G C 0.167 175.124 174.900 0.095 0.000 0.975 191 G CA 1.161 46.292 45.100 0.052 0.000 0.642 191 G HN 1.264 nan 8.290 nan 0.000 0.536 192 T N -1.904 112.730 114.554 0.133 0.000 2.841 192 T HA 0.651 5.000 4.350 -0.001 0.000 0.285 192 T C -0.094 174.715 174.700 0.182 0.000 0.991 192 T CA -0.724 61.466 62.100 0.150 0.000 0.966 192 T CB 2.452 71.360 68.868 0.066 0.000 0.962 192 T HN 1.049 nan 8.240 nan 0.000 0.438 193 L N 3.327 124.672 121.223 0.204 0.000 2.540 193 L HA 0.310 4.650 4.340 -0.001 0.000 0.276 193 L C 1.068 177.891 176.870 -0.078 0.000 1.212 193 L CA 0.533 55.318 54.840 -0.090 0.000 0.893 193 L CB 0.177 42.160 42.059 -0.126 0.000 1.138 193 L HN 0.699 nan 8.230 nan 0.000 0.491 194 R N 2.589 123.016 120.500 -0.121 0.000 2.412 194 R HA 0.299 4.639 4.340 -0.001 0.000 0.212 194 R C -0.291 176.008 176.300 -0.002 0.000 0.878 194 R CA 0.211 56.303 56.100 -0.013 0.000 1.022 194 R CB 0.378 30.712 30.300 0.057 0.000 1.265 194 R HN 0.701 nan 8.270 nan 0.000 0.620 195 Q N 0.085 119.843 119.800 -0.070 0.000 2.379 195 Q HA 0.414 4.754 4.340 -0.001 0.000 0.278 195 Q C -1.415 174.523 176.000 -0.105 0.000 1.068 195 Q CA -0.485 55.285 55.803 -0.056 0.000 0.816 195 Q CB 3.476 32.208 28.738 -0.010 0.000 1.387 195 Q HN -0.043 nan 8.270 nan 0.000 0.413 196 E N 0.605 120.773 120.200 -0.054 0.000 2.343 196 E HA 0.611 4.960 4.350 -0.001 0.000 0.286 196 E C -1.659 174.980 176.600 0.065 0.000 0.915 196 E CA -0.464 55.948 56.400 0.020 0.000 0.784 196 E CB 1.549 31.278 29.700 0.048 0.000 1.251 196 E HN 0.750 nan 8.360 nan 0.000 0.407 197 G N 2.549 111.398 108.800 0.082 0.000 2.706 197 G HA2 0.283 4.242 3.960 -0.001 0.000 0.297 197 G HA3 0.283 4.242 3.960 -0.001 0.000 0.297 197 G C -1.918 172.938 174.900 -0.073 0.000 1.403 197 G CA -0.655 44.436 45.100 -0.014 0.000 0.954 197 G HN 0.551 nan 8.290 nan 0.000 0.500 198 H N 0.951 119.732 119.070 -0.481 0.000 2.556 198 H HA 0.280 4.835 4.556 -0.001 0.000 0.310 198 H C 1.844 176.966 175.328 -0.342 0.000 1.057 198 H CA -0.028 55.416 56.048 -1.007 0.000 1.264 198 H CB 1.395 30.265 29.762 -1.487 0.000 1.404 198 H HN 0.576 nan 8.280 nan 0.000 0.462 199 T N 0.433 114.908 114.554 -0.132 0.000 2.918 199 T HA -0.228 4.121 4.350 -0.001 0.000 0.271 199 T C 2.013 176.528 174.700 -0.308 0.000 1.104 199 T CA 1.232 63.277 62.100 -0.092 0.000 1.114 199 T CB -0.330 68.503 68.868 -0.057 0.000 0.855 199 T HN 0.545 nan 8.240 nan 0.000 0.518 200 S N 0.782 116.124 115.700 -0.597 0.000 2.547 200 S HA -0.040 4.429 4.470 -0.001 0.000 0.235 200 S C 1.687 176.057 174.600 -0.384 0.000 0.980 200 S CA 