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 1dv6_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 L N 0.150 121.308 121.223 -0.108 0.000 2.283 2 L HA 0.694 5.034 4.340 -0.000 0.000 0.259 2 L C -0.160 176.592 176.870 -0.198 0.000 1.027 2 L CA -0.406 54.337 54.840 -0.162 0.000 0.828 2 L CB 1.559 43.516 42.059 -0.170 0.000 1.380 2 L HN 0.731 nan 8.230 nan 0.000 0.425 3 L N 0.313 121.357 121.223 -0.299 0.000 2.418 3 L HA 0.230 4.570 4.340 -0.000 0.000 0.265 3 L C 1.335 177.944 176.870 -0.435 0.000 1.143 3 L CA -0.214 54.356 54.840 -0.450 0.000 0.809 3 L CB 1.196 42.778 42.059 -0.795 0.000 1.124 3 L HN 0.886 nan 8.230 nan 0.000 0.456 4 S N 0.989 116.481 115.700 -0.346 0.000 2.488 4 S HA -0.205 4.265 4.470 -0.000 0.000 0.246 4 S C 0.811 175.377 174.600 -0.056 0.000 0.992 4 S CA 1.085 59.192 58.200 -0.155 0.000 0.963 4 S CB -0.555 62.619 63.200 -0.043 0.000 0.754 4 S HN 0.670 nan 8.310 nan 0.000 0.519 5 F N -0.377 119.591 119.950 0.030 0.000 2.775 5 F HA 0.614 5.141 4.527 -0.000 0.000 0.313 5 F C 1.225 177.119 175.800 0.157 0.000 1.121 5 F CA -1.318 56.725 58.000 0.071 0.000 1.206 5 F CB -0.242 38.812 39.000 0.092 0.000 1.052 5 F HN 0.148 nan 8.300 nan 0.000 0.524 6 E N 1.014 121.217 120.200 0.004 0.000 2.076 6 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 6 E C 2.170 178.846 176.600 0.127 0.000 0.979 6 E CA 0.394 56.861 56.400 0.111 0.000 0.807 6 E CB 0.017 29.626 29.700 -0.151 0.000 0.761 6 E HN 0.196 nan 8.360 nan 0.000 0.454 7 R N 1.251 121.750 120.500 -0.002 0.000 2.196 7 R HA -0.264 4.075 4.340 -0.000 0.000 0.244 7 R C 2.336 178.603 176.300 -0.055 0.000 1.121 7 R CA 2.544 58.615 56.100 -0.048 0.000 0.930 7 R CB -0.694 29.578 30.300 -0.046 0.000 0.890 7 R HN 0.344 nan 8.270 nan 0.000 0.435 8 K N -1.048 119.287 120.400 -0.108 0.000 2.362 8 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 8 K C 1.676 178.119 176.600 -0.262 0.000 1.045 8 K CA 1.873 58.026 56.287 -0.223 0.000 0.936 8 K CB -0.327 31.966 32.500 -0.346 0.000 0.747 8 K HN 0.308 nan 8.250 nan 0.000 0.467 9 Y N 1.071 121.375 120.300 0.007 0.000 2.476 9 Y HA 0.161 4.711 4.550 -0.000 0.000 0.283 9 Y C 0.937 176.857 175.900 0.033 0.000 1.109 9 Y CA -0.166 57.949 58.100 0.026 0.000 1.246 9 Y CB 0.288 38.770 38.460 0.037 0.000 1.068 9 Y HN -0.125 nan 8.280 nan 0.000 0.552 10 R N 1.604 122.144 120.500 0.066 0.000 4.886 10 R HA 0.108 4.448 4.340 -0.000 0.000 0.181 10 R C -0.509 175.901 176.300 0.183 0.000 1.989 10 R CA 0.049 56.112 56.100 -0.061 0.000 1.623 10 R CB -1.226 28.776 30.300 -0.497 0.000 1.383 10 R HN 0.070 nan 8.270 nan 0.000 0.847 11 V N 2.833 122.901 119.914 0.257 0.000 2.837 11 V HA 0.313 4.433 4.120 -0.000 0.000 0.310 11 V C -1.606 174.653 176.094 0.274 0.000 1.059 11 V CA -1.814 60.614 62.300 0.213 0.000 1.004 11 V CB 1.910 33.812 31.823 0.132 0.000 1.045 11 V HN 0.315 nan 8.190 nan 0.000 0.465 12 P HA 0.509 nan 4.420 nan 0.000 0.276 12 P C -0.137 177.242 177.300 0.133 0.000 1.244 12 P CA 0.326 63.536 63.100 0.183 0.000 0.801 12 P CB 1.241 33.029 31.700 0.147 0.000 1.006 13 G N -0.919 107.951 108.800 0.116 0.000 2.587 13 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 13 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 13 G C 0.152 175.099 174.900 0.079 0.000 1.236 13 G CA 0.222 45.377 45.100 0.091 0.000 0.820 13 G HN 0.991 nan 8.290 nan 0.000 0.645 14 G N -1.328 107.519 108.800 0.078 0.000 2.391 14 G HA2 0.228 4.188 3.960 -0.000 0.000 0.204 14 G HA3 0.228 4.188 3.960 -0.000 0.000 0.204 14 G C 1.316 176.278 174.900 0.103 0.000 1.012 14 G CA 1.111 46.255 45.100 0.073 0.000 0.651 14 G HN 2.841 nan 8.290 nan 0.000 0.494 15 T N 0.272 114.905 114.554 0.132 0.000 2.937 15 T HA 0.487 4.837 4.350 -0.000 0.000 0.316 15 T C 1.559 176.356 174.700 0.162 0.000 1.079 15 T CA 0.608 62.818 62.100 0.183 0.000 1.131 15 T CB 1.201 70.180 68.868 0.186 0.000 1.000 15 T HN 0.451 nan 8.240 nan 0.000 0.549 16 L N 1.689 123.044 121.223 0.221 0.000 2.513 16 L HA 0.336 4.676 4.340 -0.000 0.000 0.222 16 L C 0.098 177.046 176.870 0.131 0.000 1.096 16 L CA -0.105 54.852 54.840 0.196 0.000 0.857 16 L CB 0.364 42.599 42.059 0.293 0.000 1.026 16 L HN 0.493 nan 8.230 nan 0.000 0.469 17 V N -1.141 118.823 119.914 0.083 0.000 3.012 17 V HA 0.584 4.704 4.120 -0.000 0.000 0.307 17 V C 0.635 176.691 176.094 -0.064 0.000 1.166 17 V CA -0.263 61.969 62.300 -0.115 0.000 0.974 17 V CB 1.566 33.092 31.823 -0.495 0.000 1.040 17 V HN 0.219 nan 8.190 nan 0.000 0.428 18 G N 2.282 111.033 108.800 -0.082 0.000 2.162 18 G HA2 0.042 4.001 3.960 -0.000 0.000 0.260 18 G HA3 0.042 4.001 3.960 -0.000 0.000 0.260 18 G C 1.237 176.140 174.900 0.005 0.000 0.976 18 G CA 0.923 46.022 45.100 -0.002 0.000 0.655 18 G HN 2.415 nan 8.290 nan 0.000 0.533 19 G N 1.096 109.907 108.800 0.018 0.000 2.622 19 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.307 19 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.307 19 G C 1.024 175.950 174.900 0.043 0.000 1.226 19 G CA 1.344 46.458 45.100 0.024 0.000 0.997 19 G HN 1.929 nan 8.290 nan 0.000 0.551 20 N N 1.557 120.269 118.700 0.019 0.000 2.280 20 N HA 0.148 4.888 4.740 -0.000 0.000 0.192 20 N C 2.252 177.759 175.510 -0.005 0.000 1.109 20 N CA 0.911 53.984 53.050 0.039 0.000 0.855 20 N CB 0.001 38.514 38.487 0.044 0.000 0.974 20 N HN 0.645 nan 8.380 nan 0.000 0.482 21 L N -0.508 120.640 121.223 -0.125 0.000 2.013 21 L HA -0.133 4.206 4.340 -0.000 0.000 0.212 21 L C 0.949 177.576 176.870 -0.404 0.000 1.073 21 L CA 1.642 56.254 54.840 -0.380 0.000 0.753 21 L CB -0.451 41.208 42.059 -0.668 0.000 0.890 21 L HN 0.064 nan 8.230 nan 0.000 0.432 22 F N -1.692 118.346 119.950 0.147 0.000 2.661 22 F HA 0.140 4.667 4.527 -0.000 0.000 0.306 22 F C 0.666 176.299 175.800 -0.279 0.000 1.094 22 F CA -0.933 57.102 58.000 0.058 0.000 1.254 22 F CB -0.229 38.700 39.000 -0.118 0.000 1.040 22 F HN -0.110 nan 8.300 nan 0.000 0.562 23 D N 2.114 122.586 120.400 0.120 0.000 2.597 23 D HA 0.175 4.815 4.640 -0.000 0.000 0.228 23 D C -0.487 175.850 176.300 0.061 0.000 1.120 23 D CA 0.457 54.478 54.000 0.036 0.000 1.083 23 D CB -0.623 40.257 40.800 0.134 0.000 1.116 23 D HN 0.169 nan 8.370 nan 0.000 0.487 24 F N -0.939 118.790 119.950 -0.367 0.000 2.817 24 F HA 0.625 5.152 4.527 -0.000 0.000 0.317 24 F C -1.252 174.304 175.800 -0.408 0.000 1.168 24 F CA -1.603 56.250 58.000 -0.245 0.000 0.911 24 F CB 0.821 39.834 39.000 0.022 0.000 1.337 24 F HN -0.154 nan 8.300 nan 0.000 0.464 25 W N 0.287 121.736 121.300 0.248 0.000 2.762 25 W HA 0.756 5.416 4.660 -0.000 0.000 0.355 25 W C -1.406 175.260 176.519 0.246 0.000 1.124 25 W CA -1.264 56.180 57.345 0.166 0.000 1.141 25 W CB 2.078 31.658 29.460 0.200 0.000 1.432 25 W HN 0.346 nan 8.180 nan 0.000 0.586 26 V N 1.858 122.036 119.914 0.439 0.000 2.439 26 V HA 0.467 4.587 4.120 -0.000 0.000 0.277 26 V C 0.618 176.925 176.094 0.355 0.000 1.008 26 V CA 0.279 62.777 62.300 0.330 0.000 0.846 26 V CB 0.566 32.523 31.823 0.224 0.000 1.031 26 V HN 0.984 nan 8.190 nan 0.000 0.441 27 G N 7.327 116.296 108.800 0.280 0.000 2.556 27 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.283 27 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.283 27 G C -0.916 174.117 174.900 0.222 0.000 1.177 27 G CA 0.462 45.700 45.100 0.231 0.000 0.978 27 G HN 0.560 nan 8.290 nan 0.000 0.554 28 P HA 0.214 nan 4.420 nan 0.000 0.230 28 P C 0.587 177.944 177.300 0.095 0.000 1.168 28 P CA 0.503 63.612 63.100 0.016 0.000 0.793 28 P CB 0.068 31.663 31.700 -0.173 0.000 0.851 29 F N 0.588 120.680 119.950 0.236 0.000 2.495 29 F HA 0.173 4.700 4.527 -0.000 0.000 0.365 29 F C 1.176 177.148 175.800 0.286 0.000 1.090 29 F CA -0.430 57.708 58.000 0.231 0.000 1.235 29 F CB -0.203 38.879 39.000 0.136 0.000 1.119 29 F HN -0.087 nan 8.300 nan 0.000 0.562 30 Y N 3.040 123.471 120.300 0.219 0.000 2.335 30 Y HA 0.478 5.028 4.550 -0.000 0.000 0.323 30 Y C 0.052 175.809 175.900 -0.238 0.000 1.224 30 Y CA -0.686 57.258 58.100 -0.260 0.000 1.241 30 Y CB 0.935 39.210 38.460 -0.309 0.000 1.235 30 Y HN 0.426 nan 8.280 nan 0.000 0.492 31 V N 3.045 122.145 119.914 -1.357 0.000 3.355 31 V HA 0.522 4.642 4.120 -0.000 0.000 0.210 31 V C 0.839 176.350 176.094 -0.973 0.000 1.157 31 V CA 0.418 62.136 62.300 -0.971 0.000 1.336 31 V CB -0.896 30.336 31.823 -0.985 0.000 1.317 31 V HN 1.272 nan 8.190 nan 0.000 0.503 32 G N -0.465 107.723 108.800 -1.020 0.000 2.814 32 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.677 32 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.677 32 G C -0.001 174.730 174.900 -0.282 0.000 1.429 32 G CA 0.258 45.124 45.100 -0.389 0.000 0.868 32 G HN 0.560 nan 8.290 nan 0.000 0.553 33 F N 0.524 120.285 119.950 -0.315 0.000 2.091 33 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 33 F C 2.367 177.796 175.800 -0.618 0.000 1.103 33 F CA 2.640 60.215 58.000 -0.708 0.000 1.228 33 F CB -0.328 38.300 39.000 -0.621 0.000 0.984 33 F HN 0.326 nan 8.300 nan 0.000 0.477 34 F N 0.597 120.426 119.950 -0.201 0.000 2.641 34 F HA 0.102 4.628 4.527 -0.000 0.000 0.298 34 F C 2.467 178.148 175.800 -0.197 0.000 1.146 34 F CA 0.822 58.696 58.000 -0.211 0.000 1.464 34 F CB -1.245 37.778 39.000 0.037 0.000 1.101 34 F HN 0.088 nan 8.300 nan 0.000 0.585 35 G N -0.021 108.682 108.800 -0.162 0.000 2.396 35 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 35 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 35 G C 1.795 176.593 174.900 -0.171 0.000 1.166 35 G CA 1.008 46.013 45.100 -0.158 0.000 0.793 35 G HN 0.344 nan 8.290 nan 0.000 0.533 36 V N -1.056 118.621 119.914 -0.393 0.000 2.719 36 V HA 0.326 4.446 4.120 -0.000 0.000 0.252 36 V C 2.758 178.698 176.094 -0.257 0.000 1.065 36 V CA 1.655 63.743 62.300 -0.353 0.000 1.086 36 V CB -0.368 31.105 31.823 -0.585 0.000 0.700 36 V HN 0.334 nan 8.190 nan 0.000 0.467 37 A N 0.638 123.202 122.820 -0.426 0.000 1.930 37 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 37 A C 2.322 180.012 177.584 0.176 0.000 1.175 37 A CA 2.415 54.299 52.037 -0.255 0.000 0.627 37 A CB -1.216 17.576 19.000 -0.348 0.000 0.815 37 A HN 0.543 nan 8.150 nan 0.000 0.443 38 T N -0.976 113.716 114.554 0.229 0.000 2.777 38 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 38 T C 1.589 176.442 174.700 0.256 0.000 1.040 38 T CA 1.517 63.825 62.100 0.348 0.000 1.141 38 T CB -0.365 68.749 68.868 0.410 0.000 0.868 38 T HN 0.480 nan 8.240 nan 0.000 0.444 39 F N 1.280 121.267 119.950 0.062 0.000 2.134 39 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 39 F C 1.818 177.617 175.800 -0.002 0.000 1.097 39 F CA 0.867 58.875 58.000 0.013 0.000 1.264 39 F CB -0.481 38.501 39.000 -0.031 0.000 1.001 39 F HN 0.163 nan 8.300 nan 0.000 0.479 40 F N 0.276 120.260 119.950 0.058 0.000 2.069 40 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 40 F C 1.925 177.583 175.800 -0.236 0.000 1.113 40 F CA 1.809 59.721 58.000 -0.147 0.000 1.214 40 F CB -1.187 37.583 39.000 -0.384 0.000 0.978 40 F HN -0.032 nan 8.300 nan 0.000 0.474 41 F N 0.703 120.476 119.950 -0.296 0.000 2.134 41 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 41 F C 2.639 178.193 175.800 -0.410 0.000 1.097 41 F CA 1.318 59.059 58.000 -0.432 0.000 1.264 41 F CB -1.569 37.306 39.000 -0.208 0.000 1.001 41 F HN 0.104 nan 8.300 nan 0.000 0.479 42 A N -0.032 122.700 122.820 -0.146 0.000 1.902 42 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 42 A C 2.436 179.822 177.584 -0.330 0.000 1.181 42 A CA 1.826 53.717 52.037 -0.242 0.000 0.623 42 A CB -1.308 17.552 19.000 -0.234 0.000 0.818 42 A HN 0.302 nan 8.150 nan 0.000 0.443 43 A N -0.391 122.159 122.820 -0.451 0.000 1.845 43 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 43 A C 2.135 179.534 177.584 -0.309 0.000 1.195 43 A CA 1.744 53.530 52.037 -0.419 0.000 0.616 43 A CB -0.804 17.908 19.000 -0.481 0.000 0.832 43 A HN 0.767 nan 8.150 nan 0.000 0.443 44 L N 0.275 121.261 121.223 -0.395 0.000 2.079 44 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 44 L C 2.310 179.035 176.870 -0.242 0.000 1.081 44 L CA 2.439 57.065 54.840 -0.357 0.000 0.752 44 L CB -1.013 40.693 42.059 -0.589 0.000 0.896 44 L HN 0.316 nan 8.230 nan 0.000 0.433 45 G N -0.589 108.062 108.800 -0.248 0.000 2.394 45 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 45 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 45 G C 1.620 176.431 174.900 -0.148 0.000 1.165 45 G CA 0.934 45.914 45.100 -0.200 0.000 0.784 45 G HN 0.470 nan 8.290 nan 0.000 0.535 46 I N 0.455 120.932 120.570 -0.156 0.000 2.315 46 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 46 I C 2.615 178.711 176.117 -0.034 0.000 1.117 46 I CA 0.663 61.903 61.300 -0.099 0.000 1.404 46 I CB -0.154 37.773 38.000 -0.122 0.000 1.071 46 I HN 0.142 nan 8.210 nan 0.000 0.419 47 I N 0.498 121.035 120.570 -0.055 0.000 2.179 47 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 47 I C 2.434 178.590 176.117 0.065 0.000 1.088 47 I CA 1.512 62.811 61.300 -0.002 0.000 1.357 47 I CB -0.246 37.719 38.000 -0.058 0.000 1.051 47 I HN 0.188 nan 8.210 nan 0.000 0.409 48 L N 0.254 121.496 121.223 0.031 0.000 2.191 48 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 48 L C 2.423 179.385 176.870 0.153 0.000 1.103 48 L CA 1.316 56.228 54.840 0.121 0.000 0.769 48 L CB -0.352 41.736 42.059 0.047 0.000 0.908 48 L HN 0.283 nan 8.230 nan 0.000 0.438 49 I N -0.431 120.185 120.570 0.077 0.000 2.233 49 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 49 I C 2.747 178.913 176.117 0.081 0.000 1.093 49 I CA 0.979 62.316 61.300 0.062 0.000 1.380 49 I CB -0.386 37.628 38.000 0.024 0.000 1.067 49 I HN 0.157 nan 8.210 nan 0.000 0.413 50 A N 0.016 122.925 122.820 0.150 0.000 2.019 50 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 50 A C 2.082 179.785 177.584 0.198 0.000 1.164 50 A CA 1.329 53.514 52.037 0.246 0.000 0.644 50 A CB -0.973 18.282 19.000 0.425 0.000 0.805 50 A HN 0.672 nan 8.150 nan 0.000 0.449 51 W N 0.387 121.701 121.300 0.023 0.000 2.418 51 W HA -0.025 4.635 4.660 -0.000 0.000 0.292 51 W C 2.524 179.001 176.519 -0.071 0.000 1.213 51 W CA 1.023 58.368 57.345 -0.000 0.000 1.283 51 W CB -0.580 28.886 29.460 0.010 0.000 1.119 51 W HN 0.263 nan 8.180 nan 0.000 0.542 52 S N -0.077 115.568 115.700 -0.092 0.000 2.423 52 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 52 S C 2.005 176.443 174.600 -0.271 0.000 1.014 52 S CA 1.409 59.460 58.200 -0.249 0.000 0.965 52 S CB -0.605 62.534 63.200 -0.101 0.000 0.785 52 S HN 0.266 nan 8.310 nan 0.000 0.495 53 A N 0.734 123.379 122.820 -0.291 0.000 1.898 53 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 53 A C 2.249 179.489 177.584 -0.572 0.000 1.181 53 A CA 1.670 53.430 52.037 -0.462 0.000 0.620 53 A CB -0.944 17.636 19.000 -0.701 0.000 0.819 53 A HN 0.415 nan 8.150 nan 0.000 0.442 54 V N 0.457 120.046 119.914 -0.542 0.000 2.233 54 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 54 V C 2.521 178.450 176.094 -0.275 0.000 1.050 54 V CA 2.079 64.172 62.300 -0.345 0.000 1.010 54 V CB -1.002 30.792 31.823 -0.047 0.000 0.637 54 V HN 0.586 nan 8.190 nan 0.000 0.444 55 L N -0.276 120.733 121.223 -0.356 0.000 2.261 55 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 55 L C 2.566 179.299 176.870 -0.228 0.000 1.114 55 L CA 1.735 56.382 54.840 -0.320 0.000 0.777 55 L CB -0.555 41.220 42.059 -0.474 0.000 0.910 55 L HN 0.477 nan 8.230 nan 0.000 0.440 56 Q N 0.366 120.026 119.800 -0.234 0.000 2.163 56 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 56 Q C 0.981 176.890 176.000 -0.151 0.000 0.954 56 Q CA 0.809 56.512 55.803 -0.167 0.000 0.851 56 Q CB 0.455 29.101 28.738 -0.154 0.000 0.928 56 Q HN 0.462 nan 8.270 nan 0.000 0.459 57 G N 0.867 109.546 108.800 -0.202 0.000 2.467 57 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.242 57 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.242 57 G C -0.276 174.528 174.900 -0.160 0.000 1.127 57 G CA 0.397 45.404 45.100 -0.154 0.000 0.924 57 G HN 0.445 nan 8.290 nan 0.000 0.499 58 T N -1.975 112.392 114.554 -0.312 0.000 2.927 58 T HA 0.466 4.816 4.350 -0.000 0.000 0.350 58 T C -1.120 173.312 174.700 -0.446 0.000 1.746 58 T CA -0.138 61.822 62.100 -0.233 0.000 1.081 58 T CB 0.628 69.440 68.868 -0.093 0.000 1.551 58 T HN 0.684 nan 8.240 nan 0.000 0.489 59 W N 3.003 124.327 121.300 0.040 0.000 2.506 59 W HA 0.439 5.099 4.660 -0.000 0.000 0.394 59 W C 0.700 177.247 176.519 0.046 0.000 0.920 59 W CA -0.679 56.691 57.345 0.041 0.000 2.221 59 W CB 0.611 30.092 29.460 0.036 0.000 1.197 59 W HN 0.489 nan 8.180 nan 0.000 0.627 60 N N 1.702 120.506 118.700 0.174 0.000 2.422 60 N HA 0.145 4.885 4.740 -0.000 0.000 0.266 60 N C -1.806 173.786 175.510 0.138 0.000 1.007 60 N CA -1.557 51.584 53.050 0.152 0.000 0.941 60 N CB 2.116 40.675 38.487 0.119 0.000 1.115 60 N HN -0.165 nan 8.380 nan 0.000 0.492 61 P HA -0.142 nan 4.420 nan 0.000 0.216 61 P C 0.966 178.362 177.300 0.160 0.000 1.150 61 P CA 1.286 64.465 63.100 0.132 0.000 0.843 61 P CB 0.383 32.153 31.700 0.118 0.000 0.787 62 Q N -1.555 118.370 119.800 0.207 0.000 2.297 62 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 62 Q C 1.643 177.824 176.000 0.301 0.000 0.962 62 Q CA 0.931 56.934 55.803 0.332 0.000 0.879 62 Q CB -0.371 28.556 28.738 0.315 0.000 0.947 62 Q HN 0.318 nan 8.270 nan 0.000 0.462 63 L N -0.112 121.222 121.223 0.184 0.000 2.425 63 L HA 0.230 4.570 4.340 -0.000 0.000 0.215 63 L C 1.086 178.025 176.870 0.115 0.000 1.065 63 L CA 0.090 55.016 54.840 0.143 0.000 0.842 63 L CB -0.432 41.680 42.059 0.089 0.000 1.033 63 L HN 0.095 nan 8.230 nan 0.000 0.474 64 I N 0.496 121.116 120.570 0.083 0.000 2.826 64 I HA -0.062 4.108 4.170 -0.000 0.000 0.295 64 I C 0.603 176.760 176.117 0.067 0.000 1.213 64 I CA 0.814 62.139 61.300 0.041 0.000 1.436 64 I CB 0.229 38.244 38.000 0.024 0.000 1.348 64 I HN 0.119 nan 8.210 nan 0.000 0.570 65 S N 5.372 121.105 115.700 0.055 0.000 2.626 65 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 65 S C -1.007 173.602 174.600 0.016 0.000 1.175 65 S CA -0.687 57.525 58.200 0.021 0.000 0.982 65 S CB 1.224 64.446 63.200 0.036 0.000 1.093 65 S HN 0.279 nan 8.310 nan 0.000 0.472 66 V N 6.314 126.207 119.914 -0.034 0.000 2.328 66 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 66 V C -0.899 175.129 176.094 -0.111 0.000 1.021 66 V CA -0.439 61.873 62.300 0.021 0.000 0.838 66 V CB 0.142 32.026 31.823 0.102 0.000 0.999 66 V HN 0.836 nan 8.190 nan 0.000 0.447 67 Y N 6.953 127.186 120.300 -0.112 0.000 2.335 67 Y HA 0.480 5.030 4.550 -0.000 0.000 0.323 67 Y C -1.637 173.948 175.900 -0.524 0.000 1.224 67 Y CA -2.225 55.701 58.100 -0.289 0.000 1.241 67 Y CB 1.058 39.407 38.460 -0.185 0.000 1.235 67 Y HN 0.409 nan 8.280 nan 0.000 0.492 68 P HA 0.221 nan 4.420 nan 0.000 0.282 68 P C -2.732 174.316 177.300 -0.420 0.000 1.287 68 P CA -1.931 60.466 63.100 -1.171 0.000 0.792 68 P CB 0.412 30.982 31.700 -1.885 0.000 1.163 69 P HA 0.076 nan 4.420 nan 0.000 0.268 69 P C -0.213 177.152 177.300 0.107 0.000 1.205 69 P CA 0.446 63.554 63.100 0.014 0.000 0.771 69 P CB -0.000 31.744 31.700 0.073 0.000 0.858 70 A N 3.167 126.137 122.820 0.249 0.000 2.425 70 A HA 0.090 4.410 4.320 -0.000 0.000 0.242 70 A C 1.603 179.168 177.584 -0.032 0.000 1.077 70 A CA -0.231 51.824 52.037 0.029 0.000 0.781 70 A CB -0.521 18.451 19.000 -0.048 0.000 1.020 70 A HN 0.658 nan 8.150 nan 0.000 0.494 71 L N 0.202 121.341 121.223 -0.140 0.000 2.103 71 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 71 L C 2.264 179.051 176.870 -0.139 0.000 1.080 71 L CA 1.978 56.704 54.840 -0.191 0.000 0.764 71 L CB -0.673 41.255 42.059 -0.219 0.000 0.890 71 L HN 0.810 nan 8.230 nan 0.000 0.435 72 E N -0.683 119.400 120.200 -0.195 0.000 2.160 72 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 72 E C 1.794 178.268 176.600 -0.210 0.000 0.991 72 E CA 1.311 57.562 56.400 -0.249 0.000 0.810 72 E CB -0.369 29.098 29.700 -0.390 0.000 0.742 72 E HN 0.502 nan 8.360 nan 0.000 0.466 73 Y N 0.137 120.429 120.300 -0.013 0.000 2.583 73 Y HA 0.105 4.655 4.550 -0.000 0.000 0.293 73 Y C 1.844 177.776 175.900 0.054 