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 1dbb_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYAFT NYGVNWVKEA PGKELKWMGW DATA SEQUENCE IIYTGEPTYV DDFKGRFAFS LETSASTAYL ELKNEDTATY FcTRGDYVNF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.034 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 2 I N 2.241 122.835 120.570 0.040 0.000 2.301 2 I HA 0.328 4.498 4.170 0.001 0.000 0.292 2 I C 0.340 176.489 176.117 0.053 0.000 1.046 2 I CA 0.275 61.617 61.300 0.071 0.000 1.282 2 I CB 0.004 38.038 38.000 0.058 0.000 1.409 2 I HN 0.688 nan 8.210 nan 0.000 0.484 3 Q N 6.052 125.904 119.800 0.087 0.000 2.472 3 Q HA 0.608 4.948 4.340 0.001 0.000 0.281 3 Q C -2.089 173.959 176.000 0.080 0.000 0.997 3 Q CA -0.953 54.881 55.803 0.051 0.000 0.828 3 Q CB 2.091 30.847 28.738 0.030 0.000 1.443 3 Q HN 0.442 nan 8.270 nan 0.000 0.390 4 L N 2.189 123.437 121.223 0.043 0.000 2.265 4 L HA 0.586 4.927 4.340 0.001 0.000 0.288 4 L C -0.447 176.420 176.870 -0.004 0.000 1.058 4 L CA -0.959 53.897 54.840 0.026 0.000 0.809 4 L CB 1.632 43.671 42.059 -0.034 0.000 1.179 4 L HN 0.566 nan 8.230 nan 0.000 0.429 5 V N 4.772 124.677 119.914 -0.016 0.000 2.448 5 V HA 0.486 4.607 4.120 0.001 0.000 0.295 5 V C -0.445 175.635 176.094 -0.024 0.000 1.025 5 V CA -0.227 62.063 62.300 -0.017 0.000 0.859 5 V CB 1.713 33.529 31.823 -0.012 0.000 0.988 5 V HN 0.869 nan 8.190 nan 0.000 0.431 6 Q N 4.153 123.942 119.800 -0.018 0.000 2.306 6 Q HA 0.627 4.968 4.340 0.001 0.000 0.269 6 Q C 0.095 176.101 176.000 0.010 0.000 1.053 6 Q CA -0.654 55.148 55.803 -0.001 0.000 0.879 6 Q CB 1.998 30.736 28.738 -0.001 0.000 1.344 6 Q HN 0.920 nan 8.270 nan 0.000 0.464 7 S N -0.362 115.359 115.700 0.035 0.000 2.598 7 S HA 0.550 5.021 4.470 0.001 0.000 0.267 7 S C 0.560 175.174 174.600 0.023 0.000 1.189 7 S CA -0.464 57.755 58.200 0.032 0.000 1.010 7 S CB 0.091 63.322 63.200 0.052 0.000 1.084 7 S HN 0.710 nan 8.310 nan 0.000 0.541 8 G N 0.882 109.696 108.800 0.023 0.000 2.569 8 G HA2 0.486 4.447 3.960 0.001 0.000 0.249 8 G HA3 0.486 4.447 3.960 0.001 0.000 0.249 8 G C -2.495 172.419 174.900 0.023 0.000 1.216 8 G CA -1.394 43.715 45.100 0.014 0.000 0.845 8 G HN 0.634 nan 8.290 nan 0.000 0.568 9 P HA 0.175 nan 4.420 nan 0.000 0.269 9 P C -0.482 176.836 177.300 0.031 0.000 1.209 9 P CA 0.273 63.384 63.100 0.019 0.000 0.776 9 P CB 1.639 33.338 31.700 -0.001 0.000 0.876 10 E N 0.616 120.846 120.200 0.050 0.000 2.446 10 E HA 0.627 4.977 4.350 0.001 0.000 0.276 10 E C -1.756 174.890 176.600 0.076 0.000 0.969 10 E CA -0.922 55.512 56.400 0.058 0.000 0.800 10 E CB 1.493 31.231 29.700 0.063 0.000 1.341 10 E HN 0.216 nan 8.360 nan 0.000 0.460 11 L N 2.019 123.294 121.223 0.086 0.000 2.482 11 L HA 0.520 4.860 4.340 0.001 0.000 0.269 11 L C -1.921 175.016 176.870 0.112 0.000 0.967 11 L CA -0.457 54.456 54.840 0.122 0.000 0.851 11 L CB 1.313 43.461 42.059 0.148 0.000 1.242 11 L HN 0.284 nan 8.230 nan 0.000 0.404 12 K N 4.337 124.803 120.400 0.110 0.000 2.378 12 K HA 0.531 4.852 4.320 0.001 0.000 0.252 12 K C -0.836 175.805 176.600 0.069 0.000 0.931 12 K CA -0.868 55.465 56.287 0.076 0.000 0.794 12 K CB 2.325 34.861 32.500 0.059 0.000 1.181 12 K HN 0.412 nan 8.250 nan 0.000 0.425 13 K N 2.118 122.542 120.400 0.041 0.000 2.237 13 K HA 0.326 4.647 4.320 0.001 0.000 0.270 13 K C -2.326 174.285 176.600 0.017 0.000 1.015 13 K CA -2.042 54.258 56.287 0.020 0.000 0.949 13 K CB 0.032 32.532 32.500 -0.000 0.000 0.976 13 K HN 0.269 nan 8.250 nan 0.000 0.472 14 P HA -0.127 nan 4.420 nan 0.000 0.271 14 P C 0.431 177.729 177.300 -0.003 0.000 1.228 14 P CA 0.838 63.944 63.100 0.011 0.000 0.797 14 P CB 0.255 31.961 31.700 0.009 0.000 0.914 15 G N -0.943 107.851 108.800 -0.011 0.000 2.198 15 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 15 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 15 G C -0.115 174.769 174.900 -0.027 0.000 1.025 15 G CA 0.115 45.202 45.100 -0.021 0.000 0.769 15 G HN 0.564 nan 8.290 nan 0.000 0.507 16 E N -1.295 118.888 120.200 -0.029 0.000 2.393 16 E HA 0.666 5.016 4.350 0.001 0.000 0.265 16 E C -0.802 175.768 176.600 -0.049 0.000 0.941 16 E CA -0.765 55.617 56.400 -0.030 0.000 0.801 16 E CB 1.703 31.396 29.700 -0.011 0.000 1.313 16 E HN 0.024 nan 8.360 nan 0.000 0.435 17 T N 0.985 115.510 114.554 -0.048 0.000 2.786 17 T HA 0.419 4.769 4.350 0.001 0.000 0.283 17 T C -1.368 173.301 174.700 -0.050 0.000 0.992 17 T CA -0.382 61.678 62.100 -0.066 0.000 0.954 17 T CB 1.001 69.832 68.868 -0.062 0.000 0.934 17 T HN 0.133 nan 8.240 nan 0.000 0.440 18 V N 4.582 124.459 119.914 -0.062 0.000 2.769 18 V HA 0.762 4.883 4.120 0.001 0.000 0.312 18 V C -0.964 175.097 176.094 -0.054 0.000 1.061 18 V CA -0.807 61.471 62.300 -0.035 0.000 0.931 18 V CB 2.005 33.824 31.823 -0.008 0.000 1.010 18 V HN 0.783 nan 8.190 nan 0.000 0.433 19 K N 5.994 126.380 120.400 -0.024 0.000 2.507 19 K HA 0.601 4.922 4.320 0.001 0.000 0.252 19 K C -1.645 174.976 176.600 0.034 0.000 0.943 19 K CA -0.579 55.701 56.287 -0.012 0.000 0.808 19 K CB 1.556 34.050 32.500 -0.010 0.000 1.142 19 K HN 0.684 nan 8.250 nan 0.000 0.426 20 I N 3.770 124.350 120.570 0.017 0.000 2.339 20 I HA 0.176 4.346 4.170 0.001 0.000 0.290 20 I C 0.286 176.482 176.117 0.131 0.000 0.994 20 I CA -0.592 60.746 61.300 0.065 0.000 1.191 20 I CB 1.843 39.864 38.000 0.035 0.000 1.343 20 I HN 0.649 nan 8.210 nan 0.000 0.458 21 S N 4.859 120.651 115.700 0.154 0.000 2.713 21 S HA 0.641 5.111 4.470 0.001 0.000 0.283 21 S C -0.479 174.169 174.600 0.079 0.000 1.161 21 S CA -0.681 57.557 58.200 0.062 0.000 0.999 21 S CB 2.016 65.276 63.200 0.099 0.000 1.039 21 S HN 0.801 nan 8.310 nan 0.000 0.548 22 c N 3.087 121.660 118.600 -0.046 0.000 2.887 22 c HA 0.540 5.110 4.570 0.001 0.000 0.379 22 c C -1.321 172.703 174.090 -0.110 0.000 1.064 22 c CA -0.683 55.618 56.329 -0.047 0.000 1.282 22 c CB 0.111 42.577 42.510 -0.072 0.000 1.749 22 c HN 1.047 nan 8.230 nan 0.000 0.489 23 K N 4.532 124.873 120.400 -0.099 0.000 2.265 23 K HA 0.713 5.033 4.320 0.001 0.000 0.267 23 K C -0.294 176.240 176.600 -0.110 0.000 0.994 23 K CA -0.134 56.069 56.287 -0.141 0.000 0.860 23 K CB 1.759 34.189 32.500 -0.117 0.000 1.099 23 K HN 0.803 nan 8.250 nan 0.000 0.448 24 A N 2.745 125.453 122.820 -0.186 0.000 2.309 24 A HA 0.399 4.719 4.320 0.001 0.000 0.290 24 A C -0.091 177.360 177.584 -0.221 0.000 1.206 24 A CA -0.495 51.466 52.037 -0.126 0.000 0.850 24 A CB 0.125 18.994 19.000 -0.217 0.000 1.118 24 A HN 0.876 nan 8.150 nan 0.000 0.523 25 S N 1.397 117.052 115.700 -0.075 0.000 2.599 25 S HA 0.773 5.243 4.470 0.001 0.000 0.294 25 S C 0.739 175.349 174.600 0.016 0.000 1.094 25 S CA 0.018 58.174 58.200 -0.073 0.000 0.931 25 S CB 1.504 64.678 63.200 -0.043 0.000 1.093 25 S HN 