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 1o12_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVEKVLIVDP IDGEFTGDVE IEEGKIVKVE KRECIPRGVL XPGFVDPHIH DATA SEQUENCE GVVGADTXNC DFSEXEEFLY SQGVTTFLAT TVSTSLEKXK EILRKARDYI DATA SEQUENCE LENPSTSLLG VHLEGPYISK EKKGAHSEKH IRPPSERELS EIDSPAKXLT DATA SEQUENCE FAPEIESSEL LLRLVKRDIV LSAGHSIATF EEFXKFYKEG VKRITHFPNG DATA SEQUENCE LKPLHHREIG ITGAGLLLDD VKLELICDGV HLSREXVKLV YKVKKANGIV DATA SEQUENCE LVTDSISAAG LKDGTTTLGD LVVKVKDGVP RLEDGTLAGS TLFFSQAVKN DATA SEQUENCE FRKFTGCSIT ELAKVSSYNS CVELGLDDRG RIAEGTRADL VLLDEDLNVV DATA SEQUENCE XTIKEGEVVF RSR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.110 176.117 -0.012 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 3 V N 7.361 127.269 119.914 -0.010 0.000 2.357 3 V HA 0.494 4.618 4.120 0.008 0.000 0.284 3 V C -0.137 175.955 176.094 -0.004 0.000 1.018 3 V CA -0.363 61.929 62.300 -0.013 0.000 0.841 3 V CB 1.455 33.266 31.823 -0.020 0.000 0.991 3 V HN 0.750 nan 8.190 nan 0.000 0.437 4 E N 3.795 123.993 120.200 -0.003 0.000 2.249 4 E HA 0.621 4.976 4.350 0.008 0.000 0.263 4 E C -0.819 175.785 176.600 0.006 0.000 0.950 4 E CA -1.156 55.247 56.400 0.005 0.000 0.827 4 E CB 1.308 31.011 29.700 0.006 0.000 1.220 4 E HN 0.432 nan 8.360 nan 0.000 0.411 5 K N -0.494 119.915 120.400 0.015 0.000 3.451 5 K HA -0.165 4.159 4.320 0.008 0.000 0.273 5 K C -0.490 176.115 176.600 0.009 0.000 0.944 5 K CA 0.731 57.028 56.287 0.016 0.000 0.734 5 K CB -1.989 30.517 32.500 0.011 0.000 1.437 5 K HN 0.487 nan 8.250 nan 0.000 0.454 6 V N -2.909 117.009 119.914 0.007 0.000 3.074 6 V HA 0.540 4.665 4.120 0.008 0.000 0.314 6 V C 0.220 176.299 176.094 -0.024 0.000 1.117 6 V CA -1.425 60.868 62.300 -0.011 0.000 1.014 6 V CB 2.303 34.111 31.823 -0.026 0.000 1.057 6 V HN 0.291 nan 8.190 nan 0.000 0.438 7 L N 2.810 124.009 121.223 -0.040 0.000 2.334 7 L HA 0.476 4.821 4.340 0.008 0.000 0.286 7 L C -0.370 176.414 176.870 -0.145 0.000 1.108 7 L CA -0.289 54.510 54.840 -0.068 0.000 0.875 7 L CB -0.069 41.965 42.059 -0.041 0.000 1.246 7 L HN 0.613 nan 8.230 nan 0.000 0.439 8 I N 4.769 125.180 120.570 -0.264 0.000 2.556 8 I HA 0.084 4.258 4.170 0.008 0.000 0.284 8 I C -0.172 175.644 176.117 -0.501 0.000 1.114 8 I CA -0.116 60.941 61.300 -0.405 0.000 1.418 8 I CB 1.094 38.730 38.000 -0.607 0.000 1.394 8 I HN 0.217 nan 8.210 nan 0.000 0.552 9 V N 5.162 124.893 119.914 -0.305 0.000 2.409 9 V HA 0.283 4.407 4.120 0.008 0.000 0.290 9 V C -0.673 175.325 176.094 -0.160 0.000 1.017 9 V CA -0.563 61.604 62.300 -0.222 0.000 0.841 9 V CB 1.569 33.334 31.823 -0.097 0.000 1.003 9 V HN 0.691 nan 8.190 nan 0.000 0.426 10 D N 5.394 125.698 120.400 -0.159 0.000 2.362 10 D HA 0.544 5.189 4.640 0.008 0.000 0.247 10 D C -1.837 174.409 176.300 -0.091 0.000 1.050 10 D CA -1.928 52.015 54.000 -0.095 0.000 0.839 10 D CB 3.188 43.962 40.800 -0.043 0.000 1.283 10 D HN 0.196 nan 8.370 nan 0.000 0.477 11 P HA -0.031 nan 4.420 nan 0.000 0.219 11 P C 0.745 177.916 177.300 -0.215 0.000 1.146 11 P CA 1.038 64.015 63.100 -0.205 0.000 0.808 11 P CB 0.332 31.756 31.700 -0.460 0.000 0.779 12 I N -1.573 118.869 120.570 -0.213 0.000 3.300 12 I HA 0.037 4.212 4.170 0.008 0.000 0.279 12 I C 1.202 177.306 176.117 -0.020 0.000 1.172 12 I CA 0.606 61.828 61.300 -0.130 0.000 1.431 12 I CB -0.092 37.811 38.000 -0.160 0.000 1.240 12 I HN -0.232 nan 8.210 nan 0.000 0.453 13 D N 1.277 121.694 120.400 0.028 0.000 2.340 13 D HA 0.188 4.832 4.640 0.008 0.000 0.220 13 D C 1.059 177.480 176.300 0.202 0.000 1.039 13 D CA 0.864 54.939 54.000 0.126 0.000 0.866 13 D CB 0.343 41.269 40.800 0.209 0.000 0.913 13 D HN 0.401 nan 8.370 nan 0.000 0.523 14 G N 1.612 110.481 108.800 0.115 0.000 2.660 14 G HA2 -0.186 3.779 3.960 0.008 0.000 0.215 14 G HA3 -0.186 3.779 3.960 0.008 0.000 0.215 14 G C -0.626 174.308 174.900 0.056 0.000 1.345 14 G CA -0.467 44.703 45.100 0.116 0.000 0.877 14 G HN 0.275 nan 8.290 nan 0.000 0.549 15 E N -0.660 119.571 120.200 0.051 0.000 2.183 15 E HA 0.771 5.126 4.350 0.008 0.000 0.271 15 E C -0.560 176.056 176.600 0.027 0.000 0.919 15 E CA -0.816 55.513 56.400 -0.120 0.000 0.781 15 E CB 2.077 31.740 29.700 -0.062 0.000 1.140 15 E HN 1.458 nan 8.360 nan 0.000 0.402 16 F N -1.932 118.024 119.950 0.009 0.000 2.725 16 F HA 0.365 4.897 4.527 0.008 0.000 0.309 16 F C -0.639 175.165 175.800 0.006 0.000 1.132 16 F CA -1.228 56.777 58.000 0.008 0.000 0.957 16 F CB 0.799 39.802 39.000 0.004 0.000 1.286 16 F HN 0.377 nan 8.300 nan 0.000 0.440 17 T N -0.276 114.423 114.554 0.242 0.000 2.913 17 T HA 0.772 5.127 4.350 0.008 0.000 0.297 17 T C 0.111 174.952 174.700 0.235 0.000 1.029 17 T CA 0.393 62.583 62.100 0.151 0.000 1.104 17 T CB 1.015 69.941 68.868 0.097 0.000 0.964 17 T HN 1.973 nan 8.240 nan 0.000 0.532 18 G N 1.631 110.522 108.800 0.152 0.000 2.356 18 G HA2 0.468 4.433 3.960 0.008 0.000 0.281 18 G HA3 0.468 4.433 3.960 0.008 0.000 0.281 18 G C -2.270 172.683 174.900 0.088 0.000 1.246 18 G CA -0.802 44.390 45.100 0.154 0.000 0.889 18 G HN 0.742 nan 8.290 nan 0.000 0.486 19 D N -0.674 119.777 120.400 0.085 0.000 2.671 19 D HA 0.631 5.276 4.640 0.008 0.000 0.232 19 D C -0.717 175.614 176.300 0.052 0.000 1.114 19 D CA -0.284 53.746 54.000 0.049 0.000 0.858 19 D CB 2.351 43.171 40.800 0.034 0.000 1.544 19 D HN 0.352 nan 8.370 nan 0.000 0.471 20 V N 0.884 120.814 119.914 0.028 0.000 2.604 20 V HA 0.363 4.488 4.120 0.008 0.000 0.305 20 V C -0.199 175.902 176.094 0.012 0.000 1.043 20 V CA -0.747 61.567 62.300 0.023 0.000 0.888 20 V CB 2.072 33.899 31.823 0.007 0.000 0.995 20 V HN 0.421 nan 8.190 nan 0.000 0.429 21 E N 3.847 124.055 120.200 0.013 0.000 2.145 21 E HA 0.604 4.959 4.350 0.008 0.000 0.270 21 E C -1.335 175.266 176.600 0.002 0.000 0.906 21 E CA -0.506 55.898 56.400 0.006 0.000 0.761 21 E CB 1.476 31.181 29.700 0.008 0.000 1.116 21 E HN 0.600 nan 8.360 nan 0.000 0.408 22 I N 3.572 124.140 120.570 -0.004 0.000 2.362 22 I HA 0.277 4.452 4.170 0.008 0.000 0.289 22 I C -0.298 175.813 176.117 -0.009 0.000 0.994 22 I CA -0.506 60.789 61.300 -0.008 0.000 1.158 22 I CB 1.705 39.697 38.000 -0.015 0.000 1.315 22 I HN 0.485 nan 8.210 nan 0.000 0.451 23 E N 6.827 127.023 120.200 -0.007 0.000 2.182 23 E HA 0.161 4.515 4.350 0.008 0.000 0.258 23 E C -0.545 176.050 176.600 -0.009 0.000 0.879 23 E CA -0.529 55.867 56.400 -0.007 0.000 0.754 23 E CB 0.964 30.662 29.700 -0.004 0.000 1.162 23 E HN 0.586 nan 8.360 nan 0.000 0.419 24 E N 3.271 123.464 120.200 -0.011 0.000 2.272 24 E HA -0.295 4.060 4.350 0.008 0.000 0.160 24 E C 0.553 177.146 176.600 -0.012 0.000 1.627 24 E CA 0.800 57.192 56.400 -0.012 0.000 0.641 24 E CB -1.219 28.474 29.700 -0.010 0.000 1.060 24 E HN 1.061 nan 8.360 nan 0.000 0.324 25 G N 2.403 111.194 108.800 -0.015 0.000 2.186 25 G HA2 -0.383 3.581 3.960 0.008 0.000 0.266 25 G HA3 -0.383 3.581 3.960 0.008 0.000 0.266 25 G C 0.164 175.059 174.900 -0.008 0.000 0.982 25 G CA 1.024 46.116 45.100 -0.013 0.000 0.670 25 G HN 0.479 nan 8.290 nan 0.000 0.533 26 K N -0.040 120.357 120.400 -0.006 0.000 2.397 26 K HA 0.636 4.961 4.320 0.008 0.000 0.253 26 K C 0.128 176.728 176.600 0.000 0.000 0.932 26 K CA -1.230 55.056 56.287 -0.001 0.000 0.795 26 K CB 0.969 33.469 32.500 0.000 0.000 1.159 26 K HN 0.093 nan 8.250 nan 0.000 0.424 27 I N 5.428 126.000 120.570 0.004 0.000 2.436 27 I HA -0.024 4.151 4.170 0.008 0.000 0.289 27 I C 1.209 177.332 176.117 0.010 0.000 1.083 27 I CA -0.185 61.119 61.300 0.007 0.000 1.372 27 I CB 0.976 38.983 38.000 0.011 0.000 1.408 27 I HN 0.511 nan 8.210 nan 0.000 0.516 28 V N 2.273 122.192 119.914 0.009 0.000 3.661 28 V HA 0.339 4.464 4.120 0.008 0.000 0.271 28 V C 0.523 176.625 176.094 0.013 0.000 1.315 28 V CA 0.205 62.511 62.300 0.009 0.000 1.072 28 V CB -0.266 31.560 31.823 0.005 0.000 0.830 28 V HN 0.717 nan 8.190 nan 0.000 0.443 29 K N 0.747 121.158 120.400 0.018 0.000 2.571 29 K HA 0.560 4.885 4.320 0.008 0.000 0.252 29 K C -2.163 174.460 176.600 0.038 0.000 0.956 29 K CA -0.320 55.980 56.287 0.023 0.000 0.822 29 K CB 3.101 35.611 32.500 0.016 0.000 1.286 29 K HN 0.053 nan 8.250 nan 0.000 0.439 30 V N 3.583 123.529 119.914 0.053 0.000 2.325 30 V HA 0.293 4.418 4.120 0.008 0.000 0.280 30 V C -0.365 175.785 176.094 0.094 0.000 1.016 30 V CA -0.718 61.640 62.300 0.097 0.000 0.818 30 V CB 1.269 33.175 31.823 0.138 0.000 1.019 30 V HN 0.705 nan 8.190 nan 0.000 0.434 31 E N 4.569 124.824 120.200 0.092 0.000 2.092 31 E HA 0.298 4.652 4.350 0.008 0.000 0.271 31 E C -0.193 176.458 176.600 0.085 0.000 0.919 31 E CA -0.717 55.718 56.400 0.057 0.000 0.760 31 E CB 1.016 30.736 29.700 0.034 0.000 1.106 31 E HN 0.595 nan 8.360 nan 0.000 0.408 32 K N 5.050 125.449 120.400 -0.002 0.000 2.378 32 K HA 0.073 4.397 4.320 0.008 0.000 0.288 32 K C -0.587 176.016 176.600 0.006 0.000 1.057 32 K CA -0.057 56.208 56.287 -0.036 0.000 0.971 32 K CB 0.546 32.835 32.500 -0.352 0.000 0.975 32 K HN 0.438 nan 8.250 nan 0.000 0.475 33 R N 4.426 124.966 120.500 0.066 0.000 2.502 33 R HA 0.132 4.476 4.340 0.008 0.000 0.300 33 R C -1.125 175.206 176.300 0.051 0.000 0.984 33 R CA -0.499 55.626 56.100 0.041 0.000 0.882 33 R CB 1.313 31.637 30.300 0.040 0.000 1.180 33 R HN 0.715 nan 8.270 nan 0.000 0.444 34 E N 4.072 124.291 120.200 0.032 0.000 2.166 34 E HA 0.194 4.549 4.350 0.008 0.000 0.279 34 E C -0.173 176.445 176.600 0.030 0.000 1.095 34 E CA -0.052 56.368 56.400 0.034 0.000 0.888 34 E CB 0.456 30.169 29.700 0.022 0.000 1.041 34 E HN 0.661 nan 8.360 nan 0.000 0.414 35 C N 1.073 120.394 119.300 0.035 0.000 3.251 35 C HA 0.608 5.073 4.460 0.008 0.000 0.376 35 C C -0.625 174.381 174.990 0.027 0.000 1.791 35 C CA -1.223 57.811 59.018 0.027 0.000 1.163 35 C CB 0.051 27.805 27.740 0.025 0.000 2.128 35 C HN 0.702 nan 8.230 nan 0.000 0.429 36 I N -0.301 120.282 120.570 0.021 0.000 2.312 36 I HA 0.560 4.734 4.170 0.008 0.000 0.290 36 I C -2.616 173.512 176.117 0.018 0.000 1.008 36 I CA -1.584 59.728 61.300 0.019 0.000 1.226 36 I CB 0.254 38.263 38.000 0.015 0.000 1.371 36 I HN 0.407 nan 8.210 nan 0.000 0.468 37 P HA 0.087 nan 4.420 nan 0.000 0.266 37 P C 0.312 177.616 177.300 0.008 0.000 1.195 37 P CA -0.278 62.830 63.100 0.013 0.000 0.768 37 P CB 0.803 32.510 31.700 0.012 0.000 0.838 38 R N 1.727 122.230 120.500 0.004 0.000 2.112 38 R HA 0.165 4.510 4.340 0.008 0.000 0.216 38 R C 0.768 177.068 176.300 0.001 0.000 1.080 38 R CA 1.247 57.348 56.100 0.002 0.000 0.996 38 R CB -0.012 30.287 30.300 -0.002 0.000 0.902 38 R HN 0.707 nan 8.270 nan 0.000 0.449 39 G N -0.674 108.125 108.800 -0.002 0.000 2.427 39 G HA2 0.316 4.281 3.960 0.008 0.000 0.306 39 G HA3 0.316 4.281 3.960 0.008 0.000 0.306 39 G C -1.803 173.092 174.900 -0.008 0.000 1.280 39 G CA -0.615 44.484 45.100 -0.001 0.000 0.837 39 G HN -0.027 nan 8.290 nan 0.000 0.482 40 V N 0.318 120.228 119.914 -0.006 0.000 2.547 40 V HA 0.779 4.904 4.120 0.008 0.000 0.299 40 V C -0.164 175.912 176.094 -0.030 0.000 1.040 40 V CA -0.547 61.743 62.300 -0.016 0.000 0.913 40 V CB 1.351 33.177 31.823 0.006 0.000 0.992 40 V HN 0.802 nan 8.190 nan 0.000 0.449 44 G N 1.155 109.894 108.800 -0.102 0.000 2.305 44 G HA2 0.325 4.290 3.960 0.008 0.000 0.243 44 G HA3 0.325 4.290 3.960 0.008 0.000 0.243 44 G C 0.141 174.998 174.900 -0.072 0.000 1.288 44 G CA -0.198 44.796 45.100 -0.176 0.000 0.901 44 G HN 0.366 nan 8.290 nan 0.000 0.516 45 F N 0.651 120.525 119.950 -0.127 0.000 2.545 45 F HA 0.248 4.779 4.527 0.006 0.000 0.348 45 F C 0.782 176.366 175.800 -0.361 0.000 1.163 45 F CA -0.485 57.343 58.000 -0.287 0.000 1.331 45 F CB 0.835 39.495 39.000 -0.566 0.000 1.138 45 F HN 0.107 nan 8.300 nan 0.000 0.602 46 V N 1.631 121.443 119.914 -0.169 0.000 2.483 46 V HA 0.189 4.314 4.120 0.008 0.000 0.297 46 V C -0.934 175.066 176.094 -0.158 0.000 1.027 46 V CA -0.677 61.550 62.300 -0.121 0.000 0.855 46 V CB 1.692 33.519 31.823 0.006 0.000 0.995 46 V HN 0.582 