0.000 1.157 73 Y CA 0.584 58.704 58.100 0.033 0.000 1.315 73 Y CB -0.590 37.908 38.460 0.064 0.000 1.021 73 Y HN 0.109 nan 8.280 nan 0.000 0.536 74 G N 0.823 109.692 108.800 0.114 0.000 2.634 74 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.309 74 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.309 74 G C 0.499 175.396 174.900 -0.005 0.000 1.265 74 G CA 0.602 45.721 45.100 0.031 0.000 0.998 74 G HN 0.289 nan 8.290 nan 0.000 0.551 75 L N 2.433 123.623 121.223 -0.055 0.000 2.928 75 L HA 0.498 4.838 4.340 -0.000 0.000 0.246 75 L C 1.532 178.612 176.870 0.350 0.000 1.239 75 L CA 0.167 54.890 54.840 -0.195 0.000 1.035 75 L CB -0.292 41.565 42.059 -0.337 0.000 1.360 75 L HN 0.709 nan 8.230 nan 0.000 0.529 76 G N -0.826 108.194 108.800 0.366 0.000 2.642 76 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 76 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 76 G C 0.081 175.142 174.900 0.268 0.000 1.345 76 G CA -0.178 45.104 45.100 0.303 0.000 1.043 76 G HN 0.149 nan 8.290 nan 0.000 0.528 77 G N -1.712 107.158 108.800 0.117 0.000 2.621 77 G HA2 0.661 4.621 3.960 -0.000 0.000 0.271 77 G HA3 0.661 4.621 3.960 -0.000 0.000 0.271 77 G C -0.284 174.521 174.900 -0.160 0.000 1.236 77 G CA 0.536 45.625 45.100 -0.018 0.000 0.958 77 G HN 1.524 nan 8.290 nan 0.000 0.512 78 A N -0.556 122.099 122.820 -0.276 0.000 2.612 78 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 78 A C -2.999 174.398 177.584 -0.313 0.000 1.075 78 A CA -1.110 50.595 52.037 -0.553 0.000 0.680 78 A CB 1.031 19.422 19.000 -1.015 0.000 1.279 78 A HN 0.490 nan 8.150 nan 0.000 0.411 79 P HA 0.123 nan 4.420 nan 0.000 0.262 79 P C 0.964 178.200 177.300 -0.106 0.000 1.182 79 P CA 0.059 63.093 63.100 -0.110 0.000 0.761 79 P CB 0.305 31.973 31.700 -0.052 0.000 0.795 80 L N 2.329 123.526 121.223 -0.044 0.000 2.270 80 L HA -0.283 4.057 4.340 -0.000 0.000 0.217 80 L C 1.914 178.717 176.870 -0.111 0.000 1.107 80 L CA 1.888 56.715 54.840 -0.021 0.000 0.772 80 L CB -0.678 41.452 42.059 0.117 0.000 0.902 80 L HN 0.455 nan 8.230 nan 0.000 0.439 81 A N -0.824 121.916 122.820 -0.133 0.000 2.220 81 A HA 0.041 4.361 4.320 -0.000 0.000 0.211 81 A C 1.455 178.974 177.584 -0.109 0.000 1.176 81 A CA 0.231 52.165 52.037 -0.171 0.000 0.834 81 A CB 0.164 19.060 19.000 -0.173 0.000 0.868 81 A HN 0.269 nan 8.150 nan 0.000 0.488 82 K N -0.661 119.687 120.400 -0.087 0.000 3.045 82 K HA 0.414 4.734 4.320 -0.000 0.000 0.211 82 K C 0.644 177.183 176.600 -0.101 0.000 1.141 82 K CA 0.330 56.590 56.287 -0.046 0.000 1.036 82 K CB 0.522 33.053 32.500 0.053 0.000 0.851 82 K HN 0.424 nan 8.250 nan 0.000 0.462 83 G N 0.009 108.746 108.800 -0.105 0.000 2.796 83 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.198 83 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.198 83 G C 1.103 175.952 174.900 -0.085 0.000 1.062 83 G CA -0.180 44.845 45.100 -0.124 0.000 0.752 83 G HN 0.387 nan 8.290 nan 0.000 0.487 84 G N 0.852 109.566 108.800 -0.142 0.000 2.469 84 G HA2 0.004 3.964 3.960 -0.000 0.000 0.220 84 G HA3 0.004 3.964 3.960 -0.000 0.000 0.220 84 G C 1.777 176.657 174.900 -0.032 0.000 1.136 84 G CA 1.735 46.773 45.100 -0.104 0.000 0.759 84 G HN 0.771 nan 8.290 nan 0.000 0.562 85 L N -0.763 120.461 121.223 0.001 0.000 2.083 85 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 85 L C 2.405 179.297 176.870 0.036 0.000 1.083 85 L CA 1.475 56.337 54.840 0.037 0.000 0.752 85 L CB -0.633 41.440 42.059 0.022 0.000 0.899 85 L HN 0.515 nan 8.230 nan 0.000 0.433 86 W N 0.120 121.324 121.300 -0.161 0.000 2.358 86 W HA -0.235 4.425 4.660 -0.000 0.000 0.303 86 W C 2.478 178.859 176.519 -0.230 0.000 1.208 86 W CA 1.769 58.983 57.345 -0.219 0.000 1.274 86 W CB -0.110 29.153 29.460 -0.328 0.000 1.138 86 W HN 0.208 nan 8.180 nan 0.000 0.515 87 Q N -0.191 119.631 119.800 0.037 0.000 2.061 87 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 87 Q C 2.055 177.863 176.000 -0.320 0.000 0.984 87 Q CA 1.990 57.654 55.803 -0.230 0.000 0.846 87 Q CB -0.496 28.099 28.738 -0.238 0.000 0.902 87 Q HN 0.320 nan 8.270 nan 0.000 0.421 88 I N 0.642 121.096 120.570 -0.194 0.000 2.252 88 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 88 I C 2.316 178.308 176.117 -0.210 0.000 1.102 88 I CA 1.320 62.524 61.300 -0.160 0.000 1.385 88 I CB -1.100 36.854 38.000 -0.076 0.000 1.064 88 I HN 0.240 nan 8.210 nan 0.000 0.414 89 I N 0.748 121.184 120.570 -0.224 0.000 2.264 89 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 89 I C 2.465 178.367 176.117 -0.360 0.000 1.111 89 I CA 1.401 62.554 61.300 -0.244 0.000 1.382 89 I CB -0.628 37.279 38.000 -0.155 0.000 1.060 89 I HN 0.228 nan 8.210 nan 0.000 0.418 90 T N 1.279 115.522 114.554 -0.518 0.000 2.777 90 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 90 T C 1.998 176.461 174.700 -0.394 0.000 1.040 90 T CA 1.050 62.818 62.100 -0.553 0.000 1.141 90 T CB -0.071 68.217 68.868 -0.966 0.000 0.868 90 T HN 0.146 nan 8.240 nan 0.000 0.444 91 I N 1.224 121.584 120.570 -0.350 0.000 2.208 91 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 91 I C 2.654 178.590 176.117 -0.302 0.000 1.097 91 I CA 1.048 62.191 61.300 -0.262 0.000 1.363 91 I CB -1.358 36.541 38.000 -0.167 0.000 1.051 91 I HN 0.356 nan 8.210 nan 0.000 0.413 92 C N 0.787 119.920 119.300 -0.279 0.000 2.440 92 C HA -0.039 4.421 4.460 -0.000 0.000 0.278 92 C C 3.169 177.858 174.990 -0.501 0.000 1.295 92 C CA 0.765 59.624 59.018 -0.264 0.000 1.738 92 C CB -1.161 26.462 27.740 -0.194 0.000 1.987 92 C HN 0.593 nan 8.230 nan 0.000 0.492 93 A N 0.553 123.008 122.820 -0.609 0.000 1.873 93 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 93 A C 2.204 179.041 177.584 -1.246 0.000 1.186 93 A CA 2.448 53.855 52.037 -1.050 0.000 0.616 93 A CB -1.164 17.233 19.000 -1.006 0.000 0.823 93 A HN 0.540 nan 8.150 nan 0.000 0.442 94 T N -0.091 114.067 114.554 -0.660 0.000 2.720 94 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 94 T C 1.949 176.369 174.700 -0.467 0.000 1.037 94 T CA 1.558 63.429 62.100 -0.381 0.000 1.144 94 T CB -0.684 68.068 68.868 -0.193 0.000 0.864 94 T HN 0.585 nan 8.240 nan 0.000 0.444 95 G N 0.950 109.295 108.800 -0.758 0.000 2.422 95 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.218 95 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.218 95 G C 1.811 176.199 174.900 -0.854 0.000 1.146 95 G CA 0.835 45.208 45.100 -1.212 0.000 0.769 95 G HN 0.588 nan 8.290 nan 0.000 0.547 96 A N 0.338 122.765 122.820 -0.654 0.000 1.930 96 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 96 A C 2.120 179.778 177.584 0.123 0.000 1.175 96 A CA 1.228 53.172 52.037 -0.155 0.000 0.627 96 A CB -0.400 18.456 19.000 -0.240 0.000 0.815 96 A HN 0.241 nan 8.150 nan 0.000 0.443 97 F N -0.189 119.733 119.950 -0.047 0.000 2.098 97 F HA -0.060 4.467 4.527 -0.000 0.000 0.294 97 F C 2.543 178.448 175.800 0.174 0.000 1.107 97 F CA 0.632 58.685 58.000 0.089 0.000 1.234 97 F CB -1.289 37.648 39.000 -0.106 0.000 1.002 97 F HN 0.011 nan 8.300 nan 0.000 0.472 98 V N -0.562 119.467 119.914 0.191 0.000 2.332 98 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 98 V C 2.400 178.578 176.094 0.141 0.000 1.055 98 V CA 2.112 64.472 62.300 0.101 0.000 1.038 98 V CB -1.006 30.820 31.823 0.005 0.000 0.651 98 V HN 0.295 nan 8.190 nan 0.000 0.450 99 S N -1.539 114.281 115.700 0.199 0.000 2.399 99 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 99 S C 1.581 176.361 174.600 0.299 0.000 1.022 99 S CA 1.330 59.702 58.200 0.287 0.000 0.983 99 S CB -0.361 63.089 63.200 0.417 0.000 0.803 99 S HN 0.780 nan 8.310 nan 0.000 0.480 100 W N 2.225 123.654 121.300 0.215 0.000 2.381 100 W HA -0.138 4.522 4.660 -0.000 0.000 0.301 100 W C 2.403 179.053 176.519 0.219 0.000 1.205 100 W CA 1.278 58.759 57.345 0.227 0.000 1.285 100 W CB -0.490 29.140 29.460 0.284 0.000 1.133 100 W HN 0.347 nan 8.180 nan 0.000 0.521 101 A N 0.951 124.048 122.820 0.462 0.000 1.858 101 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 101 A C 2.151 179.758 177.584 0.040 0.000 1.190 101 A CA 1.810 54.044 52.037 0.328 0.000 0.617 101 A CB -1.299 17.876 19.000 0.292 0.000 0.827 101 A HN 0.304 nan 8.150 nan 0.000 0.443 102 L N -0.930 120.221 121.223 -0.119 0.000 2.127 102 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 102 L C 2.794 179.511 176.870 -0.255 0.000 1.089 102 L CA 1.806 56.402 54.840 -0.407 0.000 0.757 102 L CB -0.487 40.901 42.059 -1.118 0.000 0.899 102 L HN 0.515 nan 8.230 nan 0.000 0.434 103 R N 0.500 120.941 120.500 -0.098 0.000 2.092 103 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 103 R C 2.064 178.335 176.300 -0.047 0.000 1.119 103 R CA 1.313 57.423 56.100 0.016 0.000 0.970 103 R CB -0.031 30.221 30.300 -0.080 0.000 0.864 103 R HN 0.391 nan 8.270 nan 0.000 0.440 104 E N -0.170 119.957 120.200 -0.121 0.000 2.110 104 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 104 E C 1.961 178.577 176.600 0.028 0.000 0.988 104 E CA 1.483 57.839 56.400 -0.073 0.000 0.804 104 E CB 0.087 29.767 29.700 -0.034 0.000 0.745 104 E HN 0.175 nan 8.360 nan 0.000 0.458 105 V N 1.699 121.635 119.914 0.036 0.000 2.343 105 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 105 V C 2.069 178.229 176.094 0.109 0.000 1.051 105 V CA 1.835 64.183 62.300 0.080 0.000 1.036 105 V CB -0.461 31.319 31.823 -0.072 0.000 0.654 105 V HN 0.253 nan 8.190 nan 0.000 0.451 106 E N -0.111 120.134 120.200 0.075 0.000 2.077 106 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 106 E C 2.208 178.790 176.600 -0.031 0.000 0.989 106 E CA 1.496 57.947 56.400 0.085 0.000 0.800 106 E CB -0.199 29.619 29.700 0.196 0.000 0.746 106 E HN 0.563 nan 8.360 nan 0.000 0.452 107 I N 0.759 121.282 120.570 -0.078 0.000 2.286 107 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 107 I C 2.498 178.583 176.117 -0.052 0.000 1.115 107 I CA 0.596 61.798 61.300 -0.163 0.000 1.392 107 I CB -0.325 37.602 38.000 -0.122 0.000 1.065 107 I HN 0.237 nan 8.210 nan 0.000 0.418 108 C N 0.798 120.122 119.300 0.040 0.000 2.432 108 