2.453 nan 8.310 nan 0.000 0.488 26 G N 0.080 108.885 108.800 0.009 0.000 2.205 26 G HA2 -0.217 3.743 3.960 0.001 0.000 0.261 26 G HA3 -0.217 3.743 3.960 0.001 0.000 0.261 26 G C -0.233 174.755 174.900 0.147 0.000 0.980 26 G CA 0.888 46.031 45.100 0.072 0.000 0.632 26 G HN 1.956 nan 8.290 nan 0.000 0.533 27 Y N -2.374 117.950 120.300 0.041 0.000 2.588 27 Y HA 0.764 5.314 4.550 0.001 0.000 0.343 27 Y C 0.004 175.987 175.900 0.139 0.000 1.065 27 Y CA -1.348 56.801 58.100 0.082 0.000 1.038 27 Y CB 1.083 39.569 38.460 0.042 0.000 1.297 27 Y HN 0.817 nan 8.280 nan 0.000 0.467 28 A N 3.927 126.873 122.820 0.210 0.000 2.981 28 A HA 0.134 4.455 4.320 0.001 0.000 0.280 28 A C 0.865 178.537 177.584 0.147 0.000 1.797 28 A CA -0.266 51.853 52.037 0.137 0.000 1.456 28 A CB -1.716 17.394 19.000 0.184 0.000 1.057 28 A HN 0.901 nan 8.150 nan 0.000 0.602 29 F N 2.920 122.693 119.950 -0.295 0.000 2.079 29 F HA -0.364 4.163 4.527 0.001 0.000 0.296 29 F C 2.509 178.307 175.800 -0.004 0.000 1.084 29 F CA 3.051 60.893 58.000 -0.264 0.000 1.236 29 F CB -0.760 38.059 39.000 -0.303 0.000 0.984 29 F HN 0.549 nan 8.300 nan 0.000 0.488 30 T N -1.709 112.775 114.554 -0.117 0.000 2.897 30 T HA -0.190 4.161 4.350 0.001 0.000 0.271 30 T C 1.552 175.909 174.700 -0.572 0.000 1.084 30 T CA 1.426 63.278 62.100 -0.415 0.000 1.123 30 T CB -0.514 68.150 68.868 -0.340 0.000 0.865 30 T HN 0.237 nan 8.240 nan 0.000 0.496 31 N N 0.270 118.877 118.700 -0.155 0.000 2.412 31 N HA 0.219 4.959 4.740 0.001 0.000 0.184 31 N C -0.703 174.833 175.510 0.043 0.000 1.101 31 N CA 0.180 53.196 53.050 -0.057 0.000 0.881 31 N CB 0.097 38.589 38.487 0.008 0.000 0.969 31 N HN 0.529 nan 8.380 nan 0.000 0.459 32 Y N -1.662 118.791 120.300 0.256 0.000 2.638 32 Y HA 0.623 5.173 4.550 0.001 0.000 0.339 32 Y C 0.737 176.673 175.900 0.060 0.000 1.084 32 Y CA -1.353 56.856 58.100 0.182 0.000 1.068 32 Y CB 1.232 39.724 38.460 0.053 0.000 1.294 32 Y HN -0.221 nan 8.280 nan 0.000 0.480 33 G N 0.006 108.872 108.800 0.111 0.000 2.441 33 G HA2 0.490 4.451 3.960 0.001 0.000 0.334 33 G HA3 0.490 4.451 3.960 0.001 0.000 0.334 33 G C -1.651 173.284 174.900 0.058 0.000 1.161 33 G CA -0.725 44.512 45.100 0.229 0.000 0.935 33 G HN 0.558 nan 8.290 nan 0.000 0.488 34 V N 1.598 121.536 119.914 0.040 0.000 2.328 34 V HA 0.395 4.516 4.120 0.001 0.000 0.278 34 V C -0.462 175.503 176.094 -0.215 0.000 1.021 34 V CA -1.130 61.064 62.300 -0.176 0.000 0.838 34 V CB 0.360 32.104 31.823 -0.132 0.000 0.999 34 V HN 0.659 nan 8.190 nan 0.000 0.447 35 N N 6.178 124.592 118.700 -0.477 0.000 2.434 35 N HA 0.300 5.040 4.740 0.001 0.000 0.272 35 N C -1.261 173.733 175.510 -0.860 0.000 1.040 35 N CA -0.249 52.449 53.050 -0.586 0.000 0.956 35 N CB 1.339 39.364 38.487 -0.769 0.000 1.108 35 N HN 0.670 nan 8.380 nan 0.000 0.481 36 W N 1.666 122.558 121.300 -0.679 0.000 2.351 36 W HA 0.395 5.056 4.660 0.001 0.000 0.311 36 W C 0.001 176.274 176.519 -0.411 0.000 1.168 36 W CA -0.447 56.586 57.345 -0.519 0.000 1.200 36 W CB 0.877 29.956 29.460 -0.634 0.000 1.221 36 W HN 0.044 nan 8.180 nan 0.000 0.519 37 V N 3.435 123.335 119.914 -0.023 0.000 2.769 37 V HA 0.466 4.586 4.120 0.001 0.000 0.312 37 V C -0.339 175.939 176.094 0.305 0.000 1.061 37 V CA -1.606 60.775 62.300 0.135 0.000 0.931 37 V CB 1.801 33.742 31.823 0.197 0.000 1.010 37 V HN 0.407 nan 8.190 nan 0.000 0.433 38 K N 2.397 122.951 120.400 0.256 0.000 2.259 38 K HA 0.608 4.928 4.320 0.001 0.000 0.252 38 K C -0.862 175.841 176.600 0.171 0.000 0.936 38 K CA -0.550 55.862 56.287 0.208 0.000 0.810 38 K CB 1.831 34.419 32.500 0.148 0.000 1.143 38 K HN 0.837 nan 8.250 nan 0.000 0.427 39 E N 3.047 123.314 120.200 0.111 0.000 2.235 39 E HA 0.404 4.755 4.350 0.001 0.000 0.252 39 E C -1.567 175.063 176.600 0.048 0.000 0.886 39 E CA -0.691 55.783 56.400 0.122 0.000 0.767 39 E CB 1.449 31.295 29.700 0.242 0.000 1.205 39 E HN 0.688 nan 8.360 nan 0.000 0.421 40 A N 4.918 127.778 122.820 0.067 0.000 2.279 40 A HA 0.566 4.886 4.320 0.001 0.000 0.303 40 A C -2.233 175.387 177.584 0.060 0.000 1.108 40 A CA -1.630 50.444 52.037 0.061 0.000 0.830 40 A CB 0.230 19.288 19.000 0.097 0.000 1.106 40 A HN 0.607 nan 8.150 nan 0.000 0.493 41 P HA -0.014 nan 4.420 nan 0.000 0.253 41 P C 0.815 178.148 177.300 0.054 0.000 1.170 41 P CA 1.648 64.781 63.100 0.056 0.000 0.806 41 P CB -0.354 31.381 31.700 0.059 0.000 0.775 42 G N 2.623 111.453 108.800 0.049 0.000 2.422 42 G HA2 -0.298 3.663 3.960 0.001 0.000 0.301 42 G HA3 -0.298 3.663 3.960 0.001 0.000 0.301 42 G C 0.216 175.144 174.900 0.047 0.000 0.981 42 G CA 0.679 45.806 45.100 0.044 0.000 0.994 42 G HN 0.510 nan 8.290 nan 0.000 0.514 43 K N -0.948 119.487 120.400 0.058 0.000 2.270 43 K HA 0.641 4.961 4.320 0.001 0.000 0.248 43 K C 0.386 177.029 176.600 0.072 0.000 1.076 43 K CA -0.887 55.440 56.287 0.067 0.000 0.957 43 K CB 0.589 33.139 32.500 0.083 0.000 1.400 43 K HN 0.114 nan 8.250 nan 0.000 0.573 44 E N 0.848 121.102 120.200 0.089 0.000 2.338 44 E HA 0.138 4.489 4.350 0.001 0.000 0.272 44 E C -1.069 175.605 176.600 0.122 0.000 1.029 44 E CA -0.229 56.230 56.400 0.099 0.000 0.872 44 E CB 0.502 30.269 29.700 0.111 0.000 1.015 44 E HN 0.283 nan 8.360 nan 0.000 0.417 45 L N 5.206 126.491 121.223 0.104 0.000 2.623 45 L HA 0.138 4.479 4.340 0.001 0.000 0.281 45 L C -0.484 176.498 176.870 0.186 0.000 1.150 45 L CA 0.685 55.598 54.840 0.121 0.000 0.965 45 L CB -0.269 41.828 42.059 0.063 0.000 1.303 45 L HN 0.255 nan 8.230 nan 0.000 0.467 46 K N 4.376 124.917 120.400 0.235 0.000 2.207 46 K HA 0.174 4.495 4.320 0.001 0.000 0.255 46 K C -1.375 175.463 176.600 0.396 0.000 0.941 46 K CA -0.655 55.817 56.287 0.308 0.000 0.825 46 K CB 1.198 33.895 32.500 0.328 0.000 1.119 46 K HN 0.606 nan 8.250 nan 0.000 0.430 47 W N 5.050 126.488 121.300 0.229 0.000 2.315 47 W HA 0.153 4.813 4.660 0.000 0.000 0.316 47 W C 0.836 177.513 176.519 0.263 0.000 1.211 47 W CA -0.194 57.291 57.345 0.233 0.000 1.201 47 W CB 0.744 30.348 29.460 0.240 0.000 1.184 47 W HN 0.642 nan 8.180 nan 0.000 0.544 48 M N 3.364 122.979 119.600 0.025 0.000 2.473 48 M HA 0.325 4.806 4.480 0.001 0.000 0.230 48 M C 1.198 177.588 176.300 0.151 0.000 1.226 48 M CA 1.265 56.567 55.300 0.002 0.000 1.235 48 M CB -0.413 32.064 32.600 -0.205 0.000 1.162 48 M HN 0.586 nan 8.290 nan 0.000 0.486 49 G N -1.673 107.141 108.800 0.024 0.000 3.253 49 G HA2 0.427 4.387 3.960 0.001 0.000 0.175 49 G HA3 0.427 4.387 3.960 0.001 0.000 0.175 49 G C -2.303 172.467 174.900 -0.217 0.000 1.098 49 G CA -0.174 45.058 45.100 0.221 0.000 0.790 49 G HN 0.467 nan 8.290 nan 0.000 0.648 50 W N -0.746 120.644 121.300 0.150 0.000 3.524 50 W HA 0.607 5.268 4.660 0.000 0.000 0.287 50 W C -2.455 174.180 176.519 0.194 0.000 1.247 50 W CA -1.419 