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 3cjq_1_G DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGXXDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 0.000 176.430 176.300 0.217 0.000 1.140 1 M CA 0.000 55.491 55.300 0.319 0.000 0.988 1 M CB 0.000 32.839 32.600 0.399 0.000 1.302 2 W N 1.463 122.965 121.300 0.337 0.000 2.864 2 W HA 0.756 5.417 4.660 0.001 0.000 0.343 2 W C -0.764 175.931 176.519 0.293 0.000 1.109 2 W CA -0.729 56.796 57.345 0.301 0.000 1.192 2 W CB 1.361 30.987 29.460 0.276 0.000 1.426 2 W HN 0.342 nan 8.180 nan 0.000 0.529 3 V N 3.534 123.607 119.914 0.265 0.000 2.435 3 V HA 0.402 4.523 4.120 0.001 0.000 0.290 3 V C -1.495 174.427 176.094 -0.286 0.000 1.030 3 V CA -0.862 61.280 62.300 -0.264 0.000 0.881 3 V CB 0.841 32.199 31.823 -0.775 0.000 0.983 3 V HN 0.456 nan 8.190 nan 0.000 0.445 4 Y N 7.533 127.420 120.300 -0.688 0.000 2.595 4 Y HA 0.518 5.068 4.550 0.001 0.000 0.347 4 Y C 0.704 176.120 175.900 -0.806 0.000 1.025 4 Y CA -0.602 56.766 58.100 -1.220 0.000 1.295 4 Y CB 0.279 37.731 38.460 -1.680 0.000 1.147 4 Y HN 0.638 nan 8.280 nan 0.000 0.515 5 R N 6.365 126.214 120.500 -1.085 0.000 2.316 5 R HA 0.384 4.724 4.340 0.001 0.000 0.314 5 R C -0.759 174.985 176.300 -0.927 0.000 1.069 5 R CA -0.138 55.370 56.100 -0.986 0.000 0.959 5 R CB 0.631 30.355 30.300 -0.959 0.000 0.987 5 R HN 0.655 nan 8.270 nan 0.000 0.446 6 L N 2.790 123.633 121.223 -0.632 0.000 2.299 6 L HA 0.557 4.897 4.340 0.001 0.000 0.268 6 L C -0.279 176.431 176.870 -0.266 0.000 1.012 6 L CA -0.963 53.596 54.840 -0.468 0.000 0.816 6 L CB 1.577 43.441 42.059 -0.326 0.000 1.355 6 L HN 0.540 nan 8.230 nan 0.000 0.457 7 K N 0.090 120.380 120.400 -0.183 0.000 2.468 7 K HA 0.840 5.160 4.320 0.001 0.000 0.252 7 K C -0.620 175.937 176.600 -0.072 0.000 0.932 7 K CA -0.760 55.459 56.287 -0.113 0.000 0.794 7 K CB 2.302 34.736 32.500 -0.109 0.000 1.241 7 K HN 0.752 nan 8.250 nan 0.000 0.428 8 G N 0.831 109.602 108.800 -0.048 0.000 2.343 8 G HA2 0.026 3.986 3.960 0.001 0.000 0.562 8 G HA3 0.026 3.986 3.960 0.001 0.000 0.562 8 G C -1.144 173.744 174.900 -0.021 0.000 1.269 8 G CA -0.531 44.550 45.100 -0.031 0.000 1.011 8 G HN 0.926 nan 8.290 nan 0.000 0.498 9 T N -1.011 113.536 114.554 -0.012 0.000 2.829 9 T HA 0.578 4.928 4.350 0.001 0.000 0.280 9 T C 1.801 176.503 174.700 0.003 0.000 0.999 9 T CA 0.134 62.233 62.100 -0.000 0.000 0.983 9 T CB 1.505 70.374 68.868 0.003 0.000 0.968 9 T HN 1.946 nan 8.240 nan 0.000 0.446 10 L N 0.323 121.554 121.223 0.014 0.000 2.326 10 L HA -0.174 4.166 4.340 0.001 0.000 0.218 10 L C 2.270 179.150 176.870 0.016 0.000 1.098 10 L CA 2.180 57.031 54.840 0.018 0.000 0.778 10 L CB -1.614 40.468 42.059 0.039 0.000 0.893 10 L HN 0.822 nan 8.230 nan 0.000 0.440 11 E N 1.743 121.952 120.200 0.014 0.000 2.033 11 E HA -0.226 4.124 4.350 0.001 0.000 0.199 11 E C 1.855 178.460 176.600 0.008 0.000 1.011 11 E CA 2.323 58.730 56.400 0.011 0.000 0.815 11 E CB -0.584 29.121 29.700 0.008 0.000 0.755 11 E HN 0.591 nan 8.360 nan 0.000 0.451 12 A N -0.651 122.171 122.820 0.003 0.000 2.431 12 A HA 0.342 4.663 4.320 0.001 0.000 0.239 12 A C 1.550 179.132 177.584 -0.002 0.000 1.230 12 A CA -0.197 51.841 52.037 0.002 0.000 0.928 12 A CB 0.080 19.080 19.000 0.000 0.000 1.006 12 A HN 0.277 nan 8.150 nan 0.000 0.520 13 L N -0.728 120.491 121.223 -0.008 0.000 2.640 13 L HA 0.082 4.423 4.340 0.001 0.000 0.230 13 L C 1.017 177.873 176.870 -0.023 0.000 1.123 13 L CA -0.179 54.647 54.840 -0.023 0.000 0.900 13 L CB -0.074 41.960 42.059 -0.041 0.000 1.146 13 L HN 0.138 nan 8.230 nan 0.000 0.484 14 D N 1.503 121.902 120.400 -0.002 0.000 2.569 14 D HA -0.249 4.392 4.640 0.001 0.000 0.191 14 D C -0.504 175.800 176.300 0.008 0.000 1.042 14 D CA 2.063 56.069 54.000 0.011 0.000 0.873 14 D CB -1.360 39.452 40.800 0.019 0.000 0.946 14 D HN 0.248 nan 8.370 nan 0.000 0.467 15 P HA -0.117 nan 4.420 nan 0.000 0.217 15 P C 1.570 178.876 177.300 0.009 0.000 1.148 15 P CA 1.313 64.425 63.100 0.021 0.000 0.828 15 P CB -0.283 31.435 31.700 0.030 0.000 0.783 16 I N -5.582 114.953 120.570 -0.059 0.000 3.941 16 I HA 0.162 4.332 4.170 0.001 0.000 0.335 16 I C 1.779 177.712 176.117 -0.307 0.000 1.402 16 I CA -0.087 61.087 61.300 -0.209 0.000 1.112 16 I CB -0.450 37.336 38.000 -0.357 0.000 1.043 16 I HN -0.244 nan 8.210 nan 0.000 0.395 17 L N 0.641 121.785 121.223 -0.133 0.000 2.202 17 L HA 0.207 4.547 4.340 0.001 0.000 0.205 17 L C -0.263 176.641 176.870 0.056 0.000 1.083 17 L CA 0.637 55.414 54.840 -0.104 0.000 0.790 17 L CB -1.930 40.109 42.059 -0.033 0.000 0.942 17 L HN 0.191 nan 8.230 nan 0.000 0.452 18 P HA -0.130 nan 4.420 nan 0.000 0.215 18 P C 1.724 179.132 177.300 0.180 0.000 1.157 18 P CA 1.765 64.980 63.100 0.192 0.000 0.868 18 P CB -0.173 31.601 31.700 0.124 0.000 0.788 19 G N 0.175 109.056 108.800 0.136 0.000 2.446 19 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 19 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 19 G C 1.571 176.587 174.900 0.193 0.000 1.168 19 G CA 0.480 45.701 45.100 0.202 0.000 0.771 19 G HN 0.230 nan 8.290 nan 0.000 0.551 20 L N -0.803 120.430 121.223 0.016 0.000 2.079 20 L HA -0.066 4.275 4.340 0.001 0.000 0.210 20 L C 2.755 179.640 176.870 0.025 0.000 1.081 20 L CA 1.232 56.061 54.840 -0.018 0.000 0.752 20 L CB -0.254 41.654 42.059 -0.252 0.000 0.896 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 F N 0.111 120.092 119.950 0.053 0.000 2.075 21 F HA -0.193 4.334 4.527 0.001 0.000 0.297 21 F C 1.257 177.077 175.800 0.035 0.000 1.113 21 F CA 0.321 58.328 58.000 0.011 0.000 1.218 21 F CB -0.199 38.803 39.000 0.003 0.000 0.984 21 F HN 0.114 nan 8.300 nan 0.000 0.472 22 D N 0.318 120.877 120.400 0.265 0.000 2.548 22 D HA 0.113 4.754 4.640 0.001 0.000 0.231 22 D C 1.254 177.680 176.300 0.209 0.000 1.142 22 D CA 1.562 55.676 54.000 0.190 0.000 0.866 22 D CB 0.546 41.443 40.800 0.160 0.000 1.190 22 D HN 0.500 nan 8.370 nan 0.000 0.469 23 G N 1.225 110.131 108.800 0.176 0.000 2.176 23 G HA2 -0.133 3.827 3.960 0.001 0.000 0.253 23 G HA3 -0.133 3.827 3.960 0.001 0.000 0.253 23 G C 0.859 175.912 174.900 0.255 0.000 0.979 23 G CA 0.244 45.473 45.100 0.215 0.000 0.641 23 G HN 1.343 nan 8.290 nan 0.000 0.530 24 G N -1.050 107.834 108.800 0.140 0.000 2.248 24 G HA2 0.285 4.246 3.960 0.001 0.000 0.252 24 G HA3 0.285 4.246 3.960 0.001 0.000 0.252 24 G C 0.526 175.238 174.900 -0.312 0.000 1.085 24 G CA 0.946 46.067 45.100 0.035 0.000 0.845 24 G HN 2.255 nan 8.290 nan 0.000 0.494 25 A N 0.030 122.484 122.820 -0.610 0.000 2.451 25 A HA 0.676 4.997 4.320 0.001 0.000 0.266 25 A C 1.389 178.873 177.584 -0.167 0.000 1.119 25 A CA 0.011 51.453 52.037 -0.993 0.000 0.786 25 A CB 0.322 18.808 19.000 -0.857 0.000 1.061 25 A HN 0.347 nan 8.150 nan 0.000 0.503 26 R N 1.654 122.099 120.500 -0.091 0.000 2.312 26 R HA 0.221 4.561 4.340 0.001 0.000 0.205 26 R C 0.669 177.088 176.300 0.199 0.000 0.904 26 R CA 0.850 57.012 56.100 0.103 0.000 1.052 26 R CB 0.338 30.693 30.300 0.092 0.000 1.014 26 R HN 0.964 nan 8.270 nan 0.000 0.503 27 G N -0.111 108.831 108.800 0.237 0.000 2.411 27 G HA2 0.402 4.362 3.960 0.001 0.000 0.295 27 G HA3 0.402 4.362 3.960 0.001 0.000 0.295 27 G C -1.543 173.519 174.900 0.270 0.000 1.542 27 G CA -0.793 44.468 45.100 0.267 0.000 0.814 27 G HN -0.029 nan 8.290 nan 0.000 0.557 28 L N -0.359 121.010 121.223 0.243 0.000 2.303 28 L HA 0.850 5.191 4.340 0.001 0.000 0.266 28 L C -1.053 176.021 176.870 0.339 0.000 1.011 28 L CA -0.973 54.023 54.840 0.258 0.000 0.818 28 L CB 2.631 44.761 42.059 0.118 0.000 1.326 28 L HN 0.623 nan 8.230 nan 0.000 0.435 29 W N 2.430 123.810 121.300 0.134 0.000 2.783 29 W HA 0.253 4.913 4.660 0.001 0.000 0.304 29 W C -0.828 175.707 176.519 0.027 0.000 1.056 29 W CA -1.090 56.293 57.345 0.062 0.000 1.175 29 W CB 0.784 30.284 29.460 0.067 0.000 1.029 29 W HN 0.509 nan 8.180 nan 0.000 0.331 30 E N 5.254 125.654 120.200 0.334 0.000 2.366 30 E HA 0.266 4.616 4.350 0.001 0.000 0.266 30 E C -0.030 176.556 176.600 -0.024 0.000 1.015 30 E CA 0.433 56.906 56.400 0.121 0.000 0.906 30 E CB 0.679 30.438 29.700 0.097 0.000 0.979 30 E HN 0.441 nan 8.360 nan 0.000 0.443 31 R N 3.184 123.571 120.500 -0.188 0.000 2.837 31 R HA 0.216 4.556 4.340 0.001 0.000 0.271 31 R C -0.789 175.434 176.300 -0.130 0.000 0.993 31 R CA -1.179 54.744 56.100 -0.296 0.000 0.931 31 R CB 0.874 30.790 30.300 -0.641 0.000 1.206 31 R HN 0.450 nan 8.270 nan 0.000 0.474 32 E N 1.311 121.447 120.200 -0.107 0.000 3.306 32 E HA -0.129 4.221 4.350 0.001 0.000 0.230 32 E C 1.078 177.653 176.600 -0.041 0.000 0.992 32 E CA 1.513 57.879 56.400 -0.057 0.000 0.938 32 E CB -0.433 29.237 29.700 -0.050 0.000 0.904 32 E HN 0.899 nan 8.360 nan 0.000 0.568 33 G N 3.340 112.122 108.800 -0.030 0.000 2.189 33 G HA2 -0.334 3.627 3.960 0.001 0.000 0.267 33 G HA3 -0.334 3.627 3.960 0.001 0.000 0.267 33 G C 0.328 175.213 174.900 -0.025 0.000 0.975 33 G CA 0.852 45.937 45.100 -0.024 0.000 0.644 33 G HN 0.501 nan 8.290 nan 0.000 0.537 34 E N -1.489 118.700 120.200 -0.019 0.000 2.393 34 E HA 0.707 5.058 4.350 0.001 0.000 0.265 34 E C -0.908 175.710 176.600 0.029 0.000 0.941 34 E CA -0.920 55.483 56.400 0.005 0.000 0.801 34 E CB 2.720 32.463 29.700 0.071 0.000 1.313 34 E HN 0.134 nan 8.360 nan 0.000 0.435 35 V N 0.857 120.808 119.914 0.062 0.000 2.789 35 V HA 0.385 4.505 4.120 0.001 0.000 0.311 35 V C -1.520 174.721 176.094 0.245 0.000 1.073 35 V CA -0.816 61.552 62.300 0.114 0.000 0.921 35 V CB 1.581 33.423 31.823 0.032 0.000 1.009 35 V HN 0.575 nan 8.190 nan 0.000 0.426 36 W N 2.197 123.453 121.300 -0.072 0.000 2.587 36 W HA 0.819 5.480 4.660 0.001 0.000 0.324 36 W C -0.009 176.543 176.519 0.056 0.000 1.040 36 W CA -0.942 56.342 57.345 -0.102 0.000 1.222 36 W CB 1.814 31.256 29.460 -0.030 0.000 1.381 36 W HN 0.667 nan 8.180 nan 0.000 0.483 37 A N 3.563 126.431 122.820 0.080 0.000 2.343 37 A HA 0.854 5.174 4.320 0.001 0.000 0.316 37 A C -1.826 175.930 177.584 0.286 0.000 1.104 37 A CA -0.568 51.617 52.037 0.247 0.000 0.768 37 A CB 0.499 19.661 19.000 0.270 0.000 1.213 37 A HN 0.386 nan 8.150 nan 0.000 0.456 38 F N 2.299 122.457 119.950 0.346 0.000 2.375 38 F HA 0.622 5.150 4.527 0.001 0.000 0.361 38 F C -0.675 175.331 175.800 0.342 0.000 1.117 38 F CA -0.352 57.913 58.000 0.441 0.000 1.037 38 F CB 1.264 40.466 39.000 0.335 0.000 1.192 38 F HN 0.437 nan 8.300 nan 0.000 0.452 39 F N 3.946 124.175 119.950 0.466 0.000 2.507 39 F HA 0.515 5.042 4.527 0.001 0.000 0.327 39 F C -1.590 174.440 175.800 0.383 0.000 1.068 39 F CA -2.550 55.682 58.000 0.386 0.000 0.965 39 F CB 0.892 40.112 39.000 0.367 0.000 1.192 39 F HN 0.192 nan 8.300 nan 0.000 0.476 40 P HA 0.038 nan 4.420 nan 0.000 0.214 40 P C -0.524 177.018 177.300 0.404 0.000 1.162 40 P CA 1.070 64.395 63.100 0.375 0.000 0.871 40 P CB 0.225 32.071 31.700 0.242 0.000 0.783 41 A N 0.122 123.093 122.820 0.252 0.000 2.330 41 A HA 0.634 4.955 4.320 0.001 0.000 0.327 41 A C -2.585 174.850 177.584 -0.248 0.000 1.155 41 A CA -1.847 50.189 52.037 -0.001 0.000 0.803 41 A CB 0.382 19.375 19.000 -0.011 0.000 1.208 41 A HN -0.014 nan 8.150 nan 0.000 0.477 42 P HA 0.456 nan 4.420 nan 0.000 0.278 42 P C -0.587 176.128 177.300 -0.976 0.000 1.238 42 P CA -0.161 62.075 63.100 -1.440 0.000 0.794 42 P CB 1.317 31.709 31.700 -2.181 0.000 0.955 43 V N -1.214 118.154 119.914 -0.909 0.000 2.925 43 V HA 0.508 4.628 4.120 0.001 0.000 0.311 43 V C -0.908 174.991 176.094 -0.325 0.000 1.104 43 V CA -1.492 60.547 62.300 -0.434 0.000 0.954 43 V CB 1.721 33.448 31.823 -0.161 0.000 1.022 43 V HN 0.513 nan 8.190 nan 0.000 0.427 44 D N 3.586 123.855 120.400 -0.219 0.000 2.371 44 D HA 0.467 5.107 4.640 0.001 0.000 0.256 44 D C -0.297 175.940 176.300 -0.105 0.000 1.193 44 D CA 0.024 53.943 54.000 -0.137 0.000 0.881 44 D CB 0.796 41.522 40.800 -0.123 0.000 1.143 44 D HN 0.644 nan 8.370 nan 0.000 0.473 45 L N 3.323 124.486 121.223 -0.101 0.000 2.346 45 L HA 0.386 4.727 4.340 0.001 0.000 0.274 45 L C -1.363 175.373 176.870 -0.223 0.000 1.007 45 L CA -2.019 52.721 54.840 -0.166 0.000 0.818 45 L CB 2.182 44.111 42.059 -0.218 0.000 1.284 45 L HN 0.397 nan 8.230 nan 0.000 0.424 46 P HA -0.056 nan 4.420 nan 0.000 0.247 46 P C 0.494 177.544 177.300 -0.415 0.000 1.225 46 P CA 0.814 63.630 63.100 -0.472 0.000 0.768 46 P CB 0.007 31.353 31.700 -0.589 0.000 1.020 47 Y N 0.224 120.555 120.300 0.051 0.000 2.457 47 Y HA 0.135 4.685 4.550 0.001 0.000 0.263 47 Y C 0.684 176.641 175.900 0.096 0.000 1.164 47 Y CA -0.509 57.645 58.100 0.090 0.000 1.274 47 Y CB -0.054 38.490 38.460 0.140 0.000 1.097 47 Y HN -0.100 nan 8.280 nan 0.000 0.523 48 E N 1.011 121.323 120.200 0.186 0.000 2.291 48 E HA -0.172 4.179 4.350 0.001 0.000 0.181 48 E C 0.259 176.875 176.600 0.027 0.000 1.480 48 E CA 0.802 57.258 56.400 0.095 0.000 0.674 48 E CB -1.188 28.537 29.700 0.042 0.000 1.108 48 E HN 0.669 nan 8.360 nan 0.000 0.357 49 G N -0.894 107.914 108.800 0.012 0.000 3.176 49 G HA2 0.671 4.631 3.960 0.001 0.000 0.272 49 G HA3 0.671 4.631 3.960 0.001 0.000 0.272 49 G C -0.682 173.958 174.900 -0.432 0.000 1.349 49 G CA -0.468 44.349 45.100 -0.472 0.000 0.953 49 G HN 0.098 nan 8.290 nan 0.000 0.559 50 V N 0.188 119.676 119.914 -0.711 0.000 2.407 50 V HA 0.378 4.498 4.120 0.001 0.000 0.291 50 V C -1.051 174.795 176.094 -0.415 0.000 1.018 50 V CA -0.577 61.492 62.300 -0.385 0.000 0.842 50 V CB 1.226 32.868 31.823 -0.302 0.000 0.996 50 V HN 0.650 nan 8.190 nan 0.000 0.426 51 W N 2.866 124.144 121.300 -0.037 0.000 2.251 51 W HA 0.638 5.299 4.660 0.001 0.000 0.329 51 W C 0.500 177.040 176.519 0.035 0.000 1.234 51 W CA 0.184 57.541 57.345 0.021 0.000 1.228 51 W CB 0.839 30.304 29.460 0.010 0.000 1.135 51 W HN 0.548 nan 8.180 nan 0.000 0.576 52 E N 0.916 121.385 120.200 0.448 0.000 2.396 52 E HA 0.110 4.460 4.350 0.001 0.000 0.280 52 E C -1.833 174.922 176.600 0.260 0.000 1.065 52 E CA -0.781 55.770 56.400 0.251 0.000 0.831 52 E CB 1.827 31.502 29.700 -0.042 0.000 1.272 52 E HN 0.488 nan 8.360 nan 0.000 0.443 53 E N 2.256 122.454 120.200 -0.003 0.000 2.199 53 E HA 0.478 4.829 4.350 0.001 0.000 0.265 53 E C -1.076 175.460 176.600 -0.106 0.000 0.882 53 E CA -0.798 55.435 56.400 -0.279 0.000 0.759 53 E CB 1.673 30.794 29.700 -0.965 0.000 1.148 53 E HN 0.345 nan 8.360 nan 0.000 0.412 54 V N 0.822 120.746 119.914 0.015 0.000 2.994 54 V HA 1.034 5.154 4.120 0.001 0.000 0.318 54 V C 0.228 176.411 176.094 0.149 0.000 1.085 54 V CA -0.096 62.289 62.300 0.141 0.000 0.998 54 V CB 1.520 33.518 31.823 0.293 0.000 1.063 54 V HN 0.743 nan 8.190 nan 0.000 0.447 59 W N 2.706 124.012 121.300 0.010 0.000 2.872 59 W HA 0.321 4.981 4.660 0.001 0.000 0.266 59 W C 2.110 178.656 176.519 0.045 0.000 1.276 59 W CA -0.283 57.076 57.345 0.023 0.000 1.471 59 W CB 0.060 29.517 29.460 -0.004 0.000 1.071 59 W HN 0.333 nan 8.180 nan 0.000 0.619 60 L N 1.121 122.440 121.223 0.160 0.000 2.263 60 L HA -0.215 4.125 4.340 0.001 0.000 0.216 60 L C 2.027 178.992 176.870 0.158 0.000 1.111 60 L CA 1.639 56.546 54.840 0.111 0.000 0.773 60 L CB -0.044 42.024 42.059 0.015 0.000 0.906 60 L HN 0.143 nan 8.230 nan 0.000 0.439 61 E N -1.855 118.397 120.200 0.087 0.000 2.562 61 E HA 0.070 4.420 4.350 0.001 0.000 0.214 61 E C 1.637 178.267 176.600 0.050 0.000 0.979 61 E CA 0.511 56.926 56.400 0.024 0.000 1.002 61 E CB 0.602 30.275 29.700 -0.045 0.000 1.048 61 E HN 0.471 nan 8.360 nan 0.000 0.488 62 A N 0.409 123.311 122.820 0.137 0.000 1.935 62 A HA -0.077 4.243 4.320 0.001 0.000 0.214 62 A C 1.751 179.453 177.584 0.196 0.000 1.178 62 A CA 0.477 52.616 52.037 0.169 0.000 0.640 62 A CB -0.679 18.494 19.000 0.287 0.000 0.825 62 A HN 0.513 nan 8.150 nan 0.000 0.447 63 W N 0.921 122.256 121.300 0.058 0.000 2.380 63 W HA -0.068 4.592 4.660 0.001 0.000 0.317 63 W C 1.733 178.279 176.519 0.046 0.000 1.196 63 W CA 1.462 58.831 57.345 0.039 0.000 1.307 63 W CB -0.251 29.219 29.460 0.017 0.000 1.157 63 W HN 0.112 nan 8.180 nan 0.000 0.483 64 R N 0.786 121.055 120.500 -0.385 0.000 2.455 64 R HA -0.160 4.180 4.340 0.001 0.000 0.211 64 R C 1.885 178.054 176.300 -0.219 0.000 1.143 64 R CA 1.139 56.902 56.100 -0.561 0.000 1.110 64 R CB -0.312 29.711 30.300 -0.460 0.000 0.819 64 R HN 0.366 nan 8.270 nan 0.000 0.485 65 R N -0.678 119.734 120.500 -0.147 0.000 2.215 65 R HA 0.021 4.361 4.340 0.001 0.000 0.190 65 R C 0.341 176.626 176.300 -0.025 0.000 0.968 65 R CA 0.178 56.254 56.100 -0.039 0.000 1.122 65 R CB 0.643 30.942 30.300 -0.001 0.000 1.151 65 R HN 0.016 nan 8.270 nan 0.000 0.582 66 D N 1.001 121.371 120.400 -0.050 0.000 2.370 66 D HA 0.060 4.701 4.640 0.001 0.000 0.230 66 D C -0.637 175.625 176.300 -0.063 0.000 1.143 66 D CA 0.245 54.231 54.000 -0.024 0.000 0.834 66 D CB 0.536 41.343 40.800 0.013 0.000 0.944 66 D HN 0.090 nan 8.370 nan 0.000 0.504 67 L N 1.217 122.380 121.223 -0.101 0.000 2.324 67 L HA 0.347 4.688 4.340 0.001 0.000 0.274 67 L C -0.555 176.393 176.870 0.129 0.000 1.012 67 L CA -0.151 54.618 54.840 -0.117 0.000 0.859 67 L CB 0.859 42.696 42.059 -0.370 0.000 1.224 67 L HN -0.299 nan 8.230 nan 0.000 0.429 68 K N 5.032 125.519 120.400 0.145 0.000 2.166 68 K HA 0.604 4.924 4.320 