0.136 58.009 58.200 -0.545 0.000 0.941 200 S CB -0.340 62.376 63.200 -0.807 0.000 0.763 200 S HN 0.450 nan 8.310 nan 0.000 0.532 201 Q N 0.489 120.093 119.800 -0.327 0.000 2.246 201 Q HA 0.379 4.718 4.340 -0.001 0.000 0.202 201 Q C 0.041 175.832 176.000 -0.350 0.000 0.883 201 Q CA -0.019 55.651 55.803 -0.222 0.000 0.952 201 Q CB -0.216 28.494 28.738 -0.046 0.000 1.078 201 Q HN 0.642 nan 8.270 nan 0.000 0.493 202 M N 0.450 119.752 119.600 -0.496 0.000 2.239 202 M HA 0.050 4.530 4.480 -0.001 0.000 0.348 202 M C 1.370 177.429 176.300 -0.403 0.000 1.239 202 M CA 0.164 55.091 55.300 -0.621 0.000 1.114 202 M CB 0.665 32.987 32.600 -0.463 0.000 1.641 202 M HN 0.070 nan 8.290 nan 0.000 0.453 203 I N 1.784 122.119 120.570 -0.392 0.000 2.252 203 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 203 I C 0.087 175.775 176.117 -0.716 0.000 1.102 203 I CA 1.116 62.114 61.300 -0.503 0.000 1.385 203 I CB 0.031 37.741 38.000 -0.484 0.000 1.064 203 I HN 0.433 nan 8.210 nan 0.000 0.414 204 F N 0.517 120.377 119.950 -0.150 0.000 2.493 204 F HA 0.276 4.803 4.527 -0.001 0.000 0.329 204 F C 0.749 176.481 175.800 -0.113 0.000 1.126 204 F CA -1.161 56.772 58.000 -0.112 0.000 0.937 204 F CB 1.286 40.229 39.000 -0.096 0.000 1.146 204 F HN -0.170 nan 8.300 nan 0.000 0.442 205 S N 1.180 116.918 115.700 0.064 0.000 2.589 205 S HA 0.204 4.673 4.470 -0.001 0.000 0.265 205 S C 1.077 175.716 174.600 0.064 0.000 1.342 205 S CA -0.786 57.423 58.200 0.016 0.000 1.005 205 S CB 1.125 64.327 63.200 0.002 0.000 0.909 205 S HN 0.428 nan 8.310 nan 0.000 0.555 206 V N 1.851 121.799 119.914 0.056 0.000 2.332 206 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 206 V C 2.980 179.132 176.094 0.095 0.000 1.055 206 V CA 2.416 64.775 62.300 0.098 0.000 1.038 206 V CB -1.853 30.066 31.823 0.159 0.000 0.651 206 V HN 1.025 nan 8.190 nan 0.000 0.450 207 A N -0.225 122.647 122.820 0.086 0.000 1.883 207 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 207 A C 2.157 179.785 177.584 0.073 0.000 1.186 207 A CA 2.115 54.199 52.037 0.077 0.000 0.624 207 A CB -0.510 18.531 19.000 0.068 0.000 0.822 207 A HN 0.664 nan 8.150 nan 0.000 0.444 208 E N -0.454 119.799 120.200 0.088 0.000 2.150 208 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 208 E C 1.884 178.540 176.600 0.095 0.000 0.985 208 E CA 1.007 57.471 56.400 0.106 0.000 0.814 208 E CB -0.273 29.530 29.700 0.171 0.000 0.752 208 E HN 0.712 nan 8.360 nan 0.000 0.466 209 I N 1.060 121.683 120.570 0.087 0.000 2.163 209 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 209 I C 2.356 