nan 8.190 nan 0.000 0.424 47 D N 7.040 127.388 120.400 -0.087 0.000 2.461 47 D HA 0.409 5.054 4.640 0.008 0.000 0.240 47 D C -1.791 174.630 176.300 0.201 0.000 1.094 47 D CA -1.899 52.175 54.000 0.123 0.000 0.868 47 D CB 2.581 43.461 40.800 0.133 0.000 1.062 47 D HN 0.273 nan 8.370 nan 0.000 0.530 48 P HA 0.024 nan 4.420 nan 0.000 0.255 48 P C -0.374 177.121 177.300 0.325 0.000 1.248 48 P CA 0.193 63.407 63.100 0.190 0.000 0.807 48 P CB 0.125 31.890 31.700 0.108 0.000 1.150 49 H N -0.344 118.845 119.070 0.198 0.000 2.852 49 H HA 0.544 5.105 4.556 0.008 0.000 0.274 49 H C -1.373 173.960 175.328 0.009 0.000 1.321 49 H CA -0.580 55.542 56.048 0.123 0.000 1.582 49 H CB 0.477 30.326 29.762 0.145 0.000 1.699 49 H HN -0.059 nan 8.280 nan 0.000 0.546 50 I N 4.237 124.894 120.570 0.145 0.000 2.610 50 I HA 0.162 4.337 4.170 0.008 0.000 0.289 50 I C -0.265 175.812 176.117 -0.066 0.000 1.163 50 I CA -0.530 60.789 61.300 0.033 0.000 1.044 50 I CB 1.364 39.433 38.000 0.116 0.000 1.251 50 I HN 0.689 nan 8.210 nan 0.000 0.424 51 H N 5.582 124.744 119.070 0.152 0.000 2.384 51 H HA 0.352 4.912 4.556 0.008 0.000 0.300 51 H C 0.843 176.220 175.328 0.083 0.000 1.057 51 H CA 0.976 57.090 56.048 0.110 0.000 1.370 51 H CB 0.675 30.477 29.762 0.065 0.000 1.417 51 H HN 0.685 nan 8.280 nan 0.000 0.527 52 G N -0.622 108.279 108.800 0.169 0.000 2.495 52 G HA2 0.422 4.386 3.960 0.008 0.000 0.294 52 G HA3 0.422 4.386 3.960 0.008 0.000 0.294 52 G C -1.747 173.185 174.900 0.053 0.000 1.397 52 G CA 0.071 45.219 45.100 0.082 0.000 0.790 52 G HN 0.232 nan 8.290 nan 0.000 0.486 53 V N -0.502 119.406 119.914 -0.010 0.000 3.106 53 V HA 0.490 4.615 4.120 0.008 0.000 0.280 53 V C 0.478 176.461 176.094 -0.185 0.000 1.525 53 V CA 0.652 62.923 62.300 -0.049 0.000 0.999 53 V CB 1.589 33.411 31.823 -0.002 0.000 1.186 53 V HN 2.685 nan 8.190 nan 0.000 0.448 54 V N 2.845 122.619 119.914 -0.233 0.000 5.043 54 V HA -0.051 4.074 4.120 0.008 0.000 0.267 54 V C 1.520 177.515 176.094 -0.165 0.000 0.597 54 V CA 2.095 64.228 62.300 -0.279 0.000 0.703 54 V CB -2.309 29.155 31.823 -0.598 0.000 0.558 54 V HN 3.014 nan 8.190 nan 0.000 1.038 55 G N -1.683 107.055 108.800 -0.103 0.000 2.234 55 G HA2 0.161 4.126 3.960 0.008 0.000 0.235 55 G HA3 0.161 4.126 3.960 0.008 0.000 0.235 55 G C 0.629 175.490 174.900 -0.065 0.000 0.997 55 G CA 0.419 45.476 45.100 -0.072 0.000 0.623 55 G HN 2.600 nan 8.290 nan 0.000 0.514 56 A N 0.412 123.187 122.820 -0.075 0.000 2.309 56 A HA 0.685 5.010 4.320 0.008 0.000 0.298 56 A C -0.199 177.357 177.584 -0.045 0.000 1.165 56 A CA 0.428 52.425 52.037 -0.067 0.000 0.821 56 A CB 0.577 19.536 19.000 -0.069 0.000 1.102 56 A HN 0.387 nan 8.150 nan 0.000 0.500 57 D N 0.286 120.653 120.400 -0.056 0.000 2.423 57 D HA 0.593 5.237 4.640 0.008 0.000 0.235 57 D C 0.081 176.350 176.300 -0.050 0.000 1.011 57 D CA -0.319 53.668 54.000 -0.022 0.000 0.963 57 D CB 1.120 41.906 40.800 -0.023 0.000 1.349 57 D HN 0.400 nan 8.370 nan 0.000 0.508 61 C N 2.439 121.489 119.300 -0.416 0.000 4.350 61 C HA -0.120 4.344 4.460 0.008 0.000 0.302 61 C C 0.009 174.331 174.990 -1.113 0.000 1.390 61 C CA -0.065 58.344 59.018 -1.016 0.000 2.016 61 C CB -2.098 25.218 27.740 -0.705 0.000 1.271 61 C HN 0.329 nan 8.230 nan 0.000 0.760 62 D N 0.184 120.189 120.400 -0.657 0.000 2.994 62 D HA 0.204 4.848 4.640 0.008 0.000 0.240 62 D C 1.043 177.148 176.300 -0.326 0.000 1.195 62 D CA -0.094 53.674 54.000 -0.386 0.000 0.957 62 D CB -0.158 40.528 40.800 -0.190 0.000 1.105 62 D HN 0.577 nan 8.370 nan 0.000 0.477 63 F N 0.518 120.338 119.950 -0.216 0.000 2.095 63 F HA -0.233 4.298 4.527 0.007 0.000 0.298 63 F C 2.794 178.442 175.800 -0.254 0.000 1.104 63 F CA 0.541 58.321 58.000 -0.367 0.000 1.232 63 F CB -0.287 38.080 39.000 -1.055 0.000 0.987 63 F HN 0.124 nan 8.300 nan 0.000 0.475 64 S N -0.452 115.232 115.700 -0.028 0.000 2.370 64 S HA -0.151 4.323 4.470 0.008 0.000 0.226 64 S C 0.859 175.543 174.600 0.140 0.000 1.033 64 S CA 0.940 59.270 58.200 0.217 0.000 1.011 64 S CB -0.343 63.026 63.200 0.281 0.000 0.852 64 S HN 0.221 nan 8.310 nan 0.000 0.457 68 E N 0.851 121.045 120.200 -0.010 0.000 2.085 68 E HA -0.160 4.194 4.350 0.008 0.000 0.194 68 E C 1.600 178.223 176.600 0.038 0.000 0.994 68 E CA 1.902 58.377 56.400 0.125 0.000 0.801 68 E CB -0.418 29.386 29.700 0.174 0.000 0.743 68 E HN 0.378 nan 8.360 nan 0.000 0.453 69 F N 0.555 120.415 119.950 -0.150 0.000 2.113 69 F HA -0.038 4.493 4.527 0.007 0.000 0.297 69 F C 1.946 177.548 175.800 -0.330 0.000 1.103 69 F CA 1.185 59.057 58.000 -0.214 0.000 1.248 69 F CB -0.351 38.513 39.000 -0.227 0.000 0.999 69 F HN 0.022 nan 8.300 nan 0.000 0.475 70 L N -0.803 120.125 121.223 -0.492 0.000 2.189 70 L HA -0.301 4.043 4.340 0.008 0.000 0.214 70 L C 2.322 178.851 176.870 -0.569 0.000 1.097 70 L CA 1.208 55.687 54.840 -0.602 0.000 0.764 70 L CB -1.042 40.631 42.059 -0.643 0.000 0.900 70 L HN 0.201 nan 8.230 nan 0.000 0.436 71 Y N 0.212 120.271 120.300 -0.402 0.000 2.274 71 Y HA -0.214 4.341 4.550 0.007 0.000 0.290 71 Y C 2.991 178.455 175.900 -0.726 0.000 1.145 71 Y CA 1.150 59.037 58.100 -0.356 0.000 1.203 71 Y CB -0.828 37.548 38.460 -0.140 0.000 0.984 71 Y HN 0.298 nan 8.280 nan 0.000 0.533 72 S N -1.094 114.006 115.700 -1.000 0.000 2.603 72 S HA -0.069 4.406 4.470 0.008 0.000 0.229 72 S C 1.277 175.233 174.600 -1.072 0.000 0.972 72 S CA 0.525 57.639 58.200 -1.811 0.000 0.935 72 S CB -0.070 62.256 63.200 -1.458 0.000 0.769 72 S HN 0.343 nan 8.310 nan 0.000 0.536 73 Q N 0.118 119.491 119.800 -0.713 0.000 2.194 73 Q HA 0.318 4.663 4.340 0.008 0.000 0.214 73 Q C 1.274 177.242 176.000 -0.054 0.000 0.838 73 Q CA 0.526 56.135 55.803 -0.323 0.000 0.972 73 Q CB 0.545 29.120 28.738 -0.271 0.000 1.131 73 Q HN 0.709 nan 8.270 nan 0.000 0.498 74 G N 0.665 109.337 108.800 -0.214 0.000 2.162 74 G HA2 -0.266 3.699 3.960 0.008 0.000 0.260 74 G HA3 -0.266 3.699 3.960 0.008 0.000 0.260 74 G C 0.265 175.027 174.900 -0.231 0.000 0.976 74 G CA 0.369 45.321 45.100 -0.246 0.000 0.655 74 G HN 0.232 nan 8.290 nan 0.000 0.533 75 V N 1.934 121.757 119.914 -0.151 0.000 2.439 75 V HA 0.451 4.576 4.120 0.008 0.000 0.271 75 V C 1.554 177.597 176.094 -0.084 0.000 1.040 75 V CA 1.109 63.298 62.300 -0.185 0.000 1.002 75 V CB 1.077 32.719 31.823 -0.301 0.000 1.000 75 V HN 0.676 nan 8.190 nan 0.000 0.477 76 T N -0.167 114.381 114.554 -0.010 0.000 3.044 76 T HA 0.205 4.560 4.350 0.008 0.000 0.260 76 T C 0.468 175.237 174.700 0.114 0.000 1.019 76 T CA -0.107 62.069 62.100 0.127 0.000 0.921 76 T CB 0.248 69.176 68.868 0.101 0.000 1.053 76 T HN 0.565 nan 8.240 nan 0.000 0.533 77 T N 2.266 116.867 114.554 0.078 0.000 3.172 77 T HA 0.600 4.955 4.350 0.008 0.000 0.320 77 T C -1.510 173.284 174.700 0.157 0.000 1.085 77 T CA -0.847 61.306 62.100 0.089 0.000 1.052 77 T CB 1.541 70.427 68.868 0.031 0.000 1.107 77 T HN 0.433 nan 8.240 nan 0.000 0.458 78 F N 1.578 121.489 119.950 -0.065 0.000 2.685 78 F HA 0.915 5.448 4.527 0.009 0.000 0.315 78 F C -2.556 173.230 175.800 -0.024 0.000 1.126 78 F CA -1.552 56.420 58.000 -0.048 0.000 0.950 78 F CB 1.090 40.053 39.000 -0.061 0.000 1.360 78 F HN 0.318 nan 8.300 nan 0.000 0.469 79 L N 2.882 124.154 121.223 0.082 0.000 2.372 79 L HA 0.688 5.033 4.340 0.008 0.000 0.273 79 L C -0.185 176.769 176.870 0.139 0.000 0.989 79 L CA -1.138 53.683 54.840 -0.032 0.000 0.841 79 L CB 1.061 43.153 42.059 0.054 0.000 1.225 79 L HN 0.947 nan 8.230 nan 0.000 0.414 80 A N 3.018 125.863 122.820 0.041 0.000 2.484 80 A HA 0.497 4.822 4.320 0.008 0.000 0.268 80 A C 0.228 177.891 177.584 0.132 0.000 1.114 80 A CA 0.094 52.267 52.037 0.227 0.000 0.780 80 A CB -0.502 18.672 19.000 0.291 0.000 1.061 80 A HN 0.672 nan 8.150 nan 0.000 0.505 81 T N 2.799 117.395 114.554 0.071 0.000 2.829 81 T HA 0.550 4.905 4.350 0.008 0.000 0.282 81 T C 0.814 175.541 174.700 0.045 0.000 0.990 81 T CA 0.036 62.094 62.100 -0.070 0.000 1.028 81 T CB 1.213 69.862 68.868 -0.365 0.000 0.951 81 T HN 0.857 nan 8.240 nan 0.000 0.460 82 T N -0.532 114.056 114.554 0.057 0.000 2.884 82 T HA 0.778 5.132 4.350 0.008 0.000 0.277 82 T C 0.399 175.208 174.700 0.183 0.000 0.976 82 T CA -0.759 61.415 62.100 0.123 0.000 0.956 82 T CB 0.852 69.761 68.868 0.069 0.000 1.113 82 T HN 0.557 nan 8.240 nan 0.000 0.554 83 V N -2.582 117.410 119.914 0.130 0.000 3.181 83 V HA 0.717 4.842 4.120 0.008 0.000 0.314 83 V C 0.153 176.341 176.094 0.157 0.000 1.173 83 V CA -1.342 61.047 62.300 0.148 0.000 1.052 83 V CB 1.209 32.966 31.823 -0.109 0.000 1.123 83 V HN 0.996 nan 8.190 nan 0.000 0.454 84 S N 0.813 116.717 115.700 0.340 0.000 2.552 84 S HA 0.471 4.946 4.470 0.008 0.000 0.289 84 S C 0.066 174.649 174.600 -0.029 0.000 1.304 84 S CA 0.698 58.968 58.200 0.117 0.000 1.063 84 S CB 0.168 63.467 63.200 0.164 0.000 0.848 84 S HN 1.170 nan 8.310 nan 0.000 0.499 85 T N 0.833 115.248 114.554 -0.232 0.000 2.649 85 T HA 0.443 4.797 4.350 0.008 0.000 0.305 85 T C -0.944 173.412 174.700 -0.574 0.000 1.409 85 T CA -0.480 61.204 62.100 -0.692 0.000 1.021 85 T CB 0.418 69.065 68.868 -0.368 0.000 1.726 85 T HN 0.639 nan 8.240 nan 0.000 0.475 86 S N 0.935 116.326 115.700 -0.515 0.000 2.601 86 S HA 0.428 4.903 4.470 0.008 0.000 0.271 86 S C 1.510 176.062 174.600 -0.080 0.000 1.305 86 S CA -0.771 57.332 58.200 -0.163 0.000 1.022 86 S CB 0.564 63.728 63.200 -0.060 0.000 0.940 86 S HN 0.698 nan 8.310 nan 0.000 0.525 87 L N 0.393 121.607 121.223 -0.014 0.000 2.187 87 L HA -0.122 4.222 4.340 0.008 0.000 0.213 87 L C 2.700 179.573 176.870 0.005 0.000 1.100 87 L CA 1.507 56.353 54.840 0.010 0.000 0.765 87 L CB -0.320 41.763 42.059 0.040 0.000 0.904 87 L HN 0.829 nan 8.230 nan 0.000 0.437 88 E N 0.197 120.397 120.200 -0.000 0.000 2.015 88 E HA -0.119 4.236 4.350 0.008 0.000 0.191 88 E C 1.021 177.618 176.600 -0.004 0.000 0.991 88 E CA 0.710 57.112 56.400 0.004 0.000 0.802 88 E CB 0.117 29.822 29.700 0.008 0.000 0.759 88 E HN 0.239 nan 8.360 nan 0.000 0.447 92 E N 1.965 122.187 120.200 0.035 0.000 2.107 92 E HA -0.029 4.326 4.350 0.008 0.000 0.191 92 E C 1.780 178.425 176.600 0.074 0.000 0.982 92 E CA 0.969 57.397 56.400 0.045 0.000 0.809 92 E CB 0.134 29.852 29.700 0.031 0.000 0.756 92 E HN 0.253 nan 8.360 nan 0.000 0.459 93 I N 0.834 121.451 120.570 0.078 0.000 2.286 93 I HA -0.251 3.924 4.170 0.008 0.000 0.245 93 I C 2.454 178.661 176.117 0.149 0.000 1.104 93 I CA 0.605 61.989 61.300 0.139 0.000 1.397 93 I CB -0.104 37.968 38.000 0.119 0.000 1.072 93 I HN 0.129 nan 8.210 nan 0.000 0.417 94 L N 0.213 121.485 121.223 0.081 0.000 2.083 94 L HA -0.199 4.145 4.340 0.008 0.000 0.209 94 L C 2.747 179.644 176.870 0.045 0.000 1.083 94 L CA 1.242 56.109 54.840 0.044 0.000 0.752 94 L CB -0.523 41.554 42.059 0.029 0.000 0.899 94 L HN 0.223 nan 8.230 nan 0.000 0.433 95 R N 0.584 121.122 120.500 0.063 0.000 2.075 95 R HA -0.149 4.195 4.340 0.008 0.000 0.232 95 R C 2.249 178.606 176.300 0.096 0.000 1.126 95 R CA 1.337 57.474 56.100 0.063 0.000 0.963 95 R CB 0.056 30.389 30.300 0.056 0.000 0.858 95 R HN 0.253 nan 8.270 nan 0.000 0.435 96 K N -0.368 120.127 120.400 0.158 0.000 2.155 96 K HA -0.005 4.320 4.320 0.008 0.000 0.203 96 K C 1.969 178.761 176.600 0.320 0.000 1.052 96 K CA 0.990 57.432 56.287 0.258 0.000 0.948 96 K CB 0.070 32.752 32.500 0.303 0.000 0.728 96 K HN 0.197 nan 8.250 nan 0.000 0.448 97 A N 1.714 124.614 122.820 0.134 0.000 1.897 97 A HA -0.140 4.185 4.320 0.008 0.000 0.215 97 A C 2.104 179.619 177.584 -0.116 0.000 1.181 97 A CA 1.026 52.858 52.037 -0.341 0.000 0.620 97 A CB -0.374 18.317 19.000 -0.515 0.000 0.821 97 A HN 0.169 nan 8.150 nan 0.000 0.443 98 R N -0.194 120.285 120.500 -0.035 0.000 2.091 98 R HA -0.178 4.166 4.340 0.008 0.000 0.238 98 R C 1.164 177.472 176.300 0.014 0.000 1.136 98 R CA 1.972 58.061 56.100 -0.019 0.000 0.959 98 R CB -0.360 29.938 30.300 -0.004 0.000 0.856 98 R HN 0.442 nan 8.270 nan 0.000 0.437 