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 1gh7_1_B DATA FIRST_RESID 1 DATA SEQUENCE EETIPLQTLR cYNDYTSHIT cRWADTQDAQ RLVNVTLIRR VNEDLLEPVS DATA SEQUENCE cDLSDDMPWS AcPHPRcVPR RcVIPCQSFV VTDVDYFSFQ PDRPLGTRLT DATA SEQUENCE VTLTQHVQPP EPRDLQISTD QDHFLLTWSV ALGSPQSHWL SPGDLEFEVV DATA SEQUENCE YKRLQDSWED AAILLSNTSQ ATLGPEHLMP SSTYVARVRT RLAPGSRLSG DATA SEQUENCE RPSKWSPEVC WDSQPGDEAQ PQNLEcFFDG AAVLScSWEV RKEVASSVSF DATA SEQUENCE GLFYKPSPXX XXXXXXREEE cSPVLREGLG SLHTRHHcQI PVPDPATHGQ DATA SEQUENCE YIVSVQPRRA EKHIKSSVNI QMAPPSLQVT KDGDSYSLRW ETMKMRYEHI DATA SEQUENCE DHTFEIQYRK DTATWKDSKT ETLQNAHSMA LPALEPSTRY WARVRVRTSR DATA SEQUENCE TGYNGIWSEW SEARSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.618 176.600 0.030 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.733 29.700 0.055 0.000 0.812 2 E N -0.193 120.019 120.200 0.021 0.000 2.950 2 E HA -0.372 3.975 4.350 -0.006 0.000 0.208 2 E C 0.346 176.947 176.600 0.001 0.000 0.906 2 E CA 2.033 58.440 56.400 0.011 0.000 1.607 2 E CB -1.403 28.302 29.700 0.009 0.000 1.582 2 E HN 0.343 nan 8.360 nan 0.000 0.440 3 T N 2.173 116.725 114.554 -0.005 0.000 2.596 3 T HA -0.045 4.301 4.350 -0.006 0.000 0.252 3 T C 1.457 176.122 174.700 -0.058 0.000 1.033 3 T CA 0.721 62.801 62.100 -0.034 0.000 1.215 3 T CB -0.129 68.716 68.868 -0.038 0.000 1.011 3 T HN 0.235 nan 8.240 nan 0.000 0.498 4 I N 7.237 127.773 120.570 -0.058 0.000 2.103 4 I HA -0.245 3.921 4.170 -0.006 0.000 0.241 4 I C -0.154 175.914 176.117 -0.082 0.000 1.036 4 I CA 1.629 62.900 61.300 -0.047 0.000 1.300 4 I CB -1.384 36.597 38.000 -0.031 0.000 1.010 4 I HN 0.571 nan 8.210 nan 0.000 0.406 5 P HA -0.197 nan 4.420 nan 0.000 0.216 5 P C 1.939 179.042 177.300 -0.328 0.000 1.150 5 P CA 1.560 64.397 63.100 -0.438 0.000 0.843 5 P CB -0.110 30.752 31.700 -1.397 0.000 0.787 6 L N 0.110 121.207 121.223 -0.209 0.000 2.027 6 L HA -0.115 4.221 4.340 -0.006 0.000 0.206 6 L C 2.799 179.731 176.870 0.103 0.000 1.074 6 L CA 1.822 56.739 54.840 0.128 0.000 0.745 6 L CB -1.791 40.343 42.059 0.125 0.000 0.898 6 L HN 0.048 nan 8.230 nan 0.000 0.433 7 Q N -0.966 118.862 119.800 0.048 0.000 2.062 7 Q HA -0.221 4.115 4.340 -0.006 0.000 0.209 7 Q C 0.633 176.679 176.000 0.077 0.000 0.996 7 Q CA 2.013 57.848 55.803 0.053 0.000 0.859 7 Q CB -0.035 28.721 28.738 0.030 0.000 0.920 7 Q HN 0.350 nan 8.270 nan 0.000 0.415 8 T N 1.324 115.932 114.554 0.089 0.000 3.262 8 T HA 0.411 4.758 4.350 -0.006 0.000 0.374 8 T C -1.136 173.685 174.700 0.201 0.000 1.504 8 T CA -0.414 61.760 62.100 0.123 0.000 1.158 8 T CB -0.165 68.762 68.868 0.099 0.000 1.157 8 T HN 0.199 nan 8.240 nan 0.000 0.644 9 L N 5.102 126.442 121.223 0.196 0.000 2.541 9 L HA 0.622 4.958 4.340 -0.006 0.000 0.266 9 L C -1.658 175.281 176.870 0.115 0.000 0.966 9 L CA -0.544 54.441 54.840 0.241 0.000 0.871 9 L CB 1.559 43.782 42.059 0.274 0.000 1.232 9 L HN 0.448 nan 8.230 nan 0.000 0.408 10 R N 4.032 124.619 120.500 0.146 0.000 2.561 10 R HA 0.537 4.874 4.340 -0.006 0.000 0.297 10 R C -1.248 174.978 176.300 -0.124 0.000 0.969 10 R CA -0.481 55.581 56.100 -0.064 0.000 0.879 10 R CB 1.758 32.091 30.300 0.055 0.000 1.178 10 R HN 0.626 nan 8.270 nan 0.000 0.445 11 c N 3.825 122.125 118.600 -0.501 0.000 2.321 11 c HA 0.481 5.047 4.570 -0.006 0.000 0.323 11 c C -0.771 172.946 174.090 -0.622 0.000 1.191 11 c CA -0.953 55.134 56.329 -0.403 0.000 1.455 11 c CB -0.688 41.524 42.510 -0.497 0.000 2.083 11 c HN 0.610 nan 8.230 nan 0.000 0.442 12 Y N 3.315 123.386 120.300 -0.383 0.000 2.342 12 Y HA 0.495 5.041 4.550 -0.006 0.000 0.334 12 Y C 0.532 176.307 175.900 -0.209 0.000 1.067 12 Y CA -0.280 57.550 58.100 -0.450 0.000 1.128 12 Y CB 1.093 39.010 38.460 -0.905 0.000 1.200 12 Y HN 0.804 nan 8.280 nan 0.000 0.464 13 N N -0.001 118.676 118.700 -0.039 0.000 2.761 13 N HA 0.652 5.388 4.740 -0.006 0.000 0.283 13 N C -2.193 173.212 175.510 -0.176 0.000 1.377 13 N CA -0.982 51.981 53.050 -0.145 0.000 0.791 13 N CB 2.044 40.337 38.487 -0.323 0.000 1.540 13 N HN 0.398 nan 8.380 nan 0.000 0.539 14 D N -2.083 118.149 120.400 -0.279 0.000 2.780 14 D HA 0.163 4.800 4.640 -0.006 0.000 0.242 14 D C -1.360 174.788 176.300 -0.254 0.000 1.135 14 D CA -0.565 53.346 54.000 -0.148 0.000 0.859 14 D CB 0.443 41.240 40.800 -0.005 0.000 1.530 14 D HN 0.460 nan 8.370 nan 0.000 0.493 15 Y N 1.737 121.877 120.300 -0.266 0.000 2.823 15 Y HA 0.172 4.718 4.550 -0.006 0.000 0.345 15 Y C 0.756 176.724 175.900 0.114 0.000 1.154 15 Y CA 0.371 58.423 58.100 -0.080 0.000 2.010 15 Y CB -0.811 37.654 38.460 0.009 0.000 2.099 15 Y HN 0.552 nan 8.280 nan 0.000 0.409 16 T N -2.407 112.316 114.554 0.281 0.000 3.498 16 T HA 0.114 4.461 4.350 -0.006 0.000 0.159 16 T C -0.094 174.866 174.700 0.432 0.000 0.832 16 T CA 0.187 62.460 62.100 0.289 0.000 0.896 16 T CB 0.682 69.654 68.868 0.174 0.000 1.098 16 T HN 0.062 nan 8.240 nan 0.000 0.281 17 S N 1.366 117.344 115.700 0.464 0.000 2.653 17 S HA 0.235 4.701 4.470 -0.006 0.000 0.155 17 S C -1.581 173.286 174.600 0.446 0.000 0.868 17 S CA -0.419 58.056 58.200 0.459 0.000 0.958 17 S CB -0.466 62.867 63.200 0.221 0.000 1.694 17 S HN 0.611 nan 8.310 nan 0.000 0.550 18 H N 1.543 120.803 119.070 0.317 0.000 3.267 18 H HA 0.345 4.898 4.556 -0.006 0.000 0.319 18 H C -1.913 173.510 175.328 0.157 0.000 1.191 18 H CA -0.278 55.888 56.048 0.196 0.000 1.562 18 H CB 0.892 30.727 29.762 0.123 0.000 2.076 18 H HN 0.552 nan 8.280 nan 0.000 0.429 19 I N 4.957 125.545 120.570 0.031 0.000 2.410 19 I HA 0.354 4.521 4.170 -0.006 0.000 0.286 19 I C -1.016 175.085 176.117 -0.026 0.000 1.009 19 I CA -0.200 61.120 61.300 0.034 0.000 1.111 19 I CB 1.474 39.608 38.000 0.222 0.000 1.262 19 I HN 0.375 nan 8.210 nan 0.000 0.443 20 T N 6.365 120.936 114.554 0.028 0.000 2.794 20 T HA 0.432 4.778 4.350 -0.006 0.000 0.280 20 T C -0.664 174.226 174.700 0.316 0.000 0.987 20 T CA -0.301 61.886 62.100 0.145 0.000 0.993 20 T CB 0.962 69.976 68.868 0.243 0.000 0.939 20 T HN 0.561 nan 8.240 nan 0.000 0.449 21 c N 3.074 121.797 118.600 0.205 0.000 2.456 21 c HA 0.707 5.273 4.570 -0.006 0.000 0.325 21 c C 0.252 174.475 174.090 0.222 0.000 1.217 21 c CA -0.891 55.560 56.329 0.205 0.000 1.687 21 c CB 0.860 43.367 42.510 -0.005 0.000 2.270 21 c HN 0.827 nan 8.230 nan 0.000 0.499 22 R N 2.404 123.071 120.500 0.277 0.000 2.514 22 R HA 0.536 4.872 4.340 -0.006 0.000 0.296 22 R C -1.121 175.329 176.300 0.249 0.000 1.012 22 R CA -0.333 55.804 56.100 0.062 0.000 0.897 22 R CB 1.593 31.707 30.300 -0.310 0.000 1.184 22 R HN 0.932 nan 8.270 nan 0.000 0.440 23 W N 1.144 122.466 121.300 0.036 0.000 3.039 23 W HA 0.845 5.501 4.660 -0.006 0.000 0.354 23 W C -1.795 174.724 176.519 0.000 0.000 1.206 23 W CA -1.143 56.237 57.345 0.059 0.000 1.134 23 W CB 1.072 30.647 29.460 0.192 0.000 1.493 23 W HN 0.591 nan 8.180 nan 0.000 0.591 24 A N 0.659 123.566 122.820 0.144 0.000 2.564 24 A HA 0.663 4.979 4.320 -0.006 0.000 0.288 24 A C -2.017 175.619 177.584 0.086 0.000 1.164 24 A CA -0.354 51.619 52.037 -0.106 0.000 0.712 24 A CB 2.230 21.184 19.000 -0.076 0.000 1.303 24 A HN 0.559 nan 8.150 nan 0.000 0.418 25 D N -1.095 119.291 120.400 -0.023 0.000 2.581 25 D HA 0.570 5.206 4.640 -0.006 0.000 0.232 25 D C -0.737 175.560 176.300 -0.005 0.000 1.143 25 D CA 0.086 54.114 54.000 0.046 0.000 0.881 25 D CB 2.213 43.072 40.800 0.098 0.000 1.500 25 D HN 0.490 nan 8.370 nan 0.000 0.458 26 T N 1.017 115.572 114.554 0.002 0.000 2.780 26 T HA 0.116 4.462 4.350 -0.006 0.000 0.294 26 T C 1.058 175.754 174.700 -0.006 0.000 0.949 26 T CA 0.010 62.105 62.100 -0.007 0.000 1.074 26 T CB 0.988 69.853 68.868 -0.006 0.000 0.910 26 T HN 0.427 nan 8.240 nan 0.000 0.501 27 Q N 2.746 122.537 119.800 -0.014 0.000 2.234 27 Q HA -0.168 4.169 4.340 -0.006 0.000 0.206 27 Q C 0.909 176.906 176.000 -0.005 0.000 0.980 27 Q CA 2.257 58.052 55.803 -0.013 0.000 0.869 27 Q CB 0.121 28.848 28.738 -0.018 0.000 0.912 27 Q HN 0.798 nan 8.270 nan 0.000 0.436 28 D N -0.215 120.183 120.400 -0.004 0.000 2.091 28 D HA -0.096 4.540 4.640 -0.006 0.000 0.199 28 D C 1.680 177.981 176.300 0.003 0.000 0.980 28 D CA 1.442 55.441 54.000 -0.001 0.000 0.831 28 D CB -0.301 40.498 40.800 -0.002 0.000 0.987 28 D HN 0.358 nan 8.370 nan 0.000 0.460 29 A N 0.656 123.478 122.820 0.004 0.000 2.024 29 A HA -0.253 4.063 4.320 -0.006 0.000 0.220 29 A C 2.003 179.596 177.584 0.015 0.000 1.164 29 A CA 1.278 53.321 52.037 0.009 0.000 0.643 29 A CB -0.583 18.422 19.000 0.008 0.000 0.806 29 A HN 0.197 nan 8.150 nan 0.000 0.451 30 Q N -0.369 119.440 119.800 0.015 0.000 2.112 30 Q HA -0.236 4.100 4.340 -0.006 0.000 0.206 30 Q C 1.947 177.958 176.000 0.017 0.000 0.987 30 Q CA 1.814 57.629 55.803 0.020 0.000 0.858 30 Q CB -0.249 28.497 28.738 0.013 0.000 0.905 30 Q HN 0.899 nan 8.270 nan 0.000 0.420 31 R N -0.255 120.252 120.500 0.011 0.000 2.328 31 R HA 0.035 4.372 4.340 -0.006 0.000 0.200 31 R C 1.355 177.662 176.300 0.012 0.000 0.983 31 R CA 0.452 56.558 56.100 0.010 0.000 1.062 31 R CB 0.082 30.386 30.300 0.006 0.000 0.956 31 R HN 0.225 nan 8.270 nan 0.000 0.479 32 L N -0.510 120.721 121.223 0.014 0.000 2.678 32 L HA 0.307 4.644 4.340 -0.006 0.000 0.211 32 L C -0.030 176.851 176.870 0.019 0.000 1.043 32 L CA -0.142 54.707 54.840 0.014 0.000 0.881 32 L CB 0.883 42.949 42.059 0.011 0.000 1.361 32 L HN -0.105 nan 8.230 nan 0.000 0.484 33 V N -0.208 119.720 119.914 0.023 0.000 2.971 33 V HA 0.493 4.609 4.120 -0.006 0.000 0.309 33 V C -1.227 174.894 176.094 0.045 0.000 1.130 33 V CA -0.811 61.508 62.300 0.031 0.000 0.964 33 V CB 2.218 34.057 31.823 0.028 0.000 1.029 33 V HN 0.107 nan 8.190 nan 0.000 0.427 34 N N 0.801 119.536 118.700 0.059 0.000 2.238 34 N HA 0.796 5.532 4.740 -0.006 0.000 0.302 34 N C -1.296 174.281 175.510 0.111 0.000 1.072 34 N CA -0.216 52.887 53.050 0.087 0.000 0.792 34 N CB 2.466 41.002 38.487 0.080 0.000 1.425 34 N HN 0.476 nan 8.380 nan 0.000 0.478 35 V N 0.690 120.705 119.914 0.168 0.000 2.864 35 V HA 0.603 4.720 4.120 -0.006 0.000 0.314 35 V C -0.043 176.220 176.094 0.283 0.000 1.073 35 V CA -0.591 61.822 62.300 0.188 0.000 0.956 35 V CB 2.174 34.085 31.823 0.146 0.000 1.023 35 V HN 0.612 nan 8.190 nan 0.000 0.435 36 T N 3.902 118.583 114.554 0.212 0.000 2.829 36 T HA 0.528 4.874 4.350 -0.006 0.000 0.280 36 T C -0.600 174.139 174.700 0.065 0.000 0.999 36 T CA -0.368 61.855 62.100 0.205 0.000 0.983 36 T CB 1.528 70.474 68.868 0.131 0.000 0.968 36 T HN 0.453 nan 8.240 nan 0.000 0.446 37 L N 4.007 125.240 121.223 0.017 0.000 2.456 37 L HA 0.519 4.855 4.340 -0.006 0.000 0.272 37 L C -0.804 175.949 176.870 -0.194 0.000 1.189 37 L CA 0.169 54.782 54.840 -0.377 0.000 0.846 37 L CB -0.133 41.782 42.059 -0.240 0.000 1.111 37 L HN 0.592 nan 8.230 nan 0.000 0.475 38 I N 4.794 125.195 120.570 -0.281 0.000 2.619 38 I HA 0.455 4.621 4.170 -0.006 0.000 0.292 38 I C -0.469 175.550 176.117 -0.165 0.000 1.100 38 I CA -0.832 60.379 61.300 -0.149 0.000 1.043 38 I CB 2.091 40.002 38.000 -0.148 0.000 1.239 38 I HN 0.603 nan 8.210 nan 0.000 0.420 39 R N 3.828 124.217 120.500 -0.185 0.000 2.589 39 R HA 0.546 4.882 4.340 -0.006 0.000 0.293 39 R C -0.681 175.433 176.300 -0.311 0.000 0.963 39 R CA -0.852 54.983 56.100 -0.442 0.000 0.905 39 R CB 1.598 31.682 30.300 -0.360 0.000 1.144 39 R HN 0.470 nan 8.270 nan 0.000 0.459 40 R N 3.219 123.510 120.500 -0.348 0.000 2.196 40 R HA 0.153 4.490 4.340 -0.006 0.000 0.340 40 R C 0.335 176.552 176.300 -0.138 0.000 1.043 40 R CA -0.093 55.909 56.100 -0.164 0.000 0.883 40 R CB 0.874 31.151 30.300 -0.039 0.000 1.078 40 R HN 0.576 nan 8.270 nan 0.000 0.462 41 V N 3.697 123.548 119.914 -0.105 0.000 2.255 41 V HA -0.133 3.983 4.120 -0.006 0.000 0.243 41 V C 1.215 177.276 176.094 -0.055 0.000 1.038 41 V CA 2.140 64.389 62.300 -0.085 0.000 1.008 41 V CB -0.360 31.420 31.823 -0.071 0.000 0.645 41 V HN 0.952 nan 8.190 nan 0.000 0.449 42 N N -3.175 115.499 118.700 -0.043 0.000 2.121 42 N HA 0.056 4.793 4.740 -0.006 0.000 0.254 42 N C 0.986 176.479 175.510 -0.029 0.000 1.140 42 N CA 0.647 53.681 53.050 -0.027 0.000 0.785 42 N CB 1.263 39.731 38.487 -0.031 0.000 1.564 42 N HN 0.398 nan 8.380 nan 0.000 0.536 43 E N 0.243 120.418 120.200 -0.041 0.000 3.807 43 E HA 0.012 4.358 4.350 -0.006 0.000 0.198 43 E C -0.727 175.841 176.600 -0.053 0.000 1.253 43 E CA 0.105 56.475 56.400 -0.049 0.000 1.158 43 E CB -0.655 29.020 29.700 -0.042 0.000 2.770 43 E HN -0.031 nan 8.360 nan 0.000 0.897 44 D N 0.637 121.010 120.400 -0.045 0.000 2.371 44 D HA 0.090 4.727 4.640 -0.006 0.000 0.234 44 D C 0.454 176.729 176.300 -0.042 0.000 1.049 44 D CA 0.748 54.723 54.000 -0.042 0.000 0.907 44 D CB -0.286 40.493 40.800 -0.035 0.000 0.891 44 D HN 0.191 nan 8.370 nan 0.000 0.531 45 L N 0.654 121.850 121.223 -0.046 0.000 2.598 45 L HA 0.688 5.024 4.340 -0.006 0.000 0.241 45 L C 0.722 177.558 176.870 -0.057 0.000 1.244 45 L CA -0.271 54.542 54.840 -0.046 0.000 1.198 45 L CB -0.727 41.305 42.059 -0.045 0.000 1.448 45 L HN 0.231 nan 8.230 nan 0.000 0.406 46 L N 0.763 121.952 121.223 -0.056 0.000 2.384 46 L HA 0.537 4.873 4.340 -0.006 0.000 0.258 46 L C 0.643 177.479 176.870 -0.057 0.000 1.266 46 L CA -0.254 54.545 54.840 -0.068 0.000 1.162 46 L CB -0.984 41.038 42.059 -0.062 0.000 1.375 46 L HN 0.862 nan 8.230 nan 0.000 0.420 47 E N 4.816 124.980 120.200 -0.061 0.000 2.257 47 E HA 0.329 4.675 4.350 -0.006 0.000 0.278 47 E C -2.139 174.441 176.600 -0.033 0.000 1.049 47 E CA -1.695 54.681 56.400 -0.040 0.000 0.876 47 E CB 1.146 30.823 29.700 -0.038 0.000 1.035 47 E HN 0.639 nan 8.360 nan 0.000 0.419 48 P HA -0.013 nan 4.420 nan 0.000 0.272 48 P C -0.761 176.561 177.300 0.036 0.000 1.240 48 P CA -0.212 62.891 63.100 0.006 0.000 0.791 48 P CB 0.894 32.605 31.700 0.018 0.000 0.978 49 V N 0.753 120.705 119.914 0.064 0.000 2.555 49 V HA 0.277 4.393 4.120 -0.006 0.000 0.302 49 V C 0.657 176.830 176.094 0.131 0.000 1.038 49 V CA -0.569 61.798 62.300 0.111 0.000 0.887 49 V CB 1.511 33.429 31.823 0.157 0.000 0.991 49 V HN 0.633 nan 8.190 nan 0.000 0.434 50 S N 3.010 118.781 115.700 0.120 0.000 2.545 50 S HA 0.468 4.934 4.470 -0.006 0.000 0.275 50 S C -0.448 