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 2ijx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVVYDDVRV LKDIIQALAR LVDEAVLKFK QDSVELVALD RAHISLISVN DATA SEQUENCE LPREMFKEYD VNDEFKFGFN TQYLMKILKV AKRKEAIEIA SESPDSVIIN DATA SEQUENCE IIGSTNREFN VRNLEVSEQE IPEINLQFDI SATISSDGFK SAISEVSTVT DATA SEQUENCE DNVVVEGHED RILIKAEGES EVEVEFSKDT GGLQDLEFSK ESKNSYSAEY DATA SEQUENCE LDDVLSLTKL SDYVKISFGN QKPLQLFFNM EGGGKVTYLL APKV 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 0.000 176.012 176.300 -0.479 0.000 1.140 1 M CA 0.000 54.986 55.300 -0.524 0.000 0.988 1 M CB 0.000 32.036 32.600 -0.940 0.000 1.302 2 K N 4.147 124.285 120.400 -0.436 0.000 2.581 2 K HA 0.822 5.142 4.320 -0.000 0.000 0.249 2 K C -2.163 174.212 176.600 -0.376 0.000 0.966 2 K CA -0.677 55.394 56.287 -0.361 0.000 0.811 2 K CB 2.130 34.498 32.500 -0.221 0.000 1.223 2 K HN 0.632 nan 8.250 nan 0.000 0.438 3 V N 3.616 123.314 119.914 -0.359 0.000 2.789 3 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 3 V C -0.990 175.105 176.094 0.002 0.000 1.073 3 V CA -0.839 61.307 62.300 -0.257 0.000 0.921 3 V CB 2.159 33.723 31.823 -0.432 0.000 1.009 3 V HN 0.521 nan 8.190 nan 0.000 0.426 4 V N 4.090 124.125 119.914 0.202 0.000 2.623 4 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 4 V C -1.457 174.912 176.094 0.459 0.000 1.054 4 V CA -0.740 61.709 62.300 0.249 0.000 0.882 4 V CB 1.819 33.718 31.823 0.127 0.000 1.002 4 V HN 0.773 nan 8.190 nan 0.000 0.424 5 Y N 3.462 123.918 120.300 0.260 0.000 2.429 5 Y HA 0.504 5.054 4.550 -0.000 0.000 0.342 5 Y C 0.916 176.840 175.900 0.039 0.000 1.004 5 Y CA -1.233 56.939 58.100 0.119 0.000 1.075 5 Y CB 2.033 40.523 38.460 0.050 0.000 1.214 5 Y HN 0.841 nan 8.280 nan 0.000 0.455 6 D N 0.422 120.328 120.400 -0.825 0.000 2.355 6 D HA 0.013 4.653 4.640 -0.000 0.000 0.218 6 D C -0.517 175.528 176.300 -0.424 0.000 1.004 6 D CA 0.679 54.388 54.000 -0.485 0.000 0.880 6 D CB 0.219 40.796 40.800 -0.372 0.000 0.911 6 D HN 0.320 nan 8.370 nan 0.000 0.528 7 D N -0.055 120.017 120.400 -0.546 0.000 2.336 7 D HA 0.023 4.663 4.640 -0.000 0.000 0.248 7 D C 0.682 177.063 176.300 0.136 0.000 1.326 7 D CA -0.628 53.292 54.000 -0.132 0.000 0.973 7 D CB 1.611 42.350 40.800 -0.102 0.000 1.255 7 D HN -0.149 nan 8.370 nan 0.000 0.558 8 V N 4.935 124.908 119.914 0.098 0.000 2.568 8 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 8 V C 2.024 178.160 176.094 0.071 0.000 1.072 8 V CA 1.853 64.222 62.300 0.114 0.000 1.084 8 V CB -0.183 31.674 31.823 0.058 0.000 0.676 8 V HN 0.456 nan 8.190 nan 0.000 0.469 9 R N -0.871 119.658 120.500 0.049 0.000 2.148 9 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 9 R C 2.112 178.420 176.300 0.013 0.000 1.103 9 R CA 1.422 57.531 56.100 0.016 0.000 0.983 9 R CB -0.483 29.819 30.300 0.005 0.000 0.874 9 R HN 0.492 nan 8.270 nan 0.000 0.451 10 V N 1.630 121.580 119.914 0.060 0.000 2.295 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 10 V C 2.284 178.355 176.094 -0.039 0.000 1.049 10 V CA 1.731 64.046 62.300 0.025 0.000 1.024 10 V CB -0.454 31.434 31.823 0.108 0.000 0.648 10 V HN 0.277 nan 8.190 nan 0.000 0.447 11 L N -0.142 121.064 121.223 -0.028 0.000 2.083 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 11 L C 2.674 179.508 176.870 -0.061 0.000 1.083 11 L CA 1.543 56.346 54.840 -0.060 0.000 0.752 11 L CB -0.836 41.205 42.059 -0.029 0.000 0.899 11 L HN 0.288 nan 8.230 nan 0.000 0.433 12 K N 0.702 121.073 120.400 -0.047 0.000 2.063 12 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 12 K C 1.544 178.102 176.600 -0.070 0.000 1.048 12 K CA 1.927 58.177 56.287 -0.061 0.000 0.928 12 K CB -0.243 32.227 32.500 -0.050 0.000 0.713 12 K HN 0.304 nan 8.250 nan 0.000 0.442 13 D N 0.535 120.891 120.400 -0.073 0.000 2.178 13 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 13 D C 2.049 178.275 176.300 -0.123 0.000 0.980 13 D CA 0.900 54.841 54.000 -0.098 0.000 0.842 13 D CB -0.042 40.696 40.800 -0.103 0.000 0.948 13 D HN 0.333 nan 8.370 nan 0.000 0.472 14 I N 0.542 121.045 120.570 -0.111 0.000 2.277 14 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 14 I C 2.117 178.189 176.117 -0.076 0.000 1.094 14 I CA 0.410 61.644 61.300 -0.109 0.000 1.393 14 I CB 0.054 37.998 38.000 -0.094 0.000 1.078 14 I HN -0.081 nan 8.210 nan 0.000 0.417 15 I N 0.742 121.276 120.570 -0.060 0.000 2.493 15 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 15 I C 2.529 178.625 176.117 -0.034 0.000 1.160 15 I CA 1.382 62.663 61.300 -0.033 0.000 1.445 15 I CB -1.234 36.730 38.000 -0.062 0.000 1.086 15 I HN 0.424 nan 8.210 nan 0.000 0.433 16 Q N 1.294 121.058 119.800 -0.059 0.000 2.096 16 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 16 Q C 2.331 178.291 176.000 -0.066 0.000 0.982 16 Q CA 2.394 58.161 55.803 -0.060 0.000 0.850 16 Q CB 0.010 28.704 28.738 -0.074 0.000 0.901 16 Q HN 0.486 nan 8.270 nan 0.000 0.422 17 A N 0.472 123.237 122.820 -0.091 0.000 1.902 17 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 17 A C 1.975 179.521 177.584 -0.063 0.000 1.181 17 A CA 1.358 53.326 52.037 -0.116 0.000 0.623 17 A CB -0.744 18.153 19.000 -0.172 0.000 0.818 17 A HN 0.494 nan 8.150 nan 0.000 0.443 18 L N -0.319 120.893 121.223 -0.018 0.000 2.083 18 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 18 L C 2.655 179.546 176.870 0.035 0.000 1.083 18 L CA 1.934 56.794 54.840 0.034 0.000 0.752 18 L CB -0.605 41.499 42.059 0.075 0.000 0.899 18 L HN 0.346 nan 8.230 nan 0.000 0.433 19 A N -0.830 122.003 122.820 0.021 0.000 1.933 19 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 19 A C 2.261 179.848 177.584 0.004 0.000 1.175 19 A CA 1.318 53.368 52.037 0.022 0.000 0.628 19 A CB -0.490 18.515 19.000 0.009 0.000 0.814 19 A HN 0.367 nan 8.150 nan 0.000 0.444 20 R N -0.615 119.873 120.500 -0.019 0.000 2.235 20 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 20 R C 1.650 177.933 176.300 -0.028 0.000 1.059 20 R CA 0.643 56.719 56.100 -0.039 0.000 0.997 20 R CB -0.562 29.693 30.300 -0.075 0.000 0.884 20 R HN 0.621 nan 8.270 nan 0.000 0.462 21 L N -0.290 120.941 121.223 0.014 0.000 2.316 21 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 21 L C 0.739 177.647 176.870 0.062 0.000 1.070 21 L CA 0.287 55.164 54.840 0.062 0.000 0.820 21 L CB 0.180 42.317 42.059 0.131 0.000 0.992 21 L HN -0.165 nan 8.230 nan 0.000 0.466 22 V N -5.746 114.194 119.914 0.044 0.000 3.049 22 V HA 0.424 4.544 4.120 -0.000 0.000 0.309 22 V C -0.242 175.858 176.094 0.010 0.000 1.148 22 V CA -0.822 61.495 62.300 0.028 0.000 0.990 22 V CB 2.008 33.843 31.823 0.019 0.000 1.039 22 V HN -0.124 nan 8.190 nan 0.000 0.430 23 D N 1.070 121.468 120.400 -0.003 0.000 2.149 23 D HA 0.115 4.755 4.640 -0.000 0.000 0.201 23 D C 0.486 176.766 176.300 -0.034 0.000 0.972 23 D CA 1.543 55.539 54.000 -0.006 0.000 0.835 23 D CB 0.392 41.187 40.800 -0.009 0.000 0.966 23 D HN 0.859 nan 8.370 nan 0.000 0.476 24 E N -1.039 119.106 120.200 -0.091 0.000 2.383 24 E HA 0.726 5.076 4.350 -0.000 0.000 0.275 24 E C -1.121 175.283 176.600 -0.327 0.000 0.918 24 E CA -0.843 55.429 56.400 -0.213 0.000 0.764 24 E CB 2.942 32.535 29.700 -0.177 0.000 1.252 24 E HN 0.020 nan 8.360 nan 0.000 0.449 25 A N 0.912 123.317 122.820 -0.693 0.000 2.581 25 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 25 A C -1.661 175.359 177.584 -0.941 0.000 1.119 25 A CA -0.588 51.049 52.037 -0.667 0.000 0.670 25 A CB 1.575 20.300 19.000 -0.458 0.000 1.280 25 A HN 0.248 nan 8.150 nan 0.000 0.425 26 V N 0.760 120.399 119.914 -0.459 0.000 2.525 26 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 26 V C -0.814 175.283 176.094 0.006 0.000 1.034 26 V CA -0.197 61.961 62.300 -0.236 0.000 0.863 26 V CB 1.377 33.120 31.823 -0.133 0.000 0.999 26 V HN 0.687 nan 8.190 nan 0.000 0.423 27 L N 5.430 126.773 121.223 0.200 0.000 2.265 27 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 27 L C 0.257 177.183 176.870 0.093 0.000 1.058 27 L CA -0.241 54.678 54.840 0.132 0.000 0.809 27 L CB 0.893 43.043 42.059 0.151 0.000 1.179 27 L HN 0.526 nan 8.230 nan 0.000 0.429 28 K N 4.681 125.066 120.400 -0.024 0.000 2.292 28 K HA 0.366 4.686 4.320 -0.000 0.000 0.270 28 K C -1.097 175.499 176.600 -0.006 0.000 1.062 28 K CA -0.426 55.900 56.287 0.066 0.000 0.916 28 K CB 0.889 33.421 32.500 0.054 0.000 1.166 28 K HN 0.230 nan 8.250 nan 0.000 0.458 29 F N 3.132 123.214 119.950 0.221 0.000 2.444 29 F HA 0.221 4.748 4.527 -0.000 0.000 0.360 29 F C 0.713 176.622 175.800 0.181 0.000 1.106 29 F CA -0.191 57.922 58.000 0.187 0.000 1.170 29 F CB 0.604 39.663 39.000 0.099 0.000 1.113 29 F HN 0.222 nan 8.300 nan 0.000 0.521 30 K N 1.323 121.915 120.400 0.321 0.000 2.303 30 K HA 0.292 4.612 4.320 -0.000 0.000 0.233 30 K C 0.873 177.652 176.600 0.299 0.000 1.046 30 K CA -0.986 55.447 56.287 0.244 0.000 0.895 30 K CB 1.004 33.594 32.500 0.150 0.000 1.220 30 K HN 0.320 nan 8.250 nan 0.000 0.470 31 Q N 0.950 120.873 119.800 0.204 0.000 2.112 31 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 31 Q C 0.430 176.519 176.000 0.147 0.000 0.987 31 Q CA 1.903 57.823 55.803 0.195 0.000 0.858 31 Q CB -0.037 28.769 28.738 0.113 0.000 0.905 31 Q HN 0.538 nan 8.270 nan 0.000 0.420 32 D N -1.020 119.415 120.400 0.058 0.000 2.433 32 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 32 D C 0.146 176.372 176.300 -0.124 0.000 1.114 32 D CA 0.305 54.274 54.000 -0.052 0.000 0.837 32 D CB 0.837 41.631 40.800 -0.010 0.000 0.984 32 D HN 0.165 nan 8.370 nan 0.000 0.505 33 S N -1.383 114.280 115.700 -0.062 0.000 2.643 33 S HA 0.415 4.885 4.470 -0.000 0.000 0.266 33 S C -1.224 173.425 174.600 0.082 0.000 1.130 33 S CA -0.893 57.288 58.200 -0.031 0.000 0.817 33 S CB 1.616 64.826 63.200 0.017 0.000 1.107 33 S HN -0.204 nan 8.310 nan 0.000 0.471 34 V N 1.364 121.316 119.914 0.064 0.000 2.398 34 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 34 V C -0.257 175.812 176.094 -0.042 0.000 1.026 34 V CA -0.374 61.886 62.300 -0.068 0.000 0.868 34 V CB 1.098 32.809 31.823 -0.188 0.000 0.982 34 V HN 0.887 nan 8.190 nan 0.000 0.443 35 E N 3.871 124.036 120.200 -0.059 0.000 2.227 35 E HA 0.753 5.103 4.350 -0.000 0.000 0.268 35 E C -1.242 175.349 176.600 -0.015 0.000 0.907 35 E CA -0.804 55.590 56.400 -0.011 0.000 0.786 35 E CB 3.159 32.867 29.700 0.013 0.000 1.191 35 E HN 0.544 nan 8.360 nan 0.000 0.411 36 L N 2.058 123.290 121.223 0.015 0.000 2.464 36 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 36 L C -1.863 175.030 176.870 0.038 0.000 0.965 36 L CA -0.742 54.114 54.840 0.028 0.000 0.833 36 L CB 1.822 43.913 42.059 0.053 0.000 1.296 36 L HN 0.350 nan 8.230 nan 0.000 0.405 37 V N 3.591 123.521 119.914 0.027 0.000 2.638 37 V HA 0.943 5.063 4.120 -0.000 0.000 0.306 37 V C -0.507 175.603 176.094 0.027 0.000 1.052 37 V CA -0.237 62.084 62.300 0.036 0.000 0.885 37 V CB 1.653 33.493 31.823 0.027 0.000 0.999 37 V HN 0.887 nan 8.190 nan 0.000 0.424 38 A N 4.800 127.650 122.820 0.050 0.000 2.459 38 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 38 A C -1.417 176.217 177.584 0.083 0.000 1.039 38 A CA -0.452 51.614 52.037 0.049 0.000 0.698 38 A CB 1.446 20.474 19.000 0.047 0.000 1.261 38 A HN 0.776 nan 8.150 nan 0.000 0.405 39 L N 3.258 124.527 121.223 0.078 0.000 2.289 39 L HA 0.313 4.653 4.340 -0.000 0.000 0.285 39 L C 0.337 177.312 176.870 0.175 0.000 1.049 39 L CA -0.812 54.097 54.840 0.116 0.000 0.804 39 L CB 1.342 43.449 42.059 0.080 0.000 1.195 39 L HN 0.968 nan 8.230 nan 0.000 0.428 40 D N 4.030 124.555 120.400 0.208 0.000 2.354 40 D HA -0.071 4.569 4.640 -0.000 0.000 0.238 40 D C 0.949 177.356 176.300 0.178 0.000 1.250 40 D CA -0.406 53.717 54.000 0.206 0.000 0.911 40 D CB 0.732 41.705 40.800 0.289 0.000 1.163 40 D HN 0.636 nan 8.370 nan 0.000 0.456 41 R N 0.275 120.833 120.500 0.097 0.000 2.152 41 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 41 R C 1.568 177.764 176.300 -0.173 0.000 1.117 41 R CA 1.313 57.410 56.100 -0.005 0.000 0.981 41 R CB -0.475 29.823 30.300 -0.003 0.000 0.870 41 R HN 0.386 nan 8.270 nan 0.000 0.451 42 A N 0.570 123.353 122.820 -0.063 0.000 2.275 42 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 42 A C -0.275 177.258 177.584 -0.086 0.000 1.201 42 A CA 0.197 52.163 52.037 -0.119 0.000 0.843 42 A CB -0.627 18.404 19.000 0.050 0.000 0.873 42 A HN 0.688 nan 8.150 nan 0.000 0.492 43 H N -2.016 117.087 119.070 0.054 0.000 2.862 43 H HA -0.148 4.408 4.556 -0.000 0.000 0.290 43 H C 0.772 176.093 175.328 -0.011 0.000 1.211 43 H CA 0.513 56.575 56.048 0.022 0.000 1.140 43 H CB -1.699 28.070 29.762 0.011 0.000 1.341 43 H HN 0.547 nan 8.280 nan 0.000 0.392 44 I N -0.223 120.385 120.570 0.063 0.000 3.462 44 I HA 0.004 4.174 4.170 -0.000 0.000 0.290 44 I C 1.065 177.094 176.117 -0.146 0.000 1.236 44 I CA 0.912 62.150 61.300 -0.105 0.000 1.418 44 I CB 0.465 38.271 38.000 -0.323 0.000 1.102 44 I HN 0.343 nan 8.210 nan 0.000 0.441 45 S N 0.179 115.859 115.700 -0.033 0.000 2.618 45 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 45 S C -1.162 173.446 174.600 0.014 0.000 1.138 45 S CA -0.729 57.410 58.200 -0.102 0.000 0.844 45 S CB 2.678 65.832 63.200 -0.076 0.000 1.127 45 S HN 0.005 nan 8.310 nan 0.000 0.474 46 L N 1.248 122.433 121.223 -0.064 0.000 2.493 46 L HA 0.747 5.087 4.340 -0.000 0.000 0.265 46 L C -1.656 175.303 176.870 0.149 0.000 0.954 46 L CA -0.569 54.304 54.840 0.055 0.000 0.844 46 L CB 1.692 43.756 42.059 0.008 0.000 1.302 46 L HN 0.972 nan 8.230 nan 0.000 0.405 47 I N 3.111 123.816 120.570 0.225 0.000 2.474 47 I HA 0.728 4.898 4.170 -0.000 0.000 0.294 47 I C -0.865 175.345 176.117 0.155 0.000 1.005 47 I CA -0.000 61.458 61.300 0.264 0.000 1.113 47 I CB 1.883 40.045 38.000 0.271 0.000 1.289 47 I HN 0.696 nan 8.210 nan 0.000 0.436 48 S N 5.821 121.611 115.700 0.151 0.000 2.571 48 S HA 0.738 5.208 4.470 -0.000 0.000 0.284 48 S C -1.375 173.292 174.600 0.111 0.000 1.128 48 S CA -0.477 57.791 58.200 0.112 0.000 0.970 48 S CB 1.435 64.698 63.200 0.106 0.000 1.039 48 S HN 0.393 nan 8.310 nan 0.000 0.485 49 V N 5.407 125.369 119.914 0.080 0.000 2.656 49 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 49 V C -0.355 175.773 176.094 0.056 0.000 1.051 49 V CA -0.945 61.393 62.300 0.063 0.000 0.893 49 V CB 1.965 33.810 31.823 0.038 0.000 0.999 49 V HN 0.887 nan 8.190 nan 0.000 0.426 50 N N 4.404 123.140 118.700 0.060 0.000 2.410 50 N HA 0.511 5.251 4.740 -0.000 0.000 0.287 50 N C -1.729 173.812 175.510 0.053 0.000 1.044 50 N CA -0.445 52.639 53.050 0.058 0.000 0.881 50 N CB 1.967 40.498 38.487 0.072 0.000 1.405 50 N HN 0.640 nan 8.380 nan 0.000 0.490 51 L N 4.696 125.961 121.223 0.070 0.000 2.324 51 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 51 L C -2.224 174.755 176.870 0.180 0.000 1.012 51 L CA -1.853 53.051 54.840 0.108 0.000 0.859 51 L CB 1.719 43.885 42.059 0.178 0.000 1.224 51 L HN 0.314 nan 8.230 nan 0.000 0.429 52 P HA 0.037 nan 4.420 nan 0.000 0.269 52 P C 0.436 177.801 177.300 0.107 0.000 1.209 52 P CA -0.330 62.808 63.100 0.064 0.000 0.776 52 P CB 0.894 32.616 31.700 0.037 0.000 0.876 53 R N 2.663 123.092 120.500 -0.117 0.000 2.139 53 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 53 R C 1.286 177.626 176.300 0.068 0.000 1.145 53 R CA 1.529 57.432 56.100 -0.328 0.000 0.976 53 R CB -0.253 29.656 30.300 -0.651 0.000 0.866 53 R HN 0.344 nan 8.270 nan 0.000 0.449 54 E N 0.930 121.161 120.200 0.052 0.000 2.333 54 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 54 E C 1.824 178.482 176.600 0.097 0.000 1.007 54 E CA 1.421 57.866 56.400 0.075 0.000 0.845 54 E CB -0.239 29.484 29.700 0.039 0.000 0.766 54 E HN 0.683 nan 8.360 nan 0.000 0.507 55 M N -1.812 117.840 119.600 0.085 0.000 2.595 55 M HA 0.122 4.602 4.480 -0.000 0.000 0.248 55 M C -0.082 176.209 176.300 -0.016 0.000 1.119 55 M CA 0.502 55.796 55.300 -0.011 0.000 1.079 55 M CB -0.050 32.467 32.600 -0.138 0.000 1.472 55 M HN -0.252 nan 8.290 nan 0.000 0.501 56 F N 1.770 121.852 119.950 0.219 0.000 2.385 56 F HA 0.357 4.884 4.527 -0.000 0.000 0.336 56 F C 1.463 177.369 175.800 0.177 0.000 1.100 56 F CA -0.695 57.480 58.000 0.292 0.000 1.116 56 F CB 1.123 40.345 39.000 0.369 0.000 1.166 56 F HN -0.020 nan 8.300 nan 0.000 0.511 57 K N 1.185 121.755 120.400 0.285 0.000 2.057 57 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 57 K C 0.115 176.824 176.600 0.182 0.000 1.049 57 K CA 1.454 57.837 56.287 0.160 0.000 0.931 57 K CB 0.158 32.707 32.500 0.082 0.000 0.714 57 K HN 0.762 nan 8.250 nan 0.000 0.440 58 E N -1.092 119.252 120.200 0.240 0.000 2.292 58 E HA 0.157 4.507 4.350 -0.000 0.000 0.272 58 E C -2.108 174.630 176.600 0.229 0.000 0.881 58 E CA -0.879 55.630 56.400 0.180 0.000 0.754 58 E CB 1.353 31.105 29.700 0.087 0.000 1.201 58 E HN 0.141 nan 8.360 nan 0.000 0.425 59 Y N 3.348 123.667 120.300 0.032 0.000 2.359 59 Y HA 0.270 4.820 4.550 -0.000 0.000 0.336 59 Y C -1.674 174.196 175.900 -0.050 0.000 1.098 59 Y CA -0.747 57.328 58.100 -0.042 0.000 1.272 59 Y CB 1.240 39.687 38.460 -0.021 0.000 1.112 59 Y HN 0.489 nan 8.280 nan 0.000 0.481 60 D N 4.802 125.045 120.400 -0.261 0.000 2.446 60 D HA 0.516 5.156 4.640 -0.000 0.000 0.251 60 D C -1.737 174.380 176.300 -0.305 0.000 1.137 60 D CA -0.110 53.780 54.000 -0.184 0.000 0.890 60 D CB 1.165 41.880 40.800 -0.142 0.000 1.071 60 D HN 0.195 nan 8.370 nan 0.000 0.528 61 V N 5.023 124.810 119.914 -0.211 0.000 2.525 61 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 61 V C 1.190 177.268 176.094 -0.026 0.000 1.034 61 V CA -0.842 61.351 62.300 -0.178 0.000 0.863 61 V CB 1.639 33.364 31.823 -0.163 0.000 0.999 61 V HN 0.523 nan 8.190 nan 0.000 0.423 62 N N 2.449 121.140 118.700 -0.015 0.000 2.093 62 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 62 N C 0.681 176.227 175.510 0.060 0.000 1.062 62 N CA 1.959 55.023 53.050 0.024 0.000 0.854 62 N CB 0.416 38.915 38.487 0.020 0.000 1.043 62 N HN 0.866 nan 8.380 nan 0.000 0.438 63 D N -0.761 119.688 120.400 0.083 0.000 2.949 63 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 63 D C -0.385 175.988 176.300 0.123 0.000 1.552 63 D CA 0.003 54.058 54.000 0.090 0.000 1.231 63 D CB 0.773 41.617 40.800 0.074 0.000 0.990 63 D HN 0.052 nan 8.370 nan 0.000 0.270 64 E N -0.567 119.713 120.200 0.134 0.000 2.266 64 E HA 0.389 4.739 4.350 -0.000 0.000 0.268 64 E C -1.735 175.004 176.600 0.231 0.000 0.879 64 E CA -0.658 55.848 56.400 0.176 0.000 0.762 64 E CB 1.570 31.344 29.700 0.123 0.000 1.199 64 E HN 0.103 nan 8.360 nan 0.000 0.422 65 F N 3.322 123.363 119.950 0.152 0.000 2.499 65 F HA 0.429 4.956 4.527 -0.000 0.000 0.333 65 F C -0.993 174.978 175.800 0.286 0.000 1.138 65 F CA -0.716 57.382 58.000 0.162 0.000 0.945 65 F CB 1.115 40.157 39.000 0.070 0.000 1.181 65 F HN 0.253 nan 8.300 nan 0.000 0.435 66 K N 6.751 127.014 120.400 -0.227 0.000 2.253 66 K HA 0.245 4.565 4.320 -0.000 0.000 0.277 66 K C -1.272 175.323 176.600 -0.009 0.000 1.053 66 K CA -0.608 55.663 56.287 -0.026 0.000 0.892 66 K CB 1.049 33.507 32.500 -0.069 0.000 1.102 66 K HN 0.456 nan 8.250 nan 0.000 0.469 67 F N 2.964 123.062 119.950 0.246 0.000 2.313 67 F HA 0.416 4.943 4.527 -0.000 0.000 0.369 67 F C 0.129 176.130 175.800 0.335 0.000 1.109 67 F CA -1.355 56.887 58.000 0.403 0.000 1.132 67 F CB 0.477 39.913 39.000 0.726 0.000 1.291 67 F HN 0.510 nan 8.300 nan 0.000 0.496 68 G N 6.331 115.198 108.800 0.110 0.000 2.348 68 G HA2 0.546 4.506 3.960 -0.000 0.000 0.312 68 G HA3 0.546 4.506 3.960 -0.000 0.000 0.312 68 G C -1.616 173.160 174.900 -0.207 0.000 1.126 68 G CA -0.496 44.494 45.100 -0.184 0.000 0.865 68 G HN 0.687 nan 8.290 nan 0.000 0.474 69 F N -0.493 119.271 119.950 -0.310 0.000 2.668 69 F HA 0.541 5.068 4.527 -0.000 0.000 0.309 69 F C -0.846 174.901 175.800 -0.089 0.000 1.117 69 F CA -1.859 56.007 58.000 -0.223 0.000 0.951 69 F CB 1.506 40.243 39.000 -0.439 0.000 1.323 69 F HN 0.441 nan 8.300 nan 0.000 0.451 70 N N 0.813 119.642 118.700 0.215 0.000 2.430 70 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 70 N C 0.867 176.573 175.510 0.327 0.000 1.100 70 N CA 0.274 53.430 53.050 0.177 0.000 0.961 70 N CB 1.530 40.110 38.487 0.155 0.000 1.075 70 N HN 0.872 nan 8.380 nan 0.000 0.478 71 T N 2.057 116.751 114.554 0.232 0.000 2.746 71 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 71 T C 1.539 176.335 174.700 0.160 0.000 1.039 71 T CA 1.352 63.617 62.100 0.274 0.000 1.142 71 T CB -0.086 68.884 68.868 0.170 0.000 0.866 71 T HN 0.523 nan 8.240 nan 0.000 0.444 72 Q N -0.299 119.578 119.800 0.129 0.000 2.084 72 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 72 Q C 1.946 178.015 176.000 0.116 0.000 0.978 72 Q CA 1.445 57.306 55.803 0.097 0.000 0.844 72 Q CB -0.680 28.112 28.738 0.090 0.000 0.898 72 Q HN 0.690 nan 8.270 nan 0.000 0.426 73 Y N 0.989 121.313 120.300 0.040 0.000 2.163 73 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 73 Y C 2.128 178.005 175.900 -0.038 0.000 1.136 73 Y CA 0.894 59.005 58.100 0.019 0.000 1.147 73 Y CB -0.379 38.114 38.460 0.055 0.000 0.987 73 Y HN 0.096 nan 8.280 nan 0.000 0.509 74 L N -0.401 120.797 121.223 -0.042 0.000 2.131 74 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 74 L C 2.055 178.769 176.870 -0.260 0.000 1.092 74 L CA 1.684 56.377 54.840 -0.244 0.000 0.759 74 L CB -0.702 41.147 42.059 -0.349 0.000 0.903 74 L HN 0.209 nan 8.230 nan 0.000 0.435 75 M N -0.603 118.909 119.600 -0.147 0.000 2.159 75 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 75 M C 2.214 178.412 176.300 -0.171 0.000 1.063 75 M CA 1.427 56.650 55.300 -0.127 0.000 1.110 75 M CB -1.212 31.353 32.600 -0.059 0.000 1.374 75 M HN 0.291 nan 8.290 nan 0.000 0.411 76 K N 0.946 121.219 120.400 -0.212 0.000 2.032 76 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 76 K C 1.859 178.249 176.600 -0.349 0.000 1.048 76 K CA 1.450 57.597 56.287 -0.234 0.000 0.927 76 K CB -0.392 31.963 32.500 -0.241 0.000 0.712 76 K HN 0.334 nan 8.250 nan 0.000 0.441 77 I N 1.130 121.327 120.570 -0.623 0.000 2.179 77 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 77 I C 2.295 178.175 176.117 -0.395 0.000 1.088 77 I CA 1.043 61.842 61.300 -0.835 0.000 1.357 77 I CB -0.197 37.164 38.000 -1.065 0.000 1.051 77 I HN 0.115 nan 8.210 nan 0.000 0.409 78 L N 0.243 121.297 121.223 -0.282 0.000 2.291 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 78 L C 2.132 178.944 176.870 -0.097 0.000 1.120 78 L CA 1.063 55.812 54.840 -0.151 0.000 0.799 78 L CB -0.440 41.540 42.059 -0.132 0.000 0.925 78 L HN 0.176 nan 8.230 nan 0.000 0.446 79 K N -0.183 120.154 120.400 -0.104 0.000 2.459 79 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 79 K C 1.973 178.555 176.600 -0.029 0.000 1.030 79 K CA 0.563 56.815 56.287 -0.059 0.000 1.026 79 K CB 0.226 32.693 32.500 -0.056 0.000 0.809 79 K HN 0.275 nan 8.250 nan 0.000 0.504 80 V N -1.173 118.730 119.914 -0.019 0.000 2.427 80 V HA -0.017 4.103 4.120 -0.000 0.000 0.248 80 V C 0.994 177.108 176.094 0.033 0.000 1.051 80 V CA 0.884 63.206 62.300 0.037 0.000 1.048 80 V CB -0.679 31.219 31.823 0.125 0.000 0.666 80 V HN 0.088 nan 8.190 nan 0.000 0.456 81 A N 0.767 123.601 122.820 0.024 0.000 2.289 81 A HA 0.602 4.922 4.320 -0.000 0.000 0.298 81 A C 0.957 178.544 177.584 0.005 0.000 1.208 81 A CA -0.624 51.424 52.037 0.018 0.000 0.845 81 A CB 0.764 19.776 19.000 0.021 0.000 1.125 81 A HN 0.305 nan 8.150 nan 0.000 0.517 82 K N 1.730 122.132 120.400 0.003 0.000 2.356 82 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 82 K C 0.667 177.264 176.600 -0.005 0.000 1.037 82 K CA 0.789 57.074 56.287 -0.003 0.000 1.014 82 K CB 0.165 32.663 32.500 -0.002 0.000 0.815 82 K HN 0.736 nan 8.250 nan 0.000 0.507 83 R N 0.452 120.949 120.500 -0.004 0.000 2.943 83 R HA 0.302 4.642 4.340 -0.000 0.000 0.246 83 R C -0.287 176.008 176.300 -0.009 0.000 1.201 83 R CA -0.884 55.211 56.100 -0.007 0.000 1.056 83 R CB 1.091 31.386 30.300 -0.007 0.000 1.243 83 R HN -0.164 nan 8.270 nan 0.000 0.498 84 K N 1.823 122.214 120.400 -0.016 0.000 2.436 84 K HA -0.018 4.302 4.320 -0.000 0.000 0.282 84 K C -0.878 175.707 176.600 -0.024 0.000 1.044 84 K CA 0.850 57.122 56.287 -0.025 0.000 1.028 84 K CB 0.359 32.837 32.500 -0.037 0.000 0.919 84 K HN 0.403 nan 8.250 nan 0.000 0.474 85 E N 2.260 122.447 120.200 -0.021 0.000 2.356 85 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 85 E C -1.252 175.339 176.600 -0.015 0.000 0.904 85 E CA -1.057 55.336 56.400 -0.013 0.000 0.757 85 E CB 1.923 31.627 29.700 0.007 0.000 1.232 85 E HN 0.714 nan 8.360 nan 0.000 0.442 86 A N 2.595 125.406 122.820 -0.016 0.000 2.386 86 A HA 0.492 4.812 4.320 -0.000 0.000 0.248 86 A C -0.273 177.335 177.584 0.040 0.000 1.082 86 A CA -0.190 51.843 52.037 -0.008 0.000 0.789 86 A CB 0.333 19.327 19.000 -0.011 0.000 1.025 86 A HN 0.621 nan 8.150 nan 0.000 0.490 87 I N 0.492 121.111 120.570 0.082 0.000 2.465 87 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 87 I C -0.353 175.830 176.117 0.110 0.000 1.014 87 I CA -0.372 60.989 61.300 0.102 0.000 1.093 87 I CB 1.381 39.456 38.000 0.125 0.000 1.267 87 I HN 0.828 nan 8.210 nan 0.000 0.431 88 E N 8.054 128.291 120.200 0.061 0.000 2.171 88 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 88 E C -1.571 175.010 176.600 -0.031 0.000 0.916 88 E CA -0.711 55.700 56.400 0.019 0.000 0.774 88 E CB 1.638 31.333 29.700 -0.008 0.000 1.128 88 E HN 0.592 nan 8.360 nan 0.000 0.403 89 I N 3.341 123.850 120.570 -0.100 0.000 2.389 89 I HA 0.597 4.767 4.170 -0.000 0.000 0.288 89 I C -0.415 175.473 176.117 -0.382 0.000 0.999 89 I CA -0.573 60.582 61.300 -0.241 0.000 1.129 89 I CB 1.785 39.635 38.000 -0.249 0.000 1.288 89 I HN 0.531 nan 8.210 nan 0.000 0.444 90 A N 4.178 126.771 122.820 -0.379 0.000 2.556 90 A HA 0.883 5.203 4.320 -0.000 0.000 0.294 90 A C -1.003 176.332 177.584 -0.415 0.000 1.091 90 A CA -0.603 51.193 52.037 -0.401 0.000 0.704 90 A CB 2.233 21.081 19.000 -0.253 0.000 1.300 90 A HN 0.539 nan 8.150 nan 0.000 0.406 91 S N -0.306 115.125 115.700 -0.449 0.000 2.566 91 S HA 0.522 4.992 4.470 -0.000 0.000 0.273 91 S C -0.746 173.726 174.600 -0.213 0.000 1.157 91 S CA -0.369 57.639 58.200 -0.321 0.000 0.938 91 S CB 1.354 64.296 63.200 -0.430 0.000 1.087 91 S HN 0.589 nan 8.310 nan 0.000 0.474 92 E N 1.635 121.774 120.200 -0.101 0.000 2.526 92 E HA 0.230 4.580 4.350 -0.000 0.000 0.208 92 E C -0.231 176.367 176.600 -0.003 0.000 0.997 92 