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 2wjf_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMIDIHSHIV FDVDDGPKSR EESKALLAES YRQGVRTIVS TSHRRKGMFE DATA SEQUENCE TPEEKIAENF LQVREIAKEV ASDLVIAYGA EIYYTPDVLD KLEKKRIPTL DATA SEQUENCE NDSRYALIEF SMNTPYRDIH SALSKILMLG ITPVIAHIER YDALENNEKR DATA SEQUENCE VRELIDMGCY TQVNSSHVLK PKLFGERYKF MKKRAQYFLE QDLVHVIASD DATA SEQUENCE MHNLDGRPPH MAEAYDLVTQ KYGEAKAQEL FIDNPRKIVM DQLI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 0 G C 0.000 174.855 174.900 -0.075 0.000 0.946 0 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 1 M N 0.557 120.102 119.600 -0.093 0.000 2.240 1 M HA 0.442 4.931 4.480 0.014 0.000 0.333 1 M C -0.006 176.306 176.300 0.020 0.000 1.110 1 M CA 0.471 55.773 55.300 0.003 0.000 1.173 1 M CB 1.048 33.667 32.600 0.032 0.000 1.458 1 M HN 0.142 nan 8.290 nan 0.000 0.458 2 I N 1.243 121.846 120.570 0.056 0.000 2.439 2 I HA 0.204 4.382 4.170 0.014 0.000 0.285 2 I C -0.869 175.265 176.117 0.028 0.000 1.021 2 I CA -0.558 60.759 61.300 0.027 0.000 1.091 2 I CB 1.731 39.735 38.000 0.007 0.000 1.242 2 I HN 0.495 nan 8.210 nan 0.000 0.439 3 D N 6.966 127.382 120.400 0.025 0.000 2.427 3 D HA 0.317 4.966 4.640 0.014 0.000 0.226 3 D C 0.587 176.890 176.300 0.005 0.000 1.076 3 D CA -0.445 53.570 54.000 0.026 0.000 0.849 3 D CB 1.188 42.013 40.800 0.041 0.000 1.052 3 D HN 0.558 nan 8.370 nan 0.000 0.515 4 I N 0.915 121.479 120.570 -0.011 0.000 3.875 4 I HA 0.324 4.502 4.170 0.014 0.000 0.329 4 I C -0.059 176.043 176.117 -0.025 0.000 1.295 4 I CA -0.182 61.092 61.300 -0.043 0.000 1.129 4 I CB -0.037 37.907 38.000 -0.092 0.000 1.008 4 I HN 0.270 nan 8.210 nan 0.000 0.413 5 H N 1.628 120.635 119.070 -0.105 0.000 3.078 5 H HA 0.573 5.137 4.556 0.013 0.000 0.319 5 H C -1.072 174.164 175.328 -0.153 0.000 0.995 5 H CA -0.430 55.535 56.048 -0.138 0.000 1.417 5 H CB 0.968 30.684 29.762 -0.076 0.000 1.598 5 H HN 0.363 nan 8.280 nan 0.000 0.515 6 S N 4.261 119.951 115.700 -0.017 0.000 2.537 6 S HA 0.275 4.753 4.470 0.014 0.000 0.270 6 S C -1.533 172.796 174.600 -0.450 0.000 1.142 6 S CA -1.012 57.105 58.200 -0.138 0.000 0.870 6 S CB 1.737 64.906 63.200 -0.053 0.000 1.112 6 S HN 0.712 nan 8.310 nan 0.000 0.466 7 H N 3.194 122.123 119.070 -0.236 0.000 2.632 7 H HA 0.416 4.981 4.556 0.015 0.000 0.258 7 H C 0.438 175.698 175.328 -0.114 0.000 1.278 7 H CA -0.325 55.558 56.048 -0.274 0.000 1.352 7 H CB 0.502 29.910 29.762 -0.590 0.000 1.418 7 H HN 0.758 nan 8.280 nan 0.000 0.513 8 I N -1.523 119.058 120.570 0.019 0.000 4.139 8 I HA 0.212 4.390 4.170 0.014 0.000 0.335 8 I C -0.060 176.119 176.117 0.103 0.000 1.327 8 I CA -0.151 61.192 61.300 0.072 0.000 1.112 8 I CB 0.722 38.765 38.000 0.072 0.000 1.058 8 I HN -0.064 nan 8.210 nan 0.000 0.396 9 V N 3.788 123.744 119.914 0.070 0.000 2.488 9 V HA 0.158 4.286 4.120 0.014 0.000 0.277 9 V C 0.118 176.209 176.094 -0.005 0.000 1.046 9 V CA -0.514 61.783 62.300 -0.005 0.000 0.986 9 V CB 0.183 31.991 31.823 -0.024 0.000 0.989 9 V HN 0.291 nan 8.190 nan 0.000 0.475 10 F N 2.063 122.056 119.950 0.071 0.000 2.471 10 F HA 0.508 5.043 4.527 0.014 0.000 0.353 10 F C 0.734 176.579 175.800 0.075 0.000 1.113 10 F CA -0.818 57.221 58.000 0.065 0.000 1.262 10 F CB -0.215 38.812 39.000 0.046 0.000 1.146 10 F HN 0.623 nan 8.300 nan 0.000 0.578 11 D N 1.132 121.668 120.400 0.226 0.000 2.746 11 D HA -0.176 4.473 4.640 0.014 0.000 0.236 11 D C 0.281 176.636 176.300 0.091 0.000 1.129 11 D CA 1.381 55.486 54.000 0.176 0.000 0.691 11 D CB -0.870 40.085 40.800 0.259 0.000 1.077 11 D HN 0.736 nan 8.370 nan 0.000 0.432 12 V N -3.802 116.160 119.914 0.079 0.000 3.368 12 V HA 0.385 4.513 4.120 0.014 0.000 0.255 12 V C 0.636 176.815 176.094 0.142 0.000 1.466 12 V CA 0.872 63.220 62.300 0.080 0.000 1.095 12 V CB 0.561 32.398 31.823 0.024 0.000 0.899 12 V HN 0.286 nan 8.190 nan 0.000 0.440 13 D N 0.629 121.111 120.400 0.137 0.000 3.561 13 D HA 0.174 4.822 4.640 0.014 0.000 0.302 13 D C 0.041 176.452 176.300 0.186 0.000 1.417 13 D CA 0.562 54.647 54.000 0.142 0.000 0.994 13 D CB -0.528 40.177 40.800 -0.158 0.000 1.358 13 D HN 0.136 nan 8.370 nan 0.000 0.626 14 D N -0.456 120.010 120.400 0.111 0.000 2.325 14 D HA 0.234 4.883 4.640 0.014 0.000 0.234 14 D C 1.050 177.477 176.300 0.211 0.000 1.122 14 D CA -0.179 53.951 54.000 0.217 0.000 0.850 14 D CB -0.311 40.642 40.800 0.256 0.000 0.921 14 D HN 0.425 nan 8.370 nan 0.000 0.513 15 G N 0.480 109.377 108.800 0.162 0.000 2.666 15 G HA2 0.376 4.344 3.960 0.014 0.000 0.207 15 G HA3 0.376 4.344 3.960 0.014 0.000 0.207 15 G C -2.363 172.633 174.900 0.160 0.000 1.481 15 G CA -1.118 44.080 45.100 0.163 0.000 1.071 15 G HN 0.056 nan 8.290 nan 0.000 0.572 16 P HA 0.162 nan 4.420 nan 0.000 0.266 16 P C 0.041 177.454 177.300 0.189 0.000 1.193 16 P CA 0.326 63.525 63.100 0.165 0.000 0.770 16 P CB 0.754 32.568 31.700 0.191 0.000 0.836 17 K N 0.189 120.683 120.400 0.156 0.000 2.334 17 K HA 0.118 4.446 4.320 0.014 0.000 0.195 17 K C 0.682 177.374 176.600 0.154 0.000 1.045 17 K CA 0.471 56.849 56.287 0.152 0.000 1.004 17 K CB 0.229 32.792 32.500 0.104 0.000 0.837 17 K HN 0.566 nan 8.250 nan 0.000 0.510 18 S N -0.875 114.887 115.700 0.103 0.000 2.618 18 S HA 0.376 4.854 4.470 0.014 0.000 0.277 18 S C 0.341 174.824 174.600 -0.194 0.000 1.138 18 S CA -1.042 57.123 58.200 -0.057 0.000 0.844 18 S CB 2.194 65.356 63.200 -0.063 0.000 1.127 18 S HN -0.005 nan 8.310 nan 0.000 0.474 19 R N 0.659 120.813 120.500 -0.576 0.000 2.103 19 R HA -0.134 4.215 4.340 0.014 0.000 0.242 19 R C 1.630 177.814 176.300 -0.194 0.000 1.142 19 R CA 2.137 57.903 56.100 -0.558 0.000 0.960 19 R CB -0.515 29.424 30.300 -0.601 0.000 0.858 19 R HN 0.719 nan 8.270 nan 0.000 0.439 20 E N 0.587 120.698 