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 1fz7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.478 120.081 119.600 0.004 0.000 2.159 3 M HA 0.100 4.580 4.480 -0.000 0.000 0.263 3 M C 1.053 177.356 176.300 0.005 0.000 1.063 3 M CA 1.730 57.033 55.300 0.005 0.000 1.110 3 M CB -0.435 32.167 32.600 0.004 0.000 1.374 3 M HN 0.752 nan 8.290 nan 0.000 0.411 4 L N -0.374 120.852 121.223 0.005 0.000 2.416 4 L HA 0.261 4.601 4.340 -0.000 0.000 0.216 4 L C 1.055 177.928 176.870 0.005 0.000 1.098 4 L CA 0.252 55.096 54.840 0.005 0.000 0.840 4 L CB -0.372 41.690 42.059 0.005 0.000 0.981 4 L HN 0.608 nan 8.230 nan 0.000 0.462 5 G N 0.478 109.281 108.800 0.005 0.000 2.795 5 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.664 5 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.664 5 G C 0.066 174.969 174.900 0.005 0.000 1.381 5 G CA -0.119 44.984 45.100 0.005 0.000 0.853 5 G HN 0.261 nan 8.290 nan 0.000 0.545 6 E N -0.408 119.795 120.200 0.005 0.000 2.251 6 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 6 E C 1.592 178.195 176.600 0.005 0.000 0.964 6 E CA -0.101 56.302 56.400 0.005 0.000 0.868 6 E CB 0.358 30.061 29.700 0.005 0.000 0.828 6 E HN 0.505 nan 8.360 nan 0.000 0.481 7 R N 2.238 122.742 120.500 0.006 0.000 2.370 7 R HA 0.091 4.431 4.340 -0.000 0.000 0.309 7 R C -0.595 175.709 176.300 0.006 0.000 1.059 7 R CA 0.024 56.127 56.100 0.006 0.000 0.981 7 R CB 0.350 30.654 30.300 0.006 0.000 0.972 7 R HN -0.087 nan 8.270 nan 0.000 0.437 8 R N 4.107 124.611 120.500 0.006 0.000 2.297 8 R HA 0.259 4.599 4.340 -0.000 0.000 0.308 8 R C -0.304 176.000 176.300 0.006 0.000 1.029 8 R CA -0.457 55.647 56.100 0.006 0.000 0.929 8 R CB 1.370 31.673 30.300 0.005 0.000 1.046 8 R HN 0.490 nan 8.270 nan 0.000 0.461 9 R N 0.973 121.477 120.500 0.007 0.000 2.393 9 R HA 0.188 4.528 4.340 -0.000 0.000 0.310 9 R C 1.170 177.474 176.300 0.007 0.000 0.968 9 R CA -0.415 55.690 56.100 0.007 0.000 0.867 9 R CB 1.572 31.877 30.300 0.008 0.000 1.124 9 R HN 0.865 nan 8.270 nan 0.000 0.450 10 G N 2.146 110.951 108.800 0.007 0.000 2.470 10 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 10 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 10 G C 1.041 175.946 174.900 0.007 0.000 1.121 10 G CA 0.432 45.536 45.100 0.007 0.000 0.766 10 G HN 0.430 nan 8.290 nan 0.000 0.553 11 L N 1.174 122.402 121.223 0.008 0.000 2.179 11 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 11 L C 2.729 179.604 176.870 0.008 0.000 1.096 11 L CA 2.414 57.259 54.840 0.008 0.000 0.779 11 L CB -0.159 41.905 42.059 0.010 0.000 0.922 11 L HN 0.272 nan 8.230 nan 0.000 0.443 12 T N -5.274 109.285 114.554 0.008 0.000 2.971 12 T HA 0.130 4.480 4.350 -0.000 0.000 0.252 12 T C 0.579 175.282 174.700 0.006 0.000 1.022 12 T CA -0.038 62.067 62.100 0.007 0.000 0.980 12 T CB -0.449 68.424 68.868 0.008 0.000 1.044 12 T HN 0.247 nan 8.240 nan 0.000 0.501 13 D N 3.155 123.559 120.400 0.006 0.000 2.358 13 D HA 0.257 4.896 4.640 -0.000 0.000 0.258 13 D C -1.470 174.833 176.300 0.005 0.000 1.223 13 D CA -1.916 52.088 54.000 0.006 0.000 0.886 13 D CB 1.337 42.140 40.800 0.006 0.000 1.120 13 D HN -0.034 nan 8.370 nan 0.000 0.482 14 P HA -0.251 nan 4.420 nan 0.000 0.216 14 P C 0.973 178.276 177.300 0.004 0.000 1.167 14 P CA 1.201 64.304 63.100 0.005 0.000 0.914 14 P CB 0.158 31.861 31.700 0.004 0.000 0.793 15 E N -1.001 119.202 120.200 0.004 0.000 2.031 15 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 15 E C 1.931 178.534 176.600 0.004 0.000 0.994 15 E CA 1.406 57.809 56.400 0.004 0.000 0.800 15 E CB -0.441 29.262 29.700 0.004 0.000 0.752 15 E HN 0.111 nan 8.360 nan 0.000 0.447 16 M N 0.280 119.883 119.600 0.004 0.000 2.117 16 M HA -0.117 4.362 4.480 -0.000 0.000 0.262 16 M C 2.461 178.764 176.300 0.005 0.000 1.065 16 M CA 1.533 56.836 55.300 0.005 0.000 1.114 16 M CB -0.165 32.438 32.600 0.005 0.000 1.361 16 M HN 0.202 nan 8.290 nan 0.000 0.408 17 A N 0.527 123.350 122.820 0.005 0.000 1.902 17 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 17 A C 2.398 179.985 177.584 0.005 0.000 1.181 17 A CA 1.959 53.999 52.037 0.005 0.000 0.623 17 A CB -0.987 18.017 19.000 0.006 0.000 0.818 17 A HN 0.499 nan 8.150 nan 0.000 0.443 18 A N -0.609 122.213 122.820 0.004 0.000 1.902 18 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 18 A C 2.237 179.823 177.584 0.004 0.000 1.181 18 A CA 1.831 53.870 52.037 0.004 0.000 0.623 18 A CB -0.935 18.068 19.000 0.004 0.000 0.818 18 A HN 0.395 nan 8.150 nan 0.000 0.443 19 V N 0.137 120.053 119.914 0.004 0.000 2.343 19 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 19 V C 2.423 178.520 176.094 0.004 0.000 1.051 19 V CA 2.032 64.334 62.300 0.004 0.000 1.036 19 V CB -0.630 31.195 31.823 0.004 0.000 0.654 19 V HN 0.576 nan 8.190 nan 0.000 0.451 20 I N -0.516 120.057 120.570 0.004 0.000 2.179 20 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 20 I C 2.307 178.426 176.117 0.005 0.000 1.088 20 I CA 1.609 62.912 61.300 0.005 0.000 1.357 20 I CB -0.302 37.702 38.000 0.005 0.000 1.051 20 I HN 0.252 nan 8.210 nan 0.000 0.409 21 L N 0.463 121.689 121.223 0.005 0.000 2.131 21 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 21 L C 2.558 179.430 176.870 0.004 0.000 1.092 21 L CA 1.070 55.912 54.840 0.004 0.000 0.759 21 L CB -0.558 41.503 42.059 0.004 0.000 0.903 21 L HN 0.193 nan 8.230 nan 0.000 0.435 22 K N 1.032 121.434 120.400 0.003 0.000 2.097 22 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 22 K C 1.843 178.445 176.600 0.003 0.000 1.049 22 K CA 1.618 57.907 56.287 0.003 0.000 0.933 22 K CB -0.227 32.275 32.500 0.003 0.000 0.717 22 K HN 0.211 nan 8.250 nan 0.000 0.442 23 A N 0.262 123.084 122.820 0.003 0.000 2.169 23 A HA 0.205 4.525 4.320 -0.000 0.000 0.212 23 A C 0.488 178.073 177.584 0.003 0.000 1.153 23 A CA -0.063 51.975 52.037 0.003 0.000 0.756 23 A CB -0.362 18.640 19.000 0.003 0.000 0.813 23 A HN 0.226 nan 8.150 nan 0.000 0.471 24 L N 1.639 122.864 121.223 0.003 0.000 2.461 24 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 24 L C -1.585 175.286 176.870 0.002 0.000 1.197 24 L CA -1.534 53.307 54.840 0.003 0.000 0.836 24 L CB 0.162 42.224 42.059 0.004 0.000 1.105 24 L HN 0.240 nan 8.230 nan 0.000 0.477 25 P HA 0.147 nan 4.420 nan 0.000 0.276 25 P C -0.126 177.174 177.300 0.001 0.000 1.252 25 P CA -0.529 62.571 63.100 0.001 0.000 0.802 25 P CB 0.973 32.673 31.700 0.000 0.000 1.035 26 E N -0.214 119.986 120.200 0.000 0.000 2.150 26 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 26 E C 0.652 177.252 176.600 -0.000 0.000 0.985 26 E CA 0.920 57.320 56.400 0.000 0.000 0.814 26 E CB 0.047 29.746 29.700 -0.000 0.000 0.752 26 E HN 0.577 nan 8.360 nan 0.000 0.466 27 A N 0.666 123.486 122.820 -0.001 0.000 2.602 27 A HA 0.515 4.835 4.320 -0.000 0.000 0.290 27 A C -2.710 174.872 177.584 -0.002 0.000 1.114 27 A CA -1.371 50.665 52.037 -0.002 0.000 0.683 27 A CB 0.635 19.634 19.000 -0.003 0.000 1.281 27 A HN -0.174 nan 8.150 nan 0.000 0.416 28 P HA 0.201 nan 4.420 nan 0.000 0.265 28 P C 0.371 177.666 177.300 -0.007 0.000 1.187 28 P CA -0.026 63.072 63.100 -0.004 0.000 0.766 28 P CB 0.331 32.028 31.700 -0.005 0.000 0.820 29 L N 0.705 121.924 121.223 -0.007 0.000 2.610 29 L HA 0.085 4.424 4.340 -0.000 0.000 0.232 29 L C 0.657 177.518 176.870 -0.015 0.000 1.149 29 L CA 0.972 55.807 54.840 -0.009 0.000 0.872 29 L CB -0.348 41.707 42.059 -0.006 0.000 0.992 29 L HN 0.443 nan 8.230 nan 0.000 0.447 30 D N -1.581 118.807 120.400 -0.020 0.000 2.836 30 D HA 0.154 4.794 4.640 -0.000 0.000 0.215 30 D C 0.366 176.645 176.300 -0.036 0.000 1.255 30 D CA -0.100 53.880 54.000 -0.033 0.000 0.822 30 D CB 1.985 42.761 40.800 -0.040 0.000 1.656 30 D HN -0.076 nan 8.370 nan 0.000 0.511 31 G N 2.014 110.788 108.800 -0.045 0.000 2.880 31 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.209 31 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.209 31 G C 0.767 175.633 174.900 -0.055 0.000 1.157 31 G CA -0.124 44.951 45.100 -0.041 0.000 0.779 31 G HN 0.348 nan 8.290 nan 0.000 0.539 32 N N 2.135 120.780 118.700 -0.091 0.000 2.605 32 N HA 0.010 4.750 4.740 -0.000 0.000 0.258 32 N C 0.624 176.089 175.510 -0.076 0.000 1.156 32 N CA -0.473 52.497 53.050 -0.133 0.000 1.008 32 N CB 0.078 38.389 38.487 -0.293 0.000 1.354 32 N HN 0.249 nan 8.380 nan 0.000 0.509 33 N N 1.909 120.591 118.700 -0.030 0.000 2.346 33 N HA 0.014 4.754 4.740 -0.000 0.000 0.225 33 N C -0.791 174.737 175.510 0.030 0.000 1.144 33 N CA 0.034 53.086 53.050 0.003 0.000 0.837 33 N CB 0.039 38.529 38.487 0.004 0.000 1.069 33 N HN 0.317 nan 8.380 nan 0.000 0.487 34 K N 0.949 121.381 120.400 0.053 0.000 2.449 34 K HA 0.194 4.514 4.320 -0.000 0.000 0.257 34 K C -0.217 176.489 176.600 0.178 0.000 0.989 34 K CA -0.629 55.714 56.287 0.093 0.000 0.916 34 K CB 1.482 34.036 32.500 0.091 0.000 1.136 34 K HN 0.133 nan 8.250 nan 0.000 0.439 35 M N 1.795 121.458 119.600 0.105 0.000 2.252 35 M HA 0.040 4.520 4.480 -0.000 0.000 0.348 35 M C 0.699 176.996 176.300 -0.005 0.000 1.334 35 M CA 1.633 56.990 55.300 0.094 0.000 1.071 35 M CB -0.061 32.556 32.600 0.028 0.000 1.763 35 M HN 0.974 nan 8.290 nan 0.000 0.452 36 G N 5.504 114.242 108.800 -0.103 0.000 2.137 36 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.237 36 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.237 36 G C 0.052 174.626 174.900 -0.544 0.000 1.002 36 G CA 0.717 45.505 45.100 -0.520 0.000 0.702 36 G HN 1.028 nan 8.290 nan 0.000 0.515 37 Y N -0.513 119.699 120.300 -0.148 0.000 2.384 37 Y HA 0.093 4.643 4.550 -0.000 0.000 0.289 37 Y C 2.088 177.970 175.900 -0.031 0.000 1.152 37 Y CA 1.353 59.424 58.100 -0.048 0.000 1.258 37 Y CB -0.811 37.681 38.460 0.053 0.000 0.979 37 Y HN 0.618 nan 8.280 nan 0.000 0.549 38 F N -0.623 118.934 119.950 -0.654 0.000 2.797 38 F HA 0.415 4.942 4.527 -0.000 0.000 0.302 38 F C 0.072 175.782 175.800 -0.150 0.000 1.130 38 F CA -1.152 56.612 58.000 -0.393 0.000 1.387 38 F CB -0.943 37.704 39.000 -0.588 0.000 1.107 38 F HN -0.182 nan 8.300 nan 0.000 0.577 39 V N 1.702 121.277 119.914 -0.566 0.000 2.530 39 V HA 0.095 4.214 4.120 -0.000 0.000 0.282 39 V C 0.495 176.506 176.094 -0.138 0.000 1.048 39 V CA -0.463 61.658 62.300 -0.299 0.000 0.997 39 V CB 0.994 32.571 31.823 -0.410 0.000 0.987 39 V HN 0.255 nan 8.190 nan 0.000 0.477 40 T N 8.055 122.569 114.554 -0.066 0.000 2.751 40 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 40 T C -2.211 172.428 174.700 -0.101 0.000 0.919 40 T CA -0.522 61.546 62.100 -0.054 0.000 1.136 40 T CB 0.453 69.304 68.868 -0.028 0.000 0.875 40 T HN 0.508 nan 8.240 nan 0.000 0.532 41 P HA 0.249 nan 4.420 nan 0.000 0.271 41 P C 0.665 177.861 177.300 -0.175 0.000 1.216 41 P CA -0.526 62.523 63.100 -0.086 0.000 0.771 41 P CB 0.799 32.496 31.700 -0.005 0.000 0.864 42 R N 3.629 123.912 120.500 -0.361 0.000 2.075 42 R HA 0.031 4.371 4.340 -0.000 0.000 0.226 42 R C 0.317 176.221 176.300 -0.659 0.000 1.114 42 R CA 1.404 57.085 56.100 -0.698 0.000 0.972 42 R CB -0.111 29.350 30.300 -1.398 0.000 0.869 42 R HN 0.504 nan 8.270 nan 0.000 0.437 43 W N 0.309 121.624 121.300 0.026 0.000 2.848 43 W HA 0.319 4.978 4.660 -0.000 0.000 0.396 43 W C 1.323 177.855 176.519 0.022 0.000 1.553 43 W CA -0.952 56.409 57.345 0.027 0.000 1.488 43 W CB -0.032 29.449 29.460 0.034 0.000 1.732 43 W HN -0.092 nan 8.180 nan 0.000 0.681 44 K N 0.372 120.938 120.400 0.276 0.000 2.032 44 K HA -0.180 4.139 4.320 -0.000 0.000 0.218 44 K C 0.735 177.411 176.600 0.127 0.000 1.054 44 K CA 1.620 58.000 56.287 0.154 0.000 0.941 44 K CB -0.127 32.449 32.500 0.126 0.000 0.720 44 K HN 0.195 nan 8.250 nan 0.000 0.449 45 R N 0.134 120.724 120.500 0.150 0.000 2.803 45 R HA 0.274 4.614 4.340 -0.000 0.000 0.276 45 R C -0.983 175.401 176.300 0.140 0.000 0.978 45 R CA -1.058 55.110 56.100 0.114 0.000 0.939 45 R CB 1.299 31.651 30.300 0.087 0.000 1.179 45 R HN -0.053 nan 8.270 nan 0.000 0.472 46 L N 1.747 123.024 121.223 0.090 0.000 2.525 46 L HA 0.059 4.399 4.340 -0.000 0.000 0.278 46 L C 0.070 177.002 176.870 0.104 0.000 1.218 46 L CA 0.907 55.792 54.840 0.075 0.000 0.878 46 L CB 0.687 42.751 42.059 0.008 0.000 1.127 46 L HN 0.789 nan 8.230 nan 0.000 0.492 47 T N 0.176 114.822 114.554 0.153 0.000 2.944 47 T HA 0.292 4.642 4.350 -0.000 0.000 0.284 47 T C 0.791 175.536 174.700 0.075 0.000 1.010 47 T CA -0.322 61.874 62.100 0.160 0.000 1.025 47 T CB 1.117 70.159 68.868 0.290 0.000 1.079 47 T HN 0.749 nan 8.240 nan 0.000 0.516 48 E N -0.206 120.035 120.200 0.069 0.000 2.110 48 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 48 E C 1.536 178.027 176.600 -0.181 0.000 0.988 48 E CA 1.040 57.407 56.400 -0.055 0.000 0.804 48 E CB -0.249 29.465 29.700 0.024 0.000 0.745 48 E HN 0.771 nan 8.360 nan 0.000 0.458 49 Y N 1.588 121.830 120.300 -0.096 0.000 2.097 49 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 49 Y C 1.763 177.610 175.900 -0.089 0.000 1.152 49 Y CA 2.222 60.287 58.100 -0.057 0.000 1.136 49 Y CB -0.312 38.272 38.460 0.206 0.000 0.975 49 Y HN 0.040 nan 8.280 nan 0.000 0.498 50 E N 0.250 120.279 120.200 -0.285 0.000 2.047 50 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 50 E C 2.434 178.816 176.600 -0.363 0.000 0.987 50 E CA 1.065 57.211 56.400 -0.424 0.000 0.799 50 E CB -0.407 29.185 29.700 -0.180 0.000 0.752 50 E HN 0.580 nan 8.360 nan 0.000 0.449 51 A N 1.148 123.809 122.820 -0.265 0.000 1.908 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 51 A C 2.154 179.572 177.584 -0.277 0.000 1.181 51 A CA 1.217 53.100 52.037 -0.256 0.000 0.627 51 A CB -0.630 18.258 19.000 -0.186 0.000 0.818 51 A HN 0.152 nan 8.150 nan 0.000 0.445 52 L N -1.089 119.925 121.223 -0.347 0.000 2.395 52 L HA -0.043 4.297 4.340 -0.000 0.000 0.218 52 L C 2.221 178.927 176.870 -0.273 0.000 1.130 52 L CA 1.291 55.922 54.840 -0.349 0.000 0.826 52 L CB -0.310 41.397 42.059 -0.587 0.000 0.941 