99 D N -0.623 119.814 120.400 0.061 0.000 2.149 99 D HA -0.166 4.478 4.640 0.008 0.000 0.201 99 D C 1.568 177.917 176.300 0.081 0.000 0.972 99 D CA 0.933 54.974 54.000 0.069 0.000 0.835 99 D CB -0.387 40.472 40.800 0.098 0.000 0.966 99 D HN 0.299 nan 8.370 nan 0.000 0.476 100 Y N 1.271 121.583 120.300 0.019 0.000 2.293 100 Y HA -0.087 4.468 4.550 0.008 0.000 0.291 100 Y C 2.098 177.977 175.900 -0.034 0.000 1.137 100 Y CA 1.113 59.230 58.100 0.029 0.000 1.202 100 Y CB -0.143 38.354 38.460 0.063 0.000 0.990 100 Y HN -0.100 nan 8.280 nan 0.000 0.537 101 I N -0.548 120.010 120.570 -0.020 0.000 2.439 101 I HA -0.227 3.947 4.170 0.008 0.000 0.251 101 I C 2.277 178.328 176.117 -0.110 0.000 1.139 101 I CA 0.474 61.723 61.300 -0.086 0.000 1.438 101 I CB -0.296 37.665 38.000 -0.065 0.000 1.085 101 I HN 0.285 nan 8.210 nan 0.000 0.427 102 L N 1.155 122.331 121.223 -0.078 0.000 2.093 102 L HA -0.159 4.186 4.340 0.008 0.000 0.208 102 L C 2.093 178.912 176.870 -0.086 0.000 1.085 102 L CA 2.077 56.879 54.840 -0.063 0.000 0.755 102 L CB -0.744 41.295 42.059 -0.034 0.000 0.904 102 L HN 0.271 nan 8.230 nan 0.000 0.435 103 E N -0.231 119.894 120.200 -0.126 0.000 2.216 103 E HA -0.017 4.337 4.350 0.008 0.000 0.192 103 E C 0.184 176.670 176.600 -0.190 0.000 0.988 103 E CA 0.419 56.734 56.400 -0.141 0.000 0.834 103 E CB 0.238 29.856 29.700 -0.136 0.000 0.772 103 E HN 0.482 nan 8.360 nan 0.000 0.479 104 N N 1.094 119.624 118.700 -0.284 0.000 2.844 104 N HA 0.092 4.837 4.740 0.008 0.000 0.268 104 N C -2.254 173.168 175.510 -0.146 0.000 1.574 104 N CA -0.857 52.049 53.050 -0.240 0.000 0.838 104 N CB 1.250 39.494 38.487 -0.405 0.000 1.177 104 N HN 0.057 nan 8.380 nan 0.000 0.495 105 P HA -0.150 nan 4.420 nan 0.000 0.221 105 P C 0.930 178.212 177.300 -0.031 0.000 1.141 105 P CA 1.297 64.363 63.100 -0.058 0.000 0.794 105 P CB 0.286 31.959 31.700 -0.046 0.000 0.764 106 S N -2.848 112.842 115.700 -0.017 0.000 2.575 106 S HA 0.104 4.579 4.470 0.008 0.000 0.237 106 S C 0.740 175.380 174.600 0.067 0.000 0.975 106 S CA -0.442 57.767 58.200 0.015 0.000 0.960 106 S CB -0.959 62.247 63.200 0.010 0.000 0.822 106 S HN 0.047 nan 8.310 nan 0.000 0.472 107 T N 2.126 116.720 114.554 0.067 0.000 2.855 107 T HA 0.151 4.506 4.350 0.008 0.000 0.314 107 T C 1.393 176.189 174.700 0.160 0.000 1.077 107 T CA 0.587 62.781 62.100 0.158 0.000 1.095 107 T CB 0.560 69.528 68.868 0.168 0.000 0.987 107 T HN 0.527 nan 8.240 nan 0.000 0.546 108 S N 2.748 118.587 115.700 0.231 0.000 2.558 108 S HA 0.100 4.574 4.470 0.008 0.000 0.217 108 S C 0.657 175.260 174.600 0.006 0.000 0.975 108 S CA -0.385 57.927 58.200 0.186 0.000 0.912 108 S CB -0.298 63.020 63.200 0.197 0.000 0.776 108 S HN 0.595 nan 8.310 nan 0.000 0.526 109 L N 2.574 123.708 121.223 -0.148 0.000 2.407 109 L HA 0.328 4.673 4.340 0.008 0.000 0.282 109 L C 0.891 177.552 176.870 -0.349 0.000 1.110 109 L CA -0.140 54.343 54.840 -0.595 0.000 0.863 109 L CB 0.398 42.140 42.059 -0.528 0.000 1.207 109 L HN 0.217 nan 8.230 nan 0.000 0.454 110 L N 4.630 125.645 121.223 -0.346 0.000 2.209 110 L HA 0.300 4.645 4.340 0.008 0.000 0.207 110 L C 0.969 177.713 176.870 -0.209 0.000 1.094 110 L CA 1.212 55.931 54.840 -0.202 0.000 0.790 110 L CB -0.062 41.910 42.059 -0.144 0.000 0.932 110 L HN 0.889 nan 8.230 nan 0.000 0.447 111 G N -1.286 107.342 108.800 -0.286 0.000 2.455 111 G HA2 0.185 4.149 3.960 0.008 0.000 0.223 111 G HA3 0.185 4.149 3.960 0.008 0.000 0.223 111 G C -1.675 173.092 174.900 -0.221 0.000 1.226 111 G CA -0.201 44.758 45.100 -0.235 0.000 0.948 111 G HN -0.201 nan 8.290 nan 0.000 0.478 112 V N 0.794 120.640 119.914 -0.114 0.000 2.604 112 V HA 0.577 4.702 4.120 0.008 0.000 0.305 112 V C -0.610 175.515 176.094 0.052 0.000 1.043 112 V CA -0.613 61.667 62.300 -0.032 0.000 0.888 112 V CB 1.587 33.403 31.823 -0.011 0.000 0.995 112 V HN 0.862 nan 8.190 nan 0.000 0.429 113 H N 5.330 124.375 119.070 -0.042 0.000 2.581 113 H HA 0.541 5.102 4.556 0.008 0.000 0.308 113 H C -0.927 174.385 175.328 -0.025 0.000 1.040 113 H CA -0.974 55.044 56.048 -0.050 0.000 1.231 113 H CB 1.024 30.728 29.762 -0.096 0.000 1.396 113 H HN 0.547 nan 8.280 nan 0.000 0.467 114 L N 5.841 127.245 121.223 0.300 0.000 2.302 114 L HA 0.168 4.513 4.340 0.008 0.000 0.285 114 L C 0.314 177.283 176.870 0.165 0.000 1.090 114 L CA -0.005 54.930 54.840 0.159 0.000 0.866 114 L CB 0.592 42.723 42.059 0.119 0.000 1.244 114 L HN 0.647 nan 8.230 nan 0.000 0.435 115 E N 3.743 123.947 120.200 0.007 0.000 2.044 115 E HA 0.457 4.812 4.350 0.008 0.000 0.282 115 E C 0.347 176.963 176.600 0.028 0.000 1.031 115 E CA 0.047 56.455 56.400 0.012 0.000 0.824 115 E CB 0.807 30.497 29.700 -0.016 0.000 1.076 115 E HN 0.748 nan 8.360 nan 0.000 0.395 116 G N 5.164 113.914 108.800 -0.084 0.000 2.712 116 G HA2 -0.177 3.787 3.960 0.008 0.000 0.683 116 G HA3 -0.177 3.787 3.960 0.008 0.000 0.683 116 G C -2.262 172.463 174.900 -0.290 0.000 1.320 116 G CA -0.368 44.575 45.100 -0.262 0.000 0.847 116 G HN 0.504 nan 8.290 nan 0.000 0.553 117 P HA 0.157 nan 4.420 nan 0.000 0.255 117 P C 0.011 177.056 177.300 -0.426 0.000 1.248 117 P CA 0.403 63.229 63.100 -0.457 0.000 0.807 117 P CB 0.031 31.503 31.700 -0.380 0.000 1.150 118 Y N 2.192 122.503 120.300 0.019 0.000 2.971 118 Y HA 0.251 4.806 4.550 0.008 0.000 0.384 118 Y C 1.417 177.350 175.900 0.055 0.000 1.166 118 Y CA -0.962 57.170 58.100 0.053 0.000 1.973 118 Y CB -1.198 37.315 38.460 0.088 0.000 2.082 118 Y HN 0.047 nan 8.280 nan 0.000 0.420 119 I N -3.378 117.223 120.570 0.051 0.000 3.436 119 I HA 0.702 4.876 4.170 0.008 0.000 0.300 119 I C 0.070 176.210 176.117 0.039 0.000 1.131 119 I CA -1.488 59.829 61.300 0.028 0.000 1.001 119 I CB 1.841 39.783 38.000 -0.096 0.000 1.305 119 I HN -0.056 nan 8.210 nan 0.000 0.494 120 S N 0.511 116.242 115.700 0.051 0.000 2.523 120 S HA 0.277 4.751 4.470 0.008 0.000 0.275 120 S C 0.656 175.282 174.600 0.044 0.000 1.281 120 S CA -0.457 57.776 58.200 0.056 0.000 1.050 120 S CB 0.821 64.059 63.200 0.064 0.000 0.937 120 S HN 0.700 nan 8.310 nan 0.000 0.492 121 K N 2.988 123.411 120.400 0.039 0.000 2.217 121 K HA -0.033 4.292 4.320 0.008 0.000 0.202 121 K C 1.781 178.407 176.600 0.044 0.000 1.051 121 K CA 1.025 57.332 56.287 0.033 0.000 0.952 121 K CB 0.009 32.526 32.500 0.028 0.000 0.736 121 K HN 0.756 nan 8.250 nan 0.000 0.453 122 E N 0.658 120.886 120.200 0.048 0.000 2.347 122 E HA -0.105 4.250 4.350 0.008 0.000 0.196 122 E C 0.354 176.991 176.600 0.061 0.000 1.008 122 E CA 0.772 57.201 56.400 0.048 0.000 0.852 122 E CB 0.433 30.159 29.700 0.044 0.000 0.783 122 E HN -0.062 nan 8.360 nan 0.000 0.505 123 K N 0.380 120.832 120.400 0.088 0.000 2.972 123 K HA 0.066 4.391 4.320 0.008 0.000 0.209 123 K C 0.636 177.373 176.600 0.228 0.000 1.128 123 K CA -0.036 56.331 56.287 0.134 0.000 1.024 123 K CB 0.769 33.340 32.500 0.120 0.000 0.754 123 K HN 0.135 nan 8.250 nan 0.000 0.454 124 K N 0.026 120.508 120.400 0.137 0.000 2.097 124 K HA -0.055 4.269 4.320 0.008 0.000 0.205 124 K C 0.876 177.578 176.600 0.170 0.000 1.050 124 K CA 1.058 57.403 56.287 0.098 0.000 0.938 124 K CB -0.447 32.089 32.500 0.061 0.000 0.718 124 K HN 0.134 nan 8.250 nan 0.000 0.442 125 G N 1.673 110.571 108.800 0.163 0.000 2.580 125 G HA2 -0.031 3.934 3.960 0.008 0.000 0.289 125 G HA3 -0.031 3.934 3.960 0.008 0.000 0.289 125 G C 0.778 175.743 174.900 0.108 0.000 0.118 125 G CA 0.599 45.783 45.100 0.141 0.000 1.158 125 G HN 1.195 nan 8.290 nan 0.000 0.544 126 A N 1.506 124.341 122.820 0.024 0.000 3.601 126 A HA -0.243 4.082 4.320 0.008 0.000 0.266 126 A C 0.858 178.357 177.584 -0.142 0.000 1.077 126 A CA 1.782 53.781 52.037 -0.063 0.000 1.228 126 A CB -1.965 16.980 19.000 -0.093 0.000 1.099 126 A HN 1.534 nan 8.150 nan 0.000 0.916 127 H N 0.408 119.444 119.070 -0.057 0.000 2.487 127 H HA 0.426 4.987 4.556 0.008 0.000 0.333 127 H C 0.415 175.724 175.328 -0.032 0.000 1.114 127 H CA 0.536 56.542 56.048 -0.069 0.000 1.310 127 H CB 1.443 31.120 29.762 -0.141 0.000 1.462 127 H HN 0.360 nan 8.280 nan 0.000 0.516 128 S N 1.740 117.508 115.700 0.112 0.000 2.481 128 S HA -0.057 4.418 4.470 0.008 0.000 0.282 128 S C 1.467 176.093 174.600 0.042 0.000 1.243 128 S CA -0.289 57.950 58.200 0.065 0.000 1.078 128 S CB 0.114 63.375 63.200 0.103 0.000 0.916 128 S HN 0.700 nan 8.310 nan 0.000 0.495 129 E N 4.246 124.449 120.200 0.005 0.000 2.160 129 E HA -0.234 4.121 4.350 0.008 0.000 0.195 129 E C 1.833 178.411 176.600 -0.036 0.000 0.991 129 E CA 1.605 58.003 56.400 -0.004 0.000 0.810 129 E CB 0.003 29.699 29.700 -0.007 0.000 0.742 129 E HN 0.851 nan 8.360 nan 0.000 0.466 130 K N -0.606 119.729 120.400 -0.109 0.000 2.147 130 K HA -0.180 4.144 4.320 0.008 0.000 0.205 130 K C 1.701 178.198 176.600 -0.172 0.000 1.049 130 K CA 1.579 57.758 56.287 -0.179 0.000 0.936 130 K CB -0.261 32.065 32.500 -0.289 0.000 0.722 130 K HN 0.256 nan 8.250 nan 0.000 0.446 131 H N 0.850 119.917 119.070 -0.005 0.000 2.525 131 H HA 0.217 4.777 4.556 0.008 0.000 0.275 131 H C 0.726 176.031 175.328 -0.039 0.000 0.984 131 H CA 0.084 56.122 56.048 -0.017 0.000 1.264 131 H CB 0.010 29.761 29.762 -0.019 0.000 1.432 131 H HN 0.128 nan 8.280 nan 0.000 0.549 132 I N 3.720 124.329 120.570 0.066 0.000 2.668 132 I HA -0.030 4.145 4.170 0.008 0.000 0.285 132 I C 0.678 176.816 176.117 0.036 0.000 1.168 132 I CA 0.663 61.968 61.300 0.008 0.000 1.424 132 I CB 0.216 38.213 38.000 -0.005 0.000 1.377 132 I HN 0.219 nan 8.210 nan 0.000 0.560 133 R N 6.830 127.364 120.500 0.056 0.000 2.728 133 R HA 0.572 4.917 4.340 0.008 0.000 0.274 133 R C -3.213 173.228 176.300 0.235 0.000 1.030 133 R CA -1.664 54.507 56.100 0.118 0.000 0.876 133 R CB 1.297 31.668 30.300 0.118 0.000 1.259 133 R HN 0.169 nan 8.270 nan 0.000 0.468 134 P HA 0.241 nan 4.420 nan 0.000 0.277 134 P C -2.506 174.918 177.300 0.205 0.000 1.240 134 P CA -1.590 61.637 63.100 0.210 0.000 0.798 134 P CB 0.706 32.471 31.700 0.109 0.000 0.979 135 P HA 0.065 nan 4.420 nan 0.000 0.271 135 P C -0.290 176.910 177.300 -0.168 0.000 1.218 135 P CA 0.210 63.014 63.100 -0.494 0.000 0.780 135 P CB 0.581 31.779 31.700 -0.837 0.000 0.901 136 S N 0.021 115.652 115.700 -0.115 0.000 2.599 136 S HA 0.285 4.759 4.470 0.008 0.000 0.287 136 S C 0.996 175.563 174.600 -0.055 0.000 1.105 136 S CA -0.531 57.642 58.200 -0.044 0.000 0.899 136 S CB 2.001 65.210 63.200 0.015 0.000 1.100 136 S HN 0.304 nan 8.310 nan 0.000 0.482 137 E N 1.140 121.317 120.200 -0.038 0.000 2.160 137 E HA -0.139 4.216 4.350 0.008 0.000 0.195 137 E C 2.031 178.619 176.600 -0.019 0.000 0.991 137 E CA 1.503 57.881 56.400 -0.036 0.000 0.810 137 E CB -0.100 29.584 29.700 -0.026 0.000 0.742 137 E HN 0.689 nan 8.360 nan 0.000 0.466 138 R N 0.188 120.686 120.500 -0.004 0.000 2.092 138 R HA -0.118 4.227 4.340 0.008 0.000 0.231 138 R C 1.798 178.110 176.300 0.021 0.000 1.119 138 R CA 1.694 57.800 56.100 0.010 0.000 0.970 138 R CB -0.027 30.285 30.300 0.020 0.000 0.864 138 R HN 0.219 nan 8.270 nan 0.000 0.440 139 E N 0.218 120.437 120.200 0.031 0.000 2.122 139 E HA -0.124 4.231 4.350 0.008 0.000 0.190 139 E C 1.905 178.528 176.600 0.038 0.000 0.977 139 E CA 0.448 56.887 56.400 0.064 0.000 0.820 139 E CB -0.017 29.771 29.700 0.148 0.000 0.770 139 E HN 0.159 nan 8.360 nan 0.000 0.462 140 L N 1.515 122.728 121.223 -0.018 0.000 2.137 140 L HA -0.225 4.120 4.340 0.008 0.000 0.213 140 L C 2.306 179.167 176.870 -0.014 0.000 1.085 140 L CA 1.979 56.794 54.840 -0.042 0.000 0.760 140 L CB -0.447 41.565 42.059 -0.078 0.000 0.893 140 L HN 0.089 nan 8.230 nan 0.000 0.434 141 S N -1.981 113.715 115.700 -0.006 0.000 2.515 141 S HA -0.068 4.406 4.470 0.008 0.000 0.231 141 S C 1.544 176.149 174.600 0.008 0.000 0.987 141 S CA 0.767 58.966 58.200 -0.002 0.000 0.936 141 S CB -0.390 62.809 63.200 -0.002 0.000 0.766 141 S HN 0.534 nan 8.310 nan 0.000 0.528 142 E N 0.627 120.840 120.200 0.022 0.000 2.474 142 E HA 