120.200 -0.148 0.000 2.085 20 E HA -0.185 4.174 4.350 0.014 0.000 0.194 20 E C 1.803 178.386 176.600 -0.029 0.000 0.994 20 E CA 1.352 57.708 56.400 -0.073 0.000 0.801 20 E CB -0.019 29.645 29.700 -0.060 0.000 0.743 20 E HN 0.399 nan 8.360 nan 0.000 0.453 21 E N -0.070 120.125 120.200 -0.008 0.000 2.106 21 E HA -0.100 4.258 4.350 0.014 0.000 0.192 21 E C 2.106 178.739 176.600 0.056 0.000 0.984 21 E CA 0.980 57.399 56.400 0.033 0.000 0.806 21 E CB -0.017 29.717 29.700 0.057 0.000 0.750 21 E HN 0.080 nan 8.360 nan 0.000 0.458 22 S N 1.025 116.772 115.700 0.078 0.000 2.356 22 S HA -0.189 4.289 4.470 0.014 0.000 0.223 22 S C 1.892 176.529 174.600 0.060 0.000 1.032 22 S CA 1.181 59.449 58.200 0.113 0.000 1.005 22 S CB -0.138 63.195 63.200 0.220 0.000 0.867 22 S HN 0.178 nan 8.310 nan 0.000 0.449 23 K N 1.236 121.650 120.400 0.024 0.000 2.032 23 K HA -0.103 4.225 4.320 0.014 0.000 0.209 23 K C 2.206 178.810 176.600 0.007 0.000 1.048 23 K CA 1.278 57.566 56.287 0.002 0.000 0.927 23 K CB -0.354 32.131 32.500 -0.024 0.000 0.712 23 K HN 0.303 nan 8.250 nan 0.000 0.441 24 A N 0.998 123.824 122.820 0.010 0.000 1.933 24 A HA -0.145 4.183 4.320 0.014 0.000 0.218 24 A C 2.012 179.611 177.584 0.025 0.000 1.175 24 A CA 1.242 53.287 52.037 0.013 0.000 0.628 24 A CB -0.537 18.470 19.000 0.012 0.000 0.814 24 A HN 0.373 nan 8.150 nan 0.000 0.444 25 L N -0.155 121.090 121.223 0.036 0.000 2.056 25 L HA -0.055 4.294 4.340 0.014 0.000 0.207 25 L C 2.286 179.184 176.870 0.047 0.000 1.078 25 L CA 1.498 56.364 54.840 0.043 0.000 0.749 25 L CB -0.502 41.592 42.059 0.058 0.000 0.901 25 L HN 0.407 nan 8.230 nan 0.000 0.433 26 L N -0.772 120.480 121.223 0.048 0.000 2.042 26 L HA -0.218 4.130 4.340 0.014 0.000 0.210 26 L C 2.643 179.556 176.870 0.071 0.000 1.076 26 L CA 1.289 56.163 54.840 0.056 0.000 0.749 26 L CB -1.027 41.053 42.059 0.036 0.000 0.893 26 L HN 0.377 nan 8.230 nan 0.000 0.432 27 A N -0.019 122.827 122.820 0.043 0.000 1.898 27 A HA -0.242 4.086 4.320 0.014 0.000 0.216 27 A C 2.193 179.827 177.584 0.083 0.000 1.181 27 A CA 1.818 53.883 52.037 0.046 0.000 0.620 27 A CB -0.431 18.574 19.000 0.009 0.000 0.819 27 A HN 0.397 nan 8.150 nan 0.000 0.442 28 E N 0.186 120.418 120.200 0.054 0.000 2.077 28 E HA -0.140 4.218 4.350 0.014 0.000 0.193 28 E C 2.176 178.806 176.600 0.049 0.000 0.989 28 E CA 1.595 58.020 56.400 0.042 0.000 0.800 28 E CB -0.481 29.228 29.700 0.015 0.000 0.746 28 E HN 0.451 nan 8.360 nan 0.000 0.452 29 S N -1.301 114.435 115.700 0.060 0.000 2.359 29 S HA -0.223 4.256 4.470 0.014 0.000 0.224 29 S C 1.980 176.621 174.600 0.069 0.000 1.035 29 S CA 1.390 59.624 58.200 0.057 0.000 1.018 29 S CB -0.676 62.564 63.200 0.065 0.000 0.876 29 S HN 0.571 nan 8.310 nan 0.000 0.448 30 Y N 1.941 122.237 120.300 -0.007 0.000 2.242 30 Y HA 0.020 4.579 4.550 0.015 0.000 0.291 30 Y C 2.570 178.458 175.900 -0.019 0.000 1.137 30 Y CA 1.846 59.939 58.100 -0.012 0.000 1.181 30 Y CB -0.230 38.224 38.460 -0.011 0.000 0.989 30 Y HN 0.185 nan 8.280 nan 0.000 0.527 31 R N 0.238 120.834 120.500 0.161 0.000 2.120 31 R HA -0.189 4.160 4.340 0.014 0.000 0.234 31 R C 1.863 178.153 176.300 -0.017 0.000 1.123 31 R CA 1.890 58.040 56.100 0.083 0.000 0.975 31 R CB -0.174 30.168 30.300 0.070 0.000 0.866 31 R HN 0.499 nan 8.270 nan 0.000 0.446 32 Q N -1.353 118.427 119.800 -0.033 0.000 2.435 32 Q HA 0.044 4.393 4.340 0.014 0.000 0.207 32 Q C 0.732 176.654 176.000 -0.129 0.000 0.956 32 Q CA 0.740 56.506 55.803 -0.061 0.000 0.917 32 Q CB 0.700 29.420 28.738 -0.029 0.000 0.997 32 Q HN 0.667 nan 8.270 nan 0.000 0.497 33 G N -0.002 108.680 108.800 -0.197 0.000 2.175 33 G HA2 -0.192 3.776 3.960 0.014 0.000 0.182 33 G HA3 -0.192 3.776 3.960 0.014 0.000 0.182 33 G C 0.007 174.747 174.900 -0.267 0.000 1.003 33 G CA -0.259 44.674 45.100 -0.277 0.000 0.666 33 G HN 0.154 nan 8.290 nan 0.000 0.506 34 V N 1.587 121.382 119.914 -0.198 0.000 2.530 34 V HA 0.507 4.635 4.120 0.014 0.000 0.282 34 V C 1.328 177.331 176.094 -0.152 0.000 1.048 34 V CA -0.076 62.156 62.300 -0.114 0.000 0.997 34 V CB 1.454 33.266 31.823 -0.019 0.000 0.987 34 V HN 0.301 nan 8.190 nan 0.000 0.477 35 R N 1.679 122.126 120.500 -0.088 0.000 2.453 35 R HA 0.226 4.574 4.340 0.014 0.000 0.233 35 R C 0.127 176.451 176.300 0.040 0.000 0.895 35 R CA 0.163 56.241 56.100 -0.038 0.000 1.028 35 R CB 0.971 31.227 30.300 -0.072 0.000 1.255 35 R HN 0.646 nan 8.270 nan 0.000 0.571 36 T N 1.562 116.132 114.554 0.027 0.000 2.848 36 T HA 0.614 4.973 4.350 0.014 0.000 0.285 36 T C -0.340 174.386 174.700 0.044 0.000 0.995 36 T CA -0.323 61.802 62.100 0.042 0.000 0.970 36 T CB 2.067 70.951 68.868 0.027 0.000 0.976 36 T HN -0.105 nan 8.240 nan 0.000 0.441 37 I N 2.628 123.234 120.570 0.060 0.000 2.436 37 I HA 0.419 4.597 4.170 0.014 0.000 0.289 37 I C -0.458 175.699 176.117 0.067 0.000 1.010 37 I CA -1.079 60.255 61.300 0.057 0.000 1.098 37 I CB 2.072 40.112 38.000 0.067 0.000 1.266 37 I HN 0.281 nan 8.210 nan 0.000 0.434 38 V N 4.833 124.763 119.914 0.026 0.000 2.385 38 V HA 0.172 4.300 4.120 0.014 0.000 0.269 38 V C 0.595 176.673 176.094 -0.027 0.000 1.043 38 V CA -0.427 61.875 62.300 0.002 0.000 0.906 38 V CB 1.274 33.061 31.823 -0.060 0.000 0.995 38 V HN 0.820 nan 8.190 nan 0.000 0.467 39 S N 4.362 120.079 115.700 0.028 0.000 2.498 39 S HA 0.197 4.675 4.470 0.014 0.000 0.281 39 S C 0.576 175.027 174.600 -0.248 0.000 1.265 39 S CA 0.124 58.306 58.200 -0.030 0.000 1.071 39 S CB 0.146 63.468 63.200 0.203 0.000 0.894 39 S HN 1.053 nan 8.310 nan 0.000 0.491 40 T N 2.134 116.479 114.554 -0.348 0.000 3.504 40 T HA 0.411 4.769 4.350 0.014 0.000 0.286 40 T C -0.156 174.176 174.700 -0.613 0.000 1.530 40 T CA -0.725 61.093 62.100 -0.471 0.000 1.652 40 T CB 0.025 68.596 