178.519 176.117 0.077 0.000 1.081 209 I CA 1.090 62.434 61.300 0.073 0.000 1.353 209 I CB -0.231 37.810 38.000 0.069 0.000 1.054 209 I HN 0.100 nan 8.210 nan 0.000 0.407 210 L N -0.243 121.006 121.223 0.043 0.000 2.046 210 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 210 L C 2.763 179.612 176.870 -0.035 0.000 1.077 210 L CA 1.458 56.292 54.840 -0.009 0.000 0.747 210 L CB -0.721 41.331 42.059 -0.013 0.000 0.896 210 L HN 0.260 nan 8.230 nan 0.000 0.432 211 S N -0.676 115.026 115.700 0.002 0.000 2.353 211 S HA -0.282 4.187 4.470 -0.001 0.000 0.222 211 S C 2.105 176.713 174.600 0.013 0.000 1.035 211 S CA 1.485 59.683 58.200 -0.003 0.000 1.025 211 S CB -0.435 62.785 63.200 0.033 0.000 0.902 211 S HN 0.469 nan 8.310 nan 0.000 0.440 212 Y N 2.014 122.285 120.300 -0.049 0.000 2.097 212 Y HA -0.122 4.428 4.550 -0.001 0.000 0.282 212 Y C 1.947 177.841 175.900 -0.009 0.000 1.152 212 Y CA 1.883 59.966 58.100 -0.029 0.000 1.136 212 Y CB -0.662 37.752 38.460 -0.077 0.000 0.975 212 Y HN 0.328 nan 8.280 nan 0.000 0.498 213 I N 0.069 120.519 120.570 -0.200 0.000 2.163 213 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 213 I C 2.607 178.337 176.117 -0.644 0.000 1.085 213 I CA 1.840 62.853 61.300 -0.479 0.000 1.347 213 I CB -0.808 37.026 38.000 -0.277 0.000 1.044 213 I HN 0.387 nan 8.210 nan 0.000 0.408 214 S N 0.115 115.611 115.700 -0.341 0.000 2.500 214 S HA -0.164 4.305 4.470 -0.001 0.000 0.239 214 S C 1.929 176.454 174.600 -0.125 0.000 0.989 214 S CA 1.380 59.431 58.200 -0.249 0.000 0.951 214 S CB -1.107 61.997 63.200 -0.159 0.000 0.759 214 S HN 0.632 nan 8.310 nan 0.000 0.523 215 T N -1.340 113.115 114.554 -0.164 0.000 3.035 215 T HA 0.100 4.450 4.350 -0.001 0.000 0.268 215 T C 1.114 175.848 174.700 0.057 0.000 1.109 215 T CA 0.714 62.780 62.100 -0.056 0.000 1.119 215 T CB -0.657 68.153 68.868 -0.095 0.000 0.900 215 T HN 0.785 nan 8.240 nan 0.000 0.503 216 F N -1.168 118.710 119.950 -0.121 0.000 2.938 216 F HA 0.570 5.097 4.527 -0.001 0.000 0.370 216 F C -0.133 175.622 175.800 -0.075 0.000 0.981 216 F CA -1.270 56.677 58.000 -0.088 0.000 1.108 216 F CB 0.669 39.576 39.000 -0.155 0.000 1.086 216 F HN 0.106 nan 8.300 nan 0.000 0.569 217 M N 2.650 121.718 119.600 -0.886 0.000 2.151 217 M HA 0.465 4.945 4.480 -0.001 0.000 0.290 217 M C -1.283 174.773 176.300 -0.408 0.000 0.965 217 M CA -0.304 54.617 55.300 -0.631 0.000 0.930 217 M CB 1.808 33.856 32.600 -0.920 0.000 1.560 217 M HN 0.031 nan 8.290 nan 0.000 0.438 218 T N 5.918 120.328 114.554 -0.241 0.000 2.799 218 T HA 0.332 4.682 4.350 -0.001 