52 L HN 0.369 nan 8.230 nan 0.000 0.451 53 T N -1.715 112.647 114.554 -0.321 0.000 3.087 53 T HA 0.115 4.465 4.350 -0.000 0.000 0.237 53 T C 0.758 175.302 174.700 -0.260 0.000 0.990 53 T CA -0.160 61.773 62.100 -0.278 0.000 1.160 53 T CB 0.238 68.882 68.868 -0.374 0.000 0.923 53 T HN -0.148 nan 8.240 nan 0.000 0.442 54 V N 3.400 123.098 119.914 -0.360 0.000 2.557 54 V HA 0.024 4.144 4.120 -0.000 0.000 0.301 54 V C 0.288 176.147 176.094 -0.392 0.000 1.026 54 V CA 0.377 62.407 62.300 -0.451 0.000 1.137 54 V CB -1.128 30.318 31.823 -0.628 0.000 0.917 54 V HN 0.662 nan 8.190 nan 0.000 0.484 55 Y N 1.291 121.449 120.300 -0.236 0.000 4.912 55 Y HA -0.295 4.255 4.550 -0.000 0.000 0.252 55 Y C 1.683 177.522 175.900 -0.102 0.000 0.965 55 Y CA 0.596 58.508 58.100 -0.314 0.000 1.978 55 Y CB -2.216 36.072 38.460 -0.286 0.000 1.477 55 Y HN 0.674 nan 8.280 nan 0.000 0.606 56 A N -0.024 122.821 122.820 0.041 0.000 1.972 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 56 A C 1.384 179.001 177.584 0.055 0.000 1.169 56 A CA 1.340 53.392 52.037 0.026 0.000 0.635 56 A CB -0.222 18.762 19.000 -0.026 0.000 0.810 56 A HN 0.535 nan 8.150 nan 0.000 0.446 57 Q N 0.983 120.832 119.800 0.082 0.000 2.296 57 Q HA 0.172 4.512 4.340 -0.000 0.000 0.263 57 Q C -2.139 173.964 176.000 0.172 0.000 1.026 57 Q CA -1.950 53.873 55.803 0.033 0.000 0.912 57 Q CB 0.803 29.448 28.738 -0.156 0.000 1.198 57 Q HN 0.244 nan 8.270 nan 0.000 0.407 58 P HA -0.002 nan 4.420 nan 0.000 0.249 58 P C -0.972 176.472 177.300 0.240 0.000 1.686 58 P CA -0.054 63.178 63.100 0.219 0.000 0.873 58 P CB -0.081 31.774 31.700 0.258 0.000 1.828 59 N N 0.993 119.830 118.700 0.229 0.000 2.508 59 N HA 0.259 4.998 4.740 -0.000 0.000 0.264 59 N C 0.580 175.993 175.510 -0.162 0.000 1.216 59 N CA 0.027 53.122 53.050 0.074 0.000 0.943 59 N CB 0.678 39.253 38.487 0.147 0.000 1.113 59 N HN 0.195 nan 8.380 nan 0.000 0.447 60 A N 0.675 123.199 122.820 -0.494 0.000 2.257 60 A HA 0.199 4.519 4.320 -0.000 0.000 0.289 60 A C 0.882 178.295 177.584 -0.285 0.000 1.095 60 A CA -0.460 51.338 52.037 -0.399 0.000 0.836 60 A CB 0.209 18.927 19.000 -0.469 0.000 1.111 60 A HN 0.747 nan 8.150 nan 0.000 0.497 61 D N -0.177 120.197 120.400 -0.043 0.000 2.311 61 D HA -0.212 4.427 4.640 -0.000 0.000 0.212 61 D C 1.331 177.705 176.300 0.123 0.000 0.972 61 D CA 1.516 55.555 54.000 0.064 0.000 0.887 61 D CB -0.451 40.424 40.800 0.124 0.000 0.915 61 D HN 0.799 nan 8.370 nan 0.000 0.497 62 W N 0.591 121.942 121.300 0.085 0.000 2.961 62 W HA 0.270 4.929 4.660 -0.000 0.000 0.240 62 W C -0.124 176.484 176.519 0.148 0.000 1.305 62 W CA -0.587 56.817 57.345 0.098 0.000 1.465 62 W CB -0.618 28.882 29.460 0.068 0.000 1.135 62 W HN -0.107 nan 8.180 nan 0.000 0.688 63 I N 2.053 122.560 120.570 -0.106 0.000 2.390 63 I HA 0.338 4.508 4.170 -0.000 0.000 0.283 63 I C 0.716 176.943 176.117 0.183 0.000 1.016 63 I CA -1.076 60.236 61.300 0.020 0.000 1.151 63 I CB 1.152 39.047 38.000 -0.175 0.000 1.293 63 I HN -0.162 nan 8.210 nan 0.000 0.458 64 A N 4.912 127.899 122.820 0.278 0.000 2.568 64 A HA 0.196 4.516 4.320 -0.000 0.000 0.273 64 A C 1.430 179.185 177.584 0.285 0.000 0.978 64 A CA 1.332 53.504 52.037 0.225 0.000 0.946 64 A CB -0.730 18.311 19.000 0.069 0.000 0.842 64 A HN 1.346 nan 8.150 nan 0.000 0.484 65 G N 1.734 110.704 108.800 0.282 0.000 2.213 65 G HA2 0.044 4.004 3.960 -0.000 0.000 0.236 65 G HA3 0.044 4.004 3.960 -0.000 0.000 0.236 65 G C 1.067 176.266 174.900 0.499 0.000 0.991 65 G CA 0.375 45.732 45.100 0.428 0.000 0.629 65 G HN 2.194 nan 8.290 nan 0.000 0.517 66 G N -0.337 108.707 108.800 0.408 0.000 2.491 66 G HA2 0.509 4.469 3.960 -0.000 0.000 0.242 66 G HA3 0.509 4.469 3.960 -0.000 0.000 0.242 66 G C 0.999 175.923 174.900 0.040 0.000 1.266 66 G CA -0.062 45.199 45.100 0.269 0.000 0.844 66 G HN 0.604 nan 8.290 nan 0.000 0.571 67 L N 0.600 121.763 121.223 -0.100 0.000 2.590 67 L HA 0.198 4.537 4.340 -0.000 0.000 0.227 67 L C 0.988 177.796 176.870 -0.104 0.000 1.099 67 L CA -0.208 54.525 54.840 -0.179 0.000 0.872 67 L CB 0.010 41.820 42.059 -0.415 0.000 1.088 67 L HN 0.420 nan 8.230 nan 0.000 0.479 68 D N 0.143 120.482 120.400 -0.101 0.000 2.447 68 D HA 0.144 4.783 4.640 -0.000 0.000 0.265 68 D C -0.793 175.509 176.300 0.004 0.000 1.250 68 D CA -0.240 53.688 54.000 -0.121 0.000 1.046 68 D CB 1.159 41.818 40.800 -0.236 0.000 1.095 68 D HN 0.013 nan 8.370 nan 0.000 0.555 69 W N -1.057 120.204 121.300 -0.063 0.000 3.031 69 W HA 0.519 5.179 4.660 -0.000 0.000 0.337 69 W C -0.183 176.344 176.519 0.014 0.000 1.187 69 W CA -0.828 56.514 57.345 -0.004 0.000 1.166 69 W CB 0.151 29.608 29.460 -0.004 0.000 1.437 69 W HN 0.765 nan 8.180 nan 0.000 0.551 70 G N 1.517 110.575 108.800 0.431 0.000 2.781 70 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.683 70 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.683 70 G C -0.901 174.092 174.900 0.156 0.000 1.390 70 G CA -0.224 45.035 45.100 0.265 0.000 0.850 70 G HN 0.811 nan 8.290 nan 0.000 0.557 71 D N -0.732 119.705 120.400 0.061 0.000 2.398 71 D HA 0.433 5.072 4.640 -0.000 0.000 0.247 71 D C 0.685 176.966 176.300 -0.032 0.000 1.227 71 D CA -0.283 53.733 54.000 0.028 0.000 0.980 71 D CB 0.359 41.160 40.800 0.002 0.000 1.106 71 D HN 0.419 nan 8.370 nan 0.000 0.493 72 W N -0.485 120.962 121.300 0.244 0.000 2.126 72 W HA 0.091 4.750 4.660 -0.000 0.000 0.346 72 W C 2.056 178.601 176.519 0.043 0.000 1.279 72 W CA -0.176 57.246 57.345 0.129 0.000 1.259 72 W CB 0.405 29.945 29.460 0.133 0.000 1.133 72 W HN 0.383 nan 8.180 nan 0.000 0.592 73 T N -1.881 112.832 114.554 0.266 0.000 2.942 73 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 73 T C 0.435 175.183 174.700 0.080 0.000 1.062 73 T CA 0.695 62.865 62.100 0.116 0.000 1.139 73 T CB 0.059 68.966 68.868 0.066 0.000 0.883 73 T HN 0.474 nan 8.240 nan 0.000 0.468 74 Q N 0.297 120.142 119.800 0.075 0.000 2.263 74 Q HA 0.446 4.786 4.340 -0.000 0.000 0.266 74 Q C -1.524 174.455 176.000 -0.034 0.000 1.002 74 Q CA -0.776 55.020 55.803 -0.011 0.000 0.790 74 Q CB 1.666 30.357 28.738 -0.079 0.000 1.272 74 Q HN 0.287 nan 8.270 nan 0.000 0.435 75 K N 1.943 122.338 120.400 -0.008 0.000 2.288 75 K HA 0.474 4.794 4.320 -0.000 0.000 0.234 75 K C -0.625 175.962 176.600 -0.020 0.000 1.037 75 K CA -0.756 55.554 56.287 0.037 0.000 0.914 75 K CB 0.857 33.452 32.500 0.159 0.000 1.197 75 K HN 0.317 nan 8.250 nan 0.000 0.471 76 F N 1.164 121.076 119.950 -0.062 0.000 2.444 76 F HA 0.061 4.588 4.527 -0.000 0.000 0.331 76 F C 1.382 177.166 175.800 -0.027 0.000 1.167 76 F CA -0.055 57.925 58.000 -0.035 0.000 1.262 76 F CB 0.230 39.228 39.000 -0.003 0.000 1.196 76 F HN 0.252 nan 8.300 nan 0.000 0.583 77 H N 1.052 120.233 119.070 0.185 0.000 3.034 77 H HA 0.161 4.717 4.556 -0.000 0.000 0.324 77 H C 1.160 176.551 175.328 0.105 0.000 1.015 77 H CA 1.495 57.605 56.048 0.104 0.000 1.429 77 H CB 0.331 30.138 29.762 0.075 0.000 1.429 77 H HN 0.865 nan 8.280 nan 0.000 0.585 78 G N 2.076 110.968 108.800 0.153 0.000 2.279 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.223 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.223 78 G C 0.988 175.933 174.900 0.075 0.000 1.015 78 G CA 0.314 45.474 45.100 0.101 0.000 0.621 78 G HN 1.323 nan 8.290 nan 0.000 0.506 79 G N -0.648 108.210 108.800 0.096 0.000 2.211 79 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.201 79 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.201 79 G C 0.301 175.273 174.900 0.120 0.000 0.997 79 G CA 1.030 46.184 45.100 0.089 0.000 0.652 79 G HN 0.981 nan 8.290 nan 0.000 0.500 80 R N 2.172 122.736 120.500 0.107 0.000 2.537 80 R HA 0.220 4.559 4.340 -0.000 0.000 0.281 80 R C -1.892 174.544 176.300 0.227 0.000 0.988 80 R CA -0.359 55.776 56.100 0.059 0.000 1.077 80 R CB 0.326 30.484 30.300 -0.237 0.000 0.932 80 R HN 0.228 nan 8.270 nan 0.000 0.409 81 P HA 0.026 nan 4.420 nan 0.000 0.274 81 P C -0.016 177.366 177.300 0.137 0.000 1.231 81 P CA -0.151 63.177 63.100 0.380 0.000 0.790 81 P CB 0.956 33.078 31.700 0.703 0.000 0.951 82 S N 0.461 115.950 115.700 -0.352 0.000 2.365 82 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 82 S C 0.468 174.581 174.600 -0.812 0.000 1.039 82 S CA 1.163 58.876 58.200 -0.810 0.000 1.033 82 S CB -0.328 61.904 63.200 -1.613 0.000 0.887 82 S HN 0.561 nan 8.310 nan 0.000 0.447 83 W N -0.235 120.817 121.300 -0.414 0.000 3.032 83 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 83 W C 0.105 176.749 176.519 0.208 0.000 1.154 83 W CA -0.875 56.396 57.345 -0.123 0.000 1.204 83 W CB 1.552 30.899 29.460 -0.188 0.000 1.416 83 W HN 0.193 nan 8.180 nan 0.000 0.521 84 G N 1.162 110.204 108.800 0.403 0.000 2.646 84 G HA2 0.118 4.078 3.960 -0.000 0.000 0.291 84 G HA3 0.118 4.078 3.960 -0.000 0.000 0.291 84 G C 0.103 175.200 174.900 0.328 0.000 1.445 84 G CA -0.632 44.741 45.100 0.455 0.000 0.814 84 G HN 0.347 nan 8.290 nan 0.000 0.495 85 N N 0.243 119.163 118.700 0.366 0.000 2.289 85 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 85 N C 1.914 177.580 175.510 0.260 0.000 1.016 85 N CA 1.436 54.671 53.050 0.309 0.000 0.872 85 N CB 0.115 38.790 38.487 0.314 0.000 0.973 85 N HN 0.875 nan 8.380 nan 0.000 0.433 86 E N 0.735 121.080 120.200 0.242 0.000 2.472 86 E HA -0.101 4.249 4.350 -0.000 0.000 0.200 86 E C 1.009 177.719 176.600 0.185 0.000 1.046 86 E CA 1.122 57.633 56.400 0.185 0.000 0.871 86 E CB -0.469 29.320 29.700 0.149 0.000 0.806 86 E HN 0.321 nan 8.360 nan 0.000 0.533 87 T N -2.372 112.324 114.554 0.237 0.000 3.129 87 T HA 0.052 4.401 4.350 -0.000 0.000 0.251 87 T C 0.552 175.426 174.700 0.290 0.000 1.117 87 T CA 0.386 62.657 62.100 0.284 0.000 1.034 87 T CB 0.578 69.655 68.868 0.348 0.000 0.968 87 T HN 0.086 nan 8.240 nan 0.000 0.526 88 T N 0.014 114.690 114.554 0.204 0.000 2.942 88 T HA 0.291 4.641 4.350 -0.000 0.000 0.327 88 T C -0.058 174.750 174.700 0.181 0.000 1.360 88 T CA -0.610 61.537 62.100 0.078 0.000 1.055 88 T CB 1.899 70.596 68.868 -0.284 0.000 1.261 88 T HN -0.081 nan 8.240 nan 0.000 0.485 89 E N 2.115 122.459 120.200 0.239 0.000 2.285 89 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 89 E C 0.726 177.488 176.600 0.270 0.000 0.997 89 E CA 0.404 56.956 56.400 0.254 0.000 0.845 89 E CB 0.045 29.893 29.700 0.246 0.000 0.782 89 E HN 0.565 nan 8.360 nan 0.000 0.491 90 L N 1.897 123.256 121.223 0.227 0.000 2.439 90 L HA 0.134 4.473 4.340 -0.000 0.000 0.269 90 L C 0.791 177.792 176.870 0.218 0.000 1.179 90 L CA 0.109 55.081 54.840 0.220 0.000 0.828 90 L CB 0.346 42.520 42.059 0.192 0.000 1.106 90 L HN -0.176 nan 8.230 nan 0.000 0.467 91 R N 0.771 121.261 120.500 -0.018 0.000 2.854 91 R HA 0.707 5.046 4.340 -0.000 0.000 0.271 91 R C -0.687 175.192 176.300 -0.702 0.000 0.994 91 R CA -0.611 55.187 56.100 -0.503 0.000 0.945 91 R CB 2.231 31.850 30.300 -1.134 0.000 1.194 91 R HN 0.654 nan 8.270 nan 0.000 0.476 92 T N -1.126 112.944 114.554 -0.807 0.000 2.769 92 T HA 0.213 4.563 4.350 -0.000 0.000 0.306 92 T C 0.362 174.944 174.700 -0.197 0.000 1.400 92 T CA -0.499 61.318 62.100 -0.471 0.000 1.007 92 T CB 1.548 69.896 68.868 -0.867 0.000 1.392 92 T HN 0.109 nan 8.240 nan 0.000 0.500 93 V N 1.147 121.068 119.914 0.013 0.000 2.951 93 V HA 0.262 4.382 4.120 -0.000 0.000 0.255 93 V C 0.377 176.473 176.094 0.003 0.000 1.088 93 V CA 1.283 63.630 62.300 0.078 0.000 1.109 93 V CB -0.070 31.803 31.823 0.083 0.000 0.724 93 V HN 0.801 nan 8.190 nan 0.000 0.471 94 D N -2.472 117.870 120.400 -0.098 0.000 2.591 94 D HA 0.113 4.753 4.640 -0.000 0.000 0.222 94 D C -0.276 175.971 176.300 -0.088 0.000 1.360 94 D CA -0.539 53.463 54.000 0.002 0.000 0.967 94 D CB 0.691 41.551 40.800 0.100 0.000 1.456 94 D HN 0.126 nan 8.370 nan 0.000 0.588 95 W N 2.271 123.558 121.300 -0.021 0.000 2.611 95 W HA 0.050 4.710 4.660 -0.000 0.000 0.251 95 W C 1.401 177.726 176.519 -0.323 0.000 1.265 95 W CA -0.013 57.213 57.345 -0.198 0.000 1.295 95 W CB 0.048 29.302 29.460 -0.344 0.000 1.129 95 W HN 0.384 nan 8.180 nan 0.000 0.630 96 F N -0.067 119.952 119.950 0.114 0.000 2.660 96 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 96 F C 1.754 177.502 175.800 -0.085 0.000 1.103 96 F CA 0.391 58.361 58.000 -0.049 0.000 1.340 96 F CB -0.324 38.537 39.000 -0.231 0.000 1.048 96 F HN -0.216 nan 8.300 nan 0.000 0.551 97 K N -0.582 119.880 120.400 0.104 0.000 2.155 97 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 97 K C 1.061 177.680 176.600 0.032 0.000 1.052 97 K CA 0.328 56.636 56.287 0.033 0.000 0.948 97 K CB -0.234 32.274 32.500 0.014 0.000 0.728 97 K HN 0.297 nan 8.250 nan 0.000 0.448 98 H N 1.650 120.717 119.070 -0.005 0.000 3.016 98 H HA -0.018 4.538 4.556 -0.000 0.000 0.345 98 H C -0.495 174.860 175.328 0.045 0.000 1.066 98 H CA 0.676 56.736 56.048 0.019 0.000 1.390 98 H CB 0.541 30.324 29.762 0.035 0.000 1.344 98 H HN -0.081 nan 8.280 nan 0.000 0.605 99 R N 3.366 123.504 120.500 -0.602 0.000 2.533 99 R HA 0.064 4.404 4.340 -0.000 0.000 0.288 99 R C -1.200 174.908 176.300 -0.321 0.000 1.039 99 R CA -0.883 55.052 56.100 -0.275 0.000 0.909 99 R CB 1.337 31.568 30.300 -0.116 0.000 1.195 99 R HN 0.740 nan 8.270 nan 0.000 0.438 100 D N 3.955 124.290 120.400 -0.107 0.000 2.358 100 D HA 0.123 4.762 4.640 -0.000 0.000 0.258 100 D C -1.495 174.836 176.300 0.051 0.000 1.223 100 D CA -1.848 52.147 54.000 -0.009 0.000 0.886 100 D CB 1.340 42.115 40.800 -0.042 0.000 1.120 100 D HN 0.112 nan 8.370 nan 0.000 0.482 101 P HA -0.060 nan 4.420 nan 0.000 0.221 101 P C 1.094 178.377 177.300 -0.028 0.000 1.145 101 P CA 0.846 64.042 63.100 0.161 0.000 0.795 101 P CB 0.194 31.988 31.700 0.157 0.000 0.775 102 L N -1.722 119.471 121.223 -0.050 0.000 2.592 102 L HA 0.170 4.510 4.340 -0.000 0.000 0.227 102 L C 0.487 177.229 176.870 -0.213 0.000 1.127 102 L CA -0.017 54.764 54.840 -0.100 0.000 0.884 102 L CB -0.490 41.558 42.059 -0.017 0.000 1.065 102 L HN -0.112 