68.868 -0.495 0.000 0.895 40 T HN 0.397 nan 8.240 nan 0.000 0.674 41 S N 2.618 118.068 115.700 -0.417 0.000 2.585 41 S HA 0.204 4.682 4.470 0.014 0.000 0.273 41 S C 0.414 174.894 174.600 -0.200 0.000 1.339 41 S CA -0.549 57.482 58.200 -0.283 0.000 1.028 41 S CB 0.080 63.219 63.200 -0.102 0.000 0.906 41 S HN 0.605 nan 8.310 nan 0.000 0.528 42 H N 1.988 121.028 119.070 -0.050 0.000 2.964 42 H HA 0.136 4.701 4.556 0.015 0.000 0.328 42 H C 0.034 175.380 175.328 0.031 0.000 1.030 42 H CA 0.530 56.545 56.048 -0.055 0.000 1.445 42 H CB 0.306 29.806 29.762 -0.438 0.000 1.449 42 H HN 0.268 nan 8.280 nan 0.000 0.581 43 R N 2.574 123.199 120.500 0.208 0.000 2.371 43 R HA 0.305 4.654 4.340 0.014 0.000 0.312 43 R C -0.128 176.316 176.300 0.240 0.000 0.980 43 R CA -0.424 55.782 56.100 0.177 0.000 0.867 43 R CB 1.172 31.513 30.300 0.067 0.000 1.163 43 R HN 0.554 nan 8.270 nan 0.000 0.492 44 R N 2.182 122.833 120.500 0.251 0.000 2.531 44 R HA 0.217 4.565 4.340 0.014 0.000 0.293 44 R C -0.995 175.334 176.300 0.050 0.000 1.124 44 R CA -0.722 55.486 56.100 0.181 0.000 0.945 44 R CB 0.938 31.330 30.300 0.153 0.000 1.195 44 R HN 0.420 nan 8.270 nan 0.000 0.433 45 K N 2.509 122.936 120.400 0.044 0.000 2.472 45 K HA 0.095 4.423 4.320 0.014 0.000 0.280 45 K C 0.649 177.208 176.600 -0.069 0.000 1.028 45 K CA 1.819 58.105 56.287 -0.002 0.000 1.045 45 K CB 0.343 32.851 32.500 0.013 0.000 0.902 45 K HN 0.849 nan 8.250 nan 0.000 0.478 46 G N 3.378 112.129 108.800 -0.082 0.000 2.175 46 G HA2 -0.284 3.684 3.960 0.014 0.000 0.244 46 G HA3 -0.284 3.684 3.960 0.014 0.000 0.244 46 G C 0.371 175.150 174.900 -0.202 0.000 0.982 46 G CA 0.477 45.506 45.100 -0.119 0.000 0.641 46 G HN 0.675 nan 8.290 nan 0.000 0.527 47 M N -2.029 117.411 119.600 -0.266 0.000 1.778 47 M HA 0.515 5.003 4.480 0.014 0.000 0.187 47 M C -0.908 174.982 176.300 -0.682 0.000 1.383 47 M CA 0.345 55.325 55.300 -0.534 0.000 0.883 47 M CB 1.023 33.212 32.600 -0.685 0.000 1.599 47 M HN 0.072 nan 8.290 nan 0.000 0.592 48 F N 1.722 121.639 119.950 -0.055 0.000 2.552 48 F HA 0.371 4.907 4.527 0.015 0.000 0.369 48 F C -0.098 175.718 175.800 0.027 0.000 1.112 48 F CA -0.412 57.593 58.000 0.007 0.000 1.129 48 F CB 0.978 40.012 39.000 0.057 0.000 1.360 48 F HN 0.078 nan 8.300 nan 0.000 0.473 49 E N 1.347 121.639 120.200 0.152 0.000 2.995 49 E HA 0.100 4.458 4.350 0.014 0.000 0.203 49 E C -0.275 176.379 176.600 0.090 0.000 0.980 49 E CA -0.212 56.246 56.400 0.096 0.000 1.172 49 E CB 0.826 30.551 29.700 0.040 0.000 1.088 49 E HN 0.367 nan 8.360 nan 0.000 0.463 50 T N 3.520 118.146 114.554 0.121 0.000 2.871 50 T HA 0.062 4.420 4.350 0.014 0.000 0.296 50 T C -2.206 172.536 174.700 0.070 0.000 0.998 50 T CA -0.766 61.390 62.100 0.093 0.000 1.162 50 T CB 0.229 69.159 68.868 0.103 0.000 0.947 50 T HN 0.002 nan 8.240 nan 0.000 0.536 51 P HA 0.059 nan 4.420 nan 0.000 0.265 51 P C 1.080 178.407 177.300 0.045 0.000 1.187 51 P CA -0.200 62.925 63.100 0.042 0.000 0.766 51 P CB 0.558 32.278 31.700 0.034 0.000 0.820 52 E N 2.115 122.341 120.200 0.044 0.000 2.097 52 E HA -0.263 4.095 4.350 0.014 0.000 0.196 52 E C 1.620 178.252 176.600 0.053 0.000 1.000 52 E CA 1.556 57.990 56.400 0.056 0.000 0.804 52 E CB -0.221 29.509 29.700 0.050 0.000 0.740 52 E HN 0.650 nan 8.360 nan 0.000 0.454 53 E N 0.832 121.052 120.200 0.034 0.000 2.110 53 E HA -0.204 4.154 4.350 0.014 0.000 0.193 53 E C 2.113 178.724 176.600 0.018 0.000 0.988 53 E CA 1.348 57.761 56.400 0.021 0.000 0.804 53 E CB 0.047 29.757 29.700 0.017 0.000 0.745 53 E HN 0.087 nan 8.360 nan 0.000 0.458 54 K N 0.399 120.813 120.400 0.023 0.000 2.062 54 K HA -0.102 4.226 4.320 0.014 0.000 0.205 54 K C 2.102 178.702 176.600 0.001 0.000 1.051 54 K CA 1.224 57.519 56.287 0.014 0.000 0.941 54 K CB -0.078 32.435 32.500 0.022 0.000 0.719 54 K HN 0.154 nan 8.250 nan 0.000 0.440 55 I N 1.269 121.857 120.570 0.030 0.000 2.179 55 I HA -0.263 3.915 4.170 0.014 0.000 0.242 55 I C 2.550 178.719 176.117 0.086 0.000 1.088 55 I CA 1.280 62.611 61.300 0.053 0.000 1.357 55 I CB -0.488 37.566 38.000 0.090 0.000 1.051 55 I HN 0.257 nan 8.210 nan 0.000 0.409 56 A N 0.327 123.183 122.820 0.059 0.000 1.902 56 A HA -0.267 4.062 4.320 0.014 0.000 0.217 56 A C 2.337 179.916 177.584 -0.009 0.000 1.181 56 A CA 1.976 53.978 52.037 -0.059 0.000 0.623 56 A CB -0.644 18.281 19.000 -0.124 0.000 0.818 56 A HN 0.516 nan 8.150 nan 0.000 0.443 57 E N 0.057 120.251 120.200 -0.011 0.000 2.051 57 E HA -0.199 4.159 4.350 0.014 0.000 0.192 57 E C 1.830 178.408 176.600 -0.036 0.000 0.991 57 E CA 1.410 57.802 56.400 -0.013 0.000 0.799 57 E CB -0.255 29.444 29.700 -0.002 0.000 0.748 57 E HN 0.789 nan 8.360 nan 0.000 0.449 58 N N -0.514 118.117 118.700 -0.116 0.000 2.244 58 N HA -0.138 4.611 4.740 0.014 0.000 0.183 58 N C 1.770 177.131 175.510 -0.249 0.000 1.016 58 N CA 0.737 53.571 53.050 -0.360 0.000 0.866 58 N CB -0.200 37.803 38.487 -0.807 0.000 0.980 58 N HN 0.157 nan 8.380 nan 0.000 0.430 59 F N 2.177 122.006 119.950 -0.202 0.000 2.126 59 F HA -0.103 4.431 4.527 0.013 0.000 0.299 59 F C 1.868 177.617 175.800 -0.085 0.000 1.096 59 F CA 1.165 59.099 58.000 -0.110 0.000 1.255 59 F CB -0.309 38.659 39.000 -0.054 0.000 0.997 59 F HN -0.070 nan 8.300 nan 0.000 0.479 60 L N 0.022 121.133 121.223 -0.186 0.000 2.083 60 L HA -0.238 4.110 4.340 0.014 0.000 0.209 60 L C 2.540 179.282 176.870 -0.213 0.000 1.083 60 L CA 1.478 56.165 54.840 -0.257 0.000 0.752 60 L CB -0.781 41.232 42.059 -0.076 0.000 0.899 60 L HN 0.275 nan 8.230 nan 0.000 0.433 61 Q N -0.843 118.904 119.800 -0.089 0.000 2.119 61 Q HA -0.149 4.199 4.340 0.014 0.000 0.201 61 Q C 2.345 178.362 176.000 0.029 0.000 0.972 61 Q CA 1.170 56.992 55.803 0.031 0.000 0.847 61 Q CB -0.038 28.835 