0.330 4.685 4.350 0.008 0.000 0.195 142 E C -0.039 176.579 176.600 0.030 0.000 1.039 142 E CA 0.010 56.426 56.400 0.027 0.000 0.881 142 E CB 0.268 29.990 29.700 0.038 0.000 0.970 142 E HN 0.643 nan 8.360 nan 0.000 0.486 143 I N 1.880 122.468 120.570 0.030 0.000 2.307 143 I HA 0.224 4.399 4.170 0.008 0.000 0.289 143 I C 0.005 176.128 176.117 0.009 0.000 1.021 143 I CA -0.214 61.105 61.300 0.032 0.000 1.224 143 I CB 0.671 38.702 38.000 0.051 0.000 1.376 143 I HN -0.205 nan 8.210 nan 0.000 0.470 144 D N 3.223 123.626 120.400 0.005 0.000 2.865 144 D HA 0.145 4.789 4.640 0.008 0.000 0.343 144 D C -0.742 175.551 176.300 -0.013 0.000 1.372 144 D CA -0.402 53.593 54.000 -0.008 0.000 0.862 144 D CB 1.835 42.630 40.800 -0.009 0.000 1.425 144 D HN 0.229 nan 8.370 nan 0.000 0.501 145 S N 0.319 116.006 115.700 -0.021 0.000 2.573 145 S HA 0.133 4.607 4.470 0.008 0.000 0.297 145 S C -1.667 172.917 174.600 -0.027 0.000 1.280 145 S CA -0.440 57.742 58.200 -0.030 0.000 1.061 145 S CB 0.454 63.635 63.200 -0.032 0.000 0.812 145 S HN 0.247 nan 8.310 nan 0.000 0.500 146 P HA 0.230 nan 4.420 nan 0.000 0.249 146 P C -0.318 176.947 177.300 -0.059 0.000 1.544 146 P CA -0.141 62.922 63.100 -0.062 0.000 0.932 146 P CB -0.390 31.254 31.700 -0.093 0.000 1.524 147 A N 0.995 123.796 122.820 -0.032 0.000 2.462 147 A HA 0.382 4.707 4.320 0.008 0.000 0.243 147 A C 0.555 178.117 177.584 -0.036 0.000 1.076 147 A CA 0.294 52.319 52.037 -0.019 0.000 0.773 147 A CB 0.473 19.476 19.000 0.005 0.000 1.010 147 A HN -0.000 nan 8.150 nan 0.000 0.493 151 T N 6.458 121.191 114.554 0.299 0.000 2.749 151 T HA 0.680 5.034 4.350 0.008 0.000 0.287 151 T C -0.362 174.516 174.700 0.296 0.000 0.970 151 T CA -0.053 62.214 62.100 0.278 0.000 0.980 151 T CB 0.196 69.213 68.868 0.249 0.000 0.924 151 T HN 0.440 nan 8.240 nan 0.000 0.456 152 F N 0.801 120.786 119.950 0.059 0.000 2.620 152 F HA 0.890 5.422 4.527 0.008 0.000 0.320 152 F C -0.672 175.123 175.800 -0.008 0.000 1.069 152 F CA -1.802 56.223 58.000 0.042 0.000 0.953 152 F CB 1.195 40.204 39.000 0.015 0.000 1.322 152 F HN 0.483 nan 8.300 nan 0.000 0.479 153 A N 2.784 125.519 122.820 -0.141 0.000 2.273 153 A HA 0.572 4.897 4.320 0.008 0.000 0.320 153 A C -2.203 175.274 177.584 -0.178 0.000 1.358 153 A CA -1.831 50.068 52.037 -0.230 0.000 0.910 153 A CB 0.213 19.202 19.000 -0.018 0.000 1.159 153 A HN 0.642 nan 8.150 nan 0.000 0.526 154 P HA -0.242 nan 4.420 nan 0.000 0.219 154 P C 1.268 178.644 177.300 0.127 0.000 1.144 154 P CA 1.647 64.599 63.100 -0.246 0.000 0.806 154 P CB 0.338 31.850 31.700 -0.312 0.000 0.771 155 E N -0.651 119.603 120.200 0.090 0.000 2.442 155 E HA -0.027 4.328 4.350 0.008 0.000 0.195 155 E C 0.924 177.601 176.600 0.127 0.000 1.030 155 E CA -0.133 56.344 56.400 0.128 0.000 0.869 155 E CB -0.698 29.059 29.700 0.094 0.000 0.857 155 E HN 0.261 nan 8.360 nan 0.000 0.505 156 I N 2.128 122.776 120.570 0.131 0.000 2.993 156 I HA -0.078 4.097 4.170 0.008 0.000 0.286 156 I C 0.700 176.897 176.117 0.132 0.000 1.215 156 I CA -0.055 61.323 61.300 0.130 0.000 1.393 156 I CB 0.641 38.733 38.000 0.154 0.000 1.371 156 I HN 0.079 nan 8.210 nan 0.000 0.602 157 E N 4.530 124.792 120.200 0.104 0.000 2.415 157 E HA -0.032 4.323 4.350 0.008 0.000 0.263 157 E C 0.296 176.938 176.600 0.070 0.000 0.995 157 E CA 0.511 56.960 56.400 0.082 0.000 0.915 157 E CB 0.536 30.275 29.700 0.065 0.000 0.951 157 E HN 0.782 nan 8.360 nan 0.000 0.449 158 S N 1.489 117.223 115.700 0.057 0.000 3.476 158 S HA -0.251 4.224 4.470 0.008 0.000 0.309 158 S C 1.139 175.753 174.600 0.024 0.000 1.222 158 S CA 0.942 59.155 58.200 0.022 0.000 0.922 158 S CB -1.844 61.345 63.200 -0.018 0.000 1.023 158 S HN 0.789 nan 8.310 nan 0.000 0.591 159 S N 0.888 116.661 115.700 0.122 0.000 2.419 159 S HA -0.221 4.253 4.470 0.008 0.000 0.235 159 S C 1.440 176.169 174.600 0.216 0.000 1.019 159 S CA 1.445 59.756 58.200 0.184 0.000 0.982 159 S CB -0.381 63.043 63.200 0.373 0.000 0.789 159 S HN 0.739 nan 8.310 nan 0.000 0.490 160 E N 2.398 122.706 120.200 0.180 0.000 2.160 160 E HA -0.028 4.327 4.350 0.008 0.000 0.195 160 E C 1.949 178.512 176.600 -0.061 0.000 0.991 160 E CA 1.126 57.532 56.400 0.010 0.000 0.810 160 E CB -0.805 28.845 29.700 -0.083 0.000 0.742 160 E HN 0.521 nan 8.360 nan 0.000 0.466 161 L N 0.472 121.649 121.223 -0.076 0.000 2.127 161 L HA -0.177 4.168 4.340 0.008 0.000 0.211 161 L C 2.282 179.066 176.870 -0.143 0.000 1.089 161 L CA 0.977 55.750 54.840 -0.111 0.000 0.757 161 L CB -0.662 41.322 42.059 -0.124 0.000 0.899 161 L HN 0.197 nan 8.230 nan 0.000 0.434 162 L N -0.321 120.787 121.223 -0.192 0.000 2.187 162 L HA -0.236 4.108 4.340 0.008 0.000 0.213 162 L C 2.445 179.198 176.870 -0.196 0.000 1.100 162 L CA 0.994 55.682 54.840 -0.254 0.000 0.765 162 L CB -0.567 41.218 42.059 -0.457 0.000 0.904 162 L HN 0.321 nan 8.230 nan 0.000 0.437 163 L N -0.501 120.638 121.223 -0.141 0.000 2.353 163 L HA -0.176 4.169 4.340 0.008 0.000 0.220 163 L C 2.481 179.291 176.870 -0.100 0.000 1.133 163 L CA 0.944 55.718 54.840 -0.110 0.000 0.798 163 L CB -0.442 41.546 42.059 -0.118 0.000 0.922 163 L HN 0.219 nan 8.230 nan 0.000 0.445 164 R N -0.329 120.111 120.500 -0.101 0.000 2.307 164 R HA -0.001 4.344 4.340 0.008 0.000 0.199 164 R C 1.964 178.220 176.300 -0.073 0.000 1.000 164 R CA 0.503 56.553 56.100 -0.082 0.000 1.023 164 R CB -0.033 30.221 30.300 -0.077 0.000 0.908 164 R HN 0.383 nan 8.270 nan 0.000 0.473 165 L N -0.431 120.743 121.223 -0.082 0.000 2.270 165 L HA -0.059 4.285 4.340 0.008 0.000 0.210 165 L C 2.020 178.856 176.870 -0.056 0.000 1.104 165 L CA 0.467 55.268 54.840 -0.066 0.000 0.804 165 L CB -0.216 41.801 42.059 -0.069 0.000 0.937 165 L HN -0.008 nan 8.230 nan 0.000 0.450 166 V N 1.320 121.198 119.914 -0.061 0.000 2.469 166 V HA -0.307 3.817 4.120 0.008 0.000 0.251 166 V C 2.485 178.552 176.094 -0.046 0.000 1.064 166 V CA 2.192 64.462 62.300 -0.051 0.000 1.066 166 V CB -0.820 30.973 31.823 -0.050 0.000 0.667 166 V HN 0.631 nan 8.190 nan 0.000 0.461 167 K N 0.764 121.136 120.400 -0.047 0.000 2.504 167 K HA -0.091 4.233 4.320 0.008 0.000 0.195 167 K C 1.558 178.135 176.600 -0.038 0.000 1.036 167 K CA 0.983 57.245 56.287 -0.042 0.000 0.984 167 K CB -0.206 32.269 32.500 -0.042 0.000 0.788 167 K HN 0.397 nan 8.250 nan 0.000 0.488 168 R N 1.162 121.639 120.500 -0.038 0.000 2.426 168 R HA 0.026 4.371 4.340 0.008 0.000 0.263 168 R C -0.578 175.701 176.300 -0.035 0.000 0.961 168 R CA 0.109 56.189 56.100 -0.034 0.000 1.086 168 R CB -0.042 30.239 30.300 -0.032 0.000 1.186 168 R HN 0.182 nan 8.270 nan 0.000 0.537 169 D N 0.925 121.303 120.400 -0.037 0.000 2.835 169 D HA -0.158 4.486 4.640 0.008 0.000 0.230 169 D C -0.975 175.300 176.300 -0.043 0.000 1.130 169 D CA 0.736 54.712 54.000 -0.039 0.000 0.738 169 D CB -0.966 39.811 40.800 -0.038 0.000 1.090 169 D HN 0.321 nan 8.370 nan 0.000 0.433 170 I N 0.142 120.687 120.570 -0.043 0.000 2.406 170 I HA 0.315 4.490 4.170 0.008 0.000 0.290 170 I C 0.470 176.559 176.117 -0.045 0.000 0.999 170 I CA -1.187 60.087 61.300 -0.045 0.000 1.124 170 I CB 2.018 39.996 38.000 -0.036 0.000 1.289 170 I HN -0.256 nan 8.210 nan 0.000 0.441 171 V N 7.057 126.937 119.914 -0.056 0.000 2.461 171 V HA 0.298 4.423 4.120 0.008 0.000 0.275 171 V C 0.349 176.428 176.094 -0.025 0.000 1.047 171 V CA -0.427 61.846 62.300 -0.045 0.000 0.955 171 V CB 1.360 33.145 31.823 -0.063 0.000 0.988 171 V HN 0.473 nan 8.190 nan 0.000 0.471 172 L N 3.912 125.151 121.223 0.027 0.000 2.350 172 L HA 0.548 4.893 4.340 0.008 0.000 0.275 172 L C 0.341 177.327 176.870 0.192 0.000 1.099 172 L CA 0.238 55.149 54.840 0.118 0.000 0.808 172 L CB 1.611 43.736 42.059 0.110 0.000 1.149 172 L HN 0.672 nan 8.230 nan 0.000 0.442 173 S N 1.396 117.255 115.700 0.264 0.000 2.575 173 S HA 0.707 5.182 4.470 0.008 0.000 0.278 173 S C -0.668 173.958 174.600 0.044 0.000 1.139 173 S CA -0.556 57.735 58.200 0.152 0.000 0.954 173 S CB 1.664 64.895 63.200 0.052 0.000 1.054 173 S HN 0.661 nan 8.310 nan 0.000 0.483 174 A N 2.790 125.571 122.820 -0.065 0.000 2.331 174 A HA 0.869 5.193 4.320 0.008 0.000 0.283 174 A C 0.565 178.058 177.584 -0.153 0.000 1.142 174 A CA 0.122 51.966 52.037 -0.321 0.000 0.812 174 A CB 0.201 19.122 19.000 -0.132 0.000 1.074 174 A HN 1.335 nan 8.150 nan 0.000 0.497 175 G N 0.355 109.041 108.800 -0.189 0.000 2.489 175 G HA2 0.491 4.456 3.960 0.008 0.000 0.291 175 G HA3 0.491 4.456 3.960 0.008 0.000 0.291 175 G C -0.660 174.221 174.900 -0.031 0.000 1.487 175 G CA -0.541 44.486 45.100 -0.122 0.000 0.795 175 G HN 1.174 nan 8.290 nan 0.000 0.513 176 H N -1.582 117.515 119.070 0.044 0.000 2.748 176 H HA -0.140 4.421 4.556 0.008 0.000 0.322 176 H C 0.389 175.712 175.328 -0.010 0.000 1.208 176 H CA 1.604 57.678 56.048 0.043 0.000 1.151 176 H CB -1.400 28.376 29.762 0.023 0.000 1.505 176 H HN 1.055 nan 8.280 nan 0.000 0.429 177 S N -0.043 115.679 115.700 0.037 0.000 2.588 177 S HA 0.642 5.117 4.470 0.008 0.000 0.275 177 S C 0.919 175.527 174.600 0.015 0.000 1.130 177 S CA -0.411 57.796 58.200 0.011 0.000 0.855 177 S CB 1.802 64.969 63.200 -0.056 0.000 1.116 177 S HN 0.377 nan 8.310 nan 0.000 0.472 178 I N 0.575 121.163 120.570 0.029 0.000 4.025 178 I HA 0.565 4.739 4.170 0.008 0.000 0.336 178 I C 0.775 176.923 176.117 0.050 0.000 1.390 178 I CA -0.728 60.595 61.300 0.038 0.000 1.099 178 I CB -0.215 37.813 38.000 0.047 0.000 1.049 178 I HN 0.581 nan 8.210 nan 0.000 0.394 179 A N 2.463 125.313 122.820 0.050 0.000 2.586 179 A HA 0.277 4.602 4.320 0.008 0.000 0.231 179 A C 1.027 178.671 177.584 0.101 0.000 1.055 179 A CA 0.884 52.970 52.037 0.081 0.000 0.756 179 A CB -0.182 18.871 19.000 0.088 0.000 0.988 179 A HN 0.631 nan 8.150 nan 0.000 0.509 180 T N -0.531 114.099 114.554 0.126 0.000 2.770 180 T HA 0.342 4.696 4.350 0.008 0.000 0.281 180 T C 0.873 175.700 174.700 0.210 0.000 0.981 180 T CA 0.434 62.627 62.100 0.155 0.000 0.955 180 T CB 0.181 69.138 68.868 0.149 0.000 1.060 180 T HN 0.697 nan 8.240 nan 0.000 0.531 181 F N 1.192 121.194 119.950 0.086 0.000 2.134 181 F HA -0.022 4.509 4.527 0.008 0.000 0.299 181 F C 2.361 178.269 175.800 0.180 0.000 1.097 181 F CA 1.562 59.627 58.000 0.109 0.000 1.264 181 F CB -0.334 38.698 39.000 0.053 0.000 1.001 181 F HN 0.529 nan 8.300 nan 0.000 0.479 182 E N 0.482 120.779 120.200 0.161 0.000 2.152 182 E HA -0.163 4.192 4.350 0.008 0.000 0.192 182 E C 2.089 178.720 176.600 0.050 0.000 0.983 182 E CA 1.249 57.681 56.400 0.053 0.000 0.818 182 E CB -0.375 29.407 29.700 0.136 0.000 0.758 182 E HN 0.634 nan 8.360 nan 0.000 0.467 183 E N 0.022 120.294 120.200 0.121 0.000 2.107 183 E HA -0.074 4.280 4.350 0.008 0.000 0.191 183 E C 0.935 177.677 176.600 0.237 0.000 0.982 183 E CA 0.053 56.555 56.400 0.170 0.000 0.809 183 E CB -0.076 29.729 29.700 0.175 0.000 0.756 183 E HN 0.081 nan 8.360 nan 0.000 0.459 187 F N 0.007 119.853 119.950 -0.172 0.000 2.416 187 F HA 0.074 4.606 4.527 0.008 0.000 0.296 187 F C 2.000 177.659 175.800 -0.236 0.000 1.099 187 F CA 0.777 58.675 58.000 -0.170 0.000 1.427 187 F CB -0.056 38.896 39.000 -0.079 0.000 1.079 187 F HN 0.109 nan 8.300 nan 0.000 0.536 188 Y N 1.467 121.552 120.300 -0.357 0.000 2.293 188 Y HA -0.146 4.409 4.550 0.008 0.000 0.291 188 Y C 1.946 177.767 175.900 -0.132 0.000 1.137 188 Y CA 1.553 59.476 58.100 -0.295 0.000 1.202 188 Y CB -0.389 37.888 38.460 -0.305 0.000 0.990 188 Y HN -0.085 nan 8.280 nan 0.000 0.537 189 K N -0.164 120.162 120.400 -0.124 0.000 2.283 189 K HA -0.094 4.230 4.320 0.008 0.000 0.202 189 K C 1.190 177.669 176.600 -0.201 0.000 1.048 189 K CA 1.113 57.299 56.287 -0.168 0.000 0.948 189 K CB 0.054 32.506 32.500 -0.080 0.000 0.742 189 K HN 0.258 nan 8.250 nan 0.000 0.458 190 E N -0.487 119.598 120.200 -0.192 0.000 2.463 190 E HA 0.067 4.421 4.350 0.008 0.000 0.193 190 E C 0.895 177.408 176.600 -0.143 0.000 1.041 190 E CA 0.341 56.641 56.400 -0.168 0.000 