174.234 174.600 0.136 0.000 1.299 50 S CA -0.273 57.995 58.200 0.113 0.000 1.048 50 S CB 0.099 63.348 63.200 0.082 0.000 0.938 50 S HN 0.854 nan 8.310 nan 0.000 0.496 51 c N 4.638 123.321 118.600 0.138 0.000 2.609 51 c HA 0.634 5.200 4.570 -0.006 0.000 0.313 51 c C -0.897 173.212 174.090 0.032 0.000 1.175 51 c CA -1.109 55.287 56.329 0.113 0.000 1.434 51 c CB 1.425 44.068 42.510 0.221 0.000 2.005 51 c HN 0.942 nan 8.230 nan 0.000 0.471 52 D N 2.418 122.805 120.400 -0.023 0.000 2.340 52 D HA 0.428 5.064 4.640 -0.006 0.000 0.240 52 D C -0.500 175.737 176.300 -0.105 0.000 1.001 52 D CA -0.474 53.499 54.000 -0.044 0.000 0.888 52 D CB 1.082 41.866 40.800 -0.026 0.000 1.310 52 D HN 0.143 nan 8.370 nan 0.000 0.474 53 L N 0.688 121.851 121.223 -0.101 0.000 2.483 53 L HA 0.205 4.542 4.340 -0.006 0.000 0.275 53 L C 0.857 177.646 176.870 -0.135 0.000 1.220 53 L CA 0.659 55.418 54.840 -0.134 0.000 0.833 53 L CB 0.460 42.459 42.059 -0.100 0.000 1.102 53 L HN 0.600 nan 8.230 nan 0.000 0.490 54 S N 0.184 115.786 115.700 -0.164 0.000 2.618 54 S HA 0.486 4.952 4.470 -0.006 0.000 0.277 54 S C -0.059 174.459 174.600 -0.137 0.000 1.138 54 S CA -0.505 57.603 58.200 -0.154 0.000 0.844 54 S CB 1.546 64.626 63.200 -0.200 0.000 1.127 54 S HN 0.648 nan 8.310 nan 0.000 0.474 55 D N 0.061 120.391 120.400 -0.117 0.000 2.470 55 D HA 0.209 4.845 4.640 -0.006 0.000 0.238 55 D C -0.573 175.667 176.300 -0.098 0.000 1.054 55 D CA 0.087 54.029 54.000 -0.096 0.000 0.896 55 D CB 0.282 41.038 40.800 -0.073 0.000 1.118 55 D HN 0.535 nan 8.370 nan 0.000 0.497 56 D N 0.992 121.324 120.400 -0.113 0.000 2.225 56 D HA 0.237 4.874 4.640 -0.006 0.000 0.249 56 D C -0.070 176.143 176.300 -0.145 0.000 1.052 56 D CA -0.108 53.825 54.000 -0.112 0.000 0.909 56 D CB 1.715 42.450 40.800 -0.109 0.000 1.186 56 D HN -0.107 nan 8.370 nan 0.000 0.431 57 M N 2.354 121.888 119.600 -0.110 0.000 1.998 57 M HA 0.180 4.657 4.480 -0.006 0.000 0.289 57 M C -2.030 174.236 176.300 -0.058 0.000 0.886 57 M CA -1.796 53.444 55.300 -0.101 0.000 0.853 57 M CB 1.451 34.017 32.600 -0.057 0.000 1.462 57 M HN 0.255 nan 8.290 nan 0.000 0.375 58 P HA 0.032 nan 4.420 nan 0.000 0.212 58 P C 1.177 178.608 177.300 0.218 0.000 1.146 58 P CA 0.879 63.996 63.100 0.027 0.000 0.891 58 P CB 0.129 31.823 31.700 -0.011 0.000 0.773 59 W N 2.384 123.728 121.300 0.074 0.000 2.313 59 W HA -0.065 4.591 4.660 -0.006 0.000 0.293 59 W C 1.135 177.720 176.519 0.110 0.000 1.216 59 W CA 1.209 58.638 57.345 0.140 0.000 1.223 59 W CB -1.669 27.938 29.460 0.246 0.000 1.138 59 W HN 0.119 nan 8.180 nan 0.000 0.535 60 S N -2.603 113.266 115.700 0.282 0.000 2.596 60 S HA 0.822 5.288 4.470 -0.006 0.000 0.270 60 S C -0.726 173.936 174.600 0.104 0.000 1.155 60 S CA -0.852 57.453 58.200 0.175 0.000 0.827 60 S CB 2.277 65.581 63.200 0.174 0.000 1.130 60 S HN 0.138 nan 8.310 nan 0.000 0.467 61 A N -0.117 122.749 122.820 0.077 0.000 2.294 61 A HA 0.788 5.104 4.320 -0.006 0.000 0.330 61 A C -0.273 177.334 177.584 0.038 0.000 1.133 61 A CA -0.746 51.319 52.037 0.047 0.000 0.836 61 A CB 0.839 19.863 19.000 0.039 0.000 1.190 61 A HN 1.297 nan 8.150 nan 0.000 0.492 62 c N 2.930 121.542 118.600 0.020 0.000 2.281 62 c HA 0.672 5.238 4.570 -0.006 0.000 0.323 62 c C -1.353 172.743 174.090 0.010 0.000 1.270 62 c CA -1.370 54.968 56.329 0.013 0.000 1.559 62 c CB 0.716 43.225 42.510 -0.002 0.000 2.239 62 c HN 0.726 nan 8.230 nan 0.000 0.488 63 P HA 0.144 nan 4.420 nan 0.000 0.256 63 P C 0.421 177.723 177.300 0.004 0.000 1.335 63 P CA 0.755 63.861 63.100 0.009 0.000 0.808 63 P CB -0.278 31.429 31.700 0.012 0.000 1.305 64 H N 1.130 120.200 119.070 0.000 0.000 2.523 64 H HA 0.397 4.949 4.556 -0.006 0.000 0.345 64 H C -1.512 173.812 175.328 -0.006 0.000 1.261 64 H CA -1.228 54.818 56.048 -0.004 0.000 1.343 64 H CB -0.541 29.217 29.762 -0.007 0.000 1.650 64 H HN -0.032 nan 8.280 nan 0.000 0.591 65 P HA 0.067 nan 4.420 nan 0.000 0.224 65 P C -0.117 177.176 177.300 -0.012 0.000 1.159 65 P CA 0.725 63.820 63.100 -0.008 0.000 0.824 65 P CB 0.678 32.374 31.700 -0.006 0.000 0.833 66 R N -0.216 120.275 120.500 -0.014 0.000 2.521 66 R HA 0.539 4.875 4.340 -0.006 0.000 0.295 66 R C -1.116 175.170 176.300 -0.024 0.000 1.183 66 R CA -0.491 55.597 56.100 -0.019 0.000 0.957 66 R CB -0.304 29.986 30.300 -0.017 0.000 1.171 66 R HN -0.140 nan 8.270 nan 0.000 0.494 67 c N 1.428 120.008 118.600 -0.032 0.000 2.335 67 c HA 0.589 5.155 4.570 -0.006 0.000 0.363 67 c C 0.611 174.663 174.090 -0.063 0.000 1.198 67 c CA -0.626 55.678 56.329 -0.042 0.000 2.279 67 c CB 1.649 44.134 42.510 -0.042 0.000 2.334 67 c HN 0.661 nan 8.230 nan 0.000 0.559 68 V N 3.440 123.303 119.914 -0.085 0.000 2.271 68 V HA 0.219 4.335 4.120 -0.006 0.000 0.259 68 V C -2.054 173.919 176.094 -0.201 0.000 1.030 68 V CA -0.986 61.242 62.300 -0.120 0.000 0.957 68 V CB 0.249 32.011 31.823 -0.102 0.000 1.186 68 V HN 0.775 nan 8.190 nan 0.000 0.471 69 P HA 0.198 nan 4.420 nan 0.000 0.266 69 P C -0.465 176.625 177.300 -0.349 0.000 1.195 69 P CA 0.145 63.091 63.100 -0.256 0.000 0.768 69 P CB 1.061 32.651 31.700 -0.184 0.000 0.838 70 R N 1.432 121.625 120.500 -0.512 0.000 2.725 70 R HA 0.569 4.905 4.340 -0.006 0.000 0.277 70 R C -0.121 175.910 176.300 -0.449 0.000 0.987 70 R CA -0.935 54.836 56.100 -0.548 0.000 0.901 70 R CB 2.709 32.475 30.300 -0.890 0.000 1.207 70 R HN 0.453 nan 8.270 nan 0.000 0.463 71 R N 1.763 122.091 120.500 -0.287 0.000 2.480 71 R HA 0.497 4.833 4.340 -0.006 0.000 0.306 71 R C -1.427 174.822 176.300 -0.084 0.000 0.958 71 R CA -0.415 55.564 56.100 -0.201 0.000 0.861 71 R CB 1.037 31.224 30.300 -0.188 0.000 1.171 71 R HN 0.714 nan 8.270 nan 0.000 0.445 72 c N 4.043 122.644 118.600 0.002 0.000 2.455 72 c HA 0.632 5.199 4.570 -0.006 0.000 0.320 72 c C -0.401 173.728 174.090 0.065 0.000 1.226 72 c CA -0.920 55.460 56.329 0.085 0.000 1.569 72 c CB 1.240 43.883 42.510 0.220 0.000 2.200 72 c HN 0.511 nan 8.230 nan 0.000 0.491 73 V N 4.255 124.203 119.914 0.057 0.000 2.495 73 V HA 0.619 4.735 4.120 -0.006 0.000 0.298 73 V C -0.178 175.953 176.094 0.061 0.000 1.031 73 V CA -0.383 61.930 62.300 0.023 0.000 0.871 73 V CB 1.540 33.379 31.823 0.026 0.000 0.988 73 V HN 0.893 nan 8.190 nan 0.000 0.432 74 I N 5.592 126.199 120.570 0.062 0.000 2.608 74 I HA 0.725 4.891 4.170 -0.006 0.000 0.295 74 I C -2.467 173.722 176.117 0.120 0.000 1.049 74 I CA -2.398 58.966 61.300 0.107 0.000 1.063 74 I CB 3.123 41.217 38.000 0.156 0.000 1.248 74 I HN 0.472 nan 8.210 nan 0.000 0.424 75 P HA 0.017 nan 4.420 nan 0.000 0.275 75 P C -0.298 177.054 177.300 0.086 0.000 1.266 75 P CA -0.330 62.837 63.100 0.111 0.000 0.793 75 P CB 0.505 32.247 31.700 0.070 0.000 1.074 76 C N 0.663 119.993 119.300 0.051 0.000 2.409 76 C HA 0.154 4.610 4.460 -0.006 0.000 0.399 76 C C 1.619 176.460 174.990 -0.248 0.000 1.505 76 C CA 1.068 60.028 59.018 -0.097 0.000 1.435 76 C CB -2.311 25.392 27.740 -0.062 0.000 2.462 76 C HN 0.695 nan 8.230 nan 0.000 0.619 77 Q N 3.479 122.967 119.800 -0.520 0.000 2.172 77 Q HA 0.349 4.686 4.340 -0.006 0.000 0.217 77 Q C 0.702 176.331 176.000 -0.619 0.000 0.832 77 Q CA 0.761 56.304 55.803 -0.434 0.000 1.010 77 Q CB -0.319 28.247 28.738 -0.287 0.000 1.133 77 Q HN 1.224 nan 8.270 nan 0.000 0.489 78 S N 1.161 116.398 115.700 -0.771 0.000 3.305 78 S HA -0.112 4.354 4.470 -0.006 0.000 0.392 78 S C -0.225 173.997 174.600 -0.629 0.000 0.833 78 S CA 0.230 58.064 58.200 -0.610 0.000 1.355 78 S CB -1.776 61.243 63.200 -0.302 0.000 1.105 78 S HN 0.659 nan 8.310 nan 0.000 0.614 79 F N 1.599 121.404 119.950 -0.241 0.000 2.529 79 F HA 0.554 5.077 4.527 -0.006 0.000 0.365 79 F C 0.902 176.347 175.800 -0.592 0.000 1.102 79 F CA -0.390 57.341 58.000 -0.448 0.000 1.271 79 F CB 0.568 39.167 39.000 -0.668 0.000 1.120 79 F HN 0.277 nan 8.300 nan 0.000 0.579 80 V N 3.622 123.370 119.914 -0.276 0.000 3.147 80 V HA 0.498 4.614 4.120 -0.006 0.000 0.299 80 V C -0.731 175.414 176.094 0.086 0.000 1.302 80 V CA -1.064 61.156 62.300 -0.133 0.000 1.015 80 V CB 2.330 34.112 31.823 -0.068 0.000 1.086 80 V HN 0.533 nan 8.190 nan 0.000 0.437 81 V N 3.316 123.352 119.914 0.204 0.000 3.061 81 V HA 0.165 4.282 4.120 -0.006 0.000 0.306 81 V C 1.149 177.312 176.094 0.115 0.000 1.118 81 V CA 1.392 63.818 62.300 0.210 0.000 1.231 81 V CB 0.711 32.623 31.823 0.148 0.000 0.956 81 V HN 1.567 nan 8.190 nan 0.000 0.499 82 T N 1.995 116.608 114.554 0.098 0.000 3.177 82 T HA -0.218 4.129 4.350 -0.006 0.000 0.439 82 T C -0.593 174.132 174.700 0.042 0.000 0.771 82 T CA 1.030 63.164 62.100 0.057 0.000 2.254 82 T CB -1.269 67.623 68.868 0.040 0.000 1.667 82 T HN 1.063 nan 8.240 nan 0.000 0.619 83 D N 2.538 122.965 120.400 0.046 0.000 2.602 83 D HA 0.532 5.168 4.640 -0.006 0.000 0.245 83 D C -0.778 175.518 176.300 -0.006 0.000 1.325 83 D CA -0.294 53.717 54.000 0.020 0.000 0.952 83 D CB 1.554 42.377 40.800 0.038 0.000 1.317 83 D HN 0.312 nan 8.370 nan 0.000 0.577 84 V N 4.010 123.879 119.914 -0.075 0.000 2.444 84 V HA 0.484 4.600 4.120 -0.006 0.000 0.294 84 V C -0.704 175.178 176.094 -0.353 0.000 1.022 84 V CA -0.868 61.309 62.300 -0.204 0.000 0.850 84 V CB 1.826 33.488 31.823 -0.268 0.000 0.992 84 V HN 0.501 nan 8.190 nan 0.000 0.426 85 D N 3.262 123.445 120.400 -0.361 0.000 2.362 85 D HA 0.470 5.106 4.640 -0.006 0.000 0.247 85 D C -1.069 174.864 176.300 -0.611 0.000 1.050 85 D CA -0.551 53.199 54.000 -0.418 0.000 0.839 85 D CB 1.445 42.072 40.800 -0.289 0.000 1.283 85 D HN 0.363 nan 8.370 nan 0.000 0.477 86 Y N 0.381 120.479 120.300 -0.336 0.000 2.334 86 Y HA 0.479 5.025 4.550 -0.006 0.000 0.328 86 Y C -0.181 175.360 175.900 -0.597 0.000 1.130 86 Y CA -0.775 57.149 58.100 -0.295 0.000 1.163 86 Y CB 1.082 39.444 38.460 -0.165 0.000 1.207 86 Y HN 0.192 nan 8.280 nan 0.000 0.471 87 F N 0.983 120.935 119.950 0.003 0.000 2.495 87 F HA 0.597 5.121 4.527 -0.006 0.000 0.327 87 F C 0.262 175.920 175.800 -0.237 0.000 1.103 87 F CA -0.552 57.345 58.000 -0.172 0.000 0.949 87 F CB 2.112 40.963 39.000 -0.248 0.000 1.142 87 F HN 0.406 nan 8.300 nan 0.000 0.457 88 S N 2.019 117.582 115.700 -0.228 0.000 2.667 88 S HA 0.785 5.251 4.470 -0.006 0.000 0.292 88 S C -1.686 172.578 174.600 -0.559 0.000 1.126 88 S CA -0.494 57.558 58.200 -0.247 0.000 0.881 88 S CB 0.877 64.006 63.200 -0.119 0.000 1.132 88 S HN 0.326 nan 8.310 nan 0.000 0.492 89 F N 1.848 121.729 119.950 -0.116 0.000 2.460 89 F HA 0.458 4.982 4.527 -0.006 0.000 0.341 89 F C 0.233 175.976 175.800 -0.095 0.000 1.130 89 F CA -0.446 57.451 58.000 -0.172 0.000 0.962 89 F CB 1.890 40.743 39.000 -0.246 0.000 1.171 89 F HN 0.524 nan 8.300 nan 0.000 0.436 90 Q N 6.305 126.136 119.800 0.052 0.000 2.303 90 Q HA 0.367 4.704 4.340 -0.006 0.000 0.257 90 Q C -2.496 173.545 176.000 0.069 0.000 0.941 90 Q CA -2.239 53.590 55.803 0.043 0.000 0.931 90 Q CB 1.550 30.294 28.738 0.009 0.000 1.215 90 Q HN 0.230 nan 8.270 nan 0.000 0.437 91 P HA -0.042 nan 4.420 nan 0.000 0.271 91 P C -0.194 177.135 177.300 0.049 0.000 1.218 91 P CA 0.074 63.208 63.100 0.057 0.000 0.780 91 P CB 0.806 32.530 31.700 0.040 0.000 0.901 92 D N 3.363 123.795 120.400 0.054 0.000 2.182 92 D HA -0.167 4.469 4.640 -0.006 0.000 0.201 92 D C 0.395 176.715 176.300 0.033 0.000 0.986 92 D CA 1.161 55.189 54.000 0.046 0.000 0.847 92 D CB 0.239 41.069 40.800 0.049 0.000 0.942 92 D HN 0.547 nan 8.370 nan 0.000 0.467 93 R N 0.497 121.014 120.500 0.028 0.000 2.744 93 R HA 0.524 4.860 4.340 -0.006 0.000 0.279 93 R C -2.952 173.358 176.300 0.017 0.000 0.977 93 R CA -1.884 54.228 56.100 0.020 0.000 0.906 93 R CB 1.172 31.483 30.300 0.018 0.000 1.197 93 R HN -0.229 nan 8.270 nan 0.000 0.463 94 P HA 0.026 nan 4.420 nan 0.000 0.263 94 P C -0.813 176.491 177.300 0.007 0.000 1.195 94 P CA 0.169 63.273 63.100 0.008 0.000 0.762 94 P CB 0.712 32.416 31.700 0.005 0.000 0.799 95 L N 2.721 123.948 121.223 0.007 0.000 2.354 95 L HA 0.887 5.224 4.340 -0.006 0.000 0.269 95 L C 0.723 177.594 176.870 0.002 0.000 1.005 95 L CA -0.514 54.330 54.840 0.005 0.000 0.819 95 L CB 2.216 44.279 42.059 0.008 0.000 1.311 95 L HN 0.697 nan 8.230 nan 0.000 0.423 96 G N 0.560 109.360 108.800 -0.000 0.000 2.347 96 G HA2 0.375 4.331 3.960 -0.006 0.000 0.321 96 G HA3 0.375 4.331 3.960 -0.006 0.000 0.321 96 G C -1.190 173.707 174.900 -0.005 0.000 1.412 96 G CA -0.296 44.802 45.100 -0.004 0.000 0.990 96 G HN 0.700 nan 8.290 nan 0.000 0.637 97 T N -1.559 112.990 114.554 -0.008 0.000 2.900 97 T HA 0.869 5.215 4.350 -0.006 0.000 0.303 97 T C -0.411 174.280 174.700 -0.014 0.000 1.142 97 T CA -0.955 61.139 62.100 -0.010 0.000 1.007 97 T CB 2.565 71.428 68.868 -0.009 0.000 1.156 97 T HN 0.765 nan 8.240 nan 0.000 0.490 98 R N 0.373 120.864 120.500 -0.015 0.000 2.888 98 R HA 0.812 5.149 4.340 -0.006 0.000 0.266 98 R C -1.669 174.617 176.300 -0.024 0.000 1.020 98 R CA -1.234 54.855 56.100 -0.020 0.000 0.963 98 R CB 2.011 32.302 30.300 -0.015 0.000 1.197 98 R HN 0.565 nan 8.270 nan 0.000 0.481 99 L N 1.339 122.541 121.223 -0.034 0.000 2.676 99 L HA 0.239 4.575 4.340 -0.006 0.000 0.262 99 L C -1.161 175.676 176.870 -0.056 0.000 0.932 99 L CA -0.324 54.488 54.840 -0.046 0.000 0.932 99 L CB 2.225 44.240 42.059 -0.073 0.000 1.355 99 L HN 0.795 nan 8.230 nan 0.000 0.421 100 T N 1.530 116.067 114.554 -0.029 0.000 2.863 100 T HA 0.503 4.849 4.350 -0.006 0.000 0.299 100 T C 0.460 175.151 174.700 -0.015 0.000 0.973 100 T CA -0.213 61.879 62.100 -0.013 0.000 0.994 100 T CB 0.556 69.433 68.868 0.016 0.000 0.961 100 T HN 0.640 nan 8.240 nan 0.000 0.552 101 V N 3.583 123.446 119.914 -0.086 0.000 2.352 101 V HA 0.383 4.499 4.120 -0.006 0.000 0.253 101 V C 0.845 176.995 176.094 0.095 0.000 1.083 101 V CA -0.714 61.495 62.300 -0.151 0.000 0.993 101 V CB -0.397 31.246 31.823 -0.300 0.000 1.111 101 V HN 0.891 nan 8.190 nan 0.000 0.490 102 T N 7.431 122.138 114.554 0.255 0.000 2.775 102 T HA 0.337 4.684 4.350 -0.006 0.000 0.287 102 T C 1.633 176.495 174.700 0.271 0.000 0.909 102 T CA -0.003 62.219 62.100 0.203 0.000 1.081 102 T CB 0.396 69.359 68.868 0.159 0.000 0.891 102 T HN 0.573 nan 8.240 nan 0.000 0.544 103 L N 2.735 124.087 121.223 0.216 0.000 2.077 