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 108 C C 2.919 177.935 174.990 0.044 0.000 1.249 108 C CA 0.844 59.894 59.018 0.052 0.000 1.725 108 C CB -1.179 26.660 27.740 0.165 0.000 2.028 108 C HN 0.440 nan 8.230 nan 0.000 0.477 109 R N 0.964 121.552 120.500 0.146 0.000 2.105 109 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 109 R C 2.215 178.549 176.300 0.057 0.000 1.135 109 R CA 1.626 57.806 56.100 0.134 0.000 0.967 109 R CB -0.334 30.069 30.300 0.171 0.000 0.861 109 R HN 0.582 nan 8.270 nan 0.000 0.442 110 K N 1.130 121.538 120.400 0.013 0.000 2.025 110 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 110 K C 1.753 178.385 176.600 0.053 0.000 1.049 110 K CA 1.150 57.446 56.287 0.015 0.000 0.933 110 K CB 0.023 32.483 32.500 -0.067 0.000 0.714 110 K HN 0.116 nan 8.250 nan 0.000 0.438 111 L N 0.054 121.294 121.223 0.028 0.000 2.552 111 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 111 L C 0.980 177.867 176.870 0.029 0.000 1.146 111 L CA 0.495 55.360 54.840 0.042 0.000 0.858 111 L CB -0.107 41.940 42.059 -0.020 0.000 0.969 111 L HN 0.624 nan 8.230 nan 0.000 0.451 112 G N 1.568 110.371 108.800 0.004 0.000 2.198 112 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 112 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 112 G C 0.288 175.143 174.900 -0.075 0.000 1.025 112 G CA 0.738 45.824 45.100 -0.024 0.000 0.769 112 G HN 0.507 nan 8.290 nan 0.000 0.507 113 I N -2.523 117.978 120.570 -0.115 0.000 3.474 113 I HA 0.920 5.090 4.170 -0.000 0.000 0.294 113 I C 1.057 177.014 176.117 -0.268 0.000 1.185 113 I CA -0.917 60.303 61.300 -0.134 0.000 1.003 113 I CB 1.000 38.949 38.000 -0.085 0.000 1.327 113 I HN 0.151 nan 8.210 nan 0.000 0.541 114 G N 0.136 108.840 108.800 -0.161 0.000 2.651 114 G HA2 0.226 4.186 3.960 -0.000 0.000 0.260 114 G HA3 0.226 4.186 3.960 -0.000 0.000 0.260 114 G C -0.705 174.030 174.900 -0.275 0.000 1.216 114 G CA -0.317 44.662 45.100 -0.201 0.000 0.913 114 G HN 0.678 nan 8.290 nan 0.000 0.535 115 Y N -0.695 119.572 120.300 -0.055 0.000 2.571 115 Y HA 0.185 4.735 4.550 -0.000 0.000 0.275 115 Y C 2.086 177.976 175.900 -0.017 0.000 1.179 115 Y CA -0.354 57.725 58.100 -0.035 0.000 1.242 115 Y CB -0.351 38.073 38.460 -0.061 0.000 1.126 115 Y HN 0.629 nan 8.280 nan 0.000 0.524 116 H N -0.446 118.709 119.070 0.142 0.000 2.319 116 H HA -0.198 4.358 4.556 -0.000 0.000 0.297 116 H C 2.060 177.543 175.328 0.258 0.000 1.097 116 H CA 2.341 58.490 56.048 0.168 0.000 1.285 116 H CB -0.298 29.507 29.762 0.072 0.000 1.368 116 H HN 0.310 nan 8.280 nan 0.000 0.495 117 I N 0.658 121.415 120.570 0.313 0.000 2.076 117 I HA -0.207 3.963 4.170 -0.000 0.000 0.237 117 I C -0.377 175.922 176.117 0.303 0.000 1.059 117 I CA 1.249 62.702 61.300 0.256 0.000 1.317 117 I CB -1.230 36.874 38.000 0.174 0.000 1.037 117 I HN 0.294 nan 8.210 nan 0.000 0.398 118 P HA -0.235 nan 4.420 nan 0.000 0.218 118 P C 1.779 179.280 177.300 0.335 0.000 1.148 118 P CA 1.671 64.965 63.100 0.324 0.000 0.822 118 P CB -0.262 31.579 31.700 0.236 0.000 0.784 119 F N 1.583 121.649 119.950 0.194 0.000 2.134 119 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 119 F C 2.365 178.341 175.800 0.293 0.000 1.097 119 F CA 1.632 59.745 58.000 0.189 0.000 1.264 119 F CB -0.881 38.202 39.000 0.138 0.000 1.001 119 F HN -0.077 nan 8.300 nan 0.000 0.479 120 A N 0.181 123.192 122.820 0.319 0.000 1.877 120 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 120 A C 2.142 179.883 177.584 0.263 0.000 1.186 120 A CA 1.528 53.685 52.037 0.202 0.000 0.620 120 A CB -1.669 17.450 19.000 0.198 0.000 0.822 120 A HN 0.508 nan 8.150 nan 0.000 0.443 121 F N 1.472 121.496 119.950 0.122 0.000 2.161 121 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 121 F C 2.418 178.263 175.800 0.075 0.000 1.089 121 F CA 0.805 58.864 58.000 0.100 0.000 1.282 121 F CB -0.750 38.328 39.000 0.131 0.000 1.010 121 F HN 0.247 nan 8.300 nan 0.000 0.485 122 A N -0.468 122.314 122.820 -0.063 0.000 2.076 122 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 122 A C 2.090 179.529 177.584 -0.241 0.000 1.160 122 A CA 1.576 53.461 52.037 -0.253 0.000 0.653 122 A CB -1.502 17.365 19.000 -0.222 0.000 0.801 122 A HN 0.404 nan 8.150 nan 0.000 0.455 123 F N -0.068 119.745 119.950 -0.228 0.000 2.186 123 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 123 F C 2.708 178.456 175.800 -0.088 0.000 1.090 123 F CA 0.903 58.816 58.000 -0.146 0.000 1.307 123 F CB -0.463 38.465 39.000 -0.120 0.000 1.019 123 F HN 0.266 nan 8.300 nan 0.000 0.489 124 A N 0.345 123.209 122.820 0.073 0.000 1.877 124 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 124 A C 2.244 179.777 177.584 -0.084 0.000 1.186 124 A CA 1.633 53.684 52.037 0.024 0.000 0.620 124 A CB -1.100 17.942 19.000 0.070 0.000 0.822 124 A HN 0.361 nan 8.150 nan 0.000 0.443 125 I N -0.759 119.639 120.570 -0.286 0.000 2.208 125 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 125 I C 2.101 178.219 176.117 0.002 0.000 1.097 125 I CA 0.977 62.159 61.300 -0.196 0.000 1.363 125 I CB -0.315 37.483 38.000 -0.337 0.000 1.051 125 I HN 0.213 nan 8.210 nan 0.000 0.413 126 L N 0.512 121.707 121.223 -0.047 0.000 2.275 126 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 126 L C 2.545 179.472 176.870 0.095 0.000 1.119 126 L CA 1.689 56.548 54.840 0.032 0.000 0.790 126 L CB -0.994 41.013 42.059 -0.086 0.000 0.919 126 L HN 0.180 nan 8.230 nan 0.000 0.443 127 A N -1.530 121.346 122.820 0.092 0.000 1.898 127 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 127 A C 2.258 179.948 177.584 0.176 0.000 1.183 127 A CA 1.176 53.294 52.037 0.135 0.000 0.622 127 A CB -0.868 18.221 19.000 0.149 0.000 0.824 127 A HN 0.441 nan 8.150 nan 0.000 0.444 128 Y N 0.334 120.671 120.300 0.062 0.000 2.097 128 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 128 Y C 1.839 177.788 175.900 0.081 0.000 1.152 128 Y CA 1.750 59.919 58.100 0.115 0.000 1.136 128 Y CB -0.492 38.027 38.460 0.098 0.000 0.975 128 Y HN 0.170 nan 8.280 nan 0.000 0.498 129 L N 0.202 121.329 121.223 -0.159 0.000 2.127 129 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 129 L C 2.427 178.991 176.870 -0.511 0.000 1.089 129 L CA 2.287 56.837 54.840 -0.484 0.000 0.757 129 L CB -1.435 40.349 42.059 -0.458 0.000 0.899 129 L HN 0.310 nan 8.230 nan 0.000 0.434 130 T N -0.795 113.707 114.554 -0.086 0.000 2.777 130 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 130 T C 1.977 176.749 174.700 0.120 0.000 1.040 130 T CA 1.206 63.401 62.100 0.157 0.000 1.141 130 T CB -0.151 68.852 68.868 0.224 0.000 0.868 130 T HN 0.217 nan 8.240 nan 0.000 0.444 131 L N 0.366 121.661 121.223 0.120 0.000 2.072 131 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 131 L C 2.512 179.486 176.870 0.174 0.000 1.079 131 L CA 0.845 55.822 54.840 0.228 0.000 0.752 131 L CB -0.379 41.874 42.059 0.323 0.000 0.906 131 L HN 0.137 nan 8.230 nan 0.000 0.436 132 V N -0.930 118.971 119.914 -0.022 0.000 2.878 132 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 132 V C 1.667 177.814 176.094 0.089 0.000 1.075 132 V CA 0.935 63.222 62.300 -0.022 0.000 1.096 132 V CB 0.663 32.252 31.823 -0.391 0.000 0.724 132 V HN 0.267 nan 8.190 nan 0.000 0.467 133 L N -1.608 119.545 121.223 -0.118 0.000 2.783 133 L HA 0.318 4.658 4.340 -0.000 0.000 0.174 133 L C 2.029 178.890 176.870 -0.015 0.000 1.235 133 L CA 1.341 56.139 54.840 -0.070 0.000 0.862 133 L CB -0.716 41.095 42.059 -0.413 0.000 1.249 133 L HN 0.160 nan 8.230 nan 0.000 0.518 134 F N 0.896 120.890 119.950 0.073 0.000 2.120 134 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 134 F C 2.855 178.684 175.800 0.047 0.000 1.095 134 F CA 1.896 59.922 58.000 0.043 0.000 1.249 134 F CB -1.091 37.922 39.000 0.022 0.000 0.995 134 F HN 0.150 nan 8.300 nan 0.000 0.480 135 R N 0.126 120.773 120.500 0.245 0.000 2.062 135 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 135 R C -0.562 175.833 176.300 0.157 0.000 1.128 135 R CA 1.114 57.327 56.100 0.188 0.000 0.960 135 R CB -1.305 29.122 30.300 0.211 0.000 0.855 135 R HN 0.139 nan 8.270 nan 0.000 0.432 136 P HA -0.149 nan 4.420 nan 0.000 0.215 136 P C 1.353 178.650 177.300 -0.006 0.000 1.157 136 P CA 1.170 64.374 63.100 0.172 0.000 0.868 136 P CB 0.035 31.852 31.700 0.194 0.000 0.788 137 V N -0.881 118.971 119.914 -0.103 0.000 2.287 137 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 137 V C 2.389 178.460 176.094 -0.039 0.000 1.053 137 V CA 2.023 64.224 62.300 -0.165 0.000 1.027 137 V CB -1.135 30.641 31.823 -0.079 0.000 0.646 137 V HN 0.117 nan 8.190 nan 0.000 0.447 138 M N -1.459 118.162 119.600 0.034 0.000 2.213 138 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 138 M C 2.141 178.465 176.300 0.040 0.000 1.062 138 M CA 1.856 57.181 55.300 0.042 0.000 1.105 138 M CB -0.334 32.301 32.600 0.059 0.000 1.385 138 M HN 0.290 nan 8.290 nan 0.000 0.417 139 M N -0.948 118.679 119.600 0.045 0.000 2.492 139 M HA 0.078 4.558 4.480 -0.000 0.000 0.262 139 M C 1.240 177.625 176.300 0.143 0.000 1.090 139 M CA 0.958 56.277 55.300 0.032 0.000 1.110 139 M CB 0.125 32.624 32.600 -0.168 0.000 1.407 139 M HN 0.579 nan 8.290 nan 0.000 0.470 140 G N 0.862 109.714 108.800 0.087 0.000 2.159 140 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.227 140 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.227 140 G C -0.045 174.849 174.900 -0.011 0.000 0.986 140 G CA -0.033 45.088 45.100 0.035 0.000 0.651 140 G HN 0.772 nan 8.290 nan 0.000 0.523 141 A N -1.673 121.147 122.820 0.001 0.000 2.555 141 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 141 A C 0.187 177.684 177.584 -0.145 0.000 1.060 141 A CA 0.177 52.120 52.037 -0.157 0.000 0.710 141 A CB 0.032 18.908 19.000 -0.206 0.000 1.282 141 A HN 0.653 nan 8.150 nan 0.000 0.399 142 W N 1.745 123.030 121.300 -0.025 0.000 2.465 142 W HA 0.065 4.725 4.660 -0.000 0.000 0.268 142 W C 2.081 178.443 176.519 -0.261 0.000 1.242 142 W CA 1.095 58.381 57.345 -0.097 0.000 1.248 142 W CB 0.220 29.617 29.460 -0.105 0.000 1.118 142 W HN 0.945 nan 8.180 nan 