28.738 0.226 0.000 0.903 61 Q HN 0.361 nan 8.270 nan 0.000 0.433 62 V N 1.012 120.911 119.914 -0.025 0.000 2.427 62 V HA -0.252 3.876 4.120 0.014 0.000 0.248 62 V C 2.331 178.321 176.094 -0.173 0.000 1.051 62 V CA 1.827 64.109 62.300 -0.029 0.000 1.048 62 V CB -0.548 31.256 31.823 -0.031 0.000 0.666 62 V HN 0.324 nan 8.190 nan 0.000 0.456 63 R N 0.105 120.377 120.500 -0.380 0.000 2.081 63 R HA -0.169 4.179 4.340 0.014 0.000 0.235 63 R C 2.255 178.452 176.300 -0.172 0.000 1.131 63 R CA 1.578 57.473 56.100 -0.341 0.000 0.960 63 R CB -0.157 29.843 30.300 -0.501 0.000 0.856 63 R HN 0.424 nan 8.270 nan 0.000 0.436 64 E N 0.807 120.923 120.200 -0.140 0.000 2.077 64 E HA -0.188 4.170 4.350 0.014 0.000 0.193 64 E C 2.042 178.604 176.600 -0.064 0.000 0.989 64 E CA 1.210 57.561 56.400 -0.082 0.000 0.800 64 E CB -0.239 29.426 29.700 -0.059 0.000 0.746 64 E HN 0.475 nan 8.360 nan 0.000 0.452 65 I N 1.021 121.559 120.570 -0.053 0.000 2.286 65 I HA -0.242 3.936 4.170 0.014 0.000 0.248 65 I C 2.329 178.414 176.117 -0.052 0.000 1.115 65 I CA 0.946 62.221 61.300 -0.042 0.000 1.392 65 I CB -0.246 37.744 38.000 -0.017 0.000 1.065 65 I HN -0.007 nan 8.210 nan 0.000 0.418 66 A N 0.722 123.506 122.820 -0.059 0.000 2.024 66 A HA -0.246 4.082 4.320 0.014 0.000 0.220 66 A C 2.219 179.758 177.584 -0.075 0.000 1.164 66 A CA 1.617 53.619 52.037 -0.058 0.000 0.643 66 A CB -0.466 18.505 19.000 -0.048 0.000 0.806 66 A HN 0.367 nan 8.150 nan 0.000 0.451 67 K N -0.215 120.144 120.400 -0.069 0.000 2.280 67 K HA -0.131 4.198 4.320 0.014 0.000 0.202 67 K C 1.554 178.106 176.600 -0.081 0.000 1.047 67 K CA 1.442 57.688 56.287 -0.069 0.000 0.942 67 K CB -0.107 32.360 32.500 -0.055 0.000 0.739 67 K HN 0.648 nan 8.250 nan 0.000 0.457 68 E N 0.165 120.318 120.200 -0.078 0.000 2.358 68 E HA -0.072 4.286 4.350 0.014 0.000 0.195 68 E C 1.610 178.145 176.600 -0.108 0.000 1.010 68 E CA 0.405 56.757 56.400 -0.080 0.000 0.856 68 E CB 0.319 29.980 29.700 -0.065 0.000 0.795 68 E HN 0.052 nan 8.360 nan 0.000 0.504 69 V N 0.688 120.519 119.914 -0.137 0.000 2.341 69 V HA 0.143 4.272 4.120 0.014 0.000 0.240 69 V C 0.705 176.589 176.094 -0.350 0.000 1.035 69 V CA 1.098 63.272 62.300 -0.209 0.000 1.033 69 V CB 0.292 32.005 31.823 -0.183 0.000 0.678 69 V HN 0.224 nan 8.190 nan 0.000 0.464 70 A N -0.623 121.991 122.820 -0.344 0.000 2.566 70 A HA 0.537 4.865 4.320 0.014 0.000 0.297 70 A C 0.677 178.167 177.584 -0.156 0.000 1.059 70 A CA 0.324 52.144 52.037 -0.363 0.000 0.691 70 A CB 1.244 19.756 19.000 -0.814 0.000 1.282 70 A HN 0.275 nan 8.150 nan 0.000 0.401 71 S N 0.448 116.095 115.700 -0.089 0.000 2.447 71 S HA -0.114 4.364 4.470 0.014 0.000 0.233 71 S C 0.711 175.313 174.600 0.003 0.000 1.006 71 S CA 1.614 59.792 58.200 -0.037 0.000 0.957 71 S CB -0.239 62.947 63.200 -0.024 0.000 0.773 71 S HN 0.844 nan 8.310 nan 0.000 0.507 72 D N 0.402 120.827 120.400 0.042 0.000 2.402 72 D HA 0.171 4.819 4.640 0.014 0.000 0.216 72 D C 0.158 176.548 176.300 0.151 0.000 1.128 72 D CA -0.573 53.482 54.000 0.092 0.000 0.833 72 D CB -0.312 40.553 40.800 0.107 0.000 0.971 72 D HN 0.383 nan 8.370 nan 0.000 0.503 73 L N 1.511 122.819 121.223 0.141 0.000 2.315 73 L HA 0.303 4.651 4.340 0.014 0.000 0.283 73 L C -0.831 176.090 176.870 0.085 0.000 1.089 73 L CA -0.592 54.350 54.840 0.170 0.000 0.833 73 L CB 1.283 43.426 42.059 0.141 0.000 1.170 73 L HN -0.177 nan 8.230 nan 0.000 0.442 74 V N 7.011 126.975 119.914 0.084 0.000 2.394 74 V HA 0.404 4.532 4.120 0.014 0.000 0.282 74 V C 0.089 176.227 176.094 0.073 0.000 1.031 74 V CA -0.533 61.804 62.300 0.063 0.000 0.881 74 V CB 1.443 33.300 31.823 0.056 0.000 0.982 74 V HN 0.503 nan 8.190 nan 0.000 0.451 75 I N 4.905 125.519 120.570 0.074 0.000 2.359 75 I HA 0.602 4.781 4.170 0.014 0.000 0.284 75 I C 0.436 176.703 176.117 0.251 0.000 1.018 75 I CA -0.241 61.131 61.300 0.119 0.000 1.173 75 I CB 1.154 39.158 38.000 0.006 0.000 1.326 75 I HN 0.658 nan 8.210 nan 0.000 0.462 76 A N 6.368 129.349 122.820 0.268 0.000 2.311 76 A HA 0.627 4.956 4.320 0.014 0.000 0.334 76 A C -1.162 176.578 177.584 0.259 0.000 1.139 76 A CA -0.406 51.792 52.037 0.270 0.000 0.830 76 A CB 1.159 20.227 19.000 0.113 0.000 1.234 76 A HN 0.526 nan 8.150 nan 0.000 0.483 77 Y N 0.129 120.333 120.300 -0.160 0.000 2.354 77 Y HA 0.579 5.137 4.550 0.013 0.000 0.322 77 Y C 0.663 176.352 175.900 -0.353 0.000 1.253 77 Y CA 0.145 57.858 58.100 -0.644 0.000 1.272 77 Y CB 1.373 39.368 38.460 -0.775 0.000 1.255 77 Y HN 1.100 nan 8.280 nan 0.000 0.500 78 G N 0.724 108.972 108.800 -0.921 0.000 2.340 78 G HA2 0.648 4.617 3.960 0.014 0.000 0.299 78 G HA3 0.648 4.617 3.960 0.014 0.000 0.299 78 G C -2.305 172.158 174.900 -0.728 0.000 1.291 78 G CA -0.292 44.412 45.100 -0.659 0.000 0.841 78 G HN 1.056 nan 8.290 nan 0.000 0.500 79 A N -0.574 121.961 122.820 -0.476 0.000 2.547 79 A HA 0.781 5.109 4.320 0.014 0.000 0.297 79 A C -0.954 176.441 177.584 -0.315 0.000 1.056 79 A CA -0.344 51.462 52.037 -0.385 0.000 0.688 79 A CB 1.916 20.727 19.000 -0.314 0.000 1.282 79 A HN 0.843 nan 8.150 nan 0.000 0.400 80 E N 2.324 122.346 120.200 -0.296 0.000 2.046 80 E HA 0.503 4.861 4.350 0.014 0.000 0.279 80 E C -1.157 175.411 176.600 -0.054 0.000 0.989 80 E CA -0.323 55.932 56.400 -0.241 0.000 0.798 80 E CB 0.377 29.891 29.700 -0.309 0.000 1.086 80 E HN 0.525 nan 8.360 nan 0.000 0.399 81 I N 5.672 126.204 120.570 -0.064 0.000 2.291 81 I HA 0.119 4.298 4.170 0.014 0.000 0.290 81 I C -0.327 175.802 176.117 0.019 0.000 1.050 81 I CA -0.852 60.444 61.300 -0.006 0.000 1.245 81 I CB 0.292 38.258 38.000 -0.056 0.000 1.405 81 I HN 0.568 nan 8.210 nan 0.000 0.478 82 Y N 7.371 127.683 120.300 0.021 0.000 2.442 82 Y HA 0.034 4.592 4.550 0.014 0.000 0.330 82 Y C -0.290 175.578 175.900 -0.054 0.000 1.129 82 Y CA -0.143 57.961 58.100 0.008 0.000 1.365 82 Y CB 0.357 38.880 38.460 0.104 0.000 1.233 82 Y HN 0.458 nan 8.280 nan 0.000 0.529 83 Y N 7.026 126.862 120.300 -0.774 0.000 2.531 83 Y HA 0.291 4.849 4.550 0.014 0.000 0.347 83 Y C -0.076 175.705 175.900 -0.199 0.000 1.024 83 Y CA -0.031 57.788 58.100 -0.468 0.000 1.306 83 Y CB 0.077 38.203 38.460 -0.556 0.000 1.149 83 Y HN 0.728 nan 8.280 nan 0.000 0.527 84 T N 3.523 117.687 114.554 -0.651 0.000 2.916 84 T HA 0.367 4.725 4.350 0.014 0.000 0.292 84 T C -2.294 171.925 174.700 -0.801 0.000 1.064 84 T CA -2.316 59.492 62.100 -0.486 0.000 1.011 84 T CB 1.911 70.718 68.868 -0.103 0.000 1.152 84 T HN 0.231 nan 8.240 nan 0.000 0.510 85 P HA -0.097 nan 4.420 nan 0.000 0.219 85 P C 1.309 178.486 177.300 -0.206 0.000 1.146 85 P CA 0.997 63.925 63.100 -0.286 0.000 0.808 85 P CB -0.029 31.625 31.700 -0.076 0.000 0.779 86 D N -0.119 120.177 120.400 -0.173 0.000 2.264 86 D HA -0.116 4.533 4.640 0.014 0.000 0.208 86 D C 1.690 177.926 176.300 -0.107 0.000 0.966 86 D CA 1.274 55.211 54.000 -0.104 0.000 0.864 86 D CB -0.848 39.910 40.800 -0.070 0.000 0.933 86 D HN 0.199 nan 8.370 nan 0.000 0.499 87 V N -1.009 118.799 119.914 -0.175 0.000 2.913 87 V HA -0.132 3.996 4.120 0.014 0.000 0.260 87 V C 2.464 178.527 176.094 -0.052 0.000 1.098 87 V CA 0.645 62.877 62.300 -0.115 0.000 1.121 87 V CB -0.950 30.793 31.823 -0.134 0.000 0.714 87 V HN 0.091 nan 8.190 nan 0.000 0.487 88 L N 0.166 121.367 121.223 -0.038 0.000 2.005 88 L HA -0.092 4.256 4.340 0.014 0.000 0.207 88 L C 2.545 179.414 176.870 -0.001 0.000 1.072 88 L CA 2.143 56.994 54.840 0.019 0.000 0.744 88 L CB -0.776 41.313 42.059 0.050 0.000 0.895 88 L HN 0.279 nan 8.230 nan 0.000 0.433 89 D N 0.016 120.408 120.400 -0.012 0.000 2.144 89 D HA -0.149 4.500 4.640 0.014 0.000 0.199 89 D C 2.211 178.502 176.300 -0.014 0.000 0.984 89 D CA 1.034 55.027 54.000 -0.012 0.000 0.834 89 D CB 0.004 40.797 40.800 -0.013 0.000 0.955 89 D HN 0.194 nan 8.370 nan 0.000 0.465 90 K N -0.025 120.362 120.400 -0.020 0.000 2.057 90 K HA -0.071 4.258 4.320 0.014 0.000 0.207 90 K C 2.200 178.788 176.600 -0.020 0.000 1.049 90 K CA 0.657 56.932 56.287 -0.020 0.000 0.931 90 K CB -0.143 32.342 32.500 -0.025 0.000 0.714 90 K HN 0.150 nan 8.250 nan 0.000 0.440 91 L N 0.697 121.908 121.223 -0.020 0.000 2.027 91 L HA -0.197 4.151 4.340 0.014 0.000 0.206 91 L C 2.590 179.449 176.870 -0.019 0.000 1.074 91 L CA 1.199 56.026 54.840 -0.022 0.000 0.745 91 L CB -0.309 41.739 42.059 -0.018 0.000 0.898 91 L HN 0.185 nan 8.230 nan 0.000 0.433 92 E N 0.891 121.083 120.200 -0.014 0.000 2.085 92 E HA -0.243 4.115 4.350 0.014 0.000 0.194 92 E C 1.788 178.380 176.600 -0.013 0.000 0.994 92 E CA 1.595 57.987 56.400 -0.013 0.000 0.801 92 E CB 0.020 29.715 29.700 -0.009 0.000 0.743 92 E HN 0.275 nan 8.360 nan 0.000 0.453 93 K N 0.108 120.501 120.400 -0.012 0.000 2.444 93 K HA 0.100 4.428 4.320 0.014 0.000 0.193 93 K C -0.222 176.373 176.600 -0.009 0.000 1.024 93 K CA 0.184 56.466 56.287 -0.009 0.000 1.077 93 K CB 0.249 32.744 32.500 -0.008 0.000 0.833 93 K HN 0.017 nan 8.250 nan 0.000 0.517 94 K N 0.475 120.868 120.400 -0.013 0.000 3.096 94 K HA -0.239 4.089 4.320 0.014 0.000 0.266 94 K C 0.253 176.850 176.600 -0.006 0.000 1.043 94 K CA 0.502 56.782 56.287 -0.012 0.000 0.758 94 K CB -1.021 31.474 32.500 -0.008 0.000 1.260 94 K HN 0.298 nan 8.250 nan 0.000 0.481 95 R N -0.059 120.436 120.500 -0.008 0.000 2.282 95 R HA 0.086 4.434 4.340 0.014 0.000 0.195 95 R C 0.625 176.922 176.300 -0.005 0.000 0.909 95 R CA 0.471 56.570 56.100 -0.002 0.000 1.039 95 R CB 0.133 30.431 30.300 -0.003 0.000 1.015 95 R HN 0.195 nan 8.270 nan 0.000 0.513 96 I N -1.089 119.467 120.570 -0.023 0.000 2.530 96 I HA 0.469 4.647 4.170 0.014 0.000 0.297 96 I C -2.748 173.321 176.117 -0.079 0.000 1.011 96 I CA -3.843 57.428 61.300 -0.048 0.000 1.107 96 I CB 0.677 38.644 38.000 -0.055 0.000 1.285 96 I HN -0.288 nan 8.210 nan 0.000 0.436 97 P HA 0.290 nan 4.420 nan 0.000 0.271 97 P C -0.189 176.996 177.300 -0.191 0.000 1.216 97 P CA -0.264 62.715 63.100 -0.201 0.000 0.776 97 P CB 0.474 31.866 31.700 -0.515 0.000 0.881 98 T N -0.244 114.229 114.554 -0.135 0.000 2.852 98 T HA 0.453 4.811 4.350 0.014 0.000 0.281 98 T C 0.297 174.915 174.700 -0.137 0.000 0.993 98 T CA -0.918 61.115 62.100 -0.112 0.000 0.933 98 T CB 0.199 69.033 68.868 -0.057 0.000 1.187 98 T HN 0.129 nan 8.240 nan 0.000 0.559 99 L N 2.109 123.280 121.223 -0.086 0.000 2.342 99 L HA 0.287 4.636 4.340 0.014 0.000 0.285 99 L C 0.827 177.669 176.870 -0.047 0.000 1.095 99 L CA -0.211 54.571 54.840 -0.096 0.000 0.843 99 L CB -0.635 41.376 42.059 -0.081 0.000 1.201 99 L HN 0.915 nan 8.230 nan 0.000 0.445 100 N N 2.340 121.007 118.700 -0.056 0.000 2.725 100 N HA -0.272 4.476 4.740 0.014 0.000 0.249 100 N C 0.395 175.911 175.510 0.010 0.000 1.103 100 N CA 1.223 54.272 53.050 -0.002 0.000 0.707 100 N CB -0.842 37.649 38.487 0.008 0.000 1.043 100 N HN 0.834 nan 8.380 nan 0.000 0.553 101 D N -2.494 117.904 120.400 -0.004 0.000 3.041 101 D HA -0.189 4.460 4.640 0.014 0.000 0.220 101 D C 0.085 176.388 176.300 0.004 0.000 1.157 101 D CA 1.387 55.389 54.000 0.002 0.000 0.876 101 D CB -1.314 39.496 40.800 0.017 0.000 1.107 101 D HN 0.787 nan 8.370 nan 0.000 0.422 102 S N -0.806 114.905 115.700 0.019 0.000 2.646 102 S HA 0.401 4.879 4.470 0.014 0.000 0.273 102 S C 1.547 176.141 174.600 -0.009 0.000 1.168 102 S CA 0.017 58.240 58.200 0.039 0.000 1.013 102 S CB 1.267 64.555 63.200 0.148 0.000 1.098 102 S HN 0.378 nan 8.310 nan 0.000 0.544 103 R N -0.968 119.482 120.500 -0.084 0.000 2.299 103 R HA 0.095 4.443 4.340 0.014 0.000 0.197 103 R C -0.601 175.560 176.300 -0.231 0.000 