103 L HA -0.328 4.009 4.340 -0.006 0.000 0.231 103 L C 3.087 180.185 176.870 0.381 0.000 1.100 103 L CA 2.356 57.341 54.840 0.241 0.000 0.819 103 L CB -1.853 40.270 42.059 0.106 0.000 0.913 103 L HN 0.739 nan 8.230 nan 0.000 0.446 104 T N -2.589 112.231 114.554 0.445 0.000 2.699 104 T HA -0.308 4.039 4.350 -0.006 0.000 0.268 104 T C 1.563 176.322 174.700 0.099 0.000 1.036 104 T CA 1.723 63.982 62.100 0.265 0.000 1.147 104 T CB -0.520 68.387 68.868 0.064 0.000 0.862 104 T HN 0.483 nan 8.240 nan 0.000 0.446 105 Q N 0.374 120.195 119.800 0.034 0.000 2.415 105 Q HA 0.076 4.412 4.340 -0.006 0.000 0.206 105 Q C 0.207 175.951 176.000 -0.428 0.000 0.946 105 Q CA 0.426 56.123 55.803 -0.176 0.000 0.951 105 Q CB 0.152 28.757 28.738 -0.221 0.000 1.026 105 Q HN 0.720 nan 8.270 nan 0.000 0.510 106 H N -0.069 119.039 119.070 0.065 0.000 2.825 106 H HA 0.188 4.740 4.556 -0.006 0.000 0.226 106 H C -0.811 174.548 175.328 0.053 0.000 1.414 106 H CA -0.258 55.815 56.048 0.042 0.000 1.198 106 H CB 0.513 30.292 29.762 0.028 0.000 2.013 106 H HN -0.024 nan 8.280 nan 0.000 0.530 107 V N -0.346 119.642 119.914 0.124 0.000 2.394 107 V HA 0.418 4.534 4.120 -0.006 0.000 0.282 107 V C 0.219 176.349 176.094 0.061 0.000 1.031 107 V CA -0.806 61.569 62.300 0.125 0.000 0.881 107 V CB 2.360 34.292 31.823 0.182 0.000 0.982 107 V HN 0.377 nan 8.190 nan 0.000 0.451 108 Q N 5.471 125.298 119.800 0.046 0.000 2.413 108 Q HA 0.515 4.851 4.340 -0.006 0.000 0.258 108 Q C -2.646 173.359 176.000 0.008 0.000 1.037 108 Q CA -1.815 53.991 55.803 0.005 0.000 0.764 108 Q CB 1.784 30.516 28.738 -0.010 0.000 1.217 108 Q HN 0.719 nan 8.270 nan 0.000 0.490 109 P HA 0.046 nan 4.420 nan 0.000 0.266 109 P C -2.538 174.771 177.300 0.015 0.000 1.193 109 P CA -0.636 62.474 63.100 0.017 0.000 0.770 109 P CB 0.058 31.754 31.700 -0.007 0.000 0.836 110 P HA 0.087 nan 4.420 nan 0.000 0.272 110 P C -0.544 176.782 177.300 0.044 0.000 1.230 110 P CA -0.069 63.053 63.100 0.037 0.000 0.788 110 P CB 0.721 32.452 31.700 0.053 0.000 0.949 111 E N 2.187 122.400 120.200 0.022 0.000 2.366 111 E HA 0.232 4.578 4.350 -0.006 0.000 0.266 111 E C -1.795 174.827 176.600 0.036 0.000 1.051 111 E CA -1.719 54.687 56.400 0.010 0.000 0.884 111 E CB -0.324 29.370 29.700 -0.009 0.000 1.006 111 E HN 0.423 nan 8.360 nan 0.000 0.417 112 P HA 0.081 nan 4.420 nan 0.000 0.274 112 P C -0.712 176.598 177.300 0.017 0.000 1.246 112 P CA -0.165 62.936 63.100 0.002 0.000 0.795 112 P CB 0.899 32.444 31.700 -0.258 0.000 1.006 113 R N -0.987 119.556 120.500 0.072 0.000 2.962 113 R HA 0.361 4.698 4.340 -0.006 0.000 0.256 113 R C -0.815 175.543 176.300 0.098 0.000 1.199 113 R CA -0.702 55.438 56.100 0.068 0.000 1.012 113 R CB -0.184 30.151 30.300 0.058 0.000 1.289 113 R HN 0.266 nan 8.270 nan 0.000 0.462 114 D N 0.612 121.056 120.400 0.073 0.000 2.692 114 D HA -0.171 4.465 4.640 -0.006 0.000 0.233 114 D C -0.564 175.791 176.300 0.092 0.000 1.172 114 D CA 0.858 54.899 54.000 0.068 0.000 0.636 114 D CB -0.440 40.391 40.800 0.053 0.000 1.028 114 D HN 0.336 nan 8.370 nan 0.000 0.419 115 L N 0.913 122.197 121.223 0.101 0.000 2.418 115 L HA 0.061 4.398 4.340 -0.006 0.000 0.274 115 L C 0.772 177.690 176.870 0.081 0.000 1.135 115 L CA 0.556 55.470 54.840 0.123 0.000 0.870 115 L CB 0.462 42.578 42.059 0.094 0.000 1.154 115 L HN 0.152 nan 8.230 nan 0.000 0.462 116 Q N 4.476 124.313 119.800 0.062 0.000 2.418 116 Q HA 0.641 4.977 4.340 -0.006 0.000 0.282 116 Q C -1.529 174.448 176.000 -0.038 0.000 1.044 116 Q CA -0.931 54.882 55.803 0.017 0.000 0.813 116 Q CB 2.373 31.120 28.738 0.015 0.000 1.428 116 Q HN 0.508 nan 8.270 nan 0.000 0.402 117 I N 1.904 122.426 120.570 -0.079 0.000 2.447 117 I HA 0.372 4.539 4.170 -0.006 0.000 0.287 117 I C -0.955 175.123 176.117 -0.065 0.000 1.023 117 I CA -0.817 60.386 61.300 -0.162 0.000 1.083 117 I CB 2.334 40.061 38.000 -0.456 0.000 1.245 117 I HN 0.657 nan 8.210 nan 0.000 0.434 118 S N 3.476 119.148 115.700 -0.046 0.000 2.437 118 S HA 0.412 4.878 4.470 -0.006 0.000 0.305 118 S C 0.060 174.663 174.600 0.004 0.000 1.109 118 S CA -0.694 57.501 58.200 -0.008 0.000 1.099 118 S CB 1.543 64.723 63.200 -0.033 0.000 1.004 118 S HN 0.731 nan 8.310 nan 0.000 0.475 119 T N -0.337 114.244 114.554 0.045 0.000 2.913 119 T HA 0.508 4.854 4.350 -0.006 0.000 0.287 119 T C -0.858 173.765 174.700 -0.129 0.000 1.008 119 T CA -0.546 61.507 62.100 -0.078 0.000 1.067 119 T CB 1.111 70.005 68.868 0.044 0.000 0.996 119 T HN 0.494 nan 8.240 nan 0.000 0.513 120 D N 2.496 122.765 120.400 -0.219 0.000 2.472 120 D HA 0.129 4.766 4.640 -0.006 0.000 0.248 120 D C -0.707 175.535 176.300 -0.096 0.000 1.271 120 D CA -0.165 53.768 54.000 -0.112 0.000 0.888 120 D CB -0.008 40.745 40.800 -0.079 0.000 1.337 120 D HN 0.621 nan 8.370 nan 0.000 0.526 121 Q N 2.851 122.581 119.800 -0.116 0.000 2.474 121 Q HA -0.204 4.133 4.340 -0.006 0.000 0.282 121 Q C -0.061 175.801 176.000 -0.230 0.000 1.323 121 Q CA 1.350 57.091 55.803 -0.103 0.000 0.820 121 Q CB -0.883 27.842 28.738 -0.021 0.000 0.914 121 Q HN 0.932 nan 8.270 nan 0.000 0.304 122 D N 0.110 120.324 120.400 -0.311 0.000 2.782 122 D HA -0.274 4.363 4.640 -0.006 0.000 0.231 122 D C -0.717 175.134 176.300 -0.748 0.000 1.163 122 D CA 1.547 55.298 54.000 -0.415 0.000 0.680 122 D CB -0.886 39.745 40.800 -0.281 0.000 1.062 122 D HN 0.651 nan 8.370 nan 0.000 0.425 123 H N -1.112 117.564 119.070 -0.656 0.000 2.974 123 H HA 0.503 5.055 4.556 -0.006 0.000 0.366 123 H C -0.741 174.035 175.328 -0.921 0.000 1.155 123 H CA -0.675 55.058 56.048 -0.525 0.000 1.186 123 H CB 1.029 30.635 29.762 -0.260 0.000 1.799 123 H HN -0.025 nan 8.280 nan 0.000 0.541 124 F N 1.071 121.054 119.950 0.054 0.000 2.499 124 F HA 0.436 4.960 4.527 -0.004 0.000 0.333 124 F C 0.545 176.246 175.800 -0.165 0.000 1.138 124 F CA -0.875 57.059 58.000 -0.109 0.000 0.945 124 F CB 1.301 40.149 39.000 -0.254 0.000 1.181 124 F HN 0.334 nan 8.300 nan 0.000 0.435 125 L N 3.844 125.036 121.223 -0.052 0.000 2.261 125 L HA 0.840 5.177 4.340 -0.006 0.000 0.289 125 L C -0.206 176.591 176.870 -0.121 0.000 1.059 125 L CA -0.868 53.915 54.840 -0.095 0.000 0.816 125 L CB 0.035 42.030 42.059 -0.106 0.000 1.191 125 L HN 0.832 nan 8.230 nan 0.000 0.431 126 L N 2.797 123.949 121.223 -0.117 0.000 2.265 126 L HA 0.836 5.173 4.340 -0.006 0.000 0.288 126 L C 0.649 177.465 176.870 -0.089 0.000 1.058 126 L CA -0.347 54.455 54.840 -0.064 0.000 0.809 126 L CB -0.052 42.033 42.059 0.043 0.000 1.179 126 L HN 0.871 nan 8.230 nan 0.000 0.429 127 T N 1.243 115.753 114.554 -0.075 0.000 2.932 127 T HA 0.865 5.211 4.350 -0.006 0.000 0.289 127 T C -0.593 174.115 174.700 0.013 0.000 1.039 127 T CA -0.070 61.890 62.100 -0.233 0.000 1.024 127 T CB 1.550 70.304 68.868 -0.190 0.000 1.090 127 T HN 1.568 nan 8.240 nan 0.000 0.496 128 W N -0.183 121.026 121.300 -0.152 0.000 2.982 128 W HA 0.670 5.326 4.660 -0.006 0.000 0.344 128 W C -1.262 175.160 176.519 -0.162 0.000 1.215 128 W CA -0.988 56.265 57.345 -0.153 0.000 1.182 128 W CB 0.175 29.519 29.460 -0.193 0.000 1.437 128 W HN 0.875 nan 8.180 nan 0.000 0.570 129 S N 0.158 115.980 115.700 0.203 0.000 2.697 129 S HA 0.905 5.371 4.470 -0.006 0.000 0.289 129 S C -1.805 172.911 174.600 0.194 0.000 1.149 129 S CA -0.913 57.356 58.200 0.115 0.000 0.850 129 S CB 1.900 65.133 63.200 0.055 0.000 1.151 129 S HN 1.104 nan 8.310 nan 0.000 0.491 130 V N 0.691 120.704 119.914 0.166 0.000 2.668 130 V HA 0.723 4.839 4.120 -0.006 0.000 0.304 130 V C -0.197 175.972 176.094 0.125 0.000 1.071 130 V CA -0.583 61.824 62.300 0.178 0.000 0.894 130 V CB 1.605 33.600 31.823 0.288 0.000 1.008 130 V HN 1.292 nan 8.190 nan 0.000 0.425 131 A N 4.847 127.724 122.820 0.094 0.000 2.437 131 A HA 0.542 4.858 4.320 -0.006 0.000 0.303 131 A C 0.819 178.444 177.584 0.068 0.000 1.324 131 A CA -0.046 52.031 52.037 0.067 0.000 0.983 131 A CB 0.072 19.101 19.000 0.049 0.000 1.142 131 A HN 0.928 nan 8.150 nan 0.000 0.541 132 L N 2.407 123.673 121.223 0.071 0.000 2.049 132 L HA 0.255 4.592 4.340 -0.006 0.000 0.203 132 L C 1.520 178.418 176.870 0.047 0.000 1.074 132 L CA 1.701 56.583 54.840 0.071 0.000 0.749 132 L CB 0.027 42.133 42.059 0.078 0.000 0.907 132 L HN 0.829 nan 8.230 nan 0.000 0.439 133 G N -3.075 105.745 108.800 0.032 0.000 2.474 133 G HA2 0.206 4.163 3.960 -0.006 0.000 0.234 133 G HA3 0.206 4.163 3.960 -0.006 0.000 0.234 133 G C -0.388 174.516 174.900 0.006 0.000 1.204 133 G CA 0.363 45.471 45.100 0.014 0.000 0.939 133 G HN -0.054 nan 8.290 nan 0.000 0.491 134 S N -0.472 115.224 115.700 -0.006 0.000 3.600 134 S HA 0.484 4.950 4.470 -0.006 0.000 0.179 134 S C -1.947 172.641 174.600 -0.020 0.000 0.816 134 S CA 0.655 58.849 58.200 -0.009 0.000 0.916 134 S CB -0.106 63.089 63.200 -0.009 0.000 1.164 134 S HN 0.642 nan 8.310 nan 0.000 0.709 135 P HA 0.305 nan 4.420 nan 0.000 0.276 135 P C -1.303 175.946 177.300 -0.084 0.000 1.235 135 P CA 0.020 63.093 63.100 -0.045 0.000 0.772 135 P CB 0.337 32.014 31.700 -0.039 0.000 0.871 136 Q N 1.469 121.201 119.800 -0.113 0.000 3.019 136 Q HA -0.034 4.302 4.340 -0.006 0.000 0.318 136 Q C -0.089 175.670 176.000 -0.401 0.000 1.279 136 Q CA 0.833 56.507 55.803 -0.215 0.000 1.120 136 Q CB -1.614 26.997 28.738 -0.212 0.000 1.252 136 Q HN 0.263 nan 8.270 nan 0.000 0.474 137 S N 3.252 118.836 115.700 -0.194 0.000 2.700 137 S HA 0.032 4.499 4.470 -0.006 0.000 0.321 137 S C 0.609 175.186 174.600 -0.038 0.000 1.161 137 S CA -0.568 57.570 58.200 -0.103 0.000 1.078 137 S CB 0.071 63.274 63.200 0.006 0.000 1.302 137 S HN 0.494 nan 8.310 nan 0.000 0.540 138 H N 1.452 120.587 119.070 0.109 0.000 2.557 138 H HA -0.117 4.435 4.556 -0.006 0.000 0.287 138 H C 1.689 177.083 175.328 0.111 0.000 1.043 138 H CA 0.505 56.606 56.048 0.087 0.000 1.226 138 H CB -0.046 29.750 29.762 0.056 0.000 1.361 138 H HN 0.797 nan 8.280 nan 0.000 0.592 139 W N 1.209 122.557 121.300 0.079 0.000 2.315 139 W HA -0.153 4.503 4.660 -0.006 0.000 0.323 139 W C -0.080 176.462 176.519 0.039 0.000 1.233 139 W CA 0.784 58.159 57.345 0.049 0.000 1.267 139 W CB -0.419 29.055 29.460 0.024 0.000 1.160 139 W HN 0.061 nan 8.180 nan 0.000 0.474 140 L N 1.494 122.890 121.223 0.288 0.000 2.319 140 L HA 0.483 4.819 4.340 -0.006 0.000 0.281 140 L C 0.249 177.185 176.870 0.110 0.000 1.005 140 L CA 0.047 54.980 54.840 0.155 0.000 0.828 140 L CB 0.968 43.193 42.059 0.278 0.000 1.227 140 L HN 0.072 nan 8.230 nan 0.000 0.415 141 S N 5.611 121.345 115.700 0.056 0.000 2.578 141 S HA 0.697 5.164 4.470 -0.006 0.000 0.301 141 S C -1.736 172.892 174.600 0.047 0.000 1.091 141 S CA -1.633 56.606 58.200 0.065 0.000 1.032 141 S CB 0.815 64.051 63.200 0.060 0.000 1.064 141 S HN 0.552 nan 8.310 nan 0.000 0.508 142 P HA -0.112 nan 4.420 nan 0.000 0.220 142 P C 1.212 178.531 177.300 0.030 0.000 1.144 142 P CA 1.648 64.790 63.100 0.070 0.000 0.800 142 P CB -0.216 31.539 31.700 0.092 0.000 0.772 143 G N -0.748 108.061 108.800 0.016 0.000 2.956 143 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.207 143 G HA3 -0.092 3.864 3.960 -0.006 0.000 0.207 143 G C 1.058 175.937 174.900 -0.034 0.000 1.162 143 G CA 0.087 45.184 45.100 -0.006 0.000 0.796 143 G HN 0.204 nan 8.290 nan 0.000 0.527 144 D N -0.547 119.827 120.400 -0.043 0.000 2.423 144 D HA 0.108 4.745 4.640 -0.006 0.000 0.208 144 D C 0.589 176.831 176.300 -0.096 0.000 1.068 144 D CA -0.061 53.899 54.000 -0.066 0.000 0.860 144 D CB 0.763 41.526 40.800 -0.061 0.000 0.992 144 D HN 0.056 nan 8.370 nan 0.000 0.504 145 L N 0.894 122.039 121.223 -0.130 0.000 2.416 145 L HA 0.479 4.816 4.340 -0.006 0.000 0.262 145 L C 0.339 176.982 176.870 -0.379 0.000 1.093 145 L CA -0.117 54.563 54.840 -0.266 0.000 0.801 145 L CB 1.008 42.860 42.059 -0.344 0.000 1.191 145 L HN -0.102 nan 8.230 nan 0.000 0.459 146 E N -0.007 119.879 120.200 -0.522 0.000 2.356 146 E HA 0.535 4.882 4.350 -0.006 0.000 0.275 146 E C -1.902 174.362 176.600 -0.561 0.000 0.904 146 E CA -0.495 55.657 56.400 -0.413 0.000 0.757 146 E CB 1.882 31.481 29.700 -0.168 0.000 1.232 146 E HN 0.250 nan 8.360 nan 0.000 0.442 147 F N 1.664 121.689 119.950 0.125 0.000 2.495 147 F HA 0.349 4.872 4.527 -0.006 0.000 0.327 147 F C 0.081 175.925 175.800 0.074 0.000 1.103 147 F CA -0.715 57.350 58.000 0.109 0.000 0.949 147 F CB 1.849 41.031 39.000 0.303 0.000 1.142 147 F HN 0.335 nan 8.300 nan 0.000 0.457 148 E N 3.052 123.365 120.200 0.188 0.000 2.141 148 E HA 0.467 4.814 4.350 -0.006 0.000 0.259 148 E C -1.715 174.953 176.600 0.114 0.000 0.883 148 E CA -0.554 55.932 56.400 0.143 0.000 0.744 148 E CB 1.851 31.614 29.700 0.105 0.000 1.150 148 E HN 0.552 nan 8.360 nan 0.000 0.420 149 V N 5.080 125.078 119.914 0.139 0.000 2.472 149 V HA 0.529 4.645 4.120 -0.006 0.000 0.290 149 V C -0.897 175.358 176.094 0.268 0.000 1.037 149 V CA -0.308 62.066 62.300 0.124 0.000 0.908 149 V CB 1.585 33.469 31.823 0.101 0.000 0.985 149 V HN 0.456 nan 8.190 nan 0.000 0.454 150 V N 7.727 127.812 119.914 0.285 0.000 2.628 150 V HA 0.672 4.788 4.120 -0.006 0.000 0.306 150 V C -0.747 175.719 176.094 0.619 0.000 1.045 150 V CA -0.560 61.960 62.300 0.367 0.000 0.905 150 V CB 1.423 33.379 31.823 0.221 0.000 0.997 150 V HN 1.040 nan 8.190 nan 0.000 0.436 151 Y N 2.155 122.716 120.300 0.435 0.000 2.562 151 Y HA 0.908 5.454 4.550 -0.007 0.000 0.345 151 Y C -0.624 175.414 175.900 0.229 0.000 1.045 151 Y CA -1.504 56.850 58.100 0.425 0.000 1.028 151 Y CB 1.719 40.423 38.460 0.408 0.000 1.297 151 Y HN 0.764 nan 8.280 nan 0.000 0.463 152 K N 0.534 121.005 120.400 0.119 0.000 2.544 152 K HA 0.725 5.041 4.320 -0.006 0.000 0.282 152 K C -1.624 174.740 176.600 -0.393 0.000 1.020 152 K CA -1.392 54.773 56.287 -0.204 0.000 0.830 152 K CB 1.330 33.468 32.500 -0.602 0.000 1.521 152 K HN 0.712 nan 8.250 nan 0.000 0.376 153 R N 0.025 120.156 120.500 -0.616 0.000 2.691 153 R HA 0.407 4.743 4.340 -0.006 0.000 0.259 153 R C -0.215 175.775 176.300 -0.517 0.000 1.048 153 R CA -0.873 54.774 56.100 -0.755 0.000 1.086 153 R CB 0.694 30.559 30.300 -0.724 0.000 1.166 153 R HN 0.510 nan 8.270 nan 0.000 0.526 154 L N 2.349 123.317 121.223 -0.424 0.000 2.650 154 L HA 0.011 4.347 4.340 -0.006 0.000 0.239 154 L C -0.146 176.566 176.870 -0.263 0.000 1.412 154 L CA 0.760 55.419 54.840 -0.302 0.000 1.219 154 L CB -0.498 41.422 42.059 -0.232 0.000 1.534 154 L HN 0.732 nan 8.230 nan 0.000 0.430 155 Q N -1.315 118.313 119.800 -0.287 0.000 2.024 155 Q HA 0.124 4.460 4.340 -0.006 0.000 0.155 155 Q C -0.279 175.589 176.000 -0.220 0.000 0.584 155 Q CA -0.527 55.147 55.803 -0.216 0.000 0.855 155 Q CB 0.352 28.980 28.738 -0.183 0.000 1.073 155 Q HN 0.352 nan 8.270 nan 0.000 0.313 156 D N 2.071 122.317 120.400 -0.257 0.000 2.362 156 D HA 0.168 4.804 4.640 -0.006 0.000 0.238 156 D C -0.270 175.840 176.300 -0.317 0.000 1.212 156 D CA 0.293 54.148 54.000 -0.242 0.000 0.902 156 D CB 0.639 41.301 40.800 -0.231 0.000 1.180 156 D HN 0.145 nan 8.370 nan 0.000 0.445 157 S N -0.426 115.135 115.700 -0.232 0.000 2.585 157 S HA 0.182 4.648 4.470 -0.006 0.000 0.277 157 S C 0.276 174.760 174.600 -0.193 0.000 1.241 157 S CA -0.907 57.168 58.200 -0.209 0.000 1.041 157 S CB 0.647 63.800 63.200 -0.079 0.000 0.987 157 S HN 0.586 nan 8.310 nan 0.000 0.512 158 W N 0.720 121.948 121.300 -0.120 0.000 2.480 158 W HA 0.015 4.671 4.660 -0.007 0.000 0.257 158 W C 1.709 178.157 176.519 -0.118 0.000 1.235 158 W CA 0.408 57.667 57.345 -0.145 0.000 1.218 158 W CB -0.458 28.868 29.460 -0.224 0.000 1.131 158 W HN 0.756 nan 8.180 nan 0.000 0.606 159 E N 0.195 120.453 120.200 0.097 0.000 2.265 159 E HA -0.185 4.162 4.350 -0.006 0.000 0.196 159 E C 1.428 178.045 176.600 0.029 0.000 0.996 159 E CA 1.366 57.796 56.400 0.051 0.000 0.832 159 E CB -0.379 29.333 29.700 0.021 0.000 0.756 159 E HN 0.259 nan 8.360 nan 0.000 0.491 160 D N 0.267 120.670 120.400 0.005 0.000 2.312 160 D HA -0.016 4.620 4.640 -0.006 0.000 0.211 160 D C 0.311 176.612 176.300 0.002 0.000 0.964 160 D CA 0.862 54.853 54.000 -0.015 0.000 0.877 160 D CB -0.175 40.595 40.800 -0.050 0.000 0.924 160 D HN 0.135 nan 8.370 nan 0.000 0.515 161 A N 0.975 123.824 122.820 0.048 0.000 1.896 161 A HA -0.117 4.200 4.320 -0.006 0.000 0.250 161 A C 0.805 178.400 177.584 0.019 0.000 1.254 161 A CA 0.711 52.797 52.037 0.082 0.000 0.757 161 A CB -1.429 17.627 19.000 0.094 0.000 1.154 161 A HN 0.304 nan 8.150 nan 0.000 0.306 162 A N 2.232 124.996 122.820 -0.094 0.000 2.666 162 A HA 0.490 4.807 4.320 -0.006 0.000 0.301 162 A C 0.527 178.013 177.584 -0.164 0.000 1.470 162 A CA 0.213 52.108 52.037 -0.236 0.000 1.159 162 A CB -0.845 17.792 19.000 -0.605 0.000 1.116 162 A HN 1.761 nan 8.150 nan 0.000 0.548 163 I N 0.268 120.876 120.570 0.063 0.000 2.970 163 I HA 0.825 4.992 4.170 -0.006 0.000 0.310 163 I C -0.351 175.936 176.117 0.282 0.000 1.010 163 I CA -1.084 60.327 61.300 0.186 0.000 1.228 163 I CB 0.678 38.776 38.000 0.162 0.000 1.433 163 I HN 0.377 nan 8.210 nan 0.000 0.573 164 L N 2.839 124.236 121.223 0.290 0.000 2.582 164 L HA 0.745 5.081 4.340 -0.006 0.000 0.257 164 L C -1.728 175.277 176.870 0.226 0.000 0.974 164 L CA -0.247 54.756 54.840 0.272 0.000 0.851 164 L CB 1.857 44.093 42.059 0.294 0.000 1.424 164 L HN 0.713 nan 8.230 nan 0.000 0.412 165 L N 1.496 122.842 121.223 0.205 0.000 2.303 165 L HA 0.944 5.281 4.340 -0.006 0.000 0.256 165 L C -0.475 176.537 176.870 0.236 0.000 1.034 165 L CA -0.395 54.571 54.840 0.211 0.000 0.832 165 L CB 2.116 44.269 42.059 0.157 0.000 1.403 165 L HN 0.600 nan 8.230 nan 0.000 0.419 166 S N -0.838 115.035 115.700 0.289 0.000 2.552 166 S HA 0.335 4.801 4.470 -0.006 0.000 0.272 166 S C -0.402 174.379 174.600 0.302 0.000 1.150 166 S CA -0.433 57.944 58.200 0.296 0.000 0.849 166 S CB 1.141 64.565 63.200 0.373 0.000 1.113 166 S HN 0.748 nan 8.310 nan 0.000 0.458 167 N N 1.123 119.947 118.700 0.207 0.000 2.254 167 N HA 0.183 4.920 4.740 -0.006 0.000 0.190 167 N C 0.006 175.644 175.510 0.214 0.000 1.107 167 N CA 0.306 53.442 53.050 0.143 0.000 0.869 167 N CB 0.518 39.050 38.487 0.075 0.000 0.983 167 N HN 0.429 nan 8.380 nan 0.000 0.487 168 T N -0.479 114.224 114.554 0.249 0.000 2.930 168 T HA 0.351 4.697 4.350 -0.006 0.000 0.290 168 T C -0.270 174.493 174.700 0.104 0.000 1.052 168 T CA -0.718 61.479 62.100 0.161 0.000 1.017 168 T CB 1.460 70.330 68.868 0.004 0.000 1.137 168 T HN 0.199 nan 8.240 nan 0.000 0.511 169 S N 1.373 116.934 115.700 -0.232 0.000 4.069 169 S HA 0.358 4.824 4.470 -0.006 0.000 0.192 169 S C -0.113 173.574 174.600 -1.521 0.000 1.441 169 S CA -0.588 56.931 58.200 -1.135 0.000 0.994 169 S CB -0.680 61.951 63.200 -0.948 0.000 1.456 169 S HN 0.728 nan 8.310 nan 0.000 0.458 170 Q N 0.292 119.378 119.800 -1.191 0.000 2.574 170 Q HA 0.580 4.916 4.340 -0.006 0.000 0.265 170 Q C -2.182 173.622 176.000 -0.327 0.000 0.975 170 Q CA -0.523 54.793 55.803 -0.810 0.000 0.923 170 Q CB 1.260 29.724 28.738 -0.458 0.000 1.518 170 Q HN 0.633 nan 8.270 nan 0.000 0.401 171 A N 1.503 124.227 122.820 -0.159 0.000 2.475 171 A HA 0.945 5.261 4.320 -0.006 0.000 0.301 171 A C -0.834 176.718 177.584 -0.054 0.000 1.059 171 A CA 0.104 52.144 52.037 0.005 0.000 0.710 171 A CB 1.999 21.096 19.000 0.162 0.000 1.288 171 A HN 0.845 nan 8.150 nan 0.000 0.408 172 T N 1.961 116.486 114.554 -0.049 0.000 2.947 172 T HA 0.580 4.927 4.350 -0.006 0.000 0.337 172 T C -0.328 174.342 174.700 -0.050 0.000 1.139 172 T CA -0.198 61.873 62.100 -0.047 0.000 0.992 172 T CB -0.420 68.421 68.868 -0.044 0.000 1.043 172 T HN 0.530 nan 8.240 nan 0.000 0.498 173 L N 3.384 124.574 121.223 -0.056 0.000 2.276 173 L HA 0.680 5.016 4.340 -0.006 0.000 0.286 173 L C 0.901 177.907 176.870 0.227 0.000 1.061 173 L CA -0.471 54.309 54.840 -0.099 0.000 0.807 173 L CB 1.408 43.387 42.059 -0.133 0.000 1.177 173 L HN 0.783 nan 8.230 nan 0.000 0.429 174 G N 2.561 111.583 108.800 0.369 0.000 3.022 174 G HA2 0.442 4.398 3.960 -0.006 0.000 0.284 174 G HA3 0.442 4.398 3.960 -0.006 0.000 0.284 174 G C -2.244 172.812 174.900 0.261 0.000 1.375 174 G CA -0.617 44.691 45.100 0.348 0.000 0.902 174 G HN 0.377 nan 8.290 nan 0.000 0.538 175 P HA -0.146 nan 4.420 nan 0.000 0.218 175 P C 0.622 177.951 177.300 0.049 0.000 1.146 175 P CA 1.434 64.566 63.100 0.053 0.000 0.820 175 P CB 0.197 31.883 31.700 -0.023 0.000 0.778 176 E N -1.898 118.309 120.200 0.012 0.000 2.476 176 E HA -0.018 4.328 4.350 -0.006 0.000 0.191 176 E C 1.532 177.994 176.600 -0.230 0.000 1.064 176 E CA 0.477 56.809 56.400 -0.113 0.000 0.866 176 E CB -0.519 29.076 29.700 -0.175 0.000 0.952 176 E HN 0.497 nan 8.360 nan 0.000 0.492 177 H N -0.261 118.873 119.070 0.106 0.000 2.143 177 H HA 0.286 4.838 4.556 -0.006 0.000 0.238 177 H C 0.617 176.031 175.328 0.143 0.000 0.914 177 H CA -0.078 56.068 56.048 0.162 0.000 1.154 177 H CB 0.262 30.062 29.762 0.063 0.000 1.359 177 H HN 0.039 nan 8.280 nan 0.000 0.493 178 L N 2.760 124.049 121.223 0.111 0.000 2.439 178 L HA 0.300 4.637 4.340 -0.006 0.000 0.261 178 L C 0.508 177.436 176.870 0.096 0.000 1.153 178 L CA -0.543 54.187 54.840 -0.185 0.000 0.808 178 L CB 0.704 42.399 42.059 -0.606 0.000 1.126 178 L HN 0.176 nan 8.230 nan 0.000 0.460 179 M N 1.174 120.940 119.600 0.276 0.000 2.227 179 M HA 0.384 4.860 4.480 -0.006 0.000 0.335 179 M C -1.914 174.504 176.300 0.196 0.000 1.053 179 M CA -1.731 53.696 55.300 0.211 0.000 0.973 179 M CB 1.808 34.519 32.600 0.184 0.000 1.623 179 M HN 0.223 nan 8.290 nan 0.000 0.434 180 P HA -0.284 nan 4.420 nan 0.000 0.222 180 P C 0.526 177.883 177.300 0.094 0.000 1.148 180 P CA 2.449 65.610 63.100 0.102 0.000 0.813 180 P CB -0.126 31.617 31.700 0.072 0.000 0.746 181 S N -3.651 112.105 115.700 0.094 0.000 2.857 181 S HA 0.462 4.928 4.470 -0.006 0.000 0.238 181 S C 0.692 175.309 174.600 0.028 0.000 0.875 181 S CA 0.225 58.462 58.200 0.062 0.000 1.368 181 S CB -0.266 62.969 63.200 0.058 0.000 1.238 181 S HN 0.429 nan 8.310 nan 0.000 0.635 182 S N 0.767 116.489 115.700 0.037 0.000 2.617 182 S HA 0.733 5.199 4.470 -0.006 0.000 0.283 182 S C 0.204 174.704 174.600 -0.166 0.000 1.189 182 S CA -0.381 57.763 58.200 -0.093 0.000 1.036 182 S CB 0.431 63.518 63.200 -0.187 0.000 1.014 182 S HN 0.149 nan 8.310 nan 0.000 0.522 183 T N 3.359 117.737 114.554 -0.293 0.000 2.743 183 T HA 0.472 4.819 4.350 -0.006 0.000 0.293 183 T C -0.836 173.535 174.700 -0.548 0.000 0.945 183 T CA 0.365 62.263 62.100 -0.337 0.000 1.030 183 T CB -0.280 68.441 68.868 -0.245 0.000 0.912 183 T HN 0.447 nan 8.240 nan 0.000 0.483 184 Y N 1.701 121.511 120.300 -0.817 0.000 2.480 184 Y HA 0.662 5.210 4.550 -0.004 0.000 0.323 184 Y C 0.290 175.745 175.900 -0.742 0.000 1.267 184 Y CA -0.807 56.745 58.100 -0.914 0.000 1.336 184 Y CB 1.224 38.814 38.460 -1.450 0.000 1.361 184 Y HN 0.279 nan 8.280 nan 0.000 0.518 185 V N 0.562 120.345 119.914 -0.219 0.000 2.851 185 V HA 0.845 4.961 4.120 -0.006 0.000 0.307 185 V C -1.054 175.336 176.094 0.494 0.000 1.129 185 V CA -0.891 61.499 62.300 0.150 0.000 0.932 185 V CB 1.640 33.475 31.823 0.020 0.000 1.024 185 V HN 0.864 nan 8.190 nan 0.000 0.426 186 A N 4.465 127.700 122.820 0.692 0.000 2.606 186 A HA 1.047 5.364 4.320 -0.006 0.000 0.293 186 A C -0.894 176.938 177.584 0.413 0.000 1.082 186 A CA -0.814 51.626 52.037 0.671 0.000 0.685 186 A CB 2.300 21.682 19.000 0.637 0.000 1.284 186 A HN 1.046 nan 8.150 nan 0.000 0.408 187 R N -0.477 120.169 120.500 0.242 0.000 2.817 187 R HA 0.883 5.220 4.340 -0.006 0.000 0.268 187 R C -1.692 174.596 176.300 -0.019 0.000 1.027 187 R CA -0.859 55.266 56.100 0.042 0.000 0.928 187 R CB 1.652 31.878 30.300 -0.124 0.000 1.228 187 R HN 0.512 nan 8.270 nan 0.000 0.469 188 V N 0.254 120.101 119.914 -0.112 0.000 2.876 188 V HA 0.634 4.750 4.120 -0.006 0.000 0.312 188 V C -0.627 175.388 176.094 -0.132 0.000 1.085 188 V CA -0.928 61.221 62.300 -0.252 0.000 0.945 188 V CB 1.958 33.281 31.823 -0.833 0.000 1.017 188 V HN 0.753 nan 8.190 nan 0.000 0.428 189 R N 0.913 121.362 120.500 -0.085 0.000 2.750 189 R HA 0.700 5.037 4.340 -0.006 0.000 0.281 189 R C -1.006 175.281 176.300 -0.021 0.000 0.972 189 R CA -0.398 55.624 56.100 -0.129 0.000 0.912 189 R CB 2.164 32.283 30.300 -0.302 0.000 1.187 189 R HN 0.798 nan 8.270 nan 0.000 0.464 190 T N 3.842 118.384 114.554 -0.020 0.000 2.743 190 T HA 0.411 4.757 4.350 -0.006 0.000 0.292 190 T C -0.047 174.592 174.700 -0.100 0.000 0.972 190 T CA -0.502 61.615 62.100 0.027 0.000 0.967 190 T CB 0.772 69.705 68.868 0.108 0.000 0.926 190 T HN 0.410 nan 8.240 nan 0.000 0.459 191 R N 1.619 122.028 120.500 -0.152 0.000 2.705 191 R HA 0.587 4.924 4.340 -0.006 0.000 0.246 191 R C -0.832 175.373 176.300 -0.158 0.000 1.142 191 R CA -1.088 54.931 56.100 -0.136 0.000 1.114 191 R CB 0.564 30.804 30.300 -0.101 0.000 1.256 191 R HN 0.240 nan 8.270 nan 0.000 0.536 192 L N 1.703 122.858 121.223 -0.114 0.000 2.276 192 L HA 0.362 4.699 4.340 -0.006 0.000 0.286 192 L C 0.021 176.834 176.870 -0.094 0.000 1.024 192 L CA -0.400 54.379 54.840 -0.102 0.000 0.826 192 L CB 0.658 42.674 42.059 -0.072 0.000 1.211 192 L HN 0.745 nan 8.230 nan 0.000 0.422 193 A N 7.550 130.306 122.820 -0.107 0.000 2.507 193 A HA 0.347 4.663 4.320 -0.006 0.000 0.235 193 A C -1.071 176.477 177.584 -0.060 0.000 1.070 193 A CA -0.564 51.425 52.037 -0.080 0.000 0.768 193 A CB -0.380 18.572 19.000 -0.081 0.000 1.011 193 A HN 0.708 nan 8.150 nan 0.000 0.502 194 P HA -0.161 nan 4.420 nan 0.000 0.216 194 P C 0.944 178.217 177.300 -0.045 0.000 1.154 194 P CA 1.885 64.962 63.100 -0.038 0.000 0.865 194 P CB -0.326 31.359 31.700 -0.025 0.000 0.789 195 G N 0.218 108.991 108.800 -0.045 0.000 2.396 195 G HA2 0.368 4.324 3.960 -0.006 0.000 0.292 195 G HA3 0.368 4.324 3.960 -0.006 0.000 0.292 195 G C 0.144 175.004 174.900 -0.066 0.000 1.106 195 G CA 0.122 45.191 45.100 -0.051 0.000 1.055 195 G HN 0.417 nan 8.290 nan 0.000 0.424 196 S N 0.778 116.433 115.700 -0.076 0.000 2.998 196 S HA 0.798 5.265 4.470 -0.006 0.000 0.321 196 S C 1.395 175.921 174.600 -0.123 0.000 1.171 196 S CA 0.074 58.219 58.200 -0.092 0.000 0.882 196 S CB 1.191 64.343 63.200 -0.080 0.000 1.301 196 S HN 0.880 nan 8.310 nan 0.000 0.629 197 R N -0.329 120.088 120.500 -0.138 0.000 2.074 197 R HA 0.815 5.151 4.340 -0.006 0.000 0.218 197 R C 1.214 177.437 176.300 -0.128 0.000 1.137 197 R CA 1.844 57.826 56.100 -0.197 0.000 0.998 197 R CB -1.896 28.273 30.300 -0.219 0.000 0.895 197 R HN 2.194 nan 8.270 nan 0.000 0.442 198 L N -2.399 118.773 121.223 -0.086 0.000 3.075 198 L HA 0.553 4.889 4.340 -0.006 0.000 0.310 198 L C 0.334 177.163 176.870 -0.068 0.000 0.853 198 L CA -0.394 54.403 54.840 -0.073 0.000 1.081 198 L CB 0.353 42.371 42.059 -0.067 0.000 1.683 198 L HN 0.994 nan 8.230 nan 0.000 0.354 199 S N -0.084 115.564 115.700 -0.088 0.000 2.587 199 S HA 0.854 5.320 4.470 -0.006 0.000 0.260 199 S C 0.559 175.106 174.600 -0.089 0.000 1.353 199 S CA 0.527 58.671 58.200 -0.093 0.000 0.995 199 S CB 1.142 64.273 63.200 -0.115 0.000 0.912 199 S HN 2.923 nan 8.310 nan 0.000 0.568 200 G N 0.388 109.147 108.800 -0.069 0.000 2.351 200 G HA2 0.371 4.328 3.960 -0.006 0.000 0.296 200 G HA3 0.371 4.328 3.960 -0.006 0.000 0.296 200 G C -0.869 174.009 174.900 -0.037 0.000 1.685 200 G CA -1.060 44.021 45.100 -0.032 0.000 0.936 200 G HN 0.960 nan 8.290 nan 0.000 0.714 201 R N 2.087 122.569 120.500 -0.030 0.000 2.694 201 R HA 0.553 4.889 4.340 -0.006 0.000 0.268 201 R C -2.153 174.095 176.300 -0.087 0.000 1.061 201 R CA -0.945 55.118 56.100 -0.062 0.000 1.133 201 R CB 0.695 30.957 30.300 -0.064 0.000 1.020 201 R HN 0.349 nan 8.270 nan 0.000 0.475 202 P HA -0.007 nan 4.420 nan 0.000 0.274 202 P C -0.325 176.858 177.300 -0.195 0.000 1.256 202 P CA -0.442 62.565 63.100 -0.155 0.000 0.795 202 P CB 0.849 32.437 31.700 -0.188 0.000 1.038 203 S N 0.041 115.634 115.700 -0.179 0.000 2.641 203 S HA 0.084 4.550 4.470 -0.006 0.000 0.251 203 S C 0.317 174.733 174.600 -0.306 0.000 1.332 203 S CA -0.292 57.802 58.200 -0.177 0.000 0.968 203 S CB -0.165 62.970 63.200 -0.108 0.000 0.987 203 S HN 0.622 nan 8.310 nan 0.000 0.587 204 K N -0.162 120.095 120.400 -0.238 0.000 2.110 204 K HA 0.209 4.526 4.320 -0.006 0.000 0.263 204 K C -0.554 175.915 176.600 -0.218 0.000 0.975 204 K CA -0.872 55.241 56.287 -0.290 0.000 0.895 204 K CB 0.508 32.941 32.500 -0.112 0.000 1.060 204 K HN 0.701 nan 8.250 nan 0.000 