nan 8.230 nan 0.000 0.457 103 R N 0.818 121.072 120.500 -0.410 0.000 3.333 103 R HA -0.181 4.158 4.340 -0.000 0.000 0.256 103 R C -0.339 175.649 176.300 -0.519 0.000 1.010 103 R CA 0.376 55.961 56.100 -0.858 0.000 0.680 103 R CB -1.785 28.275 30.300 -0.400 0.000 1.102 103 R HN 0.392 nan 8.270 nan 0.000 0.440 104 R N 1.703 122.018 120.500 -0.307 0.000 2.210 104 R HA 0.191 4.530 4.340 -0.000 0.000 0.338 104 R C 0.551 177.131 176.300 0.466 0.000 1.062 104 R CA -0.302 55.858 56.100 0.100 0.000 0.902 104 R CB 0.530 30.943 30.300 0.189 0.000 1.050 104 R HN 0.290 nan 8.270 nan 0.000 0.461 105 W N 2.259 123.755 121.300 0.327 0.000 2.767 105 W HA 0.250 4.910 4.660 -0.000 0.000 0.375 105 W C 1.141 177.900 176.519 0.400 0.000 1.461 105 W CA -0.919 56.663 57.345 0.395 0.000 1.415 105 W CB -0.355 29.299 29.460 0.323 0.000 1.581 105 W HN 0.505 nan 8.180 nan 0.000 0.672 106 H N 0.845 120.228 119.070 0.522 0.000 2.319 106 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 106 H C 2.087 177.352 175.328 -0.105 0.000 1.097 106 H CA 3.186 59.397 56.048 0.273 0.000 1.285 106 H CB -0.367 29.561 29.762 0.277 0.000 1.368 106 H HN 0.530 nan 8.280 nan 0.000 0.495 107 A N 1.288 123.869 122.820 -0.398 0.000 1.851 107 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 107 A C -0.066 177.186 177.584 -0.553 0.000 1.195 107 A CA 1.765 53.452 52.037 -0.584 0.000 0.622 107 A CB -1.478 16.901 19.000 -1.035 0.000 0.831 107 A HN 0.424 nan 8.150 nan 0.000 0.444 108 P HA -0.155 nan 4.420 nan 0.000 0.217 108 P C 1.406 178.518 177.300 -0.313 0.000 1.150 108 P CA 1.184 64.031 63.100 -0.422 0.000 0.832 108 P CB -0.166 31.303 31.700 -0.386 0.000 0.787 109 Y N 1.210 121.218 120.300 -0.487 0.000 2.114 109 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 109 Y C 2.034 177.625 175.900 -0.515 0.000 1.143 109 Y CA 1.610 59.344 58.100 -0.610 0.000 1.135 109 Y CB -1.048 36.734 38.460 -1.130 0.000 0.980 109 Y HN -0.184 nan 8.280 nan 0.000 0.499 110 V N -0.932 118.658 119.914 -0.540 0.000 2.809 110 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 110 V C 2.213 178.128 176.094 -0.298 0.000 1.080 110 V CA 1.936 63.965 62.300 -0.452 0.000 1.102 110 V CB -0.874 30.775 31.823 -0.290 0.000 0.705 110 V HN 0.367 nan 8.190 nan 0.000 0.475 111 K N 0.673 120.914 120.400 -0.264 0.000 2.001 111 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 111 K C 1.881 178.382 176.600 -0.164 0.000 1.048 111 K CA 2.149 58.331 56.287 -0.174 0.000 0.932 111 K CB -0.296 32.104 32.500 -0.167 0.000 0.715 111 K HN 0.479 nan 8.250 nan 0.000 0.437 112 D N 0.606 120.873 120.400 -0.220 0.000 2.097 112 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 112 D C 1.770 177.962 176.300 -0.180 0.000 0.989 112 D CA 1.191 55.080 54.000 -0.184 0.000 0.827 112 D CB -0.062 40.614 40.800 -0.206 0.000 0.966 112 D HN 0.247 nan 8.370 nan 0.000 0.456 113 K N 0.353 120.565 120.400 -0.314 0.000 2.148 113 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 113 K C 1.932 178.495 176.600 -0.062 0.000 1.050 113 K CA 1.077 57.213 56.287 -0.253 0.000 0.942 113 K CB 0.004 32.222 32.500 -0.470 0.000 0.724 113 K HN 0.050 nan 8.250 nan 0.000 0.446 114 A N 1.269 124.058 122.820 -0.051 0.000 1.930 114 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 114 A C 1.763 179.427 177.584 0.134 0.000 1.175 114 A CA 1.488 53.577 52.037 0.088 0.000 0.627 114 A CB -0.365 18.660 19.000 0.043 0.000 0.815 114 A HN 0.436 nan 8.150 nan 0.000 0.443 115 E N -0.100 120.136 120.200 0.059 0.000 2.077 115 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 115 E C 1.945 178.633 176.600 0.146 0.000 0.989 115 E CA 1.431 57.879 56.400 0.080 0.000 0.800 115 E CB -0.216 29.503 29.700 0.030 0.000 0.746 115 E HN 0.748 nan 8.360 nan 0.000 0.452 116 E N 0.351 120.623 120.200 0.121 0.000 2.110 116 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 116 E C 1.722 178.520 176.600 0.330 0.000 0.988 116 E CA 0.729 57.220 56.400 0.152 0.000 0.804 116 E CB -0.221 29.534 29.700 0.090 0.000 0.745 116 E HN 0.445 nan 8.360 nan 0.000 0.458 117 W N 1.803 123.145 121.300 0.070 0.000 2.355 117 W HA -0.174 4.486 4.660 -0.000 0.000 0.309 117 W C 1.926 178.509 176.519 0.106 0.000 1.206 117 W CA 0.692 58.087 57.345 0.084 0.000 1.284 117 W CB 0.116 29.599 29.460 0.038 0.000 1.145 117 W HN -0.044 nan 8.180 nan 0.000 0.502 118 R N -0.630 119.937 120.500 0.112 0.000 2.090 118 R HA -0.197 4.143 4.340 -0.000 0.000 0.228 118 R C 2.089 178.393 176.300 0.007 0.000 1.110 118 R CA 1.506 57.554 56.100 -0.085 0.000 0.973 118 R CB -1.286 28.995 30.300 -0.031 0.000 0.869 118 R HN 0.339 nan 8.270 nan 0.000 0.440 119 Y N 1.944 122.259 120.300 0.025 0.000 2.181 119 Y HA -0.243 4.306 4.550 -0.000 0.000 0.288 119 Y C 2.360 178.318 175.900 0.097 0.000 1.146 119 Y CA 1.957 60.096 58.100 0.064 0.000 1.164 119 Y CB -0.154 38.366 38.460 0.100 0.000 0.982 119 Y HN -0.046 nan 8.280 nan 0.000 0.515 120 T N 0.004 114.806 114.554 0.413 0.000 2.684 120 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 120 T C 1.702 176.417 174.700 0.026 0.000 1.036 120 T CA 1.616 63.919 62.100 0.338 0.000 1.148 120 T CB -0.515 68.659 68.868 0.509 0.000 0.863 120 T HN 0.541 nan 8.240 nan 0.000 0.436 121 D N 0.545 120.851 120.400 -0.157 0.000 2.117 121 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 121 D C 2.364 178.535 176.300 -0.215 0.000 0.987 121 D CA 1.079 54.907 54.000 -0.287 0.000 0.829 121 D CB 0.005 40.524 40.800 -0.469 0.000 0.961 121 D HN 0.211 nan 8.370 nan 0.000 0.460 122 R N -0.784 119.602 120.500 -0.191 0.000 2.081 122 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 122 R C 2.340 178.509 176.300 -0.218 0.000 1.131 122 R CA 1.221 57.200 56.100 -0.202 0.000 0.960 122 R CB -0.611 29.547 30.300 -0.237 0.000 0.856 122 R HN 0.211 nan 8.270 nan 0.000 0.436 123 F N 0.999 120.715 119.950 -0.391 0.000 2.069 123 F HA -0.209 4.317 4.527 -0.000 0.000 0.298 123 F C 1.593 177.149 175.800 -0.408 0.000 1.113 123 F CA 1.630 59.344 58.000 -0.476 0.000 1.214 123 F CB -0.352 38.141 39.000 -0.845 0.000 0.978 123 F HN -0.052 nan 8.300 nan 0.000 0.474 124 L N -0.071 120.786 121.223 -0.610 0.000 2.083 124 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 124 L C 2.529 179.215 176.870 -0.306 0.000 1.083 124 L CA 1.470 55.864 54.840 -0.744 0.000 0.752 124 L CB -0.885 40.700 42.059 -0.789 0.000 0.899 124 L HN 0.284 nan 8.230 nan 0.000 0.433 125 Q N -0.297 119.374 119.800 -0.214 0.000 2.119 125 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 125 Q C 2.322 178.254 176.000 -0.112 0.000 0.972 125 Q CA 1.406 57.151 55.803 -0.097 0.000 0.847 125 Q CB -0.326 28.349 28.738 -0.106 0.000 0.903 125 Q HN 0.600 nan 8.270 nan 0.000 0.433 126 G N -0.318 108.366 108.800 -0.194 0.000 2.448 126 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 126 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 126 G C 1.137 175.921 174.900 -0.195 0.000 1.135 126 G CA 0.279 45.271 45.100 -0.180 0.000 0.784 126 G HN 0.335 nan 8.290 nan 0.000 0.543 127 Y N 2.607 122.643 120.300 -0.440 0.000 2.184 127 Y HA -0.154 4.395 4.550 -0.000 0.000 0.290 127 Y C 3.126 178.953 175.900 -0.123 0.000 1.129 127 Y CA 1.984 59.847 58.100 -0.394 0.000 1.144 127 Y CB -0.049 37.983 38.460 -0.712 0.000 0.995 127 Y HN 0.292 nan 8.280 nan 0.000 0.513 128 S N 0.195 116.001 115.700 0.178 0.000 2.371 128 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 128 S C 2.202 176.777 174.600 -0.042 0.000 1.029 128 S CA 0.756 59.027 58.200 0.118 0.000 0.978 128 S CB -1.034 62.295 63.200 0.215 0.000 0.833 128 S HN 0.476 nan 8.310 nan 0.000 0.466 129 A N 1.638 124.426 122.820 -0.052 0.000 1.969 129 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 129 A C 1.876 179.399 177.584 -0.103 0.000 1.169 129 A CA 1.679 53.673 52.037 -0.072 0.000 0.635 129 A CB -0.816 18.143 19.000 -0.068 0.000 0.810 129 A HN 0.504 nan 8.150 nan 0.000 0.445 130 D N -1.323 118.987 120.400 -0.149 0.000 2.340 130 D HA 0.230 4.870 4.640 -0.000 0.000 0.220 130 D C 1.270 177.450 176.300 -0.201 0.000 1.039 130 D CA 0.954 54.854 54.000 -0.167 0.000 0.866 130 D CB -0.237 40.450 40.800 -0.189 0.000 0.913 130 D HN 0.474 nan 8.370 nan 0.000 0.523 131 G N 1.273 109.943 108.800 -0.216 0.000 2.321 131 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.287 131 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.287 131 G C 0.928 175.666 174.900 -0.271 0.000 1.018 131 G CA 0.691 45.668 45.100 -0.206 0.000 0.855 131 G HN 0.444 nan 8.290 nan 0.000 0.507 132 Q N -1.159 118.341 119.800 -0.501 0.000 2.364 132 Q HA 0.040 4.380 4.340 -0.000 0.000 0.207 132 Q C 2.522 178.348 176.000 -0.290 0.000 0.970 132 Q CA 0.967 56.479 55.803 -0.484 0.000 0.888 132 Q CB -0.008 28.268 28.738 -0.771 0.000 0.951 132 Q HN 0.671 nan 8.270 nan 0.000 0.469 133 I N 1.106 121.533 120.570 -0.238 0.000 2.700 133 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 133 I C 1.768 177.905 176.117 0.033 0.000 1.219 133 I CA 1.166 62.491 61.300 0.042 0.000 1.463 133 I CB -0.059 37.980 38.000 0.066 0.000 1.092 133 I HN 0.026 nan 8.210 nan 0.000 0.452 134 R N 0.409 120.895 120.500 -0.023 0.000 2.081 134 R HA -0.056 4.283 4.340 -0.000 0.000 0.235 134 R C 2.070 178.387 176.300 0.029 0.000 1.131 134 R CA 1.405 57.505 56.100 -0.001 0.000 0.960 134 R CB -0.591 29.692 30.300 -0.027 0.000 0.856 134 R HN 0.440 nan 8.270 nan 0.000 0.436 135 A N 0.625 123.461 122.820 0.026 0.000 2.238 135 A HA 0.058 4.377 4.320 -0.000 0.000 0.208 135 A C 0.941 178.581 177.584 0.092 0.000 1.177 135 A CA -0.067 51.996 52.037 0.044 0.000 0.804 135 A CB -0.211 18.802 19.000 0.021 0.000 0.823 135 A HN 0.201 nan 8.150 nan 0.000 0.482 136 M N 1.393 121.076 119.600 0.137 0.000 2.146 136 M HA 0.127 4.607 4.480 -0.000 0.000 0.357 136 M C -0.038 176.401 176.300 0.231 0.000 1.261 136 M CA -0.404 55.022 55.300 0.210 0.000 1.106 136 M CB 0.360 33.122 32.600 0.270 0.000 1.612 136 M HN 0.359 nan 8.290 nan 0.000 0.470 137 N N 6.127 125.000 118.700 0.289 0.000 2.447 137 N HA 0.031 4.771 4.740 -0.000 0.000 0.263 137 N C -2.172 173.543 175.510 0.341 0.000 1.226 137 N CA -0.834 52.409 53.050 0.323 0.000 0.906 137 N CB 1.109 39.876 38.487 0.466 0.000 1.060 137 N HN 0.450 nan 8.380 nan 0.000 0.468 138 P HA -0.101 nan 4.420 nan 0.000 0.215 138 P C 1.119 178.573 177.300 0.257 0.000 1.157 138 P CA 1.618 64.859 63.100 0.235 0.000 0.874 138 P CB 0.181 31.988 31.700 0.178 0.000 0.790 139 T N -1.378 113.340 114.554 0.273 0.000 2.708 139 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 139 T C 1.441 176.351 174.700 0.350 0.000 1.037 139 T CA 1.045 63.313 62.100 0.280 0.000 1.146 139 T CB -1.010 68.036 68.868 0.297 0.000 0.865 139 T HN 0.281 nan 8.240 nan 0.000 0.435 140 W N 2.863 124.257 121.300 0.157 0.000 2.338 140 W HA -0.160 4.500 4.660 -0.000 0.000 0.304 140 W C 2.399 179.075 176.519 0.261 0.000 1.212 140 W CA 1.393 58.790 57.345 0.086 0.000 1.264 140 W CB -0.389 28.904 29.460 -0.279 0.000 1.142 140 W HN 0.179 nan 8.180 nan 0.000 0.512 141 R N 0.564 121.252 120.500 0.313 0.000 2.070 141 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 141 R C 1.727 178.191 176.300 0.274 0.000 1.138 141 R CA 2.264 58.524 56.100 0.267 0.000 0.936 141 R CB -0.734 29.756 30.300 0.316 0.000 0.839 141 R HN 0.010 nan 8.270 nan 0.000 0.429 142 D N -0.533 120.015 120.400 0.246 0.000 2.317 142 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 142 D C 1.358 177.668 176.300 0.015 0.000 0.966 142 D CA 0.813 54.904 54.000 0.150 0.000 0.876 142 D CB 0.278 41.144 40.800 0.109 0.000 0.927 142 D HN 0.491 nan 8.370 nan 0.000 0.519 143 E N -0.753 119.454 120.200 0.012 0.000 2.182 143 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 143 E C 1.476 177.940 176.600 -0.227 0.000 0.933 143 E CA -0.053 56.257 56.400 -0.151 0.000 0.940 143 E CB 0.166 29.752 29.700 -0.191 0.000 0.945 143 E HN 0.009 nan 8.360 nan 0.000 0.477 144 F N 0.839 120.755 119.950 -0.056 0.000 2.293 144 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 144 F C 2.123 177.895 175.800 -0.046 0.000 1.089 144 F CA 0.378 58.326 58.000 -0.087 0.000 1.377 144 F CB 0.100 38.643 39.000 -0.761 0.000 1.051 144 F HN 0.149 nan 8.300 nan 0.000 0.511 145 I N -0.195 120.331 120.570 -0.074 0.000 2.339 145 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 145 I C 2.295 178.553 176.117 0.234 0.000 1.096 145 I CA 1.064 62.428 61.300 0.107 0.000 1.408 145 I CB -1.403 36.648 38.000 0.085 0.000 1.092 145 I HN 0.242 nan 8.210 nan 0.000 0.423 146 N N 1.110 119.926 118.700 0.193 0.000 2.142 146 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 146 N C 2.123 177.623 175.510 -0.016 0.000 1.023 146 N CA 1.216 54.345 53.050 0.131 0.000 0.852 146 N CB 0.432 38.885 38.487 -0.056 0.000 0.998 146 N HN 0.308 nan 8.380 nan 0.000 0.424 147 R N -0.956 119.475 120.500 -0.115 0.000 2.062 147 R HA -0.020 4.319 4.340 -0.000 0.000 0.218 147 R C 1.831 177.998 176.300 -0.222 0.000 1.161 147 R CA 0.645 56.573 56.100 -0.286 0.000 0.994 147 R CB -0.305 29.638 30.300 -0.595 0.000 0.888 147 R HN 0.200 nan 8.270 nan 0.000 0.442 148 Y N -0.906 119.511 120.300 0.196 0.000 2.269 148 Y HA -0.134 4.415 4.550 -0.000 0.000 0.294 148 Y C 2.205 178.440 175.900 0.558 0.000 1.120 148 Y CA 0.983 59.365 58.100 0.471 0.000 1.159 148 Y CB -0.322 38.401 38.460 0.439 0.000 1.024 148 Y HN 0.285 nan 8.280 nan 0.000 0.532 149 W N 0.966 122.363 121.300 0.162 0.000 2.418 149 W HA -0.080 4.580 4.660 -0.000 0.000 0.292 149 W C 1.990 178.459 176.519 -0.082 0.000 1.213 149 W CA 1.129 58.246 57.345 -0.379 0.000 1.283 149 W CB -0.331 28.793 29.460 -0.561 0.000 1.119 149 W HN 0.157 nan 8.180 nan 0.000 0.542 150 G N 0.967 109.761 108.800 -0.010 0.000 2.446 150 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.217 150 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.217 150 G C 1.640 176.475 174.900 -0.108 0.000 1.168 150 G CA 1.625 46.647 45.100 -0.129 0.000 0.771 