0.000 0.296 218 T C -0.085 174.516 174.700 -0.165 0.000 0.947 218 T CA -0.055 61.931 62.100 -0.189 0.000 1.141 218 T CB -0.016 68.767 68.868 -0.141 0.000 0.891 218 T HN 0.570 nan 8.240 nan 0.000 0.533 219 L N 4.070 125.198 121.223 -0.158 0.000 2.276 219 L HA 0.351 4.690 4.340 -0.001 0.000 0.286 219 L C 0.792 177.614 176.870 -0.080 0.000 1.061 219 L CA -0.736 54.032 54.840 -0.119 0.000 0.807 219 L CB 0.801 42.788 42.059 -0.121 0.000 1.177 219 L HN 0.495 nan 8.230 nan 0.000 0.429 220 E N 3.846 124.012 120.200 -0.057 0.000 2.283 220 E HA 0.350 4.699 4.350 -0.001 0.000 0.267 220 E C -2.311 174.276 176.600 -0.021 0.000 1.045 220 E CA -2.129 54.250 56.400 -0.036 0.000 0.884 220 E CB 0.871 30.555 29.700 -0.026 0.000 1.106 220 E HN 0.235 nan 8.360 nan 0.000 0.408 221 P HA 0.001 nan 4.420 nan 0.000 0.264 221 P C 0.269 177.570 177.300 0.002 0.000 1.183 221 P CA 0.607 63.698 63.100 -0.014 0.000 0.763 221 P CB 0.309 31.995 31.700 -0.022 0.000 0.807 222 L N -1.091 120.136 121.223 0.007 0.000 5.081 222 L HA -0.235 4.104 4.340 -0.001 0.000 0.423 222 L C 0.336 177.233 176.870 0.045 0.000 1.019 222 L CA 0.464 55.333 54.840 0.048 0.000 1.223 222 L CB -1.533 40.584 42.059 0.096 0.000 1.940 222 L HN 0.421 nan 8.230 nan 0.000 0.675 223 D N 0.175 120.584 120.400 0.016 0.000 2.361 223 D HA 0.454 5.093 4.640 -0.001 0.000 0.239 223 D C 0.270 176.576 176.300 0.010 0.000 1.200 223 D CA 0.125 54.130 54.000 0.008 0.000 0.915 223 D CB 1.371 42.160 40.800 -0.018 0.000 1.170 223 D HN -0.134 nan 8.370 nan 0.000 0.444 224 V N 1.311 121.233 119.914 0.012 0.000 2.628 224 V HA 0.423 4.542 4.120 -0.001 0.000 0.306 224 V C -0.131 175.963 176.094 -0.000 0.000 1.045 224 V CA -0.730 61.580 62.300 0.017 0.000 0.905 224 V CB 2.148 33.995 31.823 0.039 0.000 0.997 224 V HN 0.223 nan 8.190 nan 0.000 0.436 225 V N 5.622 125.539 119.914 0.004 0.000 2.483 225 V HA 0.462 4.581 4.120 -0.001 0.000 0.297 225 V C -0.325 175.783 176.094 0.022 0.000 1.027 225 V CA -0.521 61.776 62.300 -0.005 0.000 0.855 225 V CB 1.782 33.603 31.823 -0.003 0.000 0.995 225 V HN 0.616 nan 8.190 nan 0.000 0.424 226 L N 4.123 125.345 121.223 -0.002 0.000 2.312 226 L HA 0.406 4.746 4.340 -0.001 0.000 0.281 226 L C 1.359 178.264 176.870 0.057 0.000 1.070 226 L CA -0.225 54.638 54.840 0.037 0.000 0.805 226 L CB 1.715 43.786 42.059 0.019 0.000 1.174 226 L HN 0.847 nan 8.230 nan 0.000 0.434 227 T N -1.655 112.967 114.554 0.113 0.000 3.122 227 T HA 0.426 4.775 4.350 -0.001 0.000 0.250 227 T C 0.677 175.487 174.700 0.184 0.000 1.067 227 T CA 0.102 62.278 62.100 0.128 0.000 0.966 