0.448 205 W N 2.646 123.882 121.300 -0.107 0.000 2.377 205 W HA -0.089 4.568 4.660 -0.004 0.000 0.341 205 W C 0.779 177.225 176.519 -0.122 0.000 1.240 205 W CA 0.069 57.326 57.345 -0.147 0.000 1.311 205 W CB 0.021 29.348 29.460 -0.222 0.000 1.175 205 W HN 0.830 nan 8.180 nan 0.000 0.571 206 S N 3.665 119.415 115.700 0.083 0.000 2.655 206 S HA 0.459 4.925 4.470 -0.006 0.000 0.265 206 S C -2.043 172.581 174.600 0.039 0.000 1.240 206 S CA -1.316 56.900 58.200 0.027 0.000 0.986 206 S CB 0.822 64.001 63.200 -0.035 0.000 0.985 206 S HN 0.246 nan 8.310 nan 0.000 0.562 207 P HA 0.143 nan 4.420 nan 0.000 0.269 207 P C -0.375 176.962 177.300 0.061 0.000 1.209 207 P CA -0.172 62.956 63.100 0.048 0.000 0.776 207 P CB 0.205 31.934 31.700 0.050 0.000 0.876 208 E N 0.994 121.246 120.200 0.085 0.000 2.349 208 E HA 0.393 4.739 4.350 -0.006 0.000 0.265 208 E C -0.722 175.979 176.600 0.169 0.000 1.064 208 E CA -1.036 55.452 56.400 0.148 0.000 0.886 208 E CB 1.158 30.991 29.700 0.222 0.000 1.036 208 E HN 0.160 nan 8.360 nan 0.000 0.413 209 V N 2.059 122.108 119.914 0.224 0.000 2.555 209 V HA 0.334 4.451 4.120 -0.006 0.000 0.302 209 V C -0.987 175.329 176.094 0.370 0.000 1.038 209 V CA -0.612 61.828 62.300 0.234 0.000 0.887 209 V CB 1.178 33.109 31.823 0.181 0.000 0.991 209 V HN 0.969 nan 8.190 nan 0.000 0.434 210 C N 6.232 125.719 119.300 0.312 0.000 2.411 210 C HA 0.912 5.368 4.460 -0.006 0.000 0.330 210 C C -0.645 174.584 174.990 0.399 0.000 1.224 210 C CA -0.965 58.233 59.018 0.300 0.000 1.770 210 C CB -0.012 27.803 27.740 0.125 0.000 2.297 210 C HN 1.122 nan 8.230 nan 0.000 0.507 211 W N 0.597 121.898 121.300 0.003 0.000 3.275 211 W HA 0.607 5.264 4.660 -0.005 0.000 0.306 211 W C -1.957 174.527 176.519 -0.058 0.000 1.259 211 W CA -0.646 56.679 57.345 -0.034 0.000 1.194 211 W CB 0.284 29.697 29.460 -0.078 0.000 1.375 211 W HN 0.509 nan 8.180 nan 0.000 0.564 212 D N 2.195 122.552 120.400 -0.072 0.000 2.210 212 D HA 0.426 5.062 4.640 -0.006 0.000 0.249 212 D C 0.470 176.666 176.300 -0.173 0.000 1.062 212 D CA -0.052 53.849 54.000 -0.165 0.000 0.891 212 D CB 1.682 42.473 40.800 -0.015 0.000 1.186 212 D HN 0.536 nan 8.370 nan 0.000 0.432 213 S N 1.398 116.975 115.700 -0.205 0.000 2.652 213 S HA 0.169 4.635 4.470 -0.006 0.000 0.267 213 S C 0.086 174.835 174.600 0.247 0.000 1.201 213 S CA -1.050 57.101 58.200 -0.083 0.000 0.996 213 S CB 0.270 63.443 63.200 -0.046 0.000 1.054 213 S HN 0.539 nan 8.310 nan 0.000 0.561 214 Q N 0.384 120.450 119.800 0.443 0.000 2.375 214 Q HA 0.077 4.414 4.340 -0.006 0.000 0.344 214 Q C -2.229 173.874 176.000 0.171 0.000 1.169 214 Q CA -0.865 55.123 55.803 0.308 0.000 1.035 214 Q CB -1.116 27.747 28.738 0.207 0.000 1.222 214 Q HN 0.458 nan 8.270 nan 0.000 0.412 215 P HA 0.084 nan 4.420 nan 0.000 0.267 215 P C -0.355 176.988 177.300 0.073 0.000 1.200 215 P CA 0.275 63.428 63.100 0.088 0.000 0.772 215 P CB 0.996 32.737 31.700 0.069 0.000 0.855 216 G N 0.796 109.634 108.800 0.062 0.000 2.827 216 G HA2 0.321 4.277 3.960 -0.006 0.000 0.296 216 G HA3 0.321 4.277 3.960 -0.006 0.000 0.296 216 G C -1.700 173.229 174.900 0.048 0.000 1.362 216 G CA -0.342 44.791 45.100 0.055 0.000 0.809 216 G HN 0.435 nan 8.290 nan 0.000 0.522 217 D N 0.629 121.056 120.400 0.045 0.000 2.412 217 D HA 0.331 4.967 4.640 -0.006 0.000 0.224 217 D C 0.462 176.792 176.300 0.049 0.000 1.093 217 D CA -0.147 53.880 54.000 0.044 0.000 0.850 217 D CB 0.827 41.652 40.800 0.040 0.000 1.046 217 D HN 0.351 nan 8.370 nan 0.000 0.507 218 E N 1.343 121.574 120.200 0.053 0.000 2.620 218 E HA 0.448 4.794 4.350 -0.006 0.000 0.255 218 E C 0.556 177.199 176.600 0.072 0.000 1.346 218 E CA -0.488 55.951 56.400 0.064 0.000 1.013 218 E CB 0.388 30.120 29.700 0.054 0.000 1.131 218 E HN 0.457 nan 8.360 nan 0.000 0.608 219 A N 0.363 123.237 122.820 0.089 0.000 2.832 219 A HA -0.212 4.105 4.320 -0.006 0.000 0.280 219 A C -0.060 177.589 177.584 0.109 0.000 1.464 219 A CA 1.102 53.204 52.037 0.109 0.000 0.804 219 A CB -1.421 17.641 19.000 0.104 0.000 1.020 219 A HN 0.394 nan 8.150 nan 0.000 0.563 220 Q N -0.993 118.840 119.800 0.054 0.000 2.451 220 Q HA 0.585 4.921 4.340 -0.006 0.000 0.281 220 Q C -2.875 173.068 176.000 -0.095 0.000 1.099 220 Q CA -1.763 54.040 55.803 0.001 0.000 0.806 220 Q CB 2.651 31.398 28.738 0.015 0.000 1.419 220 Q HN 0.423 nan 8.270 nan 0.000 0.427 221 P HA 0.230 nan 4.420 nan 0.000 0.284 221 P C -1.074 176.149 177.300 -0.128 0.000 1.253 221 P CA -0.178 62.799 63.100 -0.205 0.000 0.800 221 P CB 1.304 32.839 31.700 -0.276 0.000 0.961 222 Q N 0.526 120.247 119.800 -0.133 0.000 2.633 222 Q HA 0.385 4.721 4.340 -0.006 0.000 0.292 222 Q C -0.556 175.390 176.000 -0.091 0.000 1.089 222 Q CA -0.917 54.826 55.803 -0.101 0.000 0.811 222 Q CB 0.588 29.264 28.738 -0.103 0.000 1.472 222 Q HN 0.227 nan 8.270 nan 0.000 0.464 223 N N 0.807 119.469 118.700 -0.064 0.000 2.607 223 N HA -0.186 4.550 4.740 -0.006 0.000 0.285 223 N C -1.339 174.129 175.510 -0.070 0.000 1.151 223 N CA 0.404 53.423 53.050 -0.051 0.000 0.749 223 N CB -0.434 38.024 38.487 -0.048 0.000 0.923 223 N HN 0.617 nan 8.380 nan 0.000 0.552 224 L N 1.306 122.471 121.223 -0.097 0.000 2.998 224 L HA 0.127 4.463 4.340 -0.006 0.000 0.234 224 L C 0.196 176.967 176.870 -0.164 0.000 1.350 224 L CA -0.186 54.566 54.840 -0.146 0.000 1.202 224 L CB -0.174 41.783 42.059 -0.169 0.000 1.583 224 L HN 0.287 nan 8.230 nan 0.000 0.456 225 E N 0.426 120.540 120.200 -0.143 0.000 2.415 225 E HA 0.026 4.372 4.350 -0.006 0.000 0.260 225 E C -0.696 175.680 176.600 -0.374 0.000 1.016 225 E CA 0.017 56.256 56.400 -0.267 0.000 0.924 225 E CB 0.618 30.277 29.700 -0.068 0.000 0.961 225 E HN 0.334 nan 8.360 nan 0.000 0.459 226 c N 4.759 122.999 118.600 -0.601 0.000 2.340 226 c HA 0.444 5.010 4.570 -0.006 0.000 0.323 226 c C -0.877 172.832 174.090 -0.637 0.000 1.260 226 c CA -0.804 55.269 56.329 -0.426 0.000 1.464 226 c CB -0.405 41.955 42.510 -0.250 0.000 2.156 226 c HN 0.573 nan 8.230 nan 0.000 0.476 227 F N 2.949 122.926 119.950 0.045 0.000 2.477 227 F HA 0.437 4.960 4.527 -0.007 0.000 0.335 227 F C -0.021 175.845 175.800 0.110 0.000 1.130 227 F CA -0.932 57.111 58.000 0.072 0.000 0.948 227 F CB 0.822 39.850 39.000 0.046 0.000 1.154 227 F HN 0.517 nan 8.300 nan 0.000 0.439 228 F N 3.602 123.634 119.950 0.136 0.000 2.506 228 F HA 0.184 4.707 4.527 -0.006 0.000 0.371 228 F C 0.286 176.123 175.800 0.062 0.000 1.078 228 F CA -0.998 57.032 58.000 0.050 0.000 1.195 228 F CB 0.170 39.191 39.000 0.034 0.000 1.099 228 F HN 0.549 nan 8.300 nan 0.000 0.548 229 D N 5.140 125.306 120.400 -0.390 0.000 2.249 229 D HA 0.450 5.087 4.640 -0.006 0.000 0.246 229 D C 1.128 176.993 176.300 -0.725 0.000 1.114 229 D CA 0.457 54.211 54.000 -0.410 0.000 0.854 229 D CB 1.234 41.911 40.800 -0.205 0.000 1.132 229 D HN 0.864 nan 8.370 nan 0.000 0.461 230 G N 3.826 112.323 108.800 -0.505 0.000 2.740 230 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.365 230 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.365 230 G C 0.725 175.268 174.900 -0.595 0.000 1.135 230 G CA 1.187 46.043 45.100 -0.407 0.000 0.948 230 G HN 1.590 nan 8.290 nan 0.000 0.629 231 A N -1.615 120.951 122.820 -0.423 0.000 2.816 231 A HA 0.863 5.180 4.320 -0.006 0.000 0.208 231 A C 0.746 178.359 177.584 0.049 0.000 0.896 231 A CA 1.352 53.320 52.037 -0.115 0.000 1.183 231 A CB -0.169 18.873 19.000 0.069 0.000 1.249 231 A HN 2.218 nan 8.150 nan 0.000 0.484 232 A N -1.091 121.700 122.820 -0.049 0.000 2.377 232 A HA 0.581 4.897 4.320 -0.006 0.000 0.174 232 A C 0.063 177.667 177.584 0.034 0.000 1.663 232 A CA 0.909 52.970 52.037 0.039 0.000 1.219 232 A CB 0.563 19.560 19.000 -0.005 0.000 1.499 232 A HN 0.789 nan 8.150 nan 0.000 0.481 233 V N 0.236 120.131 119.914 -0.031 0.000 3.040 233 V HA 0.612 4.728 4.120 -0.006 0.000 0.312 233 V C -0.865 175.246 176.094 0.029 0.000 1.115 233 V CA -0.534 61.753 62.300 -0.022 0.000 0.998 233 V CB 2.143 33.935 31.823 -0.052 0.000 1.042 233 V HN 0.368 nan 8.190 nan 0.000 0.433 234 L N 2.074 123.298 121.223 0.002 0.000 2.457 234 L HA 0.555 4.892 4.340 -0.006 0.000 0.266 234 L C -0.508 176.346 176.870 -0.027 0.000 0.979 234 L CA 0.074 54.933 54.840 0.032 0.000 0.857 234 L CB 1.757 43.764 42.059 -0.087 0.000 1.213 234 L HN 0.747 nan 8.230 nan 0.000 0.418 235 S N 2.874 118.596 115.700 0.037 0.000 2.480 235 S HA 0.492 4.959 4.470 -0.006 0.000 0.286 235 S C -0.602 174.038 174.600 0.067 0.000 1.180 235 S CA -0.491 57.747 58.200 0.063 0.000 1.075 235 S CB 1.075 64.337 63.200 0.104 0.000 0.996 235 S HN 0.612 nan 8.310 nan 0.000 0.487 236 c N 3.012 121.648 118.600 0.061 0.000 2.379 236 c HA 0.636 5.202 4.570 -0.006 0.000 0.323 236 c C 0.717 174.859 174.090 0.087 0.000 1.262 236 c CA -1.121 55.215 56.329 0.011 0.000 1.581 236 c CB 0.759 43.217 42.510 -0.087 0.000 2.221 236 c HN 0.894 nan 8.230 nan 0.000 0.497 237 S N 3.400 119.129 115.700 0.048 0.000 2.695 237 S HA 0.230 4.696 4.470 -0.006 0.000 0.275 237 S C -0.211 174.386 174.600 -0.005 0.000 1.203 237 S CA -0.374 57.822 58.200 -0.006 0.000 1.061 237 S CB 0.131 63.374 63.200 0.072 0.000 1.152 237 S HN 0.777 nan 8.310 nan 0.000 0.495 238 W N 2.373 123.534 121.300 -0.232 0.000 1.979 238 W HA 0.350 5.007 4.660 -0.004 0.000 0.359 238 W C 0.395 176.752 176.519 -0.269 0.000 1.354 238 W CA -0.182 57.053 57.345 -0.184 0.000 1.359 238 W CB 0.256 29.669 29.460 -0.078 0.000 1.248 238 W HN 0.792 nan 8.180 nan 0.000 0.641 239 E N 1.966 122.266 120.200 0.167 0.000 2.683 239 E HA 0.312 4.658 4.350 -0.006 0.000 0.339 239 E C -2.163 174.295 176.600 -0.237 0.000 0.921 239 E CA -0.313 55.976 56.400 -0.185 0.000 0.786 239 E CB 1.235 30.800 29.700 -0.225 0.000 1.363 239 E HN 0.153 nan 8.360 nan 0.000 0.401 240 V N 3.238 122.946 119.914 -0.344 0.000 3.078 240 V HA 0.605 4.721 4.120 -0.006 0.000 0.311 240 V C -0.863 175.141 176.094 -0.149 0.000 1.138 240 V CA -0.808 61.343 62.300 -0.247 0.000 1.007 240 V CB 2.116 33.862 31.823 -0.128 0.000 1.045 240 V HN 0.685 nan 8.190 nan 0.000 0.432 241 R N 3.205 123.724 120.500 0.030 0.000 2.449 241 R HA 0.382 4.718 4.340 -0.006 0.000 0.296 241 R C 1.061 177.450 176.300 0.148 0.000 1.047 241 R CA 1.108 57.341 56.100 0.223 0.000 1.018 241 R CB 0.657 31.070 30.300 0.187 0.000 0.962 241 R HN 0.848 nan 8.270 nan 0.000 0.428 242 K N 2.831 123.309 120.400 0.130 0.000 2.664 242 K HA -0.102 4.215 4.320 -0.006 0.000 0.193 242 K C 0.617 177.255 176.600 0.063 0.000 1.028 242 K CA 1.916 58.244 56.287 0.069 0.000 1.005 242 K CB -0.459 32.062 32.500 0.035 0.000 0.815 242 K HN 0.838 nan 8.250 nan 0.000 0.496 243 E N -1.782 118.466 120.200 0.080 0.000 2.414 243 E HA 0.110 4.456 4.350 -0.006 0.000 0.208 243 E C 1.747 178.400 176.600 0.089 0.000 0.820 243 E CA 0.448 56.887 56.400 0.065 0.000 1.143 243 E CB 0.602 30.332 29.700 0.050 0.000 1.150 243 E HN 0.149 nan 8.360 nan 0.000 0.540 244 V N 1.346 121.340 119.914 0.134 0.000 2.453 244 V HA -0.136 3.980 4.120 -0.006 0.000 0.247 244 V C 2.227 178.445 176.094 0.206 0.000 1.048 244 V CA 1.792 64.204 62.300 0.186 0.000 1.049 244 V CB -0.602 31.388 31.823 0.278 0.000 0.672 244 V HN 0.338 nan 8.190 nan 0.000 0.457 245 A N 0.787 123.740 122.820 0.222 0.000 2.125 245 A HA -0.143 4.174 4.320 -0.006 0.000 0.219 245 A C 2.242 179.877 177.584 0.084 0.000 1.156 245 A CA 1.742 53.898 52.037 0.198 0.000 0.671 245 A CB -0.495 18.619 19.000 0.191 0.000 0.794 245 A HN 0.689 nan 8.150 nan 0.000 0.459 246 S N -2.193 113.545 115.700 0.063 0.000 2.597 246 S HA 0.300 4.766 4.470 -0.006 0.000 0.224 246 S C 0.910 175.516 174.600 0.010 0.000 0.955 246 S CA 0.562 58.778 58.200 0.028 0.000 0.933 246 S CB 0.245 63.461 63.200 0.026 0.000 0.788 246 S HN 0.320 nan 8.310 nan 0.000 0.488 247 S N -0.174 115.527 115.700 0.003 0.000 2.761 247 S HA 0.291 4.758 4.470 -0.006 0.000 0.273 247 S C -0.207 174.352 174.600 -0.070 0.000 1.073 247 S CA -0.195 57.993 58.200 -0.020 0.000 1.048 247 S CB 0.946 64.147 63.200 0.001 0.000 0.955 247 S HN 0.330 nan 8.310 nan 0.000 0.500 248 V N 3.863 123.711 119.914 -0.110 0.000 2.376 248 V HA 0.518 4.634 4.120 -0.006 0.000 0.287 248 V C -0.382 175.428 176.094 -0.472 0.000 1.015 248 V CA -0.873 61.230 62.300 -0.328 0.000 0.834 248 V CB 1.259 32.814 31.823 -0.446 0.000 1.001 248 V HN 0.426 nan 8.190 nan 0.000 0.428 249 S N 4.656 120.142 115.700 -0.358 0.000 2.465 249 S HA 0.765 5.231 4.470 -0.006 0.000 0.279 249 S C -0.728 173.710 174.600 -0.270 0.000 1.201 249 S CA -0.460 57.608 58.200 -0.221 0.000 1.053 249 S CB 0.397 63.533 63.200 -0.107 0.000 0.953 249 S HN 0.345 nan 8.310 nan 0.000 0.488 250 F N 1.271 121.279 119.950 0.096 0.000 2.450 250 F HA 0.819 5.342 4.527 -0.007 0.000 0.328 250 F C 1.083 177.106 175.800 0.371 0.000 1.068 250 F CA -0.451 57.723 58.000 0.290 0.000 1.007 250 F CB 1.675 40.954 39.000 0.465 0.000 1.251 250 F HN 0.869 nan 8.300 nan 0.000 0.492 251 G N 0.357 109.585 108.800 0.714 0.000 2.680 251 G HA2 0.600 4.556 3.960 -0.006 0.000 0.290 251 G HA3 0.600 4.556 3.960 -0.006 0.000 0.290 251 G C -2.478 172.479 174.900 0.095 0.000 1.355 251 G CA -0.784 44.557 45.100 0.401 0.000 0.903 251 G HN 0.539 nan 8.290 nan 0.000 0.474 252 L N 0.651 121.716 121.223 -0.262 0.000 2.298 252 L HA 0.779 5.116 4.340 -0.006 0.000 0.284 252 L C -1.430 175.203 176.870 -0.395 0.000 1.013 252 L CA -1.042 53.530 54.840 -0.447 0.000 0.824 252 L CB 0.390 42.124 42.059 -0.541 0.000 1.221 252 L HN 0.306 nan 8.230 nan 0.000 0.418 253 F N 5.150 125.106 119.950 0.010 0.000 2.470 253 F HA 0.694 5.217 4.527 -0.007 0.000 0.329 253 F C -0.509 175.383 175.800 0.154 0.000 1.072 253 F CA -0.617 57.423 58.000 0.068 0.000 0.989 253 F CB 1.334 40.333 39.000 -0.002 0.000 1.193 253 F HN 0.480 nan 8.300 nan 0.000 0.481 254 Y N -0.400 119.990 120.300 0.150 0.000 2.442 254 Y HA 0.628 5.174 4.550 -0.006 0.000 0.330 254 Y C -1.596 174.378 175.900 0.124 0.000 1.100 254 Y CA -2.053 56.120 58.100 0.122 0.000 1.034 254 Y CB 1.366 39.889 38.460 0.105 0.000 1.285 254 Y HN 0.612 nan 8.280 nan 0.000 0.440 255 K N 3.171 123.647 120.400 0.126 0.000 2.541 255 K HA 0.550 4.867 4.320 -0.006 0.000 0.250 255 K C -3.319 173.255 