0.971 103 R CA 0.192 56.174 56.100 -0.196 0.000 1.030 103 R CB -0.626 29.489 30.300 -0.309 0.000 0.932 103 R HN 0.618 nan 8.270 nan 0.000 0.477 104 Y N 1.293 121.552 120.300 -0.068 0.000 2.316 104 Y HA 0.460 5.012 4.550 0.003 0.000 0.331 104 Y C 0.438 176.285 175.900 -0.088 0.000 1.083 104 Y CA -0.613 57.443 58.100 -0.074 0.000 1.206 104 Y CB 1.421 39.821 38.460 -0.099 0.000 1.195 104 Y HN 0.107 nan 8.280 nan 0.000 0.497 105 A N 3.780 126.634 122.820 0.056 0.000 2.355 105 A HA 0.624 4.952 4.320 0.014 0.000 0.317 105 A C -1.552 176.007 177.584 -0.042 0.000 1.094 105 A CA -0.794 51.228 52.037 -0.025 0.000 0.764 105 A CB 1.004 19.975 19.000 -0.048 0.000 1.230 105 A HN 0.702 nan 8.150 nan 0.000 0.448 106 L N 3.995 125.151 121.223 -0.112 0.000 2.315 106 L HA 0.447 4.796 4.340 0.014 0.000 0.283 106 L C -0.845 175.928 176.870 -0.162 0.000 1.089 106 L CA 0.041 54.787 54.840 -0.157 0.000 0.833 106 L CB 0.157 42.052 42.059 -0.272 0.000 1.170 106 L HN 0.494 nan 8.230 nan 0.000 0.442 107 I N 5.088 125.571 120.570 -0.146 0.000 2.433 107 I HA 0.423 4.602 4.170 0.014 0.000 0.292 107 I C -0.022 175.940 176.117 -0.257 0.000 1.001 107 I CA -0.467 60.702 61.300 -0.219 0.000 1.119 107 I CB 1.521 39.383 38.000 -0.231 0.000 1.289 107 I HN 0.720 nan 8.210 nan 0.000 0.438 108 E N 5.106 125.117 120.200 -0.314 0.000 2.299 108 E HA 0.771 5.129 4.350 0.014 0.000 0.265 108 E C -1.696 174.581 176.600 -0.538 0.000 0.911 108 E CA -0.543 55.782 56.400 -0.126 0.000 0.789 108 E CB 2.304 32.151 29.700 0.246 0.000 1.246 108 E HN 0.259 nan 8.360 nan 0.000 0.427 109 F N 0.017 120.052 119.950 0.141 0.000 2.740 109 F HA 0.482 5.016 4.527 0.012 0.000 0.357 109 F C 0.192 176.269 175.800 0.460 0.000 1.141 109 F CA -0.997 56.972 58.000 -0.051 0.000 1.044 109 F CB 1.819 40.630 39.000 -0.314 0.000 1.430 109 F HN 0.387 nan 8.300 nan 0.000 0.518 110 S N 1.025 117.106 115.700 0.635 0.000 2.652 110 S HA 0.208 4.686 4.470 0.014 0.000 0.270 110 S C 1.061 175.982 174.600 0.535 0.000 1.243 110 S CA -0.659 57.892 58.200 0.585 0.000 0.999 110 S CB 1.159 64.635 63.200 0.461 0.000 0.973 110 S HN 0.776 nan 8.310 nan 0.000 0.544 111 M N 2.226 122.061 119.600 0.392 0.000 2.144 111 M HA -0.194 4.294 4.480 0.014 0.000 0.260 111 M C 1.196 177.659 176.300 0.271 0.000 1.067 111 M CA 1.851 57.337 55.300 0.309 0.000 1.095 111 M CB -0.291 32.409 32.600 0.167 0.000 1.365 111 M HN 0.757 nan 8.290 nan 0.000 0.406 112 N N -0.909 117.920 118.700 0.215 0.000 2.268 112 N HA 0.035 4.783 4.740 0.014 0.000 0.204 112 N C -0.719 174.872 175.510 0.135 0.000 1.124 112 N CA 0.054 53.195 53.050 0.151 0.000 0.838 112 N CB -0.854 37.697 38.487 0.106 0.000 0.994 112 N HN 0.089 nan 8.380 nan 0.000 0.489 113 T N 3.223 117.873 114.554 0.159 0.000 2.831 113 T HA 0.128 4.487 4.350 0.014 0.000 0.291 113 T C -2.400 172.300 174.700 0.000 0.000 0.981 113 T CA -0.436 61.705 62.100 0.070 0.000 1.174 113 T CB 0.649 69.524 68.868 0.012 0.000 0.929 113 T HN 0.215 nan 8.240 nan 0.000 0.532 114 P HA 0.053 nan 4.420 nan 0.000 0.269 114 P C 0.348 177.623 177.300 -0.041 0.000 1.209 114 P CA -0.431 62.671 63.100 0.004 0.000 0.776 114 P CB 0.410 32.114 31.700 0.006 0.000 0.876 115 Y N 4.454 124.693 120.300 -0.102 0.000 2.151 115 Y HA -0.298 4.259 4.550 0.013 0.000 0.284 115 Y C 2.334 178.156 175.900 -0.130 0.000 1.166 115 Y CA 1.982 60.006 58.100 -0.126 0.000 1.163 115 Y CB -0.303 38.110 38.460 -0.078 0.000 0.974 115 Y HN 0.323 nan 8.280 nan 0.000 0.511 116 R N -0.402 120.007 120.500 -0.151 0.000 2.096 116 R HA -0.145 4.204 4.340 0.014 0.000 0.235 116 R C 1.384 177.540 176.300 -0.239 0.000 1.127 116 R CA 1.818 57.786 56.100 -0.220 0.000 0.968 116 R CB -0.735 29.512 30.300 -0.090 0.000 0.861 116 R HN 0.258 nan 8.270 nan 0.000 0.440 117 D N 1.269 121.540 120.400 -0.214 0.000 2.123 117 D HA -0.043 4.605 4.640 0.014 0.000 0.200 117 D C 2.139 178.195 176.300 -0.407 0.000 0.976 117 D CA 1.100 54.974 54.000 -0.210 0.000 0.831 117 D CB -0.183 40.548 40.800 -0.114 0.000 0.974 117 D HN 0.285 nan 8.370 nan 0.000 0.469 118 I N 0.446 120.632 120.570 -0.640 0.000 2.127 118 I HA -0.311 3.867 4.170 0.014 0.000 0.241 118 I C 2.455 178.168 176.117 -0.672 0.000 1.075 118 I CA 1.311 61.983 61.300 -1.048 0.000 1.334 118 I CB -0.330 37.045 38.000 -1.042 0.000 1.040 118 I HN 0.076 nan 8.210 nan 0.000 0.405 119 H N 0.075 118.708 119.070 -0.728 0.000 2.321 119 H HA -0.192 4.372 4.556 0.015 0.000 0.300 119 H C 2.521 177.623 175.328 -0.376 0.000 1.087 119 H CA 2.124 57.819 56.048 -0.589 0.000 1.319 119 H CB 0.056 29.361 29.762 -0.761 0.000 1.379 119 H HN 0.187 nan 8.280 nan 0.000 0.501 120 S N -0.517 115.081 115.700 -0.170 0.000 2.356 120 S HA -0.159 4.320 4.470 0.014 0.000 0.223 120 S C 2.398 176.860 174.600 -0.230 0.000 1.032 120 S CA 1.145 59.265 58.200 -0.133 0.000 1.005 120 S CB -0.756 62.392 63.200 -0.087 0.000 0.867 120 S HN 0.622 nan 8.310 nan 0.000 0.449 121 A N 1.645 124.246 122.820 -0.365 0.000 1.883 121 A HA -0.027 4.301 4.320 0.014 0.000 0.217 121 A C 2.251 179.579 177.584 -0.428 0.000 1.186 121 A CA 1.746 53.384 52.037 -0.665 0.000 0.624 121 A CB -0.996 17.305 19.000 -1.165 0.000 0.822 121 A HN 0.592 nan 8.150 nan 0.000 0.444 122 L N -0.823 120.214 121.223 -0.310 0.000 2.083 122 L HA -0.153 4.196 4.340 0.014 0.000 0.209 122 L C 2.888 179.622 176.870 -0.226 0.000 1.083 122 L CA 1.372 56.078 54.840 -0.223 0.000 0.752 122 L CB -0.509 41.418 42.059 -0.220 0.000 0.899 122 L HN 0.495 nan 8.230 nan 0.000 0.433 123 S N 0.139 115.673 115.700 -0.277 0.000 2.359 123 S HA -0.215 4.263 4.470 0.014 0.000 0.224 123 S C 2.012 176.535 174.600 -0.128 0.000 1.035 123 S CA 1.560 59.630 58.200 -0.216 0.000 1.018 123 S CB -0.014 63.064 63.200 -0.203 0.000 0.876 123 S HN 0.344 nan 8.310 nan 0.000 