150 G HN 0.346 nan 8.290 nan 0.000 0.551 151 A N 0.260 123.104 122.820 0.040 0.000 1.940 151 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 151 A C 2.138 179.608 177.584 -0.191 0.000 1.176 151 A CA 1.511 53.597 52.037 0.083 0.000 0.631 151 A CB -0.567 18.532 19.000 0.166 0.000 0.814 151 A HN 0.401 nan 8.150 nan 0.000 0.446 152 F N 1.179 120.859 119.950 -0.450 0.000 2.408 152 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 152 F C 1.766 177.188 175.800 -0.630 0.000 1.090 152 F CA 1.180 58.861 58.000 -0.532 0.000 1.427 152 F CB -0.289 38.478 39.000 -0.389 0.000 1.070 152 F HN 0.296 nan 8.300 nan 0.000 0.549 153 L N -1.376 119.415 121.223 -0.721 0.000 2.083 153 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 153 L C 1.919 178.234 176.870 -0.925 0.000 1.083 153 L CA 1.844 56.176 54.840 -0.846 0.000 0.752 153 L CB -2.034 39.515 42.059 -0.850 0.000 0.899 153 L HN 0.005 nan 8.230 nan 0.000 0.433 154 F N 0.717 120.118 119.950 -0.914 0.000 2.293 154 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 154 F C 2.622 177.706 175.800 -1.193 0.000 1.086 154 F CA 1.511 58.855 58.000 -1.093 0.000 1.375 154 F CB -0.878 37.080 39.000 -1.737 0.000 1.045 154 F HN 0.373 nan 8.300 nan 0.000 0.516 155 N N 0.710 118.667 118.700 -1.238 0.000 2.080 155 N HA -0.174 4.566 4.740 -0.000 0.000 0.189 155 N C 1.732 176.966 175.510 -0.460 0.000 1.036 155 N CA 1.414 54.031 53.050 -0.722 0.000 0.846 155 N CB -0.003 38.137 38.487 -0.578 0.000 1.015 155 N HN 0.206 nan 8.380 nan 0.000 0.423 156 E N 0.034 119.831 120.200 -0.671 0.000 2.153 156 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 156 E C 1.720 178.190 176.600 -0.217 0.000 0.988 156 E CA 0.632 56.793 56.400 -0.397 0.000 0.811 156 E CB -0.581 28.852 29.700 -0.444 0.000 0.746 156 E HN 0.535 nan 8.360 nan 0.000 0.466 157 Y N 1.460 121.524 120.300 -0.394 0.000 2.200 157 Y HA -0.091 4.458 4.550 -0.000 0.000 0.290 157 Y C 2.378 178.161 175.900 -0.195 0.000 1.137 157 Y CA 1.808 59.750 58.100 -0.263 0.000 1.163 157 Y CB -0.629 37.614 38.460 -0.362 0.000 0.988 157 Y HN 0.014 nan 8.280 nan 0.000 0.518 158 G N 0.358 109.024 108.800 -0.222 0.000 2.418 158 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 158 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 158 G C 1.674 176.352 174.900 -0.369 0.000 1.158 158 G CA 1.149 46.080 45.100 -0.282 0.000 0.771 158 G HN 0.452 nan 8.290 nan 0.000 0.545 159 L N -0.433 120.683 121.223 -0.179 0.000 2.141 159 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 159 L C 2.570 179.416 176.870 -0.039 0.000 1.094 159 L CA 0.941 55.723 54.840 -0.096 0.000 0.763 159 L CB -0.487 41.586 42.059 0.023 0.000 0.908 159 L HN 0.300 nan 8.230 nan 0.000 0.437 160 F N 1.623 121.416 119.950 -0.262 0.000 2.075 160 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 160 F C 2.028 177.626 175.800 -0.337 0.000 1.113 160 F CA 1.988 59.822 58.000 -0.277 0.000 1.218 160 F CB -0.715 38.051 39.000 -0.389 0.000 0.984 160 F HN 0.045 nan 8.300 nan 0.000 0.472 161 N N 0.335 118.223 118.700 -1.353 0.000 2.289 161 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 161 N C 1.869 176.726 175.510 -1.088 0.000 1.016 161 N CA 0.989 53.056 53.050 -1.637 0.000 0.872 161 N CB -0.369 36.667 38.487 -2.417 0.000 0.973 161 N HN 0.453 nan 8.380 nan 0.000 0.433 162 A N -0.007 122.367 122.820 -0.743 0.000 2.178 162 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 162 A C 1.105 178.489 177.584 -0.333 0.000 1.157 162 A CA 1.283 53.082 52.037 -0.395 0.000 0.689 162 A CB -0.547 18.254 19.000 -0.332 0.000 0.787 162 A HN 0.385 nan 8.150 nan 0.000 0.465 163 H N -0.630 118.236 119.070 -0.340 0.000 2.553 163 H HA 0.036 4.592 4.556 -0.000 0.000 0.265 163 H C 2.429 177.635 175.328 -0.203 0.000 0.964 163 H CA 0.811 56.751 56.048 -0.181 0.000 1.156 163 H CB 0.127 29.829 29.762 -0.100 0.000 1.411 163 H HN 0.648 nan 8.280 nan 0.000 0.558 164 S N 0.227 115.806 115.700 -0.203 0.000 2.370 164 S HA -0.319 4.151 4.470 -0.000 0.000 0.226 164 S C 2.066 176.618 174.600 -0.080 0.000 1.033 164 S CA 1.633 59.736 58.200 -0.163 0.000 1.011 164 S CB -0.150 62.934 63.200 -0.194 0.000 0.852 164 S HN 0.564 nan 8.310 nan 0.000 0.457 165 Q N 1.217 120.979 119.800 -0.062 0.000 2.172 165 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 165 Q C 2.241 178.232 176.000 -0.014 0.000 0.964 165 Q CA 1.276 57.064 55.803 -0.025 0.000 0.855 165 Q CB -0.785 27.942 28.738 -0.018 0.000 0.918 165 Q HN 0.726 nan 8.270 nan 0.000 0.444 166 G N 0.135 108.941 108.800 0.010 0.000 2.422 166 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 166 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 166 G C 1.408 176.203 174.900 -0.175 0.000 1.140 166 G CA 0.705 45.803 45.100 -0.004 0.000 0.775 166 G HN 0.460 nan 8.290 nan 0.000 0.545 167 A N 0.864 123.620 122.820 -0.106 0.000 1.933 167 A HA -0.023 4.296 4.320 -0.000 0.000 0.218 167 A C 2.321 179.835 177.584 -0.116 0.000 1.175 167 A CA 2.144 54.105 52.037 -0.126 0.000 0.628 167 A CB -0.310 18.644 19.000 -0.077 0.000 0.814 167 A HN 0.347 nan 8.150 nan 0.000 0.444 168 R N -0.194 120.258 120.500 -0.081 0.000 2.100 168 R HA 0.017 4.357 4.340 -0.000 0.000 0.220 168 R C 1.348 177.659 176.300 0.019 0.000 1.091 168 R CA 1.639 57.724 56.100 -0.024 0.000 0.986 168 R CB -0.168 30.119 30.300 -0.022 0.000 0.888 168 R HN 0.423 nan 8.270 nan 0.000 0.444 169 E N 0.461 120.563 120.200 -0.163 0.000 2.452 169 E HA 0.239 4.588 4.350 -0.000 0.000 0.197 169 E C 0.060 176.039 176.600 -1.036 0.000 1.022 169 E CA 0.491 56.703 56.400 -0.314 0.000 0.890 169 E CB 0.253 29.815 29.700 -0.230 0.000 0.918 169 E HN 0.343 nan 8.360 nan 0.000 0.496 170 A N 1.517 123.536 122.820 -1.334 0.000 2.587 170 A HA -0.033 4.287 4.320 -0.000 0.000 0.235 170 A C 0.982 177.682 177.584 -1.474 0.000 1.044 170 A CA 0.285 51.132 52.037 -1.984 0.000 0.754 170 A CB -0.024 18.293 19.000 -1.139 0.000 0.968 170 A HN 0.241 nan 8.150 nan 0.000 0.509 171 L N 2.115 122.487 121.223 -1.418 0.000 2.627 171 L HA 0.140 4.479 4.340 -0.000 0.000 0.232 171 L C 0.754 177.068 176.870 -0.926 0.000 1.150 171 L CA 0.684 54.882 54.840 -1.069 0.000 0.917 171 L CB -0.940 40.373 42.059 -1.244 0.000 1.104 171 L HN 0.872 nan 8.230 nan 0.000 0.445 172 S N -3.602 111.584 115.700 -0.855 0.000 2.595 172 S HA 0.173 4.643 4.470 -0.000 0.000 0.270 172 S C -0.039 174.254 174.600 -0.511 0.000 1.145 172 S CA -0.585 57.140 58.200 -0.791 0.000 0.825 172 S CB 1.293 63.929 63.200 -0.941 0.000 1.107 172 S HN 0.159 nan 8.310 nan 0.000 0.461 173 D N 1.641 121.868 120.400 -0.288 0.000 2.084 173 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 173 D C 2.167 178.347 176.300 -0.200 0.000 0.990 173 D CA 1.696 55.568 54.000 -0.213 0.000 0.826 173 D CB -0.935 39.807 40.800 -0.098 0.000 0.971 173 D HN 0.670 nan 8.370 nan 0.000 0.453 174 V N -0.152 119.688 119.914 -0.123 0.000 2.392 174 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 174 V C 2.415 178.519 176.094 0.016 0.000 1.059 174 V CA 2.336 64.619 62.300 -0.030 0.000 1.051 174 V CB -1.859 29.984 31.823 0.034 0.000 0.658 174 V HN 0.471 nan 8.190 nan 0.000 0.455 175 T N -0.889 113.611 114.554 -0.090 0.000 2.896 175 T HA -0.163 4.186 4.350 -0.000 0.000 0.263 175 T C 2.028 176.511 174.700 -0.361 0.000 1.050 175 T CA 1.332 63.313 62.100 -0.198 0.000 1.140 175 T CB -0.460 68.328 68.868 -0.132 0.000 0.877 175 T HN 0.564 nan 8.240 nan 0.000 0.457 176 R N 0.972 121.231 120.500 -0.402 0.000 2.083 176 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 176 R C 2.279 178.301 176.300 -0.462 0.000 1.137 176 R CA 1.613 57.456 56.100 -0.428 0.000 0.951 176 R CB -0.801 29.256 30.300 -0.406 0.000 0.851 176 R HN 0.322 nan 8.270 nan 0.000 0.434 177 V N 0.448 120.081 119.914 -0.468 0.000 2.295 177 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 177 V C 2.347 177.880 176.094 -0.934 0.000 1.049 177 V CA 2.133 64.008 62.300 -0.708 0.000 1.024 177 V CB -0.450 31.066 31.823 -0.513 0.000 0.648 177 V HN 0.397 nan 8.190 nan 0.000 0.447 178 S N -0.070 115.230 115.700 -0.666 0.000 2.356 178 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 178 S C 1.892 175.594 174.600 -1.497 0.000 1.032 178 S CA 1.544 59.212 58.200 -0.887 0.000 1.005 178 S CB -0.396 62.419 63.200 -0.642 0.000 0.867 178 S HN 0.348 nan 8.310 nan 0.000 0.449 179 L N 1.500 122.023 121.223 -1.167 0.000 2.042 179 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 179 L C 2.550 179.240 176.870 -0.301 0.000 1.076 179 L CA 1.754 56.187 54.840 -0.678 0.000 0.749 179 L CB -1.063 40.833 42.059 -0.272 0.000 0.893 179 L HN 0.305 nan 8.230 nan 0.000 0.432 180 A N -1.235 121.352 122.820 -0.389 0.000 1.902 180 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 180 A C 2.309 179.851 177.584 -0.071 0.000 1.181 180 A CA 1.601 53.499 52.037 -0.232 0.000 0.623 180 A CB -0.933 17.858 19.000 -0.348 0.000 0.818 180 A HN 0.423 nan 8.150 nan 0.000 0.443 181 F N -1.957 117.765 119.950 -0.381 0.000 2.259 181 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 181 F C 2.279 178.075 175.800 -0.008 0.000 1.088 181 F CA 0.031 57.789 58.000 -0.402 0.000 1.358 181 F CB -0.210 38.391 39.000 -0.665 0.000 1.040 181 F HN 0.344 nan 8.300 nan 0.000 0.505 182 W N 0.693 122.036 121.300 0.072 0.000 2.381 182 W HA -0.021 4.639 4.660 -0.000 0.000 0.301 182 W C 2.523 178.975 176.519 -0.111 0.000 1.205 182 W CA 1.028 58.377 57.345 0.007 0.000 1.285 182 W CB -1.772 27.689 29.460 0.003 0.000 1.133 182 W HN -0.038 nan 8.180 nan 0.000 0.521 183 G N -0.560 108.156 108.800 -0.139 0.000 2.402 183 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 183 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 183 G C 1.474 176.478 174.900 0.173 0.000 1.162 183 G CA 0.605 45.467 45.100 -0.395 0.000 0.777 183 G HN 0.116 nan 8.290 nan 0.000 0.539 184 F N 1.750 121.746 119.950 0.077 0.000 2.216 184 F HA 0.005 4.531 4.527 -0.000 0.000 0.300 184 F C 2.101 177.905 175.800 0.008 0.000 1.085 184 F CA 1.340 59.383 58.000 0.072 0.000 1.326 184 F CB 0.007 39.094 39.000 0.145 0.000 1.027 184 F HN 0.081 nan 8.300 nan 0.000 0.497 185 D N -0.317 120.165 120.400 0.136 0.000 2.219 185 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 185 D C 2.217 178.543 176.300 0.042 0.000 0.970 185 D CA 0.754 54.742 54.000 -0.021 0.000 0.851 185 D CB -0.057 40.723 40.800 -0.033 0.000 0.943 185 D HN 0.100 nan 8.370 nan 0.000 0.488 186 K N 0.399 120.832 120.400 0.055 0.000 2.062 186 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 186 K C 2.039 178.565 176.600 -0.124 0.000 1.051 186 K CA 0.217 56.528 56.287 0.039 0.000 0.941 186 K CB -0.443 32.116 32.500 0.098 0.000 0.719 186 K HN 0.191 nan 8.250 nan 0.000 0.440 187 I N 2.244 122.627 120.570 -0.312 0.000 2.394 187 I HA -0.232 3.937 4.170 -0.000 0.000 0.251 187 I C 1.839 177.664 176.117 -0.486 0.000 1.136 187 I CA 1.432 62.365 61.300 -0.612 0.000 1.425 187 I CB -0.387 36.836 38.000 -1.294 0.000 1.079 187 I HN 0.099 nan 8.210 nan 0.000 0.425 188 D N 0.536 120.671 120.400 -0.442 0.000 2.104 188 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 188 D C 2.200 178.398 176.300 -0.171 0.000 0.994 188 D CA 1.827 55.626 54.000 -0.335 0.000 0.830 188 D CB -0.230 40.424 40.800 -0.243 0.000 0.959 188 D HN 0.467 nan 8.370 nan 0.000 0.452 189 I N 0.594 121.126 120.570 -0.063 0.000 2.208 189 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 189 I C 2.548 178.550 176.117 -0.192 0.000 1.097 189 I CA 1.133 62.410 61.300 -0.039 0.000 1.363 189 I CB -0.351 37.677 38.000 0.047 0.000 1.051 189 I HN 0.011 nan 8.210 nan 0.000 0.413 190 A N 0.252 122.906 122.820 -0.277 0.000 1.933 190 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 190 A C 2.237 179.581 177.584 -0.400 0.000 1.175 190 A CA 1.596 53.395 52.037 -0.398 0.000 0.628 190 A CB -0.567 18.201 19.000 -0.386 0.000 0.814 190 A HN 0.509 nan 8.150 nan 0.000 0.444 191 Q N -1.331 118.261 119.800 -0.347 0.000 2.297 191 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 191 Q C 1.852 177.685 176.000 -0.278 0.000 0.962 191 Q CA 0.935 56.543 55.803 -0.325 0.000 0.879 191 Q CB -0.127 28.409 28.738 -0.337 0.000 0.947 191 Q HN 0.524 nan 8.270 nan 0.000 0.462 192 M N -0.201 119.251 119.600 -0.246 0.000 2.349 192 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 192 M C 1.932 177.955 176.300 -0.462 0.000 1.076 192 M CA 1.059 56.202 55.300 -0.263 0.000 1.126 192 M CB -0.305 32.280 32.600 -0.025 0.000 1.392 192 M HN 0.250 nan 8.290 nan 0.000 0.440 193 I N -0.122 120.227 120.570 -0.367 0.000 2.286 193 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 193 I C 2.548 178.468 176.117 -0.328 0.000 1.104 193 I CA 1.085 62.147 61.300 -0.397 0.000 1.397 193 I CB -0.339 37.261 38.000 -0.668 0.000 1.072 193 I HN 0.254 nan 8.210 nan 0.000 0.417 194 Q N 1.272 120.878 119.800 -0.323 0.000 2.167 194 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 194 Q C 2.044 177.954 176.000 -0.151 0.000 0.970 194 Q CA 1.517 57.184 55.803 -0.228 0.000 0.855 194 Q CB -0.398 28.186 28.738 -0.257 0.000 0.911 194 Q HN 0.465 nan 8.270 nan 0.000 0.438 195 L N 0.500 121.606 121.223 -0.195 0.000 2.046 195 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 195 L C 2.302 179.122 176.870 -0.083 0.000 1.077 195 L CA 2.311 57.088 54.840 -0.104 0.000 0.747 195 L CB -0.455 41.553 42.059 -0.085 0.000 0.896 195 L HN 0.432 nan 8.230 nan 0.000 0.432 196 E N -0.573 119.451 120.200 -0.293 0.000 2.077 196 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 196 E C 2.300 178.940 176.600 0.067 0.000 0.989 196 E CA 1.194 57.520 56.400 -0.123 0.000 0.800 196 E CB -0.065 29.508 29.700 -0.212 0.000 0.746 196 E HN 0.479 nan 8.360 nan 0.000 0.452 197 R N -0.361 120.172 120.500 0.055 0.000 2.081 197 R HA -0.073 4.266 4.340 -0.000 0.000 0.235 197 R C 2.532 178.933 176.300 0.168 0.000 1.131 197 R CA 1.115 57.323 56.100 0.181 0.000 0.960 197 R CB -0.438 29.988 30.300 0.210 0.000 