0.001 0.000 0.245 68 K C -2.435 174.144 176.600 -0.034 0.000 0.967 68 K CA -1.828 54.494 56.287 0.059 0.000 0.863 68 K CB 1.640 34.163 32.500 0.037 0.000 1.107 68 K HN 0.385 nan 8.250 nan 0.000 0.436 69 P HA -0.018 nan 4.420 nan 0.000 0.267 69 P C -1.363 175.787 177.300 -0.250 0.000 1.200 69 P CA -0.124 62.733 63.100 -0.405 0.000 0.772 69 P CB 0.523 31.912 31.700 -0.520 0.000 0.855 70 A N 3.860 126.481 122.820 -0.332 0.000 2.253 70 A HA 0.396 4.716 4.320 0.001 0.000 0.316 70 A C -0.302 177.090 177.584 -0.320 0.000 1.327 70 A CA -0.671 51.150 52.037 -0.360 0.000 0.917 70 A CB -0.287 18.353 19.000 -0.600 0.000 1.162 70 A HN 0.585 nan 8.150 nan 0.000 0.535 71 L N 2.783 123.866 121.223 -0.233 0.000 2.290 71 L HA 0.565 4.905 4.340 0.001 0.000 0.284 71 L C 0.369 177.176 176.870 -0.106 0.000 1.078 71 L CA -0.135 54.592 54.840 -0.187 0.000 0.815 71 L CB 1.387 43.392 42.059 -0.089 0.000 1.162 71 L HN 0.784 nan 8.230 nan 0.000 0.435 72 A N 6.188 128.968 122.820 -0.067 0.000 3.307 72 A HA 0.477 4.797 4.320 0.001 0.000 0.289 72 A C -2.595 175.026 177.584 0.062 0.000 1.138 72 A CA -1.024 51.014 52.037 0.001 0.000 0.860 72 A CB 0.294 19.293 19.000 -0.002 0.000 1.318 72 A HN 0.428 nan 8.150 nan 0.000 0.551 73 P HA 0.058 nan 4.420 nan 0.000 0.264 73 P C -1.864 175.411 177.300 -0.041 0.000 1.183 73 P CA -0.446 62.638 63.100 -0.026 0.000 0.763 73 P CB 0.639 32.326 31.700 -0.022 0.000 0.807 74 P HA 0.070 nan 4.420 nan 0.000 0.253 74 P C -0.331 176.718 177.300 -0.418 0.000 1.260 74 P CA 0.389 63.291 63.100 -0.331 0.000 0.800 74 P CB 0.169 31.593 31.700 -0.461 0.000 1.162 75 F N -0.257 119.640 119.950 -0.090 0.000 2.380 75 F HA 0.431 4.958 4.527 0.001 0.000 0.319 75 F C 0.733 176.386 175.800 -0.245 0.000 1.113 75 F CA -1.008 56.908 58.000 -0.140 0.000 1.056 75 F CB 1.199 40.121 39.000 -0.129 0.000 1.289 75 F HN -0.367 nan 8.300 nan 0.000 0.515 76 V N 2.789 122.634 119.914 -0.116 0.000 2.569 76 V HA 0.509 4.629 4.120 0.001 0.000 0.301 76 V C -1.260 174.643 176.094 -0.318 0.000 1.044 76 V CA -0.675 61.371 62.300 -0.423 0.000 0.874 76 V CB 1.726 32.934 31.823 -1.026 0.000 1.002 76 V HN 0.499 nan 8.190 nan 0.000 0.424 77 V N 8.223 127.956 119.914 -0.302 0.000 2.461 77 V HA 0.494 4.615 4.120 0.001 0.000 0.275 77 V C -0.055 175.913 176.094 -0.211 0.000 1.047 77 V CA -0.251 61.903 62.300 -0.244 0.000 0.955 77 V CB 1.152 32.822 31.823 -0.255 0.000 0.988 77 V HN 0.709 nan 8.190 nan 0.000 0.471 78 L N 4.211 125.357 121.223 -0.129 0.000 2.385 78 L HA 0.772 5.112 4.340 0.001 0.000 0.273 78 L C 0.438 177.230 176.870 -0.131 0.000 0.990 78 L CA -0.609 54.239 54.840 0.013 0.000 0.821 78 L CB 1.872 43.920 42.059 -0.018 0.000 1.279 78 L HN 0.717 nan 8.230 nan 0.000 0.412 79 A N 3.700 126.302 122.820 -0.363 0.000 2.406 79 A HA 0.385 4.705 4.320 0.001 0.000 0.243 79 A C -1.715 175.304 177.584 -0.942 0.000 1.082 79 A CA -0.890 50.573 52.037 -0.957 0.000 0.786 79 A CB -0.130 17.768 19.000 -1.837 0.000 1.029 79 A HN 0.655 nan 8.150 nan 0.000 0.495 80 P HA -0.153 nan 4.420 nan 0.000 0.218 80 P C 0.750 177.933 177.300 -0.195 0.000 1.146 80 P CA 2.052 64.969 63.100 -0.306 0.000 0.813 80 P CB -0.027 31.654 31.700 -0.031 0.000 0.778 81 W N -2.821 118.418 121.300 -0.103 0.000 3.211 81 W HA 0.256 4.916 4.660 0.001 0.000 0.292 81 W C 0.663 177.189 176.519 0.012 0.000 1.268 81 W CA -0.393 56.922 57.345 -0.051 0.000 1.702 81 W CB -1.715 27.708 29.460 -0.062 0.000 1.092 81 W HN -0.041 nan 8.180 nan 0.000 0.643 82 H N 1.270 120.159 119.070 -0.300 0.000 2.730 82 H HA 0.337 4.893 4.556 0.001 0.000 0.376 82 H C 0.400 175.743 175.328 0.025 0.000 1.299 82 H CA 0.903 56.892 56.048 -0.099 0.000 1.447 82 H CB 0.889 30.550 29.762 -0.169 0.000 1.493 82 H HN -0.122 nan 8.280 nan 0.000 0.619 83 T N -0.861 113.837 114.554 0.239 0.000 2.893 83 T HA 0.216 4.566 4.350 0.001 0.000 0.293 83 T C -1.127 173.734 174.700 0.269 0.000 1.027 83 T CA -1.042 61.172 62.100 0.191 0.000 0.988 83 T CB 1.566 70.509 68.868 0.125 0.000 1.043 83 T HN 0.557 nan 8.240 nan 0.000 0.461 84 W N 2.020 123.314 121.300 -0.010 0.000 2.666 84 W HA 0.382 5.042 4.660 0.000 0.000 0.334 84 W C 0.419 176.927 176.519 -0.019 0.000 1.051 84 W CA -0.768 56.560 57.345 -0.028 0.000 1.224 84 W CB 2.477 31.917 29.460 -0.034 0.000 1.405 84 W HN 1.049 nan 8.180 nan 0.000 0.513 85 E N 2.419 122.253 120.200 -0.609 0.000 2.099 85 E HA 0.127 4.477 4.350 0.001 0.000 0.191 85 E C 1.448 177.851 176.600 -0.329 0.000 0.962 85 E CA 0.514 56.672 56.400 -0.403 0.000 0.826 85 E CB -0.174 29.290 29.700 -0.394 0.000 0.788 85 E HN 0.518 nan 8.360 nan 0.000 0.461 86 G N -0.203 108.247 108.800 -0.584 0.000 2.744 86 G HA2 0.122 4.082 3.960 0.001 0.000 0.257 86 G HA3 0.122 4.082 3.960 0.001 0.000 0.257 86 G C 0.672 175.657 174.900 0.141 0.000 1.244 86 G CA 0.129 45.167 45.100 -0.103 0.000 0.916 86 G HN 0.330 nan 8.290 nan 0.000 0.564 87 A N -0.687 122.202 122.820 0.114 0.000 2.206 87 A HA 0.205 4.526 4.320 0.001 0.000 0.211 87 A C 1.121 178.764 177.584 0.098 0.000 1.158 87 A CA 0.614 52.701 52.037 0.083 0.000 0.761 87 A CB -0.266 18.752 19.000 0.030 0.000 0.801 87 A HN 0.632 nan 8.150 nan 0.000 0.473 88 E N -0.295 120.015 120.200 0.184 0.000 2.467 88 E HA 0.176 4.526 4.350 0.001 0.000 0.264 88 E C -0.318 176.284 176.600 0.003 0.000 1.020 88 E CA 0.300 56.737 56.400 0.061 0.000 0.945 88 E CB 0.298 30.026 29.700 0.047 0.000 0.942 88 E HN 0.436 nan 8.360 nan 0.000 0.449 89 I N 5.347 125.861 120.570 -0.094 0.000 2.517 89 I HA 0.105 4.276 4.170 0.001 0.000 0.285 89 I C -2.008 174.135 176.117 0.043 0.000 1.106 89 I CA -1.764 59.516 61.300 -0.033 0.000 1.402 89 I CB 0.480 38.415 38.000 -0.108 0.000 1.399 89 I HN 0.258 nan 8.210 nan 0.000 0.535 90 P HA 0.241 nan 4.420 nan 0.000 0.285 90 P C -0.971 176.343 177.300 0.023 0.000 1.259 90 P CA -0.424 62.669 63.100 -0.011 0.000 0.794 90 P CB 0.854 32.557 31.700 0.005 0.000 0.940 91 L N 4.554 125.759 121.223 -0.030 0.000 2.324 91 L HA 0.260 4.601 4.340 0.001 0.000 0.274 91 L C -0.508 176.309 176.870 -0.089 0.000 1.012 91 L CA -0.456 54.348 54.840 -0.059 0.000 0.859 91 L CB 1.335 43.318 42.059 -0.127 0.000 1.224 91 L HN 0.101 nan 8.230 nan 0.000 0.429 92 V N 5.450 125.325 119.914 -0.066 0.000 2.427 92 V HA 0.413 4.534 4.120 0.001 0.000 0.268 92 V C 0.158 176.200 176.094 -0.087 0.000 1.046 92 V CA -0.126 62.126 62.300 -0.081 0.000 0.970 92 V CB 0.907 32.695 31.823 -0.057 0.000 1.001 92 V HN 0.370 nan 8.190 nan 0.000 0.476 93 I N 4.194 124.697 120.570 -0.113 0.000 2.548 93 I HA 0.376 4.546 4.170 0.001 0.000 0.287 93 I C -0.093 175.962 176.117 -0.103 0.000 1.103 93 I CA -0.589 60.655 61.300 -0.094 0.000 1.049 93 I CB 2.040 39.983 38.000 -0.095 0.000 1.232 93 I HN 0.624 nan 8.210 nan 0.000 0.429 94 E N 7.499 127.660 120.200 -0.065 0.000 2.313 94 E HA 0.349 4.699 4.350 0.001 0.000 0.276 94 E C -2.307 174.307 176.600 0.023 0.000 1.031 94 E CA -1.442 54.945 56.400 -0.022 0.000 0.857 94 E CB 1.058 30.787 29.700 0.048 0.000 1.040 94 E HN 0.240 nan 8.360 nan 0.000 0.408 95 P HA 0.179 nan 4.420 nan 0.000 0.274 95 P C -0.518 176.838 177.300 0.094 0.000 1.291 95 P CA -0.050 63.119 63.100 0.114 0.000 0.815 95 P CB 1.396 33.243 31.700 0.244 0.000 0.897 96 G N 1.843 110.652 108.800 0.016 0.000 3.382 96 G HA2 0.352 4.312 3.960 0.001 0.000 0.183 96 G HA3 0.352 4.312 3.960 0.001 0.000 0.183 96 G C -0.034 174.844 174.900 -0.038 0.000 1.246 96 G CA -0.485 44.605 45.100 -0.016 0.000 0.828 96 G HN 0.334 nan 8.290 nan 0.000 0.728 97 M N 1.194 120.770 119.600 -0.040 0.000 2.589 97 M HA 0.547 5.027 4.480 0.001 0.000 0.344 97 M C -0.031 176.255 176.300 -0.025 0.000 1.168 97 M CA -0.079 55.199 55.300 -0.037 0.000 0.956 97 M CB 1.419 33.992 32.600 -0.044 0.000 1.370 97 M HN 0.394 nan 8.290 nan 0.000 0.518 98 A N 0.271 123.075 122.820 -0.026 0.000 2.393 98 A HA 0.675 4.995 4.320 0.001 0.000 0.306 98 A C -1.148 176.449 177.584 0.022 0.000 1.050 98 A CA -0.566 51.468 52.037 -0.004 0.000 0.724 98 A CB 0.944 19.920 19.000 -0.040 0.000 1.248 98 A HN 0.298 nan 8.150 nan 0.000 0.424 99 F N 1.925 121.829 119.950 -0.077 0.000 2.563 99 F HA 0.406 4.933 4.527 0.001 0.000 0.363 99 F C 1.355 177.105 175.800 -0.083 0.000 1.123 99 F CA 2.037 59.984 58.000 -0.088 0.000 1.307 99 F CB 0.854 39.785 39.000 -0.115 0.000 1.115 99 F HN 1.178 nan 8.300 nan 0.000 0.592 100 G N 2.300 110.896 108.800 -0.341 0.000 2.189 100 G HA2 -0.226 3.734 3.960 0.001 0.000 0.113 100 G HA3 -0.226 3.734 3.960 0.001 0.000 0.113 100 G C 0.543 175.330 174.900 -0.189 0.000 1.038 100 G CA 0.104 45.104 45.100 -0.167 0.000 0.704 100 G HN 1.010 nan 8.290 