0.448 124 K N 0.327 120.662 120.400 -0.108 0.000 2.147 124 K HA 0.045 4.373 4.320 0.014 0.000 0.205 124 K C 1.993 178.574 176.600 -0.032 0.000 1.049 124 K CA 1.409 57.669 56.287 -0.046 0.000 0.936 124 K CB -0.243 32.257 32.500 0.001 0.000 0.722 124 K HN 0.434 nan 8.250 nan 0.000 0.446 125 I N 0.892 121.431 120.570 -0.051 0.000 2.286 125 I HA -0.257 3.921 4.170 0.014 0.000 0.245 125 I C 2.060 178.146 176.117 -0.052 0.000 1.104 125 I CA 1.012 62.293 61.300 -0.031 0.000 1.397 125 I CB -0.191 37.788 38.000 -0.034 0.000 1.072 125 I HN 0.095 nan 8.210 nan 0.000 0.417 126 L N -0.053 121.124 121.223 -0.077 0.000 2.042 126 L HA -0.251 4.097 4.340 0.014 0.000 0.210 126 L C 2.633 179.465 176.870 -0.064 0.000 1.076 126 L CA 1.558 56.350 54.840 -0.080 0.000 0.749 126 L CB -0.428 41.570 42.059 -0.101 0.000 0.893 126 L HN 0.262 nan 8.230 nan 0.000 0.432 127 M N -0.860 118.707 119.600 -0.055 0.000 2.279 127 M HA -0.206 4.282 4.480 0.014 0.000 0.264 127 M C 1.949 178.229 176.300 -0.034 0.000 1.062 127 M CA 1.464 56.740 55.300 -0.041 0.000 1.099 127 M CB -0.312 32.269 32.600 -0.032 0.000 1.394 127 M HN 0.277 nan 8.290 nan 0.000 0.426 128 L N -0.488 120.715 121.223 -0.033 0.000 2.552 128 L HA 0.067 4.415 4.340 0.014 0.000 0.227 128 L C 1.394 178.240 176.870 -0.040 0.000 1.146 128 L CA 0.438 55.260 54.840 -0.029 0.000 0.858 128 L CB -0.616 41.430 42.059 -0.022 0.000 0.969 128 L HN 0.617 nan 8.230 nan 0.000 0.451 129 G N 0.764 109.533 108.800 -0.051 0.000 2.141 129 G HA2 -0.258 3.710 3.960 0.014 0.000 0.242 129 G HA3 -0.258 3.710 3.960 0.014 0.000 0.242 129 G C 0.039 174.887 174.900 -0.085 0.000 0.982 129 G CA -0.266 44.796 45.100 -0.064 0.000 0.662 129 G HN 0.276 nan 8.290 nan 0.000 0.527 130 I N 1.372 121.893 120.570 -0.082 0.000 2.377 130 I HA 0.408 4.586 4.170 0.014 0.000 0.293 130 I C 0.234 176.288 176.117 -0.104 0.000 0.987 130 I CA -0.691 60.550 61.300 -0.097 0.000 1.185 130 I CB 2.005 39.965 38.000 -0.066 0.000 1.341 130 I HN -0.008 nan 8.210 nan 0.000 0.455 131 T N 7.335 121.798 114.554 -0.153 0.000 2.733 131 T HA 0.300 4.658 4.350 0.014 0.000 0.294 131 T C -2.490 172.226 174.700 0.026 0.000 0.956 131 T CA -1.296 60.745 62.100 -0.099 0.000 0.987 131 T CB 0.726 69.448 68.868 -0.243 0.000 0.920 131 T HN 0.238 nan 8.240 nan 0.000 0.470 132 P HA 0.235 nan 4.420 nan 0.000 0.276 132 P C -0.702 176.683 177.300 0.142 0.000 1.243 132 P CA -0.432 62.699 63.100 0.051 0.000 0.768 132 P CB 0.497 32.196 31.700 -0.002 0.000 0.856 133 V N 6.055 126.046 119.914 0.127 0.000 2.364 133 V HA 0.224 4.352 4.120 0.014 0.000 0.272 133 V C 0.663 176.788 176.094 0.051 0.000 1.036 133 V CA -0.431 61.936 62.300 0.113 0.000 0.880 133 V CB 0.468 32.315 31.823 0.040 0.000 0.991 133 V HN 0.417 nan 8.190 nan 0.000 0.460 134 I N 4.811 125.433 120.570 0.087 0.000 2.379 134 I HA 0.357 4.536 4.170 0.014 0.000 0.290 134 I C 1.010 177.187 176.117 0.100 0.000 1.063 134 I CA 0.116 61.480 61.300 0.107 0.000 1.351 134 I CB 0.905 38.997 38.000 0.153 0.000 1.410 134 I HN 0.690 nan 8.210 nan 0.000 0.505 135 A N 5.286 128.114 122.820 0.013 0.000 2.477 135 A HA 0.195 4.523 4.320 0.014 0.000 0.246 135 A C 0.355 177.769 177.584 -0.284 0.000 1.078 135 A CA -0.329 51.600 52.037 -0.180 0.000 0.770 135 A CB -0.477 18.285 19.000 -0.396 0.000 1.011 135 A HN 1.017 nan 8.150 nan 0.000 0.494 136 H N -0.055 119.172 119.070 0.261 0.000 2.099 136 H HA -0.215 4.350 4.556 0.015 0.000 0.310 136 H C 0.348 175.687 175.328 0.020 0.000 0.858 136 H CA 0.812 56.947 56.048 0.145 0.000 1.024 136 H CB -2.302 27.538 29.762 0.131 0.000 1.578 136 H HN 0.764 nan 8.280 nan 0.000 0.302 137 I N -1.090 119.597 120.570 0.195 0.000 2.567 137 I HA -0.217 3.962 4.170 0.014 0.000 0.257 137 I C 2.113 178.337 176.117 0.178 0.000 1.184 137 I CA 1.508 62.910 61.300 0.170 0.000 1.451 137 I CB -0.238 37.694 38.000 -0.113 0.000 1.089 137 I HN 0.624 nan 8.210 nan 0.000 0.441 138 E N 2.874 123.235 120.200 0.269 0.000 2.409 138 E HA -0.261 4.097 4.350 0.014 0.000 0.198 138 E C 2.043 178.678 176.600 0.058 0.000 1.024 138 E CA 0.885 57.493 56.400 0.347 0.000 0.861 138 E CB -0.469 29.390 29.700 0.264 0.000 0.788 138 E HN 0.703 nan 8.360 nan 0.000 0.521 139 R N 0.056 120.451 120.500 -0.175 0.000 2.193 139 R HA -0.027 4.321 4.340 0.014 0.000 0.213 139 R C -0.047 176.128 176.300 -0.207 0.000 1.055 139 R CA 0.285 56.198 56.100 -0.312 0.000 0.995 139 R CB 0.054 30.037 30.300 -0.528 0.000 0.893 139 R HN 0.021 nan 8.270 nan 0.000 0.459 140 Y N 1.501 121.942 120.300 0.234 0.000 2.383 140 Y HA 0.147 4.705 4.550 0.013 0.000 0.344 140 Y C 0.712 176.703 175.900 0.151 0.000 0.986 140 Y CA -1.282 56.934 58.100 0.193 0.000 1.175 140 Y CB 1.081 39.655 38.460 0.191 0.000 1.152 140 Y HN -0.029 nan 8.280 nan 0.000 0.511 141 D N 2.725 123.267 120.400 0.237 0.000 2.158 141 D HA -0.239 4.410 4.640 0.014 0.000 0.197 141 D C 2.006 178.388 176.300 0.136 0.000 0.995 141 D CA 1.766 55.848 54.000 0.137 0.000 0.846 141 D CB -0.135 40.719 40.800 0.091 0.000 0.941 141 D HN 0.702 nan 8.370 nan 0.000 0.456 142 A N 0.224 123.147 122.820 0.172 0.000 2.019 142 A HA -0.098 4.230 4.320 0.014 0.000 0.219 142 A C 2.223 179.887 177.584 0.133 0.000 1.164 142 A CA 0.900 53.019 52.037 0.136 0.000 0.644 142 A CB -0.462 18.633 19.000 0.159 0.000 0.805 142 A HN 0.264 nan 8.150 nan 0.000 0.449 143 L N -0.777 120.584 121.223 0.230 0.000 2.554 143 L HA 0.109 4.458 4.340 0.014 0.000 0.225 143 L C 0.998 178.072 176.870 0.341 0.000 1.104 143 L CA -0.168 54.845 54.840 0.289 0.000 0.866 143 L CB -0.238 42.040 42.059 0.366 0.000 1.047 143 L HN 0.502 nan 8.230 nan 0.000 0.468 144 E N 1.797 122.116 120.200 0.198 0.000 2.652 144 E HA -0.194 4.164 4.350 0.014 0.000 0.255 144 E C 0.026 176.526 176.600 -0.167 0.000 0.952 