227 T CB 0.120 69.066 68.868 0.130 0.000 1.002 227 T HN 0.981 nan 8.240 nan 0.000 0.542 228 G N -0.068 108.867 108.800 0.225 0.000 2.570 228 G HA2 0.194 4.154 3.960 -0.001 0.000 0.686 228 G HA3 0.194 4.154 3.960 -0.001 0.000 0.686 228 G C -0.682 174.431 174.900 0.356 0.000 1.257 228 G CA -0.477 44.811 45.100 0.314 0.000 0.846 228 G HN 0.581 nan 8.290 nan 0.000 0.627 229 T N 1.368 116.081 114.554 0.265 0.000 2.887 229 T HA 0.798 5.147 4.350 -0.001 0.000 0.288 229 T C -2.474 172.097 174.700 -0.215 0.000 1.021 229 T CA -1.101 61.014 62.100 0.025 0.000 1.000 229 T CB 1.868 70.758 68.868 0.036 0.000 1.034 229 T HN 0.477 nan 8.240 nan 0.000 0.467 230 P HA 0.368 nan 4.420 nan 0.000 0.274 230 P C -0.654 176.526 177.300 -0.200 0.000 1.256 230 P CA -0.491 62.276 63.100 -0.555 0.000 0.795 230 P CB 0.482 31.866 31.700 -0.527 0.000 1.038 231 E N -0.019 120.111 120.200 -0.117 0.000 2.371 231 E HA 0.471 4.821 4.350 -0.001 0.000 0.257 231 E C 0.904 177.471 176.600 -0.055 0.000 1.134 231 E CA 0.604 56.968 56.400 -0.061 0.000 0.919 231 E CB -0.106 29.579 29.700 -0.025 0.000 1.025 231 E HN 0.636 nan 8.360 nan 0.000 0.438 232 G N 1.065 109.834 108.800 -0.051 0.000 2.173 232 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.142 232 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.142 232 G C -0.408 174.439 174.900 -0.088 0.000 1.019 232 G CA -0.118 44.964 45.100 -0.031 0.000 0.699 232 G HN 0.456 nan 8.290 nan 0.000 0.495 233 V N 2.031 121.841 119.914 -0.173 0.000 2.450 233 V HA 0.433 4.553 4.120 -0.001 0.000 0.264 233 V C 1.460 177.280 176.094 -0.457 0.000 0.996 233 V CA 1.105 63.171 62.300 -0.390 0.000 1.138 233 V CB 0.085 31.785 31.823 -0.205 0.000 1.051 233 V HN 0.652 nan 8.190 nan 0.000 0.470 234 G N 3.562 111.883 108.800 -0.799 0.000 2.521 234 G HA2 0.712 4.672 3.960 -0.001 0.000 0.323 234 G HA3 0.712 4.672 3.960 -0.001 0.000 0.323 234 G C -0.091 174.420 174.900 -0.648 0.000 1.211 234 G CA -0.212 44.624 45.100 -0.439 0.000 0.979 234 G HN 0.958 nan 8.290 nan 0.000 0.490 235 A N -0.982 121.577 122.820 -0.436 0.000 2.287 235 A HA 0.742 5.062 4.320 -0.001 0.000 0.273 235 A C -0.220 177.336 177.584 -0.048 0.000 1.091 235 A CA -0.344 51.421 52.037 -0.453 0.000 0.817 235 A CB 0.520 19.343 19.000 -0.294 0.000 1.069 235 A HN 0.565 nan 8.150 nan 0.000 0.492 236 L N 0.676 121.906 121.223 0.012 0.000 2.319 236 L HA 0.654 4.993 4.340 -0.001 0.000 0.267 236 L C 0.091 177.075 176.870 0.189 0.000 1.011 236 L CA -0.880 54.030 54.840 0.116 0.000 0.818 236 L CB 1.657 43.776 42.059 0.101 0.000 1.316 236 L HN 0.674 nan 