E CA 0.110 56.475 56.400 -0.058 0.000 0.961 92 E CB 1.268 30.936 29.700 -0.053 0.000 1.030 92 E HN 0.416 nan 8.360 nan 0.000 0.483 93 S N 1.070 116.788 115.700 0.030 0.000 2.571 93 S HA 0.335 4.805 4.470 -0.000 0.000 0.284 93 S C -2.192 172.488 174.600 0.132 0.000 1.128 93 S CA -1.609 56.630 58.200 0.065 0.000 0.970 93 S CB 1.629 64.855 63.200 0.045 0.000 1.039 93 S HN -0.254 nan 8.310 nan 0.000 0.485 94 P HA -0.108 nan 4.420 nan 0.000 0.220 94 P C 0.472 177.841 177.300 0.115 0.000 1.144 94 P CA 1.210 64.401 63.100 0.151 0.000 0.800 94 P CB -0.164 31.572 31.700 0.060 0.000 0.772 95 D N -0.806 119.651 120.400 0.095 0.000 2.349 95 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 95 D C 0.275 176.643 176.300 0.114 0.000 1.016 95 D CA 0.125 54.177 54.000 0.086 0.000 0.870 95 D CB -0.374 40.461 40.800 0.058 0.000 0.917 95 D HN 0.177 nan 8.370 nan 0.000 0.524 96 S N -0.969 114.809 115.700 0.131 0.000 2.541 96 S HA 0.687 5.157 4.470 -0.000 0.000 0.280 96 S C -0.829 173.834 174.600 0.105 0.000 1.112 96 S CA -0.910 57.359 58.200 0.115 0.000 0.925 96 S CB 2.344 65.586 63.200 0.070 0.000 1.067 96 S HN -0.065 nan 8.310 nan 0.000 0.479 97 V N 2.693 122.648 119.914 0.068 0.000 2.735 97 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 97 V C -1.093 174.968 176.094 -0.056 0.000 1.061 97 V CA -0.823 61.431 62.300 -0.077 0.000 0.913 97 V CB 1.785 33.450 31.823 -0.264 0.000 1.005 97 V HN 0.878 nan 8.190 nan 0.000 0.428 98 I N 5.037 125.541 120.570 -0.110 0.000 2.406 98 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 98 I C -0.322 175.757 176.117 -0.064 0.000 0.999 98 I CA -0.690 60.583 61.300 -0.044 0.000 1.124 98 I CB 1.503 39.475 38.000 -0.045 0.000 1.289 98 I HN 0.420 nan 8.210 nan 0.000 0.441 99 I N 5.844 126.436 120.570 0.037 0.000 2.389 99 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 99 I C -0.369 175.839 176.117 0.152 0.000 0.999 99 I CA -0.434 60.900 61.300 0.057 0.000 1.129 99 I CB 1.598 39.637 38.000 0.065 0.000 1.288 99 I HN 0.495 nan 8.210 nan 0.000 0.444 100 N N 6.564 125.316 118.700 0.087 0.000 2.392 100 N HA 0.485 5.225 4.740 -0.000 0.000 0.283 100 N C -1.055 174.517 175.510 0.102 0.000 1.003 100 N CA -0.557 52.546 53.050 0.089 0.000 0.892 100 N CB 1.708 40.212 38.487 0.027 0.000 1.193 100 N HN 0.325 nan 8.380 nan 0.000 0.487 101 I N 3.475 124.126 120.570 0.135 0.000 2.312 101 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 101 I C -0.220 175.933 176.117 0.060 0.000 1.008 101 I CA -0.453 60.912 61.300 0.109 0.000 1.226 101 I CB 0.386 38.481 38.000 0.160 0.000 1.371 101 I HN 0.472 nan 8.210 nan 0.000 0.468 102 I N 5.748 126.341 120.570 0.038 0.000 2.355 102 I HA 0.721 4.891 4.170 -0.000 0.000 0.288 102 I C 0.674 176.796 176.117 0.008 0.000 0.999 102 I CA 0.060 61.370 61.300 0.017 0.000 1.163 102 I CB 1.681 39.688 38.000 0.011 0.000 1.316 102 I HN 0.810 nan 8.210 nan 0.000 0.454 103 G N 3.086 111.888 108.800 0.004 0.000 2.470 103 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.145 103 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.145 103 G C 0.251 175.150 174.900 -0.002 0.000 1.223 103 G CA 0.226 45.325 45.100 -0.002 0.000 1.058 103 G HN 0.374 nan 8.290 nan 0.000 0.469 104 S N -0.316 115.383 115.700 -0.003 0.000 2.351 104 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 104 S C 1.352 175.951 174.600 -0.001 0.000 1.035 104 S CA 2.336 60.535 58.200 -0.003 0.000 1.031 104 S CB -0.492 62.706 63.200 -0.003 0.000 0.928 104 S HN 0.765 nan 8.310 nan 0.000 0.433 105 T N 3.313 117.870 114.554 0.005 0.000 2.863 105 T HA 0.188 4.538 4.350 -0.000 0.000 0.299 105 T C -0.316 174.391 174.700 0.013 0.000 0.973 105 T CA -0.225 61.881 62.100 0.010 0.000 0.994 105 T CB -0.226 68.654 68.868 0.020 0.000 0.961 105 T HN 0.243 nan 8.240 nan 0.000 0.552 106 N N 3.920 122.618 118.700 -0.003 0.000 2.422 106 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 106 N C -0.652 174.835 175.510 -0.038 0.000 1.007 106 N CA -0.480 52.563 53.050 -0.011 0.000 0.941 106 N CB 0.583 39.059 38.487 -0.018 0.000 1.115 106 N HN 0.398 nan 8.380 nan 0.000 0.492 107 R N 2.202 122.676 120.500 -0.042 0.000 2.515 107 R HA 0.190 4.530 4.340 -0.000 0.000 0.278 107 R C -1.053 175.135 176.300 -0.188 0.000 1.107 107 R CA -0.582 55.420 56.100 -0.164 0.000 0.945 107 R CB 1.817 32.046 30.300 -0.120 0.000 1.219 107 R HN 0.637 nan 8.270 nan 0.000 0.434 108 E N 3.348 123.361 120.200 -0.311 0.000 2.183 108 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 108 E C -1.225 175.150 176.600 -0.374 0.000 0.919 108 E CA -0.504 55.781 56.400 -0.192 0.000 0.781 108 E CB 1.042 30.678 29.700 -0.107 0.000 1.140 108 E HN 0.317 nan 8.360 nan 0.000 0.402 109 F N 2.931 122.896 119.950 0.025 0.000 2.477 109 F HA 0.379 4.906 4.527 -0.000 0.000 0.335 109 F C 0.194 176.039 175.800 0.076 0.000 1.130 109 F CA -0.891 57.151 58.000 0.071 0.000 0.948 109 F CB 1.637 40.676 39.000 0.065 0.000 1.154 109 F HN 0.288 nan 8.300 nan 0.000 0.439 110 N N 3.426 122.271 118.700 0.242 0.000 2.446 110 N HA 0.552 5.292 4.740 -0.000 0.000 0.265 110 N C -1.267 174.365 175.510 0.202 0.000 0.975 110 N CA -0.245 52.902 53.050 0.162 0.000 0.928 110 N CB 2.533 41.074 38.487 0.089 0.000 1.160 110 N HN 0.450 nan 8.380 nan 0.000 0.495 111 V N 0.347 120.381 119.914 0.200 0.000 2.962 111 V HA 0.630 4.750 4.120 -0.000 0.000 0.313 111 V C -0.018 176.187 176.094 0.185 0.000 1.099 111 V CA -1.265 61.170 62.300 0.226 0.000 0.971 111 V CB 2.299 34.339 31.823 0.361 0.000 1.028 111 V HN 0.569 nan 8.190 nan 0.000 0.430 112 R N 1.982 122.578 120.500 0.160 0.000 2.438 112 R HA 0.344 4.684 4.340 -0.000 0.000 0.287 112 R C -0.373 176.062 176.300 0.224 0.000 1.077 112 R CA -0.403 55.788 56.100 0.151 0.000 1.034 112 R CB 0.339 30.696 30.300 0.095 0.000 0.993 112 R HN 0.785 nan 8.270 nan 0.000 0.459 113 N N 3.840 122.674 118.700 0.223 0.000 2.402 113 N HA 0.106 4.846 4.740 -0.000 0.000 0.252 113 N C -0.519 175.091 175.510 0.167 0.000 1.118 113 N CA -0.269 52.954 53.050 0.287 0.000 0.945 113 N CB 0.410 39.051 38.487 0.257 0.000 1.147 113 N HN 0.527 nan 8.380 nan 0.000 0.495 114 L N 1.556 122.868 121.223 0.148 0.000 2.426 114 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 114 L C 0.816 177.690 176.870 0.007 0.000 1.169 114 L CA -0.407 54.464 54.840 0.051 0.000 0.836 114 L CB 0.455 42.520 42.059 0.010 0.000 1.112 114 L HN 0.471 nan 8.230 nan 0.000 0.465 115 E N 2.735 122.931 120.200 -0.007 0.000 2.052 115 E HA 0.271 4.621 4.350 -0.000 0.000 0.283 115 E C -1.162 175.414 176.600 -0.041 0.000 1.071 115 E CA -0.280 56.104 56.400 -0.026 0.000 0.851 115 E CB 0.802 30.491 29.700 -0.018 0.000 1.066 115 E HN 0.248 nan 8.360 nan 0.000 0.396 116 V N 4.085 123.962 119.914 -0.062 0.000 2.398 116 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 116 V C 0.150 176.208 176.094 -0.060 0.000 1.026 116 V CA -0.941 61.313 62.300 -0.077 0.000 0.868 116 V CB 1.757 33.499 31.823 -0.134 0.000 0.982 116 V HN 0.683 nan 8.190 nan 0.000 0.443 117 S N 3.962 119.635 115.700 -0.045 0.000 2.673 117 S HA -0.004 4.466 4.470 -0.000 0.000 0.308 117 S C 0.175 174.753 174.600 -0.037 0.000 1.246 117 S CA -0.117 58.063 58.200 -0.033 0.000 1.077 117 S CB -0.159 63.028 63.200 -0.022 0.000 0.814 117 S HN 0.825 nan 8.310 nan 0.000 0.503 118 E N 2.529 122.710 120.200 -0.032 0.000 2.351 118 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 118 E C 0.038 176.621 176.600 -0.030 0.000 1.031 118 E CA -0.026 56.355 56.400 -0.032 0.000 0.911 118 E CB 0.227 29.912 29.700 -0.026 0.000 0.986 118 E HN 0.526 nan 8.360 nan 0.000 0.446 119 Q N 1.988 121.768 119.800 -0.033 0.000 2.243 119 Q HA 0.124 4.464 4.340 -0.000 0.000 0.252 119 Q C -0.709 175.261 176.000 -0.050 0.000 0.909 119 Q CA -0.740 55.039 55.803 -0.039 0.000 0.922 119 Q CB 0.841 29.558 28.738 -0.035 0.000 1.215 119 Q HN 0.427 nan 8.270 nan 0.000 0.427 120 E N 3.523 123.683 120.200 -0.067 0.000 2.180 120 E HA 0.158 4.508 4.350 -0.000 0.000 0.283 120 E C -0.979 175.565 176.600 -0.093 0.000 1.061 120 E CA -0.249 56.109 56.400 -0.070 0.000 0.861 120 E CB 0.425 30.084 29.700 -0.068 0.000 1.056 120 E HN 0.409 nan 8.360 nan 0.000 0.407 121 I N 6.867 127.397 120.570 -0.067 0.000 2.331 121 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 121 I C -1.854 174.227 176.117 -0.060 0.000 0.998 121 I CA -2.770 58.492 61.300 -0.064 0.000 1.267 121 I CB 0.563 38.542 38.000 -0.036 0.000 1.386 121 I HN 0.473 nan 8.210 nan 0.000 0.476 122 P HA 0.165 nan 4.420 nan 0.000 0.269 122 P C -0.704 176.571 177.300 -0.041 0.000 1.209 122 P CA -0.135 62.931 63.100 -0.055 0.000 0.776 122 P CB 0.560 32.226 31.700 -0.057 0.000 0.876 123 E N 2.237 122.414 120.200 -0.039 0.000 2.101 123 E HA 0.337 4.687 4.350 -0.000 0.000 0.260 123 E C -0.101 176.473 176.600 -0.042 0.000 