nan 0.000 0.490 101 T N -2.630 111.778 114.554 -0.243 0.000 3.055 101 T HA 0.390 4.741 4.350 0.001 0.000 0.265 101 T C 2.345 176.989 174.700 -0.093 0.000 1.111 101 T CA 1.963 64.008 62.100 -0.091 0.000 1.118 101 T CB 0.224 69.099 68.868 0.012 0.000 0.909 101 T HN 2.162 nan 8.240 nan 0.000 0.501 102 G N 0.821 109.514 108.800 -0.179 0.000 2.213 102 G HA2 -0.210 3.751 3.960 0.001 0.000 0.226 102 G HA3 -0.210 3.751 3.960 0.001 0.000 0.226 102 G C 0.047 174.751 174.900 -0.326 0.000 0.992 102 G CA 0.009 44.953 45.100 -0.261 0.000 0.632 102 G HN 0.679 nan 8.290 nan 0.000 0.511 103 H N 0.728 119.725 119.070 -0.122 0.000 2.557 103 H HA 0.573 5.130 4.556 0.001 0.000 0.236 103 H C 0.249 175.575 175.328 -0.003 0.000 1.676 103 H CA 0.327 56.336 56.048 -0.065 0.000 1.197 103 H CB -0.084 29.648 29.762 -0.050 0.000 1.604 103 H HN 0.496 nan 8.280 nan 0.000 0.509 104 H N -0.239 118.773 119.070 -0.097 0.000 3.112 104 H HA 0.032 4.589 4.556 0.001 0.000 0.347 104 H C 0.216 175.477 175.328 -0.113 0.000 1.188 104 H CA -0.382 55.611 56.048 -0.092 0.000 1.240 104 H CB 1.407 31.106 29.762 -0.106 0.000 1.920 104 H HN 0.348 nan 8.280 nan 0.000 0.535 105 E N 0.944 120.803 120.200 -0.568 0.000 2.085 105 E HA -0.164 4.187 4.350 0.001 0.000 0.194 105 E C 1.980 178.445 176.600 -0.224 0.000 0.994 105 E CA 2.656 58.860 56.400 -0.327 0.000 0.801 105 E CB 0.059 29.611 29.700 -0.247 0.000 0.743 105 E HN 0.780 nan 8.360 nan 0.000 0.453 106 T N -1.770 112.612 114.554 -0.286 0.000 2.674 106 T HA -0.181 4.169 4.350 0.001 0.000 0.265 106 T C 2.082 176.796 174.700 0.023 0.000 1.039 106 T CA 1.809 63.869 62.100 -0.066 0.000 1.150 106 T CB -0.967 67.853 68.868 -0.081 0.000 0.864 106 T HN 0.033 nan 8.240 nan 0.000 0.427 107 T N 1.977 116.578 114.554 0.078 0.000 2.684 107 T HA -0.073 4.277 4.350 0.001 0.000 0.267 107 T C 2.209 176.888 174.700 -0.035 0.000 1.036 107 T CA 1.429 63.541 62.100 0.019 0.000 1.148 107 T CB -0.302 68.567 68.868 0.001 0.000 0.863 107 T HN 0.468 nan 8.240 nan 0.000 0.436 108 R N 0.684 121.154 120.500 -0.050 0.000 2.120 108 R HA 0.063 4.403 4.340 0.001 0.000 0.234 108 R C 2.462 178.753 176.300 -0.015 0.000 1.123 108 R CA 0.900 56.969 56.100 -0.052 0.000 0.975 108 R CB -0.641 29.620 30.300 -0.065 0.000 0.866 108 R HN 0.376 nan 8.270 nan 0.000 0.446 109 L N 0.357 121.577 121.223 -0.004 0.000 2.083 109 L HA -0.151 4.189 4.340 0.001 0.000 0.209 109 L C 2.684 179.568 176.870 0.023 0.000 1.083 109 L CA 1.252 56.103 54.840 0.019 0.000 0.752 109 L CB -0.547 41.532 42.059 0.034 0.000 0.899 109 L HN 0.224 nan 8.230 nan 0.000 0.433 110 A N 0.049 122.874 122.820 0.008 0.000 1.897 110 A HA -0.094 4.226 4.320 0.001 0.000 0.215 110 A C 2.252 179.839 177.584 0.005 0.000 1.181 110 A CA 1.049 53.087 52.037 0.003 0.000 0.620 110 A CB -0.590 18.403 19.000 -0.012 0.000 0.821 110 A HN 0.319 nan 8.150 nan 0.000 0.443 111 L N -0.502 120.707 121.223 -0.024 0.000 2.042 111 L HA -0.242 4.098 4.340 0.001 0.000 0.210 111 L C 2.540 179.507 176.870 0.161 0.000 1.076 111 L CA 1.897 56.723 54.840 -0.024 0.000 0.749 111 L CB -0.414 41.584 42.059 -0.103 0.000 0.893 111 L HN 0.372 nan 8.230 nan 0.000 0.432 112 K N -0.231 120.238 120.400 0.115 0.000 2.116 112 K HA -0.004 4.316 4.320 0.001 0.000 0.203 112 K C 2.231 178.889 176.600 0.096 0.000 1.052 112 K CA 1.016 57.369 56.287 0.111 0.000 0.952 112 K CB -0.192 32.344 32.500 0.060 0.000 0.729 112 K HN 0.235 nan 8.250 nan 0.000 0.446 113 A N 1.654 124.533 122.820 0.099 0.000 1.972 113 A HA -0.117 4.204 4.320 0.001 0.000 0.219 113 A C 2.104 179.806 177.584 0.195 0.000 1.169 113 A CA 1.169 53.300 52.037 0.156 0.000 0.635 113 A CB -0.610 18.470 19.000 0.134 0.000 0.810 113 A HN 0.144 nan 8.150 nan 0.000 0.446 114 L N -0.890 120.422 121.223 0.147 0.000 2.046 114 L HA -0.186 4.155 4.340 0.001 0.000 0.208 114 L C 3.041 179.998 176.870 0.144 0.000 1.077 114 L CA 1.077 56.008 54.840 0.151 0.000 0.747 114 L CB -0.479 41.661 42.059 0.136 0.000 0.896 114 L HN 0.419 nan 8.230 nan 0.000 0.432 115 A N -0.033 122.873 122.820 0.142 0.000 2.015 115 A HA -0.149 4.171 4.320 0.001 0.000 0.219 115 A C 2.337 179.905 177.584 -0.026 0.000 1.163 115 A CA 1.204 53.271 52.037 0.050 0.000 0.646 115 A CB -0.370 18.628 19.000 -0.004 0.000 0.806 115 A HN 0.356 nan 8.150 nan 0.000 0.448 116 R N -1.813 118.642 120.500 -0.075 0.000 2.240 116 R HA 0.064 4.404 4.340 0.001 0.000 0.203 116 R C 1.113 177.159 176.300 -0.423 0.000 1.011 116 R CA 1.021 56.962 56.100 -0.266 0.000 1.007 116 R CB -0.054 30.017 30.300 -0.381 0.000 0.911 116 R HN 0.633 nan 8.270 nan 0.000 0.468 117 H N -0.862 118.216 119.070 0.014 0.000 3.091 117 H HA 0.166 4.722 4.556 0.001 0.000 0.249 117 H C 0.264 175.606 175.328 0.023 0.000 0.985 117 H CA -0.273 55.784 56.048 0.015 0.000 1.177 117 H CB 0.585 30.353 29.762 0.009 0.000 1.456 117 H HN 0.006 nan 8.280 nan 0.000 0.467 118 L N 3.781 125.079 121.223 0.125 0.000 2.369 118 L HA 0.146 4.486 4.340 0.001 0.000 0.279 118 L C 0.004 176.912 176.870 0.063 0.000 1.108 118 L CA -0.343 54.555 54.840 0.096 0.000 0.852 118 L CB 0.238 42.352 42.059 0.092 0.000 1.169 118 L HN -0.089 nan 8.230 nan 0.000 0.452 119 R N 5.400 125.937 120.500 0.061 0.000 2.410 119 R HA 0.369 4.710 4.340 0.001 0.000 0.288 119 R C -2.416 173.908 176.300 0.039 0.000 1.051 119 R CA -2.194 53.931 56.100 0.042 0.000 1.021 119 R CB 0.286 30.611 30.300 0.042 0.000 1.032 119 R HN 0.420 nan 8.270 nan 0.000 0.481 120 P HA -0.019 nan 4.420 nan 0.000 0.261 120 P C 0.746 178.063 177.300 0.027 0.000 1.183 120 P CA 1.089 64.205 63.100 0.026 0.000 0.761 120 P CB 0.417 32.127 31.700 0.017 0.000 0.785 121 G N 2.296 111.113 108.800 0.029 0.000 2.238 121 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 121 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 121 G C 0.052 174.973 174.900 0.036 0.000 0.996 121 G CA -0.417 44.699 45.100 0.027 0.000 0.632 121 G HN 0.479 nan 8.290 nan 0.000 0.503 122 D N 1.541 121.970 120.400 0.047 0.000 2.423 122 D HA 0.370 5.011 4.640 0.001 0.000 0.238 122 D C 0.690 177.036 176.300 0.076 0.000 1.142 122 D CA 0.492 54.530 54.000 0.063 0.000 0.884 122 D CB 0.608 41.453 40.800 0.074 0.000 1.199 122 D HN 0.364 nan 8.370 nan 0.000 0.438 123 K N 0.799 121.258 120.400 0.099 0.000 2.227 123 K HA 0.417 4.737 4.320 0.001 0.000 0.280 123 K C -0.732 176.035 176.600 0.278 0.000 1.041 123 K CA -0.662 55.718 56.287 0.157 0.000 0.905 123 K CB 1.481 34.037 32.500 0.093 0.000 1.068 123 K HN 0.098 nan 8.250 nan 0.000 0.470 124 V N 4.291 124.353 119.914 0.245 0.000 2.495 124 V HA 0.276 4.397 4.120 0.001 0.000 0.298 124 V C -0.858 175.248 176.094 0.020 0.000 1.031 124 V CA -1.041 61.336 62.300 0.128 0.000 0.871 124 V CB 1.541 33.391 31.823 0.045 0.000 0.988 124 V HN 0.529 nan 8.190 nan 0.000 0.432 125 L N 4.130 125.193 121.223 -0.266 0.000 2.276 125 L HA 0.621 4.961 4.340 0.001 0.000 0.286 125 L C -0.408 176.295 176.870 -0.279 0.000 1.024 125 L CA -0.039 54.474 54.840 -0.545 0.000 0.826 125 L CB 1.132 42.428 42.059 -1.271 0.000 1.211 125 L HN 0.705 nan 8.230 nan 0.000 0.422 126 D N 4.733 125.029 120.400 -0.173 0.000 2.456 126 D HA 0.202 4.843 4.640 0.001 0.000 0.219 126 D C -0.814 175.437 176.300 -0.080 0.000 1.126 126 D CA -0.257 53.684 54.000 -0.098 0.000 0.890 126 D CB 0.466 41.242 40.800 -0.040 0.000 1.025 126 D HN 0.527 nan 8.370 nan 0.000 0.511 127 L N 3.685 124.854 121.223 -0.091 0.000 2.319 127 L HA 0.544 4.884 4.340 0.001 0.000 0.280 127 L C 0.890 177.751 176.870 -0.015 0.000 1.099 127 L CA 0.602 55.411 54.840 -0.051 0.000 0.828 127 L CB 0.793 42.833 42.059 -0.031 0.000 1.150 127 L HN 0.610 nan 8.230 nan 0.000 0.442 128 G N 2.750 111.548 108.800 -0.003 0.000 2.417 128 G HA2 -0.283 3.677 3.960 0.001 0.000 0.291 128 G HA3 -0.283 3.677 3.960 0.001 0.000 0.291 128 G C 0.541 175.447 174.900 0.011 0.000 1.094 128 G CA 0.412 45.511 45.100 -0.001 0.000 1.146 128 G HN 0.915 nan 8.290 nan 0.000 0.519 129 T N -0.634 113.936 114.554 0.028 0.000 2.978 129 T HA 0.372 4.722 4.350 0.001 0.000 0.262 129 T C 2.583 177.295 174.700 0.020 0.000 1.063 129 T CA 2.509 64.641 62.100 0.053 0.000 1.140 129 T CB -0.552 68.407 68.868 0.151 0.000 0.886 129 T HN 2.352 nan 8.240 nan 0.000 0.470 130 G N 0.952 109.748 108.800 -0.006 0.000 2.646 130 G HA2 -0.413 3.547 3.960 0.001 0.000 0.324 130 G HA3 -0.413 3.547 3.960 0.001 0.000 0.324 130 G C 1.397 176.257 174.900 -0.066 0.000 1.195 130 G CA 1.766 46.860 45.100 -0.009 0.000 0.976 130 G HN 1.115 nan 8.290 nan 0.000 0.546 131 S N 0.869 116.541 115.700 -0.047 0.000 2.474 131 S HA 0.322 4.793 4.470 0.001 0.000 0.235 131 S C 