8.230 nan 0.000 0.432 237 R N 1.072 121.659 120.500 0.144 0.000 2.725 237 R HA 0.448 4.787 4.340 -0.001 0.000 0.277 237 R C -2.706 173.651 176.300 0.094 0.000 0.987 237 R CA -2.229 53.929 56.100 0.098 0.000 0.901 237 R CB 2.007 32.306 30.300 -0.002 0.000 1.207 237 R HN 0.208 nan 8.270 nan 0.000 0.463 238 P HA 0.002 nan 4.420 nan 0.000 0.264 238 P C 0.689 177.988 177.300 -0.001 0.000 1.183 238 P CA 1.257 64.384 63.100 0.045 0.000 0.763 238 P CB 0.456 32.126 31.700 -0.050 0.000 0.807 239 G N 1.802 110.603 108.800 0.001 0.000 2.217 239 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.246 239 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.246 239 G C -0.072 174.778 174.900 -0.083 0.000 0.990 239 G CA -0.298 44.774 45.100 -0.046 0.000 0.627 239 G HN 0.502 nan 8.290 nan 0.000 0.522 240 D N 0.796 121.162 120.400 -0.057 0.000 2.414 240 D HA 0.437 5.077 4.640 -0.001 0.000 0.242 240 D C 0.927 177.150 176.300 -0.128 0.000 1.129 240 D CA 0.337 54.282 54.000 -0.092 0.000 0.885 240 D CB 0.464 41.229 40.800 -0.057 0.000 1.198 240 D HN 0.402 nan 8.370 nan 0.000 0.437 241 R N 1.818 122.196 120.500 -0.203 0.000 2.310 241 R HA 0.463 4.802 4.340 -0.001 0.000 0.324 241 R C -0.442 175.822 176.300 -0.061 0.000 0.955 241 R CA -0.655 55.290 56.100 -0.258 0.000 0.830 241 R CB 1.095 30.948 30.300 -0.746 0.000 1.154 241 R HN 0.263 nan 8.270 nan 0.000 0.458 242 L N 1.849 123.125 121.223 0.088 0.000 2.334 242 L HA 0.465 4.804 4.340 -0.001 0.000 0.275 242 L C 0.066 177.088 176.870 0.254 0.000 1.036 242 L CA -0.416 54.473 54.840 0.081 0.000 0.807 242 L CB 1.575 43.626 42.059 -0.014 0.000 1.231 242 L HN 0.579 nan 8.230 nan 0.000 0.438 243 E N 2.138 122.431 120.200 0.156 0.000 2.302 243 E HA 0.381 4.730 4.350 -0.001 0.000 0.263 243 E C -1.887 174.731 176.600 0.029 0.000 0.897 243 E CA -0.461 55.984 56.400 0.076 0.000 0.809 243 E CB 2.055 31.882 29.700 0.213 0.000 1.270 243 E HN 0.307 nan 8.360 nan 0.000 0.410 244 V N 3.171 123.026 119.914 -0.098 0.000 2.334 244 V HA 0.609 4.729 4.120 -0.001 0.000 0.281 244 V C 0.028 176.071 176.094 -0.084 0.000 1.016 244 V CA -0.592 61.678 62.300 -0.050 0.000 0.832 244 V CB 1.034 32.834 31.823 -0.038 0.000 0.999 244 V HN 0.707 nan 8.190 nan 0.000 0.439 245 A N 5.080 127.909 122.820 0.015 0.000 2.292 245 A HA 0.848 5.168 4.320 -0.001 0.000 0.319 245 A C -0.639 176.983 177.584 0.062 0.000 1.206 245 A CA -0.497 51.553 52.037 0.022 0.000 0.835 245 A CB 1.305 20.375 19.000 0.117 0.000 1.164 245 A HN 0.661 nan 8.150 nan 0.000 0.505 246 V N 3.239 123.189 119.914 0.059 0.000 2.443 246 V HA 