55.952 57.345 0.044 0.000 1.197 50 W CB 0.330 29.890 29.460 0.168 0.000 1.323 50 W HN 0.735 nan 8.180 nan 0.000 0.567 51 I N 5.078 125.726 120.570 0.129 0.000 3.457 51 I HA 0.647 4.818 4.170 0.001 0.000 0.307 51 I C -0.423 175.513 176.117 -0.302 0.000 1.138 51 I CA -0.876 60.340 61.300 -0.141 0.000 0.974 51 I CB 1.948 40.029 38.000 0.134 0.000 1.324 51 I HN 0.340 nan 8.210 nan 0.000 0.485 52 I N 1.227 121.731 120.570 -0.110 0.000 5.157 52 I HA 0.082 4.253 4.170 0.001 0.000 0.350 52 I C 1.062 177.120 176.117 -0.098 0.000 1.233 52 I CA 0.415 61.604 61.300 -0.187 0.000 1.476 52 I CB -1.198 36.522 38.000 -0.468 0.000 1.619 52 I HN 0.576 nan 8.210 nan 0.000 0.557 53 Y N 2.818 123.119 120.300 0.001 0.000 2.574 53 Y HA -0.123 4.427 4.550 0.001 0.000 0.294 53 Y C 2.630 178.521 175.900 -0.015 0.000 1.142 53 Y CA 1.890 59.987 58.100 -0.005 0.000 1.314 53 Y CB -0.355 38.095 38.460 -0.018 0.000 0.991 53 Y HN 0.405 nan 8.280 nan 0.000 0.555 54 T N -6.512 108.104 114.554 0.103 0.000 3.125 54 T HA 0.384 4.735 4.350 0.001 0.000 0.252 54 T C 1.658 176.364 174.700 0.009 0.000 0.981 54 T CA 0.509 62.634 62.100 0.042 0.000 1.069 54 T CB 0.063 68.933 68.868 0.002 0.000 1.091 54 T HN 0.217 nan 8.240 nan 0.000 0.460 55 G N 1.269 110.054 108.800 -0.025 0.000 2.142 55 G HA2 -0.117 3.843 3.960 0.001 0.000 0.225 55 G HA3 -0.117 3.843 3.960 0.001 0.000 0.225 55 G C -0.328 174.539 174.900 -0.056 0.000 1.015 55 G CA 0.142 45.230 45.100 -0.020 0.000 0.716 55 G HN 0.842 nan 8.290 nan 0.000 0.508 56 E N 0.754 120.877 120.200 -0.128 0.000 2.202 56 E HA 0.749 5.099 4.350 0.001 0.000 0.272 56 E C -2.342 174.099 176.600 -0.265 0.000 0.951 56 E CA -2.156 54.148 56.400 -0.160 0.000 0.813 56 E CB 2.381 31.991 29.700 -0.150 0.000 1.151 56 E HN 0.164 nan 8.360 nan 0.000 0.398 57 P HA 0.388 nan 4.420 nan 0.000 0.295 57 P C -1.050 175.934 177.300 -0.527 0.000 1.319 57 P CA -0.652 62.200 63.100 -0.413 0.000 0.940 57 P CB 1.901 33.306 31.700 -0.492 0.000 1.192 58 T N 1.895 116.220 114.554 -0.380 0.000 2.885 58 T HA 0.571 4.921 4.350 0.001 0.000 0.285 58 T C -1.025 173.561 174.700 -0.189 0.000 1.019 58 T CA 0.036 62.033 62.100 -0.172 0.000 1.010 58 T CB 0.491 69.522 68.868 0.272 0.000 1.022 58 T HN 0.187 nan 8.240 nan 0.000 0.466 59 Y N 0.337 120.744 120.300 0.179 0.000 2.499 59 Y HA 0.593 5.143 4.550 0.001 0.000 0.347 59 Y C 0.259 176.335 175.900 0.292 0.000 0.987 59 Y CA -1.249 56.948 58.100 0.161 0.000 1.044 59 Y CB 1.153 39.623 38.460 0.017 0.000 1.245 59 Y HN 0.396 nan 8.280 nan 0.000 0.461 60 V N 2.405 122.661 119.914 0.570 0.000 3.185 60 V HA 0.061 4.181 4.120 0.001 0.000 0.305 60 V C 0.418 176.694 176.094 0.304 0.000 1.090 60 V CA 0.063 62.638 62.300 0.457 0.000 1.107 60 V CB 1.020 33.174 31.823 0.551 0.000 1.061 60 V HN 0.886 nan 8.190 nan 0.000 0.480 61 D N 1.166 121.673 120.400 0.178 0.000 2.219 61 D HA -0.095 4.545 4.640 0.001 0.000 0.205 61 D C 1.635 177.933 176.300 -0.004 0.000 0.970 61 D CA 1.242 55.299 54.000 0.095 0.000 0.851 61 D CB -0.085 40.749 40.800 0.057 0.000 0.943 61 D HN 0.669 nan 8.370 nan 0.000 0.488 62 D N -0.207 120.119 120.400 -0.123 0.000 2.117 62 D HA -0.103 4.538 4.640 0.001 0.000 0.197 62 D C 1.207 177.220 176.300 -0.478 0.000 0.987 62 D CA 0.824 54.573 54.000 -0.419 0.000 0.829 62 D CB -0.046 40.236 40.800 -0.863 0.000 0.961 62 D HN 0.280 nan 8.370 nan 0.000 0.460 63 F N 0.699 120.543 119.950 -0.175 0.000 2.727 63 F HA 0.099 4.627 4.527 0.002 0.000 0.302 63 F C 0.728 176.417 175.800 -0.185 0.000 1.097 63 F CA -0.533 57.243 58.000 -0.374 0.000 1.330 63 F CB -0.090 38.408 39.000 -0.837 0.000 1.084 63 F HN -0.269 nan 8.300 nan 0.000 0.578 64 K N 0.946 121.293 120.400 -0.088 0.000 2.447 64 K HA 0.408 4.728 4.320 0.001 0.000 0.281 64 K C 1.132 177.616 176.600 -0.193 0.000 1.031 64 K CA 0.944 57.080 56.287 -0.251 0.000 1.019 64 K CB 0.313 32.828 32.500 0.026 0.000 0.918 64 K HN 0.305 nan 8.250 nan 0.000 0.476 65 G N 3.868 112.441 108.800 -0.379 0.000 3.329 65 G HA2 -0.434 3.527 3.960 0.001 0.000 0.220 65 G HA3 -0.434 3.527 3.960 0.001 0.000 0.220 65 G C 1.327 176.146 174.900 -0.136 0.000 1.358 65 G CA 0.389 45.392 45.100 -0.163 0.000 0.856 65 G HN 0.686 nan 8.290 nan 0.000 0.551 66 R N 0.180 120.645 120.500 -0.058 0.000 2.120 66 R HA 0.185 4.525 4.340 0.001 0.000 0.234 66 R C 0.337 176.449 176.300 -0.314 0.000 1.123 66 R CA 0.889 56.909 56.100 -0.134 0.000 0.975 66 R CB -0.228 30.013 30.300 -0.099 0.000 0.866 66 R HN 0.329 nan 8.270 nan 0.000 0.446 67 F N 0.062 119.869 119.950 -0.239 0.000 2.410 67 F HA 0.441 4.968 4.527 0.000 0.000 0.349 67 F C 0.020 175.559 175.800 -0.435 0.000 1.117 67 F CA -0.893 56.943 58.000 -0.274 0.000 1.104 67 F CB 1.843 40.711 39.000 -0.219 0.000 1.122 67 F HN -0.070 nan 8.300 nan 0.000 0.483 68 A N 5.026 127.780 122.820 -0.109 0.000 2.360 68 A HA 0.669 4.989 4.320 0.001 0.000 0.309 68 A C -1.037 176.658 177.584 0.186 0.000 1.311 68 A CA -0.516 51.501 52.037 -0.033 0.000 0.805 68 A CB -0.187 18.795 19.000 -0.031 0.000 1.144 68 A HN 0.445 nan 8.150 nan 0.000 0.486 69 F N 1.229 121.235 119.950 0.093 0.000 2.410 69 F HA 0.726 5.254 4.527 0.001 0.000 0.334 69 F C 1.124 176.976 175.800 0.087 0.000 1.134 69 F CA -0.644 57.365 58.000 0.016 0.000 1.227 69 F CB 1.357 40.385 39.000 0.046 0.000 1.194 69 F HN 0.562 nan 8.300 nan 0.000 0.571 70 S N 1.467 117.373 115.700 0.345 0.000 2.672 70 S HA 0.840 5.310 4.470 0.001 0.000 0.271 70 S C -2.153 172.715 174.600 0.446 0.000 1.171 70 S CA -0.557 57.831 58.200 0.313 0.000 0.817 70 S CB 1.469 64.802 63.200 0.221 0.000 1.150 70 S HN 0.581 nan 8.310 nan 0.000 0.478 71 L N 1.160 122.637 121.223 0.423 0.000 2.556 71 L HA 0.759 5.100 4.340 0.001 0.000 0.257 71 L C -1.620 175.459 176.870 0.349 0.000 0.955 71 L CA 0.050 55.121 54.840 0.386 0.000 0.850 71 L CB 2.131 44.346 42.059 0.259 0.000 1.398 71 L HN 0.900 nan 8.230 nan 0.000 0.412 72 E N 0.799 121.191 120.200 0.320 0.000 3.544 72 E HA 0.203 4.553 4.350 0.001 0.000 0.264 72 E C 0.503 177.167 176.600 0.107 0.000 1.225 72 E CA 0.278 56.798 56.400 0.200 0.000 1.045 72 E CB 0.913 30.749 29.700 0.226 0.000 1.338 72 E HN 0.690 nan 8.360 nan 0.000 0.395 73 T N -0.365 114.285 114.554 0.160 0.000 2.718 73 T HA -0.230 4.120 4.350 0.001 0.000 0.266 73 T C 1.536 176.244 174.700 0.014 0.000 1.033 73 T CA 2.236 64.432 62.100 0.160 0.000 1.151 73 T CB -0.105 68.895 68.868 0.220 0.000 0.853 73 T HN 0.395 nan 8.240 nan 0.000 0.466 74 S N -0.581 115.126 115.700 0.012 0.000 2.701 74 S HA 0.526 4.997 4.470 0.001 0.000 0.220 74 S C 1.393 175.962 174.600 -0.052 0.000 0.954 74 S CA 0.336 58.527 58.200 -0.015 0.000 0.936 74 S CB 0.221 63.426 63.200 0.007 0.000 0.777 74 S HN 0.563 nan 8.310 nan 0.000 0.518 75 A N 0.286 123.053 122.820 -0.089 0.000 2.427 75 A HA 