176.600 -0.044 0.000 0.950 255 K CA -1.911 54.364 56.287 -0.019 0.000 0.805 255 K CB 2.986 35.454 32.500 -0.053 0.000 1.166 255 K HN 0.380 nan 8.250 nan 0.000 0.430 256 P HA 0.020 nan 4.420 nan 0.000 0.232 256 P C -0.453 176.740 177.300 -0.178 0.000 1.814 256 P CA -0.258 62.579 63.100 -0.439 0.000 1.085 256 P CB 0.325 31.415 31.700 -1.018 0.000 1.901 257 S N 2.268 117.911 115.700 -0.094 0.000 2.573 257 S HA 0.519 4.986 4.470 -0.006 0.000 0.277 257 S C -1.179 173.414 174.600 -0.011 0.000 1.346 257 S CA 0.200 58.377 58.200 -0.039 0.000 1.034 257 S CB -1.335 61.845 63.200 -0.034 0.000 0.879 257 S HN 0.714 nan 8.310 nan 0.000 0.528 268 E N 1.041 121.103 120.200 -0.229 0.000 2.459 268 E HA 0.210 4.557 4.350 -0.006 0.000 0.264 268 E C 0.405 176.771 176.600 -0.390 0.000 1.055 268 E CA 1.233 57.436 56.400 -0.328 0.000 0.957 268 E CB 0.649 30.047 29.700 -0.503 0.000 0.952 268 E HN 0.835 nan 8.360 nan 0.000 0.448 269 E N 1.683 121.740 120.200 -0.239 0.000 2.798 269 E HA 0.084 4.431 4.350 -0.006 0.000 0.170 269 E C -0.190 176.293 176.600 -0.196 0.000 0.912 269 E CA -0.208 56.153 56.400 -0.065 0.000 1.349 269 E CB 0.474 30.390 29.700 0.360 0.000 1.023 269 E HN 0.334 nan 8.360 nan 0.000 0.475 270 E N -1.082 119.079 120.200 -0.065 0.000 2.430 270 E HA 0.602 4.948 4.350 -0.006 0.000 0.279 270 E C -0.996 175.657 176.600 0.089 0.000 1.003 270 E CA -0.539 55.813 56.400 -0.080 0.000 0.801 270 E CB 1.777 31.407 29.700 -0.117 0.000 1.313 270 E HN 0.415 nan 8.360 nan 0.000 0.459 271 c N 0.112 118.743 118.600 0.051 0.000 2.454 271 c HA 0.664 5.230 4.570 -0.006 0.000 0.336 271 c C 2.129 176.243 174.090 0.039 0.000 1.189 271 c CA 0.032 56.398 56.329 0.062 0.000 1.877 271 c CB 0.594 43.132 42.510 0.047 0.000 2.348 271 c HN 1.033 nan 8.230 nan 0.000 0.508 272 S N 1.583 117.304 115.700 0.034 0.000 2.368 272 S HA 0.023 4.489 4.470 -0.006 0.000 0.225 272 S C -0.608 174.004 174.600 0.020 0.000 1.030 272 S CA 1.552 59.765 58.200 0.023 0.000 0.999 272 S CB -1.006 62.206 63.200 0.019 0.000 0.844 272 S HN 0.843 nan 8.310 nan 0.000 0.459 273 P HA 0.640 nan 4.420 nan 0.000 0.313 273 P C -1.748 175.585 177.300 0.055 0.000 1.480 273 P CA -0.614 62.504 63.100 0.029 0.000 1.132 273 P CB 2.398 34.112 31.700 0.024 0.000 1.346 274 V N 3.887 123.824 119.914 0.038 0.000 2.383 274 V HA 0.153 4.269 4.120 -0.006 0.000 0.261 274 V C 0.492 176.590 176.094 0.006 0.000 0.987 274 V CA -0.634 61.691 62.300 0.042 0.000 0.853 274 V CB 0.626 32.433 31.823 -0.027 0.000 1.095 274 V HN 0.426 nan 8.190 nan 0.000 0.461 275 L N 1.350 122.617 121.223 0.073 0.000 2.410 275 L HA 0.582 4.919 4.340 -0.006 0.000 0.273 275 L C 0.401 177.349 176.870 0.130 0.000 1.152 275 L CA -0.123 54.763 54.840 0.077 0.000 0.855 275 L CB 0.026 42.128 42.059 0.071 0.000 1.129 275 L HN 0.330 nan 8.230 nan 0.000 0.463 276 R N 2.309 122.866 120.500 0.095 0.000 2.349 276 R HA 0.392 4.729 4.340 -0.006 0.000 0.299 276 R C -0.560 175.785 176.300 0.075 0.000 1.027 276 R CA -0.506 55.671 56.100 0.128 0.000 0.958 276 R CB 1.542 31.906 30.300 0.107 0.000 1.047 276 R HN 0.708 nan 8.270 nan 0.000 0.468 277 E N 1.719 121.944 120.200 0.042 0.000 2.255 277 E HA 0.226 4.573 4.350 -0.006 0.000 0.256 277 E C -0.685 175.898 176.600 -0.029 0.000 0.887 277 E CA -0.640 55.782 56.400 0.037 0.000 0.782 277 E CB 1.507 31.285 29.700 0.130 0.000 1.214 277 E HN 0.825 nan 8.360 nan 0.000 0.417 278 G N 3.826 112.611 108.800 -0.025 0.000 2.365 278 G HA2 0.235 4.191 3.960 -0.006 0.000 0.249 278 G HA3 0.235 4.191 3.960 -0.006 0.000 0.249 278 G C -0.185 174.693 174.900 -0.036 0.000 1.288 278 G CA -0.214 44.863 45.100 -0.039 0.000 0.887 278 G HN 0.421 nan 8.290 nan 0.000 0.524 279 L N 2.570 123.767 121.223 -0.043 0.000 2.719 279 L HA 0.747 5.083 4.340 -0.006 0.000 0.182 279 L C 1.761 178.610 176.870 -0.036 0.000 1.940 279 L CA 0.028 54.846 54.840 -0.036 0.000 2.839 279 L CB 0.139 42.180 42.059 -0.030 0.000 2.949 279 L HN 0.474 nan 8.230 nan 0.000 0.669 280 G N -0.405 108.370 108.800 -0.042 0.000 3.197 280 G HA2 0.363 4.319 3.960 -0.006 0.000 0.257 280 G HA3 0.363 4.319 3.960 -0.006 0.000 0.257 280 G C 0.647 175.506 174.900 -0.069 0.000 0.835 280 G CA 0.697 45.759 45.100 -0.063 0.000 2.001 280 G HN 0.653 nan 8.290 nan 0.000 0.625 281 S N 0.204 115.874 115.700 -0.049 0.000 3.379 281 S HA -0.330 4.136 4.470 -0.006 0.000 0.389 281 S C 1.760 176.329 174.600 -0.052 0.000 1.477 281 S CA 1.359 59.531 58.200 -0.046 0.000 3.394 281 S CB -1.210 61.959 63.200 -0.051 0.000 1.624 281 S HN 0.494 nan 8.310 nan 0.000 0.489 282 L N 2.087 123.248 121.223 -0.104 0.000 2.351 282 L HA -0.078 4.258 4.340 -0.006 0.000 0.220 282 L C 0.318 177.098 176.870 -0.150 0.000 1.127 282 L CA 2.201 56.937 54.840 -0.174 0.000 0.786 282 L CB -0.854 41.029 42.059 -0.294 0.000 0.914 282 L HN 0.519 nan 8.230 nan 0.000 0.443 283 H N -1.315 117.707 119.070 -0.080 0.000 2.895 283 H HA 0.497 5.051 4.556 -0.004 0.000 0.373 283 H C -0.786 174.465 175.328 -0.129 0.000 1.174 283 H CA -0.760 55.227 56.048 -0.102 0.000 1.144 283 H CB 1.925 31.618 29.762 -0.114 0.000 1.793 283 H HN -0.264 nan 8.280 nan 0.000 0.551 284 T N 2.866 117.374 114.554 -0.078 0.000 3.066 284 T HA 0.310 4.656 4.350 -0.006 0.000 0.318 284 T C 0.013 174.390 174.700 -0.538 0.000 0.979 284 T CA -0.953 61.008 62.100 -0.231 0.000 1.025 284 T CB 0.850 69.611 68.868 -0.178 0.000 1.002 284 T HN 0.555 nan 8.240 nan 0.000 0.453 285 R N 2.896 123.124 120.500 -0.455 0.000 2.459 285 R HA 0.606 4.943 4.340 -0.006 0.000 0.281 285 R C -0.768 175.112 176.300 -0.701 0.000 1.050 285 R CA -0.638 55.139 56.100 -0.539 0.000 1.055 285 R CB 0.783 30.905 30.300 -0.298 0.000 1.045 285 R HN 0.511 nan 8.270 nan 0.000 0.495 286 H N 0.503 119.347 119.070 -0.376 0.000 2.797 286 H HA 0.495 5.048 4.556 -0.006 0.000 0.362 286 H C -0.600 174.544 175.328 -0.306 0.000 1.183 286 H CA -0.778 55.031 56.048 -0.399 0.000 1.197 286 H CB 1.811 30.991 29.762 -0.971 0.000 1.835 286 H HN 0.726 nan 8.280 nan 0.000 0.567 287 H N -1.005 118.210 119.070 0.242 0.000 2.961 287 H HA 0.483 5.035 4.556 -0.007 0.000 0.371 287 H C -0.941 174.527 175.328 0.233 0.000 1.190 287 H CA -0.566 55.623 56.048 0.235 0.000 1.138 287 H CB 2.305 32.137 29.762 0.116 0.000 1.816 287 H HN 0.748 nan 8.280 nan 0.000 0.551 288 c N 1.926 120.714 118.600 0.314 0.000 3.171 288 c HA 0.455 5.022 4.570 -0.006 0.000 0.336 288 c C -1.633 172.507 174.090 0.083 0.000 1.198 288 c CA -0.428 56.013 56.329 0.186 0.000 1.319 288 c CB 1.343 43.965 42.510 0.187 0.000 1.682 288 c HN 0.897 nan 8.230 nan 0.000 0.497 289 Q N 3.853 123.669 119.800 0.027 0.000 2.394 289 Q HA 0.507 4.843 4.340 -0.006 0.000 0.259 289 Q C -0.650 175.291 176.000 -0.098 0.000 1.021 289 Q CA -0.206 55.582 55.803 -0.025 0.000 0.805 289 Q CB 1.533 30.265 28.738 -0.011 0.000 1.226 289 Q HN 0.737 nan 8.270 nan 0.000 0.476 290 I N 5.565 126.013 120.570 -0.203 0.000 2.416 290 I HA 0.221 4.388 4.170 -0.006 0.000 0.288 290 I C -1.896 174.043 176.117 -0.298 0.000 1.051 290 I CA -1.898 59.155 61.300 -0.412 0.000 1.375 290 I CB 0.838 38.398 38.000 -0.733 0.000 1.407 290 I HN 0.266 nan 8.210 nan 0.000 0.516 291 P HA 0.130 nan 4.420 nan 0.000 0.284 291 P C -0.894 176.352 177.300 -0.091 0.000 1.253 291 P CA -0.272 62.775 63.100 -0.088 0.000 0.800 291 P CB 2.283 33.979 31.700 -0.007 0.000 0.961 292 V N 5.575 125.479 119.914 -0.016 0.000 2.501 292 V HA 0.246 4.363 4.120 -0.006 0.000 0.277 292 V C -1.861 174.312 176.094 0.131 0.000 1.004 292 V CA -1.858 60.463 62.300 0.035 0.000 0.862 292 V CB 1.881 33.646 31.823 -0.097 0.000 1.035 292 V HN 0.449 nan 8.190 nan 0.000 0.448 293 P HA 0.124 nan 4.420 nan 0.000 0.226 293 P C -0.066 177.319 177.300 0.142 0.000 1.161 293 P CA 0.681 63.856 63.100 0.125 0.000 0.804 293 P CB 0.235 31.997 31.700 0.104 0.000 0.829 294 D N -0.213 120.295 120.400 0.180 0.000 2.456 294 D HA 0.159 4.795 4.640 -0.006 0.000 0.287 294 D C -1.882 174.531 176.300 0.189 0.000 1.186 294 D CA -2.254 51.851 54.000 0.175 0.000 0.916 294 D CB 0.554 41.472 40.800 0.197 0.000 1.029 294 D HN 0.122 nan 8.370 nan 0.000 0.498 295 P HA -0.163 nan 4.420 nan 0.000 0.217 295 P C 1.223 178.549 177.300 0.043 0.000 1.151 295 P CA 0.956 64.102 63.100 0.076 0.000 0.828 295 P CB 0.424 32.201 31.700 0.128 0.000 0.788 296 A N 0.225 123.077 122.820 0.054 0.000 1.872 296 A HA -0.078 4.239 4.320 -0.006 0.000 0.214 296 A C 2.339 179.907 177.584 -0.026 0.000 1.187 296 A CA 2.204 54.251 52.037 0.017 0.000 0.614 296 A CB -1.803 17.212 19.000 0.025 0.000 0.826 296 A HN 0.188 nan 8.150 nan 0.000 0.442 297 T N -0.476 114.061 114.554 -0.028 0.000 2.821 297 T HA -0.050 4.296 4.350 -0.006 0.000 0.267 297 T C 0.490 174.970 174.700 -0.366 0.000 1.046 297 T CA 1.119 63.131 62.100 -0.147 0.000 1.139 297 T CB -0.255 68.569 68.868 -0.074 0.000 0.871 297 T HN 0.536 nan 8.240 nan 0.000 0.454 298 H N -0.178 118.874 119.070 -0.030 0.000 2.854 298 H HA 0.423 4.975 4.556 -0.006 0.000 0.275 298 H C 0.624 175.915 175.328 -0.060 0.000 1.198 298 H CA -0.351 55.628 56.048 -0.115 0.000 1.489 298 H CB 1.084 30.719 29.762 -0.210 0.000 1.519 298 H HN 0.291 nan 8.280 nan 0.000 0.503 299 G N 1.591 110.385 108.800 -0.011 0.000 3.233 299 G HA2 -0.009 3.947 3.960 -0.006 0.000 0.234 299 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.234 299 G C 0.341 175.251 174.900 0.016 0.000 1.137 299 G CA -0.011 45.088 45.100 -0.000 0.000 0.763 299 G HN 0.282 nan 8.290 nan 0.000 0.549 300 Q N 0.438 120.218 119.800 -0.033 0.000 2.339 300 Q HA 0.384 4.720 4.340 -0.006 0.000 0.268 300 Q C -1.789 174.139 176.000 -0.120 0.000 1.027 300 Q CA -0.532 55.254 55.803 -0.030 0.000 0.759 300 Q CB 1.947 30.657 28.738 -0.047 0.000 1.244 300 Q HN 0.374 nan 8.270 nan 0.000 0.464 301 Y N 2.038 122.337 120.300 -0.002 0.000 2.332 301 Y HA 0.393 4.940 4.550 -0.006 0.000 0.326 301 Y C 0.142 176.051 175.900 0.015 0.000 0.978 301 Y CA -0.604 57.511 58.100 0.025 0.000 1.205 301 Y CB 1.563 40.030 38.460 0.013 0.000 1.131 301 Y HN 0.536 nan 8.280 nan 0.000 0.462 302 I N 6.464 127.110 120.570 0.127 0.000 2.281 302 I HA 0.368 4.534 4.170 -0.006 0.000 0.293 302 I C -0.383 175.796 176.117 0.104 0.000 1.085 302 I CA -0.705 60.641 61.300 0.077 0.000 1.257 302 I CB -0.175 37.843 38.000 0.029 0.000 1.430 302 I HN 0.401 nan 8.210 nan 0.000 0.489 303 V N 3.705 123.669 119.914 0.084 0.000 2.834 303 V HA 0.912 5.029 4.120 -0.006 0.000 0.301 303 V C 0.283 176.389 176.094 0.020 0.000 1.066 303 V CA 0.207 62.551 62.300 0.074 0.000 1.052 303 V CB 0.775 32.594 31.823 -0.006 0.000 1.021 303 V HN 0.901 nan 8.190 nan 0.000 0.480 304 S N 1.668 117.394 115.700 0.044 0.000 2.556 304 S HA 0.807 5.273 4.470 -0.006 0.000 0.271 304 S C -0.909 173.719 174.600 0.046 0.000 1.135 304 S CA -0.683 57.528 58.200 0.019 0.000 0.858 304 S CB 2.127 65.342 63.200 0.025 0.000 1.114 304 S HN 1.180 nan 8.310 nan 0.000 0.468 305 V N 4.508 124.411 119.914 -0.019 0.000 2.380 305 V HA 0.616 4.732 4.120 -0.006 0.000 0.286 305 V C -0.451 175.766 176.094 0.205 0.000 1.015 305 V CA -0.413 61.886 62.300 -0.002 0.000 0.834 305 V CB 0.915 32.528 31.823 -0.351 0.000 1.009 305 V HN 0.976 nan 8.190 nan 0.000 0.428 306 Q N 4.762 124.809 119.800 0.412 0.000 2.683 306 Q HA 0.636 4.972 4.340 -0.006 0.000 0.302 306 Q C -3.113 173.169 176.000 0.470 0.000 1.042 306 Q CA -2.573 53.436 55.803 0.343 0.000 0.773 306 Q CB 2.055 30.776 28.738 -0.028 0.000 1.508 306 Q HN 0.273 nan 8.270 nan 0.000 0.459 307 P HA 0.031 nan 4.420 nan 0.000 0.262 307 P C -0.680 176.718 177.300 0.164 0.000 1.199 307 P CA 0.293 63.417 63.100 0.041 0.000 0.763 307 P CB 0.329 31.988 31.700 -0.070 0.000 0.790 308 R N 4.163 124.783 120.500 0.201 0.000 2.389 308 R HA 0.131 4.467 4.340 -0.006 0.000 0.295 308 R C 0.436 176.808 176.300 0.119 0.000 1.075 308 R CA -0.519 55.738 56.100 0.261 0.000 1.005 308 R CB 0.364 30.765 30.300 0.168 0.000 0.987 308 R HN 0.378 nan 8.270 nan 0.000 0.452 309 R N 3.590 124.169 120.500 0.132 0.000 2.824 309 R HA 0.037 4.374 4.340 -0.006 0.000 0.240 309 R C -1.112 175.214 176.300 0.043 0.000 1.548 309 R CA 0.142 56.281 56.100 0.066 0.000 1.119 309 R CB -0.281 30.060 30.300 0.068 0.000 1.189 309 R HN 0.547 nan 8.270 nan 0.000 0.596 310 A N 4.615 127.448 122.820 0.021 0.000 2.252 310 A HA 0.312 4.628 4.320 -0.006 0.000 0.309 310 A C -0.669 176.921 177.584 0.010 0.000 1.285 310 A CA -0.519 51.525 52.037 0.011 0.000 0.900 310 A CB 0.579 19.573 19.000 -0.009 0.000 1.157 310 A HN 0.764 nan 8.150 nan 0.000 0.536 311 E N 1.477 121.691 120.200 0.025 0.000 2.343 311 E HA 0.420 4.766 4.350 -0.006 0.000 0.270 311 E C -1.062 175.572 176.600 0.057 0.000 0.895 311 E CA -0.873 55.546 56.400 0.032 0.000 0.767 311 E CB 2.541 32.262 29.700 0.035 0.000 1.248 311 E HN 0.578 nan 8.360 nan 0.000 0.440 312 K N 2.374 122.801 120.400 0.044 0.000 2.235 312 K HA 0.159 4.475 4.320 -0.006 0.000 0.266 312 K C -0.807 175.823 176.600 0.051 0.000 0.980 312 K CA -0.698 55.613 56.287 0.039 0.000 0.849 312 K CB 0.593 33.079 32.500 -0.024 0.000 1.098 312 K HN 0.572 nan 8.250 nan 0.000 0.445 313 H N 4.571 123.634 119.070 -0.011 0.000 2.668 313 H HA 0.252 4.805 4.556 -0.006 0.000 0.303 313 H C -0.617 174.704 175.328 -0.012 0.000 1.074 313 H CA -0.618 55.424 56.048 -0.010 0.000 1.406 313 H CB 0.557 30.315 29.762 -0.008 0.000 1.442 313 H HN 0.287 nan 8.280 nan 0.000 0.482 314 I N 3.768 124.316 120.570 -0.037 0.000 2.382 314 I HA 0.172 4.338 4.170 -0.006 0.000 0.285 314 I C 0.299 176.407 176.117 -0.014 0.000 1.007 314 I CA -0.687 60.566 61.300 -0.079 0.000 1.142 314 I CB 1.465 39.429 38.000 -0.060 0.000 1.289 314 I HN 0.584 nan 8.210 nan 0.000 0.453 315 K N 4.597 124.991 120.400 -0.009 0.000 2.284 315 K HA 0.421 4.737 4.320 -0.006 0.000 0.287 315 K C 1.371 177.972 176.600 0.001 0.000 1.081 315 K CA 0.253 56.553 56.287 0.020 0.000 0.910 315 K CB 0.972 33.498 32.500 0.043 0.000 1.088 315 K HN 0.812 nan 8.250 nan 0.000 0.478 316 S N 2.316 118.017 115.700 0.003 0.000 2.393 316 S HA -0.271 4.196 4.470 -0.006 0.000 0.235 316 S C 1.730 176.326 174.600 -0.006 0.000 1.061 316 S CA 2.601 60.798 58.200 -0.004 0.000 1.129 316 S CB -0.837 62.364 63.200 0.000 0.000 1.011 