2.492 177.025 174.600 -0.112 0.000 0.997 131 S CA 1.660 59.807 58.200 -0.088 0.000 0.949 131 S CB -0.034 63.121 63.200 -0.075 0.000 0.766 131 S HN 2.843 nan 8.310 nan 0.000 0.517 132 G N 0.084 108.848 108.800 -0.061 0.000 2.175 132 G HA2 -0.320 3.640 3.960 0.001 0.000 0.244 132 G HA3 -0.320 3.640 3.960 0.001 0.000 0.244 132 G C 0.783 175.715 174.900 0.053 0.000 0.982 132 G CA 0.402 45.525 45.100 0.038 0.000 0.641 132 G HN 0.936 nan 8.290 nan 0.000 0.527 133 V N 0.970 120.867 119.914 -0.028 0.000 2.370 133 V HA -0.207 3.913 4.120 0.001 0.000 0.252 133 V C 2.625 178.650 176.094 -0.115 0.000 1.068 133 V CA 3.023 65.272 62.300 -0.085 0.000 1.061 133 V CB -0.247 31.502 31.823 -0.124 0.000 0.656 133 V HN 0.559 nan 8.190 nan 0.000 0.455 134 L N -0.327 120.850 121.223 -0.076 0.000 2.127 134 L HA 0.071 4.411 4.340 0.001 0.000 0.203 134 L C 2.826 179.657 176.870 -0.066 0.000 1.080 134 L CA 1.269 56.049 54.840 -0.101 0.000 0.768 134 L CB -1.008 41.011 42.059 -0.065 0.000 0.924 134 L HN 0.377 nan 8.230 nan 0.000 0.444 135 A N 0.742 123.559 122.820 -0.005 0.000 1.908 135 A HA -0.194 4.126 4.320 0.001 0.000 0.218 135 A C 2.225 179.798 177.584 -0.018 0.000 1.181 135 A CA 1.623 53.652 52.037 -0.013 0.000 0.627 135 A CB -0.701 18.309 19.000 0.017 0.000 0.818 135 A HN 0.348 nan 8.150 nan 0.000 0.445 136 I N -0.353 120.224 120.570 0.013 0.000 2.226 136 I HA -0.274 3.897 4.170 0.001 0.000 0.245 136 I C 2.954 179.042 176.117 -0.048 0.000 1.100 136 I CA 1.029 62.327 61.300 -0.003 0.000 1.374 136 I CB -0.309 37.694 38.000 0.005 0.000 1.057 136 I HN 0.358 nan 8.210 nan 0.000 0.413 137 A N 0.721 123.452 122.820 -0.148 0.000 1.902 137 A HA -0.159 4.161 4.320 0.001 0.000 0.217 137 A C 2.553 180.143 177.584 0.011 0.000 1.181 137 A CA 1.799 53.690 52.037 -0.243 0.000 0.623 137 A CB -0.866 17.752 19.000 -0.638 0.000 0.818 137 A HN 0.422 nan 8.150 nan 0.000 0.443 138 A N -0.380 122.436 122.820 -0.008 0.000 1.940 138 A HA -0.171 4.150 4.320 0.001 0.000 0.219 138 A C 1.956 179.567 177.584 0.045 0.000 1.176 138 A CA 1.711 53.770 52.037 0.037 0.000 0.631 138 A CB -0.408 18.596 19.000 0.007 0.000 0.814 138 A HN 0.508 nan 8.150 nan 0.000 0.446 139 E N 0.180 120.393 120.200 0.022 0.000 2.072 139 E HA -0.145 4.205 4.350 0.001 0.000 0.191 139 E C 1.860 178.492 176.600 0.053 0.000 0.985 139 E CA 0.914 57.328 56.400 0.023 0.000 0.801 139 E CB -0.285 29.417 29.700 0.003 0.000 0.750 139 E HN 0.465 nan 8.360 nan 0.000 0.452 140 K N 0.670 121.121 120.400 0.085 0.000 2.152 140 K HA -0.075 4.245 4.320 0.001 0.000 0.206 140 K C 2.174 178.842 176.600 0.114 0.000 1.048 140 K CA 0.626 56.984 56.287 0.119 0.000 0.933 140 K CB -0.272 32.356 32.500 0.214 0.000 0.721 140 K HN 0.209 nan 8.250 nan 0.000 0.447 141 L N -0.257 121.047 121.223 0.136 0.000 2.599 141 L HA 0.031 4.371 4.340 0.001 0.000 0.230 141 L C 1.082 177.987 176.870 0.058 0.000 1.141 141 L CA 0.513 55.412 54.840 0.097 0.000 0.877 141 L CB -0.140 42.001 42.059 0.136 0.000 1.009 141 L HN 0.416 nan 8.230 nan 0.000 0.447 142 G N -0.477 108.354 108.800 0.052 0.000 2.159 142 G HA2 -0.193 3.767 3.960 0.001 0.000 0.227 142 G HA3 -0.193 3.767 3.960 0.001 0.000 0.227 142 G C 0.469 175.390 174.900 0.035 0.000 0.986 142 G CA -0.264 44.857 45.100 0.035 0.000 0.651 142 G HN 0.489 nan 8.290 nan 0.000 0.523 143 G N -0.417 108.408 108.800 0.042 0.000 2.504 143 G HA2 0.587 4.548 3.960 0.001 0.000 0.288 143 G HA3 0.587 4.548 3.960 0.001 0.000 0.288 143 G C -0.279 174.639 174.900 0.029 0.000 1.182 143 G CA -0.600 44.525 45.100 0.042 0.000 0.894 143 G HN 0.343 nan 8.290 nan 0.000 0.521 144 K N 0.392 120.813 120.400 0.035 0.000 2.425 144 K HA 0.577 4.897 4.320 0.001 0.000 0.259 144 K C -0.212 176.408 176.600 0.033 0.000 0.978 144 K CA -0.267 56.033 56.287 0.021 0.000 0.883 144 K CB 1.926 34.441 32.500 0.026 0.000 1.110 144 K HN 0.557 nan 8.250 nan 0.000 0.436 145 A N 2.891 125.700 122.820 -0.018 0.000 2.325 145 A HA 0.723 5.043 4.320 0.001 0.000 0.333 145 A C -1.431 176.085 177.584 -0.113 0.000 1.155 145 A CA -0.708 51.302 52.037 -0.045 0.000 0.814 145 A CB 0.825 19.771 19.000 -0.089 0.000 1.206 145 A HN 0.593 nan 8.150 nan 0.000 0.482 146 L N 1.555 122.722 121.223 -0.094 0.000 2.381 146 L HA 0.776 5.117 4.340 0.001 0.000 0.274 146 L C 0.023 176.780 176.870 -0.187 0.000 0.988 146 L CA -0.052 54.681 54.840 -0.178 0.000 0.824 146 L CB 1.741 43.784 42.059 -0.026 0.000 1.263 146 L HN 0.781 nan 8.230 nan 0.000 0.410 147 G N 4.580 113.247 108.800 -0.223 0.000 2.417 147 G HA2 0.607 4.567 3.960 0.001 0.000 0.320 147 G HA3 0.607 4.567 3.960 0.001 0.000 0.320 147 G C -1.005 173.984 174.900 0.147 0.000 1.204 147 G CA -0.218 44.917 45.100 0.057 0.000 0.923 147 G HN 0.963 nan 8.290 nan 0.000 0.466 148 V N -0.297 119.652 119.914 0.058 0.000 2.919 148 V HA 0.887 5.008 4.120 0.001 0.000 0.316 148 V C -1.117 175.001 176.094 0.040 0.000 1.077 148 V CA -1.151 61.177 62.300 0.047 0.000 0.977 148 V CB 2.395 34.221 31.823 0.004 0.000 1.039 148 V HN 0.619 nan 8.190 nan 0.000 0.441 149 D N 0.981 121.398 120.400 0.028 0.000 2.886 149 D HA 0.360 5.001 4.640 0.001 0.000 0.216 149 D C 0.657 176.961 176.300 0.007 0.000 1.256 149 D CA -0.266 53.740 54.000 0.010 0.000 0.844 149 D CB 2.271 43.069 40.800 -0.004 0.000 1.669 149 D HN 0.694 nan 8.370 nan 0.000 0.513 150 I N -0.517 120.056 120.570 0.004 0.000 2.614 150 I HA 0.055 4.225 4.170 0.001 0.000 0.258 150 I C 0.753 176.869 176.117 -0.002 0.000 1.189 150 I CA 0.464 61.767 61.300 0.004 0.000 1.462 150 I CB -0.079 37.924 38.000 0.004 0.000 1.092 150 I HN 0.072 nan 8.210 nan 0.000 0.442 151 D N 3.062 123.456 120.400 -0.010 0.000 2.347 151 D HA 0.172 4.813 4.640 0.001 0.000 0.235 151 D C -1.443 174.845 176.300 -0.021 0.000 1.149 151 D CA -2.872 51.119 54.000 -0.016 0.000 0.850 151 D CB 1.379 42.166 40.800 -0.021 0.000 1.061 151 D HN 0.016 nan 8.370 nan 0.000 0.487 152 P HA -0.100 nan 4.420 nan 0.000 0.223 152 P C 1.426 178.705 177.300 -0.035 0.000 1.151 152 P CA 0.412 63.499 63.100 -0.022 0.000 0.787 152 P CB 0.167 31.860 31.700 -0.012 0.000 0.788 153 M N -0.024 119.556 119.600 -0.034 0.000 2.629 153 M HA -0.049 4.431 4.480 0.001 0.000 0.257 153 M C 1.826 178.092 176.300 -0.057 0.000 1.071 153 M CA 1.001 56.276 55.300 -0.041 0.000 1.077 153 M CB -1.220 31.360 32.600 -0.034 0.000 1.423 153 M HN -0.019 nan 8.290 nan 0.000 0.508 154 V N -3.930 115.942 119.914 -0.069 0.000 3.431 154 V HA 0.023 4.143 4.120 0.001 0.000 0.253 154 V C 1.951 177.944 176.094 -0.169 0.000 1.184 154 V CA 0.345 62.586 62.300 -0.099 0.000 1.104 154 V CB -0.563 31.212 31.823 -0.081 0.000 0.799 154 V HN 0.296 nan 8.190 nan 0.000 0.462 155 L N 0.354 121.481 121.223 -0.159 0.000 1.994 155 L HA -0.015 4.326 4.340 0.001 0.000 0.208 155 L C 0.217 176.942 176.870 -0.241 0.000 1.071 155 L CA 2.008 56.708 54.840 -0.234 0.000 0.745 155 L CB -2.187 39.805 42.059 -0.111 0.000 0.892 155 L HN 0.317 nan 8.230 nan 0.000 0.431 156 P HA -0.201 nan 4.420 nan 0.000 0.217 156 P C 1.503 178.717 177.300 -0.143 0.000 1.148 156 P CA 1.357 64.389 63.100 -0.113 0.000 0.828 156 P CB -0.029 31.630 31.700 -0.069 0.000 0.783 157 Q N -0.737 118.970 119.800 -0.156 0.000 2.079 157 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 157 Q C 2.277 178.148 176.000 -0.215 0.000 0.974 157 Q CA 1.620 57.335 55.803 -0.146 0.000 0.840 157 Q CB -0.759 27.908 28.738 -0.118 0.000 0.898 157 Q HN 0.188 nan 8.270 nan 0.000 0.430 158 A N 1.254 123.846 122.820 -0.380 0.000 1.933 158 A HA -0.200 4.120 4.320 0.001 0.000 0.218 158 A C 1.943 179.196 177.584 -0.552 0.000 1.175 158 A CA 1.219 52.880 52.037 -0.627 0.000 0.628 158 A CB -0.245 17.987 19.000 -1.280 0.000 0.814 158 A HN 0.205 nan 8.150 nan 0.000 0.444 159 E N -0.072 119.879 120.200 -0.415 0.000 2.072 159 E HA -0.111 4.239 4.350 0.001 0.000 0.191 159 E C 2.401 178.990 176.600 -0.019 0.000 0.985 159 E CA 1.184 57.530 56.400 -0.091 0.000 0.801 159 E CB -0.556 29.128 29.700 -0.027 0.000 0.750 159 E HN 0.566 nan 8.360 nan 0.000 0.452 160 A N 2.041 124.826 122.820 -0.058 0.000 1.902 160 A HA -0.195 4.125 4.320 0.001 0.000 0.217 160 A C 1.943 179.516 177.584 -0.018 0.000 1.181 160 A CA 1.503 53.524 52.037 -0.028 0.000 0.623 160 A CB -0.450 18.528 19.000 -0.037 0.000 0.818 160 A HN 0.143 nan 8.150 nan 0.000 0.443 161 N N 0.241 118.917 118.700 -0.040 0.000 2.244 161 N HA -0.050 4.691 4.740 0.001 0.000 0.183 161 N C 1.849 177.369 175.510 0.017 0.000 1.016 161 N CA 1.366 54.402 53.050 -0.023 0.000 0.866 161 N CB -0.466 37.993 38.487 -0.048 0.000 0.980 161 N HN 0.482 nan 8.380 nan 0.000 0.430 162 A N 1.262 