0.644 4.965 4.320 0.001 0.000 0.225 75 A C 1.191 178.618 177.584 -0.261 0.000 1.257 75 A CA 0.306 52.274 52.037 -0.115 0.000 0.985 75 A CB -0.099 18.878 19.000 -0.039 0.000 1.136 75 A HN 0.590 nan 8.150 nan 0.000 0.538 76 S N -0.307 115.127 115.700 -0.445 0.000 3.146 76 S HA -0.155 4.315 4.470 0.001 0.000 0.285 76 S C 0.478 174.455 174.600 -1.038 0.000 1.293 76 S CA 1.373 58.941 58.200 -1.053 0.000 1.137 76 S CB -1.984 60.751 63.200 -0.775 0.000 1.357 76 S HN 0.764 nan 8.310 nan 0.000 0.678 77 T N 1.807 116.078 114.554 -0.471 0.000 2.837 77 T HA 0.706 5.056 4.350 0.001 0.000 0.285 77 T C 0.281 174.762 174.700 -0.365 0.000 0.984 77 T CA 0.185 62.070 62.100 -0.357 0.000 1.049 77 T CB 1.707 70.447 68.868 -0.212 0.000 0.947 77 T HN 0.519 nan 8.240 nan 0.000 0.472 78 A N 2.531 125.149 122.820 -0.338 0.000 2.269 78 A HA 0.834 5.155 4.320 0.001 0.000 0.319 78 A C -1.452 175.764 177.584 -0.613 0.000 1.110 78 A CA -0.603 51.312 52.037 -0.203 0.000 0.847 78 A CB 0.592 19.736 19.000 0.240 0.000 1.161 78 A HN 0.795 nan 8.150 nan 0.000 0.497 79 Y N -0.905 119.508 120.300 0.188 0.000 2.504 79 Y HA 0.607 5.158 4.550 0.001 0.000 0.344 79 Y C -0.504 175.157 175.900 -0.400 0.000 1.023 79 Y CA -0.583 57.489 58.100 -0.047 0.000 1.020 79 Y CB 2.160 40.618 38.460 -0.003 0.000 1.282 79 Y HN 0.659 nan 8.280 nan 0.000 0.454 80 L N 2.478 123.456 121.223 -0.409 0.000 2.408 80 L HA 0.606 4.946 4.340 0.001 0.000 0.268 80 L C -1.017 175.734 176.870 -0.199 0.000 0.986 80 L CA -0.475 54.067 54.840 -0.497 0.000 0.820 80 L CB 2.186 43.637 42.059 -1.014 0.000 1.303 80 L HN 0.770 nan 8.230 nan 0.000 0.411 81 E N 4.503 124.633 120.200 -0.117 0.000 2.320 81 E HA 0.760 5.111 4.350 0.001 0.000 0.264 81 E C -1.685 174.787 176.600 -0.213 0.000 0.923 81 E CA -0.763 55.557 56.400 -0.133 0.000 0.796 81 E CB 2.434 32.074 29.700 -0.101 0.000 1.262 81 E HN 0.508 nan 8.360 nan 0.000 0.428 82 L N -0.602 120.582 121.223 -0.066 0.000 2.982 82 L HA 0.421 4.762 4.340 0.001 0.000 0.262 82 L C -0.930 175.953 176.870 0.021 0.000 0.932 82 L CA -1.078 53.744 54.840 -0.029 0.000 1.058 82 L CB 0.554 42.611 42.059 -0.004 0.000 1.665 82 L HN 0.476 nan 8.230 nan 0.000 0.499 83 K N 1.700 122.128 120.400 0.046 0.000 2.188 83 K HA 0.128 4.448 4.320 0.001 0.000 0.246 83 K C 0.656 177.306 176.600 0.084 0.000 1.026 83 K CA 0.219 56.546 56.287 0.066 0.000 0.871 83 K CB 0.715 33.272 32.500 0.094 0.000 1.042 83 K HN 0.586 nan 8.250 nan 0.000 0.509 84 N N 0.980 119.725 118.700 0.075 0.000 2.270 84 N HA -0.130 4.611 4.740 0.001 0.000 0.181 84 N C 1.152 176.726 175.510 0.107 0.000 1.016 84 N CA 0.838 53.936 53.050 0.081 0.000 0.870 84 N CB 0.092 38.613 38.487 0.058 0.000 0.979 84 N HN 0.490 nan 8.380 nan 0.000 0.431 85 E N 0.486 120.755 120.200 0.115 0.000 2.516 85 E HA -0.039 4.312 4.350 0.001 0.000 0.199 85 E C -0.401 176.316 176.600 0.196 0.000 1.069 85 E CA 0.404 56.885 56.400 0.135 0.000 0.876 85 E CB 0.051 29.825 29.700 0.124 0.000 0.843 85 E HN 0.194 nan 8.360 nan 0.000 0.530 86 D N 0.592 121.125 120.400 0.221 0.000 3.134 86 D HA 0.061 4.702 4.640 0.001 0.000 0.248 86 D C -0.779 175.687 176.300 0.277 0.000 1.273 86 D CA 0.287 54.475 54.000 0.313 0.000 0.904 86 D CB 0.487 41.465 40.800 0.297 0.000 1.089 86 D HN -0.061 nan 8.370 nan 0.000 0.478 87 T N 0.516 115.192 114.554 0.204 0.000 2.892 87 T HA 0.655 5.006 4.350 0.001 0.000 0.311 87 T C -0.202 174.540 174.700 0.071 0.000 1.033 87 T CA -0.490 61.696 62.100 0.145 0.000 0.991 87 T CB 1.709 70.655 68.868 0.130 0.000 0.981 87 T HN 0.212 nan 8.240 nan 0.000 0.457 88 A N 2.814 125.613 122.820 -0.035 0.000 2.806 88 A HA 0.892 5.212 4.320 0.001 0.000 0.310 88 A C -0.931 176.485 177.584 -0.279 0.000 1.169 88 A CA -0.776 51.159 52.037 -0.169 0.000 0.621 88 A CB 1.014 19.840 19.000 -0.289 0.000 1.412 88 A HN 0.493 nan 8.150 nan 0.000 0.576 89 T N 0.505 114.866 114.554 -0.322 0.000 2.841 89 T HA 0.648 4.998 4.350 0.001 0.000 0.283 89 T C -1.868 172.603 174.700 -0.383 0.000 1.000 89 T CA 0.160 62.085 62.100 -0.291 0.000 0.977 89 T CB 0.555 69.331 68.868 -0.155 0.000 0.979 89 T HN 0.344 nan 8.240 nan 0.000 0.446 90 Y N 2.337 122.661 120.300 0.040 0.000 2.335 90 Y HA 0.651 5.201 4.550 0.001 0.000 0.338 90 Y C -0.489 175.462 175.900 0.085 0.000 0.977 90 Y CA -1.224 56.978 58.100 0.169 0.000 1.114 90 Y CB 0.906 39.486 38.460 0.201 0.000 1.182 90 Y HN 0.506 nan 8.280 nan 0.000 0.463 91 F N 1.934 122.023 119.950 0.231 0.000 2.522 91 F HA 0.653 5.180 4.527 0.000 0.000 0.324 91 F C -0.150 175.499 175.800 -0.252 0.000 1.077 91 F CA -1.530 56.515 58.000 0.075 0.000 0.944 91 F CB 1.313 40.456 39.000 0.239 0.000 1.175 91 F HN 0.504 nan 8.300 nan 0.000 0.468 92 c N -0.205 118.187 118.600 -0.345 0.000 2.417 92 c HA 0.934 5.505 4.570 0.001 0.000 0.324 92 c C -0.394 173.290 174.090 -0.678 0.000 1.240 92 c CA -0.717 55.061 56.329 -0.919 0.000 1.632 92 c CB 0.470 42.132 42.510 -1.414 0.000 2.241 92 c HN 0.882 nan 8.230 nan 0.000 0.499 93 T N 0.797 114.797 114.554 -0.924 0.000 2.841 93 T HA 0.494 4.845 4.350 0.001 0.000 0.283 93 T C -0.348 173.897 174.700 -0.757 0.000 1.000 93 T CA -0.525 60.965 62.100 -1.018 0.000 0.977 93 T CB 1.150 68.980 68.868 -1.730 0.000 0.979 93 T HN 0.925 nan 8.240 nan 0.000 0.446 94 R N 1.835 121.991 120.500 -0.573 0.000 2.343 94 R HA 0.437 4.778 4.340 0.001 0.000 0.326 94 R C 0.302 176.383 176.300 -0.364 0.000 1.055 94 R CA -0.155 55.667 56.100 -0.464 0.000 0.961 94 R CB -0.344 29.545 30.300 -0.685 0.000 0.978 94 R HN 0.884 nan 8.270 nan 0.000 0.443 95 G N 2.969 111.626 108.800 -0.238 0.000 2.356 95 G HA2 0.157 4.118 3.960 0.001 0.000 0.322 95 G HA3 0.157 4.118 3.960 0.001 0.000 0.322 95 G C -1.234 173.663 174.900 -0.005 0.000 1.125 95 G CA -0.650 44.418 45.100 -0.054 0.000 0.885 95 G HN 0.753 nan 8.290 nan 0.000 0.467 96 D N 0.278 120.712 120.400 0.056 0.000 2.210 96 D HA 0.345 4.985 4.640 0.001 0.000 0.249 96 D C 0.265 176.485 176.300 -0.134 0.000 1.062 96 D CA -0.554 53.490 54.000 0.073 0.000 0.891 96 D CB 1.067 41.980 40.800 0.188 0.000 1.186 96 D HN 0.388 nan 8.370 nan 0.000 0.432 97 Y N 1.748 122.038 120.300 -0.016 0.000 2.490 97 Y HA 0.028 4.579 4.550 0.001 0.000 0.285 97 Y C 1.716 177.602 175.900 -0.024 0.000 1.117 97 Y CA 0.015 58.103 58.100 -0.021 0.000 1.262 97 Y CB 0.022 38.483 38.460 0.002 0.000 1.043 97 Y HN 0.266 nan 8.280 nan 0.000 0.553 98 V N 0.183 120.171 119.914 0.124 0.000 2.300 98 V HA -0.155 3.965 4.120 0.001 0.000 0.233 98 V C 1.247 177.358 176.094 0.029 0.000 1.052 98 V CA 2.005 64.346 62.300 0.067 0.000 1.026 98 V CB -0.695 31.161 31.823 0.054 0.000 0.661 98 V HN 0.241 nan 8.190 nan 0.000 0.470 99 N N -0.784 117.926 118.700 0.017 0.000 2.335 99 N HA 0.140 4.881 4.740 0.001 0.000 0.197 99 N C -0.088 175.394 175.510 -0.048 