0.856 197 R HN 0.265 nan 8.270 nan 0.000 0.436 198 G N 0.422 109.293 108.800 0.118 0.000 2.422 198 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 198 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 198 G C 1.181 176.163 174.900 0.138 0.000 1.140 198 G CA 0.143 45.316 45.100 0.122 0.000 0.775 198 G HN 0.255 nan 8.290 nan 0.000 0.545 199 F N 1.104 121.049 119.950 -0.009 0.000 2.206 199 F HA 0.165 4.691 4.527 -0.000 0.000 0.298 199 F C 2.309 178.063 175.800 -0.078 0.000 1.090 199 F CA 0.777 58.770 58.000 -0.011 0.000 1.323 199 F CB -0.156 38.859 39.000 0.025 0.000 1.028 199 F HN 0.035 nan 8.300 nan 0.000 0.492 200 L N -0.097 120.976 121.223 -0.251 0.000 2.093 200 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 200 L C 2.720 179.299 176.870 -0.485 0.000 1.085 200 L CA 1.060 55.531 54.840 -0.615 0.000 0.755 200 L CB -1.084 40.268 42.059 -1.178 0.000 0.904 200 L HN 0.210 nan 8.230 nan 0.000 0.435 201 A N -0.215 122.512 122.820 -0.155 0.000 2.070 201 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 201 A C 2.287 179.869 177.584 -0.004 0.000 1.159 201 A CA 1.418 53.529 52.037 0.122 0.000 0.656 201 A CB -0.229 18.907 19.000 0.227 0.000 0.800 201 A HN 0.343 nan 8.150 nan 0.000 0.453 202 K N -0.453 119.881 120.400 -0.110 0.000 2.128 202 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 202 K C 1.558 178.051 176.600 -0.179 0.000 1.050 202 K CA 1.336 57.553 56.287 -0.117 0.000 0.966 202 K CB -0.139 32.299 32.500 -0.103 0.000 0.759 202 K HN 0.739 nan 8.250 nan 0.000 0.454 203 I N -2.010 118.362 120.570 -0.330 0.000 3.875 203 I HA 0.150 4.320 4.170 -0.000 0.000 0.329 203 I C -0.382 175.629 176.117 -0.177 0.000 1.295 203 I CA -0.201 60.929 61.300 -0.283 0.000 1.129 203 I CB 0.771 38.510 38.000 -0.436 0.000 1.008 203 I HN -0.311 nan 8.210 nan 0.000 0.413 204 V N 2.593 122.426 119.914 -0.134 0.000 2.462 204 V HA 0.408 4.528 4.120 -0.000 0.000 0.288 204 V C -2.452 173.668 176.094 0.044 0.000 1.020 204 V CA -1.378 60.900 62.300 -0.038 0.000 0.857 204 V CB 1.376 33.172 31.823 -0.044 0.000 1.013 204 V HN 0.059 nan 8.190 nan 0.000 0.431 205 P HA 0.234 nan 4.420 nan 0.000 0.260 205 P C 1.047 178.395 177.300 0.079 0.000 1.185 205 P CA 1.525 64.654 63.100 0.047 0.000 0.763 205 P CB 0.532 32.250 31.700 0.029 0.000 0.776 206 G N 2.805 111.653 108.800 0.081 0.000 2.195 206 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 206 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 206 G C 0.003 174.961 174.900 0.096 0.000 0.984 206 G CA -0.593 44.550 45.100 0.072 0.000 0.633 206 G HN 0.523 nan 8.290 nan 0.000 0.525 207 F N 2.778 122.727 119.950 -0.001 0.000 2.471 207 F HA 0.513 5.039 4.527 -0.000 0.000 0.365 207 F C 0.324 176.122 175.800 -0.004 0.000 1.095 207 F CA -0.732 57.269 58.000 0.002 0.000 1.174 207 F CB 0.798 39.800 39.000 0.004 0.000 1.105 207 F HN 0.039 nan 8.300 nan 0.000 0.535 208 D N 5.432 125.688 120.400 -0.241 0.000 2.316 208 D HA 0.031 4.670 4.640 -0.000 0.000 0.245 208 D C 0.725 176.958 176.300 -0.112 0.000 1.171 208 D CA -0.199 53.724 54.000 -0.128 0.000 0.856 208 D CB 1.008 41.715 40.800 -0.155 0.000 1.090 208 D HN 0.781 nan 8.370 nan 0.000 0.476 209 E N 1.608 121.847 120.200 0.064 0.000 2.502 209 E HA -0.007 4.342 4.350 -0.000 0.000 0.194 209 E C 0.652 177.264 176.600 0.020 0.000 1.062 209 E CA -0.373 56.091 56.400 0.105 0.000 0.867 209 E CB 0.143 29.921 29.700 0.130 0.000 0.888 209 E HN 0.174 nan 8.360 nan 0.000 0.510 210 S N 0.901 116.590 115.700 -0.019 0.000 2.563 210 S HA -0.032 4.438 4.470 -0.000 0.000 0.284 210 S C 1.175 175.759 174.600 -0.027 0.000 1.331 210 S CA 0.394 58.579 58.200 -0.026 0.000 1.047 210 S CB 0.893 64.071 63.200 -0.036 0.000 0.859 210 S HN 0.418 nan 8.310 nan 0.000 0.514 211 T N 2.136 116.685 114.554 -0.008 0.000 3.107 211 T HA 0.281 4.631 4.350 -0.000 0.000 0.249 211 T C 1.822 176.545 174.700 0.038 0.000 1.096 211 T CA 0.410 62.531 62.100 0.035 0.000 1.012 211 T CB -0.322 68.595 68.868 0.082 0.000 0.977 211 T HN 0.706 nan 8.240 nan 0.000 0.527 212 A N 1.816 124.631 122.820 -0.008 0.000 1.884 212 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 212 A C 2.490 180.042 177.584 -0.053 0.000 1.197 212 A CA 2.093 54.112 52.037 -0.031 0.000 0.637 212 A CB -1.312 17.664 19.000 -0.040 0.000 0.827 212 A HN 0.410 nan 8.150 nan 0.000 0.450 213 V N 0.435 120.308 119.914 -0.068 0.000 2.261 213 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 213 V C -0.070 175.973 176.094 -0.085 0.000 1.047 213 V CA 2.525 64.769 62.300 -0.093 0.000 1.015 213 V CB -1.579 30.166 31.823 -0.130 0.000 0.642 213 V HN 0.407 nan 8.190 nan 0.000 0.446 214 P HA -0.167 nan 4.420 nan 0.000 0.218 214 P C 1.614 178.905 177.300 -0.016 0.000 1.148 214 P CA 1.442 64.552 63.100 0.017 0.000 0.822 214 P CB 0.002 31.764 31.700 0.103 0.000 0.784 215 K N -0.187 120.144 120.400 -0.115 0.000 2.103 215 K HA -0.035 4.284 4.320 -0.000 0.000 0.204 215 K C 1.974 178.414 176.600 -0.267 0.000 1.052 215 K CA 1.196 57.169 56.287 -0.523 0.000 0.945 215 K CB -0.513 31.773 32.500 -0.357 0.000 0.722 215 K HN -0.049 nan 8.250 nan 0.000 0.443 216 A N 0.870 123.609 122.820 -0.136 0.000 1.969 216 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 216 A C 1.939 179.490 177.584 -0.056 0.000 1.169 216 A CA 1.662 53.645 52.037 -0.090 0.000 0.635 216 A CB -0.446 18.509 19.000 -0.075 0.000 0.810 216 A HN 0.434 nan 8.150 nan 0.000 0.445 217 E N -0.431 119.748 120.200 -0.035 0.000 2.047 217 E HA -0.187 4.162 4.350 -0.000 0.000 0.191 217 E C 1.846 178.539 176.600 0.155 0.000 0.987 217 E CA 1.417 57.843 56.400 0.043 0.000 0.799 217 E CB -0.477 29.230 29.700 0.012 0.000 0.752 217 E HN 0.716 nan 8.360 nan 0.000 0.449 218 W N 1.190 122.426 121.300 -0.106 0.000 2.355 218 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 218 W C 1.818 178.280 176.519 -0.095 0.000 1.206 218 W CA 2.775 60.053 57.345 -0.112 0.000 1.284 218 W CB -0.627 28.620 29.460 -0.356 0.000 1.145 218 W HN 0.288 nan 8.180 nan 0.000 0.502 219 T N -1.351 113.131 114.554 -0.120 0.000 2.942 219 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 219 T C 0.967 175.573 174.700 -0.157 0.000 1.062 219 T CA 1.545 63.528 62.100 -0.195 0.000 1.139 219 T CB -0.448 68.356 68.868 -0.106 0.000 0.883 219 T HN 0.111 nan 8.240 nan 0.000 0.468 220 N N 0.412 119.055 118.700 -0.095 0.000 2.145 220 N HA 0.337 5.077 4.740 -0.000 0.000 0.219 220 N C 0.788 176.277 175.510 -0.034 0.000 1.266 220 N CA 0.071 53.081 53.050 -0.067 0.000 0.902 220 N CB 0.717 39.172 38.487 -0.053 0.000 1.078 220 N HN 0.517 nan 8.380 nan 0.000 0.513 221 G N 0.073 108.874 108.800 0.001 0.000 2.621 221 G HA2 0.103 4.063 3.960 -0.000 0.000 0.271 221 G HA3 0.103 4.063 3.960 -0.000 0.000 0.271 221 G C 0.536 175.460 174.900 0.040 0.000 1.236 221 G CA -0.142 44.988 45.100 0.050 0.000 0.958 221 G HN -0.027 nan 8.290 nan 0.000 0.512 222 E N -0.704 119.526 120.200 0.050 0.000 2.201 222 E HA -0.020 4.329 4.350 -0.000 0.000 0.193 222 E C 2.877 179.491 176.600 0.024 0.000 0.957 222 E CA 0.173 56.586 56.400 0.021 0.000 0.858 222 E CB -0.329 29.374 29.700 0.006 0.000 0.816 222 E HN 0.203 nan 8.360 nan 0.000 0.475 223 V N 0.683 120.607 119.914 0.016 0.000 2.324 223 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 223 V C 1.461 177.535 176.094 -0.034 0.000 1.060 223 V CA 1.753 63.988 62.300 -0.108 0.000 1.042 223 V CB -0.490 31.181 31.823 -0.254 0.000 0.650 223 V HN 0.292 nan 8.190 nan 0.000 0.450 224 Y N -1.181 119.260 120.300 0.235 0.000 2.555 224 Y HA 0.208 4.757 4.550 -0.000 0.000 0.259 224 Y C 1.979 177.828 175.900 -0.084 0.000 1.179 224 Y CA -0.085 58.156 58.100 0.236 0.000 1.230 224 Y CB 0.129 38.844 38.460 0.424 0.000 1.146 224 Y HN 0.112 nan 8.280 nan 0.000 0.526 225 K N 0.229 120.647 120.400 0.030 0.000 2.009 225 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 225 K C 1.945 178.470 176.600 -0.125 0.000 1.049 225 K CA 1.971 58.198 56.287 -0.100 0.000 0.929 225 K CB -0.102 32.361 32.500 -0.061 0.000 0.714 225 K HN 0.129 nan 8.250 nan 0.000 0.440 226 S N 0.109 115.773 115.700 -0.059 0.000 2.428 226 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 226 S C 1.800 176.338 174.600 -0.103 0.000 1.014 226 S CA 0.828 58.988 58.200 -0.068 0.000 0.957 226 S CB -0.037 63.145 63.200 -0.030 0.000 0.784 226 S HN 0.500 nan 8.310 nan 0.000 0.499 227 A N 2.013 124.766 122.820 -0.112 0.000 1.873 227 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 227 A C 2.049 179.583 177.584 -0.083 0.000 1.186 227 A CA 1.529 53.486 52.037 -0.135 0.000 0.616 227 A CB -0.526 18.487 19.000 0.023 0.000 0.823 227 A HN 0.451 nan 8.150 nan 0.000 0.442 228 R N -0.249 120.022 120.500 -0.381 0.000 2.081 228 R HA -0.050 4.289 4.340 -0.000 0.000 0.235 228 R C 1.917 178.090 176.300 -0.212 0.000 1.131 228 R CA 1.469 57.220 56.100 -0.581 0.000 0.960 228 R CB -0.414 29.148 30.300 -1.230 0.000 0.856 228 R HN 0.515 nan 8.270 nan 0.000 0.436 229 L N 0.203 121.314 121.223 -0.187 0.000 2.083 229 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 229 L C 2.696 179.533 176.870 -0.055 0.000 1.083 229 L CA 1.264 56.041 54.840 -0.105 0.000 0.752 229 L CB -0.535 41.471 42.059 -0.090 0.000 0.899 229 L HN 0.338 nan 8.230 nan 0.000 0.433 230 A N -0.352 122.416 122.820 -0.087 0.000 1.897 230 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 230 A C 2.319 179.768 177.584 -0.225 0.000 1.181 230 A CA 1.451 53.426 52.037 -0.104 0.000 0.620 230 A CB -0.718 18.122 19.000 -0.266 0.000 0.821 230 A HN 0.166 nan 8.150 nan 0.000 0.443 231 V N 0.292 120.068 119.914 -0.230 0.000 2.343 231 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 231 V C 2.371 178.508 176.094 0.071 0.000 1.051 231 V CA 2.262 64.502 62.300 -0.099 0.000 1.036 231 V CB -0.882 31.061 31.823 0.199 0.000 0.654 231 V HN 0.628 nan 8.190 nan 0.000 0.451 232 E N 0.236 120.482 120.200 0.077 0.000 2.110 232 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 232 E C 2.303 178.892 176.600 -0.018 0.000 0.988 232 E CA 1.226 57.644 56.400 0.029 0.000 0.804 232 E CB -0.422 29.257 29.700 -0.036 0.000 0.745 232 E HN 0.664 nan 8.360 nan 0.000 0.458 233 G N 1.136 109.957 108.800 0.035 0.000 2.404 233 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.214 233 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.214 233 G C 1.572 176.520 174.900 0.079 0.000 1.189 233 G CA 0.286 45.474 45.100 0.148 0.000 0.789 233 G HN 0.072 nan 8.290 nan 0.000 0.533 234 L N -0.915 120.188 121.223 -0.200 0.000 2.079 234 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 234 L C 2.626 179.377 176.870 -0.198 0.000 1.081 234 L CA 1.335 55.867 54.840 -0.513 0.000 0.752 234 L CB -0.304 41.334 42.059 -0.701 0.000 0.896 234 L HN 0.465 nan 8.230 nan 0.000 0.433 235 W N 0.464 121.594 121.300 -0.283 0.000 2.444 235 W HA -0.102 4.558 4.660 -0.000 0.000 0.308 235 W C 2.197 178.575 176.519 -0.237 0.000 1.183 235 W CA 1.103 58.300 57.345 -0.248 0.000 1.340 235 W CB -0.198 29.146 29.460 -0.193 0.000 1.138 235 W HN 0.077 nan 8.180 nan 0.000 0.510 236 Q N -0.138 119.542 119.800 -0.199 0.000 2.281 236 Q HA 0.082 4.421 4.340 -0.000 0.000 0.215 236 Q C 1.196 177.056 176.000 -0.234 0.000 0.867 236 Q CA 0.557 56.143 55.803 -0.362 0.000 0.940 236 Q CB 0.604 29.008 28.738 -0.558 0.000 1.111 236 Q HN 0.516 nan 8.270 nan 0.000 0.513 237 E N 0.044 120.198 120.200 -0.077 0.000 2.489 237 E HA 0.120 4.470 4.350 -0.000 0.000 0.204 237 E C -0.259 176.436 176.600 0.159 0.000 1.006 237 E CA -0.010 56.437 56.400 0.077 0.000 0.936 237 E CB 1.340 31.113 29.700 0.123 0.000 1.002 237 E HN -0.093 nan 8.360 nan 0.000 0.488 238 V N 1.748 121.675 119.914 0.022 0.000 2.350 238 V HA 0.150 4.270 4.120 -0.000 0.000 0.276 238 V C -0.097 175.968 176.094 -0.048 0.000 1.028 238 V CA -0.167 62.165 62.300 0.053 0.000 0.860 238 V CB 0.663 32.449 31.823 -0.062 0.000 0.990 238 V HN 0.147 nan 8.190 nan 0.000 0.453 239 F N 0.628 120.584 119.950 0.010 0.000 2.746 239 F HA 0.225 4.752 4.527 -0.000 0.000 0.297 239 F C 1.286 177.116 175.800 0.050 0.000 1.113 239 F CA -0.164 57.853 58.000 0.028 0.000 1.367 239 F CB 0.382 39.399 39.000 0.029 0.000 1.111 239 F HN 0.450 nan 8.300 nan 0.000 0.590 240 D N 1.086 121.586 120.400 0.166 0.000 2.336 240 D HA -0.074 4.566 4.640 -0.000 0.000 0.249 240 D C 1.279 177.577 176.300 -0.004 0.000 1.213 240 D CA -0.329 53.716 54.000 0.074 0.000 0.870 240 D CB 0.486 41.292 40.800 0.010 0.000 1.076 240 D HN 0.341 nan 8.370 nan 0.000 0.483 241 W N 4.534 125.831 121.300 -0.005 0.000 2.364 241 W HA -0.147 4.513 4.660 -0.000 0.000 0.281 241 W C 0.600 177.120 176.519 0.001 0.000 1.219 241 W CA 0.093 57.417 57.345 -0.035 0.000 1.220 241 W CB -0.761 28.676 29.460 -0.039 0.000 1.127 241 W HN 0.297 nan 8.180 nan 0.000 0.556 242 N N 1.170 119.592 118.700 -0.464 0.000 2.290 242 N HA -0.149 4.591 4.740 -0.000 0.000 0.179 242 N C 1.768 177.083 175.510 -0.325 0.000 1.016 242 N CA 1.429 54.345 53.050 -0.223 0.000 0.871 242 N CB -0.504 37.892 38.487 -0.152 0.000 0.987 242 N HN 0.393 nan 8.380 nan 0.000 0.431 243 E N 0.886 120.586 120.200 -0.834 0.000 2.085 243 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 243 E C 1.852 178.035 176.600 -0.694 0.000 0.994 243 E CA 1.021 56.494 56.400 -1.545 0.000 0.801 243 E CB 0.029 28.818 29.700 -1.519 0.000 0.743 243 E HN 0.108 nan 8.360 nan 0.000 0.453 244 S N -0.094 115.342 115.700 -0.440 0.000 2.354 244 S HA -0.211 4.259 4.470 -0.000 0.000 0.219 244 S C 2.104 176.516 174.600 -0.313 0.000 1.035 244 S CA 1.759 59.740 58.200 -0.365 0.000 1.037 244 S CB -0.469 62.589 63.200 -0.237 0.000 0.956 244 S HN 0.442 nan 8.310 nan 0.000 0.428 245 A N 0.397 123.152 122.820 -0.109 0.000 1.908 245 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 245 A C 2.079 179.698 177.584 0.058 0.000 1.181 245 A CA 1.806 53.907 52.037 0.108 0.000 0.627 245 A CB -1.132 18.182 19.000 0.523 0.000 0.818 245 A HN 0.715 nan 8.150 nan 0.000 