0.879 190 E CB 1.093 30.679 29.700 -0.190 0.000 0.997 190 E HN 0.460 nan 8.360 nan 0.000 0.478 191 G N 0.568 109.256 108.800 -0.188 0.000 2.184 191 G HA2 -0.252 3.713 3.960 0.008 0.000 0.206 191 G HA3 -0.252 3.713 3.960 0.008 0.000 0.206 191 G C 0.367 175.225 174.900 -0.071 0.000 0.995 191 G CA 0.081 45.089 45.100 -0.153 0.000 0.651 191 G HN 0.146 nan 8.290 nan 0.000 0.511 192 V N 1.205 121.114 119.914 -0.008 0.000 2.439 192 V HA 0.399 4.523 4.120 0.008 0.000 0.271 192 V C 0.837 177.016 176.094 0.143 0.000 1.040 192 V CA 0.749 63.110 62.300 0.102 0.000 1.002 192 V CB 1.107 33.060 31.823 0.217 0.000 1.000 192 V HN 0.345 nan 8.190 nan 0.000 0.477 193 K N 5.081 125.582 120.400 0.167 0.000 3.123 193 K HA 0.405 4.730 4.320 0.008 0.000 0.209 193 K C -0.007 176.728 176.600 0.225 0.000 1.132 193 K CA -0.335 56.108 56.287 0.260 0.000 0.992 193 K CB 0.922 33.529 32.500 0.179 0.000 0.773 193 K HN 0.559 nan 8.250 nan 0.000 0.458 194 R N 1.149 121.786 120.500 0.229 0.000 2.668 194 R HA 0.491 4.835 4.340 0.008 0.000 0.272 194 R C -1.539 174.861 176.300 0.166 0.000 1.019 194 R CA -0.564 55.630 56.100 0.157 0.000 0.894 194 R CB 1.414 31.771 30.300 0.095 0.000 1.228 194 R HN 0.077 nan 8.270 nan 0.000 0.460 195 I N 2.421 123.059 120.570 0.114 0.000 2.436 195 I HA 0.244 4.419 4.170 0.008 0.000 0.289 195 I C -0.146 176.032 176.117 0.102 0.000 1.010 195 I CA -0.784 60.579 61.300 0.106 0.000 1.098 195 I CB 2.414 40.484 38.000 0.116 0.000 1.266 195 I HN 0.553 nan 8.210 nan 0.000 0.434 196 T N 4.301 118.879 114.554 0.040 0.000 2.851 196 T HA 0.106 4.461 4.350 0.008 0.000 0.298 196 T C -0.018 174.646 174.700 -0.060 0.000 0.977 196 T CA -0.056 62.019 62.100 -0.041 0.000 1.126 196 T CB -0.105 68.675 68.868 -0.146 0.000 0.916 196 T HN 0.754 nan 8.240 nan 0.000 0.529 197 H N 0.301 119.499 119.070 0.214 0.000 1.799 197 H HA -0.219 4.342 4.556 0.008 0.000 0.315 197 H C -0.539 174.866 175.328 0.129 0.000 0.805 197 H CA -0.239 55.898 56.048 0.149 0.000 1.047 197 H CB -2.388 27.423 29.762 0.082 0.000 1.526 197 H HN 0.545 nan 8.280 nan 0.000 0.272 198 F N 4.165 124.214 119.950 0.166 0.000 2.495 198 F HA 0.324 4.855 4.527 0.007 0.000 0.365 198 F C -1.635 174.213 175.800 0.080 0.000 1.090 198 F CA -2.322 55.733 58.000 0.090 0.000 1.235 198 F CB 1.283 40.313 39.000 0.050 0.000 1.119 198 F HN 0.300 nan 8.300 nan 0.000 0.562 199 P HA 0.134 nan 4.420 nan 0.000 0.278 199 P C -1.293 175.806 177.300 -0.336 0.000 1.502 199 P CA -0.153 62.442 63.100 -0.841 0.000 1.114 199 P CB -0.168 30.817 31.700 -1.192 0.000 1.541 200 N N 0.935 119.542 118.700 -0.155 0.000 2.458 200 N HA 0.328 5.073 4.740 0.008 0.000 0.258 200 N C 1.210 176.645 175.510 -0.124 0.000 1.219 200 N CA 1.125 54.084 53.050 -0.150 0.000 0.902 200 N CB -0.292 38.074 38.487 -0.202 0.000 1.076 200 N HN 0.079 nan 8.380 nan 0.000 0.455 201 G N 0.468 109.204 108.800 -0.107 0.000 2.182 201 G HA2 -0.232 3.733 3.960 0.008 0.000 0.248 201 G HA3 -0.232 3.733 3.960 0.008 0.000 0.248 201 G C -0.485 174.375 174.900 -0.067 0.000 1.042 201 G CA -0.133 44.926 45.100 -0.068 0.000 0.775 201 G HN 0.416 nan 8.290 nan 0.000 0.501 202 L N -1.593 119.576 121.223 -0.089 0.000 2.415 202 L HA 0.683 5.027 4.340 0.008 0.000 0.256 202 L C 0.200 177.019 176.870 -0.086 0.000 1.010 202 L CA -1.475 53.311 54.840 -0.090 0.000 0.826 202 L CB 1.775 43.750 42.059 -0.140 0.000 1.405 202 L HN 0.062 nan 8.230 nan 0.000 0.410 203 K N 1.688 122.053 120.400 -0.059 0.000 2.326 203 K HA 0.340 4.665 4.320 0.008 0.000 0.275 203 K C -2.423 174.095 176.600 -0.136 0.000 1.018 203 K CA -0.990 55.268 56.287 -0.048 0.000 0.962 203 K CB 0.858 33.365 32.500 0.013 0.000 0.953 203 K HN 0.105 nan 8.250 nan 0.000 0.475 204 P HA -0.035 nan 4.420 nan 0.000 0.272 204 P C -1.109 175.922 177.300 -0.448 0.000 1.254 204 P CA -0.414 62.494 63.100 -0.321 0.000 0.795 204 P CB 0.374 31.877 31.700 -0.329 0.000 1.022 205 L N 2.085 123.093 121.223 -0.358 0.000 2.278 205 L HA 0.233 4.577 4.340 0.008 0.000 0.287 205 L C -0.231 176.440 176.870 -0.331 0.000 1.072 205 L CA 0.278 54.961 54.840 -0.261 0.000 0.819 205 L CB -0.439 41.548 42.059 -0.119 0.000 1.176 205 L HN 0.315 nan 8.230 nan 0.000 0.435 206 H N 2.764 121.820 119.070 -0.023 0.000 2.616 206 H HA 0.213 4.774 4.556 0.008 0.000 0.353 206 H C 0.464 175.763 175.328 -0.049 0.000 1.170 206 H CA 0.133 56.172 56.048 -0.015 0.000 1.212 206 H CB 1.366 31.103 29.762 -0.042 0.000 1.653 206 H HN 0.849 nan 8.280 nan 0.000 0.537 207 H N 0.170 119.315 119.070 0.126 0.000 2.426 207 H HA -0.099 4.461 4.556 0.008 0.000 0.298 207 H C 1.859 177.199 175.328 0.020 0.000 1.107 207 H CA 2.092 58.167 56.048 0.046 0.000 1.298 207 H CB 0.567 30.348 29.762 0.031 0.000 1.377 207 H HN 0.412 nan 8.280 nan 0.000 0.519 208 R N -0.520 119.598 120.500 -0.637 0.000 2.243 208 R HA 0.107 4.452 4.340 0.008 0.000 0.193 208 R C -0.026 176.152 176.300 -0.203 0.000 0.933 208 R CA 0.263 56.131 56.100 -0.387 0.000 1.105 208 R CB 0.843 30.856 30.300 -0.477 0.000 1.169 208 R HN 0.211 nan 8.270 nan 0.000 0.599 209 E N 1.854 121.962 120.200 -0.154 0.000 2.035 209 E HA 0.068 4.423 4.350 0.008 0.000 0.271 209 E C 0.817 177.420 176.600 0.005 0.000 0.953 209 E CA -0.217 56.166 56.400 -0.028 0.000 0.777 209 E CB 0.701 30.418 29.700 0.028 0.000 1.104 209 E HN 0.450 nan 8.360 nan 0.000 0.408 210 I N 1.702 122.246 120.570 -0.043 0.000 2.928 210 I HA 0.298 4.473 4.170 0.008 0.000 0.266 210 I C 1.166 177.294 176.117 0.018 0.000 1.234 210 I CA 0.410 61.681 61.300 -0.048 0.000 1.483 210 I CB -0.540 37.377 38.000 -0.138 0.000 1.097 210 I HN 0.543 nan 8.210 nan 0.000 0.455 211 G N 2.111 110.974 108.800 0.105 0.000 2.633 211 G HA2 -0.308 3.657 3.960 0.008 0.000 0.263 211 G HA3 -0.308 3.657 3.960 0.008 0.000 0.263 211 G C 0.506 175.454 174.900 0.079 0.000 1.310 211 G CA 0.246 45.414 45.100 0.113 0.000 0.914 211 G HN 0.363 nan 8.290 nan 0.000 0.569 212 I N 0.577 121.138 120.570 -0.016 0.000 2.286 212 I HA -0.192 3.983 4.170 0.008 0.000 0.248 212 I C 3.057 179.094 176.117 -0.134 0.000 1.115 212 I CA 2.279 63.465 61.300 -0.191 0.000 1.392 212 I CB -0.886 37.025 38.000 -0.149 0.000 1.065 212 I HN 0.666 nan 8.210 nan 0.000 0.418 213 T N 0.487 115.023 114.554 -0.030 0.000 2.788 213 T HA -0.123 4.232 4.350 0.008 0.000 0.268 213 T C 1.875 176.665 174.700 0.149 0.000 1.044 213 T CA 1.501 63.657 62.100 0.094 0.000 1.139 213 T CB -0.627 68.184 68.868 -0.095 0.000 0.867 213 T HN 0.569 nan 8.240 nan 0.000 0.454 214 G N 0.857 109.683 108.800 0.044 0.000 2.403 214 G HA2 0.081 4.046 3.960 0.008 0.000 0.216 214 G HA3 0.081 4.046 3.960 0.008 0.000 0.216 214 G C 1.824 176.750 174.900 0.043 0.000 1.154 214 G CA 0.741 45.859 45.100 0.030 0.000 0.784 214 G HN 0.566 nan 8.290 nan 0.000 0.538 215 A N 1.086 123.942 122.820 0.061 0.000 1.877 215 A HA 0.147 4.472 4.320 0.008 0.000 0.216 215 A C 2.721 180.191 177.584 -0.189 0.000 1.186 215 A CA 2.095 54.122 52.037 -0.017 0.000 0.620 215 A CB -1.168 17.546 19.000 -0.477 0.000 0.822 215 A HN 0.514 nan 8.150 nan 0.000 0.443 216 G N -0.225 108.433 108.800 -0.235 0.000 2.469 216 G HA2 -0.193 3.771 3.960 0.008 0.000 0.220 216 G HA3 -0.193 3.771 3.960 0.008 0.000 0.220 216 G C 1.535 176.294 174.900 -0.234 0.000 1.136 216 G CA 1.219 46.179 45.100 -0.232 0.000 0.759 216 G HN 0.451 nan 8.290 nan 0.000 0.562 217 L N -0.704 120.443 121.223 -0.126 0.000 2.162 217 L HA 0.165 4.510 4.340 0.008 0.000 0.205 217 L C 2.583 179.413 176.870 -0.067 0.000 1.086 217 L CA 0.108 54.883 54.840 -0.108 0.000 0.778 217 L CB -0.329 41.724 42.059 -0.010 0.000 0.928 217 L HN 0.199 nan 8.230 nan 0.000 0.446 218 L N 0.215 121.414 121.223 -0.040 0.000 2.027 218 L HA -0.025 4.319 4.340 0.008 0.000 0.206 218 L C 0.927 177.787 176.870 -0.016 0.000 1.074 218 L CA 1.407 56.235 54.840 -0.019 0.000 0.745 218 L CB -0.216 41.847 42.059 0.007 0.000 0.898 218 L HN 0.018 nan 8.230 nan 0.000 0.433 219 L N 1.086 122.284 121.223 -0.041 0.000 2.385 219 L HA 0.079 4.424 4.340 0.008 0.000 0.281 219 L C 0.964 177.836 176.870 0.004 0.000 1.106 219 L CA -0.319 54.489 54.840 -0.054 0.000 0.856 219 L CB 0.305 42.230 42.059 -0.223 0.000 1.186 219 L HN 0.102 nan 8.230 nan 0.000 0.453 220 D N 1.162 121.588 120.400 0.044 0.000 2.218 220 D HA -0.171 4.473 4.640 0.008 0.000 0.204 220 D C 1.164 177.512 176.300 0.081 0.000 0.976 220 D CA 1.270 55.301 54.000 0.052 0.000 0.853 220 D CB 0.086 40.919 40.800 0.056 0.000 0.939 220 D HN 0.663 nan 8.370 nan 0.000 0.481 221 D N -0.456 120.030 120.400 0.143 0.000 2.368 221 D HA 0.009 4.653 4.640 0.008 0.000 0.218 221 D C -0.139 176.272 176.300 0.186 0.000 1.112 221 D CA -0.186 53.907 54.000 0.154 0.000 0.834 221 D CB -0.119 40.781 40.800 0.167 0.000 0.953 221 D HN -0.061 nan 8.370 nan 0.000 0.505 222 V N 1.098 121.117 119.914 0.176 0.000 2.383 222 V HA 0.198 4.323 4.120 0.008 0.000 0.275 222 V C 0.423 176.556 176.094 0.066 0.000 1.036 222 V CA -0.696 61.710 62.300 0.177 0.000 0.889 222 V CB 1.355 33.272 31.823 0.157 0.000 0.985 222 V HN -0.004 nan 8.190 nan 0.000 0.459 223 K N 5.579 126.016 120.400 0.063 0.000 2.098 223 K HA 0.701 5.026 4.320 0.008 0.000 0.261 223 K C -1.080 175.516 176.600 -0.008 0.000 0.987 223 K CA -0.598 55.699 56.287 0.017 0.000 0.916 223 K CB 1.599 34.113 32.500 0.025 0.000 1.039 223 K HN 0.461 nan 8.250 nan 0.000 0.455 224 L N 2.037 123.232 121.223 -0.047 0.000 2.362 224 L HA 0.316 4.660 4.340 0.008 0.000 0.275 224 L C 0.117 177.013 176.870 0.043 0.000 0.998 224 L CA -0.893 53.917 54.840 -0.050 0.000 0.820 224 L CB 1.641 43.526 42.059 -0.290 0.000 1.270 224 L HN 0.718 nan 8.230 nan 0.000 0.415 225 E N 4.492 124.761 120.200 0.115 0.000 2.301 225 E HA 0.648 5.002 4.350 0.008 0.000 0.275 225 E C -1.403 175.305 176.600 0.180 0.000 1.030 225 E CA -0.692 55.788 56.400 0.133 0.000 0.852 225 E CB 1.606 31.405 29.700 0.165 0.000 1.060 225 E HN 0.490 nan 8.360 nan 0.000 0.401 226 L N 3.751 125.056 121.223 0.136 0.000 2.385 226 L HA 0.462 4.806 4.340 0.008 0.000 0.273 226 L C -0.399 176.522 176.870 0.085 0.000 0.990 226 L CA -1.091 53.846 54.840 0.162 0.000 0.821 226 L CB 1.722 43.905 42.059 0.206 0.000 1.279 226 L HN 0.634 nan 8.230 nan 0.000 0.412 227 I N 2.250 122.858 120.570 0.062 0.000 2.281 227 I HA 0.125 4.299 4.170 0.008 0.000 0.293 227 I C 0.012 176.159 176.117 0.050 0.000 1.085 227 I CA -0.134 61.139 61.300 -0.044 0.000 1.257 227 I CB 0.905 38.741 38.000 -0.273 0.000 1.430 227 I HN 0.648 nan 8.210 nan 0.000 0.489 228 C N 4.564 123.892 119.300 0.046 0.000 3.057 228 C HA 0.092 4.556 4.460 0.008 0.000 0.563 228 C C 1.332 176.393 174.990 0.119 0.000 1.129 228 C CA -0.500 58.605 59.018 0.146 0.000 1.284 228 C CB -1.993 25.818 27.740 0.119 0.000 1.532 228 C HN 0.738 nan 8.230 nan 0.000 0.631 229 D N -0.757 119.732 120.400 0.148 0.000 2.369 229 D HA 0.180 4.824 4.640 0.008 0.000 0.211 229 D C 1.580 177.993 176.300 0.188 0.000 1.077 229 D CA 0.663 54.738 54.000 0.125 0.000 0.842 229 D CB -0.125 40.736 40.800 0.102 0.000 0.947 229 D HN 0.482 nan 8.370 nan 0.000 0.509 230 G N -0.227 108.736 108.800 0.271 0.000 2.205 230 G HA2 -0.346 3.619 3.960 0.008 0.000 0.261 230 G HA3 -0.346 3.619 3.960 0.008 0.000 0.261 230 G C 0.956 175.887 174.900 0.052 0.000 0.980 230 G CA 0.617 45.819 45.100 0.171 0.000 0.632 230 G HN 0.369 nan 8.290 nan 0.000 0.533 231 V N -0.719 119.240 119.914 0.075 0.000 2.743 231 V HA 0.167 4.292 4.120 0.008 0.000 0.237 231 V C 2.048 178.110 176.094 -0.055 0.000 1.113 231 V CA 1.960 64.255 62.300 -0.008 0.000 1.141 231 V CB -0.534 31.273 31.823 -0.026 0.000 0.873 231 V HN 0.356 nan 8.190 nan 0.000 0.486 232 H N -0.090 118.966 119.070 -0.024 0.000 2.456 232 H HA 0.129 4.690 4.556 0.007 0.000 0.296 232 H C -0.251 175.056 175.328 -0.035 0.000 1.079 232 H CA 1.015 57.038 56.048 -0.042 0.000 1.322 232 H CB -0.024 29.715 29.762 -0.038 0.000 1.388 232 H HN 0.200 nan 8.280 nan 0.000 0.538 233 L N -0.785 120.493 121.223 0.091 0.000 2.434 