316 S HN 0.783 nan 8.310 nan 0.000 0.436 317 S N -0.042 115.660 115.700 0.003 0.000 2.584 317 S HA 0.137 4.603 4.470 -0.006 0.000 0.240 317 S C 1.310 175.915 174.600 0.008 0.000 0.975 317 S CA 1.079 59.281 58.200 0.004 0.000 0.949 317 S CB -0.112 63.094 63.200 0.010 0.000 0.761 317 S HN 0.440 nan 8.310 nan 0.000 0.536 318 V N 0.527 120.442 119.914 0.002 0.000 3.570 318 V HA 0.257 4.374 4.120 -0.006 0.000 0.257 318 V C 0.199 176.273 176.094 -0.034 0.000 1.272 318 V CA 0.245 62.542 62.300 -0.004 0.000 1.079 318 V CB -0.381 31.442 31.823 -0.000 0.000 0.829 318 V HN 0.361 nan 8.190 nan 0.000 0.454 319 N N 0.894 119.571 118.700 -0.037 0.000 2.761 319 N HA 0.434 5.170 4.740 -0.006 0.000 0.317 319 N C -0.446 175.034 175.510 -0.049 0.000 1.546 319 N CA 0.006 53.026 53.050 -0.050 0.000 1.015 319 N CB 0.253 38.709 38.487 -0.051 0.000 1.343 319 N HN 0.379 nan 8.380 nan 0.000 0.504 320 I N 0.325 120.862 120.570 -0.055 0.000 2.612 320 I HA 0.286 4.453 4.170 -0.006 0.000 0.295 320 I C 0.253 176.325 176.117 -0.076 0.000 1.011 320 I CA -0.670 60.594 61.300 -0.060 0.000 1.326 320 I CB 1.394 39.358 38.000 -0.060 0.000 1.427 320 I HN 0.168 nan 8.210 nan 0.000 0.537 321 Q N 5.998 125.755 119.800 -0.071 0.000 2.371 321 Q HA 0.413 4.750 4.340 -0.006 0.000 0.244 321 Q C -1.619 174.337 176.000 -0.072 0.000 0.882 321 Q CA -0.523 55.236 55.803 -0.074 0.000 0.866 321 Q CB 1.468 30.172 28.738 -0.057 0.000 1.399 321 Q HN 0.597 nan 8.270 nan 0.000 0.432 322 M N 1.699 121.244 119.600 -0.092 0.000 2.114 322 M HA 0.631 5.107 4.480 -0.006 0.000 0.293 322 M C 0.252 176.515 176.300 -0.062 0.000 1.201 322 M CA -0.347 54.897 55.300 -0.094 0.000 1.107 322 M CB 0.732 33.240 32.600 -0.154 0.000 1.405 322 M HN 0.762 nan 8.290 nan 0.000 0.486 323 A N 1.603 124.396 122.820 -0.046 0.000 2.304 323 A HA 0.620 4.936 4.320 -0.006 0.000 0.301 323 A C -2.353 175.223 177.584 -0.013 0.000 1.132 323 A CA -1.601 50.420 52.037 -0.026 0.000 0.819 323 A CB -0.302 18.690 19.000 -0.014 0.000 1.094 323 A HN 0.507 nan 8.150 nan 0.000 0.492 324 P HA 0.175 nan 4.420 nan 0.000 0.267 324 P C -2.557 174.752 177.300 0.014 0.000 1.209 324 P CA -0.486 62.615 63.100 0.002 0.000 0.763 324 P CB 0.200 31.905 31.700 0.007 0.000 0.816 325 P HA 0.236 nan 4.420 nan 0.000 0.278 325 P C 0.096 177.381 177.300 -0.025 0.000 1.266 325 P CA -0.229 62.879 63.100 0.014 0.000 0.807 325 P CB 0.608 32.324 31.700 0.027 0.000 1.094 326 S N 0.059 115.747 115.700 -0.021 0.000 2.693 326 S HA 0.476 4.943 4.470 -0.006 0.000 0.276 326 S C 0.903 175.466 174.600 -0.062 0.000 1.192 326 S CA -0.647 57.537 58.200 -0.027 0.000 0.994 326 S CB 0.222 63.421 63.200 -0.002 0.000 1.012 326 S HN 0.497 nan 8.310 nan 0.000 0.550 327 L N -0.044 121.151 121.223 -0.046 0.000 2.641 327 L HA 0.285 4.621 4.340 -0.006 0.000 0.207 327 L C 1.455 178.327 176.870 0.004 0.000 1.049 327 L CA 0.844 55.652 54.840 -0.052 0.000 0.866 327 L CB -0.397 41.623 42.059 -0.064 0.000 1.264 327 L HN 0.931 nan 8.230 nan 0.000 0.483 328 Q N 1.429 121.236 119.800 0.012 0.000 2.621 328 Q HA -0.142 4.194 4.340 -0.006 0.000 0.172 328 Q C -0.345 175.659 176.000 0.007 0.000 1.376 328 Q CA 0.718 56.532 55.803 0.018 0.000 0.657 328 Q CB -2.876 25.872 28.738 0.017 0.000 0.774 328 Q HN 0.208 nan 8.270 nan 0.000 0.312 329 V N 3.313 123.222 119.914 -0.009 0.000 2.715 329 V HA 0.529 4.645 4.120 -0.006 0.000 0.299 329 V C 1.040 177.059 176.094 -0.125 0.000 1.054 329 V CA 0.237 62.469 62.300 -0.113 0.000 1.077 329 V CB 1.783 33.453 31.823 -0.254 0.000 0.972 329 V HN 0.917 nan 8.190 nan 0.000 0.484 330 T N 3.896 118.360 114.554 -0.151 0.000 2.823 330 T HA 0.699 5.045 4.350 -0.006 0.000 0.279 330 T C 0.113 174.712 174.700 -0.168 0.000 0.998 330 T CA -0.580 61.451 62.100 -0.115 0.000 0.994 330 T CB 1.412 70.240 68.868 -0.067 0.000 0.960 330 T HN 0.889 nan 8.240 nan 0.000 0.448 331 K N 2.029 122.352 120.400 -0.128 0.000 2.621 331 K HA 0.475 4.791 4.320 -0.006 0.000 0.233 331 K C -1.267 175.291 176.600 -0.070 0.000 0.972 331 K CA -0.887 55.324 56.287 -0.127 0.000 0.988 331 K CB 0.737 33.156 32.500 -0.134 0.000 1.187 331 K HN 0.789 nan 8.250 nan 0.000 0.471 332 D N 1.038 121.402 120.400 -0.060 0.000 2.502 332 D HA 0.596 5.232 4.640 -0.006 0.000 0.249 332 D C 1.112 177.393 176.300 -0.031 0.000 1.092 332 D CA 1.107 55.085 54.000 -0.037 0.000 0.839 332 D CB 1.709 42.490 40.800 -0.031 0.000 1.264 332 D HN 0.771 nan 8.370 nan 0.000 0.511 333 G N 3.530 112.317 108.800 -0.021 0.000 5.431 333 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.322 333 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.322 333 G C 0.293 175.184 174.900 -0.014 0.000 1.370 333 G CA 0.726 45.818 45.100 -0.014 0.000 0.963 333 G HN 0.862 nan 8.290 nan 0.000 0.797 334 D N 0.052 120.440 120.400 -0.021 0.000 2.542 334 D HA 0.762 5.398 4.640 -0.006 0.000 0.252 334 D C 0.030 176.302 176.300 -0.046 0.000 1.222 334 D CA 1.065 55.053 54.000 -0.020 0.000 0.895 334 D CB 1.209 42.005 40.800 -0.007 0.000 1.207 334 D HN 1.034 nan 8.370 nan 0.000 0.558 335 S N 0.319 115.980 115.700 -0.065 0.000 2.563 335 S HA 0.464 4.931 4.470 -0.006 0.000 0.294 335 S C 0.627 175.133 174.600 -0.157 0.000 1.279 335 S CA 1.557 59.666 58.200 -0.150 0.000 1.069 335 S CB -0.435 62.658 63.200 -0.178 0.000 0.828 335 S HN 1.560 nan 8.310 nan 0.000 0.497 336 Y N 1.811 121.984 120.300 -0.211 0.000 3.004 336 Y HA 0.270 4.817 4.550 -0.006 0.000 0.236 336 Y C 1.108 176.921 175.900 -0.146 0.000 1.097 336 Y CA 0.141 58.157 58.100 -0.141 0.000 1.351 336 Y CB -1.321 37.114 38.460 -0.042 0.000 1.406 336 Y HN 1.034 nan 8.280 nan 0.000 0.460 337 S N 0.932 116.561 115.700 -0.118 0.000 2.586 337 S HA 0.596 5.062 4.470 -0.006 0.000 0.256 337 S C -0.191 174.378 174.600 -0.051 0.000 1.392 337 S CA 1.056 59.225 58.200 -0.052 0.000 0.983 337 S CB 0.308 63.481 63.200 -0.046 0.000 0.897 337 S HN 2.341 nan 8.310 nan 0.000 0.566 338 L N -1.438 119.861 121.223 0.125 0.000 2.565 338 L HA 0.906 5.242 4.340 -0.006 0.000 0.261 338 L C -0.009 177.106 176.870 0.408 0.000 0.932 338 L CA -0.817 54.149 54.840 0.211 0.000 0.878 338 L CB 0.198 42.436 42.059 0.298 0.000 1.333 338 L HN 1.388 nan 8.230 nan 0.000 0.409 339 R N 1.147 121.795 120.500 0.247 0.000 2.459 339 R HA 0.705 5.041 4.340 -0.006 0.000 0.281 339 R C -0.521 176.014 176.300 0.391 0.000 1.050 339 R CA -0.304 55.979 56.100 0.304 0.000 1.055 339 R CB 0.646 31.022 30.300 0.127 0.000 1.045 339 R HN 1.164 nan 8.270 nan 0.000 0.495 340 W N 1.141 122.412 121.300 -0.048 0.000 2.318 340 W HA 0.410 5.066 4.660 -0.006 0.000 0.315 340 W C 0.051 176.542 176.519 -0.047 0.000 1.033 340 W CA -0.395 56.906 57.345 -0.074 0.000 1.275 340 W CB 1.537 30.924 29.460 -0.121 0.000 1.250 340 W HN 0.957 nan 8.180 nan 0.000 0.421 341 E N 2.113 122.386 120.200 0.122 0.000 1.861 341 E HA 0.275 4.621 4.350 -0.006 0.000 0.263 341 E C 0.080 176.757 176.600 0.129 0.000 1.137 341 E CA -0.272 56.182 56.400 0.089 0.000 0.944 341 E CB 0.163 29.889 29.700 0.043 0.000 1.092 341 E HN 0.263 nan 8.360 nan 0.000 0.420 342 T N 3.979 118.632 114.554 0.166 0.000 2.769 342 T HA 0.154 4.500 4.350 -0.006 0.000 0.293 342 T C 0.661 175.443 174.700 0.137 0.000 0.931 342 T CA -0.525 61.710 62.100 0.225 0.000 1.139 342 T CB 0.125 69.153 68.868 0.266 0.000 0.881 342 T HN 0.477 nan 8.240 nan 0.000 0.532 343 M N 3.646 123.315 119.600 0.114 0.000 2.685 343 M HA 0.115 4.591 4.480 -0.006 0.000 0.316 343 M C 0.931 177.270 176.300 0.066 0.000 1.523 343 M CA -0.455 54.882 55.300 0.062 0.000 1.472 343 M CB -1.269 31.352 32.600 0.034 0.000 1.525 343 M HN 0.781 nan 8.290 nan 0.000 0.471 344 K N 5.058 125.489 120.400 0.051 0.000 2.258 344 K HA 0.048 4.364 4.320 -0.006 0.000 0.266 344 K C 0.278 176.876 176.600 -0.003 0.000 1.204 344 K CA 0.518 56.824 56.287 0.033 0.000 1.206 344 K CB -0.893 31.604 32.500 -0.005 0.000 0.854 344 K HN 0.727 nan 8.250 nan 0.000 0.453 345 M N 3.618 123.238 119.600 0.033 0.000 2.217 345 M HA 0.124 4.600 4.480 -0.006 0.000 0.354 345 M C 1.138 177.406 176.300 -0.053 0.000 1.225 345 M CA -0.552 54.753 55.300 0.008 0.000 1.137 345 M CB 1.063 33.698 32.600 0.059 0.000 1.576 345 M HN 0.740 nan 8.290 nan 0.000 0.461 346 R N 4.153 124.588 120.500 -0.107 0.000 2.561 346 R HA -0.145 4.191 4.340 -0.006 0.000 0.347 346 R C -0.980 175.247 176.300 -0.122 0.000 0.916 346 R CA 0.199 56.155 56.100 -0.240 0.000 1.063 346 R CB -0.974 29.229 30.300 -0.162 0.000 0.916 346 R HN 0.683 nan 8.270 nan 0.000 0.410 347 Y N -0.729 119.601 120.300 0.050 0.000 2.975 347 Y HA -0.285 4.261 4.550 -0.006 0.000 0.218 347 Y C 0.369 176.309 175.900 0.065 0.000 1.125 347 Y CA 1.519 59.651 58.100 0.052 0.000 1.098 347 Y CB -1.647 36.835 38.460 0.035 0.000 1.204 347 Y HN 0.715 nan 8.280 nan 0.000 0.568 348 E N 0.568 120.864 120.200 0.160 0.000 2.146 348 E HA 0.279 4.626 4.350 -0.006 0.000 0.282 348 E C -0.684 176.011 176.600 0.159 0.000 0.989 348 E CA -0.943 55.539 56.400 0.137 0.000 0.799 348 E CB 0.434 30.187 29.700 0.089 0.000 1.088 348 E HN 0.267 nan 8.360 nan 0.000 0.397 349 H N 5.571 124.670 119.070 0.049 0.000 2.820 349 H HA 0.410 4.962 4.556 -0.006 0.000 0.278 349 H C -0.930 174.386 175.328 -0.021 0.000 1.142 349 H CA -0.297 55.758 56.048 0.011 0.000 1.346 349 H CB -0.291 29.475 29.762 0.006 0.000 1.438 349 H HN 0.467 nan 8.280 nan 0.000 0.473 350 I N 4.048 124.392 120.570 -0.376 0.000 2.619 350 I HA 0.163 4.329 4.170 -0.006 0.000 0.292 350 I C -0.533 175.229 176.117 -0.591 0.000 1.100 350 I CA -1.097 59.979 61.300 -0.373 0.000 1.043 350 I CB 2.218 40.191 38.000 -0.046 0.000 1.239 350 I HN 0.499 nan 8.210 nan 0.000 0.420 351 D N 4.570 124.701 120.400 -0.448 0.000 2.341 351 D HA 0.288 4.925 4.640 -0.006 0.000 0.245 351 D C -0.604 175.556 176.300 -0.234 0.000 1.106 351 D CA 0.199 53.970 54.000 -0.382 0.000 0.905 351 D CB 0.879 41.552 40.800 -0.211 0.000 1.202 351 D HN 0.346 nan 8.370 nan 0.000 0.426 352 H N -0.208 118.782 119.070 -0.133 0.000 2.717 352 H HA 0.401 4.953 4.556 -0.006 0.000 0.366 352 H C -0.214 174.875 175.328 -0.397 0.000 1.132 352 H CA -0.607 55.254 56.048 -0.310 0.000 1.180 352 H CB 1.543 31.063 29.762 -0.403 0.000 1.678 352 H HN 0.159 nan 8.280 nan 0.000 0.537 353 T N 0.832 115.194 114.554 -0.320 0.000 2.855 353 T HA 0.697 5.044 4.350 -0.006 0.000 0.281 353 T C -0.265 174.299 174.700 -0.225 0.000 1.007 353 T CA -0.687 61.328 62.100 -0.142 0.000 1.009 353 T CB 1.012 69.860 68.868 -0.033 0.000 0.983 353 T HN 0.202 nan 8.240 nan 0.000 0.455 354 F N 0.324 120.488 119.950 0.356 0.000 2.598 354 F HA 0.662 5.186 4.527 -0.006 0.000 0.327 354 F C 0.505 176.516 175.800 0.350 0.000 1.057 354 F CA -1.212 57.033 58.000 0.408 0.000 0.957 354 F CB 1.946 41.313 39.000 0.611 0.000 1.278 354 F HN 0.605 nan 8.300 nan 0.000 0.484 355 E N 2.169 122.620 120.200 0.418 0.000 2.279 355 E HA 0.495 4.841 4.350 -0.006 0.000 0.252 355 E C -1.532 175.226 176.600 0.262 0.000 0.894 355 E CA -0.307 56.230 56.400 0.229 0.000 0.785 355 E CB 0.974 30.593 29.700 -0.136 0.000 1.237 355 E HN 0.524 nan 8.360 nan 0.000 0.418 356 I N 2.189 122.917 120.570 0.263 0.000 2.428 356 I HA 0.344 4.510 4.170 -0.006 0.000 0.296 356 I C 0.084 176.317 176.117 0.193 0.000 0.985 356 I CA -0.766 60.658 61.300 0.206 0.000 1.260 356 I CB 1.450 39.616 38.000 0.277 0.000 1.389 356 I HN 0.333 nan 8.210 nan 0.000 0.484 357 Q N 3.807 123.713 119.800 0.177 0.000 2.356 357 Q HA 0.461 4.797 4.340 -0.006 0.000 0.270 357 Q C -1.409 174.905 176.000 0.525 0.000 1.058 357 Q CA -0.876 55.081 55.803 0.257 0.000 0.802 357 Q CB 2.757 31.531 28.738 0.059 0.000 1.303 357 Q HN 0.435 nan 8.270 nan 0.000 0.444 358 Y N 0.997 121.445 120.300 0.247 0.000 2.344 358 Y HA 0.546 5.092 4.550 -0.006 0.000 0.330 358 Y C 0.810 176.706 175.900 -0.006 0.000 1.330 358 Y CA -0.639 57.554 58.100 0.155 0.000 1.479 358 Y CB 0.879 39.402 38.460 0.105 0.000 1.428 358 Y HN 0.644 nan 8.280 nan 0.000 0.544 359 R N -0.657 119.815 120.500 -0.047 0.000 3.431 359 R HA 0.554 4.891 4.340 -0.006 0.000 0.267 359 R C -1.895 174.204 176.300 -0.334 0.000 0.910 359 R CA -0.108 55.775 56.100 -0.361 0.000 0.782 359 R CB 0.350 30.096 30.300 -0.923 0.000 1.663 359 R HN 0.630 nan 8.270 nan 0.000 0.451 360 K N 0.257 120.424 120.400 -0.387 0.000 2.639 360 K HA 0.163 4.479 4.320 -0.006 0.000 0.279 360 K C -0.687 175.707 176.600 -0.344 0.000 0.976 360 K CA 0.043 56.137 56.287 -0.322 0.000 0.861 360 K CB 0.917 33.274 32.500 -0.237 0.000 1.436 360 K HN 0.631 nan 8.250 nan 0.000 0.400 361 D N 0.629 120.833 120.400 -0.327 0.000 2.378 361 D HA -0.055 4.582 4.640 -0.006 0.000 0.222 361 D C 0.791 176.917 176.300 -0.289 0.000 0.980 361 D CA 2.139 55.914 54.000 -0.375 0.000 0.907 361 D CB 0.224 40.818 40.800 -0.344 0.000 0.899 361 D HN 0.645 nan 8.370 nan 0.000 0.527 362 T N -1.074 113.337 114.554 -0.238 0.000 3.105 362 T HA 0.546 4.892 4.350 -0.006 0.000 0.253 362 T C 0.427 175.020 174.700 -0.177 0.000 1.047 362 T CA -0.203 61.787 62.100 -0.182 0.000 0.944 362 T CB 0.810 69.593 68.868 -0.142 0.000 1.016 362 T HN 0.149 nan 8.240 nan 0.000 0.544 363 A N 0.601 123.285 122.820 -0.228 0.000 2.566 363 A HA 0.769 5.086 4.320 -0.006 0.000 0.292 363 A C -0.337 177.076 177.584 -0.286 0.000 1.112 363 A CA -0.726 51.184 52.037 -0.212 0.000 0.707 363 A CB 1.392 20.282 19.000 -0.184 0.000 1.302 363 A HN 0.062 nan 8.150 nan 0.000 0.409 364 T N -0.787 113.639 114.554 -0.213 0.000 2.928 364 T HA 0.386 4.733 4.350 -0.006 0.000 0.284 364 T C 0.503 175.093 174.700 -0.182 0.000 1.008 364 T CA -0.196 61.780 62.100 -0.207 0.000 1.057 364 T CB 0.289 69.114 68.868 -0.073 0.000 1.018 364 T HN 0.523 nan 8.240 nan 0.000 0.493 365 W N 1.964 123.224 121.300 -0.068 0.000 2.389 365 W HA -0.017 4.640 4.660 -0.007 0.000 0.267 365 W C 2.484 178.968 176.519 -0.057 0.000 1.219 365 W CA 0.736 58.026 57.345 -0.090 0.000 1.189 365 W CB -0.248 29.122 29.460 -0.151 0.000 1.129 365 W HN 0.818 nan 8.180 nan 0.000 0.581 366 K N 0.467 120.958 120.400 0.150 0.000 2.504 366 K HA -0.073 4.243 4.320 -0.006 0.000 0.195 366 K C 0.504 177.146 176.600 0.069 0.000 1.036 366 K CA 1.559 57.907 56.287 0.101 0.000 0.984 366 K CB -0.613 31.927 32.500 0.067 0.000 0.788 