0.445 246 F N 1.188 120.961 119.950 -0.295 0.000 2.113 246 F HA -0.130 4.396 4.527 -0.000 0.000 0.297 246 F C 2.502 178.154 175.800 -0.246 0.000 1.103 246 F CA 1.988 59.704 58.000 -0.473 0.000 1.248 246 F CB -0.279 38.380 39.000 -0.568 0.000 0.999 246 F HN 0.185 nan 8.300 nan 0.000 0.475 247 S N -0.215 115.344 115.700 -0.234 0.000 2.402 247 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 247 S C 2.143 176.492 174.600 -0.418 0.000 1.021 247 S CA 1.072 59.055 58.200 -0.362 0.000 0.974 247 S CB -0.420 62.373 63.200 -0.679 0.000 0.800 247 S HN 0.250 nan 8.310 nan 0.000 0.484 248 V N 1.791 121.437 119.914 -0.446 0.000 2.244 248 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 248 V C 2.182 178.056 176.094 -0.367 0.000 1.042 248 V CA 1.622 63.671 62.300 -0.417 0.000 1.006 248 V CB -0.592 30.878 31.823 -0.589 0.000 0.641 248 V HN 0.557 nan 8.190 nan 0.000 0.446 249 H N -0.359 118.610 119.070 -0.167 0.000 2.448 249 H HA 0.230 4.786 4.556 -0.000 0.000 0.292 249 H C 2.016 177.158 175.328 -0.311 0.000 1.035 249 H CA 1.350 57.289 56.048 -0.182 0.000 1.349 249 H CB 0.043 29.653 29.762 -0.253 0.000 1.425 249 H HN 0.465 nan 8.280 nan 0.000 0.539 250 A N 0.532 123.113 122.820 -0.397 0.000 2.308 250 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 250 A C 1.555 178.922 177.584 -0.363 0.000 1.216 250 A CA 0.141 51.839 52.037 -0.565 0.000 0.864 250 A CB 0.345 18.886 19.000 -0.764 0.000 0.902 250 A HN 0.147 nan 8.150 nan 0.000 0.499 251 V N -2.779 116.962 119.914 -0.288 0.000 4.478 251 V HA 0.031 4.151 4.120 -0.000 0.000 0.161 251 V C 1.656 177.642 176.094 -0.180 0.000 1.207 251 V CA 0.558 62.756 62.300 -0.171 0.000 1.271 251 V CB -1.190 30.609 31.823 -0.040 0.000 1.593 251 V HN 0.431 nan 8.190 nan 0.000 0.573 252 Y N 1.598 121.786 120.300 -0.186 0.000 2.089 252 Y HA -0.276 4.273 4.550 -0.000 0.000 0.282 252 Y C 2.377 178.290 175.900 0.022 0.000 1.139 252 Y CA 2.701 60.751 58.100 -0.084 0.000 1.123 252 Y CB -0.062 38.336 38.460 -0.104 0.000 0.980 252 Y HN 0.450 nan 8.280 nan 0.000 0.493 253 D N -0.280 120.115 120.400 -0.010 0.000 2.219 253 D HA -0.111 4.528 4.640 -0.000 0.000 0.205 253 D C 2.031 178.380 176.300 0.082 0.000 0.970 253 D CA 1.102 55.128 54.000 0.043 0.000 0.851 253 D CB -0.246 40.693 40.800 0.231 0.000 0.943 253 D HN 0.448 nan 8.370 nan 0.000 0.488 254 A N -0.538 122.318 122.820 0.061 0.000 2.014 254 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 254 A C 2.104 179.651 177.584 -0.062 0.000 1.163 254 A CA 0.801 52.894 52.037 0.094 0.000 0.652 254 A CB -0.232 18.665 19.000 -0.173 0.000 0.808 254 A HN 0.311 nan 8.150 nan 0.000 0.449 255 L N -3.318 117.777 121.223 -0.214 0.000 2.416 255 L HA 0.181 4.521 4.340 -0.000 0.000 0.188 255 L C 2.274 179.072 176.870 -0.120 0.000 1.145 255 L CA 0.632 55.340 54.840 -0.221 0.000 0.826 255 L CB -0.679 41.127 42.059 -0.422 0.000 1.064 255 L HN 0.362 nan 8.230 nan 0.000 0.490 256 F N 1.275 121.022 119.950 -0.339 0.000 2.075 256 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 256 F C 2.166 177.855 175.800 -0.186 0.000 1.113 256 F CA 1.736 59.551 58.000 -0.310 0.000 1.218 256 F CB -0.715 37.921 39.000 -0.607 0.000 0.984 256 F HN 0.007 nan 8.300 nan 0.000 0.472 257 G N -0.357 108.298 108.800 -0.243 0.000 2.421 257 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 257 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 257 G C 1.505 176.273 174.900 -0.220 0.000 1.171 257 G CA 0.679 45.713 45.100 -0.110 0.000 0.775 257 G HN 0.339 nan 8.290 nan 0.000 0.543 258 Q N -0.537 119.106 119.800 -0.262 0.000 2.170 258 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 258 Q C 2.184 178.067 176.000 -0.195 0.000 0.976 258 Q CA 0.750 56.372 55.803 -0.301 0.000 0.858 258 Q CB -0.394 28.165 28.738 -0.299 0.000 0.907 258 Q HN 0.572 nan 8.270 nan 0.000 0.433 259 F N 0.580 120.357 119.950 -0.288 0.000 2.084 259 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 259 F C 2.179 177.811 175.800 -0.279 0.000 1.111 259 F CA 0.912 58.775 58.000 -0.229 0.000 1.224 259 F CB -0.283 38.582 39.000 -0.224 0.000 0.991 259 F HN -0.202 nan 8.300 nan 0.000 0.471 260 V N 1.243 120.832 119.914 -0.542 0.000 2.233 260 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 260 V C 2.525 178.486 176.094 -0.223 0.000 1.050 260 V CA 2.457 64.370 62.300 -0.645 0.000 1.010 260 V CB -0.745 30.422 31.823 -1.093 0.000 0.637 260 V HN 0.277 nan 8.190 nan 0.000 0.444 261 R N -0.543 119.803 120.500 -0.257 0.000 2.073 261 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 261 R C 2.550 178.803 176.300 -0.079 0.000 1.134 261 R CA 1.805 57.864 56.100 -0.069 0.000 0.952 261 R CB -0.327 29.966 30.300 -0.011 0.000 0.850 261 R HN 0.404 nan 8.270 nan 0.000 0.433 262 R N 0.360 120.767 120.500 -0.155 0.000 2.105 262 R HA -0.015 4.324 4.340 -0.000 0.000 0.214 262 R C 1.378 177.566 176.300 -0.186 0.000 1.091 262 R CA 0.726 56.738 56.100 -0.148 0.000 1.007 262 R CB 0.417 30.634 30.300 -0.139 0.000 0.912 262 R HN 0.065 nan 8.270 nan 0.000 0.450 263 E N -0.650 119.356 120.200 -0.324 0.000 2.478 263 E HA -0.045 4.304 4.350 -0.000 0.000 0.194 263 E C 0.695 177.062 176.600 -0.388 0.000 1.045 263 E CA 0.389 56.543 56.400 -0.410 0.000 0.868 263 E CB 0.317 29.639 29.700 -0.630 0.000 0.885 263 E HN 0.273 nan 8.360 nan 0.000 0.505 264 F N -0.832 118.851 119.950 -0.444 0.000 2.480 264 F HA 0.130 4.657 4.527 -0.000 0.000 0.258 264 F C 1.649 177.302 175.800 -0.245 0.000 0.941 264 F CA 0.071 57.872 58.000 -0.332 0.000 1.085 264 F CB -0.365 38.412 39.000 -0.372 0.000 1.222 264 F HN -0.200 nan 8.300 nan 0.000 0.724 265 F N 1.370 121.469 119.950 0.247 0.000 2.102 265 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 265 F C 2.704 178.469 175.800 -0.058 0.000 1.105 265 F CA 1.989 60.077 58.000 0.148 0.000 1.239 265 F CB -0.864 38.089 39.000 -0.078 0.000 0.991 265 F HN 0.157 nan 8.300 nan 0.000 0.474 266 Q N 0.574 120.393 119.800 0.033 0.000 2.119 266 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 266 Q C 2.364 178.310 176.000 -0.091 0.000 0.972 266 Q CA 1.372 57.147 55.803 -0.048 0.000 0.847 266 Q CB -0.117 28.575 28.738 -0.075 0.000 0.903 266 Q HN 0.318 nan 8.270 nan 0.000 0.433 267 R N -0.358 120.062 120.500 -0.134 0.000 2.115 267 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 267 R C 1.722 177.890 176.300 -0.221 0.000 1.100 267 R CA 1.097 57.097 56.100 -0.165 0.000 0.980 267 R CB 0.115 30.311 30.300 -0.173 0.000 0.875 267 R HN 0.343 nan 8.270 nan 0.000 0.445 268 L N -0.873 120.168 121.223 -0.303 0.000 2.515 268 L HA 0.279 4.618 4.340 -0.000 0.000 0.223 268 L C 2.355 178.905 176.870 -0.533 0.000 1.079 268 L CA 0.333 54.926 54.840 -0.411 0.000 0.857 268 L CB -0.052 41.669 42.059 -0.563 0.000 1.050 268 L HN 0.151 nan 8.230 nan 0.000 0.476 269 A N 1.571 124.161 122.820 -0.382 0.000 1.892 269 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 269 A C -0.137 177.266 177.584 -0.301 0.000 1.188 269 A CA 1.853 53.680 52.037 -0.349 0.000 0.631 269 A CB -1.742 17.343 19.000 0.141 0.000 0.822 269 A HN 0.230 nan 8.150 nan 0.000 0.447 270 P HA -0.151 nan 4.420 nan 0.000 0.218 270 P C 1.232 178.397 177.300 -0.226 0.000 1.148 270 P CA 1.207 64.221 63.100 -0.144 0.000 0.822 270 P CB -0.136 31.496 31.700 -0.114 0.000 0.784 271 R N -1.980 118.307 120.500 -0.355 0.000 2.285 271 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 271 R C 0.704 176.558 176.300 -0.743 0.000 1.068 271 R CA 0.877 56.656 56.100 -0.535 0.000 1.004 271 R CB -0.455 29.442 30.300 -0.672 0.000 0.873 271 R HN 0.291 nan 8.270 nan 0.000 0.467 272 F N -0.572 119.096 119.950 -0.470 0.000 2.735 272 F HA 0.314 4.841 4.527 -0.000 0.000 0.304 272 F C 1.123 176.823 175.800 -0.166 0.000 1.119 272 F CA -0.104 57.679 58.000 -0.361 0.000 1.280 272 F CB 1.091 39.722 39.000 -0.614 0.000 0.994 272 F HN 0.052 nan 8.300 nan 0.000 0.520 273 G N 1.333 110.118 108.800 -0.024 0.000 2.221 273 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 273 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 273 G C -0.486 174.498 174.900 0.141 0.000 1.041 273 G CA 0.260 45.392 45.100 0.052 0.000 0.807 273 G HN 0.368 nan 8.290 nan 0.000 0.502 274 D N -0.208 120.268 120.400 0.126 0.000 2.460 274 D HA 0.396 5.035 4.640 -0.000 0.000 0.232 274 D C 0.945 177.372 176.300 0.211 0.000 1.079 274 D CA -0.878 53.269 54.000 0.244 0.000 0.864 274 D CB 0.147 41.167 40.800 0.367 0.000 1.048 274 D HN 0.024 nan 8.370 nan 0.000 0.523 275 N N 3.179 122.045 118.700 0.276 0.000 2.236 275 N HA 0.004 4.744 4.740 -0.000 0.000 0.196 275 N C 1.280 176.972 175.510 0.303 0.000 1.114 275 N CA -0.110 53.102 53.050 0.270 0.000 0.859 275 N CB 0.734 39.411 38.487 0.317 0.000 0.982 275 N HN 0.386 nan 8.380 nan 0.000 0.493 276 L N 0.970 122.351 121.223 0.262 0.000 2.034 276 L HA 0.055 4.395 4.340 -0.000 0.000 0.203 276 L C 1.960 179.005 176.870 0.293 0.000 1.074 276 L CA 1.811 56.750 54.840 0.166 0.000 0.748 276 L CB -1.048 41.043 42.059 0.053 0.000 0.905 276 L HN -0.049 nan 8.230 nan 0.000 0.439 277 T N 0.620 115.338 114.554 0.272 0.000 2.720 277 T HA -0.087 4.262 4.350 -0.000 0.000 0.268 277 T C -0.620 174.141 174.700 0.101 0.000 1.037 277 T CA 1.821 64.037 62.100 0.192 0.000 1.144 277 T CB -1.158 67.703 68.868 -0.012 0.000 0.864 277 T HN 0.287 nan 8.240 nan 0.000 0.444 278 P HA -0.041 nan 4.420 nan 0.000 0.219 278 P C 1.151 178.412 177.300 -0.064 0.000 1.146 278 P CA 0.617 63.713 63.100 -0.007 0.000 0.808 278 P CB -0.156 31.554 31.700 0.016 0.000 0.779 279 F N -0.760 119.050 119.950 -0.233 0.000 2.113 279 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 279 F C 1.810 177.306 175.800 -0.508 0.000 1.103 279 F CA 1.534 59.210 58.000 -0.540 0.000 1.248 279 F CB -0.739 37.616 39.000 -1.074 0.000 0.999 279 F HN -0.199 nan 8.300 nan 0.000 0.475 280 F N 0.140 120.033 119.950 -0.094 0.000 2.259 280 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 280 F C 2.228 177.943 175.800 -0.141 0.000 1.088 280 F CA 0.894 58.829 58.000 -0.109 0.000 1.358 280 F CB -0.475 38.618 39.000 0.155 0.000 1.040 280 F HN -0.069 nan 8.300 nan 0.000 0.505 281 I N -0.093 120.498 120.570 0.036 0.000 2.546 281 I HA -0.242 3.928 4.170 -0.000 0.000 0.255 281 I C 1.881 177.918 176.117 -0.134 0.000 1.163 281 I CA 0.645 61.938 61.300 -0.012 0.000 1.457 281 I CB -0.421 37.526 38.000 -0.088 0.000 1.092 281 I HN 0.149 nan 8.210 nan 0.000 0.434 282 N N 0.822 119.371 118.700 -0.252 0.000 2.120 282 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 282 N C 1.825 177.113 175.510 -0.371 0.000 1.024 282 N CA 1.303 54.171 53.050 -0.304 0.000 0.852 282 N CB -0.210 38.033 38.487 -0.406 0.000 1.003 282 N HN 0.496 nan 8.380 nan 0.000 0.424 283 Q N 0.473 119.969 119.800 -0.508 0.000 2.050 283 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 283 Q C 2.153 177.657 176.000 -0.827 0.000 0.980 283 Q CA 1.488 56.865 55.803 -0.709 0.000 0.840 283 Q CB -0.169 28.156 28.738 -0.688 0.000 0.898 283 Q HN 0.373 nan 8.270 nan 0.000 0.424 284 A N 0.871 123.439 122.820 -0.420 0.000 1.940 284 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 284 A C 2.039 179.627 177.584 0.006 0.000 1.176 284 A CA 1.320 53.268 52.037 -0.149 0.000 0.631 284 A CB -0.346 18.710 19.000 0.095 0.000 0.814 284 A HN 0.253 nan 8.150 nan 0.000 0.446 285 Q N -0.686 119.095 119.800 -0.033 0.000 2.123 285 Q HA -0.081 4.258 4.340 -0.000 0.000 0.199 285 Q C 2.154 178.223 176.000 0.116 0.000 0.966 285 Q CA 1.851 57.691 55.803 0.062 0.000 0.845 285 Q CB -1.074 27.656 28.738 -0.014 0.000 0.907 285 Q HN 0.653 nan 8.270 nan 0.000 0.439 286 T N 0.699 115.246 114.554 -0.011 0.000 2.777 286 T HA -0.097 4.252 4.350 -0.000 0.000 0.266 286 T C 1.739 176.582 174.700 0.240 0.000 1.040 286 T CA 0.987 63.119 62.100 0.054 0.000 1.141 286 T CB -0.344 68.496 68.868 -0.047 0.000 0.868 286 T HN 0.389 nan 8.240 nan 0.000 0.444 287 Y N -0.243 120.107 120.300 0.083 0.000 2.181 287 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 287 Y C 2.302 178.281 175.900 0.132 0.000 1.146 287 Y CA 0.572 58.736 58.100 0.105 0.000 1.164 287 Y CB -0.353 38.173 38.460 0.112 0.000 0.982 287 Y HN 0.160 nan 8.280 nan 0.000 0.515 288 F N 1.500 121.583 119.950 0.222 0.000 2.134 288 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 288 F C 2.347 178.218 175.800 0.117 0.000 1.097 288 F CA 1.497 59.592 58.000 0.160 0.000 1.264 288 F CB -0.260 38.827 39.000 0.145 0.000 1.001 288 F HN -0.020 nan 8.300 nan 0.000 0.479 289 Q N 0.303 120.246 119.800 0.239 0.000 2.224 289 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 289 Q C 2.497 178.510 176.000 0.022 0.000 0.970 289 Q CA 1.389 57.266 55.803 0.124 0.000 0.865 289 Q CB -0.322 28.521 28.738 0.174 0.000 0.922 289 Q HN 0.541 nan 8.270 nan 0.000 0.445 290 I N 0.281 120.886 120.570 0.059 0.000 2.286 290 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 290 I C 2.219 178.338 176.117 0.002 0.000 1.104 290 I CA 0.916 62.254 61.300 0.063 0.000 1.397 290 I CB -0.283 37.791 38.000 0.124 0.000 1.072 290 I HN 0.051 nan 8.210 nan 0.000 0.417 291 A N 0.573 123.318 122.820 -0.126 0.000 1.930 291 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 291 A C 2.358 179.595 177.584 -0.579 0.000 1.175 291 A CA 1.687 53.442 52.037 -0.470 0.000 0.627 291 A CB -0.508 18.079 19.000 -0.689 0.000 0.815 291 A HN 0.316 nan 8.150 nan 0.000 0.443 292 K N -0.329 119.797 120.400 -0.456 0.000 2.074 292 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 292 K C 2.203 178.713 176.600 -0.151 0.000 1.048 292 K CA 1.856 57.950 56.287 -0.321 0.000 0.926 292 K CB -0.214 32.138 32.500 -0.247 0.000 0.713 292 K HN 0.667 nan 8.250 nan 0.000 0.444 293 Q N -0.791 118.969 119.800 -0.066 0.000 2.084 293 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 293 Q C 2.173 178.240 176.000 0.112 0.000 0.978 293 Q CA 1.501 57.326 55.803 0.038 0.000 0.844 293 Q CB -0.204 28.574 28.738 0.067 0.000 0.898 293 Q HN 