0.000 0.587 143 G N 0.070 108.813 108.800 -0.096 0.000 2.475 143 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 143 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 143 G C 0.940 175.757 174.900 -0.138 0.000 1.125 143 G CA 0.940 45.909 45.100 -0.219 0.000 0.755 143 G HN 0.292 nan 8.290 nan 0.000 0.565 144 Y N 1.341 121.712 120.300 0.118 0.000 2.574 144 Y HA 0.378 4.928 4.550 -0.000 0.000 0.294 144 Y C 2.216 178.320 175.900 0.339 0.000 1.142 144 Y CA -0.632 57.621 58.100 0.254 0.000 1.314 144 Y CB -0.652 37.942 38.460 0.224 0.000 0.991 144 Y HN 0.285 nan 8.280 nan 0.000 0.555 145 A N 0.791 123.728 122.820 0.196 0.000 2.346 145 A HA 0.386 4.706 4.320 -0.000 0.000 0.255 145 A C -0.081 177.283 177.584 -0.367 0.000 1.113 145 A CA -0.431 51.600 52.037 -0.008 0.000 0.798 145 A CB -0.356 18.581 19.000 -0.104 0.000 1.073 145 A HN 0.291 nan 8.150 nan 0.000 0.502 146 F N -0.842 118.640 119.950 -0.780 0.000 2.440 146 F HA 0.775 5.302 4.527 -0.000 0.000 0.328 146 F C -2.526 172.962 175.800 -0.521 0.000 1.070 146 F CA -3.216 54.080 58.000 -1.174 0.000 1.011 146 F CB 0.804 38.885 39.000 -1.532 0.000 1.226 146 F HN 0.306 nan 8.300 nan 0.000 0.491 147 P HA 0.148 nan 4.420 nan 0.000 0.284 147 P C -1.688 175.571 177.300 -0.067 0.000 1.258 147 P CA -0.223 62.611 63.100 -0.442 0.000 0.824 147 P CB 0.923 32.185 31.700 -0.729 0.000 1.038 148 Y N 0.963 121.225 120.300 -0.064 0.000 2.595 148 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 148 Y C 1.250 177.112 175.900 -0.063 0.000 1.025 148 Y CA -0.684 57.392 58.100 -0.041 0.000 1.295 148 Y CB 0.187 38.608 38.460 -0.065 0.000 1.147 148 Y HN 0.512 nan 8.280 nan 0.000 0.515 149 G N 2.089 110.961 108.800 0.120 0.000 2.750 149 G HA2 0.323 4.283 3.960 -0.000 0.000 0.298 149 G HA3 0.323 4.283 3.960 -0.000 0.000 0.298 149 G C 0.325 175.317 174.900 0.154 0.000 1.412 149 G CA -0.759 44.402 45.100 0.102 0.000 1.078 149 G HN 0.513 nan 8.290 nan 0.000 0.573 150 I N -0.022 120.583 120.570 0.059 0.000 2.143 150 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 150 I C 1.979 178.005 176.117 -0.152 0.000 1.068 150 I CA 2.067 63.315 61.300 -0.086 0.000 1.326 150 I CB 0.021 37.861 38.000 -0.266 0.000 1.028 150 I HN 0.663 nan 8.210 nan 0.000 0.412 151 W N -0.055 121.373 121.300 0.214 0.000 2.735 151 W HA -0.031 4.629 4.660 -0.000 0.000 0.264 151 W C 2.863 179.480 176.519 0.163 0.000 1.233 151 W CA 0.888 58.325 57.345 0.152 0.000 1.408 151 W CB -0.729 28.796 29.460 0.108 0.000 1.038 151 W HN 0.074 nan 8.180 nan 0.000 0.603 152 T N -1.363 113.417 114.554 0.377 0.000 2.759 152 T HA -0.339 4.011 4.350 -0.000 0.000 0.269 152 T C 1.679 176.570 174.700 0.318 0.000 1.042 152 T CA 1.822 64.099 62.100 0.295 0.000 1.140 152 T CB -0.959 67.993 68.868 0.141 0.000 0.864 152 T HN 0.367 nan 8.240 nan 0.000 0.455 153 H N 1.888 121.071 119.070 0.188 0.000 2.457 153 H HA 0.132 4.688 4.556 -0.000 0.000 0.294 153 H C 2.051 177.534 175.328 0.259 0.000 1.064 153 H CA 0.814 57.007 56.048 0.242 0.000 1.330 153 H CB -0.695 29.195 29.762 0.212 0.000 1.395 153 H HN 0.374 nan 8.280 nan 0.000 0.541 154 L N 0.656 121.780 121.223 -0.165 0.000 2.156 154 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 154 L C 2.092 179.022 176.870 0.100 0.000 1.095 154 L CA 1.130 55.897 54.840 -0.123 0.000 0.770 154 L CB -0.309 41.715 42.059 -0.059 0.000 0.914 154 L HN 0.153 nan 8.230 nan 0.000 0.439 155 D N -0.408 120.112 120.400 0.199 0.000 2.117 155 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 155 D C 1.772 178.201 176.300 0.215 0.000 0.987 155 D CA 1.162 55.287 54.000 0.207 0.000 0.829 155 D CB -0.232 40.714 40.800 0.242 0.000 0.961 155 D HN 0.419 nan 8.370 nan 0.000 0.460 156 W N 1.664 123.032 121.300 0.113 0.000 2.363 156 W HA -0.203 4.457 4.660 -0.000 0.000 0.296 156 W C 2.043 178.596 176.519 0.056 0.000 1.212 156 W CA 1.142 58.560 57.345 0.122 0.000 1.260 156 W CB -0.240 29.335 29.460 0.192 0.000 1.131 156 W HN -0.249 nan 8.180 nan 0.000 0.530 157 V N -0.075 119.921 119.914 0.137 0.000 2.261 157 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 157 V C 2.492 178.425 176.094 -0.268 0.000 1.047 157 V CA 2.218 64.443 62.300 -0.124 0.000 1.015 157 V CB -1.401 30.421 31.823 -0.002 0.000 0.642 157 V HN 0.292 nan 8.190 nan 0.000 0.446 158 S N 0.204 115.838 115.700 -0.110 0.000 2.353 158 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 158 S C 1.948 176.520 174.600 -0.046 0.000 1.035 158 S CA 1.943 60.102 58.200 -0.069 0.000 1.025 158 S CB -0.485 62.772 63.200 0.095 0.000 0.902 158 S HN 0.665 nan 8.310 nan 0.000 0.440 159 N N 0.734 119.414 118.700 -0.035 0.000 2.104 159 N HA -0.074 4.666 4.740 -0.000 0.000 0.190 159 N C 1.819 177.233 175.510 -0.160 0.000 1.024 159 N CA 1.810 54.841 53.050 -0.032 0.000 0.853 159 N CB -1.191 37.285 38.487 -0.017 0.000 1.008 159 N HN 0.441 nan 8.380 nan 0.000 0.424 160 T N 0.270 114.581 114.554 -0.405 0.000 2.746 160 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 160 T C 1.966 176.473 174.700 -0.321 0.000 1.039 160 T CA 1.445 63.262 62.100 -0.471 0.000 1.142 160 T CB -0.688 67.575 68.868 -1.009 0.000 0.866 160 T HN 0.397 nan 8.240 nan 0.000 0.444 161 G N 0.130 108.631 108.800 -0.500 0.000 2.421 161 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 161 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 161 G C 1.142 175.972 174.900 -0.116 0.000 1.171 161 G CA 0.401 45.163 45.100 -0.564 0.000 0.775 161 G HN 0.466 nan 8.290 nan 0.000 0.543 162 Y N 1.565 121.844 120.300 -0.034 0.000 2.639 162 Y HA 0.017 4.567 4.550 -0.000 0.000 0.297 162 Y C 3.010 178.899 175.900 -0.018 0.000 1.151 162 Y CA 0.972 59.083 58.100 0.019 0.000 1.335 162 Y CB -0.543 37.908 38.460 -0.016 0.000 0.994 162 Y HN 0.108 nan 8.280 nan 0.000 0.548 163 T N -1.262 113.294 114.554 0.004 0.000 3.007 163 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 163 T C 0.303 174.698 174.700 -0.509 0.000 1.107 163 T CA 1.261 63.181 62.100 -0.301 0.000 1.118 163 T CB -0.345 68.208 68.868 -0.525 0.000 0.889 163 T HN 0.367 nan 8.240 nan 0.000 0.506 164 Y N 0.277 120.718 120.300 0.235 0.000 2.706 164 Y HA 0.483 5.033 4.550 -0.000 0.000 0.255 164 Y C 1.449 177.575 175.900 0.378 0.000 1.163 164 Y CA -0.430 57.860 58.100 0.316 0.000 1.174 164 Y CB 0.221 38.974 38.460 0.488 0.000 1.200 164 Y HN 0.270 nan 8.280 nan 0.000 0.544 165 G N 1.316 110.350 108.800 0.389 0.000 2.498 165 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.245 165 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.245 165 G C -0.561 174.608 174.900 0.448 0.000 1.204 165 G CA -0.365 44.965 45.100 0.383 0.000 0.933 165 G HN 0.335 nan 8.290 nan 0.000 0.574 166 N N 0.994 119.949 118.700 0.426 0.000 2.401 166 N HA 0.391 5.131 4.740 -0.000 0.000 0.255 166 N C 0.924 176.637 175.510 0.338 0.000 1.110 166 N CA -0.388 52.853 53.050 0.318 0.000 0.949 166 N CB 0.314 39.012 38.487 0.351 0.000 1.110 166 N HN 0.440 nan 8.380 nan 0.000 0.490 167 F N 3.447 123.357 119.950 -0.066 0.000 2.408 167 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 167 F C 1.704 177.369 175.800 -0.226 0.000 1.090 167 F CA 1.174 59.093 58.000 -0.134 0.000 1.427 167 F CB -0.235 38.554 39.000 -0.351 0.000 1.070 167 F HN 0.749 nan 8.300 nan 0.000 0.549 168 H N -2.637 116.380 119.070 -0.088 0.000 2.431 168 H HA -0.272 4.284 4.556 -0.000 0.000 0.297 168 H C 1.608 176.751 175.328 -0.308 0.000 1.115 168 H CA 1.600 57.538 56.048 -0.183 0.000 1.277 168 H CB -0.289 29.327 29.762 -0.243 0.000 1.372 168 H HN 0.267 nan 8.280 nan 0.000 0.516 169 Y N 0.548 120.870 120.300 0.037 0.000 2.616 169 Y HA -0.093 4.457 4.550 -0.000 0.000 0.296 169 Y C 1.227 177.082 175.900 -0.076 0.000 1.154 169 Y CA 0.064 58.235 58.100 0.119 0.000 1.325 169 Y CB -0.153 38.495 38.460 0.314 0.000 1.007 169 Y HN 0.176 nan 8.280 nan 0.000 0.542 170 N N 2.758 121.019 118.700 -0.732 0.000 2.427 170 N HA -0.036 4.704 4.740 -0.000 0.000 0.269 170 N C -1.631 173.346 175.510 -0.889 0.000 1.235 170 N CA -1.356 50.659 53.050 -1.726 0.000 0.934 170 N CB 0.913 38.024 38.487 -2.292 0.000 1.121 170 N HN 0.076 nan 8.380 nan 0.000 0.480 171 P HA -0.215 nan 4.420 nan 0.000 0.216 171 P C 0.833 177.904 177.300 -0.381 0.000 1.154 171 P CA 1.589 64.403 63.100 -0.476 0.000 0.865 171 P CB 0.134 31.287 31.700 -0.912 0.000 0.789 172 A N -0.677 121.859 122.820 -0.473 0.000 1.969 172 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 172 A C 2.445 179.945 177.584 -0.139 0.000 1.169 172 A CA 1.310 53.220 52.037 -0.212 0.000 0.635 172 A CB -1.850 17.063 19.000 -0.145 0.000 0.810 172 A HN 0.263 nan 8.150 nan 0.000 0.445 173 H N -0.504 118.352 119.070 -0.357 0.000 2.389 173 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 173 H C 1.968 177.180 175.328 -0.192 0.000 1.081 173 H CA 1.862 57.764 56.048 -0.242 0.000 1.345 173 H CB -0.094 29.427 29.762 -0.402 0.000 1.393 173 H HN 0.475 nan 8.280 nan 0.000 0.520 174 M N 0.045 119.547 119.600 -0.164 0.000 2.086 174 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 174 M C 2.578 178.722 176.300 -0.260 0.000 1.067 174 M CA 1.471 56.651 55.300 -0.200 0.000 1.116 174 M CB -0.177 32.345 32.600 -0.130 0.000 1.348 174 M HN 0.211 nan 8.290 nan 0.000 0.407 175 I N 0.087 120.486 120.570 -0.284 0.000 2.286 175 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 175 I C 2.703 178.670 176.117 -0.250 0.000 1.115 175 I CA 1.167 62.225 61.300 -0.404 0.000 1.392 175 I CB -0.607 36.973 38.000 -0.700 0.000 1.065 175 I HN 0.266 nan 8.210 nan 0.000 0.418 176 A N 1.008 123.768 122.820 -0.101 0.000 1.902 176 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 176 A C 2.298 179.921 177.584 0.065 0.000 1.181 176 A CA 1.440 53.545 52.037 0.115 0.000 0.623 176 A CB -0.752 18.342 19.000 0.156 0.000 0.818 176 A HN 0.375 nan 8.150 nan 0.000 0.443 177 I N -0.447 120.013 120.570 -0.183 0.000 2.226 177 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 177 I C 2.707 178.541 176.117 -0.471 0.000 1.100 177 I CA 1.271 62.334 61.300 -0.395 0.000 1.374 177 I CB -0.247 37.384 38.000 -0.615 0.000 