0.000 1.045 99 N CA 0.529 53.572 53.050 -0.012 0.000 0.928 99 N CB -0.106 38.378 38.487 -0.005 0.000 1.118 99 N HN 0.294 nan 8.380 nan 0.000 0.471 100 F N 1.793 121.690 119.950 -0.088 0.000 2.308 100 F HA 0.265 4.793 4.527 0.000 0.000 0.370 100 F C 0.309 176.044 175.800 -0.109 0.000 1.100 100 F CA -1.963 55.904 58.000 -0.223 0.000 1.108 100 F CB 0.737 39.493 39.000 -0.406 0.000 1.293 100 F HN 0.194 nan 8.300 nan 0.000 0.478 101 D N 0.517 120.931 120.400 0.022 0.000 2.417 101 D HA 0.107 4.748 4.640 0.001 0.000 0.207 101 D C -0.093 176.225 176.300 0.031 0.000 1.075 101 D CA 0.420 54.450 54.000 0.049 0.000 0.851 101 D CB 0.495 41.288 40.800 -0.013 0.000 0.976 101 D HN 0.130 nan 8.370 nan 0.000 0.505 102 V N 1.236 121.086 119.914 -0.105 0.000 2.525 102 V HA 0.391 4.512 4.120 0.001 0.000 0.299 102 V C -1.405 174.642 176.094 -0.079 0.000 1.034 102 V CA -0.821 61.442 62.300 -0.062 0.000 0.863 102 V CB 1.605 33.288 31.823 -0.233 0.000 0.999 102 V HN 0.025 nan 8.190 nan 0.000 0.423 103 W N 2.344 123.589 121.300 -0.091 0.000 2.706 103 W HA 0.795 5.455 4.660 0.001 0.000 0.346 103 W C 0.523 177.038 176.519 -0.005 0.000 1.071 103 W CA -0.752 56.562 57.345 -0.052 0.000 1.206 103 W CB 1.804 31.274 29.460 0.015 0.000 1.413 103 W HN 0.699 nan 8.180 nan 0.000 0.542 104 G N 0.173 109.113 108.800 0.233 0.000 2.441 104 G HA2 0.501 4.462 3.960 0.001 0.000 0.334 104 G HA3 0.501 4.462 3.960 0.001 0.000 0.334 104 G C 0.705 175.685 174.900 0.133 0.000 1.161 104 G CA -0.268 44.902 45.100 0.117 0.000 0.935 104 G HN 0.763 nan 8.290 nan 0.000 0.488 105 A N -0.066 122.775 122.820 0.035 0.000 2.054 105 A HA 0.346 4.667 4.320 0.001 0.000 0.223 105 A C 1.684 179.112 177.584 -0.259 0.000 1.169 105 A CA 2.268 54.282 52.037 -0.040 0.000 0.655 105 A CB -0.922 18.054 19.000 -0.041 0.000 0.812 105 A HN 2.710 nan 8.150 nan 0.000 0.462 106 G N -3.942 104.638 108.800 -0.368 0.000 2.697 106 G HA2 0.240 4.201 3.960 0.001 0.000 0.686 106 G HA3 0.240 4.201 3.960 0.001 0.000 0.686 106 G C -0.544 174.197 174.900 -0.266 0.000 1.179 106 G CA -0.330 44.394 45.100 -0.626 0.000 0.765 106 G HN 0.784 nan 8.290 nan 0.000 0.649 107 T N 1.817 116.280 114.554 -0.151 0.000 2.812 107 T HA 0.659 5.009 4.350 0.001 0.000 0.282 107 T C 0.251 174.953 174.700 0.004 0.000 0.990 107 T CA -0.166 61.927 62.100 -0.012 0.000 0.960 107 T CB 1.599 70.525 68.868 0.096 0.000 0.948 107 T HN 0.726 nan 8.240 nan 0.000 0.438 108 T N 3.125 117.674 114.554 -0.008 0.000 2.771 108 T HA 0.464 4.814 4.350 0.001 0.000 0.291 108 T C -0.118 174.625 174.700 0.072 0.000 0.954 108 T CA -0.307 61.792 62.100 -0.002 0.000 1.045 108 T CB 0.781 69.640 68.868 -0.015 0.000 0.917 108 T HN 0.285 nan 8.240 nan 0.000 0.484 109 V N 4.189 124.174 119.914 0.118 0.000 2.417 109 V HA 0.413 4.533 4.120 0.001 0.000 0.291 109 V C 0.151 176.329 176.094 0.139 0.000 1.024 109 V CA -0.564 61.835 62.300 0.165 0.000 0.861 109 V CB 2.080 34.078 31.823 0.291 0.000 0.985 109 V HN 0.958 nan 8.190 nan 0.000 0.436 110 T N 5.142 119.776 114.554 0.133 0.000 2.788 110 T HA 0.460 4.810 4.350 0.001 0.000 0.296 110 T C -0.379 174.423 174.700 0.169 0.000 1.009 110 T CA -0.270 61.922 62.100 0.152 0.000 0.949 110 T CB 1.111 70.074 68.868 0.157 0.000 0.946 110 T HN 0.317 nan 8.240 nan 0.000 0.453 111 V N 3.427 123.436 119.914 0.160 0.000 2.347 111 V HA 0.761 4.881 4.120 0.001 0.000 0.280 111 V C 0.118 176.294 176.094 0.135 0.000 1.021 111 V CA -0.374 62.008 62.300 0.135 0.000 0.847 111 V CB 1.326 33.219 31.823 0.117 0.000 0.990 111 V HN 0.889 nan 8.190 nan 0.000 0.444 112 S N 2.642 118.418 115.700 0.127 0.000 2.543 112 S HA 0.345 4.815 4.470 0.001 0.000 0.274 112 S C 0.747 175.326 174.600 -0.035 0.000 1.149 112 S CA -0.162 58.079 58.200 0.070 0.000 0.866 112 S CB 2.206 65.512 63.200 0.177 0.000 1.111 112 S HN 0.632 nan 8.310 nan 0.000 0.457 113 S N 1.924 117.567 115.700 -0.096 0.000 2.453 113 S HA 0.207 4.678 4.470 0.001 0.000 0.231 113 S C 1.145 175.606 174.600 -0.231 0.000 1.005 113 S CA 0.595 58.721 58.200 -0.122 0.000 0.949 113 S CB -0.404 62.739 63.200 -0.094 0.000 0.774 113 S HN 1.017 nan 8.310 nan 0.000 0.510 114 A N 2.206 124.756 122.820 -0.450 0.000 2.475 114 A HA 0.319 4.639 4.320 0.001 0.000 0.239 114 A C 0.593 177.836 177.584 -0.568 0.000 1.087 114 A CA 0.282 51.923 52.037 -0.659 0.000 0.779 114 A CB 0.207 18.432 19.000 -1.292 0.000 1.036 114 A HN 0.106 nan 8.150 nan 0.000 0.506 115 K N -0.160 120.038 120.400 -0.335 0.000 2.221 115 K HA 0.450 4.770 4.320 0.001 0.000 0.243 115 K C -0.127 176.488 176.600 0.024 0.000 0.968 115 K CA -0.302 55.918 56.287 -0.111 0.000 0.846 115 K CB 1.709 34.179 32.500 -0.050 0.000 1.141 115 K HN 0.770 nan 8.250 nan 0.000 0.434 116 T N 0.719 115.380 114.554 0.180 0.000 2.870 116 T HA 0.220 4.571 4.350 0.001 0.000 0.300 116 T C -0.278 174.558 174.700 0.227 0.000 0.989 116 T CA 0.033 62.329 62.100 0.327 0.000 1.139 116 T CB -0.106 68.939 68.868 0.294 0.000 0.920 116 T HN 0.620 nan 8.240 nan 0.000 0.537 117 T N 4.153 118.865 114.554 0.262 0.000 2.876 117 T HA 0.695 5.045 4.350 0.001 0.000 0.289 117 T C -2.975 171.811 174.700 0.145 0.000 1.014 117 T CA -1.957 60.240 62.100 0.162 0.000 0.986 117 T CB 1.965 70.901 68.868 0.113 0.000 1.021 117 T HN 0.480 nan 8.240 nan 0.000 0.458 118 P HA 0.374 nan 4.420 nan 0.000 0.274 118 P C -2.676 174.595 177.300 -0.050 0.000 1.237 118 P CA -1.307 61.823 63.100 0.049 0.000 0.793 118 P CB -0.053 31.692 31.700 0.076 0.000 0.977 119 P HA 0.217 nan 4.420 nan 0.000 0.281 119 P C -0.624 176.598 177.300 -0.129 0.000 1.281 119 P CA -0.584 62.463 63.100 -0.089 0.000 0.811 119 P CB 0.511 32.133 31.700 -0.130 0.000 1.154 120 S N -0.082 115.493 115.700 -0.209 0.000 2.466 120 S HA 0.283 4.753 4.470 0.001 0.000 0.313 120 S C 0.017 174.262 174.600 -0.591 0.000 1.078 120 S CA -0.589 57.354 58.200 -0.428 0.000 1.115 120 S CB -0.300 62.554 63.200 -0.578 0.000 1.006 120 S HN 0.145 nan 8.310 nan 0.000 0.487 121 V N 5.034 124.737 119.914 -0.352 0.000 2.470 121 V HA 0.237 4.358 4.120 0.001 0.000 0.276 121 V C -0.704 175.274 176.094 -0.194 0.000 1.040 121 V CA -0.089 62.061 62.300 -0.250 0.000 1.008 121 V CB -0.305 31.427 31.823 -0.151 0.000 0.990 121 V HN 0.630 nan 8.190 nan 0.000 0.477 122 Y N 6.264 126.576 120.300 0.021 0.000 2.429 122 Y HA 0.584 5.135 4.550 0.001 0.000 0.342 122 Y C -2.206 173.718 175.900 0.041 0.000 1.004 122 Y CA -3.286 54.832 58.100 0.030 0.000 1.075 122 Y CB 2.101 40.585 38.460 0.039 0.000 1.214 122 Y HN 0.414 nan 8.280 nan 0.000 0.455 123 P HA 0.376 nan 4.420 nan 0.000 0.300 123 P C -1.126 176.257 177.300 0.138 0.000 1.326 123 P CA -0.360 62.828 63.100 0.146 0.000 0.844 123 P CB 1.633 33.401 31.700 0.113 0.000 0.992 124 L N 2.817 124.128 121.223 0.146 0.000 2.301 124 L HA 0.644 4.985 