0.522 nan 8.270 nan 0.000 0.426 294 G N 0.218 109.115 108.800 0.163 0.000 2.402 294 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 294 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 294 G C 1.524 176.640 174.900 0.360 0.000 1.162 294 G CA 0.716 46.095 45.100 0.466 0.000 0.777 294 G HN 0.197 nan 8.290 nan 0.000 0.539 295 V N 0.629 120.460 119.914 -0.138 0.000 2.343 295 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 295 V C 2.927 179.008 176.094 -0.021 0.000 1.051 295 V CA 2.247 64.451 62.300 -0.161 0.000 1.036 295 V CB -0.544 31.053 31.823 -0.377 0.000 0.654 295 V HN 0.443 nan 8.190 nan 0.000 0.451 296 Q N -0.517 119.261 119.800 -0.037 0.000 2.079 296 Q HA -0.258 4.082 4.340 -0.000 0.000 0.200 296 Q C 2.082 178.120 176.000 0.064 0.000 0.974 296 Q CA 1.983 57.772 55.803 -0.023 0.000 0.840 296 Q CB -0.239 28.584 28.738 0.143 0.000 0.898 296 Q HN 0.752 nan 8.270 nan 0.000 0.430 297 D N 0.273 120.765 120.400 0.154 0.000 2.097 297 D HA -0.184 4.455 4.640 -0.000 0.000 0.195 297 D C 1.787 178.202 176.300 0.192 0.000 0.989 297 D CA 0.720 54.849 54.000 0.216 0.000 0.827 297 D CB 0.042 41.016 40.800 0.291 0.000 0.966 297 D HN 0.090 nan 8.370 nan 0.000 0.456 298 L N -0.504 120.781 121.223 0.104 0.000 1.994 298 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 298 L C 1.764 178.437 176.870 -0.328 0.000 1.071 298 L CA 1.734 56.439 54.840 -0.226 0.000 0.745 298 L CB -0.958 40.706 42.059 -0.659 0.000 0.892 298 L HN 0.229 nan 8.230 nan 0.000 0.431 299 Y N -2.431 117.852 120.300 -0.028 0.000 2.420 299 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 299 Y C 1.832 177.748 175.900 0.026 0.000 1.119 299 Y CA 1.394 59.459 58.100 -0.058 0.000 1.229 299 Y CB -0.175 38.245 38.460 -0.066 0.000 1.026 299 Y HN 0.215 nan 8.280 nan 0.000 0.554 300 Y N -1.774 118.686 120.300 0.266 0.000 2.382 300 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 300 Y C 2.346 178.315 175.900 0.116 0.000 1.151 300 Y CA 0.183 58.391 58.100 0.180 0.000 1.198 300 Y CB -0.368 38.187 38.460 0.159 0.000 1.195 300 Y HN -0.019 nan 8.280 nan 0.000 0.530 301 N N 0.137 118.985 118.700 0.247 0.000 2.084 301 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 301 N C 1.452 177.024 175.510 0.104 0.000 1.030 301 N CA 1.686 54.829 53.050 0.155 0.000 0.849 301 N CB -0.090 38.479 38.487 0.136 0.000 1.012 301 N HN 0.284 nan 8.380 nan 0.000 0.423 302 C N -0.072 119.280 119.300 0.086 0.000 2.538 302 C HA 0.204 4.664 4.460 -0.000 0.000 0.281 302 C C 2.660 177.657 174.990 0.011 0.000 1.320 302 C CA -0.121 58.919 59.018 0.037 0.000 1.714 302 C CB -0.933 26.825 27.740 0.030 0.000 2.095 302 C HN 0.426 nan 8.230 nan 0.000 0.497 303 L N 0.785 122.021 121.223 0.021 0.000 2.189 303 L HA 0.168 4.508 4.340 -0.000 0.000 0.199 303 L C 2.779 179.706 176.870 0.095 0.000 1.074 303 L CA 1.565 56.419 54.840 0.023 0.000 0.783 303 L CB -1.293 40.784 42.059 0.030 0.000 0.955 303 L HN 0.432 nan 8.230 nan 0.000 0.460 304 G N -0.559 108.341 108.800 0.167 0.000 2.509 304 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 304 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 304 G C 0.623 175.601 174.900 0.130 0.000 1.124 304 G CA 0.684 45.892 45.100 0.180 0.000 0.776 304 G HN 0.293 nan 8.290 nan 0.000 0.547 305 D N -0.018 120.452 120.400 0.116 0.000 2.501 305 D HA 0.096 4.735 4.640 -0.000 0.000 0.224 305 D C -0.007 176.328 176.300 0.058 0.000 1.202 305 D CA -0.404 53.644 54.000 0.081 0.000 0.829 305 D CB 0.281 41.130 40.800 0.083 0.000 1.023 305 D HN 0.215 nan 8.370 nan 0.000 0.499 306 D N 2.229 122.669 120.400 0.066 0.000 2.487 306 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 306 D C -1.158 175.160 176.300 0.031 0.000 1.154 306 D CA -1.093 52.942 54.000 0.059 0.000 0.876 306 D CB 1.864 42.730 40.800 0.109 0.000 1.161 306 D HN -0.011 nan 8.370 nan 0.000 0.478 307 P HA -0.149 nan 4.420 nan 0.000 0.223 307 P C 0.786 178.030 177.300 -0.094 0.000 1.144 307 P CA 1.166 64.247 63.100 -0.031 0.000 0.783 307 P CB 0.422 32.107 31.700 -0.024 0.000 0.771 308 E N -1.760 118.349 120.200 -0.151 0.000 2.391 308 E HA 0.102 4.452 4.350 -0.000 0.000 0.206 308 E C 0.662 176.860 176.600 -0.669 0.000 0.851 308 E CA 0.044 56.179 56.400 -0.442 0.000 1.059 308 E CB 0.300 29.640 29.700 -0.600 0.000 1.065 308 E HN 0.106 nan 8.360 nan 0.000 0.512 309 F N 0.078 120.026 119.950 -0.002 0.000 2.735 309 F HA 0.305 4.832 4.527 -0.000 0.000 0.304 309 F C 1.717 177.563 175.800 0.078 0.000 1.119 309 F CA -0.264 57.765 58.000 0.048 0.000 1.280 309 F CB 0.736 39.762 39.000 0.042 0.000 0.994 309 F HN -0.052 nan 8.300 nan 0.000 0.520 310 S N 0.871 116.650 115.700 0.132 0.000 2.359 310 S HA -0.296 4.174 4.470 -0.000 0.000 0.223 310 S C 2.043 176.697 174.600 0.090 0.000 1.039 310 S CA 2.563 60.821 58.200 0.098 0.000 1.042 310 S CB -0.285 62.945 63.200 0.050 0.000 0.915 310 S HN 0.524 nan 8.310 nan 0.000 0.439 311 D N -1.116 119.332 120.400 0.080 0.000 2.097 311 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 311 D C 1.847 178.196 176.300 0.081 0.000 0.989 311 D CA 1.496 55.535 54.000 0.065 0.000 0.827 311 D CB -0.389 40.444 40.800 0.054 0.000 0.966 311 D HN 0.605 nan 8.370 nan 0.000 0.456 312 Y N 1.120 121.445 120.300 0.042 0.000 2.114 312 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 312 Y C 1.925 177.811 175.900 -0.022 0.000 1.143 312 Y CA 1.894 60.019 58.100 0.042 0.000 1.135 312 Y CB -0.558 37.991 38.460 0.149 0.000 0.980 312 Y HN -0.025 nan 8.280 nan 0.000 0.499 313 N N 0.450 119.119 118.700 -0.052 0.000 2.166 313 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 313 N C 1.875 177.226 175.510 -0.265 0.000 1.019 313 N CA 1.550 54.472 53.050 -0.213 0.000 0.856 313 N CB -0.365 38.124 38.487 0.003 0.000 0.993 313 N HN 0.473 nan 8.380 nan 0.000 0.426 314 R N -0.031 120.392 120.500 -0.127 0.000 2.092 314 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 314 R C 1.958 178.165 176.300 -0.154 0.000 1.119 314 R CA 1.244 57.290 56.100 -0.090 0.000 0.970 314 R CB -0.442 29.853 30.300 -0.008 0.000 0.864 314 R HN 0.193 nan 8.270 nan 0.000 0.440 315 T N 0.879 115.314 114.554 -0.199 0.000 2.746 315 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 315 T C 2.014 176.510 174.700 -0.340 0.000 1.039 315 T CA 1.338 63.315 62.100 -0.204 0.000 1.142 315 T CB -0.133 68.622 68.868 -0.187 0.000 0.866 315 T HN -0.008 nan 8.240 nan 0.000 0.444 316 V N 1.473 121.033 119.914 -0.590 0.000 2.295 316 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 316 V C 2.477 177.959 176.094 -1.020 0.000 1.049 316 V CA 1.670 63.451 62.300 -0.865 0.000 1.024 316 V CB -0.581 30.573 31.823 -1.115 0.000 0.648 316 V HN 0.485 nan 8.190 nan 0.000 0.447 317 M N -0.947 118.156 119.600 -0.829 0.000 2.229 317 M HA -0.148 4.331 4.480 -0.000 0.000 0.264 317 M C 2.422 178.615 176.300 -0.179 0.000 1.063 317 M CA 1.629 56.490 55.300 -0.731 0.000 1.114 317 M CB -0.402 31.776 32.600 -0.703 0.000 1.387 317 M HN 0.195 nan 8.290 nan 0.000 0.420 318 R N 0.131 120.596 120.500 -0.058 0.000 2.092 318 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 318 R C 2.155 178.583 176.300 0.213 0.000 1.119 318 R CA 1.179 57.407 56.100 0.213 0.000 0.970 318 R CB -0.447 29.981 30.300 0.213 0.000 0.864 318 R HN 0.425 nan 8.270 nan 0.000 0.440 319 N N 0.491 119.209 118.700 0.031 0.000 2.043 319 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 319 N C 1.477 177.135 175.510 0.248 0.000 1.037 319 N CA 1.410 54.504 53.050 0.073 0.000 0.851 319 N CB -0.123 38.316 38.487 -0.079 0.000 1.027 319 N HN 0.219 nan 8.380 nan 0.000 0.422 320 W N 1.429 122.791 121.300 0.103 0.000 2.338 320 W HA -0.034 4.626 4.660 -0.000 0.000 0.304 320 W C 2.513 179.234 176.519 0.337 0.000 1.212 320 W CA 1.133 58.620 57.345 0.238 0.000 1.264 320 W CB -1.483 28.111 29.460 0.224 0.000 1.142 320 W HN 0.110 nan 8.180 nan 0.000 0.512 321 T N -0.230 114.628 114.554 0.507 0.000 2.746 321 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 321 T C 2.058 176.826 174.700 0.114 0.000 1.039 321 T CA 2.029 64.279 62.100 0.250 0.000 1.142 321 T CB -0.852 67.920 68.868 -0.160 0.000 0.866 321 T HN 0.266 nan 8.240 nan 0.000 0.444 322 G N 1.322 110.250 108.800 0.214 0.000 2.418 322 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 322 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 322 G C 1.480 176.463 174.900 0.139 0.000 1.158 322 G CA 1.025 46.293 45.100 0.280 0.000 0.771 322 G HN 0.477 nan 8.290 nan 0.000 0.545 323 K N -0.611 119.844 120.400 0.092 0.000 2.026 323 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 323 K C 2.062 178.459 176.600 -0.337 0.000 1.048 323 K CA 1.323 57.518 56.287 -0.152 0.000 0.929 323 K CB -0.285 32.092 32.500 -0.206 0.000 0.713 323 K HN 0.502 nan 8.250 nan 0.000 0.439 324 W N 0.413 121.763 121.300 0.083 0.000 3.077 324 W HA 0.086 4.746 4.660 -0.000 0.000 0.266 324 W C 1.590 178.113 176.519 0.006 0.000 1.300 324 W CA -0.597 56.765 57.345 0.029 0.000 1.586 324 W CB 0.121 29.593 29.460 0.019 0.000 1.103 324 W HN 0.140 nan 8.180 nan 0.000 0.652 325 L N 0.994 122.308 121.223 0.151 0.000 2.093 325 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 325 L C 2.264 179.162 176.870 0.045 0.000 1.085 325 L CA 2.094 56.963 54.840 0.048 0.000 0.755 325 L CB -0.868 41.223 42.059 0.053 0.000 0.904 325 L HN 0.087 nan 8.230 nan 0.000 0.435 326 E N -0.387 119.839 120.200 0.042 0.000 2.031 326 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 326 E C -0.545 176.067 176.600 0.020 0.000 0.994 326 E CA 1.579 57.989 56.400 0.018 0.000 0.800 326 E CB -0.786 28.906 29.700 -0.013 0.000 0.752 326 E HN 0.356 nan 8.360 nan 0.000 0.447 327 P HA -0.077 nan 4.420 nan 0.000 0.218 327 P C 0.998 178.364 177.300 0.111 0.000 1.149 327 P CA 1.486 64.621 63.100 0.058 0.000 0.817 327 P CB 0.035 31.796 31.700 0.103 0.000 0.785 328 T N -0.770 113.881 114.554 0.162 0.000 2.857 328 T HA -0.029 4.320 4.350 -0.000 0.000 0.266 328 T C 1.759 176.499 174.700 0.068 0.000 1.048 328 T CA 0.877 63.088 62.100 0.186 0.000 1.139 328 T CB -0.723 68.231 68.868 0.142 0.000 0.874 328 T HN 0.072 nan 8.240 nan 0.000 0.455 329 I N 1.382 121.965 120.570 0.022 0.000 2.226 329 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 329 I C 2.919 179.048 176.117 0.019 0.000 1.100 329 I CA 1.029 62.328 61.300 -0.002 0.000 1.374 329 I CB -0.447 37.548 38.000 -0.008 0.000 1.057 329 I HN 0.193 nan 8.210 nan 0.000 0.413 330 A N 0.768 123.600 122.820 0.022 0.000 1.940 330 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 330 A C 2.535 180.134 177.584 0.025 0.000 1.176 330 A CA 1.902 53.949 52.037 0.017 0.000 0.631 330 A CB -0.764 18.239 19.000 0.004 0.000 0.814 330 A HN 0.445 nan 8.150 nan 0.000 0.446 331 A N -0.312 122.513 122.820 0.009 0.000 1.877 331 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 331 A C 2.171 179.834 177.584 0.132 0.000 1.186 331 A CA 1.495 53.484 52.037 -0.079 0.000 0.620 331 A CB -0.601 18.189 19.000 -0.349 0.000 0.822 331 A HN 0.466 nan 8.150 nan 0.000 0.443 332 L N -1.061 120.293 121.223 0.218 0.000 2.083 332 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 332 L C 2.807 179.782 176.870 0.177 0.000 1.083 332 L CA 1.538 56.538 54.840 0.267 0.000 0.752 332 L CB -0.436 41.642 42.059 0.031 0.000 0.899 332 L HN 0.461 nan 8.230 nan 0.000 0.433 333 R N 0.295 120.852 120.500 0.096 0.000 2.073 333 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 333 R C 1.753 178.107 176.300 0.090 0.000 1.134 333 R CA 2.066 58.205 56.100 0.065 0.000 0.952 333 R CB -0.169 30.150 30.300 0.032 0.000 0.850 333 R HN 0.307 nan 8.270 nan 0.000 0.433 334 D N -0.181 120.280 120.400 0.102 0.000 2.144 334 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 334 D C 1.499 177.851 176.300 0.088 0.000 0.978 334 D CA 0.856 54.902 54.000 0.077 0.000 0.833 334 D CB -0.322 40.518 40.800 0.066 0.000 0.961 334 D HN 0.191 nan 8.370 nan 0.000 0.470 335 F N 0.980 120.962 119.950 0.054 0.000 2.269 335 F HA -0.151 4.376 4.527 -0.000 0.000 0.301 335 F C 2.057 177.849 175.800 -0.014 0.000 1.082 335 F CA 0.848 58.847 58.000 -0.002 0.000 1.360 335 F CB -0.062 39.058 39.000 0.201 0.000 1.041 335 F HN -0.161 nan 8.300 nan 0.000 0.512 336 M N 0.027 119.719 119.600 0.154 0.000 2.267 336 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 336 M C 2.490 178.857 176.300 0.112 0.000 1.063 336 M CA 1.303 56.755 55.300 0.254 0.000 1.090 336 M CB -2.233 30.480 32.600 0.189 0.000 1.392 336 M HN 0.273 nan 8.290 nan 0.000 0.422 337 G N -0.135 108.630 108.800 -0.057 0.000 2.470 337 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 337 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 337 G C 1.513 176.289 174.900 -0.206 0.000 1.121 337 G CA 0.366 45.413 45.100 -0.088 0.000 0.766 337 G HN 0.413 nan 8.290 nan 0.000 0.553 338 L N -0.318 120.599 121.223 -0.510 0.000 2.201 338 L HA 0.222 4.562 4.340 -0.000 0.000 0.212 338 L C 2.308 178.962 176.870 -0.360 0.000 1.105 338 L CA 1.130 55.549 54.840 -0.702 0.000 0.775 338 L CB -0.512 40.689 42.059 -1.429 0.000 0.913 338 L HN 0.240 nan 8.230 nan 0.000 0.440 339 F N -0.400 119.499 119.950 -0.085 0.000 2.269 339 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 339 F C 2.425 178.258 175.800 0.055 0.000 1.082 339 F CA 1.004 59.046 58.000 0.070 0.000 1.360 339 F CB -0.711 38.342 39.000 0.087 0.000 1.041 339 F HN 0.190 nan 8.300 nan 0.000 0.512 340 A N -0.311 122.612 122.820 0.171 0.000 2.119 340 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 340 A C 2.106 179.763 177.584 0.121 0.000 1.153 340 A CA 0.940 53.051 52.037 0.124 0.000 0.692 340 A CB -0.329 18.717 19.000 0.076 0.000 0.799 340 A HN 0.139 nan 8.150 nan 0.000 0.458 341 K N -0.299 120.175 120.400 0.124 0.000 2.365 341 K HA 0.172 4.491 4.320 -0.000 0.000 0.197 341 K C 0.367 177.203 176.600 0.394 0.000 1.042 341 K CA 0.056 56.461 56.287 0.197 0.000 0.987 341 K CB -0.290 32.263 32.500 0.088 0.000 0.779 