124.120 122.820 0.064 0.000 1.873 162 A HA -0.117 4.204 4.320 0.001 0.000 0.215 162 A C 2.182 179.807 177.584 0.069 0.000 1.186 162 A CA 1.432 53.535 52.037 0.110 0.000 0.616 162 A CB -0.403 18.741 19.000 0.241 0.000 0.823 162 A HN 0.095 nan 8.150 nan 0.000 0.442 163 K N 1.103 121.540 120.400 0.061 0.000 2.113 163 K HA -0.178 4.143 4.320 0.001 0.000 0.208 163 K C 1.947 178.565 176.600 0.031 0.000 1.047 163 K CA 1.963 58.276 56.287 0.043 0.000 0.928 163 K CB -0.387 32.136 32.500 0.037 0.000 0.716 163 K HN 0.629 nan 8.250 nan 0.000 0.446 164 R N -0.588 119.926 120.500 0.023 0.000 2.313 164 R HA 0.093 4.433 4.340 0.001 0.000 0.199 164 R C 0.253 176.562 176.300 0.015 0.000 0.958 164 R CA 0.689 56.798 56.100 0.016 0.000 1.047 164 R CB -0.113 30.192 30.300 0.008 0.000 0.955 164 R HN 0.079 nan 8.270 nan 0.000 0.481 165 N N 0.589 119.302 118.700 0.021 0.000 2.200 165 N HA 0.068 4.809 4.740 0.001 0.000 0.224 165 N C 0.255 175.782 175.510 0.028 0.000 1.179 165 N CA 0.676 53.739 53.050 0.022 0.000 0.877 165 N CB 1.426 39.924 38.487 0.018 0.000 1.072 165 N HN 0.485 nan 8.380 nan 0.000 0.519 166 G N 1.325 110.142 108.800 0.029 0.000 2.203 166 G HA2 -0.275 3.686 3.960 0.001 0.000 0.263 166 G HA3 -0.275 3.686 3.960 0.001 0.000 0.263 166 G C 0.215 175.131 174.900 0.028 0.000 1.012 166 G CA 1.059 46.176 45.100 0.028 0.000 0.749 166 G HN 0.312 nan 8.290 nan 0.000 0.512 167 V N -4.584 115.349 119.914 0.032 0.000 3.074 167 V HA 0.918 5.038 4.120 0.001 0.000 0.314 167 V C 0.180 176.289 176.094 0.025 0.000 1.117 167 V CA -1.685 60.630 62.300 0.025 0.000 1.014 167 V CB 2.169 34.007 31.823 0.025 0.000 1.057 167 V HN 0.192 nan 8.190 nan 0.000 0.438 168 R N 2.142 122.643 120.500 0.002 0.000 2.639 168 R HA 0.455 4.795 4.340 0.001 0.000 0.273 168 R C -2.786 173.463 176.300 -0.085 0.000 1.732 168 R CA -1.316 54.776 56.100 -0.013 0.000 1.586 168 R CB 1.519 31.820 30.300 0.001 0.000 1.263 168 R HN 0.740 nan 8.270 nan 0.000 0.615 169 P HA 0.134 nan 4.420 nan 0.000 0.276 169 P C -0.743 176.241 177.300 -0.527 0.000 1.244 169 P CA -0.564 62.321 63.100 -0.360 0.000 0.801 169 P CB 0.942 32.327 31.700 -0.525 0.000 1.006 170 R N 1.071 121.285 120.500 -0.477 0.000 2.543 170 R HA 0.389 4.730 4.340 0.001 0.000 0.277 170 R C -0.776 175.087 176.300 -0.727 0.000 1.074 170 R CA 0.013 55.847 56.100 -0.444 0.000 1.076 170 R CB -0.018 30.098 30.300 -0.306 0.000 0.993 170 R HN 0.343 nan 8.270 nan 0.000 0.459 171 F N 3.831 123.723 119.950 -0.097 0.000 2.561 171 F HA 0.572 5.100 4.527 0.001 0.000 0.321 171 F C -0.580 175.149 175.800 -0.118 0.000 1.065 171 F CA -1.086 56.854 58.000 -0.099 0.000 0.934 171 F CB 1.895 40.857 39.000 -0.063 0.000 1.215 171 F HN 0.313 nan 8.300 nan 0.000 0.471 172 L N 1.588 122.880 121.223 0.116 0.000 2.565 172 L HA 0.348 4.688 4.340 0.001 0.000 0.261 172 L C -1.026 175.864 176.870 0.032 0.000 0.932 172 L CA -0.342 54.500 54.840 0.002 0.000 0.878 172 L CB 2.107 44.082 42.059 -0.140 0.000 1.333 172 L HN 0.699 nan 8.230 nan 0.000 0.409 173 E N 3.693 123.911 120.200 0.031 0.000 2.289 173 E HA 0.637 4.987 4.350 0.001 0.000 0.278 173 E C -0.015 176.604 176.600 0.033 0.000 1.032 173 E CA 0.496 56.913 56.400 0.027 0.000 0.854 173 E CB 0.843 30.557 29.700 0.023 0.000 1.046 173 E HN 0.971 nan 8.360 nan 0.000 0.409 174 G N 2.005 110.823 108.800 0.029 0.000 2.346 174 G HA2 0.025 3.986 3.960 0.001 0.000 0.294 174 G HA3 0.025 3.986 3.960 0.001 0.000 0.294 174 G C -0.798 174.120 174.900 0.031 0.000 1.294 174 G CA -0.198 44.923 45.100 0.034 0.000 0.962 174 G HN 0.615 nan 8.290 nan 0.000 0.508 175 S N -1.981 113.740 115.700 0.036 0.000 3.012 175 S HA 0.601 5.071 4.470 0.001 0.000 0.254 175 S C 1.524 176.151 174.600 0.046 0.000 1.030 175 S CA 0.396 58.615 58.200 0.030 0.000 1.053 175 S CB 0.861 64.072 63.200 0.020 0.000 1.286 175 S HN 1.531 nan 8.310 nan 0.000 0.633 176 L N 1.994 123.247 121.223 0.050 0.000 2.187 176 L HA -0.001 4.339 4.340 0.001 0.000 0.213 176 L C 1.751 178.680 176.870 0.099 0.000 1.100 176 L CA 2.236 57.121 54.840 0.074 0.000 0.765 176 L CB -1.245 40.865 42.059 0.086 0.000 0.904 176 L HN 0.702 nan 8.230 nan 0.000 0.437 177 E N -0.652 119.597 120.200 0.082 0.000 2.158 177 E HA 0.023 4.373 4.350 0.001 0.000 0.191 177 E C 2.078 178.751 176.600 0.122 0.000 0.982 177 E CA 0.973 57.427 56.400 0.091 0.000 0.823 177 E CB -0.771 28.965 29.700 0.059 0.000 0.766 177 E HN 0.430 nan 8.360 nan 0.000 0.468 178 A N 1.192 124.088 122.820 0.127 0.000 2.014 178 A HA 0.192 4.512 4.320 0.001 0.000 0.218 178 A C 2.334 180.090 177.584 0.287 0.000 1.163 178 A CA 1.317 53.459 52.037 0.174 0.000 0.652 178 A CB -0.538 18.541 19.000 0.133 0.000 0.808 178 A HN 0.311 nan 8.150 nan 0.000 0.449 179 A N -0.659 122.316 122.820 0.258 0.000 1.970 179 A HA 0.187 4.507 4.320 0.001 0.000 0.216 179 A C 1.833 179.725 177.584 0.512 0.000 1.170 179 A CA 1.028 53.294 52.037 0.381 0.000 0.645 179 A CB -0.383 18.742 19.000 0.208 0.000 0.816 179 A HN 0.338 nan 8.150 nan 0.000 0.447 180 L N 0.140 121.568 121.223 0.341 0.000 2.021 180 L HA -0.138 4.202 4.340 0.001 0.000 0.215 180 L C -0.507 176.458 176.870 0.158 0.000 1.074 180 L CA 2.301 57.301 54.840 0.267 0.000 0.760 180 L CB -1.939 40.217 42.059 0.162 0.000 0.889 180 L HN 0.208 nan 8.230 nan 0.000 0.433 181 P HA -0.148 nan 4.420 nan 0.000 0.223 181 P C 1.278 178.421 177.300 -0.263 0.000 1.144 181 P CA 1.257 64.290 63.100 -0.112 0.000 0.783 181 P CB -0.074 31.497 31.700 -0.216 0.000 0.771 182 F N -1.671 118.281 119.950 0.003 0.000 2.727 182 F HA 0.294 4.821 4.527 0.000 0.000 0.302 182 F C 1.856 177.424 175.800 -0.387 0.000 1.097 182 F CA -0.042 57.916 58.000 -0.071 0.000 1.330 182 F CB -0.321 38.722 39.000 0.073 0.000 1.084 182 F HN -0.137 nan 8.300 nan 0.000 0.578 183 G N 0.070 108.615 108.800 -0.426 0.000 2.736 183 G HA2 0.453 4.413 3.960 0.001 0.000 0.229 183 G HA3 0.453 4.413 3.960 0.001 0.000 0.229 183 G C -2.303 172.356 174.900 -0.402 0.000 1.380 183 G CA -0.902 43.605 45.100 -0.988 0.000 1.040 183 G HN -0.165 nan 8.290 nan 0.000 0.568 184 P HA 0.444 nan 4.420 nan 0.000 0.276 184 P C -1.298 175.785 177.300 -0.362 0.000 1.261 184 P CA -0.283 62.683 63.100 -0.224 0.000 0.800 184 P CB 0.894 32.578 31.700 -0.026 0.000 1.066 185 F N -0.834 119.150 119.950 0.056 0.000 2.497 185 F HA 0.307 4.834 4.527 0.001 0.000 0.331 185 F C 1.612 177.439 175.800 0.046 0.000 1.060 185 F CA -0.379 57.650 58.000 0.049 0.000 0.989 185 F CB 0.722 39.750 39.000 0.047 0.000 1.245 185 F HN 0.197 nan 8.300 nan 0.000 0.486 186 D N 0.315 120.856 120.400 0.236 0.000 2.324 186 D HA 0.140 4.780 4.640 0.001 0.000 0.212 186 D C -0.162 176.219 176.300 0.134 0.000 0.984 186 D CA 0.924 55.011 54.000 0.145 0.000 0.885 186 D CB 1.028 41.892 40.800 0.106 0.000 0.996 186 D HN 0.233 nan 8.370 nan 0.000 0.505 187 L N 0.833 122.139 121.223 0.138 0.000 2.434 187 L HA 0.402 4.742 4.340 0.001 0.000 0.260 187 L C -2.128 174.739 176.870 -0.005 0.000 0.983 187 L CA -0.891 53.986 54.840 0.061 0.000 0.820 187 L CB 2.659 44.751 42.059 0.055 0.000 1.361 187 L HN -0.216 nan 8.230 nan 0.000 0.410 188 L N 5.203 126.376 121.223 -0.084 0.000 2.409 188 L HA 0.719 5.060 4.340 0.001 0.000 0.272 188 L C -1.923 174.827 176.870 -0.201 0.000 0.980 188 L CA -0.460 54.269 54.840 -0.185 0.000 0.826 188 L CB 1.872 43.790 42.059 -0.234 0.000 1.268 188 L HN 0.355 nan 8.230 nan 0.000 0.407 189 V N 5.102 124.912 119.914 -0.174 0.000 2.444 189 V HA 0.947 5.067 4.120 0.001 0.000 0.294 189 V C -0.623 175.402 176.094 -0.114 0.000 1.022 189 V CA 0.259 62.478 62.300 -0.134 0.000 0.850 189 V CB 1.554 33.329 31.823 -0.080 0.000 0.992 189 V HN 1.193 nan 8.190 nan 0.000 0.426 190 A N 5.093 127.860 122.820 -0.087 0.000 2.522 190 A HA 0.557 4.877 4.320 0.001 0.000 0.285 190 A C -0.580 177.078 177.584 0.124 0.000 1.198 190 A CA -0.544 51.505 52.037 0.020 0.000 0.742 190 A CB 0.656 19.696 19.000 0.067 0.000 1.176 190 A HN 0.787 nan 8.150 nan 0.000 0.444 191 N N 3.461 122.201 118.700 0.066 0.000 2.719 191 N HA 0.496 5.236 4.740 0.001 0.000 0.243 191 N C -0.103 175.421 175.510 0.024 0.000 1.104 191 N CA 0.007 53.100 53.050 0.072 0.000 0.981 191 N CB -0.246 38.263 38.487 0.037 0.000 1.290 191 N HN 0.636 nan 8.380 nan 0.000 0.513 192 L N 1.712 122.952 121.223 0.028 0.000 2.741 192 L HA 0.587 4.928 4.340 0.001 0.000 0.217 192 L C -0.700 176.194 176.870 0.041 0.000 1.579 192 L CA -0.775 54.014 54.840 -0.085 0.000 2.792 192 L CB 0.040 41.892 42.059 -0.344 0.000 2.589 192 L HN 0.379 nan 8.230 nan 0.000 0.856 193 Y N -2.879 117.244 120.300 -0.295 0.000 2.641 193 Y HA 0.648 5.198 4.550 0.001 