4.340 0.001 0.000 0.278 124 L C 0.436 177.368 176.870 0.102 0.000 1.022 124 L CA -0.612 54.301 54.840 0.121 0.000 0.854 124 L CB 1.227 43.369 42.059 0.138 0.000 1.226 124 L HN 0.386 nan 8.230 nan 0.000 0.429 125 A N 5.589 128.454 122.820 0.075 0.000 2.337 125 A HA 0.910 5.230 4.320 0.001 0.000 0.331 125 A C -2.492 175.118 177.584 0.043 0.000 1.137 125 A CA -1.467 50.606 52.037 0.060 0.000 0.807 125 A CB 1.093 20.125 19.000 0.053 0.000 1.250 125 A HN 0.430 nan 8.150 nan 0.000 0.468 126 P HA 0.200 nan 4.420 nan 0.000 0.276 126 P C 0.323 177.635 177.300 0.020 0.000 1.235 126 P CA 0.251 63.367 63.100 0.025 0.000 0.772 126 P CB 0.988 32.700 31.700 0.019 0.000 0.871 127 G N 2.758 111.569 108.800 0.017 0.000 2.526 127 G HA2 0.026 3.986 3.960 0.001 0.000 0.293 127 G HA3 0.026 3.986 3.960 0.001 0.000 0.293 127 G C 0.579 175.484 174.900 0.010 0.000 0.882 127 G CA -0.322 44.785 45.100 0.012 0.000 1.656 127 G HN 0.498 nan 8.290 nan 0.000 0.474 128 S N 1.091 116.796 115.700 0.009 0.000 3.173 128 S HA 0.008 4.478 4.470 0.001 0.000 0.206 128 S C 1.383 175.986 174.600 0.006 0.000 0.495 128 S CA 0.344 58.549 58.200 0.008 0.000 1.867 128 S CB -0.737 62.467 63.200 0.007 0.000 0.964 128 S HN 1.028 nan 8.310 nan 0.000 0.485 129 A N 1.749 124.573 122.820 0.006 0.000 2.425 129 A HA 0.649 4.969 4.320 0.001 0.000 0.242 129 A C 0.738 178.323 177.584 0.003 0.000 1.077 129 A CA 0.069 52.108 52.037 0.004 0.000 0.781 129 A CB 0.256 19.258 19.000 0.004 0.000 1.020 129 A HN 0.858 nan 8.150 nan 0.000 0.494 134 T N -1.940 112.611 114.554 -0.005 0.000 2.897 134 T HA -0.110 4.240 4.350 0.001 0.000 0.271 134 T C 1.022 175.719 174.700 -0.005 0.000 1.084 134 T CA 1.859 63.957 62.100 -0.004 0.000 1.123 134 T CB -0.147 68.719 68.868 -0.004 0.000 0.865 134 T HN 0.599 nan 8.240 nan 0.000 0.496 135 N N -0.236 118.461 118.700 -0.007 0.000 2.666 135 N HA -0.020 4.721 4.740 0.001 0.000 0.369 135 N C 0.384 175.889 175.510 -0.009 0.000 0.609 135 N CA 0.575 53.621 53.050 -0.007 0.000 1.718 135 N CB 0.022 38.505 38.487 -0.007 0.000 1.155 135 N HN 0.230 nan 8.380 nan 0.000 1.821 136 S N -0.810 114.882 115.700 -0.012 0.000 3.004 136 S HA 0.450 4.921 4.470 0.001 0.000 0.244 136 S C -0.836 173.752 174.600 -0.020 0.000 0.870 136 S CA -0.587 57.605 58.200 -0.014 0.000 1.267 136 S CB 0.228 63.420 63.200 -0.013 0.000 1.208 136 S HN 0.148 nan 8.310 nan 0.000 0.624 137 M N 1.934 121.520 119.600 -0.023 0.000 2.591 137 M HA 0.708 5.188 4.480 0.001 0.000 0.306 137 M C -0.771 175.510 176.300 -0.032 0.000 1.190 137 M CA -1.265 54.016 55.300 -0.033 0.000 0.889 137 M CB 1.621 34.198 32.600 -0.038 0.000 1.728 137 M HN 0.082 nan 8.290 nan 0.000 0.458 138 V N -0.030 119.859 119.914 -0.042 0.000 2.864 138 V HA 0.879 5.000 4.120 0.001 0.000 0.314 138 V C -0.256 175.805 176.094 -0.055 0.000 1.073 138 V CA -0.648 61.630 62.300 -0.036 0.000 0.956 138 V CB 2.061 33.867 31.823 -0.028 0.000 1.023 138 V HN 0.888 nan 8.190 nan 0.000 0.435 139 T N 5.572 120.102 114.554 -0.040 0.000 2.881 139 T HA 0.728 5.078 4.350 0.001 0.000 0.291 139 T C -0.921 173.767 174.700 -0.020 0.000 0.990 139 T CA -0.436 61.634 62.100 -0.051 0.000 0.976 139 T CB 1.086 69.938 68.868 -0.025 0.000 0.970 139 T HN 0.540 nan 8.240 nan 0.000 0.438 140 L N 0.900 122.102 121.223 -0.035 0.000 2.327 140 L HA 1.067 5.407 4.340 0.001 0.000 0.258 140 L C 0.199 177.120 176.870 0.086 0.000 1.024 140 L CA -1.030 53.833 54.840 0.038 0.000 0.825 140 L CB 0.945 43.039 42.059 0.059 0.000 1.386 140 L HN 0.810 nan 8.230 nan 0.000 0.417 141 G N -1.126 107.797 108.800 0.205 0.000 2.749 141 G HA2 0.595 4.555 3.960 0.001 0.000 0.300 141 G HA3 0.595 4.555 3.960 0.001 0.000 0.300 141 G C -1.921 173.193 174.900 0.356 0.000 1.352 141 G CA -0.403 44.912 45.100 0.358 0.000 0.789 141 G HN 0.728 nan 8.290 nan 0.000 0.509 142 c N -0.813 117.983 118.600 0.326 0.000 2.614 142 c HA 0.776 5.346 4.570 0.001 0.000 0.320 142 c C -0.645 173.538 174.090 0.155 0.000 1.200 142 c CA -0.475 55.955 56.329 0.169 0.000 1.700 142 c CB 1.122 43.642 42.510 0.015 0.000 2.275 142 c HN 0.764 nan 8.230 nan 0.000 0.492 143 L N 3.906 125.216 121.223 0.144 0.000 2.366 143 L HA 0.608 4.949 4.340 0.001 0.000 0.266 143 L C -0.459 176.450 176.870 0.065 0.000 1.010 143 L CA 0.049 54.979 54.840 0.151 0.000 0.879 143 L CB 1.109 43.294 42.059 0.209 0.000 1.228 143 L HN 0.510 nan 8.230 nan 0.000 0.439 144 V N 6.251 126.189 119.914 0.039 0.000 2.356 144 V HA 0.421 4.541 4.120 0.001 0.000 0.258 144 V C -0.245 175.892 176.094 0.071 0.000 1.065 144 V CA -0.202 62.081 62.300 -0.029 0.000 0.935 144 V CB 0.481 32.262 31.823 -0.070 0.000 1.061 144 V HN 0.916 nan 8.190 nan 0.000 0.484 145 K N 5.698 126.089 120.400 -0.016 0.000 2.324 145 K HA 0.763 5.083 4.320 0.001 0.000 0.253 145 K C 0.185 176.810 176.600 0.041 0.000 0.932 145 K CA -0.021 56.299 56.287 0.056 0.000 0.799 145 K CB 1.767 34.309 32.500 0.070 0.000 1.154 145 K HN 1.295 nan 8.250 nan 0.000 0.425 146 G N 3.000 111.832 108.800 0.053 0.000 2.215 146 G HA2 -0.198 3.763 3.960 0.001 0.000 0.198 146 G HA3 -0.198 3.763 3.960 0.001 0.000 0.198 146 G C -0.958 173.978 174.900 0.060 0.000 1.047 146 G CA 0.272 45.387 45.100 0.025 0.000 0.747 146 G HN 0.731 nan 8.290 nan 0.000 0.495 147 Y N -1.618 118.698 120.300 0.025 0.000 2.457 147 Y HA 0.884 5.435 4.550 0.001 0.000 0.333 147 Y C -0.471 175.543 175.900 0.190 0.000 1.119 147 Y CA -3.018 55.051 58.100 -0.052 0.000 1.143 147 Y CB 1.474 39.726 38.460 -0.347 0.000 1.230 147 Y HN 0.308 nan 8.280 nan 0.000 0.469 148 F N 4.064 124.125 119.950 0.184 0.000 2.591 148 F HA 0.693 5.221 4.527 0.001 0.000 0.309 148 F C -2.891 173.138 175.800 0.381 0.000 1.098 148 F CA -2.463 55.708 58.000 0.284 0.000 0.937 148 F CB 2.622 41.744 39.000 0.204 0.000 1.250 148 F HN 0.436 nan 8.300 nan 0.000 0.447 149 P HA 0.180 nan 4.420 nan 0.000 0.281 149 P C -1.068 176.168 177.300 -0.108 0.000 1.281 149 P CA -0.353 62.393 63.100 -0.590 0.000 0.811 149 P CB 1.090 32.374 31.700 -0.693 0.000 1.154 150 E N 0.666 120.595 120.200 -0.452 0.000 2.437 150 E HA 0.095 4.445 4.350 0.001 0.000 0.263 150 E C -1.722 174.781 176.600 -0.162 0.000 1.030 150 E CA -0.479 55.755 56.400 -0.277 0.000 0.934 150 E CB -0.296 29.123 29.700 -0.468 0.000 0.943 150 E HN 0.426 nan 8.360 nan 0.000 0.444 151 P HA 0.324 nan 4.420 nan 0.000 0.288 151 P C -0.902 176.331 177.300 -0.111 0.000 1.300 151 P CA -0.632 62.406 63.100 -0.102 0.000 0.910 151 P CB 1.286 32.925 31.700 -0.101 0.000 1.256 152 V N -3.782 116.008 119.914 -0.206 0.000 3.046 152 V HA 0.851 4.972 4.120 0.001 0.000 0.316 152 V C -0.614 175.375 176.094 -0.175 0.000 1.104 152 V CA -0.577 61.567 62.300 -0.261 0.000 1.006 152 V CB 1.594 33.109 31.823 -0.514 0.000 1.058 152 V HN 0.527 nan 8.190 nan 0.000 0.440 153 