233 L HA 0.289 4.634 4.340 0.008 0.000 0.260 233 L C -0.105 176.742 176.870 -0.037 0.000 0.983 233 L CA -0.755 54.103 54.840 0.030 0.000 0.820 233 L CB 2.114 44.221 42.059 0.080 0.000 1.361 233 L HN -0.020 nan 8.230 nan 0.000 0.410 234 S N 0.580 116.221 115.700 -0.098 0.000 2.632 234 S HA 0.417 4.892 4.470 0.008 0.000 0.267 234 S C 1.118 175.508 174.600 -0.350 0.000 1.276 234 S CA -0.096 57.990 58.200 -0.190 0.000 0.998 234 S CB 1.129 64.237 63.200 -0.153 0.000 0.953 234 S HN 0.740 nan 8.310 nan 0.000 0.547 235 R N 0.760 120.890 120.500 -0.615 0.000 2.091 235 R HA -0.099 4.246 4.340 0.008 0.000 0.238 235 R C 0.182 176.224 176.300 -0.430 0.000 1.136 235 R CA 1.542 57.057 56.100 -0.975 0.000 0.959 235 R CB -0.836 28.830 30.300 -1.057 0.000 0.856 235 R HN 0.689 nan 8.270 nan 0.000 0.437 239 K N 0.283 120.683 120.400 0.000 0.000 2.103 239 K HA -0.167 4.158 4.320 0.008 0.000 0.207 239 K C 2.040 178.702 176.600 0.104 0.000 1.048 239 K CA 2.080 58.400 56.287 0.055 0.000 0.930 239 K CB -0.049 32.453 32.500 0.003 0.000 0.716 239 K HN 0.325 nan 8.250 nan 0.000 0.444 240 L N 0.426 121.687 121.223 0.064 0.000 2.005 240 L HA -0.122 4.223 4.340 0.008 0.000 0.207 240 L C 1.915 178.835 176.870 0.083 0.000 1.072 240 L CA 1.491 56.365 54.840 0.058 0.000 0.744 240 L CB -0.541 41.545 42.059 0.045 0.000 0.895 240 L HN -0.064 nan 8.230 nan 0.000 0.433 241 V N -0.616 119.375 119.914 0.129 0.000 2.332 241 V HA -0.332 3.793 4.120 0.008 0.000 0.248 241 V C 2.364 178.549 176.094 0.152 0.000 1.055 241 V CA 2.072 64.450 62.300 0.130 0.000 1.038 241 V CB -1.114 30.818 31.823 0.181 0.000 0.651 241 V HN 0.652 nan 8.190 nan 0.000 0.450 242 Y N 1.498 121.842 120.300 0.073 0.000 2.145 242 Y HA -0.261 4.294 4.550 0.009 0.000 0.286 242 Y C 2.611 178.544 175.900 0.054 0.000 1.145 242 Y CA 2.198 60.353 58.100 0.092 0.000 1.148 242 Y CB -0.458 38.021 38.460 0.032 0.000 0.981 242 Y HN 0.184 nan 8.280 nan 0.000 0.507 243 K N -0.390 119.919 120.400 -0.152 0.000 2.074 243 K HA -0.166 4.159 4.320 0.008 0.000 0.209 243 K C 1.808 178.304 176.600 -0.173 0.000 1.048 243 K CA 2.136 58.279 56.287 -0.239 0.000 0.926 243 K CB -0.306 32.142 32.500 -0.086 0.000 0.713 243 K HN 0.320 nan 8.250 nan 0.000 0.444 244 V N 1.249 121.112 119.914 -0.085 0.000 2.346 244 V HA -0.129 3.996 4.120 0.008 0.000 0.244 244 V C 2.113 178.167 176.094 -0.066 0.000 1.037 244 V CA 1.466 63.728 62.300 -0.063 0.000 1.029 244 V CB -0.229 31.572 31.823 -0.036 0.000 0.663 244 V HN 0.229 nan 8.190 nan 0.000 0.454 245 K N -0.580 119.789 120.400 -0.051 0.000 2.314 245 K HA 0.119 4.443 4.320 0.008 0.000 0.198 245 K C 0.374 176.975 176.600 0.002 0.000 1.045 245 K CA 0.101 56.371 56.287 -0.028 0.000 0.988 245 K CB 0.004 32.489 32.500 -0.025 0.000 0.783 245 K HN 0.328 nan 8.250 nan 0.000 0.484 246 K N -1.546 118.834 120.400 -0.034 0.000 0.847 246 K HA -0.211 4.114 4.320 0.008 0.000 0.800 246 K C 1.027 177.758 176.600 0.217 0.000 2.306 246 K CA 0.866 57.142 56.287 -0.019 0.000 1.514 246 K CB -1.418 31.071 32.500 -0.018 0.000 2.737 246 K HN 0.166 nan 8.250 nan 0.000 0.219 247 A N 1.018 124.033 122.820 0.325 0.000 1.940 247 A HA -0.228 4.097 4.320 0.008 0.000 0.219 247 A C 1.565 179.248 177.584 0.165 0.000 1.176 247 A CA 2.482 54.695 52.037 0.294 0.000 0.631 247 A CB -0.548 18.615 19.000 0.271 0.000 0.814 247 A HN 0.703 nan 8.150 nan 0.000 0.446 248 N N 0.126 118.911 118.700 0.140 0.000 2.348 248 N HA -0.020 4.725 4.740 0.008 0.000 0.185 248 N C 1.256 176.815 175.510 0.082 0.000 1.019 248 N CA 1.285 54.404 53.050 0.116 0.000 0.880 248 N CB -0.322 38.227 38.487 0.103 0.000 0.965 248 N HN 0.462 nan 8.380 nan 0.000 0.437 249 G N -0.956 107.887 108.800 0.071 0.000 3.690 249 G HA2 0.415 4.379 3.960 0.008 0.000 0.283 249 G HA3 0.415 4.379 3.960 0.008 0.000 0.283 249 G C -0.186 174.727 174.900 0.021 0.000 1.057 249 G CA -0.233 44.888 45.100 0.035 0.000 0.821 249 G HN 0.115 nan 8.290 nan 0.000 0.526 250 I N 0.592 121.184 120.570 0.037 0.000 2.545 250 I HA 0.372 4.546 4.170 0.008 0.000 0.292 250 I C -0.929 175.168 176.117 -0.033 0.000 1.040 250 I CA -1.028 60.280 61.300 0.013 0.000 1.068 250 I CB 2.997 41.031 38.000 0.055 0.000 1.251 250 I HN -0.291 nan 8.210 nan 0.000 0.424 251 V N 6.867 126.771 119.914 -0.016 0.000 2.378 251 V HA 0.315 4.440 4.120 0.008 0.000 0.288 251 V C -0.130 175.953 176.094 -0.018 0.000 1.016 251 V CA -0.657 61.639 62.300 -0.007 0.000 0.840 251 V CB 1.591 33.435 31.823 0.035 0.000 0.994 251 V HN 0.368 nan 8.190 nan 0.000 0.431 252 L N 5.861 127.040 121.223 -0.074 0.000 2.461 252 L HA 0.462 4.807 4.340 0.008 0.000 0.272 252 L C 0.087 176.974 176.870 0.028 0.000 1.197 252 L CA 0.838 55.597 54.840 -0.134 0.000 0.836 252 L CB 1.312 43.171 42.059 -0.332 0.000 1.105 252 L HN 0.433 nan 8.230 nan 0.000 0.477 253 V N 2.072 121.967 119.914 -0.030 0.000 3.147 253 V HA 0.350 4.475 4.120 0.008 0.000 0.306 253 V C 0.336 176.413 176.094 -0.028 0.000 1.209 253 V CA -0.304 62.053 62.300 0.095 0.000 1.023 253 V CB 2.322 34.222 31.823 0.129 0.000 1.059 253 V HN 0.859 nan 8.190 nan 0.000 0.435 254 T N 0.375 114.962 114.554 0.055 0.000 3.046 254 T HA 0.098 4.453 4.350 0.008 0.000 0.242 254 T C 0.848 175.503 174.700 -0.075 0.000 1.018 254 T CA 1.117 63.219 62.100 0.004 0.000 1.131 254 T CB -0.236 68.725 68.868 0.155 0.000 0.904 254 T HN 0.992 nan 8.240 nan 0.000 0.459 255 D N 1.245 121.570 120.400 -0.125 0.000 2.911 255 D HA -0.132 4.513 4.640 0.008 0.000 0.227 255 D C -0.010 176.318 176.300 0.047 0.000 1.164 255 D CA 0.771 54.649 54.000 -0.203 0.000 0.782 255 D CB -1.361 39.235 40.800 -0.341 0.000 1.094 255 D HN 0.368 nan 8.370 nan 0.000 0.425 256 S N -0.612 115.135 115.700 0.079 0.000 2.579 256 S HA 0.490 4.965 4.470 0.008 0.000 0.275 256 S C 0.609 175.317 174.600 0.180 0.000 1.345 256 S CA -0.151 58.120 58.200 0.119 0.000 1.031 256 S CB 0.418 63.706 63.200 0.146 0.000 0.892 256 S HN 0.411 nan 8.310 nan 0.000 0.529 257 I N 0.923 121.565 120.570 0.120 0.000 3.133 257 I HA 0.514 4.689 4.170 0.008 0.000 0.311 257 I C 1.342 177.491 176.117 0.053 0.000 1.072 257 I CA -0.727 60.633 61.300 0.099 0.000 1.015 257 I CB 1.399 39.416 38.000 0.027 0.000 1.233 257 I HN 0.696 nan 8.210 nan 0.000 0.473 258 S N 2.113 117.830 115.700 0.028 0.000 2.392 258 S HA -0.268 4.207 4.470 0.008 0.000 0.232 258 S C 1.903 176.489 174.600 -0.023 0.000 1.041 258 S CA 1.274 59.468 58.200 -0.008 0.000 1.026 258 S CB -0.972 62.216 63.200 -0.019 0.000 0.845 258 S HN 0.924 nan 8.310 nan 0.000 0.465 259 A N 2.257 125.066 122.820 -0.018 0.000 2.070 259 A HA 0.442 4.766 4.320 0.008 0.000 0.220 259 A C 1.434 179.001 177.584 -0.028 0.000 1.159 259 A CA 0.864 52.885 52.037 -0.027 0.000 0.656 259 A CB -1.354 17.629 19.000 -0.027 0.000 0.800 259 A HN 1.045 nan 8.150 nan 0.000 0.453 260 A N -0.917 121.900 122.820 -0.006 0.000 2.566 260 A HA 0.417 4.742 4.320 0.008 0.000 0.245 260 A C 1.630 179.238 177.584 0.040 0.000 1.056 260 A CA 0.691 52.730 52.037 0.003 0.000 0.757 260 A CB -0.830 18.237 19.000 0.112 0.000 0.979 260 A HN 2.079 nan 8.150 nan 0.000 0.508 261 G N 1.070 109.848 108.800 -0.037 0.000 2.157 261 G HA2 -0.180 3.785 3.960 0.008 0.000 0.248 261 G HA3 -0.180 3.785 3.960 0.008 0.000 0.248 261 G C -0.087 174.818 174.900 0.008 0.000 0.979 261 G CA 0.426 45.576 45.100 0.084 0.000 0.650 261 G HN 0.888 nan 8.290 nan 0.000 0.529 262 L N -0.194 121.012 121.223 -0.029 0.000 2.341 262 L HA 0.613 4.957 4.340 0.008 0.000 0.267 262 L C 0.395 177.248 176.870 -0.029 0.000 1.009 262 L CA -1.679 53.144 54.840 -0.027 0.000 0.819 262 L CB 1.546 43.584 42.059 -0.034 0.000 1.323 262 L HN 0.086 nan 8.230 nan 0.000 0.425 263 K N 0.103 120.490 120.400 -0.021 0.000 2.494 263 K HA -0.000 4.325 4.320 0.008 0.000 0.273 263 K C -0.428 176.156 176.600 -0.026 0.000 0.970 263 K CA -0.073 56.202 56.287 -0.021 0.000 0.963 263 K CB -0.144 32.348 32.500 -0.014 0.000 0.913 263 K HN 0.310 nan 8.250 nan 0.000 0.502 264 D N 1.731 122.115 120.400 -0.026 0.000 2.422 264 D HA 0.036 4.680 4.640 0.008 0.000 0.263 264 D C 0.595 176.881 176.300 -0.024 0.000 1.334 264 D CA 0.549 54.532 54.000 -0.028 0.000 1.105 264 D CB -0.067 40.717 40.800 -0.026 0.000 1.107 264 D HN 0.650 nan 8.370 nan 0.000 0.522 265 G N 0.616 109.401 108.800 -0.025 0.000 2.945 265 G HA2 0.451 4.415 3.960 0.008 0.000 0.156 265 G HA3 0.451 4.415 3.960 0.008 0.000 0.156 265 G C -0.378 174.508 174.900 -0.023 0.000 1.375 265 G CA -0.233 44.853 45.100 -0.022 0.000 1.039 265 G HN 0.256 nan 8.290 nan 0.000 0.586 266 T N 0.366 114.907 114.554 -0.023 0.000 3.313 266 T HA 0.508 4.863 4.350 0.008 0.000 0.333 266 T C 0.107 174.793 174.700 -0.024 0.000 0.904 266 T CA -0.187 61.898 62.100 -0.024 0.000 1.079 266 T CB 0.829 69.685 68.868 -0.021 0.000 1.017 266 T HN 0.871 nan 8.240 nan 0.000 0.471 267 T N -0.423 114.114 114.554 -0.027 0.000 2.765 267 T HA 0.909 5.264 4.350 0.008 0.000 0.251 267 T C 0.272 174.953 174.700 -0.031 0.000 1.027 267 T CA -0.411 61.672 62.100 -0.028 0.000 1.030 267 T CB 1.391 70.241 68.868 -0.030 0.000 1.935 267 T HN 0.616 nan 8.240 nan 0.000 0.563 268 T N -1.768 112.765 114.554 -0.035 0.000 2.816 268 T HA 0.639 4.993 4.350 0.008 0.000 0.299 268 T C -1.509 173.159 174.700 -0.052 0.000 1.230 268 T CA -0.993 61.083 62.100 -0.040 0.000 1.007 268 T CB 1.396 70.246 68.868 -0.031 0.000 1.289 268 T HN 0.671 nan 8.240 nan 0.000 0.508 269 L N 2.032 123.214 121.223 -0.068 0.000 2.377 269 L HA 0.555 4.899 4.340 0.008 0.000 0.270 269 L C 1.141 177.960 176.870 -0.084 0.000 0.991 269 L CA 0.492 55.271 54.840 -0.102 0.000 0.851 269 L CB 0.357 42.317 42.059 -0.165 0.000 1.218 269 L HN 1.383 nan 8.230 nan 0.000 0.420 270 G N 4.213 112.978 108.800 -0.057 0.000 2.557 270 G HA2 -0.292 3.673 3.960 0.008 0.000 0.292 270 G HA3 -0.292 3.673 3.960 0.008 0.000 0.292 270 G C -0.002 174.899 174.900 0.001 0.000 1.162 270 G CA 0.304 45.389 45.100 -0.025 0.000 0.964 270 G HN 0.609 nan 8.290 nan 0.000 0.541 271 D N 1.569 121.987 120.400 0.030 0.000 3.018 271 D HA 0.572 5.217 4.640 0.008 0.000 0.331 271 D C -0.008 176.293 176.300 0.002 0.000 1.334 271 D CA 0.303 54.320 54.000 0.029 0.000 0.900 271 D CB 0.199 41.041 40.800 0.071 0.000 1.059 271 D HN 0.418 nan 8.370 nan 0.000 0.498 272 L N -0.021 121.191 121.223 -0.017 0.000 2.513 272 L HA 0.343 4.688 4.340 0.008 0.000 0.261 272 L C -0.314 176.536 176.870 -0.034 0.000 0.945 272 L CA -1.050 53.773 54.840 -0.028 0.000 0.848 272 L CB 2.739 44.775 42.059 -0.038 0.000 1.334 272 L HN -0.251 nan 8.230 nan 0.000 0.407 273 V N 3.217 123.114 119.914 -0.029 0.000 2.686 273 V HA 0.379 4.504 4.120 0.008 0.000 0.295 273 V C -0.028 176.045 176.094 -0.035 0.000 1.055 273 V CA -0.257 62.025 62.300 -0.030 0.000 1.050 273 V CB 1.667 33.475 31.823 -0.024 0.000 0.984 273 V HN 0.437 nan 8.190 nan 0.000 0.482 274 V N 4.826 124.719 119.914 -0.036 0.000 2.709 274 V HA 0.555 4.679 4.120 0.008 0.000 0.308 274 V C -0.378 175.696 176.094 -0.033 0.000 1.062 274 V CA -1.132 61.145 62.300 -0.039 0.000 0.901 274 V CB 2.191 33.986 31.823 -0.046 0.000 1.003 274 V HN 0.730 nan 8.190 nan 0.000 0.425 275 K N 2.606 122.986 120.400 -0.033 0.000 2.221 275 K HA 0.703 5.027 4.320 0.008 0.000 0.258 275 K C -1.198 175.384 176.600 -0.031 0.000 0.944 275 K CA -0.639 55.630 56.287 -0.030 0.000 0.823 275 K CB 2.559 35.042 32.500 -0.028 0.000 1.113 275 K HN 0.432 nan 8.250 nan 0.000 0.431 276 V N 4.244 124.140 119.914 -0.030 0.000 2.350 276 V HA 0.274 4.398 4.120 0.008 0.000 0.285 276 V C -0.333 175.743 176.094 -0.031 0.000 1.014 276 V CA -0.829 61.452 62.300 -0.031 0.000 0.831 276 V CB 1.185 32.989 31.823 -0.033 0.000 1.000 276 V HN 0.481 nan 8.190 nan 0.000 0.433 277 K N 3.167 123.548 120.400 -0.032 0.000 2.358 277 K HA 0.378 4.703 4.320 0.008 0.000 0.260 277 K C -0.201 176.380 176.600 -0.032 0.000 0.956 277 K CA -0.490 55.779 56.287 -0.030 0.000 0.834 277 K CB 1.537 34.020 32.500 -0.029 0.000 1.102 277 K HN 0.686 