341 K HN 0.451 nan 8.250 nan 0.000 0.484 342 L N 2.229 123.636 121.223 0.306 0.000 2.464 342 L HA 0.109 4.449 4.340 -0.000 0.000 0.264 342 L C -2.026 174.964 176.870 0.201 0.000 1.199 342 L CA -1.868 53.087 54.840 0.190 0.000 0.818 342 L CB -0.263 41.841 42.059 0.075 0.000 1.102 342 L HN -0.158 nan 8.230 nan 0.000 0.473 343 P HA 0.097 nan 4.420 nan 0.000 0.271 343 P C -0.725 176.656 177.300 0.135 0.000 1.216 343 P CA -0.290 62.924 63.100 0.190 0.000 0.776 343 P CB 0.738 32.581 31.700 0.238 0.000 0.881 344 A N 3.008 125.889 122.820 0.102 0.000 2.586 344 A HA 0.360 4.680 4.320 -0.000 0.000 0.231 344 A C 1.600 179.212 177.584 0.046 0.000 1.055 344 A CA 0.894 52.973 52.037 0.070 0.000 0.756 344 A CB -1.280 17.753 19.000 0.055 0.000 0.988 344 A HN 0.913 nan 8.150 nan 0.000 0.509 345 G N 1.258 110.074 108.800 0.026 0.000 2.179 345 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 345 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 345 G C 0.980 175.862 174.900 -0.030 0.000 0.977 345 G CA 1.203 46.300 45.100 -0.006 0.000 0.641 345 G HN 1.123 nan 8.290 nan 0.000 0.533 346 T N -0.726 113.827 114.554 -0.001 0.000 2.701 346 T HA 0.242 4.591 4.350 -0.000 0.000 0.263 346 T C 1.205 175.873 174.700 -0.054 0.000 1.040 346 T CA 2.322 64.401 62.100 -0.034 0.000 1.147 346 T CB -0.024 68.895 68.868 0.085 0.000 0.865 346 T HN 0.906 nan 8.240 nan 0.000 0.426 347 T N 0.504 115.053 114.554 -0.008 0.000 2.762 347 T HA 0.507 4.856 4.350 -0.000 0.000 0.301 347 T C -2.299 172.383 174.700 -0.029 0.000 1.299 347 T CA -0.836 61.247 62.100 -0.029 0.000 1.005 347 T CB 1.870 70.730 68.868 -0.012 0.000 1.377 347 T HN 0.321 nan 8.240 nan 0.000 0.504 348 D N 0.033 120.397 120.400 -0.061 0.000 2.592 348 D HA 0.393 5.033 4.640 -0.000 0.000 0.263 348 D C 0.849 177.089 176.300 -0.101 0.000 1.132 348 D CA -0.817 53.147 54.000 -0.061 0.000 0.996 348 D CB 1.033 41.810 40.800 -0.039 0.000 1.442 348 D HN 0.557 nan 8.370 nan 0.000 0.486 349 K N -0.375 119.977 120.400 -0.080 0.000 2.103 349 K HA -0.239 4.080 4.320 -0.000 0.000 0.207 349 K C 1.594 178.156 176.600 -0.062 0.000 1.048 349 K CA 1.670 57.904 56.287 -0.088 0.000 0.930 349 K CB 0.048 32.520 32.500 -0.048 0.000 0.716 349 K HN 0.545 nan 8.250 nan 0.000 0.444 350 E N 0.363 120.542 120.200 -0.035 0.000 2.072 350 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 350 E C 1.700 178.297 176.600 -0.005 0.000 0.985 350 E CA 1.227 57.623 56.400 -0.008 0.000 0.801 350 E CB 0.129 29.826 29.700 -0.005 0.000 0.750 350 E HN 0.384 nan 8.360 nan 0.000 0.452 351 E N 0.267 120.447 120.200 -0.033 0.000 2.077 351 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 351 E C 2.249 178.833 176.600 -0.025 0.000 0.989 351 E CA 1.054 57.436 56.400 -0.029 0.000 0.800 351 E CB -0.085 29.583 29.700 -0.053 0.000 0.746 351 E HN 0.373 nan 8.360 nan 0.000 0.452 352 I N 1.050 121.556 120.570 -0.107 0.000 2.226 352 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 352 I C 2.457 178.581 176.117 0.011 0.000 1.100 352 I CA 1.186 62.402 61.300 -0.140 0.000 1.374 352 I CB -0.412 37.306 38.000 -0.471 0.000 1.057 352 I HN 0.088 nan 8.210 nan 0.000 0.413 353 T N 0.770 115.327 114.554 0.005 0.000 2.708 353 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 353 T C 2.095 176.914 174.700 0.199 0.000 1.037 353 T CA 1.450 63.592 62.100 0.070 0.000 1.146 353 T CB -0.371 68.561 68.868 0.106 0.000 0.865 353 T HN 0.473 nan 8.240 nan 0.000 0.435 354 A N 1.965 124.895 122.820 0.183 0.000 1.908 354 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 354 A C 2.598 180.308 177.584 0.209 0.000 1.181 354 A CA 2.306 54.466 52.037 0.205 0.000 0.627 354 A CB -0.960 18.102 19.000 0.104 0.000 0.818 354 A HN 0.616 nan 8.150 nan 0.000 0.445 355 S N -0.287 115.521 115.700 0.179 0.000 2.402 355 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 355 S C 1.887 176.681 174.600 0.324 0.000 1.021 355 S CA 1.327 59.654 58.200 0.211 0.000 0.974 355 S CB -0.622 62.685 63.200 0.178 0.000 0.800 355 S HN 0.441 nan 8.310 nan 0.000 0.484 356 L N -0.654 120.746 121.223 0.295 0.000 2.056 356 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 356 L C 2.552 179.472 176.870 0.082 0.000 1.078 356 L CA 1.457 56.380 54.840 0.138 0.000 0.749 356 L CB -0.580 41.404 42.059 -0.124 0.000 0.901 356 L HN 0.288 nan 8.230 nan 0.000 0.433 357 Y N -0.182 120.190 120.300 0.120 0.000 2.274 357 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 357 Y C 2.796 178.774 175.900 0.130 0.000 1.145 357 Y CA 0.997 59.164 58.100 0.112 0.000 1.203 357 Y CB -0.073 38.437 38.460 0.084 0.000 0.984 357 Y HN 0.038 nan 8.280 nan 0.000 0.533 358 R N -0.714 119.953 120.500 0.278 0.000 2.081 358 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 358 R C 2.116 178.543 176.300 0.211 0.000 1.131 358 R CA 1.622 57.847 56.100 0.207 0.000 0.960 358 R CB -0.653 29.739 30.300 0.152 0.000 0.856 358 R HN 0.199 nan 8.270 nan 0.000 0.436 359 V N 0.414 120.459 119.914 0.218 0.000 2.358 359 V HA -0.178 3.941 4.120 -0.000 0.000 0.246 359 V C 2.327 178.577 176.094 0.259 0.000 1.047 359 V CA 1.398 63.826 62.300 0.214 0.000 1.035 359 V CB -0.204 31.751 31.823 0.220 0.000 0.658 359 V HN 0.111 nan 8.190 nan 0.000 0.452 360 V N 0.153 120.212 119.914 0.242 0.000 2.358 360 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 360 V C 2.255 178.595 176.094 0.411 0.000 1.047 360 V CA 2.055 64.548 62.300 0.321 0.000 1.035 360 V CB -0.651 31.301 31.823 0.214 0.000 0.658 360 V HN 0.539 nan 8.190 nan 0.000 0.452 361 D N 0.025 120.620 120.400 0.324 0.000 2.144 361 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 361 D C 1.893 178.340 176.300 0.245 0.000 0.978 361 D CA 1.227 55.387 54.000 0.266 0.000 0.833 361 D CB -0.304 40.626 40.800 0.217 0.000 0.961 361 D HN 0.402 nan 8.370 nan 0.000 0.470 362 D N -0.516 120.046 120.400 0.270 0.000 2.144 362 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 362 D C 1.830 178.353 176.300 0.373 0.000 0.978 362 D CA 0.441 54.602 54.000 0.269 0.000 0.833 362 D CB -0.349 40.613 40.800 0.269 0.000 0.961 362 D HN 0.325 nan 8.370 nan 0.000 0.470 363 W N 1.611 123.079 121.300 0.281 0.000 2.381 363 W HA -0.028 4.631 4.660 -0.000 0.000 0.301 363 W C 2.001 178.730 176.519 0.350 0.000 1.205 363 W CA 0.872 58.446 57.345 0.381 0.000 1.285 363 W CB -0.456 29.128 29.460 0.208 0.000 1.133 363 W HN -0.153 nan 8.180 nan 0.000 0.521 364 I N 0.734 121.350 120.570 0.077 0.000 2.286 364 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 364 I C 2.364 178.407 176.117 -0.123 0.000 1.115 364 I CA 1.433 62.634 61.300 -0.165 0.000 1.392 364 I CB -0.487 37.549 38.000 0.060 0.000 1.065 364 I HN -0.023 nan 8.210 nan 0.000 0.418 365 E N 0.676 120.872 120.200 -0.006 0.000 2.046 365 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 365 E C 1.680 178.222 176.600 -0.096 0.000 0.982 365 E CA 1.223 57.606 56.400 -0.028 0.000 0.800 365 E CB -0.336 29.380 29.700 0.026 0.000 0.756 365 E HN 0.445 nan 8.360 nan 0.000 0.449 366 D N -1.022 119.318 120.400 -0.100 0.000 2.277 366 D HA -0.039 4.600 4.640 -0.000 0.000 0.208 366 D C 1.082 177.020 176.300 -0.603 0.000 0.962 366 D CA 0.848 54.635 54.000 -0.356 0.000 0.865 366 D CB 0.112 40.625 40.800 -0.478 0.000 0.939 366 D HN 0.270 nan 8.370 nan 0.000 0.510 367 Y N -0.557 119.645 120.300 -0.163 0.000 3.116 367 Y HA 0.394 4.943 4.550 -0.000 0.000 0.220 367 Y C 2.176 177.836 175.900 -0.400 0.000 0.965 367 Y CA -0.019 57.961 58.100 -0.199 0.000 1.476 367 Y CB -0.742 37.668 38.460 -0.083 0.000 1.493 367 Y HN -0.141 nan 8.280 nan 0.000 0.423 368 A N 0.982 123.493 122.820 -0.515 0.000 1.892 368 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 368 A C 2.292 179.785 177.584 -0.152 0.000 1.188 368 A CA 2.965 54.753 52.037 -0.414 0.000 0.631 368 A CB -1.334 17.222 19.000 -0.740 0.000 0.822 368 A HN 0.532 nan 8.150 nan 0.000 0.447 369 S N -0.524 115.062 115.700 -0.189 0.000 2.419 369 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 369 S C 1.801 176.306 174.600 -0.158 0.000 1.016 369 S CA 1.055 59.181 58.200 -0.124 0.000 0.974 369 S CB -0.420 62.716 63.200 -0.107 0.000 0.786 369 S HN 0.526 nan 8.310 nan 0.000 0.492 370 R N 1.744 122.061 120.500 -0.305 0.000 2.189 370 R HA 0.134 4.474 4.340 -0.000 0.000 0.223 370 R C 1.927 178.078 176.300 -0.248 0.000 1.092 370 R CA 1.215 57.056 56.100 -0.433 0.000 0.989 370 R CB -0.889 28.710 30.300 -1.168 0.000 0.876 370 R HN 0.840 nan 8.270 nan 0.000 0.457 371 I N -2.679 117.824 120.570 -0.112 0.000 4.050 371 I HA 0.247 4.417 4.170 -0.000 0.000 0.327 371 I C -0.977 175.174 176.117 0.058 0.000 1.473 371 I CA -0.269 61.049 61.300 0.030 0.000 1.124 371 I CB 0.427 38.511 38.000 0.140 0.000 1.129 371 I HN -0.215 nan 8.210 nan 0.000 0.428 372 D N 1.613 122.030 120.400 0.027 0.000 2.907 372 D HA -0.261 4.379 4.640 -0.000 0.000 0.226 372 D C -0.253 176.087 176.300 0.067 0.000 1.141 372 D CA 0.804 54.819 54.000 0.027 0.000 0.779 372 D CB -1.676 39.129 40.800 0.010 0.000 1.095 372 D HN 0.526 nan 8.370 nan 0.000 0.430 373 F N 1.656 121.597 119.950 -0.015 0.000 2.472 373 F HA 0.199 4.725 4.527 -0.000 0.000 0.364 373 F C 0.753 176.564 175.800 0.018 0.000 1.090 373 F CA -0.432 57.585 58.000 0.028 0.000 1.188 373 F CB 0.634 39.675 39.000 0.068 0.000 1.105 373 F HN -0.336 nan 8.300 nan 0.000 0.536 374 K N 6.830 126.879 120.400 -0.585 0.000 2.127 374 K HA 0.331 4.650 4.320 -0.000 0.000 0.261 374 K C -0.247 176.143 176.600 -0.350 0.000 1.129 374 K CA -0.070 56.004 56.287 -0.355 0.000 0.993 374 K CB 0.060 32.399 32.500 -0.269 0.000 1.410 374 K HN 0.608 nan 8.250 nan 0.000 0.380 375 A N 2.336 125.151 122.820 -0.008 0.000 2.331 375 A HA 0.168 4.488 4.320 -0.000 0.000 0.283 375 A C -0.207 177.491 177.584 0.189 0.000 1.142 375 A CA -0.541 51.659 52.037 0.270 0.000 0.812 375 A CB 0.395 19.735 19.000 0.566 0.000 1.074 375 A HN 0.519 nan 8.150 nan 0.000 0.497 376 D N 2.438 122.955 120.400 0.195 0.000 2.454 376 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 376 D C 1.422 177.841 176.300 0.199 0.000 1.081 376 D CA -0.444 53.649 54.000 0.154 0.000 0.864 376 D CB 0.725 41.589 40.800 0.107 0.000 1.040 376 D HN 0.680 nan 8.370 nan 0.000 0.517 377 R N 3.291 123.929 120.500 0.229 0.000 2.091 377 R HA -0.167 4.172 4.340 -0.000 0.000 0.238 377 R C 0.977 177.431 176.300 0.257 0.000 1.136 377 R CA 1.643 57.908 56.100 0.276 0.000 0.959 377 R CB -0.410 30.103 30.300 0.356 0.000 0.856 377 R HN 0.322 nan 8.270 nan 0.000 0.437 378 D N 0.577 121.151 120.400 0.290 0.000 2.183 378 D HA -0.182 4.457 4.640 -0.000 0.000 0.203 378 D C 1.792 178.162 176.300 0.117 0.000 0.969 378 D CA 0.854 55.017 54.000 0.272 0.000 0.842 378 D CB -0.313 40.643 40.800 0.260 0.000 0.957 378 D HN 0.476 nan 8.370 nan 0.000 0.484 379 Q N 0.309 120.172 119.800 0.105 0.000 2.119 379 Q HA -0.030 4.309 4.340 -0.000 0.000 0.201 379 Q C 2.596 178.624 176.000 0.046 0.000 0.972 379 Q CA 0.771 56.617 55.803 0.072 0.000 0.847 379 Q CB 0.062 28.848 28.738 0.080 0.000 0.903 379 Q HN 0.378 nan 8.270 nan 0.000 0.433 380 I N -0.278 120.326 120.570 0.055 0.000 2.202 380 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 380 I C 2.196 178.272 176.117 -0.068 0.000 1.091 380 I CA 0.822 62.133 61.300 0.018 0.000 1.368 380 I CB -0.252 37.781 38.000 0.056 0.000 1.058 380 I HN 0.031 nan 8.210 nan 0.000 0.410 381 V N 0.991 120.814 119.914 -0.152 0.000 2.295 381 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 381 V C 2.417 178.419 176.094 -0.154 0.000 1.049 381 V CA 1.867 63.998 62.300 -0.282 0.000 1.024 381 V CB -0.685 30.715 31.823 -0.704 0.000 0.648 381 V HN 0.381 nan 8.190 nan 0.000 0.447 382 K N 0.163 120.519 120.400 -0.074 0.000 2.097 382 K HA -0.141 4.178 4.320 -0.000 0.000 0.206 382 K C 2.273 178.859 176.600 -0.023 0.000 1.049 382 K CA 1.454 57.726 56.287 -0.025 0.000 0.933 382 K CB -0.405 32.104 32.500 0.015 0.000 0.717 382 K HN 0.491 nan 8.250 nan 0.000 0.442 383 A N 0.871 123.678 122.820 -0.021 0.000 1.930 383 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 383 A C 2.336 179.905 177.584 -0.025 0.000 1.175 383 A CA 1.303 53.332 52.037 -0.013 0.000 0.627 383 A CB -0.484 18.514 19.000 -0.003 0.000 0.815 383 A HN 0.068 nan 8.150 nan 0.000 0.443 384 V N 0.092 119.974 119.914 -0.053 0.000 2.323 384 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 384 V C 2.464 178.530 176.094 -0.047 0.000 1.041 384 V CA 1.700 63.963 62.300 -0.062 0.000 1.025 384 V CB -0.743 31.004 31.823 -0.126 0.000 0.656 384 V HN 0.571 nan 8.190 nan 0.000 0.451 385 L N 0.474 121.660 121.223 -0.060 0.000 2.261 385 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 385 L C 2.583 179.444 176.870 -0.014 0.000 1.114 385 L CA 1.219 56.034 54.840 -0.041 0.000 0.777 385 L CB -0.764 41.269 42.059 -0.044 0.000 0.910 385 L HN 0.385 nan 8.230 nan 0.000 0.440 386 A N 0.235 123.050 122.820 -0.009 0.000 2.125 386 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 386 A C 2.284 179.874 177.584 0.010 0.000 1.156 386 A CA 1.492 53.530 52.037 0.002 0.000 0.671 386 A CB -0.811 18.191 19.000 0.002 0.000 0.794 386 A HN 0.456 nan 8.150 nan 0.000 0.459 387 G N -1.003 107.806 108.800 0.015 0.000 2.712 387 G HA2 0.252 4.212 3.960 -0.000 0.000 0.212 387 G HA3 0.252 4.212 3.960 -0.000 0.000 0.212 387 G C 0.552 175.477 174.900 0.041 0.000 1.142 387 G CA -0.292 44.825 45.100 0.029 0.000 0.789 387 G HN 0.413 nan 8.290 nan 0.000 0.535 388 L N 1.315 122.561 121.223 0.039 0.000 2.462 388 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 388 L C 0.632 177.526 176.870 0.039 0.000 1.166 388 L CA 0.061 54.931 54.840 0.050 0.000 0.880 388 L CB 0.812 42.883 42.059 0.020 0.000 1.142 388 L HN 0.107 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.429 120.400 0.048 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.308 56.287 0.036 0.000 0.838 389 K CB 0.000 32.520 32.500 0.033 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543