T N 1.805 116.262 114.554 -0.161 0.000 2.881 153 T HA 0.713 5.063 4.350 0.001 0.000 0.291 153 T C -0.445 174.166 174.700 -0.148 0.000 0.990 153 T CA -0.254 61.771 62.100 -0.124 0.000 0.976 153 T CB 1.433 70.239 68.868 -0.103 0.000 0.970 153 T HN 0.728 nan 8.240 nan 0.000 0.438 163 S N -0.447 115.268 115.700 0.026 0.000 3.587 163 S HA -0.139 4.331 4.470 0.001 0.000 0.337 163 S C 1.264 175.874 174.600 0.017 0.000 1.119 163 S CA 1.691 59.894 58.200 0.004 0.000 0.976 163 S CB -1.478 61.722 63.200 0.000 0.000 0.922 163 S HN 1.133 nan 8.310 nan 0.000 0.503 164 G N -0.873 107.952 108.800 0.042 0.000 2.201 164 G HA2 -0.249 3.711 3.960 0.001 0.000 0.212 164 G HA3 -0.249 3.711 3.960 0.001 0.000 0.212 164 G C 0.589 175.519 174.900 0.051 0.000 0.994 164 G CA 0.341 45.467 45.100 0.044 0.000 0.644 164 G HN 0.943 nan 8.290 nan 0.000 0.508 165 S N -0.514 115.219 115.700 0.056 0.000 2.562 165 S HA 0.344 4.814 4.470 0.001 0.000 0.221 165 S C 0.379 175.006 174.600 0.045 0.000 0.975 165 S CA 0.509 58.734 58.200 0.043 0.000 0.918 165 S CB 0.317 63.539 63.200 0.037 0.000 0.772 165 S HN 0.300 nan 8.310 nan 0.000 0.531 166 L N 2.084 123.351 121.223 0.074 0.000 2.318 166 L HA 0.412 4.752 4.340 0.001 0.000 0.277 166 L C 0.793 177.688 176.870 0.043 0.000 1.008 166 L CA -0.048 54.814 54.840 0.036 0.000 0.846 166 L CB 1.335 43.417 42.059 0.038 0.000 1.220 166 L HN 0.098 nan 8.230 nan 0.000 0.423 167 S N -1.151 114.553 115.700 0.007 0.000 2.931 167 S HA 0.195 4.666 4.470 0.001 0.000 0.251 167 S C 0.608 175.190 174.600 -0.030 0.000 1.078 167 S CA -0.222 57.983 58.200 0.008 0.000 0.835 167 S CB 0.070 63.282 63.200 0.019 0.000 0.798 167 S HN 0.403 nan 8.310 nan 0.000 0.495 168 S N 2.127 117.803 115.700 -0.040 0.000 2.537 168 S HA 0.574 5.044 4.470 0.001 0.000 0.286 168 S C 0.684 175.213 174.600 -0.119 0.000 1.299 168 S CA 0.189 58.356 58.200 -0.056 0.000 1.067 168 S CB 0.063 63.236 63.200 -0.044 0.000 0.864 168 S HN 1.327 nan 8.310 nan 0.000 0.494 172 H N 3.115 122.069 119.070 -0.194 0.000 3.108 172 H HA 0.564 5.121 4.556 0.001 0.000 0.301 172 H C -0.397 174.501 175.328 -0.718 0.000 1.139 172 H CA -0.099 55.735 56.048 -0.357 0.000 1.552 172 H CB 1.603 31.203 29.762 -0.270 0.000 1.663 172 H HN 0.824 nan 8.280 nan 0.000 0.517 173 T N 3.990 118.333 114.554 -0.353 0.000 2.856 173 T HA 0.343 4.694 4.350 0.001 0.000 0.292 173 T C 0.247 174.618 174.700 -0.548 0.000 0.980 173 T CA -0.294 61.594 62.100 -0.354 0.000 1.091 173 T CB 0.277 69.094 68.868 -0.085 0.000 0.936 173 T HN 0.122 nan 8.240 nan 0.000 0.503 174 F N 3.555 123.572 119.950 0.112 0.000 2.421 174 F HA 0.396 4.924 4.527 0.001 0.000 0.337 174 F C -1.653 174.195 175.800 0.079 0.000 1.105 174 F CA -2.905 55.142 58.000 0.079 0.000 1.049 174 F CB -0.054 38.991 39.000 0.076 0.000 1.139 174 F HN 0.336 nan 8.300 nan 0.000 0.479 175 P HA -0.135 nan 4.420 nan 0.000 0.269 175 P C -0.668 176.737 177.300 0.175 0.000 1.153 175 P CA 0.139 63.331 63.100 0.154 0.000 0.754 175 P CB 0.256 32.035 31.700 0.132 0.000 0.758 176 A N 3.011 125.930 122.820 0.165 0.000 2.362 176 A HA 0.493 4.813 4.320 0.001 0.000 0.276 176 A C 0.162 177.872 177.584 0.210 0.000 1.153 176 A CA -0.239 51.921 52.037 0.204 0.000 0.813 176 A CB 0.261 19.385 19.000 0.206 0.000 1.081 176 A HN 0.354 nan 8.150 nan 0.000 0.507 177 V N 2.051 122.064 119.914 0.166 0.000 3.155 177 V HA 0.466 4.586 4.120 0.001 0.000 0.313 177 V C -0.567 175.521 176.094 -0.008 0.000 1.162 177 V CA -0.581 61.771 62.300 0.086 0.000 1.048 177 V CB 2.141 34.004 31.823 0.065 0.000 1.092 177 V HN 0.767 nan 8.190 nan 0.000 0.447 178 L N 1.684 122.854 121.223 -0.088 0.000 2.506 178 L HA 0.446 4.787 4.340 0.001 0.000 0.247 178 L C -0.135 176.660 176.870 -0.125 0.000 1.141 178 L CA 0.042 54.759 54.840 -0.206 0.000 0.973 178 L CB 0.828 42.733 42.059 -0.258 0.000 1.319 178 L HN 0.645 nan 8.230 nan 0.000 0.455 179 Q N 2.507 122.255 119.800 -0.088 0.000 2.300 179 Q HA 0.358 4.699 4.340 0.001 0.000 0.262 179 Q C 0.749 176.703 176.000 -0.077 0.000 1.109 179 Q CA 0.448 56.218 55.803 -0.056 0.000 0.905 179 Q CB 0.450 29.173 28.738 -0.025 0.000 1.280 179 Q HN 0.764 nan 8.270 nan 0.000 0.426 184 L N 0.375 121.534 121.223 -0.106 0.000 2.376 184 L HA 0.525 4.865 4.340 0.001 0.000 0.267 184 L C -0.453 176.249 176.870 -0.280 0.000 1.035 184 L CA -0.933 53.883 54.840 -0.040 0.000 0.800 184 L CB 0.701 42.764 42.059 0.006 0.000 1.290 184 L HN -0.157 nan 8.230 nan 0.000 0.462 185 Y N -1.120 119.010 120.300 -0.284 0.000 2.453 185 Y HA 0.498 5.049 4.550 0.001 0.000 0.326 185 Y C 0.113 175.750 175.900 -0.439 0.000 1.186 185 Y CA -0.631 57.196 58.100 -0.456 0.000 1.200 185 Y CB 1.934 39.872 38.460 -0.870 0.000 1.247 185 Y HN 0.338 nan 8.280 nan 0.000 0.482 186 T N 3.527 118.039 114.554 -0.069 0.000 2.841 186 T HA 0.597 4.947 4.350 0.001 0.000 0.285 186 T C -1.384 173.409 174.700 0.155 0.000 0.991 186 T CA -0.569 61.558 62.100 0.045 0.000 0.966 186 T CB 0.977 69.875 68.868 0.050 0.000 0.962 186 T HN 0.494 nan 8.240 nan 0.000 0.438 187 L N 2.685 124.059 121.223 0.252 0.000 2.350 187 L HA 0.892 5.232 4.340 0.001 0.000 0.260 187 L C -0.950 176.041 176.870 0.202 0.000 1.015 187 L CA -0.301 54.690 54.840 0.251 0.000 0.821 187 L CB 2.079 44.327 42.059 0.315 0.000 1.370 187 L HN 0.812 nan 8.230 nan 0.000 0.416 188 S N 0.951 116.782 115.700 0.218 0.000 2.570 188 S HA 0.781 5.252 4.470 0.001 0.000 0.270 188 S C -1.087 173.657 174.600 0.240 0.000 1.149 188 S CA -0.764 57.578 58.200 0.236 0.000 0.837 188 S CB 1.656 65.027 63.200 0.286 0.000 1.124 188 S HN 0.650 nan 8.310 nan 0.000 0.465 189 S N -0.008 115.852 115.700 0.266 0.000 2.588 189 S HA 0.864 5.334 4.470 0.001 0.000 0.275 189 S C -1.383 173.470 174.600 0.423 0.000 1.130 189 S CA -0.450 57.924 58.200 0.289 0.000 0.855 189 S CB 1.785 65.199 63.200 0.356 0.000 1.116 189 S HN 0.773 nan 8.310 nan 0.000 0.472 190 S N 1.138 116.958 115.700 0.201 0.000 2.538 190 S HA 0.705 5.176 4.470 0.001 0.000 0.288 190 S C -1.491 172.839 174.600 -0.449 0.000 1.108 190 S CA -0.526 57.679 58.200 0.007 0.000 0.971 190 S CB 1.720 65.000 63.200 0.134 0.000 1.041 190 S HN 0.692 nan 8.310 nan 0.000 0.483 191 V N 3.450 122.967 119.914 -0.663 0.000 2.638 191 V HA 0.656 4.776 4.120 0.001 0.000 0.306 191 V C -0.699 175.130 176.094 -0.441 0.000 1.052 191 V CA -0.086 61.728 62.300 -0.809 0.000 0.885 191 V CB 2.049 33.011 31.823 -1.435 0.000 0.999 191 V HN 0.863 nan 8.190 nan 0.000 0.424 192 T N 6.574 120.927 114.554 -0.334 0.000 2.758 192 T HA 0.621 4.972 4.350 0.001 0.000 0.285 192 T C -0.399 174.188 174.700 -0.189 0.000 0.981 192 T CA -0.233 61.740 62.100 -0.212 0.000 0.965 192 T CB 1.137 69.903 68.868 -0.169 0.000 0.927 192 T HN 0.890 nan 8.240 nan 0.000 0.448 193 V N 2.618 122.444 119.914 -0.146 