366 K HN 0.266 nan 8.250 nan 0.000 0.488 367 D N -0.303 120.126 120.400 0.047 0.000 2.891 367 D HA 0.254 4.890 4.640 -0.006 0.000 0.312 367 D C -0.067 176.258 176.300 0.042 0.000 1.354 367 D CA 0.207 54.224 54.000 0.029 0.000 0.838 367 D CB 0.286 41.083 40.800 -0.005 0.000 1.117 367 D HN 0.469 nan 8.370 nan 0.000 0.473 368 S N 0.254 116.010 115.700 0.093 0.000 2.722 368 S HA 0.680 5.146 4.470 -0.006 0.000 0.292 368 S C 0.410 175.067 174.600 0.094 0.000 1.135 368 S CA -0.673 57.608 58.200 0.137 0.000 1.003 368 S CB 0.852 64.219 63.200 0.278 0.000 1.067 368 S HN 0.206 nan 8.310 nan 0.000 0.546 369 K N 1.227 121.660 120.400 0.056 0.000 2.240 369 K HA 0.673 4.990 4.320 -0.006 0.000 0.271 369 K C -0.046 176.492 176.600 -0.104 0.000 1.018 369 K CA -0.179 56.027 56.287 -0.135 0.000 0.874 369 K CB 0.061 32.250 32.500 -0.517 0.000 1.098 369 K HN 1.073 nan 8.250 nan 0.000 0.458 370 T N -0.162 114.372 114.554 -0.033 0.000 3.149 370 T HA 0.376 4.722 4.350 -0.006 0.000 0.373 370 T C -0.312 174.413 174.700 0.042 0.000 1.364 370 T CA -0.619 61.503 62.100 0.036 0.000 1.110 370 T CB 0.502 69.414 68.868 0.073 0.000 1.127 370 T HN 0.601 nan 8.240 nan 0.000 0.576 371 E N 2.673 122.897 120.200 0.041 0.000 2.180 371 E HA 0.327 4.673 4.350 -0.006 0.000 0.283 371 E C -0.621 176.081 176.600 0.171 0.000 1.061 371 E CA -0.134 56.314 56.400 0.080 0.000 0.861 371 E CB 0.443 30.186 29.700 0.073 0.000 1.056 371 E HN 0.552 nan 8.360 nan 0.000 0.407 372 T N 6.519 121.174 114.554 0.168 0.000 2.770 372 T HA 0.545 4.891 4.350 -0.006 0.000 0.283 372 T C -0.469 174.354 174.700 0.205 0.000 0.988 372 T CA -0.707 61.531 62.100 0.230 0.000 0.957 372 T CB 0.050 69.055 68.868 0.228 0.000 0.930 372 T HN 0.504 nan 8.240 nan 0.000 0.443 373 L N 0.839 122.216 121.223 0.256 0.000 2.397 373 L HA 0.720 5.056 4.340 -0.006 0.000 0.251 373 L C -1.089 175.918 176.870 0.228 0.000 1.064 373 L CA -1.425 53.528 54.840 0.188 0.000 0.859 373 L CB 1.922 44.056 42.059 0.125 0.000 1.468 373 L HN 0.319 nan 8.230 nan 0.000 0.411 374 Q N 0.323 120.205 119.800 0.137 0.000 2.282 374 Q HA 0.343 4.679 4.340 -0.006 0.000 0.260 374 Q C -0.731 175.324 176.000 0.090 0.000 0.964 374 Q CA -0.644 55.236 55.803 0.129 0.000 0.880 374 Q CB 1.615 30.386 28.738 0.054 0.000 1.286 374 Q HN 0.769 nan 8.270 nan 0.000 0.445 375 N N -0.227 118.579 118.700 0.177 0.000 2.696 375 N HA -0.249 4.487 4.740 -0.006 0.000 0.249 375 N C -1.006 174.274 175.510 -0.383 0.000 1.090 375 N CA 0.984 54.060 53.050 0.043 0.000 0.716 375 N CB -0.742 37.737 38.487 -0.013 0.000 1.020 375 N HN 0.636 nan 8.380 nan 0.000 0.548 376 A N -0.532 122.029 122.820 -0.431 0.000 2.271 376 A HA 0.605 4.921 4.320 -0.006 0.000 0.288 376 A C 0.520 177.129 177.584 -1.626 0.000 1.094 376 A CA -0.230 51.307 52.037 -0.833 0.000 0.828 376 A CB 0.603 19.274 19.000 -0.548 0.000 1.091 376 A HN 0.442 nan 8.150 nan 0.000 0.493 377 H N -0.460 117.935 119.070 -1.124 0.000 3.182 377 H HA 0.443 4.996 4.556 -0.006 0.000 0.254 377 H C -0.609 174.122 175.328 -0.994 0.000 1.197 377 H CA 0.410 55.748 56.048 -1.183 0.000 1.061 377 H CB 0.605 30.106 29.762 -0.435 0.000 1.722 377 H HN 0.516 nan 8.280 nan 0.000 0.662 378 S N 0.251 115.293 115.700 -1.097 0.000 2.688 378 S HA 0.511 4.977 4.470 -0.006 0.000 0.266 378 S C -1.031 173.413 174.600 -0.261 0.000 1.061 378 S CA -0.699 57.254 58.200 -0.412 0.000 0.844 378 S CB 1.893 65.022 63.200 -0.119 0.000 1.103 378 S HN 0.357 nan 8.310 nan 0.000 0.471 379 M N 0.615 120.221 119.600 0.011 0.000 3.079 379 M HA 0.987 5.463 4.480 -0.006 0.000 0.277 379 M C -1.516 174.828 176.300 0.075 0.000 1.317 379 M CA -0.934 54.403 55.300 0.061 0.000 0.793 379 M CB 1.227 33.938 32.600 0.185 0.000 1.690 379 M HN 0.731 nan 8.290 nan 0.000 0.451 380 A N 0.244 123.121 122.820 0.094 0.000 2.322 380 A HA 1.070 5.387 4.320 -0.006 0.000 0.327 380 A C -0.796 176.879 177.584 0.151 0.000 1.134 380 A CA -0.142 51.946 52.037 0.085 0.000 0.831 380 A CB 1.541 20.576 19.000 0.059 0.000 1.288 380 A HN 2.157 nan 8.150 nan 0.000 0.472 381 L N -0.184 121.106 121.223 0.112 0.000 2.789 381 L HA 0.837 5.173 4.340 -0.006 0.000 0.258 381 L C -3.172 173.745 176.870 0.078 0.000 0.966 381 L CA -1.110 53.817 54.840 0.146 0.000 0.916 381 L CB 1.670 43.808 42.059 0.131 0.000 1.475 381 L HN 0.734 nan 8.230 nan 0.000 0.418 382 P HA 0.676 nan 4.420 nan 0.000 0.228 382 P C -0.053 177.282 177.300 0.059 0.000 1.714 382 P CA 0.431 63.570 63.100 0.065 0.000 1.253 382 P CB 1.420 33.162 31.700 0.070 0.000 1.486 383 A N 3.985 126.839 122.820 0.058 0.000 2.404 383 A HA 0.540 4.857 4.320 -0.006 0.000 0.258 383 A C 0.833 178.444 177.584 0.046 0.000 1.644 383 A CA 0.367 52.444 52.037 0.068 0.000 0.847 383 A CB -0.354 18.730 19.000 0.141 0.000 1.473 383 A HN 0.601 nan 8.150 nan 0.000 0.602 384 L N -6.294 114.954 121.223 0.042 0.000 3.317 384 L HA 0.820 5.156 4.340 -0.006 0.000 0.224 384 L C 1.106 177.989 176.870 0.022 0.000 1.944 384 L CA 0.212 55.065 54.840 0.023 0.000 1.937 384 L CB 0.346 42.408 42.059 0.006 0.000 1.936 384 L HN 0.539 nan 8.230 nan 0.000 0.556 385 E N -0.519 119.685 120.200 0.006 0.000 2.463 385 E HA 0.529 4.875 4.350 -0.006 0.000 0.193 385 E C -1.222 175.375 176.600 -0.004 0.000 1.041 385 E CA -0.093 56.309 56.400 0.004 0.000 0.879 385 E CB -1.093 28.605 29.700 -0.003 0.000 0.997 385 E HN 0.748 nan 8.360 nan 0.000 0.478 386 P HA 0.824 nan 4.420 nan 0.000 0.299 386 P C 0.108 177.400 177.300 -0.013 0.000 1.323 386 P CA 0.517 63.595 63.100 -0.038 0.000 0.896 386 P CB 1.447 33.095 31.700 -0.087 0.000 1.081 387 S N -0.330 115.358 115.700 -0.020 0.000 2.977 387 S HA 0.579 5.045 4.470 -0.006 0.000 0.250 387 S C 0.731 175.321 174.600 -0.017 0.000 1.005 387 S CA 0.969 59.191 58.200 0.035 0.000 1.081 387 S CB -0.330 62.914 63.200 0.074 0.000 1.018 387 S HN 1.032 nan 8.310 nan 0.000 0.539 388 T N 1.258 115.742 114.554 -0.116 0.000 3.855 388 T HA 0.398 4.744 4.350 -0.006 0.000 0.313 388 T C 0.123 174.706 174.700 -0.194 0.000 0.938 388 T CA -0.481 61.552 62.100 -0.111 0.000 1.011 388 T CB -0.143 68.684 68.868 -0.068 0.000 1.188 388 T HN 0.515 nan 8.240 nan 0.000 0.477 389 R N 0.573 120.850 120.500 -0.372 0.000 2.297 389 R HA 0.668 5.005 4.340 -0.006 0.000 0.308 389 R C -1.252 174.736 176.300 -0.521 0.000 1.029 389 R CA -0.736 55.103 56.100 -0.434 0.000 0.929 389 R CB 0.860 30.871 30.300 -0.482 0.000 1.046 389 R HN 0.057 nan 8.270 nan 0.000 0.461 390 Y N 1.432 121.414 120.300 -0.529 0.000 2.411 390 Y HA 0.244 4.790 4.550 -0.006 0.000 0.333 390 Y C 0.509 176.094 175.900 -0.524 0.000 1.186 390 Y CA 0.056 57.886 58.100 -0.449 0.000 1.381 390 Y CB 1.097 39.340 38.460 -0.361 0.000 1.273 390 Y HN 0.815 nan 8.280 nan 0.000 0.546 391 W N 1.072 122.231 121.300 -0.236 0.000 0.925 391 W HA 0.602 5.259 4.660 -0.006 0.000 0.329 391 W C -1.275 175.427 176.519 0.305 0.000 0.987 391 W CA -1.121 56.221 57.345 -0.006 0.000 0.869 391 W CB -0.825 28.490 29.460 -0.243 0.000 0.867 391 W HN 1.025 nan 8.180 nan 0.000 0.452 392 A N 2.047 125.054 122.820 0.311 0.000 2.679 392 A HA 0.873 5.189 4.320 -0.006 0.000 0.288 392 A C -0.753 176.811 177.584 -0.034 0.000 1.160 392 A CA -0.696 51.432 52.037 0.152 0.000 0.763 392 A CB 1.002 20.050 19.000 0.080 0.000 1.270 392 A HN 0.744 nan 8.150 nan 0.000 0.417 393 R N 1.392 121.800 120.500 -0.154 0.000 2.508 393 R HA 0.605 4.942 4.340 -0.006 0.000 0.283 393 R C -1.987 174.289 176.300 -0.040 0.000 1.120 393 R CA -0.348 55.482 56.100 -0.450 0.000 0.958 393 R CB 2.424 31.832 30.300 -1.486 0.000 1.215 393 R HN 0.457 nan 8.270 nan 0.000 0.427 394 V N 3.969 124.030 119.914 0.244 0.000 2.686 394 V HA 0.543 4.659 4.120 -0.006 0.000 0.306 394 V C -0.414 175.783 176.094 0.172 0.000 1.065 394 V CA -0.874 61.536 62.300 0.183 0.000 0.894 394 V CB 2.266 33.951 31.823 -0.230 0.000 1.004 394 V HN 0.657 nan 8.190 nan 0.000 0.424 395 R N 2.238 122.743 120.500 0.009 0.000 2.711 395 R HA 0.892 5.228 4.340 -0.006 0.000 0.284 395 R C -1.467 174.935 176.300 0.170 0.000 0.968 395 R CA -0.701 55.273 56.100 -0.210 0.000 0.924 395 R CB 2.502 32.312 30.300 -0.815 0.000 1.162 395 R HN 0.521 nan 8.270 nan 0.000 0.465 396 V N 2.003 122.007 119.914 0.150 0.000 2.823 396 V HA 0.613 4.729 4.120 -0.006 0.000 0.312 396 V C -0.263 175.797 176.094 -0.057 0.000 1.072 396 V CA -0.892 61.392 62.300 -0.027 0.000 0.937 396 V CB 2.083 33.833 31.823 -0.122 0.000 1.013 396 V HN 0.712 nan 8.190 nan 0.000 0.430 397 R N 0.784 121.130 120.500 -0.256 0.000 2.739 397 R HA 0.554 4.890 4.340 -0.006 0.000 0.271 397 R C -1.154 174.980 176.300 -0.276 0.000 1.010 397 R CA -0.571 55.313 56.100 -0.360 0.000 0.897 397 R CB 2.363 32.216 30.300 -0.744 0.000 1.236 397 R HN 0.737 nan 8.270 nan 0.000 0.466 398 T N 1.898 116.318 114.554 -0.224 0.000 2.794 398 T HA 0.110 4.456 4.350 -0.006 0.000 0.304 398 T C 0.308 174.934 174.700 -0.123 0.000 0.973 398 T CA -0.203 61.832 62.100 -0.108 0.000 0.972 398 T CB 0.556 69.375 68.868 -0.082 0.000 0.952 398 T HN 0.534 nan 8.240 nan 0.000 0.509 399 S N 1.360 116.999 115.700 -0.102 0.000 2.519 399 S HA 0.524 4.990 4.470 -0.006 0.000 0.245 399 S C 0.844 175.394 174.600 -0.083 0.000 1.152 399 S CA -0.943 57.201 58.200 -0.094 0.000 1.175 399 S CB -0.164 62.986 63.200 -0.084 0.000 0.829 399 S HN 0.793 nan 8.310 nan 0.000 0.472 400 R N -0.051 120.394 120.500 -0.091 0.000 3.029 400 R HA 0.776 5.112 4.340 -0.006 0.000 0.239 400 R C 0.711 176.923 176.300 -0.147 0.000 1.351 400 R CA -0.342 55.686 56.100 -0.121 0.000 1.052 400 R CB -1.057 29.151 30.300 -0.153 0.000 1.354 400 R HN 0.240 nan 8.270 nan 0.000 0.499 401 T N 0.293 114.719 114.554 -0.212 0.000 3.194 401 T HA 0.122 4.468 4.350 -0.006 0.000 0.251 401 T C 1.127 175.613 174.700 -0.356 0.000 1.132 401 T CA 0.868 62.730 62.100 -0.396 0.000 1.028 401 T CB -0.244 68.405 68.868 -0.365 0.000 0.976 401 T HN 0.851 nan 8.240 nan 0.000 0.535 402 G N 0.339 109.034 108.800 -0.175 0.000 3.316 402 G HA2 0.203 4.159 3.960 -0.006 0.000 0.255 402 G HA3 0.203 4.159 3.960 -0.006 0.000 0.255 402 G C 0.607 175.499 174.900 -0.014 0.000 0.880 402 G CA -0.474 44.574 45.100 -0.086 0.000 1.956 402 G HN 0.172 nan 8.290 nan 0.000 0.634 403 Y N 0.842 121.109 120.300 -0.055 0.000 2.477 403 Y HA -0.321 4.225 4.550 -0.006 0.000 0.220 403 Y C 1.563 177.413 175.900 -0.084 0.000 1.384 403 Y CA 1.834 59.897 58.100 -0.063 0.000 0.932 403 Y CB -0.388 38.044 38.460 -0.048 0.000 0.714 403 Y HN 0.518 nan 8.280 nan 0.000 0.552 404 N N -2.809 115.952 118.700 0.102 0.000 3.039 404 N HA 0.494 5.230 4.740 -0.006 0.000 0.257 404 N C -0.347 175.127 175.510 -0.061 0.000 1.497 404 N CA -0.012 53.028 53.050 -0.016 0.000 0.861 404 N CB 1.895 40.346 38.487 -0.059 0.000 1.479 404 N HN 0.335 nan 8.380 nan 0.000 0.547 405 G N 0.147 108.880 108.800 -0.112 0.000 2.474 405 G HA2 0.424 4.380 3.960 -0.006 0.000 0.234 405 G HA3 0.424 4.380 3.960 -0.006 0.000 0.234 405 G C -1.983 172.824 174.900 -0.156 0.000 1.204 405 G CA -0.432 44.597 45.100 -0.118 0.000 0.939 405 G HN 0.432 nan 8.290 nan 0.000 0.491 406 I N -0.511 119.966 120.570 -0.155 0.000 2.865 406 I HA 0.397 4.564 4.170 -0.006 0.000 0.302 406 I C -0.753 175.287 176.117 -0.129 0.000 1.140 406 I CA -0.852 60.358 61.300 -0.149 0.000 1.021 406 I CB 2.620 40.575 38.000 -0.074 0.000 1.233 406 I HN 0.652 nan 8.210 nan 0.000 0.427 407 W N 3.831 125.033 121.300 -0.162 0.000 2.257 407 W HA 0.063 4.719 4.660 -0.007 0.000 0.337 407 W C 0.933 177.302 176.519 -0.251 0.000 1.321 407 W CA -0.134 57.073 57.345 -0.230 0.000 1.267 407 W CB 0.609 29.898 29.460 -0.285 0.000 1.187 407 W HN 0.448 nan 8.180 nan 0.000 0.565 408 S N 2.411 118.146 115.700 0.058 0.000 2.614 408 S HA 0.216 4.682 4.470 -0.006 0.000 0.265 408 S C 0.142 174.632 174.600 -0.183 0.000 1.303 408 S CA -1.155 57.006 58.200 -0.064 0.000 1.000 408 S CB 1.004 64.170 63.200 -0.056 0.000 0.935 408 S HN 0.424 nan 8.310 nan 0.000 0.551 409 E N -0.065 120.047 120.200 -0.146 0.000 2.428 409 E HA 0.092 4.438 4.350 -0.006 0.000 0.257 409 E C -0.420 176.071 176.600 -0.181 0.000 1.197 409 E CA -0.021 56.276 56.400 -0.171 0.000 0.974 409 E CB 0.294 29.960 29.700 -0.057 0.000 0.976 409 E HN 0.746 nan 8.360 nan 0.000 0.463 410 W N 0.394 121.618 121.300 -0.128 0.000 2.129 410 W HA 0.041 4.697 4.660 -0.007 0.000 0.349 410 W C 1.492 177.923 176.519 -0.146 0.000 1.279 410 W CA -0.470 56.766 57.345 -0.182 0.000 1.306 410 W CB 0.502 29.800 29.460 -0.270 0.000 1.140 410 W HN 0.429 nan 8.180 nan 0.000 0.613 411 S N 0.382 116.197 115.700 0.191 0.000 2.232 411 S HA 0.385 4.851 4.470 -0.006 0.000 0.240 411 S C -0.507 174.090 174.600 -0.005 0.000 1.224 411 S CA -0.597 57.630 58.200 0.045 0.000 1.019 411 S CB 0.174 63.370 63.200 -0.007 0.000 1.039 411 S HN 0.525 nan 8.310 nan 0.000 0.439 412 E N 0.093 120.267 120.200 -0.043 0.000 2.256 412 E HA 0.548 4.894 4.350 -0.006 0.000 0.268 412 E C -1.385 175.153 176.600 -0.105 0.000 0.877 412 E CA -0.885 55.476 56.400 -0.065 0.000 0.757 412 E CB 2.001 31.677 29.700 -0.040 0.000 1.183 412 E HN 0.738 nan 8.360 nan 0.000 0.418 413 A N 3.957 126.674 122.820 -0.171 0.000 2.541 413 A HA 0.063 4.379 4.320 -0.006 0.000 0.293 413 A C 0.009 177.369 177.584 -0.373 0.000 1.307 413 A CA -0.195 51.656 52.037 -0.309 0.000 0.978 413 A CB -0.223 18.414 19.000 -0.605 0.000 1.111 413 A HN 0.348 nan 8.150 nan 0.000 0.535 414 R N 2.887 123.303 120.500 -0.139 0.000 2.609 414 R HA 0.208 4.544 4.340 -0.006 0.000 0.271 414 R C 0.719 177.019 176.300 0.000 0.000 1.403 414 R CA 0.486 56.564 56.100 -0.036 0.000 1.138 414 R CB -0.834 29.507 30.300 0.068 0.000 1.142 414 R HN 0.793 nan 8.270 nan 0.000 0.559 415 S N 3.923 119.550 115.700 -0.122 0.000 2.752 415 S HA 0.080 4.546 4.470 -0.006 0.000 0.329 415 S C 0.233 174.893 174.600 0.100 0.000 1.204 415 S CA -0.199 57.991 58.200 -0.017 0.000 1.252 415 S CB -0.429 62.876 63.200 0.175 0.000 1.053 415 S HN 0.587 nan 8.310 nan 0.000 0.533 416 W N 0.000 121.304 121.300 0.007 0.000 2.388 416 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 416 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 416 W CB 0.000 29.451 29.460 -0.014 0.000 1.126 416 W HN 0.000 nan 8.180 nan 0.000 0.535