nan 8.250 nan 0.000 0.431 278 D N 2.015 122.397 120.400 -0.031 0.000 2.837 278 D HA -0.199 4.446 4.640 0.008 0.000 0.230 278 D C 0.820 177.097 176.300 -0.039 0.000 1.152 278 D CA 1.693 55.673 54.000 -0.032 0.000 0.736 278 D CB -0.624 40.159 40.800 -0.028 0.000 1.084 278 D HN 1.069 nan 8.370 nan 0.000 0.429 279 G N -1.811 106.962 108.800 -0.045 0.000 2.267 279 G HA2 -0.365 3.600 3.960 0.008 0.000 0.257 279 G HA3 -0.365 3.600 3.960 0.008 0.000 0.257 279 G C 0.437 175.313 174.900 -0.040 0.000 0.998 279 G CA 0.299 45.365 45.100 -0.056 0.000 0.620 279 G HN 0.606 nan 8.290 nan 0.000 0.529 280 V N 3.834 123.728 119.914 -0.033 0.000 2.353 280 V HA 0.464 4.588 4.120 0.008 0.000 0.264 280 V C -1.533 174.543 176.094 -0.030 0.000 1.049 280 V CA -1.165 61.118 62.300 -0.027 0.000 0.896 280 V CB 1.306 33.105 31.823 -0.039 0.000 1.025 280 V HN 0.295 nan 8.190 nan 0.000 0.475 281 P HA 0.495 nan 4.420 nan 0.000 0.292 281 P C -0.958 176.321 177.300 -0.035 0.000 1.287 281 P CA -0.561 62.524 63.100 -0.026 0.000 0.800 281 P CB 1.264 32.953 31.700 -0.018 0.000 0.945 282 R N 2.637 123.112 120.500 -0.042 0.000 2.774 282 R HA 0.574 4.918 4.340 0.008 0.000 0.272 282 R C -0.202 176.072 176.300 -0.043 0.000 1.000 282 R CA -1.139 54.932 56.100 -0.048 0.000 0.906 282 R CB 0.908 31.174 30.300 -0.057 0.000 1.227 282 R HN 0.262 nan 8.270 nan 0.000 0.468 283 L N 1.145 122.343 121.223 -0.042 0.000 2.468 283 L HA 0.078 4.423 4.340 0.008 0.000 0.253 283 L C 1.568 178.419 176.870 -0.033 0.000 1.237 283 L CA 0.044 54.861 54.840 -0.037 0.000 0.823 283 L CB 0.342 42.381 42.059 -0.033 0.000 1.124 283 L HN 0.736 nan 8.230 nan 0.000 0.504 284 E N 0.380 120.563 120.200 -0.029 0.000 2.110 284 E HA -0.231 4.123 4.350 0.008 0.000 0.193 284 E C 1.267 177.852 176.600 -0.025 0.000 0.988 284 E CA 1.378 57.762 56.400 -0.026 0.000 0.804 284 E CB -0.102 29.585 29.700 -0.022 0.000 0.745 284 E HN 0.699 nan 8.360 nan 0.000 0.458 285 D N -0.542 119.843 120.400 -0.024 0.000 2.378 285 D HA -0.059 4.586 4.640 0.008 0.000 0.227 285 D C 1.293 177.576 176.300 -0.028 0.000 1.012 285 D CA 0.980 54.966 54.000 -0.023 0.000 0.905 285 D CB 0.332 41.121 40.800 -0.019 0.000 0.895 285 D HN 0.295 nan 8.370 nan 0.000 0.532 286 G N -0.200 108.579 108.800 -0.034 0.000 2.234 286 G HA2 -0.256 3.708 3.960 0.008 0.000 0.235 286 G HA3 -0.256 3.708 3.960 0.008 0.000 0.235 286 G C 0.494 175.362 174.900 -0.053 0.000 0.997 286 G CA 0.212 45.286 45.100 -0.043 0.000 0.623 286 G HN 0.451 nan 8.290 nan 0.000 0.514 287 T N 2.738 117.264 114.554 -0.046 0.000 2.908 287 T HA 0.406 4.760 4.350 0.008 0.000 0.301 287 T C 1.034 175.694 174.700 -0.066 0.000 1.019 287 T CA 0.029 62.099 62.100 -0.051 0.000 1.152 287 T CB 0.902 69.753 68.868 -0.029 0.000 0.966 287 T HN 0.392 nan 8.240 nan 0.000 0.540 288 L N 2.259 123.421 121.223 -0.101 0.000 2.490 288 L HA 0.280 4.624 4.340 0.008 0.000 0.274 288 L C 0.862 177.706 176.870 -0.045 0.000 1.201 288 L CA -0.268 54.499 54.840 -0.122 0.000 0.869 288 L CB 0.212 42.095 42.059 -0.293 0.000 1.123 288 L HN 0.776 nan 8.230 nan 0.000 0.484 289 A N 3.241 126.047 122.820 -0.023 0.000 3.218 289 A HA 0.630 4.955 4.320 0.008 0.000 0.321 289 A C 0.523 178.101 177.584 -0.010 0.000 1.012 289 A CA 0.193 52.212 52.037 -0.031 0.000 0.948 289 A CB -0.001 18.965 19.000 -0.057 0.000 1.050 289 A HN 1.015 nan 8.150 nan 0.000 0.492 290 G N 0.224 109.068 108.800 0.073 0.000 2.508 290 G HA2 0.260 4.224 3.960 0.008 0.000 0.220 290 G HA3 0.260 4.224 3.960 0.008 0.000 0.220 290 G C 0.130 175.109 174.900 0.132 0.000 1.287 290 G CA 0.137 45.279 45.100 0.071 0.000 0.916 290 G HN 2.318 nan 8.290 nan 0.000 0.574 291 S N -3.023 112.714 115.700 0.061 0.000 2.688 291 S HA 0.800 5.274 4.470 0.008 0.000 0.275 291 S C 0.347 174.960 174.600 0.022 0.000 1.175 291 S CA 0.975 59.212 58.200 0.061 0.000 0.818 291 S CB 1.479 64.671 63.200 -0.013 0.000 1.157 291 S HN 2.444 nan 8.310 nan 0.000 0.482 292 T N -0.951 113.594 114.554 -0.014 0.000 3.252 292 T HA 0.345 4.700 4.350 0.008 0.000 0.286 292 T C -0.012 174.605 174.700 -0.138 0.000 1.013 292 T CA -0.245 61.815 62.100 -0.066 0.000 0.914 292 T CB -0.282 68.519 68.868 -0.110 0.000 1.131 292 T HN 0.589 nan 8.240 nan 0.000 0.529 293 L N 2.964 124.153 121.223 -0.057 0.000 2.477 293 L HA 0.446 4.790 4.340 0.008 0.000 0.272 293 L C -0.764 176.176 176.870 0.117 0.000 1.157 293 L CA -0.620 54.191 54.840 -0.048 0.000 0.889 293 L CB -0.569 41.464 42.059 -0.043 0.000 1.158 293 L HN 0.140 nan 8.230 nan 0.000 0.473 294 F N 5.185 125.155 119.950 0.034 0.000 2.399 294 F HA 0.134 4.665 4.527 0.006 0.000 0.342 294 F C 1.098 176.923 175.800 0.041 0.000 1.106 294 F CA -0.640 57.418 58.000 0.096 0.000 1.196 294 F CB 0.306 39.382 39.000 0.127 0.000 1.163 294 F HN 0.552 nan 8.300 nan 0.000 0.547 295 F N 1.556 121.602 119.950 0.160 0.000 2.091 295 F HA -0.293 4.239 4.527 0.007 0.000 0.299 295 F C 2.630 178.410 175.800 -0.033 0.000 1.103 295 F CA 2.305 60.314 58.000 0.015 0.000 1.228 295 F CB -0.302 38.692 39.000 -0.010 0.000 0.984 295 F HN 0.498 nan 8.300 nan 0.000 0.477 296 S N -0.602 115.247 115.700 0.248 0.000 2.387 296 S HA -0.328 4.147 4.470 0.008 0.000 0.230 296 S C 2.028 176.650 174.600 0.035 0.000 1.035 296 S CA 1.758 60.064 58.200 0.177 0.000 1.014 296 S CB -0.447 62.864 63.200 0.185 0.000 0.836 296 S HN 0.552 nan 8.310 nan 0.000 0.466 297 Q N 0.806 120.633 119.800 0.046 0.000 2.172 297 Q HA 0.226 4.571 4.340 0.008 0.000 0.200 297 Q C 2.070 177.979 176.000 -0.151 0.000 0.964 297 Q CA 1.539 57.325 55.803 -0.029 0.000 0.855 297 Q CB -0.778 27.959 28.738 -0.002 0.000 0.918 297 Q HN 0.560 nan 8.270 nan 0.000 0.444 298 A N -0.555 122.121 122.820 -0.240 0.000 1.883 298 A HA -0.168 4.157 4.320 0.008 0.000 0.217 298 A C 2.231 179.603 177.584 -0.355 0.000 1.186 298 A CA 1.840 53.661 52.037 -0.360 0.000 0.624 298 A CB -0.933 17.684 19.000 -0.638 0.000 0.822 298 A HN 0.261 nan 8.150 nan 0.000 0.444 299 V N 0.159 119.830 119.914 -0.406 0.000 2.343 299 V HA -0.271 3.853 4.120 0.008 0.000 0.247 299 V C 2.465 178.469 176.094 -0.150 0.000 1.051 299 V CA 2.327 64.447 62.300 -0.301 0.000 1.036 299 V CB -0.692 30.925 31.823 -0.344 0.000 0.654 299 V HN 0.536 nan 8.190 nan 0.000 0.451 300 K N 0.047 120.364 120.400 -0.139 0.000 2.026 300 K HA -0.170 4.155 4.320 0.008 0.000 0.208 300 K C 2.111 178.570 176.600 -0.236 0.000 1.048 300 K CA 1.585 57.797 56.287 -0.125 0.000 0.929 300 K CB -0.357 32.090 32.500 -0.088 0.000 0.713 300 K HN 0.412 nan 8.250 nan 0.000 0.439 301 N N 0.970 119.464 118.700 -0.343 0.000 2.043 301 N HA -0.181 4.563 4.740 0.008 0.000 0.193 301 N C 1.653 176.660 175.510 -0.839 0.000 1.037 301 N CA 1.151 53.764 53.050 -0.728 0.000 0.851 301 N CB -0.603 37.464 38.487 -0.700 0.000 1.027 301 N HN 0.090 nan 8.380 nan 0.000 0.422 302 F N 2.227 121.857 119.950 -0.533 0.000 2.091 302 F HA -0.179 4.352 4.527 0.007 0.000 0.299 302 F C 2.614 178.252 175.800 -0.271 0.000 1.103 302 F CA 1.517 59.324 58.000 -0.322 0.000 1.228 302 F CB -0.117 38.741 39.000 -0.236 0.000 0.984 302 F HN -0.029 nan 8.300 nan 0.000 0.477 303 R N 0.708 121.166 120.500 -0.069 0.000 2.105 303 R HA -0.215 4.129 4.340 0.008 0.000 0.239 303 R C 2.420 178.614 176.300 -0.178 0.000 1.135 303 R CA 1.884 57.929 56.100 -0.093 0.000 0.967 303 R CB -0.412 29.867 30.300 -0.034 0.000 0.861 303 R HN 0.328 nan 8.270 nan 0.000 0.442 304 K N -0.187 120.077 120.400 -0.226 0.000 2.076 304 K HA -0.079 4.246 4.320 0.008 0.000 0.204 304 K C 2.004 178.592 176.600 -0.021 0.000 1.051 304 K CA 1.131 57.334 56.287 -0.140 0.000 0.949 304 K CB -0.157 32.245 32.500 -0.163 0.000 0.726 304 K HN 0.198 nan 8.250 nan 0.000 0.443 305 F N 0.790 120.614 119.950 -0.211 0.000 2.134 305 F HA -0.201 4.331 4.527 0.008 0.000 0.299 305 F C 2.624 178.252 175.800 -0.286 0.000 1.097 305 F CA 1.267 59.127 58.000 -0.233 0.000 1.264 305 F CB -0.140 38.699 39.000 -0.267 0.000 1.001 305 F HN 0.286 nan 8.300 nan 0.000 0.479 306 T N -3.605 110.782 114.554 -0.278 0.000 3.023 306 T HA 0.308 4.663 4.350 0.008 0.000 0.249 306 T C 1.644 176.213 174.700 -0.218 0.000 1.050 306 T CA 0.679 62.545 62.100 -0.390 0.000 1.088 306 T CB 0.464 68.662 68.868 -1.116 0.000 0.946 306 T HN 0.396 nan 8.240 nan 0.000 0.480 307 G N 1.488 110.182 108.800 -0.177 0.000 2.160 307 G HA2 -0.294 3.671 3.960 0.008 0.000 0.251 307 G HA3 -0.294 3.671 3.960 0.008 0.000 0.251 307 G C 0.515 175.383 174.900 -0.054 0.000 1.008 307 G CA 0.215 45.273 45.100 -0.071 0.000 0.724 307 G HN 1.338 nan 8.290 nan 0.000 0.514 308 C N 0.283 119.496 119.300 -0.146 0.000 2.633 308 C HA 0.844 5.309 4.460 0.008 0.000 0.345 308 C C 1.559 176.569 174.990 0.033 0.000 1.384 308 C CA 0.036 59.031 59.018 -0.039 0.000 2.418 308 C CB 0.766 28.441 27.740 -0.107 0.000 2.425 308 C HN 1.612 nan 8.230 nan 0.000 0.705 309 S N 0.501 116.248 115.700 0.078 0.000 2.669 309 S HA 0.420 4.895 4.470 0.008 0.000 0.270 309 S C 0.768 175.406 174.600 0.065 0.000 1.225 309 S CA -0.687 57.553 58.200 0.066 0.000 0.991 309 S CB 0.396 63.640 63.200 0.074 0.000 0.987 309 S HN 0.714 nan 8.310 nan 0.000 0.552 310 I N 0.588 121.188 120.570 0.050 0.000 2.614 310 I HA -0.133 4.041 4.170 0.008 0.000 0.258 310 I C 2.288 178.434 176.117 0.048 0.000 1.189 310 I CA 0.953 62.282 61.300 0.049 0.000 1.462 310 I CB -1.000 37.021 38.000 0.034 0.000 1.092 310 I HN 0.706 nan 8.210 nan 0.000 0.442 311 T N 0.447 115.026 114.554 0.042 0.000 2.821 311 T HA -0.144 4.211 4.350 0.008 0.000 0.267 311 T C 1.729 176.465 174.700 0.059 0.000 1.046 311 T CA 1.296 63.418 62.100 0.036 0.000 1.139 311 T CB -0.126 68.764 68.868 0.037 0.000 0.871 311 T HN 0.420 nan 8.240 nan 0.000 0.454 312 E N 0.537 120.789 120.200 0.088 0.000 2.152 312 E HA 0.083 4.438 4.350 0.008 0.000 0.192 312 E C 2.088 178.736 176.600 0.081 0.000 0.983 312 E CA 0.453 56.924 56.400 0.118 0.000 0.818 312 E CB -0.119 29.694 29.700 0.187 0.000 0.758 312 E HN 0.375 nan 8.360 nan 0.000 0.467 313 L N 0.449 121.712 121.223 0.067 0.000 2.201 313 L HA -0.119 4.225 4.340 0.008 0.000 0.212 313 L C 2.396 179.283 176.870 0.028 0.000 1.105 313 L CA 0.639 55.487 54.840 0.013 0.000 0.775 313 L CB -0.249 41.839 42.059 0.048 0.000 0.913 313 L HN 0.171 nan 8.230 nan 0.000 0.440 314 A N -0.042 122.826 122.820 0.080 0.000 1.969 314 A HA -0.176 4.148 4.320 0.008 0.000 0.218 314 A C 2.269 179.937 177.584 0.141 0.000 1.169 314 A CA 1.269 53.381 52.037 0.125 0.000 0.635 314 A CB -0.165 18.887 19.000 0.085 0.000 0.810 314 A HN 0.317 nan 8.150 nan 0.000 0.445 315 K N -0.149 120.323 120.400 0.119 0.000 2.031 315 K HA -0.069 4.256 4.320 0.008 0.000 0.205 315 K C 1.906 178.564 176.600 0.096 0.000 1.049 315 K CA 1.517 57.916 56.287 0.187 0.000 0.939 315 K CB -0.429 32.182 32.500 0.185 0.000 0.717 315 K HN 0.490 nan 8.250 nan 0.000 0.438 316 V N -0.437 119.457 119.914 -0.033 0.000 2.809 316 V HA -0.119 4.005 4.120 0.008 0.000 0.256 316 V C 1.990 178.021 176.094 -0.104 0.000 1.080 316 V CA 1.877 64.078 62.300 -0.165 0.000 1.102 316 V CB -0.282 31.219 31.823 -0.537 0.000 0.705 316 V HN 0.272 nan 8.190 nan 0.000 0.475 317 S N 0.379 116.065 115.700 -0.023 0.000 2.503 317 S HA 0.127 4.601 4.470 0.008 0.000 0.217 317 S C 1.607 176.344 174.600 0.227 0.000 0.999 317 S CA 0.761 59.024 58.200 0.106 0.000 0.914 317 S CB 0.254 63.415 63.200 -0.065 0.000 0.782 317 S HN 1.072 nan 8.310 nan 0.000 0.520 318 S N -0.920 114.896 115.700 0.193 0.000 3.798 318 S HA 0.117 4.591 4.470 0.008 0.000 0.227 318 S C 1.248 175.940 174.600 0.153 0.000 1.126 318 S CA 0.262 58.568 58.200 0.176 0.000 1.030 318 S CB -0.962 62.367 63.200 0.214 0.000 1.189 318 S HN 0.251 nan 8.310 nan 0.000 0.464 319 Y N 3.926 124.263 120.300 0.062 0.000 2.114 319 Y HA -0.075 4.479 4.550 0.008 0.000 0.282 319 Y C 2.073 177.995 175.900 0.037 0.000 1.165 319 Y CA 2.466 60.593 58.100 0.045 0.000 1.148 319 Y CB -0.789 37.697 38.460 0.044 0.000 0.972 319 Y HN 0.351 nan 8.280 nan 0.000 0.504 