0.214 4.333 4.120 -0.001 0.000 0.293 246 V C 0.057 176.223 176.094 0.119 0.000 1.021 246 V CA -0.664 61.696 62.300 0.100 0.000 0.848 246 V CB 1.411 33.288 31.823 0.091 0.000 0.998 246 V HN 1.023 nan 8.190 nan 0.000 0.424 247 E N 3.066 123.356 120.200 0.150 0.000 2.558 247 E HA 0.271 4.621 4.350 -0.001 0.000 0.255 247 E C 1.323 178.001 176.600 0.130 0.000 0.968 247 E CA 1.088 57.575 56.400 0.145 0.000 0.939 247 E CB 0.457 30.269 29.700 0.186 0.000 0.921 247 E HN 1.110 nan 8.360 nan 0.000 0.477 248 G N 1.859 110.732 108.800 0.122 0.000 2.212 248 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.266 248 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.266 248 G C 0.746 175.737 174.900 0.152 0.000 0.978 248 G CA 0.433 45.604 45.100 0.118 0.000 0.632 248 G HN 0.428 nan 8.290 nan 0.000 0.537 249 V N -0.553 119.467 119.914 0.176 0.000 2.939 249 V HA 0.757 4.876 4.120 -0.001 0.000 0.228 249 V C 1.557 177.853 176.094 0.336 0.000 1.162 249 V CA 1.875 64.319 62.300 0.241 0.000 1.222 249 V CB 0.319 32.262 31.823 0.199 0.000 1.053 249 V HN 1.799 nan 8.190 nan 0.000 0.504 250 G N -0.708 108.209 108.800 0.195 0.000 2.327 250 G HA2 0.395 4.354 3.960 -0.001 0.000 0.291 250 G HA3 0.395 4.354 3.960 -0.001 0.000 0.291 250 G C -1.323 173.525 174.900 -0.088 0.000 1.290 250 G CA -0.027 45.143 45.100 0.117 0.000 0.857 250 G HN 0.056 nan 8.290 nan 0.000 0.520 251 T N 0.748 115.145 114.554 -0.262 0.000 2.809 251 T HA 0.528 4.878 4.350 -0.001 0.000 0.284 251 T C -0.790 173.550 174.700 -0.601 0.000 0.992 251 T CA -0.316 61.534 62.100 -0.417 0.000 0.957 251 T CB 1.550 70.109 68.868 -0.515 0.000 0.942 251 T HN 0.742 nan 8.240 nan 0.000 0.439 252 L N 4.578 125.511 121.223 -0.484 0.000 2.265 252 L HA 0.636 4.975 4.340 -0.001 0.000 0.288 252 L C -1.536 175.085 176.870 -0.415 0.000 1.058 252 L CA -0.393 54.230 54.840 -0.363 0.000 0.809 252 L CB -0.319 41.635 42.059 -0.175 0.000 1.179 252 L HN 0.473 nan 8.230 nan 0.000 0.429 253 F N 3.875 123.752 119.950 -0.122 0.000 2.444 253 F HA 0.718 5.244 4.527 -0.001 0.000 0.342 253 F C 0.611 176.422 175.800 0.019 0.000 1.121 253 F CA -0.281 57.664 58.000 -0.091 0.000 0.997 253 F CB 2.016 40.799 39.000 -0.362 0.000 1.130 253 F HN 0.557 nan 8.300 nan 0.000 0.454 254 T N 4.418 119.185 114.554 0.355 0.000 2.762 254 T HA 0.856 5.205 4.350 -0.001 0.000 0.301 254 T C -1.717 173.168 174.700 0.309 0.000 1.299 254 T CA -0.641 61.621 62.100 0.270 0.000 1.005 254 T CB 1.187 70.142 68.868 0.144 0.000 1.377 254 T HN 0.672 nan 8.240 nan 0.000 0.504 255 L N -0.094 121.247 121.223 0.197 0.000 