1.057 177 I HN 0.238 nan 8.210 nan 0.000 0.413 178 S N 0.645 116.132 115.700 -0.355 0.000 2.359 178 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 178 S C 1.846 176.317 174.600 -0.214 0.000 1.039 178 S CA 1.661 59.676 58.200 -0.309 0.000 1.042 178 S CB -0.415 62.516 63.200 -0.449 0.000 0.915 178 S HN 0.268 nan 8.310 nan 0.000 0.439 179 F N 0.512 120.381 119.950 -0.135 0.000 2.171 179 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 179 F C 1.915 177.640 175.800 -0.126 0.000 1.090 179 F CA 0.688 58.609 58.000 -0.131 0.000 1.293 179 F CB -0.730 38.166 39.000 -0.173 0.000 1.013 179 F HN 0.144 nan 8.300 nan 0.000 0.486 180 F N -1.111 118.892 119.950 0.088 0.000 2.146 180 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 180 F C 2.257 178.175 175.800 0.196 0.000 1.096 180 F CA 1.149 59.193 58.000 0.073 0.000 1.275 180 F CB -0.915 38.052 39.000 -0.054 0.000 1.008 180 F HN -0.134 nan 8.300 nan 0.000 0.480 181 F N 0.130 120.199 119.950 0.198 0.000 2.113 181 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 181 F C 2.623 178.465 175.800 0.071 0.000 1.103 181 F CA 1.469 59.528 58.000 0.099 0.000 1.248 181 F CB -1.843 37.177 39.000 0.033 0.000 0.999 181 F HN -0.134 nan 8.300 nan 0.000 0.475 182 T N -0.289 114.412 114.554 0.245 0.000 2.788 182 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 182 T C 1.780 176.567 174.700 0.145 0.000 1.044 182 T CA 1.590 63.777 62.100 0.144 0.000 1.139 182 T CB -0.541 68.368 68.868 0.068 0.000 0.867 182 T HN 0.201 nan 8.240 nan 0.000 0.454 183 N N 1.307 120.105 118.700 0.164 0.000 2.084 183 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 183 N C 1.949 177.540 175.510 0.134 0.000 1.030 183 N CA 1.443 54.571 53.050 0.131 0.000 0.849 183 N CB -0.381 38.173 38.487 0.113 0.000 1.012 183 N HN 0.343 nan 8.380 nan 0.000 0.423 184 A N 0.158 123.084 122.820 0.176 0.000 1.972 184 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 184 A C 2.076 179.725 177.584 0.109 0.000 1.169 184 A CA 1.232 53.356 52.037 0.146 0.000 0.635 184 A CB -0.820 18.280 19.000 0.167 0.000 0.810 184 A HN 0.438 nan 8.150 nan 0.000 0.446 185 L N -0.144 121.146 121.223 0.112 0.000 2.017 185 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 185 L C 2.548 179.480 176.870 0.104 0.000 1.073 185 L CA 2.382 57.279 54.840 0.095 0.000 0.745 185 L CB -1.149 40.966 42.059 0.094 0.000 0.894 185 L HN 0.299 nan 8.230 nan 0.000 0.432 186 A N -0.474 122.404 122.820 0.097 0.000 1.902 186 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 186 A C 2.278 179.907 177.584 0.075 0.000 1.181 186 A CA 1.807 53.889 52.037 0.075 0.000 0.623 186 A CB -1.093 17.932 19.000 0.041 0.000 0.818 186 A HN 0.523 nan 8.150 nan 0.000 0.443 187 L N -0.183 121.088 121.223 0.079 0.000 2.042 187 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 187 L C 2.628 179.549 176.870 0.085 0.000 1.076 187 L CA 2.253 57.146 54.840 0.088 0.000 0.749 187 L CB -0.633 41.476 42.059 0.084 0.000 0.893 187 L HN 0.346 nan 8.230 nan 0.000 0.432 188 A N -1.064 121.803 122.820 0.078 0.000 1.898 188 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 188 A C 2.109 179.740 177.584 0.078 0.000 1.181 188 A CA 1.611 53.688 52.037 0.066 0.000 0.620 188 A CB -0.743 18.295 19.000 0.064 0.000 0.819 188 A HN 0.396 nan 8.150 nan 0.000 0.442 189 L N -0.693 120.601 121.223 0.118 0.000 1.994 189 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 189 L C 2.394 179.322 176.870 0.097 0.000 1.071 189 L CA 2.434 57.375 54.840 0.169 0.000 0.745 189 L CB -1.534 40.670 42.059 0.241 0.000 0.892 189 L HN 0.681 nan 8.230 nan 0.000 0.431 190 H N -0.641 118.397 119.070 -0.053 0.000 2.319 190 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 190 H C 2.059 177.349 175.328 -0.064 0.000 1.092 190 H CA 1.780 57.762 56.048 -0.109 0.000 1.302 190 H CB -0.466 29.198 29.762 -0.164 0.000 1.373 190 H HN 0.281 nan 8.280 nan 0.000 0.497 191 G N -0.132 108.571 108.800 -0.162 0.000 2.421 191 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 191 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 191 G C 1.942 176.744 174.900 -0.162 0.000 1.171 191 G CA 1.188 46.163 45.100 -0.208 0.000 0.775 191 G HN 0.636 nan 8.290 nan 0.000 0.543 192 A N 0.169 122.939 122.820 -0.083 0.000 1.898 192 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 192 A C 2.350 179.865 177.584 -0.115 0.000 1.181 192 A CA 1.632 53.627 52.037 -0.071 0.000 0.620 192 A CB -0.422 18.571 19.000 -0.012 0.000 0.819 192 A HN 0.386 nan 8.150 nan 0.000 0.442 193 L N -0.053 121.110 121.223 -0.099 0.000 1.994 193 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 193 L C 2.478 179.264 176.870 -0.141 0.000 1.071 193 L CA 1.953 56.721 54.840 -0.120 0.000 0.745 193 L CB -0.676 41.365 42.059 -0.030 0.000 0.892 193 L HN 0.168 nan 8.230 nan 0.000 0.431 194 V N -0.235 119.573 119.914 -0.178 0.000 2.287 194 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 194 V C 2.583 178.601 176.094 -0.126 0.000 1.053 194 V CA 2.153 64.361 62.300 -0.154 0.000 1.027 194 V CB -0.621 31.062 31.823 -0.235 0.000 0.646 194 V HN 0.438 nan 8.190 nan 0.000 0.447 195 L N 0.796 121.938 121.223 -0.135 0.000 2.083 195 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 195 L C 2.701 179.507 176.870 -0.106 0.000 1.083 195 L CA 1.803 56.580 54.840 -0.105 0.000 0.752 195 L CB -0.772 41.231 42.059 -0.093 0.000 0.899 195 L HN 0.574 nan 8.230 nan 0.000 0.433 196 S N -0.135 115.484 115.700 -0.135 0.000 2.423 196 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 196 S C 1.990 176.504 174.600 -0.143 0.000 1.014 196 S CA 0.803 58.909 58.200 -0.157 0.000 0.965 196 S CB -0.171 62.878 63.200 -0.251 0.000 0.785 196 S HN 0.357 nan 8.310 nan 0.000 0.495 197 A N 1.363 124.108 122.820 -0.125 0.000 1.943 197 A HA 0.673 4.993 4.320 -0.000 0.000 0.213 197 A C 2.387 179.915 177.584 -0.093 0.000 1.181 197 A CA 0.864 52.839 52.037 -0.105 0.000 0.653 197 A CB -1.077 17.886 19.000 -0.062 0.000 0.833 197 A HN 0.784 nan 8.150 nan 0.000 0.451 198 A N -0.244 122.529 122.820 -0.079 0.000 2.067 198 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 198 A C 0.826 178.372 177.584 -0.064 0.000 1.156 198 A CA 0.694 52.693 52.037 -0.064 0.000 0.683 198 A CB -0.155 18.812 19.000 -0.055 0.000 0.808 198 A HN 0.464 nan 8.150 nan 0.000 0.455 199 N N 0.905 119.562 118.700 -0.071 0.000 2.813 199 N HA 0.221 4.961 4.740 -0.000 0.000 0.282 199 N C -2.894 172.574 175.510 -0.069 0.000 1.748 199 N CA -0.839 52.174 53.050 -0.062 0.000 0.860 199 N CB 1.216 39.670 38.487 -0.055 0.000 1.204 199 N HN 0.376 nan 8.380 nan 0.000 0.490 200 P HA 0.060 nan 4.420 nan 0.000 0.288 200 P C -0.080 177.186 177.300 -0.056 0.000 1.291 200 P CA -0.139 62.914 63.100 -0.078 0.000 0.766 200 P CB 1.106 32.748 31.700 -0.097 0.000 1.242 201 E N -0.171 120.001 120.200 -0.047 0.000 2.452 201 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 201 E C 0.479 177.062 176.600 -0.030 0.000 0.987 201 E CA 0.046 56.427 56.400 -0.032 0.000 0.926 201 E CB 0.192 29.879 29.700 -0.022 0.000 0.934 201 E HN 0.275 nan 8.360 nan 0.000 0.452 202 K N 1.166 121.552 120.400 -0.024 0.000 2.511 202 K HA -0.155 4.165 4.320 -0.000 0.000 0.277 202 K C 0.923 177.512 176.600 -0.019 0.000 1.025 202 K CA 1.202 57.476 56.287 -0.020 0.000 1.112 202 K CB -0.102 32.388 32.500 -0.016 0.000 0.859 202 K HN 0.787 nan 8.250 nan 0.000 0.485 203 G N 3.152 111.941 108.800 -0.019 0.000 2.241 203 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 203 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 203 G C -0.089 174.799 174.900 -0.020 0.000 0.998 203 G CA 0.279 45.369 45.100 -0.017 0.000 0.621 203 G HN 0.597 nan 8.290 nan 0.000 0.519 204 K N 0.994 121.378 120.400 -0.027 0.000 2.090 204 K HA 0.480 4.800 4.320 -0.000 0.000 0.250 204 K C 0.291 176.866 176.600 -0.042 0.000 1.004 204 K CA -0.482 55.785 56.287 -0.034 0.000 0.919 204 K CB 0.827 33.302 32.500 -0.042 0.000 1.045 204 K HN 0.392 nan 8.250 nan 0.000 0.471 205 E N 1.335 121.508 120.200 -0.045 0.000 2.354 205 E HA 0.019 4.369 4.350 -0.000 0.000 0.269 205 E C -0.175 176.378 176.600 -0.078 0.000 1.036 205 E CA -0.227 56.144 56.400 -0.048 0.000 0.876 205 E CB 0.772 30.451 29.700 -0.034 0.000 1.009 205 E HN 0.343 nan 8.360 nan 0.000 0.416 206 M N 2.824 122.385 119.600 -0.065 0.000 2.290 206 M HA -0.056 4.424 4.480 -0.000 0.000 0.356 206 M C 0.009 176.239 176.300 -0.116 0.000 1.448 206 M CA 0.351 55.605 55.300 -0.078 0.000 0.993 206 M CB 0.264 32.834 32.600 -0.049 0.000 1.934 206 M HN 0.294 nan 8.290 nan 0.000 0.461 207 R N 2.268 122.662 120.500 -0.176 0.000 2.726 207 R HA 0.382 4.722 4.340 -0.000 0.000 0.272 207 R C 0.115 176.378 176.300 -0.063 0.000 1.097 207 R CA 0.016 55.933 56.100 -0.306 0.000 1.198 207 R CB 0.613 30.690 30.300 -0.372 0.000 1.114 207 R HN 0.792 nan 8.270 nan 0.000 0.550 208 T N -2.416 112.238 114.554 0.166 0.000 2.938 208 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 208 T C -1.936 172.873 174.700 0.182 0.000 1.028 208 T CA -1.935 60.284 62.100 0.198 0.000 1.005 208 T CB 1.696 70.698 68.868 0.224 0.000 1.157 208 T HN 0.239 nan 8.240 nan 0.000 0.550 209 P HA -0.010 nan 4.420 nan 0.000 0.218 209 P C 0.630 177.970 177.300 0.066 0.000 1.148 209 P CA 0.960 64.102 63.100 0.069 0.000 0.822 209 P CB -0.105 31.618 31.700 0.038 0.000 0.784 210 D N -2.066 118.360 120.400 0.042 0.000 2.178 210 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 210 D C 1.853 178.122 176.300 -0.052 0.000 0.980 210 D CA 1.096 55.074 54.000 -0.036 0.000 0.842 210 D CB -0.763 39.972 40.800 -0.109 0.000 0.948 210 D HN 0.370 nan 8.370 nan 0.000 0.472 211 H N 0.553 119.650 119.070 0.045 0.000 2.395 211 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 211 H C 1.857 177.255 175.328 0.116 0.000 1.070 211 H CA 0.948 57.038 56.048 0.070 0.000 1.356 211 H CB 0.210 29.998 29.762 0.044 0.000 1.401 211 H HN 0.354 nan 8.280 nan 0.000 0.524 212 E N 0.682 121.006 120.200 0.207 0.000 2.031 212 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 212 E C 1.802 178.532 