320 N N -0.274 118.397 118.700 -0.049 0.000 2.104 320 N HA -0.178 4.567 4.740 0.008 0.000 0.190 320 N C 2.001 177.430 175.510 -0.135 0.000 1.024 320 N CA 1.744 54.715 53.050 -0.132 0.000 0.853 320 N CB -0.670 37.810 38.487 -0.012 0.000 1.008 320 N HN 0.341 nan 8.380 nan 0.000 0.424 321 S N 0.301 115.966 115.700 -0.059 0.000 2.368 321 S HA -0.080 4.395 4.470 0.008 0.000 0.224 321 S C 2.340 176.892 174.600 -0.080 0.000 1.029 321 S CA 0.694 58.869 58.200 -0.042 0.000 0.988 321 S CB -0.468 62.737 63.200 0.009 0.000 0.838 321 S HN 0.429 nan 8.310 nan 0.000 0.462 322 C N 1.219 120.462 119.300 -0.095 0.000 2.401 322 C HA -0.042 4.422 4.460 0.008 0.000 0.276 322 C C 2.673 177.568 174.990 -0.159 0.000 1.233 322 C CA 0.550 59.509 59.018 -0.098 0.000 1.753 322 C CB -1.305 26.400 27.740 -0.057 0.000 2.029 322 C HN 0.412 nan 8.230 nan 0.000 0.478 323 V N 0.624 120.365 119.914 -0.290 0.000 2.427 323 V HA -0.194 3.931 4.120 0.008 0.000 0.248 323 V C 2.351 178.360 176.094 -0.142 0.000 1.051 323 V CA 1.900 64.040 62.300 -0.266 0.000 1.048 323 V CB -0.657 30.930 31.823 -0.392 0.000 0.666 323 V HN 0.620 nan 8.190 nan 0.000 0.456 324 E N 0.078 120.207 120.200 -0.118 0.000 2.072 324 E HA -0.137 4.218 4.350 0.008 0.000 0.191 324 E C 1.965 178.527 176.600 -0.063 0.000 0.985 324 E CA 1.050 57.408 56.400 -0.071 0.000 0.801 324 E CB -0.141 29.527 29.700 -0.053 0.000 0.750 324 E HN 0.483 nan 8.360 nan 0.000 0.452 325 L N 0.086 121.268 121.223 -0.067 0.000 2.599 325 L HA 0.118 4.463 4.340 0.008 0.000 0.230 325 L C 1.101 177.940 176.870 -0.052 0.000 1.141 325 L CA 0.221 55.026 54.840 -0.059 0.000 0.877 325 L CB -0.107 41.918 42.059 -0.056 0.000 1.009 325 L HN 0.248 nan 8.230 nan 0.000 0.447 326 G N 0.886 109.654 108.800 -0.055 0.000 2.221 326 G HA2 -0.286 3.678 3.960 0.008 0.000 0.265 326 G HA3 -0.286 3.678 3.960 0.008 0.000 0.265 326 G C 0.204 175.083 174.900 -0.034 0.000 1.041 326 G CA -0.149 44.925 45.100 -0.043 0.000 0.807 326 G HN 0.308 nan 8.290 nan 0.000 0.502 327 L N 0.627 121.828 121.223 -0.036 0.000 2.512 327 L HA 0.239 4.583 4.340 0.008 0.000 0.247 327 L C 0.847 177.717 176.870 0.001 0.000 1.204 327 L CA -0.780 54.050 54.840 -0.018 0.000 1.153 327 L CB 0.358 42.407 42.059 -0.016 0.000 1.415 327 L HN 0.015 nan 8.230 nan 0.000 0.406 328 D N 0.413 120.817 120.400 0.006 0.000 2.311 328 D HA -0.145 4.500 4.640 0.008 0.000 0.212 328 D C 0.495 176.823 176.300 0.047 0.000 0.972 328 D CA 1.257 55.274 54.000 0.029 0.000 0.887 328 D CB 0.278 41.091 40.800 0.021 0.000 0.915 328 D HN 0.442 nan 8.370 nan 0.000 0.497 329 D N -0.179 120.243 120.400 0.036 0.000 2.670 329 D HA 0.190 4.834 4.640 0.008 0.000 0.255 329 D C 0.176 176.502 176.300 0.043 0.000 1.286 329 D CA -0.200 53.823 54.000 0.039 0.000 0.830 329 D CB 0.618 41.432 40.800 0.024 0.000 1.065 329 D HN -0.067 nan 8.370 nan 0.000 0.486 330 R N -1.441 119.094 120.500 0.058 0.000 2.869 330 R HA 0.648 4.993 4.340 0.008 0.000 0.263 330 R C 0.653 177.020 176.300 0.111 0.000 1.066 330 R CA -0.119 56.018 56.100 0.061 0.000 0.960 330 R CB 1.479 31.802 30.300 0.040 0.000 1.221 330 R HN -0.025 nan 8.270 nan 0.000 0.474 331 G N 1.143 110.012 108.800 0.116 0.000 2.179 331 G HA2 -0.238 3.727 3.960 0.008 0.000 0.257 331 G HA3 -0.238 3.727 3.960 0.008 0.000 0.257 331 G C -0.407 174.607 174.900 0.191 0.000 1.010 331 G CA 0.396 45.611 45.100 0.193 0.000 0.736 331 G HN 0.279 nan 8.290 nan 0.000 0.513 332 R N -1.088 119.472 120.500 0.101 0.000 2.799 332 R HA 0.653 4.997 4.340 0.008 0.000 0.270 332 R C -0.510 175.801 176.300 0.019 0.000 1.010 332 R CA -0.990 55.136 56.100 0.043 0.000 0.916 332 R CB 1.168 31.500 30.300 0.053 0.000 1.228 332 R HN 0.188 nan 8.270 nan 0.000 0.469 333 I N 1.478 122.048 120.570 0.000 0.000 2.750 333 I HA 0.443 4.618 4.170 0.008 0.000 0.279 333 I C -0.604 175.530 176.117 0.028 0.000 1.206 333 I CA -0.363 60.936 61.300 -0.001 0.000 1.101 333 I CB 1.380 39.357 38.000 -0.038 0.000 1.431 333 I HN 0.531 nan 8.210 nan 0.000 0.551 334 A N 3.545 126.386 122.820 0.034 0.000 2.539 334 A HA 0.593 4.918 4.320 0.008 0.000 0.296 334 A C -0.583 177.023 177.584 0.037 0.000 1.073 334 A CA -0.634 51.432 52.037 0.047 0.000 0.700 334 A CB 1.299 20.323 19.000 0.041 0.000 1.296 334 A HN 0.495 nan 8.150 nan 0.000 0.405 335 E N 0.090 120.312 120.200 0.037 0.000 2.480 335 E HA 0.333 4.688 4.350 0.008 0.000 0.258 335 E C 1.158 177.771 176.600 0.022 0.000 0.984 335 E CA 1.569 57.985 56.400 0.027 0.000 0.930 335 E CB 0.324 30.038 29.700 0.023 0.000 0.936 335 E HN 1.555 nan 8.360 nan 0.000 0.466 336 G N 2.631 111.442 108.800 0.018 0.000 2.213 336 G HA2 -0.270 3.695 3.960 0.008 0.000 0.226 336 G HA3 -0.270 3.695 3.960 0.008 0.000 0.226 336 G C 0.452 175.363 174.900 0.018 0.000 0.992 336 G CA 0.190 45.300 45.100 0.017 0.000 0.632 336 G HN 0.678 nan 8.290 nan 0.000 0.511 337 T N -0.991 113.576 114.554 0.021 0.000 2.923 337 T HA 0.737 5.092 4.350 0.008 0.000 0.281 337 T C 0.378 175.088 174.700 0.017 0.000 0.995 337 T CA -0.749 61.365 62.100 0.024 0.000 0.985 337 T CB 1.631 70.519 68.868 0.034 0.000 1.114 337 T HN 0.289 nan 8.240 nan 0.000 0.548 338 R N 0.741 121.251 120.500 0.017 0.000 2.537 338 R HA 0.393 4.738 4.340 0.008 0.000 0.280 338 R C 0.409 176.712 176.300 0.006 0.000 1.058 338 R CA -0.202 55.904 56.100 0.010 0.000 1.057 338 R CB -0.034 30.273 30.300 0.012 0.000 0.973 338 R HN 0.876 nan 8.270 nan 0.000 0.438 339 A N 3.530 126.349 122.820 -0.002 0.000 3.077 339 A HA 0.061 4.386 4.320 0.008 0.000 0.255 339 A C -0.576 176.997 177.584 -0.018 0.000 1.728 339 A CA -0.275 51.755 52.037 -0.011 0.000 1.383 339 A CB -0.482 18.509 19.000 -0.016 0.000 1.097 339 A HN 0.432 nan 8.150 nan 0.000 0.634 340 D N 1.205 121.597 120.400 -0.013 0.000 2.412 340 D HA 0.594 5.239 4.640 0.008 0.000 0.224 340 D C -0.298 175.976 176.300 -0.044 0.000 1.093 340 D CA 0.399 54.388 54.000 -0.018 0.000 0.850 340 D CB 1.134 41.937 40.800 0.005 0.000 1.046 340 D HN 0.378 nan 8.370 nan 0.000 0.507 341 L N 0.941 122.122 121.223 -0.070 0.000 2.376 341 L HA 0.671 5.016 4.340 0.008 0.000 0.258 341 L C -0.756 176.023 176.870 -0.152 0.000 1.013 341 L CA -1.285 53.493 54.840 -0.103 0.000 0.822 341 L CB 2.525 44.538 42.059 -0.076 0.000 1.388 341 L HN 0.001 nan 8.230 nan 0.000 0.413 342 V N 2.171 121.957 119.914 -0.213 0.000 2.638 342 V HA 0.577 4.701 4.120 0.008 0.000 0.306 342 V C -1.431 174.566 176.094 -0.162 0.000 1.052 342 V CA -0.535 61.615 62.300 -0.250 0.000 0.885 342 V CB 2.088 33.579 31.823 -0.554 0.000 0.999 342 V HN 0.568 nan 8.190 nan 0.000 0.424 343 L N 7.241 128.411 121.223 -0.088 0.000 2.309 343 L HA 0.805 5.150 4.340 0.008 0.000 0.282 343 L C -1.007 175.855 176.870 -0.014 0.000 1.036 343 L CA 0.196 55.008 54.840 -0.047 0.000 0.806 343 L CB 1.438 43.478 42.059 -0.031 0.000 1.220 343 L HN 0.695 nan 8.230 nan 0.000 0.429 344 L N 2.544 123.768 121.223 0.002 0.000 2.327 344 L HA 0.611 4.956 4.340 0.008 0.000 0.258 344 L C -0.712 176.177 176.870 0.032 0.000 1.024 344 L CA -0.818 54.044 54.840 0.035 0.000 0.825 344 L CB 1.625 43.722 42.059 0.064 0.000 1.386 344 L HN 0.656 nan 8.230 nan 0.000 0.417 345 D N -1.193 119.232 120.400 0.041 0.000 2.411 345 D HA 0.120 4.765 4.640 0.008 0.000 0.251 345 D C 0.772 177.092 176.300 0.033 0.000 1.201 345 D CA -0.366 53.653 54.000 0.032 0.000 0.996 345 D CB 0.439 41.259 40.800 0.033 0.000 1.101 345 D HN 0.753 nan 8.370 nan 0.000 0.504 346 E N -0.836 119.380 120.200 0.026 0.000 2.265 346 E HA -0.228 4.127 4.350 0.008 0.000 0.196 346 E C 0.369 176.986 176.600 0.028 0.000 0.996 346 E CA 0.967 57.382 56.400 0.024 0.000 0.832 346 E CB -0.310 29.401 29.700 0.019 0.000 0.756 346 E HN 0.375 nan 8.360 nan 0.000 0.491 347 D N 0.376 120.794 120.400 0.030 0.000 2.328 347 D HA 0.039 4.683 4.640 0.008 0.000 0.226 347 D C 0.089 176.413 176.300 0.039 0.000 1.066 347 D CA 0.148 54.166 54.000 0.029 0.000 0.861 347 D CB 0.451 41.267 40.800 0.027 0.000 0.912 347 D HN 0.077 nan 8.370 nan 0.000 0.521 348 L N 0.514 121.769 121.223 0.054 0.000 3.938 348 L HA -0.217 4.128 4.340 0.008 0.000 0.405 348 L C -0.369 176.561 176.870 0.100 0.000 1.202 348 L CA 0.235 55.125 54.840 0.084 0.000 0.920 348 L CB -2.056 40.051 42.059 0.080 0.000 2.054 348 L HN 0.070 nan 8.230 nan 0.000 0.815 349 N N -0.321 118.429 118.700 0.083 0.000 2.472 349 N HA 0.428 5.172 4.740 0.008 0.000 0.277 349 N C 0.191 175.763 175.510 0.103 0.000 1.081 349 N CA -0.320 52.786 53.050 0.093 0.000 0.973 349 N CB 1.625 40.159 38.487 0.079 0.000 1.105 349 N HN -0.002 nan 8.380 nan 0.000 0.470 350 V N 2.487 122.472 119.914 0.118 0.000 2.585 350 V HA 0.112 4.237 4.120 0.008 0.000 0.296 350 V C 0.857 177.061 176.094 0.183 0.000 1.035 350 V CA -0.142 62.230 62.300 0.120 0.000 1.084 350 V CB 0.964 32.828 31.823 0.068 0.000 0.953 350 V HN 0.427 nan 8.190 nan 0.000 0.483 354 I N 2.352 122.873 120.570 -0.082 0.000 2.466 354 I HA 0.572 4.747 4.170 0.008 0.000 0.289 354 I C -0.571 175.491 176.117 -0.091 0.000 1.026 354 I CA -0.897 60.344 61.300 -0.098 0.000 1.078 354 I CB 1.858 39.814 38.000 -0.072 0.000 1.249 354 I HN 0.123 nan 8.210 nan 0.000 0.429 355 K N 5.647 125.976 120.400 -0.118 0.000 2.413 355 K HA 0.264 4.589 4.320 0.008 0.000 0.257 355 K C -0.568 176.003 176.600 -0.047 0.000 0.946 355 K CA -0.420 55.832 56.287 -0.058 0.000 0.823 355 K CB 1.267 33.717 32.500 -0.083 0.000 1.109 355 K HN 0.502 nan 8.250 nan 0.000 0.427 356 E N 2.105 122.293 120.200 -0.019 0.000 2.273 356 E HA -0.214 4.140 4.350 0.008 0.000 0.177 356 E C 0.534 177.114 176.600 -0.032 0.000 1.511 356 E CA 1.185 57.574 56.400 -0.019 0.000 0.675 356 E CB -1.391 28.301 29.700 -0.012 0.000 1.094 356 E HN 1.083 nan 8.360 nan 0.000 0.348 357 G N 0.705 109.485 108.800 -0.033 0.000 2.249 357 G HA2 -0.355 3.610 3.960 0.008 0.000 0.273 357 G HA3 -0.355 3.610 3.960 0.008 0.000 0.273 357 G C 0.146 175.018 174.900 -0.048 0.000 0.995 357 G CA 1.309 46.387 45.100 -0.036 0.000 0.671 357 G HN 0.358 nan 8.290 nan 0.000 0.539 358 E N -0.063 120.099 120.200 -0.063 0.000 2.166 358 E HA 0.458 4.812 4.350 0.008 0.000 0.275 358 E C 0.289 176.825 176.600 -0.108 0.000 0.941 358 E CA -0.806 55.548 56.400 -0.077 0.000 0.784 358 E CB 2.048 31.702 29.700 -0.076 0.000 1.115 358 E HN 0.073 nan 8.360 nan 0.000 0.399 359 V N 3.376 123.232 119.914 -0.097 0.000 2.450 359 V HA -0.030 4.095 4.120 0.008 0.000 0.281 359 V C 1.334 177.343 176.094 -0.142 0.000 1.019 359 V CA 0.120 62.356 62.300 -0.108 0.000 1.062 359 V CB 0.281 32.050 31.823 -0.090 0.000 0.979 359 V HN 0.587 nan 8.190 nan 0.000 0.477 360 V N 2.129 121.924 119.914 -0.198 0.000 3.528 360 V HA 0.535 4.660 4.120 0.008 0.000 0.294 360 V C -0.116 175.939 176.094 -0.065 0.000 1.404 360 V CA -0.034 62.100 62.300 -0.277 0.000 1.065 360 V CB -0.325 31.024 31.823 -0.791 0.000 0.904 360 V HN 0.590 nan 8.190 nan 0.000 0.435 361 F N 0.790 120.639 119.950 -0.168 0.000 2.669 361 F HA 0.747 5.278 4.527 0.006 0.000 0.315 361 F C -1.102 174.652 175.800 -0.077 0.000 1.109 361 F CA -0.971 56.974 58.000 -0.093 0.000 1.028 361 F CB 1.438 40.400 39.000 -0.064 0.000 1.287 361 F HN -0.042 nan 8.300 nan 0.000 0.452 362 R N 3.012 122.827 120.500 -1.140 0.000 2.604 362 R HA 0.611 4.956 4.340 0.008 0.000 0.281 362 R C -1.057 174.549 176.300 -1.157 0.000 1.020 362 R CA -1.003 54.612 56.100 -0.809 0.000 0.899 362 R CB 2.259 32.318 30.300 -0.401 0.000 1.205 362 R HN 0.698 nan 8.270 nan 0.000 0.450 363 S N 0.678 115.965 115.700 -0.688 0.000 2.632 363 S HA 0.925 5.400 4.470 0.008 0.000 0.271 363 S C 0.281 174.771 174.600 -0.184 0.000 1.260 363 S CA -0.468 57.526 58.200 -0.344 0.000 1.010 363 S CB 1.735 64.949 63.200 0.023 0.000 0.965 363 S HN 0.911 nan 8.310 nan 0.000 0.534 364 R N 0.000 120.446 120.500 -0.090 0.000 2.786 364 R HA 0.000 4.345 4.340 0.008 0.000 0.208 364 R CA 0.000 nan 56.100 nan 0.000 0.921 364 R CB 0.000 nan 30.300 nan 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535