0.897 123 E CA -0.346 56.032 56.400 -0.037 0.000 0.744 123 E CB 0.463 30.142 29.700 -0.033 0.000 1.140 123 E HN 0.374 nan 8.360 nan 0.000 0.419 124 I N -0.719 119.823 120.570 -0.047 0.000 3.170 124 I HA 0.402 4.572 4.170 -0.000 0.000 0.312 124 I C 1.024 177.090 176.117 -0.085 0.000 1.085 124 I CA -1.287 59.978 61.300 -0.059 0.000 0.999 124 I CB 0.956 38.926 38.000 -0.051 0.000 1.233 124 I HN 0.223 nan 8.210 nan 0.000 0.467 125 N N 2.973 121.608 118.700 -0.108 0.000 2.010 125 N HA -0.249 4.491 4.740 -0.000 0.000 0.184 125 N C 0.716 176.083 175.510 -0.239 0.000 1.060 125 N CA 1.472 54.425 53.050 -0.162 0.000 0.914 125 N CB -0.776 37.608 38.487 -0.171 0.000 1.046 125 N HN 0.835 nan 8.380 nan 0.000 0.603 126 L N -1.595 119.377 121.223 -0.419 0.000 3.598 126 L HA -0.196 4.144 4.340 -0.000 0.000 0.422 126 L C -0.154 176.325 176.870 -0.652 0.000 1.262 126 L CA 0.222 54.636 54.840 -0.709 0.000 0.889 126 L CB -1.972 39.915 42.059 -0.286 0.000 1.857 126 L HN 0.723 nan 8.230 nan 0.000 0.858 127 Q N 0.983 120.428 119.800 -0.592 0.000 2.400 127 Q HA 0.550 4.890 4.340 -0.000 0.000 0.255 127 Q C -0.663 175.054 176.000 -0.471 0.000 1.008 127 Q CA -0.497 55.069 55.803 -0.395 0.000 0.841 127 Q CB 0.752 29.353 28.738 -0.228 0.000 1.220 127 Q HN 0.257 nan 8.270 nan 0.000 0.474 128 F N 1.743 121.627 119.950 -0.109 0.000 2.399 128 F HA 0.232 4.759 4.527 -0.000 0.000 0.328 128 F C 1.170 176.850 175.800 -0.200 0.000 1.084 128 F CA -0.581 57.332 58.000 -0.144 0.000 1.053 128 F CB 1.183 40.089 39.000 -0.157 0.000 1.209 128 F HN 0.546 nan 8.300 nan 0.000 0.502 129 D N 1.100 121.463 120.400 -0.062 0.000 2.249 129 D HA 0.158 4.798 4.640 -0.000 0.000 0.205 129 D C 0.289 176.391 176.300 -0.331 0.000 0.962 129 D CA 1.345 55.214 54.000 -0.218 0.000 0.860 129 D CB 0.523 41.187 40.800 -0.228 0.000 0.955 129 D HN 0.218 nan 8.370 nan 0.000 0.505 130 I N -0.597 119.721 120.570 -0.419 0.000 2.722 130 I HA 0.227 4.397 4.170 -0.000 0.000 0.295 130 I C -0.748 175.128 176.117 -0.400 0.000 1.161 130 I CA -0.562 60.463 61.300 -0.458 0.000 1.032 130 I CB 2.673 40.257 38.000 -0.693 0.000 1.244 130 I HN -0.323 nan 8.210 nan 0.000 0.421 131 S N 3.275 118.849 115.700 -0.210 0.000 2.541 131 S HA 0.936 5.406 4.470 -0.000 0.000 0.280 131 S C -1.404 173.152 174.600 -0.072 0.000 1.112 131 S CA -0.342 57.758 58.200 -0.167 0.000 0.925 131 S CB 1.826 64.940 63.200 -0.144 0.000 1.067 131 S HN 0.784 nan 8.310 nan 0.000 0.479 132 A N 2.100 124.888 122.820 -0.054 0.000 2.574 132 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 132 A C -0.701 176.852 177.584 -0.050 0.000 1.062 132 A CA -0.595 51.432 52.037 -0.016 0.000 0.686 132 A CB 1.856 20.883 19.000 0.045 0.000 1.285 132 A HN 0.620 nan 8.150 nan 0.000 0.403 133 T N 2.251 116.790 114.554 -0.025 0.000 2.756 133 T HA 0.630 4.980 4.350 -0.000 0.000 0.290 133 T C -0.367 174.383 174.700 0.085 0.000 0.985 133 T CA -0.232 61.862 62.100 -0.010 0.000 0.955 133 T CB -0.619 68.230 68.868 -0.032 0.000 0.930 133 T HN 0.982 nan 8.240 nan 0.000 0.451 134 I N 1.627 122.228 120.570 0.052 0.000 2.892 134 I HA 0.691 4.861 4.170 -0.000 0.000 0.306 134 I C 0.192 176.321 176.117 0.020 0.000 1.078 134 I CA -1.151 60.163 61.300 0.023 0.000 1.032 134 I CB 2.058 39.757 38.000 -0.501 0.000 1.229 134 I HN 0.469 nan 8.210 nan 0.000 0.435 135 S N 2.580 118.282 115.700 0.003 0.000 2.575 135 S HA 0.028 4.498 4.470 -0.000 0.000 0.295 135 S C 1.087 175.658 174.600 -0.049 0.000 1.267 135 S CA 0.154 58.216 58.200 -0.230 0.000 1.074 135 S CB 0.274 63.485 63.200 0.018 0.000 0.829 135 S HN 0.726 nan 8.310 nan 0.000 0.497 136 S N 4.034 119.662 115.700 -0.119 0.000 2.383 136 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 136 S C 1.386 176.076 174.600 0.150 0.000 1.026 136 S CA 1.146 59.390 58.200 0.073 0.000 0.981 136 S CB -0.336 62.908 63.200 0.075 0.000 0.818 136 S HN 0.810 nan 8.310 nan 0.000 0.472 137 D N 1.214 121.651 120.400 0.061 0.000 2.117 137 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 137 D C 2.170 178.545 176.300 0.124 0.000 0.987 137 D CA 1.244 55.285 54.000 0.069 0.000 0.829 137 D CB -0.824 39.986 40.800 0.017 0.000 0.961 137 D HN 0.447 nan 8.370 nan 0.000 0.460 138 G N 0.064 108.979 108.800 0.192 0.000 2.418 138 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 138 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 138 G C 1.531 176.690 174.900 0.432 0.000 1.158 138 G CA 0.430 45.706 45.100 0.293 0.000 0.771 138 G HN 0.257 nan 8.290 nan 0.000 0.545 139 F N 1.584 121.715 119.950 0.302 0.000 2.102 139 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 139 F C 2.608 178.490 175.800 0.138 0.000 1.105 139 F CA 2.136 60.256 58.000 0.200 0.000 1.239 139 F CB -0.214 38.805 39.000 0.031 0.000 0.991 139 F HN 0.141 nan 8.300 nan 0.000 0.474 140 K N -0.010 120.470 120.400 0.134 0.000 2.044 140 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 140 K C 2.228 178.794 176.600 -0.057 0.000 1.049 140 K CA 2.007 58.295 56.287 0.001 0.000 0.927 140 K CB -0.437 32.110 32.500 0.079 0.000 0.713 140 K HN 0.286 nan 8.250 nan 0.000 0.443 141 S N 0.392 116.091 115.700 -0.001 0.000 2.370 141 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 141 S C 2.012 176.584 174.600 -0.046 0.000 1.033 141 S CA 1.236 59.425 58.200 -0.019 0.000 1.011 141 S CB -0.359 62.840 63.200 -0.002 0.000 0.852 141 S HN 0.555 nan 8.310 nan 0.000 0.457 142 A N 1.818 124.613 122.820 -0.042 0.000 1.877 142 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 142 A C 2.014 179.525 177.584 -0.121 0.000 1.186 142 A CA 1.198 53.203 52.037 -0.053 0.000 0.620 142 A CB -0.605 18.418 19.000 0.040 0.000 0.822 142 A HN 0.403 nan 8.150 nan 0.000 0.443 143 I N 0.420 120.839 120.570 -0.251 0.000 2.226 143 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 143 I C 2.585 178.629 176.117 -0.122 0.000 1.100 143 I CA 1.669 62.825 61.300 -0.239 0.000 1.374 143 I CB -1.639 36.123 38.000 -0.397 0.000 1.057 143 I HN 0.224 nan 8.210 nan 0.000 0.413 144 S N 0.833 116.471 115.700 -0.105 0.000 2.359 144 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 144 S C 1.818 176.392 174.600 -0.045 0.000 1.035 144 S CA 1.506 59.670 58.200 -0.061 0.000 1.018 144 S CB -0.275 62.896 63.200 -0.049 0.000 0.876 144 S HN 0.557 nan 8.310 nan 0.000 0.448 145 E N 0.719 120.892 120.200 -0.044 0.000 2.072 145 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 145 E C 2.128 178.712 176.600 -0.026 0.000 0.982 145 E CA 1.019 57.400 56.400 -0.031 0.000 0.803 145 E CB -0.332 29.350 29.700 -0.030 0.000 0.755 145 E HN 0.247 nan 8.360 nan 0.000 0.453 146 V N 1.475 121.371 119.914 -0.029 0.000 2.332 146 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 146 V C 2.232 178.319 176.094 -0.011 0.000 1.055 146 V CA 1.990 64.280 62.300 -0.017 0.000 1.038 146 V CB -0.511 31.304 31.823 -0.014 0.000 0.651 146 V HN 0.216 nan 8.190 nan 0.000 0.450 147 S N 0.311 116.000 115.700 -0.018 0.000 2.440 147 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 147 S C 2.142 176.738 174.600 -0.007 0.000 1.010 147 S CA 1.752 59.946 58.200 -0.009 0.000 0.972 147 S CB -0.498 62.694 63.200 -0.014 0.000 0.774 147 S HN 0.905 nan 8.310 nan 0.000 0.501 148 T N -0.033 114.515 114.554 -0.011 0.000 2.962 148 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 148 T C 1.663 176.360 174.700 -0.004 0.000 1.088 148 T CA 1.251 63.346 62.100 -0.009 0.000 1.127 148 T CB -0.408 68.453 68.868 -0.011 0.000 0.883 148 T HN 0.408 nan 8.240 nan 0.000 0.493 149 V N -3.353 116.560 119.914 -0.002 0.000 3.359 149 V HA 0.472 4.592 4.120 -0.000 0.000 0.245 149 V C 0.743 176.840 176.094 0.004 0.000 1.247 149 V CA 0.402 62.702 62.300 0.000 0.000 1.145 149 V CB 0.288 32.110 31.823 -0.001 0.000 0.906 149 V HN 0.501 nan 8.190 nan 0.000 0.464 150 T N -0.537 114.021 114.554 0.007 0.000 2.853 150 T HA 0.387 4.737 4.350 -0.000 0.000 0.311 150 T C -0.661 174.052 174.700 0.021 0.000 1.307 150 T CA 0.296 62.403 62.100 0.013 0.000 1.019 150 T CB 1.986 70.862 68.868 0.012 0.000 1.264 150 T HN 0.253 nan 8.240 nan 0.000 0.497 151 D N 1.195 121.613 120.400 0.029 0.000 2.340 151 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 151 D C -0.079 176.254 176.300 0.054 0.000 1.039 151 D CA 0.196 54.225 54.000 0.048 0.000 0.866 151 D CB 0.173 41.007 40.800 0.057 0.000 0.913 151 D HN 0.318 nan 8.370 nan 0.000 0.523 152 N N 0.628 119.349 118.700 0.036 0.000 2.527 152 N HA 0.151 4.891 4.740 -0.000 0.000 0.236 152 N C -1.053 174.476 175.510 0.031 0.000 0.999 152 N CA -0.246 52.820 53.050 0.027 0.000 0.935 152 N CB 1.884 40.375 38.487 0.007 0.000 1.132 152 N HN -0.119 nan 8.380 nan 0.000 0.511 153 V N 2.344 122.293 119.914 0.057 0.000 2.407 153 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 153 V C 0.519 176.656 176.094 0.072 0.000 1.037 153 