176.600 0.216 0.000 0.994 212 E CA 1.082 57.589 56.400 0.179 0.000 0.800 212 E CB 0.092 29.848 29.700 0.092 0.000 0.752 212 E HN 0.439 nan 8.360 nan 0.000 0.447 213 D N 0.247 120.718 120.400 0.118 0.000 2.104 213 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 213 D C 2.044 178.411 176.300 0.113 0.000 0.994 213 D CA 1.452 55.497 54.000 0.076 0.000 0.830 213 D CB -0.511 40.292 40.800 0.006 0.000 0.959 213 D HN 0.128 nan 8.370 nan 0.000 0.452 214 T N 0.822 115.438 114.554 0.103 0.000 2.746 214 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 214 T C 1.716 176.493 174.700 0.128 0.000 1.039 214 T CA 0.672 62.822 62.100 0.082 0.000 1.142 214 T CB -0.485 68.409 68.868 0.043 0.000 0.866 214 T HN 0.124 nan 8.240 nan 0.000 0.444 215 F N 1.099 121.105 119.950 0.094 0.000 2.069 215 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 215 F C 1.836 177.690 175.800 0.090 0.000 1.113 215 F CA 1.229 59.288 58.000 0.099 0.000 1.214 215 F CB -0.521 38.566 39.000 0.144 0.000 0.978 215 F HN 0.078 nan 8.300 nan 0.000 0.474 216 F N 0.414 120.387 119.950 0.038 0.000 2.325 216 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 216 F C 2.530 178.263 175.800 -0.112 0.000 1.090 216 F CA 1.212 59.169 58.000 -0.073 0.000 1.392 216 F CB -0.442 38.599 39.000 0.069 0.000 1.053 216 F HN -0.151 nan 8.300 nan 0.000 0.521 217 R N 0.457 120.996 120.500 0.066 0.000 2.075 217 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 217 R C 1.944 178.209 176.300 -0.058 0.000 1.126 217 R CA 1.682 57.791 56.100 0.016 0.000 0.963 217 R CB -0.500 29.811 30.300 0.017 0.000 0.858 217 R HN 0.090 nan 8.270 nan 0.000 0.435 218 D N -0.111 120.221 120.400 -0.115 0.000 2.097 218 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 218 D C 1.775 177.934 176.300 -0.234 0.000 0.984 218 D CA 0.899 54.808 54.000 -0.152 0.000 0.826 218 D CB -0.201 40.504 40.800 -0.158 0.000 0.973 218 D HN 0.095 nan 8.370 nan 0.000 0.460 219 L N 0.045 121.022 121.223 -0.411 0.000 1.994 219 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 219 L C 1.813 178.495 176.870 -0.313 0.000 1.071 219 L CA 1.522 56.074 54.840 -0.479 0.000 0.745 219 L CB -0.025 41.523 42.059 -0.852 0.000 0.892 219 L HN -0.043 nan 8.230 nan 0.000 0.431 220 V N -1.012 118.752 119.914 -0.249 0.000 3.337 220 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 220 V C 1.053 177.152 176.094 0.008 0.000 1.505 220 V CA 0.529 62.764 62.300 -0.108 0.000 1.072 220 V CB 0.142 31.912 31.823 -0.088 0.000 0.929 220 V HN 0.703 nan 8.190 nan 0.000 0.455 221 G N 0.656 109.463 108.800 0.012 0.000 2.143 221 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 221 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 221 G C -0.273 174.743 174.900 0.193 0.000 0.991 221 G CA 0.782 45.923 45.100 0.070 0.000 0.689 221 G HN 1.114 nan 8.290 nan 0.000 0.522 222 Y N -0.561 119.774 120.300 0.060 0.000 2.641 222 Y HA 0.618 5.168 4.550 -0.000 0.000 0.333 222 Y C -1.023 174.971 175.900 0.157 0.000 1.174 222 Y CA -0.716 57.436 58.100 0.088 0.000 1.057 222 Y CB 1.502 40.008 38.460 0.076 0.000 1.322 222 Y HN 0.663 nan 8.280 nan 0.000 0.457 223 S N 5.361 120.449 115.700 -1.021 0.000 2.677 223 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 223 S C 0.015 173.979 174.600 -1.061 0.000 1.159 223 S CA -0.603 57.184 58.200 -0.689 0.000 1.001 223 S CB 0.892 63.922 63.200 -0.283 0.000 1.032 223 S HN 0.849 nan 8.310 nan 0.000 0.487 224 I N 4.238 124.431 120.570 -0.628 0.000 2.761 224 I HA 0.269 4.439 4.170 -0.000 0.000 0.261 224 I C 0.952 176.964 176.117 -0.174 0.000 1.198 224 I CA 1.524 62.661 61.300 -0.271 0.000 1.482 224 I CB -0.235 37.764 38.000 -0.002 0.000 1.100 224 I HN 1.013 nan 8.210 nan 0.000 0.445 225 G N -0.244 108.440 108.800 -0.193 0.000 2.662 225 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 225 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 225 G C 0.461 175.315 174.900 -0.077 0.000 1.271 225 G CA -0.069 44.965 45.100 -0.109 0.000 0.816 225 G HN 0.293 nan 8.290 nan 0.000 0.608 226 T N -1.196 113.344 114.554 -0.024 0.000 2.746 226 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 226 T C 2.483 177.244 174.700 0.102 0.000 1.039 226 T CA 2.362 64.487 62.100 0.041 0.000 1.142 226 T CB -0.144 68.765 68.868 0.069 0.000 0.866 226 T HN 1.426 nan 8.240 nan 0.000 0.444 227 L N 2.084 123.332 121.223 0.041 0.000 2.027 227 L HA 0.322 4.662 4.340 -0.000 0.000 0.206 227 L C 2.753 179.638 176.870 0.026 0.000 1.074 227 L CA 2.109 56.971 54.840 0.037 0.000 0.745 227 L CB -1.320 40.736 42.059 -0.006 0.000 0.898 227 L HN 0.379 nan 8.230 nan 0.000 0.433 228 G N -0.255 108.538 108.800 -0.012 0.000 2.440 228 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 228 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 228 G C 1.622 176.472 174.900 -0.082 0.000 1.154 228 G CA 0.994 46.078 45.100 -0.027 0.000 0.767 228 G HN 0.436 nan 8.290 nan 0.000 0.552 229 I N 0.697 121.165 120.570 -0.170 0.000 2.264 229 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 229 I C 2.419 178.273 176.117 -0.438 0.000 1.111 229 I CA 1.474 62.568 61.300 -0.344 0.000 1.382 229 I CB -0.453 37.224 38.000 -0.538 0.000 1.060 229 I HN 0.305 nan 8.210 nan 0.000 0.418 230 H N -0.722 118.198 119.070 -0.249 0.000 2.395 230 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 230 H C 2.368 177.617 175.328 -0.130 0.000 1.070 230 H CA 1.423 57.348 56.048 -0.205 0.000 1.356 230 H CB -0.128 29.529 29.762 -0.175 0.000 1.401 230 H HN 0.190 nan 8.280 nan 0.000 0.524 231 R N 0.083 120.578 120.500 -0.009 0.000 2.081 231 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 231 R C 2.002 178.282 176.300 -0.034 0.000 1.131 231 R CA 0.858 56.947 56.100 -0.018 0.000 0.960 231 R CB -0.324 29.968 30.300 -0.014 0.000 0.856 231 R HN 0.216 nan 8.270 nan 0.000 0.436 232 L N -0.195 120.996 121.223 -0.053 0.000 2.017 232 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 232 L C 2.089 178.931 176.870 -0.047 0.000 1.073 232 L CA 2.366 57.182 54.840 -0.041 0.000 0.745 232 L CB -1.107 40.924 42.059 -0.046 0.000 0.894 232 L HN 0.255 nan 8.230 nan 0.000 0.432 233 G N -0.415 108.334 108.800 -0.085 0.000 2.440 233 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.218 233 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.218 233 G C 1.589 176.461 174.900 -0.046 0.000 1.154 233 G CA 1.060 46.122 45.100 -0.063 0.000 0.767 233 G HN 0.420 nan 8.290 nan 0.000 0.552 234 L N 0.363 121.560 121.223 -0.045 0.000 2.046 234 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 234 L C 2.441 179.245 176.870 -0.111 0.000 1.077 234 L CA 1.312 56.122 54.840 -0.051 0.000 0.747 234 L CB -0.453 41.598 42.059 -0.013 0.000 0.896 234 L HN 0.184 nan 8.230 nan 0.000 0.432 235 L N -0.851 120.314 121.223 -0.095 0.000 2.046 235 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 235 L C 2.454 179.211 176.870 -0.188 0.000 1.077 235 L CA 1.987 56.745 54.840 -0.136 0.000 0.747 235 L CB -0.579 41.439 42.059 -0.068 0.000 0.896 235 L HN 0.380 nan 8.230 nan 0.000 0.432 236 L N -0.712 120.458 121.223 -0.089 0.000 2.046 236 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 236 L C 2.635 179.402 176.870 -0.172 0.000 1.077 236 L CA 1.241 56.059 54.840 -0.036 0.000 0.747 236 L CB -0.656 41.462 42.059 0.099 0.000 0.896 236 L HN 0.215 nan 8.230 nan 0.000 0.432 237 S N 0.118 115.724 115.700 -0.156 0.000 2.343 237 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 237 S C 1.887 176.322 174.600 -0.274 0.000 1.033 237 S CA 1.260 59.348 58.200 -0.186 0.000 1.014 237 S CB -0.299 62.844 63.200 -0.095 0.000 0.915 237 S HN 0.146 nan 8.310 nan 0.000 0.435 238 L N 1.663 122.683 121.223 -0.338 0.000 2.083 238 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 238 L C 2.463 179.112 176.870 -0.369 0.000 1.083 238 L CA 1.466 55.998 54.840 -0.513 0.000 0.752 238 L CB -1.194 40.308 42.059 -0.928 0.000 0.899 238 L HN 0.194 nan 8.230 nan 0.000 0.433 239 S N -0.726 114.698 115.700 -0.461 0.000 2.402 239 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 239 S C 2.169 176.561 174.600 -0.346 0.000 1.021 239 S CA 0.920 58.788 58.200 -0.554 0.000 0.974 239 S CB -0.322 62.094 63.200 -1.307 0.000 0.800 239 S HN 0.505 nan 8.310 nan 0.000 0.484 240 A N 1.157 123.723 122.820 -0.423 0.000 1.877 240 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 240 A C 2.312 179.771 177.584 -0.207 0.000 1.186 240 A CA 1.568 53.347 52.037 -0.429 0.000 0.620 240 A CB -0.859 17.441 19.000 -1.167 0.000 0.822 240 A HN 0.352 nan 8.150 nan 0.000 0.443 241 V N -1.224 118.620 119.914 -0.118 0.000 2.453 241 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 241 V C 2.248 178.441 176.094 0.165 0.000 1.048 241 V CA 1.816 64.185 62.300 0.114 0.000 1.049 241 V CB -0.940 30.983 31.823 0.167 0.000 0.672 241 V HN 0.638 nan 8.190 nan 0.000 0.457 242 F N 0.665 120.631 119.950 0.025 0.000 2.095 242 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 242 F C 1.959 177.664 175.800 -0.158 0.000 1.104 242 F CA 1.825 59.791 58.000 -0.056 0.000 1.232 242 F CB -0.401 38.501 39.000 -0.163 0.000 0.987 242 F HN 0.158 nan 8.300 nan 0.000 0.475 243 F N 0.242 120.202 119.950 0.016 0.000 2.407 243 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 243 F C 2.552 178.319 175.800 -0.056 0.000 1.097 243 F CA 1.174 59.136 58.000 -0.062 0.000 1.422 243 F CB -0.899 38.174 39.000 0.121 0.000 1.067 243 F HN -0.070 nan 8.300 nan 0.000 0.539 244 S N -0.051 115.751 115.700 0.171 0.000 2.355 244 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 244 S C 2.443 177.109 174.600 0.109 0.000 1.031 244 S CA 1.018 59.332 58.200 0.191 0.000 0.993 244 S CB -0.682 62.678 63.200 0.265 0.000 0.859 244 S HN 0.352 nan 8.310 nan 0.000 0.453 245 A N 1.470 124.301 122.820 0.018 0.000 1.908 245 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 245 A C 2.142 179.675 177.584 -0.085 0.000 1.181 245 A CA 1.509 53.535 52.037 -0.017 0.000 0.627 245 A CB -0.787 18.167 19.000 -0.077 0.000 0.818 245 A HN 0.415 nan 8.150 nan 0.000 0.445 246 L N 0.515 121.587 