0.000 2.919 193 V HA 0.748 4.868 4.120 0.001 0.000 0.316 193 V C -2.592 173.459 176.094 -0.072 0.000 1.077 193 V CA -3.230 59.004 62.300 -0.110 0.000 0.977 193 V CB 1.324 33.086 31.823 -0.102 0.000 1.039 193 V HN 0.542 nan 8.190 nan 0.000 0.441 194 P HA 0.068 nan 4.420 nan 0.000 0.262 194 P C 0.771 178.052 177.300 -0.031 0.000 1.182 194 P CA 0.389 63.466 63.100 -0.038 0.000 0.761 194 P CB 0.820 32.502 31.700 -0.031 0.000 0.795 195 S N 0.905 116.590 115.700 -0.025 0.000 2.462 195 S HA -0.100 4.370 4.470 0.001 0.000 0.243 195 S C 1.193 175.785 174.600 -0.013 0.000 1.003 195 S CA 1.060 59.249 58.200 -0.018 0.000 0.970 195 S CB -0.490 62.701 63.200 -0.014 0.000 0.762 195 S HN 0.709 nan 8.310 nan 0.000 0.510 203 S N 0.594 116.298 115.700 0.007 0.000 2.377 203 S HA -0.159 4.311 4.470 0.001 0.000 0.224 203 S C 0.758 175.363 174.600 0.009 0.000 1.042 203 S CA 1.443 59.646 58.200 0.006 0.000 1.086 203 S CB -0.034 63.168 63.200 0.003 0.000 0.995 203 S HN 0.411 nan 8.310 nan 0.000 0.428 204 E N 0.854 121.059 120.200 0.009 0.000 2.204 204 E HA 0.408 4.758 4.350 0.001 0.000 0.276 204 E C -0.608 176.005 176.600 0.021 0.000 0.974 204 E CA -0.403 56.005 56.400 0.013 0.000 0.815 204 E CB 1.715 31.421 29.700 0.009 0.000 1.119 204 E HN 0.435 nan 8.360 nan 0.000 0.393 205 T N 0.574 115.145 114.554 0.029 0.000 2.918 205 T HA 0.306 4.656 4.350 0.001 0.000 0.302 205 T C -0.207 174.530 174.700 0.062 0.000 1.045 205 T CA -0.658 61.467 62.100 0.042 0.000 1.114 205 T CB 0.660 69.552 68.868 0.039 0.000 0.965 205 T HN 0.102 nan 8.240 nan 0.000 0.540 206 V N 2.874 122.843 119.914 0.091 0.000 2.525 206 V HA 0.460 4.581 4.120 0.001 0.000 0.299 206 V C -0.071 176.150 176.094 0.212 0.000 1.034 206 V CA -0.815 61.582 62.300 0.162 0.000 0.863 206 V CB 1.999 33.898 31.823 0.127 0.000 0.999 206 V HN 1.096 nan 8.190 nan 0.000 0.423 207 T N 3.199 117.889 114.554 0.226 0.000 2.829 207 T HA 0.421 4.772 4.350 0.001 0.000 0.280 207 T C -0.167 174.479 174.700 -0.090 0.000 0.999 207 T CA -0.460 61.693 62.100 0.089 0.000 0.983 207 T CB 1.317 70.197 68.868 0.021 0.000 0.968 207 T HN 0.941 nan 8.240 nan 0.000 0.446 208 c N 2.824 121.212 118.600 -0.353 0.000 2.295 208 c HA 0.700 5.271 4.570 0.001 0.000 0.331 208 c C -0.159 173.631 174.090 -0.500 0.000 1.280 208 c CA -1.188 54.586 56.329 -0.924 0.000 1.746 208 c CB -1.290 40.668 42.510 -0.919 0.000 2.328 208 c HN 0.870 nan 8.230 nan 0.000 0.521 209 N N 2.106 120.541 118.700 -0.443 0.000 2.444 209 N HA 0.545 5.285 4.740 0.001 0.000 0.262 209 N C -0.619 174.735 175.510 -0.260 0.000 0.974 209 N CA -0.470 52.427 53.050 -0.255 0.000 0.933 209 N CB 1.925 40.309 38.487 -0.172 0.000 1.137 209 N HN 0.871 nan 8.380 nan 0.000 0.498 210 V N 0.515 120.301 119.914 -0.213 0.000 2.540 210 V HA 0.921 5.041 4.120 0.001 0.000 0.302 210 V C -0.801 175.205 176.094 -0.147 0.000 1.035 210 V CA -0.735 61.446 62.300 -0.199 0.000 0.873 210 V CB 1.147 32.838 31.823 -0.220 0.000 0.992 210 V HN 0.681 nan 8.190 nan 0.000 0.428 211 A N 4.973 127.714 122.820 -0.132 0.000 2.331 211 A HA 0.659 4.980 4.320 0.001 0.000 0.320 211 A C -0.572 176.965 177.584 -0.077 0.000 1.138 211 A CA -0.584 51.396 52.037 -0.094 0.000 0.790 211 A CB 0.738 19.685 19.000 -0.090 0.000 1.206 211 A HN 1.303 nan 8.150 nan 0.000 0.470 212 H N 4.815 123.783 119.070 -0.169 0.000 2.725 212 H HA 0.322 4.879 4.556 0.001 0.000 0.283 212 H C -2.374 172.880 175.328 -0.123 0.000 1.110 212 H CA -1.854 54.077 56.048 -0.196 0.000 1.289 212 H CB 1.546 31.181 29.762 -0.211 0.000 1.400 212 H HN 0.348 nan 8.280 nan 0.000 0.493 213 P HA -0.088 nan 4.420 nan 0.000 0.216 213 P C 0.977 178.080 177.300 -0.327 0.000 1.153 213 P CA 1.374 64.321 63.100 -0.254 0.000 0.848 213 P CB 0.094 31.687 31.700 -0.179 0.000 0.787 214 A N -0.740 121.781 122.820 -0.497 0.000 2.150 214 A HA 0.133 4.454 4.320 0.001 0.000 0.220 214 A C 1.482 178.872 177.584 -0.324 0.000 1.356 214 A CA 1.396 53.210 52.037 -0.371 0.000 1.145 214 A CB -1.353 17.470 19.000 -0.295 0.000 0.826 214 A HN 0.254 nan 8.150 nan 0.000 0.524 215 S N -2.185 113.356 115.700 -0.265 0.000 2.298 215 S HA 0.076 4.547 4.470 0.001 0.000 0.249 215 S C 0.349 174.934 174.600 -0.024 0.000 0.952 215 S CA 1.055 59.233 58.200 -0.037 0.000 1.557 215 S CB -0.708 62.604 63.200 0.187 0.000 1.218 215 S HN 1.189 nan 8.310 nan 0.000 0.613 216 S N 1.183 116.838 115.700 -0.075 0.000 3.797 216 S HA -0.087 4.383 4.470 0.001 0.000 0.374 216 S C -0.155 174.434 174.600 -0.018 0.000 0.970 216 S CA 0.944 59.115 58.200 -0.048 0.000 1.177 216 S CB -2.660 60.517 63.200 -0.038 0.000 0.891 216 S HN 1.090 nan 8.310 nan 0.000 0.491 217 T N 0.666 115.215 114.554 -0.008 0.000 2.886 217 T HA 0.652 5.003 4.350 0.001 0.000 0.292 217 T C -0.701 173.986 174.700 -0.021 0.000 1.012 217 T CA -1.080 61.021 62.100 0.000 0.000 0.982 217 T CB 2.018 70.905 68.868 0.032 0.000 1.018 217 T HN 0.188 nan 8.240 nan 0.000 0.451 218 K N 1.948 122.327 120.400 -0.035 0.000 2.378 218 K HA 0.696 5.016 4.320 0.001 0.000 0.252 218 K C -1.372 175.194 176.600 -0.056 0.000 0.931 218 K CA -0.891 55.363 56.287 -0.054 0.000 0.794 218 K CB 2.983 35.452 32.500 -0.053 0.000 1.181 218 K HN 0.425 nan 8.250 nan 0.000 0.425 219 V N 2.107 121.975 119.914 -0.076 0.000 2.531 219 V HA 0.258 4.378 4.120 0.001 0.000 0.301 219 V C -0.954 175.087 176.094 -0.088 0.000 1.034 219 V CA -0.926 61.330 62.300 -0.073 0.000 0.865 219 V CB 1.952 33.724 31.823 -0.084 0.000 0.995 219 V HN 0.635 nan 8.190 nan 0.000 0.424 220 D N 3.143 123.501 120.400 -0.069 0.000 2.278 220 D HA 0.629 5.270 4.640 0.001 0.000 0.245 220 D C -0.434 175.833 176.300 -0.055 0.000 1.052 220 D CA -0.458 53.496 54.000 -0.076 0.000 0.834 220 D CB 2.024 42.791 40.800 -0.055 0.000 1.194 220 D HN 0.361 nan 8.370 nan 0.000 0.481 221 K N 1.736 122.096 120.400 -0.065 0.000 2.502 221 K HA 0.403 4.724 4.320 0.001 0.000 0.254 221 K C -1.062 175.537 176.600 -0.002 0.000 0.947 221 K CA -0.758 55.514 56.287 -0.025 0.000 0.834 221 K CB 0.895 33.377 32.500 -0.030 0.000 1.112 221 K HN -0.038 nan 8.250 nan 0.000 0.427 222 K N 3.530 123.944 120.400 0.024 0.000 2.172 222 K HA 0.402 4.723 4.320 0.001 0.000 0.276 222 K C 0.109 176.749 176.600 0.067 0.000 1.013 222 K CA -0.491 55.824 56.287 0.046 0.000 0.913 222 K CB 0.618 33.140 32.500 0.037 0.000 1.055 222 K HN 0.430 nan 8.250 nan 0.000 0.461 227 P HA 0.496 nan 4.420 nan 0.000 0.262 227 P C -0.881 176.432 177.300 0.022 0.000 1.182 227 P CA 0.257 63.371 63.100 0.025 0.000 0.761 227 P CB 0.208 31.920 31.700 0.019 0.000 0.795 228 R N 0.000 120.513 120.500 0.022 0.000 2.786 228 R HA 0.000 4.340 4.340 0.001 0.000 0.208 228 R CA 0.000 56.110 56.100 0.017 0.000 0.921 228 R CB 0.000 30.309 30.300 0.016 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535