V CA -0.763 61.579 62.300 0.070 0.000 0.900 153 V CB 1.645 33.530 31.823 0.103 0.000 0.983 153 V HN 0.219 nan 8.190 nan 0.000 0.459 154 V N 5.895 125.836 119.914 0.045 0.000 2.427 154 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 154 V C -0.048 176.066 176.094 0.033 0.000 1.034 154 V CA -0.437 61.878 62.300 0.026 0.000 0.893 154 V CB 1.857 33.691 31.823 0.018 0.000 0.982 154 V HN 0.629 nan 8.190 nan 0.000 0.452 155 V N 4.767 124.676 119.914 -0.008 0.000 2.384 155 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 155 V C -0.132 175.823 176.094 -0.230 0.000 1.020 155 V CA -0.532 61.643 62.300 -0.208 0.000 0.850 155 V CB 1.597 33.116 31.823 -0.507 0.000 0.987 155 V HN 0.964 nan 8.190 nan 0.000 0.436 156 E N 3.146 123.322 120.200 -0.041 0.000 2.210 156 E HA 0.710 5.060 4.350 -0.000 0.000 0.266 156 E C -0.369 176.433 176.600 0.337 0.000 0.883 156 E CA -0.575 55.922 56.400 0.162 0.000 0.761 156 E CB 2.091 31.891 29.700 0.167 0.000 1.156 156 E HN 0.815 nan 8.360 nan 0.000 0.412 157 G N 2.889 111.953 108.800 0.440 0.000 2.513 157 G HA2 0.506 4.466 3.960 -0.000 0.000 0.317 157 G HA3 0.506 4.466 3.960 -0.000 0.000 0.317 157 G C -1.423 173.559 174.900 0.137 0.000 1.277 157 G CA -0.305 45.044 45.100 0.415 0.000 0.955 157 G HN 0.582 nan 8.290 nan 0.000 0.484 158 H N -0.144 119.089 119.070 0.272 0.000 2.869 158 H HA 0.322 4.878 4.556 -0.000 0.000 0.342 158 H C 0.938 176.207 175.328 -0.099 0.000 1.250 158 H CA -0.686 55.445 56.048 0.138 0.000 1.217 158 H CB 2.112 31.903 29.762 0.050 0.000 1.917 158 H HN 0.523 nan 8.280 nan 0.000 0.586 159 E N 0.231 120.154 120.200 -0.461 0.000 2.160 159 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 159 E C 0.241 176.707 176.600 -0.222 0.000 0.991 159 E CA 1.683 57.616 56.400 -0.778 0.000 0.810 159 E CB 0.135 29.395 29.700 -0.732 0.000 0.742 159 E HN 0.578 nan 8.360 nan 0.000 0.466 160 D N -1.017 119.344 120.400 -0.065 0.000 2.520 160 D HA 0.022 4.662 4.640 -0.000 0.000 0.223 160 D C 0.288 176.630 176.300 0.069 0.000 1.186 160 D CA -0.176 53.822 54.000 -0.003 0.000 0.821 160 D CB 0.200 40.981 40.800 -0.031 0.000 1.072 160 D HN 0.101 nan 8.370 nan 0.000 0.518 161 R N -0.522 120.060 120.500 0.137 0.000 2.710 161 R HA 0.589 4.929 4.340 -0.000 0.000 0.270 161 R C -1.614 174.854 176.300 0.280 0.000 1.021 161 R CA -0.887 55.328 56.100 0.190 0.000 0.889 161 R CB 1.047 31.431 30.300 0.141 0.000 1.243 161 R HN -0.205 nan 8.270 nan 0.000 0.464 162 I N 2.915 123.676 120.570 0.317 0.000 2.433 162 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 162 I C -0.295 176.065 176.117 0.406 0.000 1.001 162 I CA -1.025 60.489 61.300 0.357 0.000 1.119 162 I CB 1.688 39.858 38.000 0.283 0.000 1.289 162 I HN 0.560 nan 8.210 nan 0.000 0.438 163 L N 6.513 127.928 121.223 0.319 0.000 2.346 163 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 163 L C -0.514 176.490 176.870 0.222 0.000 1.006 163 L CA -0.660 54.339 54.840 0.265 0.000 0.817 163 L CB 2.529 44.702 42.059 0.191 0.000 1.272 163 L HN 0.368 nan 8.230 nan 0.000 0.421 164 I N 3.759 124.476 120.570 0.245 0.000 2.418 164 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 164 I C -0.595 175.579 176.117 0.094 0.000 1.008 164 I CA -0.513 60.889 61.300 0.170 0.000 1.104 164 I CB 1.631 39.776 38.000 0.242 0.000 1.264 164 I HN 0.631 nan 8.210 nan 0.000 0.438 165 K N 4.671 125.108 120.400 0.062 0.000 2.536 165 K HA 0.834 5.154 4.320 -0.000 0.000 0.269 165 K C -1.136 175.481 176.600 0.028 0.000 0.965 165 K CA -0.979 55.332 56.287 0.039 0.000 0.860 165 K CB 2.088 34.613 32.500 0.042 0.000 1.423 165 K HN 0.447 nan 8.250 nan 0.000 0.438 166 A N 1.263 124.094 122.820 0.018 0.000 2.450 166 A HA 0.091 4.411 4.320 -0.000 0.000 0.255 166 A C -0.039 177.554 177.584 0.015 0.000 1.096 166 A CA -0.147 51.899 52.037 0.014 0.000 0.778 166 A CB 0.000 19.006 19.000 0.008 0.000 1.031 166 A HN 0.807 nan 8.150 nan 0.000 0.494 167 E N 1.813 122.020 120.200 0.013 0.000 2.415 167 E HA 0.385 4.735 4.350 -0.000 0.000 0.263 167 E C 0.932 177.537 176.600 0.008 0.000 0.995 167 E CA 1.177 57.582 56.400 0.008 0.000 0.915 167 E CB 0.181 29.882 29.700 0.001 0.000 0.951 167 E HN 1.458 nan 8.360 nan 0.000 0.449 168 G N 3.934 112.739 108.800 0.009 0.000 2.472 168 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.205 168 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.205 168 G C 0.163 175.068 174.900 0.008 0.000 1.270 168 G CA -0.028 45.077 45.100 0.008 0.000 0.974 168 G HN 0.649 nan 8.290 nan 0.000 0.542 169 E N 0.467 120.671 120.200 0.007 0.000 2.489 169 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 169 E C 2.464 179.066 176.600 0.005 0.000 1.057 169 E CA 0.832 57.236 56.400 0.006 0.000 0.866 169 E CB 0.107 29.810 29.700 0.005 0.000 0.916 169 E HN 0.593 nan 8.360 nan 0.000 0.500 170 S N 0.841 116.544 115.700 0.004 0.000 2.428 170 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 170 S C 0.866 175.467 174.600 0.001 0.000 1.014 170 S CA 0.448 58.650 58.200 0.002 0.000 0.957 170 S CB -0.118 63.083 63.200 0.001 0.000 0.784 170 S HN 0.286 nan 8.310 nan 0.000 0.499 171 E N -0.200 120.003 120.200 0.004 0.000 2.791 171 E HA -0.133 4.217 4.350 -0.000 0.000 0.271 171 E C -0.924 175.676 176.600 -0.000 0.000 1.044 171 E CA 0.445 56.847 56.400 0.004 0.000 0.814 171 E CB -2.163 27.539 29.700 0.003 0.000 1.400 171 E HN 0.468 nan 8.360 nan 0.000 0.423 172 V N 1.271 121.185 119.914 -0.001 0.000 2.521 172 V HA 0.173 4.293 4.120 -0.000 0.000 0.286 172 V C 0.490 176.583 176.094 -0.002 0.000 1.034 172 V CA 0.900 63.197 62.300 -0.006 0.000 1.045 172 V CB 1.109 32.928 31.823 -0.007 0.000 0.974 172 V HN 0.247 nan 8.190 nan 0.000 0.480 173 E N 4.024 124.218 120.200 -0.010 0.000 2.378 173 E HA 0.522 4.872 4.350 -0.000 0.000 0.283 173 E C -2.290 174.287 176.600 -0.040 0.000 0.979 173 E CA -0.526 55.870 56.400 -0.006 0.000 0.795 173 E CB 2.572 32.274 29.700 0.003 0.000 1.221 173 E HN 0.367 nan 8.360 nan 0.000 0.428 174 V N 3.230 123.113 119.914 -0.052 0.000 2.531 174 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 174 V C -0.393 175.562 176.094 -0.232 0.000 1.034 174 V CA -0.729 61.461 62.300 -0.183 0.000 0.865 174 V CB 1.672 33.357 31.823 -0.229 0.000 0.995 174 V HN 0.669 nan 8.190 nan 0.000 0.424 175 E N 3.658 123.676 120.200 -0.304 0.000 2.175 175 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 175 E C -1.736 174.629 176.600 -0.392 0.000 0.969 175 E CA -0.564 55.726 56.400 -0.184 0.000 0.796 175 E CB 1.128 30.785 29.700 -0.071 0.000 1.104 175 E HN 0.513 nan 8.360 nan 0.000 0.395 176 F N 3.181 123.178 119.950 0.079 0.000 2.402 176 F HA 0.361 4.888 4.527 -0.000 0.000 0.355 176 F C 0.354 176.204 175.800 0.083 0.000 1.123 176 F CA -0.352 57.700 58.000 0.086 0.000 1.021 176 F CB 1.639 40.705 39.000 0.110 0.000 1.160 176 F HN 0.412 nan 8.300 nan 0.000 0.451 177 S N 1.725 117.542 115.700 0.196 0.000 2.672 177 S HA 0.458 4.928 4.470 -0.000 0.000 0.271 177 S C 0.329 174.994 174.600 0.107 0.000 1.171 177 S CA -1.019 57.262 58.200 0.136 0.000 0.817 177 S CB 1.835 65.085 63.200 0.082 0.000 1.150 177 S HN 0.294 nan 8.310 nan 0.000 0.478 178 K N 0.730 121.177 120.400 0.077 0.000 2.148 178 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 178 K C 1.023 177.651 176.600 0.047 0.000 1.050 178 K CA 1.497 57.821 56.287 0.062 0.000 0.942 178 K CB -0.780 31.746 32.500 0.042 0.000 0.724 178 K HN 0.610 nan 8.250 nan 0.000 0.446 179 D N 0.352 120.773 120.400 0.034 0.000 2.117 179 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 179 D C 1.557 177.867 176.300 0.017 0.000 0.982 179 D CA 1.322 55.333 54.000 0.019 0.000 0.828 179 D CB -0.141 40.664 40.800 0.008 0.000 0.967 179 D HN 0.197 nan 8.370 nan 0.000 0.464 180 T N -1.396 113.169 114.554 0.018 0.000 3.043 180 T HA 0.224 4.574 4.350 -0.000 0.000 0.263 180 T C 1.610 176.326 174.700 0.027 0.000 1.094 180 T CA 0.944 63.044 62.100 0.000 0.000 1.127 180 T CB 0.278 69.121 68.868 -0.041 0.000 0.905 180 T HN 0.300 nan 8.240 nan 0.000 0.490 181 G N 0.659 109.499 108.800 0.067 0.000 2.176 181 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 181 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 181 G C 0.901 175.897 174.900 0.160 0.000 0.979 181 G CA 0.149 45.308 45.100 0.099 0.000 0.641 181 G HN 0.719 nan 8.290 nan 0.000 0.530 182 G N -0.752 108.163 108.800 0.193 0.000 3.042 182 G HA2 0.445 4.405 3.960 -0.000 0.000 0.212 182 G HA3 0.445 4.405 3.960 -0.000 0.000 0.212 182 G C 0.348 175.512 174.900 0.441 0.000 1.166 182 G CA 0.748 46.055 45.100 0.346 0.000 0.767 182 G HN 0.991 nan 8.290 nan 0.000 0.546 183 L N 0.204 121.621 121.223 0.324 0.000 2.319 183 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 183 L C 0.974 177.950 176.870 0.177 0.000 1.005 183 L CA -0.583 54.410 54.840 0.255 0.000 0.828 