2.540 255 L HA 0.778 5.117 4.340 -0.001 0.000 0.256 255 L C -1.485 175.430 176.870 0.074 0.000 1.001 255 L CA -1.410 53.498 54.840 0.113 0.000 0.843 255 L CB 1.603 43.719 42.059 0.095 0.000 1.436 255 L HN 0.416 nan 8.230 nan 0.000 0.410 256 I N 1.625 122.221 120.570 0.043 0.000 2.365 256 I HA 0.536 4.706 4.170 -0.001 0.000 0.291 256 I C 1.015 177.175 176.117 0.072 0.000 1.004 256 I CA 0.120 61.457 61.300 0.062 0.000 1.311 256 I CB 0.948 38.995 38.000 0.077 0.000 1.401 256 I HN 0.891 nan 8.210 nan 0.000 0.491 257 G N 6.734 115.590 108.800 0.094 0.000 2.543 257 G HA2 0.552 4.511 3.960 -0.001 0.000 0.290 257 G HA3 0.552 4.511 3.960 -0.001 0.000 0.290 257 G C -2.729 172.229 174.900 0.097 0.000 1.310 257 G CA -1.108 44.042 45.100 0.085 0.000 1.025 257 G HN 0.337 nan 8.290 nan 0.000 0.502 258 P HA 0.163 nan 4.420 nan 0.000 0.270 258 P C -0.327 177.023 177.300 0.084 0.000 1.223 258 P CA -0.329 62.800 63.100 0.049 0.000 0.785 258 P CB 0.491 32.209 31.700 0.029 0.000 0.923 259 K N 2.139 122.562 120.400 0.038 0.000 2.451 259 K HA 0.014 4.333 4.320 -0.001 0.000 0.280 259 K C 0.030 176.686 176.600 0.092 0.000 1.020 259 K CA 0.585 56.908 56.287 0.060 0.000 1.008 259 K CB -0.111 32.356 32.500 -0.056 0.000 0.917 259 K HN 0.344 nan 8.250 nan 0.000 0.478 260 E N 2.927 123.217 120.200 0.151 0.000 2.374 260 E HA 0.068 4.417 4.350 -0.001 0.000 0.260 260 E C -0.290 176.340 176.600 0.050 0.000 1.101 260 E CA -0.277 56.188 56.400 0.107 0.000 0.907 260 E CB 0.787 30.573 29.700 0.143 0.000 1.014 260 E HN 0.614 nan 8.360 nan 0.000 0.427 261 E N 0.986 121.120 120.200 -0.111 0.000 2.254 261 E HA 0.287 4.636 4.350 -0.001 0.000 0.258 261 E C -0.387 175.745 176.600 -0.780 0.000 1.033 261 E CA -0.864 55.308 56.400 -0.380 0.000 0.893 261 E CB 0.894 30.457 29.700 -0.229 0.000 1.204 261 E HN 0.217 nan 8.360 nan 0.000 0.425 262 R N 1.417 121.209 120.500 -1.179 0.000 2.619 262 R HA -0.047 4.292 4.340 -0.001 0.000 0.268 262 R C -1.500 174.484 176.300 -0.527 0.000 0.990 262 R CA -0.750 54.681 56.100 -1.114 0.000 1.092 262 R CB -0.273 29.617 30.300 -0.683 0.000 0.935 262 R HN 0.397 nan 8.270 nan 0.000 0.415 263 P HA -0.183 nan 4.420 nan 0.000 0.218 263 P C -0.404 176.841 177.300 -0.092 0.000 1.154 263 P CA 1.668 64.552 63.100 -0.360 0.000 0.872 263 P CB -0.003 31.181 31.700 -0.860 0.000 0.790 264 W N 0.000 121.273 121.300 -0.044 0.000 2.388 264 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 264 W CA 0.000 57.324 57.345 -0.034 0.000 1.226 264 W CB 0.000 29.454 29.460 -0.011 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535