0.000 0.333 193 Y C 0.305 176.173 175.900 -0.055 0.000 1.174 193 Y CA -0.676 57.381 58.100 -0.071 0.000 1.057 193 Y CB 0.915 39.361 38.460 -0.024 0.000 1.322 193 Y HN 0.262 nan 8.280 nan 0.000 0.457 194 A N 1.176 124.149 122.820 0.256 0.000 1.873 194 A HA -0.175 4.145 4.320 0.001 0.000 0.218 194 A C 1.598 179.207 177.584 0.042 0.000 1.193 194 A CA 2.417 54.575 52.037 0.201 0.000 0.629 194 A CB -0.807 18.311 19.000 0.197 0.000 0.826 194 A HN 0.916 nan 8.150 nan 0.000 0.447 195 E N -0.649 119.567 120.200 0.025 0.000 2.118 195 E HA -0.163 4.188 4.350 0.001 0.000 0.195 195 E C 1.864 178.312 176.600 -0.254 0.000 0.992 195 E CA 1.129 57.504 56.400 -0.042 0.000 0.804 195 E CB -0.375 29.397 29.700 0.120 0.000 0.741 195 E HN 0.524 nan 8.360 nan 0.000 0.458 196 L N 0.373 121.175 121.223 -0.701 0.000 2.027 196 L HA -0.145 4.196 4.340 0.001 0.000 0.206 196 L C 1.924 178.580 176.870 -0.356 0.000 1.074 196 L CA 1.901 56.335 54.840 -0.678 0.000 0.745 196 L CB -0.630 40.745 42.059 -1.140 0.000 0.898 196 L HN 0.215 nan 8.230 nan 0.000 0.433 197 H N -0.024 118.920 119.070 -0.210 0.000 2.319 197 H HA -0.098 4.459 4.556 0.001 0.000 0.297 197 H C 2.159 177.407 175.328 -0.134 0.000 1.097 197 H CA 1.547 57.573 56.048 -0.038 0.000 1.285 197 H CB -0.654 29.143 29.762 0.059 0.000 1.368 197 H HN 0.507 nan 8.280 nan 0.000 0.495 198 A N 0.966 123.795 122.820 0.015 0.000 1.978 198 A HA -0.078 4.242 4.320 0.001 0.000 0.220 198 A C 2.653 180.175 177.584 -0.103 0.000 1.170 198 A CA 1.722 53.736 52.037 -0.040 0.000 0.636 198 A CB -0.663 18.327 19.000 -0.017 0.000 0.810 198 A HN 0.452 nan 8.150 nan 0.000 0.448 199 A N -1.460 121.277 122.820 -0.139 0.000 2.016 199 A HA 0.229 4.549 4.320 0.001 0.000 0.217 199 A C 1.675 179.133 177.584 -0.210 0.000 1.162 199 A CA 1.123 53.074 52.037 -0.144 0.000 0.662 199 A CB -0.206 18.715 19.000 -0.132 0.000 0.812 199 A HN 0.366 nan 8.150 nan 0.000 0.450 200 L N -1.051 119.963 121.223 -0.348 0.000 2.567 200 L HA 0.279 4.620 4.340 0.001 0.000 0.225 200 L C 2.530 178.895 176.870 -0.841 0.000 1.119 200 L CA 0.795 55.274 54.840 -0.601 0.000 0.871 200 L CB -0.751 40.830 42.059 -0.797 0.000 1.036 200 L HN 0.353 nan 8.230 nan 0.000 0.459 201 A N 1.298 123.809 122.820 -0.516 0.000 1.873 201 A HA -0.122 4.199 4.320 0.001 0.000 0.218 201 A C -0.165 177.419 177.584 -0.000 0.000 1.193 201 A CA 1.944 53.842 52.037 -0.231 0.000 0.629 201 A CB -1.839 17.125 19.000 -0.060 0.000 0.826 201 A HN 0.351 nan 8.150 nan 0.000 0.447 202 P HA -0.130 nan 4.420 nan 0.000 0.222 202 P C 1.001 178.311 177.300 0.016 0.000 1.147 202 P CA 0.922 64.029 63.100 0.012 0.000 0.790 202 P CB -0.111 31.576 31.700 -0.022 0.000 0.780 203 R N -0.836 119.629 120.500 -0.058 0.000 2.093 203 R HA 0.008 4.349 4.340 0.001 0.000 0.224 203 R C 2.514 178.899 176.300 0.142 0.000 1.101 203 R CA 0.957 57.052 56.100 -0.008 0.000 0.979 203 R CB -1.737 28.516 30.300 -0.079 0.000 0.877 203 R HN 0.403 nan 8.270 nan 0.000 0.441 204 Y N 0.561 120.938 120.300 0.130 0.000 2.165 204 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 204 Y C 2.623 178.729 175.900 0.344 0.000 1.155 204 Y CA 1.009 59.221 58.100 0.186 0.000 1.164 204 Y CB -0.134 38.394 38.460 0.114 0.000 0.978 204 Y HN 0.076 nan 8.280 nan 0.000 0.513 205 R N 1.113 121.925 120.500 0.520 0.000 2.091 205 R HA -0.210 4.131 4.340 0.001 0.000 0.238 205 R C 1.636 178.003 176.300 0.111 0.000 1.136 205 R CA 2.036 58.220 56.100 0.141 0.000 0.959 205 R CB -0.191 30.012 30.300 -0.163 0.000 0.856 205 R HN 0.414 nan 8.270 nan 0.000 0.437 206 E N -0.491 119.784 120.200 0.126 0.000 2.274 206 E HA -0.065 4.285 4.350 0.001 0.000 0.194 206 E C 1.619 178.305 176.600 0.145 0.000 0.996 206 E CA 0.830 57.287 56.400 0.096 0.000 0.840 206 E CB 0.131 29.873 29.700 0.070 0.000 0.772 206 E HN 0.456 nan 8.360 nan 0.000 0.491 207 A N 0.401 123.350 122.820 0.215 0.000 2.123 207 A HA 0.091 4.411 4.320 0.001 0.000 0.214 207 A C 0.813 178.588 177.584 0.319 0.000 1.152 207 A CA 0.353 52.565 52.037 0.292 0.000 0.728 207 A CB 0.115 19.290 19.000 0.291 0.000 0.814 207 A HN 0.067 nan 8.150 nan 0.000 0.464 208 L N 0.827 122.192 121.223 0.236 0.000 2.329 208 L HA 0.425 4.765 4.340 0.001 0.000 0.279 208 L C 0.085 177.034 176.870 0.132 0.000 1.014 208 L CA -1.219 53.748 54.840 0.213 0.000 0.814 208 L CB 2.010 44.205 42.059 0.227 0.000 1.257 208 L HN 0.181 nan 8.230 nan 0.000 0.424 209 V N 0.997 120.976 119.914 0.108 0.000 2.963 209 V HA 0.261 4.381 4.120 0.001 0.000 0.306 209 V C -2.261 173.864 176.094 0.050 0.000 1.077 209 V CA -1.680 60.655 62.300 0.059 0.000 1.124 209 V CB -0.360 31.489 31.823 0.043 0.000 0.987 209 V HN 0.571 nan 8.190 nan 0.000 0.487 210 P HA 0.260 nan 4.420 nan 0.000 0.262 210 P C 0.976 178.297 177.300 0.035 0.000 1.182 210 P CA 1.872 64.982 63.100 0.016 0.000 0.761 210 P CB 0.479 32.182 31.700 0.005 0.000 0.795 211 G N 1.836 110.662 108.800 0.044 0.000 2.217 211 G HA2 -0.159 3.802 3.960 0.001 0.000 0.246 211 G HA3 -0.159 3.802 3.960 0.001 0.000 0.246 211 G C 0.629 175.577 174.900 0.081 0.000 0.990 211 G CA -0.189 44.946 45.100 0.058 0.000 0.627 211 G HN 0.886 nan 8.290 nan 0.000 0.522 212 G N -0.457 108.400 108.800 0.095 0.000 2.599 212 G HA2 0.620 4.581 3.960 0.001 0.000 0.264 212 G HA3 0.620 4.581 3.960 0.001 0.000 0.264 212 G C -0.034 174.945 174.900 0.131 0.000 1.200 212 G CA -0.273 44.895 45.100 0.113 0.000 0.896 212 G HN 0.524 nan 8.290 nan 0.000 0.536 213 R N -1.197 119.359 120.500 0.093 0.000 2.854 213 R HA 0.674 5.014 4.340 0.001 0.000 0.271 213 R C -0.542 175.743 176.300 -0.025 0.000 0.996 213 R CA -0.465 55.658 56.100 0.038 0.000 0.961 213 R CB 2.273 32.545 30.300 -0.047 0.000 1.182 213 R HN 0.703 nan 8.270 nan 0.000 0.479 214 A N 2.624 125.381 122.820 -0.104 0.000 2.343 214 A HA 0.567 4.888 4.320 0.001 0.000 0.308 214 A C -1.177 176.256 177.584 -0.252 0.000 1.092 214 A CA -0.654 51.242 52.037 -0.235 0.000 0.751 214 A CB 0.745 19.492 19.000 -0.422 0.000 1.203 214 A HN 0.545 nan 8.150 nan 0.000 0.452 215 L N 3.928 124.996 121.223 -0.258 0.000 2.295 215 L HA 0.440 4.780 4.340 0.001 0.000 0.281 215 L C -0.921 175.820 176.870 -0.216 0.000 1.018 215 L CA -0.210 54.500 54.840 -0.218 0.000 0.841 215 L CB 0.904 42.869 42.059 -0.157 0.000 1.218 215 L HN 0.559 nan 8.230 nan 0.000 0.424 216 L N 2.837 123.921 121.223 -0.233 0.000 2.307 216 L HA 0.674 5.015 4.340 0.001 0.000 0.284 216 L C 0.190 176.973 176.870 -0.144 0.000 1.023 216 L CA -0.018 54.616 54.840 -0.344 0.000 0.810 216 L CB 1.950 43.625 42.059 -0.640 0.000 1.231 216 L HN 0.562 nan 8.230 nan 0.000 0.423 217 T N 0.476 115.045 114.554 0.026 0.000 2.590 217 T HA 0.590 4.940 4.350 0.001 0.000 0.282 217 T C 0.673 175.558 174.700 0.308 0.000 0.989 217 T CA 0.392 62.583 62.100 0.150 0.000 1.091 217 T CB 1.392 70.316 68.868 0.093 0.000 1.460 217 T HN 0.861 nan 8.240 nan 0.000 0.499 218 G N 0.717 109.668 108.800 0.252 0.000 2.155 218 G HA2 -0.190 3.770 3.960 0.001 0.000 0.257 218 G HA3 -0.190 3.770 3.960 0.001 0.000 0.257 218 G C 0.128 175.374 174.900 0.578 0.000 0.983 218 G CA 0.553 45.820 45.100 0.280 0.000 0.676 218 G HN 0.781 nan 8.290 nan 0.000 0.528 219 I N 1.061 121.952 120.570 0.534 0.000 2.342 219 I HA 0.340 4.511 4.170 0.001 0.000 0.291 219 I C 1.058 177.374 176.117 0.332 0.000 1.010 219 I CA -0.809 60.740 61.300 0.415 0.000 1.308 219 I CB 1.052 39.219 38.000 0.279 0.000 1.400 219 I HN -0.034 nan 8.210 nan 0.000 0.488 220 L N 7.514 128.796 121.223 0.098 0.000 2.416 220 L HA 0.107 4.447 4.340 0.001 0.000 0.272 220 L C 1.727 178.539 176.870 -0.096 0.000 1.161 220 L CA -0.141 54.559 54.840 -0.233 0.000 0.845 220 L CB 0.336 42.232 42.059 -0.271 0.000 1.119 220 L HN 0.632 nan 8.230 nan 0.000 0.464 221 K N 2.135 122.452 120.400 -0.138 0.000 2.023 221 K HA -0.261 4.059 4.320 0.001 0.000 0.227 221 K C 1.304 177.880 176.600 -0.039 0.000 1.054 221 K CA 2.539 58.787 56.287 -0.066 0.000 0.977 221 K CB -0.341 32.106 32.500 -0.089 0.000 0.733 221 K HN 0.888 nan 8.250 nan 0.000 0.451 222 D N -0.649 119.716 120.400 -0.058 0.000 2.378 222 D HA -0.085 4.555 4.640 0.001 0.000 0.227 222 D C 1.346 177.642 176.300 -0.006 0.000 1.012 222 D CA 0.541 54.524 54.000 -0.029 0.000 0.905 222 D CB -0.105 40.673 40.800 -0.037 0.000 0.895 222 D HN 0.016 nan 8.370 nan 0.000 0.532 223 R N -0.297 120.206 120.500 0.005 0.000 2.362 223 R HA 0.442 4.782 4.340 0.001 0.000 0.227 223 R C 1.902 178.239 176.300 0.061 0.000 0.905 223 R CA 0.574 56.697 56.100 0.039 0.000 1.067 223 R CB -0.102 30.233 30.300 0.058 0.000 1.078 223 R HN 0.167 nan 8.270 nan 0.000 0.516 224 A N 1.453 