121.223 -0.251 0.000 2.046 246 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 246 L C 2.694 179.516 176.870 -0.079 0.000 1.077 246 L CA 2.439 57.133 54.840 -0.243 0.000 0.747 246 L CB -0.790 41.018 42.059 -0.418 0.000 0.896 246 L HN 0.669 nan 8.230 nan 0.000 0.432 247 C N -1.191 118.101 119.300 -0.014 0.000 2.432 247 C HA -0.074 4.385 4.460 -0.000 0.000 0.280 247 C C 2.410 177.456 174.990 0.092 0.000 1.353 247 C CA 0.442 59.448 59.018 -0.021 0.000 1.766 247 C CB -0.818 26.934 27.740 0.020 0.000 1.924 247 C HN 0.586 nan 8.230 nan 0.000 0.509 248 M N 0.352 120.043 119.600 0.152 0.000 2.325 248 M HA 0.192 4.672 4.480 -0.000 0.000 0.265 248 M C 2.059 178.451 176.300 0.154 0.000 1.094 248 M CA 0.856 56.284 55.300 0.214 0.000 1.161 248 M CB -1.280 31.466 32.600 0.243 0.000 1.358 248 M HN 0.429 nan 8.290 nan 0.000 0.446 249 I N 1.672 122.299 120.570 0.096 0.000 2.567 249 I HA -0.217 3.953 4.170 -0.000 0.000 0.257 249 I C 1.939 178.083 176.117 0.046 0.000 1.184 249 I CA 1.179 62.522 61.300 0.071 0.000 1.451 249 I CB -0.187 37.825 38.000 0.019 0.000 1.089 249 I HN 0.322 nan 8.210 nan 0.000 0.441 250 I N -3.728 116.869 120.570 0.045 0.000 3.783 250 I HA 0.163 4.333 4.170 -0.000 0.000 0.310 250 I C 0.332 176.480 176.117 0.052 0.000 1.274 250 I CA -0.016 61.305 61.300 0.035 0.000 1.294 250 I CB -0.726 37.298 38.000 0.040 0.000 1.051 250 I HN -0.122 nan 8.210 nan 0.000 0.435 251 T N 2.779 117.394 114.554 0.101 0.000 2.737 251 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 251 T C 1.074 175.733 174.700 -0.068 0.000 0.922 251 T CA 0.598 62.712 62.100 0.023 0.000 1.079 251 T CB 0.977 69.927 68.868 0.138 0.000 0.892 251 T HN 0.675 nan 8.240 nan 0.000 0.514 252 G N 2.990 111.699 108.800 -0.150 0.000 2.176 252 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 252 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 252 G C 0.898 175.822 174.900 0.039 0.000 0.979 252 G CA 0.851 45.979 45.100 0.047 0.000 0.641 252 G HN 0.903 nan 8.290 nan 0.000 0.530 253 T N -2.101 112.371 114.554 -0.137 0.000 3.058 253 T HA 0.454 4.804 4.350 -0.000 0.000 0.247 253 T C 2.159 176.760 174.700 -0.165 0.000 0.987 253 T CA 1.201 63.289 62.100 -0.019 0.000 1.062 253 T CB -0.112 68.757 68.868 0.001 0.000 1.048 253 T HN 1.185 nan 8.240 nan 0.000 0.468 254 I N -4.271 116.049 120.570 -0.416 0.000 4.557 254 I HA 0.537 4.707 4.170 -0.000 0.000 0.333 254 I C -0.151 175.583 176.117 -0.639 0.000 1.332 254 I CA -0.909 60.155 61.300 -0.393 0.000 1.240 254 I CB 0.909 38.851 38.000 -0.097 0.000 1.312 254 I HN 0.210 nan 8.210 nan 0.000 0.457 255 W N 1.795 122.439 121.300 -1.094 0.000 2.715 255 W HA 0.406 5.066 4.660 0.000 0.000 0.331 255 W C -1.570 174.315 176.519 -1.058 0.000 1.031 255 W CA -0.578 56.169 57.345 -0.997 0.000 1.237 255 W CB 1.942 30.788 29.460 -1.022 0.000 1.378 255 W HN -0.001 nan 8.180 nan 0.000 0.454 256 F N 1.267 120.639 119.950 -0.965 0.000 2.747 256 F HA 0.138 4.665 4.527 0.000 0.000 0.305 256 F C 1.340 176.863 175.800 -0.461 0.000 1.065 256 F CA -0.066 57.654 58.000 -0.465 0.000 1.230 256 F CB -0.150 38.663 39.000 -0.312 0.000 1.027 256 F HN -0.020 nan 8.300 nan 0.000 0.607 257 D N 0.457 120.388 120.400 -0.781 0.000 2.376 257 D HA 0.079 4.719 4.640 -0.000 0.000 0.281 257 D C 0.278 176.624 176.300 0.076 0.000 1.215 257 D CA -0.069 53.725 54.000 -0.344 0.000 1.062 257 D CB 0.067 40.647 40.800 -0.366 0.000 1.124 257 D HN -0.060 nan 8.370 nan 0.000 0.550 258 Q N -0.092 119.859 119.800 0.250 0.000 2.293 258 Q HA 0.012 4.352 4.340 -0.000 0.000 0.263 258 Q C 0.835 177.264 176.000 0.714 0.000 1.002 258 Q CA 0.009 56.071 55.803 0.432 0.000 0.910 258 Q CB 0.611 29.522 28.738 0.289 0.000 1.185 258 Q HN 0.531 nan 8.270 nan 0.000 0.401 259 W N 2.179 123.887 121.300 0.680 0.000 2.325 259 W HA -0.240 4.420 4.660 0.000 0.000 0.299 259 W C 2.041 178.772 176.519 0.353 0.000 1.215 259 W CA 1.001 58.552 57.345 0.343 0.000 1.244 259 W CB -0.007 29.512 29.460 0.098 0.000 1.140 259 W HN 0.542 nan 8.180 nan 0.000 0.523 260 V N 0.886 121.095 119.914 0.491 0.000 2.453 260 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 260 V C 1.528 177.807 176.094 0.309 0.000 1.068 260 V CA 2.449 64.765 62.300 0.026 0.000 1.070 260 V CB -0.490 31.020 31.823 -0.521 0.000 0.664 260 V HN 0.094 nan 8.190 nan 0.000 0.461 261 D N -1.429 119.224 120.400 0.421 0.000 2.269 261 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 261 D C 1.550 178.156 176.300 0.509 0.000 0.963 261 D CA 1.153 55.406 54.000 0.421 0.000 0.864 261 D CB -0.250 40.797 40.800 0.412 0.000 0.936 261 D HN 0.817 nan 8.370 nan 0.000 0.505 262 W N 0.640 122.117 121.300 0.295 0.000 2.350 262 W HA -0.193 4.467 4.660 -0.000 0.000 0.289 262 W C 1.242 177.844 176.519 0.139 0.000 1.215 262 W CA 0.938 58.287 57.345 0.008 0.000 1.236 262 W CB -0.603 28.484 29.460 -0.622 0.000 1.130 262 W HN -0.051 nan 8.180 nan 0.000 0.541 263 W N 0.831 122.225 121.300 0.156 0.000 2.538 263 W HA -0.129 4.531 4.660 -0.000 0.000 0.254 263 W C 2.255 178.606 176.519 -0.281 0.000 1.249 263 W CA 0.781 58.020 57.345 -0.177 0.000 1.253 263 W CB -0.787 28.682 29.460 0.016 0.000 1.130 263 W HN -0.082 nan 8.180 nan 0.000 0.618 264 Q N 0.260 120.098 119.800 0.064 0.000 2.291 264 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 264 Q C 2.112 178.103 176.000 -0.015 0.000 0.976 264 Q CA 1.512 57.342 55.803 0.046 0.000 0.875 264 Q CB -1.064 27.737 28.738 0.105 0.000 0.927 264 Q HN 0.720 nan 8.270 nan 0.000 0.450 265 W N -0.650 120.567 121.300 -0.139 0.000 2.363 265 W HA -0.191 4.469 4.660 -0.000 0.000 0.296 265 W C 1.557 178.061 176.519 -0.025 0.000 1.212 265 W CA 0.536 57.790 57.345 -0.152 0.000 1.260 265 W CB -1.322 27.941 29.460 -0.327 0.000 1.131 265 W HN 0.226 nan 8.180 nan 0.000 0.530 266 W N 2.596 123.143 121.300 -1.256 0.000 2.409 266 W HA -0.134 4.526 4.660 -0.000 0.000 0.299 266 W C 2.038 178.407 176.519 -0.249 0.000 1.203 266 W CA 2.142 58.857 57.345 -1.050 0.000 1.298 266 W CB -0.720 28.016 29.460 -1.206 0.000 1.127 266 W HN -0.214 nan 8.180 nan 0.000 0.528 267 V N 1.887 121.823 119.914 0.037 0.000 2.626 267 V HA -0.224 3.895 4.120 -0.000 0.000 0.252 267 V C 2.088 178.207 176.094 0.041 0.000 1.067 267 V CA 1.669 63.993 62.300 0.041 0.000 1.081 267 V CB -0.765 31.076 31.823 0.030 0.000 0.686 267 V HN -0.056 nan 8.190 nan 0.000 0.468 268 K N -0.153 120.242 120.400 -0.008 0.000 2.444 268 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 268 K C 0.285 176.774 176.600 -0.186 0.000 1.024 268 K CA -0.288 55.974 56.287 -0.042 0.000 1.077 268 K CB -0.279 32.212 32.500 -0.014 0.000 0.833 268 K HN 0.254 nan 8.250 nan 0.000 0.517 269 L N 2.270 123.280 121.223 -0.355 0.000 2.640 269 L HA -0.035 4.305 4.340 -0.000 0.000 0.280 269 L C -1.304 174.906 176.870 -1.099 0.000 1.229 269 L CA -0.924 53.332 54.840 -0.973 0.000 0.919 269 L CB -0.092 40.931 42.059 -1.728 0.000 1.168 269 L HN -0.023 nan 8.230 nan 0.000 0.496 270 P HA -0.256 nan 4.420 nan 0.000 0.219 270 P C 1.081 178.173 177.300 -0.348 0.000 1.161 270 P CA 2.212 65.050 63.100 -0.436 0.000 0.909 270 P CB -0.202 31.373 31.700 -0.208 0.000 0.793 271 W N -1.661 119.436 121.300 -0.339 0.000 2.848 271 W HA 0.014 4.674 4.660 -0.000 0.000 0.241 271 W C 0.595 177.055 176.519 -0.100 0.000 1.289 271 W CA 0.221 57.403 57.345 -0.271 0.000 1.396 271 W CB -1.525 27.713 29.460 -0.369 0.000 1.138 271 W HN 0.237 nan 8.180 nan 0.000 0.677 272 W N -2.441 118.729 121.300 -0.217 0.000 1.262 272 W HA 0.607 5.267 4.660 -0.000 0.000 0.190 272 W C 1.299 177.719 176.519 -0.166 0.000 0.745 272 W CA -1.181 56.090 57.345 -0.124 0.000 0.841 272 W CB -1.133 28.282 29.460 -0.075 0.000 0.861 272 W HN -0.110 nan 8.180 nan 0.000 0.455 273 A N 1.619 124.547 122.820 0.179 0.000 2.019 273 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 273 A C 1.509 179.122 177.584 0.048 0.000 1.164 273 A CA 2.058 54.152 52.037 0.094 0.000 0.644 273 A CB -0.707 18.279 19.000 -0.024 0.000 0.805 273 A HN 0.521 nan 8.150 nan 0.000 0.449 274 N N -1.334 117.395 118.700 0.048 0.000 2.171 274 N HA 0.290 5.030 4.740 -0.000 0.000 0.212 274 N C -0.509 175.024 175.510 0.039 0.000 1.184 274 N CA -0.326 52.744 53.050 0.032 0.000 0.888 274 N CB 0.552 39.052 38.487 0.021 0.000 1.038 274 N HN 0.353 nan 8.380 nan 0.000 0.517 275 I N 3.813 124.420 120.570 0.063 0.000 2.742 275 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 275 I C -1.713 174.421 176.117 0.029 0.000 1.186 275 I CA -1.213 60.122 61.300 0.058 0.000 1.417 275 I CB 0.052 38.106 38.000 0.090 0.000 1.377 275 I HN -0.075 nan 8.210 nan 0.000 0.556 276 P HA 0.305 nan 4.420 nan 0.000 0.271 276 P C 0.051 177.354 177.300 0.005 0.000 1.218 276 P CA 0.272 63.379 63.100 0.011 0.000 0.780 276 P CB 1.229 32.937 31.700 0.012 0.000 0.901 277 G N -0.086 108.712 108.800 -0.003 0.000 2.479 277 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 277 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 277 G C -0.146 174.741 174.900 -0.022 0.000 1.295 277 G CA 0.219 45.314 45.100 -0.009 0.000 0.922 277 G HN 1.020 nan 8.290 nan 0.000 0.582 278 G N -1.071 107.714 108.800 -0.024 0.000 2.698 278 G HA2 0.071 4.031 3.960 -0.000 0.000 0.233 278 G HA3 0.071 4.031 3.960 -0.000 0.000 0.233 278 G C 1.027 175.906 174.900 -0.034 0.000 1.352 278 G CA 0.353 45.432 45.100 -0.036 0.000 0.879 278 G HN 1.582 nan 8.290 nan 0.000 0.567 279 I N 0.766 121.311 120.570 -0.042 0.000 2.202 279 I HA -0.053 4.117 4.170 -0.000 0.000 0.242 279 I C 2.001 178.099 176.117 -0.031 0.000 1.091 279 I CA 1.701 62.980 61.300 -0.035 0.000 1.368 279 I CB -0.960 37.016 38.000 -0.040 0.000 1.058 279 I HN 0.503 nan 8.210 nan 0.000 0.410 280 N N 1.085 119.760 118.700 -0.042 0.000 2.295 280 N HA 0.184 4.924 4.740 -0.000 0.000 0.221 280 N C 0.569 176.062 175.510 -0.029 0.000 1.129 280 N CA 0.133 53.163 53.050 -0.033 0.000 0.836 280 N CB 1.132 39.594 38.487 -0.041 0.000 1.040 280 N HN 0.291 nan 8.380 nan 0.000 0.494 281 G N 0.000 108.785 108.800 -0.025 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925