183 L CB 1.849 44.034 42.059 0.210 0.000 1.227 183 L HN 0.111 nan 8.230 nan 0.000 0.415 184 Q N 2.360 122.234 119.800 0.124 0.000 2.297 184 Q HA 0.134 4.474 4.340 -0.000 0.000 0.203 184 Q C -0.601 175.375 176.000 -0.040 0.000 0.931 184 Q CA 0.626 56.402 55.803 -0.045 0.000 0.885 184 Q CB 0.613 29.132 28.738 -0.366 0.000 0.991 184 Q HN 0.802 nan 8.270 nan 0.000 0.498 185 D N -0.806 119.589 120.400 -0.009 0.000 2.769 185 D HA 0.379 5.019 4.640 -0.000 0.000 0.219 185 D C -2.148 174.162 176.300 0.018 0.000 1.245 185 D CA -0.478 53.517 54.000 -0.008 0.000 0.801 185 D CB 1.680 42.457 40.800 -0.039 0.000 1.598 185 D HN 0.130 nan 8.370 nan 0.000 0.485 186 L N 2.216 123.458 121.223 0.031 0.000 2.438 186 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 186 L C -1.429 175.478 176.870 0.061 0.000 0.972 186 L CA -0.452 54.421 54.840 0.054 0.000 0.831 186 L CB 1.758 43.869 42.059 0.087 0.000 1.273 186 L HN 0.354 nan 8.230 nan 0.000 0.405 187 E N 4.892 125.121 120.200 0.049 0.000 2.092 187 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 187 E C -1.410 175.242 176.600 0.085 0.000 0.919 187 E CA -0.153 56.278 56.400 0.052 0.000 0.760 187 E CB 1.554 31.253 29.700 -0.002 0.000 1.106 187 E HN 0.340 nan 8.360 nan 0.000 0.408 188 F N 2.432 122.361 119.950 -0.036 0.000 2.426 188 F HA 0.387 4.914 4.527 -0.000 0.000 0.348 188 F C 0.838 176.615 175.800 -0.038 0.000 1.124 188 F CA -0.210 57.766 58.000 -0.039 0.000 1.008 188 F CB 1.680 40.674 39.000 -0.009 0.000 1.139 188 F HN 0.449 nan 8.300 nan 0.000 0.452 189 S N 4.145 119.447 115.700 -0.663 0.000 2.591 189 S HA 0.307 4.777 4.470 -0.000 0.000 0.235 189 S C -0.161 173.930 174.600 -0.848 0.000 1.074 189 S CA 0.083 57.955 58.200 -0.546 0.000 0.925 189 S CB 0.058 63.072 63.200 -0.310 0.000 0.818 189 S HN 0.663 nan 8.310 nan 0.000 0.535 190 K N 1.223 120.977 120.400 -1.076 0.000 2.557 190 K HA 0.269 4.589 4.320 -0.000 0.000 0.261 190 K C -1.660 174.605 176.600 -0.559 0.000 0.932 190 K CA -0.490 55.355 56.287 -0.736 0.000 0.829 190 K CB 1.679 33.979 32.500 -0.334 0.000 1.358 190 K HN 0.091 nan 8.250 nan 0.000 0.430 191 E N 1.258 121.400 120.200 -0.097 0.000 2.465 191 E HA 0.094 4.444 4.350 -0.000 0.000 0.260 191 E C -1.096 175.500 176.600 -0.006 0.000 0.980 191 E CA 0.633 57.095 56.400 0.104 0.000 0.927 191 E CB 0.769 30.550 29.700 0.136 0.000 0.934 191 E HN 0.424 nan 8.360 nan 0.000 0.459 192 S N 3.205 118.926 115.700 0.034 0.000 2.546 192 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 192 S C -1.151 173.599 174.600 0.249 0.000 1.121 192 S CA -0.856 57.416 58.200 0.120 0.000 0.887 192 S CB 1.787 65.039 63.200 0.087 0.000 1.094 192 S HN 0.424 nan 8.310 nan 0.000 0.474 193 K N 1.856 122.383 120.400 0.212 0.000 2.553 193 K HA 0.485 4.805 4.320 -0.000 0.000 0.250 193 K C -1.681 174.991 176.600 0.119 0.000 0.953 193 K CA -0.384 55.999 56.287 0.160 0.000 0.800 193 K CB 1.384 33.935 32.500 0.085 0.000 1.243 193 K HN 0.801 nan 8.250 nan 0.000 0.435 194 N N 0.993 119.737 118.700 0.073 0.000 2.610 194 N HA 0.372 5.112 4.740 -0.000 0.000 0.264 194 N C -1.642 173.693 175.510 -0.291 0.000 1.348 194 N CA -0.643 52.348 53.050 -0.098 0.000 0.819 194 N CB 2.064 40.512 38.487 -0.065 0.000 1.521 194 N HN 0.405 nan 8.380 nan 0.000 0.497 195 S N 0.706 116.111 115.700 -0.491 0.000 2.549 195 S HA 0.597 5.067 4.470 -0.000 0.000 0.297 195 S C -1.549 172.527 174.600 -0.874 0.000 1.115 195 S CA -0.340 57.581 58.200 -0.466 0.000 1.059 195 S CB 0.813 63.886 63.200 -0.213 0.000 1.046 195 S HN 0.408 nan 8.310 nan 0.000 0.506 196 Y N -0.154 120.154 120.300 0.015 0.000 2.588 196 Y HA 0.476 5.026 4.550 -0.000 0.000 0.343 196 Y C 0.313 176.245 175.900 0.054 0.000 1.065 196 Y CA -0.991 57.126 58.100 0.029 0.000 1.038 196 Y CB 1.477 39.964 38.460 0.045 0.000 1.297 196 Y HN 0.559 nan 8.280 nan 0.000 0.467 197 S N 0.879 116.728 115.700 0.248 0.000 2.481 197 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 197 S C 0.984 175.735 174.600 0.252 0.000 1.247 197 S CA 0.165 58.504 58.200 0.232 0.000 1.053 197 S CB 0.576 63.963 63.200 0.312 0.000 0.925 197 S HN 0.848 nan 8.310 nan 0.000 0.491 198 A N 5.328 128.249 122.820 0.168 0.000 1.933 198 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 198 A C 2.099 179.755 177.584 0.121 0.000 1.175 198 A CA 1.222 53.330 52.037 0.118 0.000 0.628 198 A CB -0.522 18.515 19.000 0.062 0.000 0.814 198 A HN 0.837 nan 8.150 nan 0.000 0.444 199 E N -0.749 119.531 120.200 0.134 0.000 2.077 199 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 199 E C 1.734 178.357 176.600 0.039 0.000 0.989 199 E CA 1.294 57.729 56.400 0.059 0.000 0.800 199 E CB -0.487 29.225 29.700 0.019 0.000 0.746 199 E HN 0.810 nan 8.360 nan 0.000 0.452 200 Y N 0.560 120.931 120.300 0.118 0.000 2.293 200 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 200 Y C 2.366 178.386 175.900 0.201 0.000 1.137 200 Y CA 0.756 58.967 58.100 0.184 0.000 1.202 200 Y CB -0.185 38.423 38.460 0.246 0.000 0.990 200 Y HN -0.025 nan 8.280 nan 0.000 0.537 201 L N -0.833 120.583 121.223 0.321 0.000 2.131 201 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 201 L C 1.888 178.816 176.870 0.096 0.000 1.087 201 L CA 0.914 55.899 54.840 0.243 0.000 0.767 201 L CB -0.407 41.779 42.059 0.212 0.000 0.917 201 L HN 0.087 nan 8.230 nan 0.000 0.441 202 D N 0.330 120.760 120.400 0.049 0.000 2.133 202 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 202 D C 1.721 177.998 176.300 -0.037 0.000 0.997 202 D CA 1.270 55.266 54.000 -0.008 0.000 0.840 202 D CB -0.193 40.597 40.800 -0.017 0.000 0.947 202 D HN 0.229 nan 8.370 nan 0.000 0.452 203 D N -0.355 120.013 120.400 -0.053 0.000 2.190 203 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 203 D C 1.830 178.049 176.300 -0.136 0.000 0.992 203 D CA 0.823 54.764 54.000 -0.098 0.000 0.854 203 D CB 0.066 40.794 40.800 -0.120 0.000 0.936 203 D HN 0.292 nan 8.370 nan 0.000 0.462 204 V N -1.916 117.897 119.914 -0.167 0.000 3.376 204 V HA 0.228 4.348 4.120 -0.000 0.000 0.313 204 V C 1.684 177.691 176.094 -0.144 0.000 1.393 204 V CA -0.029 62.125 62.300 -0.244 0.000 1.125 204 V CB -0.478 31.025 31.823 -0.533 0.000 1.037 204 V HN 0.022 nan 8.190 nan 0.000 0.440 205 L N 0.215 121.399 121.223 -0.065 0.000 2.362 205 L HA -0.042 4.298 4.340 -0.000 0.000 0.219 205 L C 2.735 179.557 176.870 -0.079 0.000 1.134 205 L CA 1.457 56.291 54.840 -0.010 0.000 0.807 205 L CB -0.437 41.622 42.059 0.001 0.000 0.927 205 L HN 0.517 nan 8.230 nan 0.000 0.447 206 S N 0.398 116.022 115.700 -0.126 0.000 2.402 206 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 206 S C 1.906 176.357 174.600 -0.248 0.000 1.030 206 S CA 1.173 59.283 58.200 -0.151 0.000 1.003 206 S CB -0.160 62.953 63.200 -0.145 0.000 0.813 206 S HN 0.384 nan 8.310 nan 0.000 0.477 207 L N 1.207 122.190 121.223 -0.401 0.000 2.265 207 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 207 L C 2.706 179.055 176.870 -0.869 0.000 1.117 207 L CA 1.503 55.864 54.840 -0.798 0.000 0.782 207 L CB -1.187 40.093 42.059 -1.299 0.000 0.914 207 L HN 0.493 nan 8.230 nan 0.000 0.441 208 T N -3.324 110.999 114.554 -0.385 0.000 3.007 208 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 208 T C 1.639 176.311 174.700 -0.046 0.000 1.107 208 T CA 0.725 62.802 62.100 -0.037 0.000 1.118 208 T CB -0.203 68.752 68.868 0.145 0.000 0.889 208 T HN 0.325 nan 8.240 nan 0.000 0.506 209 K N 0.629 120.959 120.400 -0.116 0.000 2.365 209 K HA 0.220 4.540 4.320 -0.000 0.000 0.199 209 K C 1.923 178.481 176.600 -0.071 0.000 1.045 209 K CA 0.555 56.797 56.287 -0.075 0.000 0.962 209 K CB -0.235 32.219 32.500 -0.078 0.000 0.759 209 K HN 0.390 nan 8.250 nan 0.000 0.469 210 L N 0.493 121.646 121.223 -0.116 0.000 2.240 210 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 210 L C 0.747 177.615 176.870 -0.002 0.000 1.106 210 L CA 0.278 55.069 54.840 -0.082 0.000 0.793 210 L CB -0.047 41.921 42.059 -0.152 0.000 0.927 210 L HN 0.089 nan 8.230 nan 0.000 0.446 211 S N -3.128 112.607 115.700 0.057 0.000 2.541 211 S HA 0.271 4.741 4.470 -0.000 0.000 0.271 211 S C -0.125 174.530 174.600 0.092 0.000 1.133 211 S CA -0.912 57.342 58.200 0.090 0.000 0.876 211 S CB 1.763 65.030 63.200 0.112 0.000 1.105 211 S HN -0.051 nan 8.310 nan 0.000 0.470 212 D N 0.150 120.606 120.400 0.094 0.000 2.219 212 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 212 D C -0.321 175.885 176.300 -0.157 0.000 0.970 212 D CA 1.643 55.651 54.000 0.013 0.000 0.851 212 D CB -0.004 40.854 40.800 0.097 0.000 0.943 212 D HN 0.582 nan 8.370 nan 0.000 0.488 213 Y N -0.914 119.396 120.300 0.016 0.000 2.562 213 Y HA 0.430 4.980 4.550 -0.000 0.000 0.343 213 Y C -0.174 175.653 175.900 -0.122 0.000 1.025 213 Y CA -1.082 56.999 58.100 -0.032 0.000 1.082 213 Y CB 2.463 40.903 38.460 -0.035 