124.305 122.820 0.053 0.000 1.978 224 A HA -0.050 4.271 4.320 0.001 0.000 0.220 224 A C -0.653 176.969 177.584 0.064 0.000 1.170 224 A CA 1.141 53.218 52.037 0.066 0.000 0.636 224 A CB -1.009 18.022 19.000 0.053 0.000 0.810 224 A HN 0.178 nan 8.150 nan 0.000 0.448 225 P HA -0.100 nan 4.420 nan 0.000 0.221 225 P C 1.673 179.003 177.300 0.050 0.000 1.150 225 P CA 0.921 64.051 63.100 0.049 0.000 0.800 225 P CB -0.198 31.523 31.700 0.035 0.000 0.787 226 L N -3.091 118.161 121.223 0.048 0.000 2.313 226 L HA -0.008 4.332 4.340 0.001 0.000 0.214 226 L C 1.617 178.512 176.870 0.043 0.000 1.119 226 L CA 1.117 55.982 54.840 0.041 0.000 0.809 226 L CB -1.000 41.079 42.059 0.034 0.000 0.933 226 L HN -0.198 nan 8.230 nan 0.000 0.449 227 V N 0.701 120.654 119.914 0.064 0.000 2.379 227 V HA -0.154 3.966 4.120 0.001 0.000 0.245 227 V C 2.839 178.958 176.094 0.041 0.000 1.044 227 V CA 1.767 64.101 62.300 0.057 0.000 1.036 227 V CB -0.776 31.100 31.823 0.089 0.000 0.664 227 V HN 0.470 nan 8.190 nan 0.000 0.453 228 R N 0.120 120.679 120.500 0.098 0.000 2.083 228 R HA -0.191 4.150 4.340 0.001 0.000 0.237 228 R C 2.360 178.704 176.300 0.073 0.000 1.137 228 R CA 1.906 58.091 56.100 0.141 0.000 0.951 228 R CB -0.316 30.062 30.300 0.131 0.000 0.851 228 R HN 0.622 nan 8.270 nan 0.000 0.434 229 E N 0.312 120.540 120.200 0.048 0.000 2.047 229 E HA -0.150 4.201 4.350 0.001 0.000 0.191 229 E C 2.080 178.688 176.600 0.012 0.000 0.987 229 E CA 1.074 57.493 56.400 0.032 0.000 0.799 229 E CB -0.099 29.617 29.700 0.028 0.000 0.752 229 E HN 0.349 nan 8.360 nan 0.000 0.449 230 A N 1.248 124.066 122.820 -0.004 0.000 1.877 230 A HA -0.191 4.130 4.320 0.001 0.000 0.216 230 A C 2.148 179.715 177.584 -0.028 0.000 1.186 230 A CA 1.371 53.397 52.037 -0.019 0.000 0.620 230 A CB -0.311 18.672 19.000 -0.027 0.000 0.822 230 A HN 0.130 nan 8.150 nan 0.000 0.443 231 M N -0.592 118.938 119.600 -0.117 0.000 2.319 231 M HA -0.025 4.455 4.480 0.001 0.000 0.265 231 M C 2.421 178.723 176.300 0.003 0.000 1.068 231 M CA 1.345 56.524 55.300 -0.202 0.000 1.118 231 M CB -1.349 30.678 32.600 -0.955 0.000 1.395 231 M HN 0.503 nan 8.290 nan 0.000 0.435 232 A N 0.271 123.099 122.820 0.013 0.000 1.929 232 A HA 0.062 4.383 4.320 0.001 0.000 0.216 232 A C 2.410 180.026 177.584 0.053 0.000 1.176 232 A CA 1.738 53.818 52.037 0.071 0.000 0.628 232 A CB -1.277 17.767 19.000 0.073 0.000 0.816 232 A HN 0.487 nan 8.150 nan 0.000 0.444 233 G N -0.521 108.300 108.800 0.036 0.000 2.408 233 G HA2 0.081 4.041 3.960 0.001 0.000 0.217 233 G HA3 0.081 4.041 3.960 0.001 0.000 0.217 233 G C 1.455 176.367 174.900 0.021 0.000 1.150 233 G CA 1.025 46.138 45.100 0.022 0.000 0.776 233 G HN 0.821 nan 8.290 nan 0.000 0.542 234 A N -0.268 122.587 122.820 0.057 0.000 2.252 234 A HA 0.463 4.784 4.320 0.001 0.000 0.207 234 A C 1.972 179.510 177.584 -0.075 0.000 1.194 234 A CA 1.264 53.332 52.037 0.052 0.000 0.809 234 A CB -0.558 18.569 19.000 0.212 0.000 0.814 234 A HN 1.582 nan 8.150 nan 0.000 0.482 235 G N -2.020 106.750 108.800 -0.049 0.000 2.157 235 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 235 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 235 G C -0.007 174.801 174.900 -0.153 0.000 0.982 235 G CA 0.040 45.063 45.100 -0.128 0.000 0.650 235 G HN 0.343 nan 8.290 nan 0.000 0.527 236 F N 1.118 121.058 119.950 -0.017 0.000 2.429 236 F HA 0.521 5.048 4.527 0.001 0.000 0.348 236 F C 1.235 177.102 175.800 0.112 0.000 1.109 236 F CA -0.474 57.543 58.000 0.029 0.000 1.232 236 F CB 0.751 39.715 39.000 -0.060 0.000 1.157 236 F HN 0.021 nan 8.300 nan 0.000 0.564 237 R N 4.511 125.210 120.500 0.331 0.000 2.308 237 R HA 0.329 4.669 4.340 0.001 0.000 0.305 237 R C -2.734 173.766 176.300 0.333 0.000 1.053 237 R CA -1.687 54.564 56.100 0.252 0.000 0.957 237 R CB 0.892 31.284 30.300 0.153 0.000 1.022 237 R HN 0.235 nan 8.270 nan 0.000 0.461 238 P HA 0.135 nan 4.420 nan 0.000 0.275 238 P C -0.414 176.841 177.300 -0.076 0.000 1.227 238 P CA -0.098 63.014 63.100 0.020 0.000 0.781 238 P CB 1.038 32.757 31.700 0.032 0.000 0.906 239 L N 0.677 121.768 121.223 -0.220 0.000 2.790 239 L HA 0.406 4.746 4.340 0.001 0.000 0.219 239 L C 1.277 178.073 176.870 -0.122 0.000 2.006 239 L CA -0.924 53.854 54.840 -0.103 0.000 2.500 239 L CB -0.235 41.793 42.059 -0.052 0.000 2.732 239 L HN 0.348 nan 8.230 nan 0.000 0.605 240 E N 1.083 121.249 120.200 -0.057 0.000 2.391 240 E HA 0.146 4.497 4.350 0.001 0.000 0.255 240 E C -1.147 175.391 176.600 -0.104 0.000 1.187 240 E CA -0.025 56.345 56.400 -0.050 0.000 0.941 240 E CB 0.833 30.537 29.700 0.006 0.000 1.010 240 E HN 0.408 nan 8.360 nan 0.000 0.458 241 E N -0.663 119.496 120.200 -0.068 0.000 2.266 241 E HA 0.657 5.007 4.350 0.001 0.000 0.268 241 E C -1.269 175.319 176.600 -0.020 0.000 0.879 241 E CA -1.200 55.162 56.400 -0.063 0.000 0.762 241 E CB 2.152 31.819 29.700 -0.054 0.000 1.199 241 E HN 0.643 nan 8.360 nan 0.000 0.422 242 A N 1.356 124.174 122.820 -0.002 0.000 2.414 242 A HA 0.840 5.160 4.320 0.001 0.000 0.306 242 A C -1.281 176.326 177.584 0.037 0.000 1.054 242 A CA -0.479 51.569 52.037 0.018 0.000 0.724 242 A CB 1.713 20.728 19.000 0.025 0.000 1.267 242 A HN 0.588 nan 8.150 nan 0.000 0.418 243 A N 1.159 124.004 122.820 0.042 0.000 2.413 243 A HA 0.879 5.199 4.320 0.001 0.000 0.307 243 A C -0.682 176.942 177.584 0.067 0.000 1.087 243 A CA -0.437 51.638 52.037 0.063 0.000 0.750 243 A CB 1.460 20.487 19.000 0.044 0.000 1.296 243 A HN 0.944 nan 8.150 nan 0.000 0.423 244 E N 1.057 121.317 120.200 0.101 0.000 2.311 244 E HA 0.479 4.829 4.350 0.001 0.000 0.281 244 E C 0.505 177.189 176.600 0.139 0.000 0.905 244 E CA 0.106 56.560 56.400 0.090 0.000 0.778 244 E CB 1.421 31.159 29.700 0.064 0.000 1.240 244 E HN 2.078 nan 8.360 nan 0.000 0.410 245 G N 4.294 113.149 108.800 0.092 0.000 2.634 245 G HA2 -0.389 3.571 3.960 0.001 0.000 0.309 245 G HA3 -0.389 3.571 3.960 0.001 0.000 0.309 245 G C 0.566 175.483 174.900 0.029 0.000 1.265 245 G CA 0.658 45.807 45.100 0.082 0.000 0.998 245 G HN 0.725 nan 8.290 nan 0.000 0.551 246 E N 0.745 120.905 120.200 -0.068 0.000 2.368 246 E HA 0.166 4.516 4.350 0.001 0.000 0.188 246 E C -0.318 175.983 176.600 -0.499 0.000 1.061 246 E CA -0.122 56.100 56.400 -0.297 0.000 0.933 246 E CB -0.036 29.438 29.700 -0.376 0.000 1.091 246 E HN 0.505 nan 8.360 nan 0.000 0.458 247 W N 0.332 121.638 121.300 0.011 0.000 2.781 247 W HA 0.460 5.120 4.660 0.001 0.000 0.345 247 W C -0.168 176.366 176.519 0.025 0.000 1.085 247 W CA -0.956 56.407 57.345 0.031 0.000 1.198 247 W CB 1.603 31.077 29.460 0.024 0.000 1.423 247 W HN -0.109 nan 8.180 nan 0.000 0.532 248 V N 0.624 120.706 119.914 0.280 0.000 3.074 248 V HA 0.790 4.911 4.120 0.001 0.000 0.314 248 V C -1.439 174.744 176.094 0.149 0.000 1.117 248 V CA -1.493 60.905 62.300 0.163 0.000 1.014 248 V CB 1.726 33.602 31.823 0.089 0.000 1.057 248 V HN 0.597 nan 8.190 nan 0.000 0.438 249 L N 2.162 123.431 121.223 0.077 0.000 2.362 249 L HA 0.710 5.050 4.340 0.001 0.000 0.275 249 L C -1.392 175.459 176.870 -0.031 0.000 0.998 249 L CA -0.624 54.234 54.840 0.030 0.000 0.820 249 L CB 1.629 43.701 42.059 0.021 0.000 1.270 249 L HN 0.752 nan 8.230 nan 0.000 0.415 250 L N 5.546 126.725 121.223 -0.072 0.000 2.298 250 L HA 0.722 5.063 4.340 0.001 0.000 0.284 250 L C -0.021 176.673 176.870 -0.293 0.000 1.013 250 L CA -0.524 54.205 54.840 -0.186 0.000 0.824 250 L CB 1.654 43.689 42.059 -0.040 0.000 1.221 250 L HN 0.736 nan 8.230 nan 0.000 0.418 251 A N 3.650 126.212 122.820 -0.430 0.000 2.306 251 A HA 0.800 5.120 4.320 0.001 0.000 0.314 251 A C -1.387 175.805 177.584 -0.655 0.000 1.164 251 A CA -0.198 51.583 52.037 -0.426 0.000 0.822 251 A CB 0.574 19.366 19.000 -0.347 0.000 1.130 251 A HN 0.598 nan 8.150 nan 0.000 0.496 252 Y N -0.122 120.047 120.300 -0.219 0.000 2.553 252 Y HA 0.581 5.131 4.550 0.001 0.000 0.347 252 Y C 0.709 176.608 175.900 -0.002 0.000 1.019 252 Y CA -0.379 57.660 58.100 -0.102 0.000 1.032 252 Y CB 2.513 40.844 38.460 -0.216 0.000 1.284 252 Y HN 0.874 nan 8.280 nan 0.000 0.466 253 G N 1.241 110.217 108.800 0.294 0.000 2.400 253 G HA2 0.684 4.645 3.960 0.001 0.000 0.333 253 G HA3 0.684 4.645 3.960 0.001 0.000 0.333 253 G C -1.063 174.059 174.900 0.370 0.000 1.143 253 G CA -0.923 44.326 45.100 0.249 0.000 0.914 253 G HN 0.717 nan 8.290 nan 0.000 0.480 254 R N 0.000 120.665 120.500 0.274 0.000 2.786 254 R HA 0.000 4.340 4.340 0.001 0.000 0.208 254 R CA 0.000 56.130 56.100 0.050 0.000 0.921 254 R CB 0.000 30.197 30.300 -0.171 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535