0.000 1.264 213 Y HN -0.388 nan 8.280 nan 0.000 0.478 214 V N 3.093 122.942 119.914 -0.109 0.000 2.588 214 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 214 V C -1.112 174.767 176.094 -0.358 0.000 1.042 214 V CA -0.991 61.023 62.300 -0.477 0.000 0.877 214 V CB 1.604 32.918 31.823 -0.848 0.000 0.996 214 V HN 0.764 nan 8.190 nan 0.000 0.425 215 K N 7.338 127.548 120.400 -0.317 0.000 2.262 215 K HA 0.551 4.871 4.320 -0.000 0.000 0.282 215 K C -0.501 175.942 176.600 -0.262 0.000 1.066 215 K CA -0.543 55.643 56.287 -0.167 0.000 0.901 215 K CB 0.744 33.257 32.500 0.022 0.000 1.089 215 K HN 0.783 nan 8.250 nan 0.000 0.476 216 I N 0.516 120.938 120.570 -0.247 0.000 2.412 216 I HA 0.476 4.646 4.170 -0.000 0.000 0.296 216 I C -0.876 175.135 176.117 -0.176 0.000 0.987 216 I CA -0.523 60.637 61.300 -0.233 0.000 1.180 216 I CB 2.187 40.072 38.000 -0.192 0.000 1.340 216 I HN 0.326 nan 8.210 nan 0.000 0.455 217 S N 5.440 120.954 115.700 -0.309 0.000 2.541 217 S HA 0.881 5.351 4.470 -0.000 0.000 0.280 217 S C -0.790 173.533 174.600 -0.462 0.000 1.112 217 S CA -0.593 57.252 58.200 -0.590 0.000 0.925 217 S CB 1.648 64.095 63.200 -1.255 0.000 1.067 217 S HN 0.772 nan 8.310 nan 0.000 0.479 218 F N -1.065 118.740 119.950 -0.242 0.000 3.122 218 F HA 0.957 5.484 4.527 -0.000 0.000 0.325 218 F C -0.237 175.723 175.800 0.268 0.000 1.162 218 F CA -0.641 57.434 58.000 0.125 0.000 0.876 218 F CB 0.727 39.767 39.000 0.067 0.000 1.429 218 F HN 0.917 nan 8.300 nan 0.000 0.484 219 G N -0.027 109.021 108.800 0.412 0.000 2.441 219 G HA2 0.297 4.257 3.960 -0.000 0.000 0.294 219 G HA3 0.297 4.257 3.960 -0.000 0.000 0.294 219 G C -2.269 172.780 174.900 0.249 0.000 1.393 219 G CA -1.307 43.911 45.100 0.195 0.000 0.796 219 G HN 0.745 nan 8.290 nan 0.000 0.494 220 N N 1.387 120.163 118.700 0.127 0.000 2.452 220 N HA 0.133 4.873 4.740 -0.000 0.000 0.266 220 N C 0.452 176.001 175.510 0.064 0.000 1.209 220 N CA 0.604 53.708 53.050 0.089 0.000 0.929 220 N CB 0.849 39.361 38.487 0.040 0.000 1.063 220 N HN 0.732 nan 8.380 nan 0.000 0.472 221 Q N -1.242 118.590 119.800 0.054 0.000 2.481 221 Q HA -0.240 4.100 4.340 -0.000 0.000 0.258 221 Q C -0.733 175.302 176.000 0.058 0.000 0.961 221 Q CA 1.224 57.046 55.803 0.031 0.000 1.121 221 Q CB -1.210 27.531 28.738 0.006 0.000 1.503 221 Q HN 0.607 nan 8.270 nan 0.000 0.544 222 K N 0.638 121.118 120.400 0.133 0.000 2.281 222 K HA 0.533 4.853 4.320 -0.000 0.000 0.242 222 K C -2.388 174.396 176.600 0.306 0.000 0.971 222 K CA -2.118 54.263 56.287 0.156 0.000 0.834 222 K CB 1.689 34.273 32.500 0.141 0.000 1.181 222 K HN -0.188 nan 8.250 nan 0.000 0.435 223 P HA 0.029 nan 4.420 nan 0.000 0.273 223 P C -1.067 176.422 177.300 0.315 0.000 1.250 223 P CA -0.530 62.752 63.100 0.304 0.000 0.793 223 P CB 0.499 32.298 31.700 0.165 0.000 1.011 224 L N 0.932 122.127 121.223 -0.046 0.000 2.282 224 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 224 L C -0.095 176.665 176.870 -0.183 0.000 1.033 224 L CA -0.167 54.488 54.840 -0.308 0.000 0.807 224 L CB 0.746 42.188 42.059 -1.029 0.000 1.209 224 L HN 0.321 nan 8.230 nan 0.000 0.423 225 Q N 4.673 124.335 119.800 -0.229 0.000 2.316 225 Q HA 0.602 4.942 4.340 -0.000 0.000 0.264 225 Q C -1.753 174.126 176.000 -0.203 0.000 0.987 225 Q CA -0.689 54.998 55.803 -0.194 0.000 0.852 225 Q CB 1.470 30.044 28.738 -0.273 0.000 1.287 225 Q HN 0.746 nan 8.270 nan 0.000 0.448 226 L N 3.906 125.075 121.223 -0.090 0.000 2.329 226 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 226 L C -0.870 175.923 176.870 -0.128 0.000 1.014 226 L CA -0.901 53.809 54.840 -0.217 0.000 0.814 226 L CB 1.319 43.297 42.059 -0.133 0.000 1.257 226 L HN 0.600 nan 8.230 nan 0.000 0.424 227 F N 3.186 122.837 119.950 -0.498 0.000 2.547 227 F HA 0.659 5.186 4.527 -0.000 0.000 0.316 227 F C -1.593 173.903 175.800 -0.506 0.000 1.121 227 F CA -0.813 57.002 58.000 -0.310 0.000 0.911 227 F CB 1.371 40.258 39.000 -0.189 0.000 1.179 227 F HN 0.126 nan 8.300 nan 0.000 0.443 228 F N 4.684 124.094 119.950 -0.901 0.000 2.507 228 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 228 F C -0.225 175.036 175.800 -0.898 0.000 1.116 228 F CA -0.827 56.760 58.000 -0.687 0.000 0.930 228 F CB 1.593 40.386 39.000 -0.345 0.000 1.146 228 F HN 0.423 nan 8.300 nan 0.000 0.447 229 N N 4.188 122.612 118.700 -0.460 0.000 2.417 229 N HA 0.423 5.163 4.740 -0.000 0.000 0.274 229 N C -1.181 174.280 175.510 -0.082 0.000 0.987 229 N CA -0.234 52.654 53.050 -0.269 0.000 0.912 229 N CB 1.460 39.881 38.487 -0.111 0.000 1.177 229 N HN 0.650 nan 8.380 nan 0.000 0.490 230 M N 1.305 120.872 119.600 -0.056 0.000 2.705 230 M HA 0.245 4.725 4.480 -0.000 0.000 0.311 230 M C 0.013 176.308 176.300 -0.008 0.000 1.214 230 M CA -0.827 54.456 55.300 -0.028 0.000 0.920 230 M CB 1.477 34.047 32.600 -0.049 0.000 1.687 230 M HN 0.543 nan 8.290 nan 0.000 0.481 231 E N 0.379 120.580 120.200 0.003 0.000 2.415 231 E HA 0.311 4.661 4.350 -0.000 0.000 0.262 231 E C 0.750 177.358 176.600 0.014 0.000 1.038 231 E CA 0.939 57.347 56.400 0.013 0.000 0.921 231 E CB 0.166 29.877 29.700 0.018 0.000 0.950 231 E HN 0.798 nan 8.360 nan 0.000 0.438 232 G N 2.106 110.916 108.800 0.016 0.000 2.212 232 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.266 232 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.266 232 G C 0.991 175.895 174.900 0.007 0.000 0.978 232 G CA 0.514 45.623 45.100 0.015 0.000 0.632 232 G HN 1.916 nan 8.290 nan 0.000 0.537 233 G N -1.167 107.637 108.800 0.007 0.000 2.141 233 G HA2 0.274 4.234 3.960 -0.000 0.000 0.231 233 G HA3 0.274 4.234 3.960 -0.000 0.000 0.231 233 G C 1.227 176.138 174.900 0.018 0.000 0.984 233 G CA 0.843 45.955 45.100 0.021 0.000 0.660 233 G HN 2.089 nan 8.290 nan 0.000 0.525 234 G N -0.236 108.554 108.800 -0.016 0.000 2.527 234 G HA2 0.544 4.504 3.960 -0.000 0.000 0.248 234 G HA3 0.544 4.504 3.960 -0.000 0.000 0.248 234 G C -0.104 174.788 174.900 -0.013 0.000 1.231 234 G CA -0.021 45.065 45.100 -0.023 0.000 0.838 234 G HN 0.474 nan 8.290 nan 0.000 0.570 235 K N 0.163 120.573 120.400 0.017 0.000 2.498 235 K HA 0.537 4.857 4.320 -0.000 0.000 0.254 235 K C -1.501 175.129 176.600 0.050 0.000 0.933 235 K CA -0.772 55.530 56.287 0.025 0.000 0.806 235 K CB 3.038 35.673 32.500 0.224 0.000 1.301 235 K HN 0.268 nan 8.250 nan 0.000 0.432 236 V N 1.646 121.568 119.914 0.014 0.000 2.638 236 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 236 V C -0.660 175.573 176.094 0.232 0.000 1.052 236 V CA -0.665 61.701 62.300 0.110 0.000 0.885 236 V CB 2.110 33.959 31.823 0.044 0.000 0.999 236 V HN 0.814 nan 8.190 nan 0.000 0.424 237 T N 4.171 118.890 114.554 0.276 0.000 2.841 237 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 237 T C -1.523 173.368 174.700 0.319 0.000 1.000 237 T CA -0.396 61.893 62.100 0.316 0.000 0.977 237 T CB 1.476 70.512 68.868 0.280 0.000 0.979 237 T HN 0.545 nan 8.240 nan 0.000 0.446 238 Y N 2.764 123.154 120.300 0.151 0.000 2.425 238 Y HA 0.729 5.279 4.550 -0.000 0.000 0.344 238 Y C -1.712 174.240 175.900 0.085 0.000 0.969 238 Y CA -1.788 56.387 58.100 0.126 0.000 1.052 238 Y CB 1.285 39.839 38.460 0.156 0.000 1.215 238 Y HN 0.556 nan 8.280 nan 0.000 0.451 239 L N 7.197 128.228 121.223 -0.320 0.000 2.381 239 L HA 0.666 5.006 4.340 -0.000 0.000 0.274 239 L C -2.234 174.341 176.870 -0.492 0.000 0.988 239 L CA -0.744 53.933 54.840 -0.272 0.000 0.824 239 L CB 1.568 43.580 42.059 -0.077 0.000 1.263 239 L HN 0.658 nan 8.230 nan 0.000 0.410 240 L N 5.177 126.185 121.223 -0.358 0.000 2.349 240 L HA 0.859 5.199 4.340 -0.000 0.000 0.278 240 L C -0.063 176.777 176.870 -0.049 0.000 0.996 240 L CA -0.282 54.387 54.840 -0.284 0.000 0.825 240 L CB 1.524 43.453 42.059 -0.216 0.000 1.243 240 L HN 0.785 nan 8.230 nan 0.000 0.412 241 A N 6.339 129.131 122.820 -0.046 0.000 2.520 241 A HA 0.475 4.795 4.320 -0.000 0.000 0.235 241 A C -2.256 175.418 177.584 0.150 0.000 1.065 241 A CA -0.707 51.352 52.037 0.036 0.000 0.764 241 A CB -0.908 18.068 19.000 -0.040 0.000 1.002 241 A HN 0.669 nan 8.150 nan 0.000 0.502 242 P HA 0.037 nan 4.420 nan 0.000 0.264 242 P C -0.241 177.014 177.300 -0.075 0.000 1.179 242 P CA 0.092 63.163 63.100 -0.048 0.000 0.763 242 P CB 0.333 31.986 31.700 -0.078 0.000 0.806 243 K N 3.115 123.428 120.400 -0.145 0.000 2.484 243 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 243 K C 0.030 176.594 176.600 -0.060 0.000 1.013 243 K CA -0.034 56.209 56.287 -0.073 0.000 1.029 243 K CB -0.229 32.225 32.500 -0.077 0.000 0.902 243 K HN 0.287 nan 8.250 nan 0.000 0.481 244 V N 0.000 119.894 119.914 -0.033 0.000 2.409 244 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 244 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 244 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556