144 E CA 0.025 56.428 56.400 0.006 0.000 0.947 144 E CB 0.223 29.901 29.700 -0.037 0.000 0.912 144 E HN 0.206 nan 8.360 nan 0.000 0.489 145 N N 2.840 121.232 118.700 -0.513 0.000 2.696 145 N HA -0.287 4.461 4.740 0.014 0.000 0.249 145 N C -1.211 174.061 175.510 -0.397 0.000 1.090 145 N CA 1.474 53.956 53.050 -0.946 0.000 0.716 145 N CB -1.505 36.592 38.487 -0.650 0.000 1.020 145 N HN 0.595 nan 8.380 nan 0.000 0.548 146 N N -0.091 118.608 118.700 -0.003 0.000 2.904 146 N HA 0.116 4.864 4.740 0.014 0.000 0.257 146 N C 0.954 176.612 175.510 0.247 0.000 1.363 146 N CA -0.364 52.748 53.050 0.103 0.000 0.856 146 N CB 0.633 39.134 38.487 0.024 0.000 1.166 146 N HN 0.236 nan 8.380 nan 0.000 0.499 147 E N 2.088 122.488 120.200 0.333 0.000 2.097 147 E HA -0.330 4.028 4.350 0.014 0.000 0.196 147 E C 1.720 178.394 176.600 0.124 0.000 1.000 147 E CA 1.604 58.163 56.400 0.264 0.000 0.804 147 E CB 0.190 30.012 29.700 0.202 0.000 0.740 147 E HN 0.602 nan 8.360 nan 0.000 0.454 148 K N 0.362 120.805 120.400 0.071 0.000 2.057 148 K HA -0.184 4.144 4.320 0.014 0.000 0.207 148 K C 2.302 178.898 176.600 -0.007 0.000 1.049 148 K CA 1.411 57.710 56.287 0.019 0.000 0.931 148 K CB -0.229 32.265 32.500 -0.010 0.000 0.714 148 K HN 0.005 nan 8.250 nan 0.000 0.440 149 R N 0.774 121.233 120.500 -0.068 0.000 2.073 149 R HA -0.086 4.262 4.340 0.014 0.000 0.234 149 R C 2.394 178.733 176.300 0.064 0.000 1.134 149 R CA 1.701 57.715 56.100 -0.143 0.000 0.952 149 R CB -0.536 29.532 30.300 -0.387 0.000 0.850 149 R HN 0.080 nan 8.270 nan 0.000 0.433 150 V N 0.999 120.960 119.914 0.077 0.000 2.255 150 V HA -0.279 3.849 4.120 0.014 0.000 0.247 150 V C 2.305 178.426 176.094 0.045 0.000 1.051 150 V CA 1.816 64.151 62.300 0.057 0.000 1.018 150 V CB -0.547 31.288 31.823 0.020 0.000 0.641 150 V HN 0.331 nan 8.190 nan 0.000 0.445 151 R N -0.189 120.338 120.500 0.045 0.000 2.127 151 R HA -0.188 4.160 4.340 0.014 0.000 0.238 151 R C 2.270 178.593 176.300 0.039 0.000 1.134 151 R CA 1.643 57.761 56.100 0.031 0.000 0.975 151 R CB -0.295 30.022 30.300 0.027 0.000 0.865 151 R HN 0.646 nan 8.270 nan 0.000 0.447 152 E N 0.493 120.735 120.200 0.071 0.000 2.152 152 E HA -0.106 4.253 4.350 0.014 0.000 0.192 152 E C 2.021 178.683 176.600 0.103 0.000 0.983 152 E CA 0.720 57.184 56.400 0.107 0.000 0.818 152 E CB 0.048 29.847 29.700 0.165 0.000 0.758 152 E HN 0.288 nan 8.360 nan 0.000 0.467 153 L N 0.519 121.803 121.223 0.102 0.000 2.072 153 L HA -0.146 4.202 4.340 0.014 0.000 0.205 153 L C 2.403 179.234 176.870 -0.066 0.000 1.079 153 L CA 0.872 55.716 54.840 0.006 0.000 0.752 153 L CB -0.358 41.716 42.059 0.025 0.000 0.906 153 L HN 0.166 nan 8.230 nan 0.000 0.436 154 I N 0.148 120.692 120.570 -0.042 0.000 2.142 154 I HA -0.312 3.866 4.170 0.014 0.000 0.240 154 I C 2.044 178.082 176.117 -0.131 0.000 1.078 154 I CA 1.380 62.624 61.300 -0.094 0.000 1.343 154 I CB -0.417 37.591 38.000 0.013 0.000 1.046 154 I HN 0.259 nan 8.210 nan 0.000 0.405 155 D N 0.282 120.647 120.400 -0.059 0.000 2.263 155 D HA -0.205 4.443 4.640 0.014 0.000 0.208 155 D C 2.034 178.292 176.300 -0.070 0.000 0.971 155 D CA 1.084 55.053 54.000 -0.051 0.000 0.867 155 D CB -0.230 40.564 40.800 -0.011 0.000 0.929 155 D HN 0.333 nan 8.370 nan 0.000 0.492 156 M N -0.775 118.775 119.600 -0.083 0.000 2.374 156 M HA -0.013 4.475 4.480 0.014 0.000 0.264 156 M C 0.837 177.055 176.300 -0.137 0.000 1.067 156 M CA 1.503 56.739 55.300 -0.107 0.000 1.103 156 M CB 0.381 32.885 32.600 -0.159 0.000 1.402 156 M HN 0.174 nan 8.290 nan 0.000 0.444 157 G N -0.840 107.849 108.800 -0.184 0.000 2.173 157 G HA2 -0.135 3.834 3.960 0.014 0.000 0.142 157 G HA3 -0.135 3.834 3.960 0.014 0.000 0.142 157 G C -0.232 174.490 174.900 -0.296 0.000 1.019 157 G CA -0.288 44.683 45.100 -0.215 0.000 0.699 157 G HN 0.444 nan 8.290 nan 0.000 0.495 158 C N 0.048 119.145 119.300 -0.338 0.000 2.349 158 C HA 0.902 5.371 4.460 0.014 0.000 0.361 158 C C -0.049 174.623 174.990 -0.530 0.000 1.189 158 C CA -0.681 58.177 59.018 -0.266 0.000 2.155 158 C CB 0.485 28.147 27.740 -0.129 0.000 2.336 158 C HN 0.358 nan 8.230 nan 0.000 0.540 159 Y N -0.469 119.821 120.300 -0.017 0.000 2.536 159 Y HA 0.575 5.135 4.550 0.015 0.000 0.347 159 Y C 0.660 176.634 175.900 0.123 0.000 1.000 159 Y CA -0.581 57.496 58.100 -0.038 0.000 1.051 159 Y CB 1.601 39.919 38.460 -0.235 0.000 1.259 159 Y HN 0.701 nan 8.280 nan 0.000 0.468 160 T N -0.215 114.618 114.554 0.466 0.000 2.888 160 T HA 0.514 4.872 4.350 0.014 0.000 0.284 160 T C -0.976 173.808 174.700 0.140 0.000 1.017 160 T CA -0.851 61.371 62.100 0.203 0.000 1.022 160 T CB 2.021 70.924 68.868 0.058 0.000 1.013 160 T HN 0.568 nan 8.240 nan 0.000 0.465 161 Q N 1.923 121.774 119.800 0.085 0.000 2.347 161 Q HA 0.563 4.911 4.340 0.014 0.000 0.271 161 Q C -1.993 174.058 176.000 0.085 0.000 1.064 161 Q CA -0.772 55.070 55.803 0.065 0.000 0.800 161 Q CB 2.469 31.251 28.738 0.073 0.000 1.304 161 Q HN 0.699 nan 8.270 nan 0.000 0.438 162 V N 3.473 123.425 119.914 0.064 0.000 2.604 162 V HA 0.371 4.500 4.120 0.014 0.000 0.305 162 V C -0.296 175.852 176.094 0.090 0.000 1.043 162 V CA -0.995 61.377 62.300 0.121 0.000 0.888 162 V CB 2.120 34.017 31.823 0.123 0.000 0.995 162 V HN 0.726 nan 8.190 nan 0.000 0.429 163 N N 1.941 120.722 118.700 0.134 0.000 2.518 163 N HA 0.085 4.833 4.740 0.014 0.000 0.266 163 N C 1.406 176.901 175.510 -0.025 0.000 1.196 163 N CA 0.528 53.578 53.050 0.001 0.000 0.947 163 N CB 1.434 39.848 38.487 -0.123 0.000 1.098 163 N HN 0.849 nan 8.380 nan 0.000 0.450 164 S N 0.597 116.297 115.700 0.000 0.000 2.399 164 S HA -0.199 4.279 4.470 0.014 0.000 0.231 164 S C 1.775 176.396 174.600 0.034 0.000 1.022 164 S CA 1.400 59.659 58.200 0.097 0.000 0.983 164 S CB -0.499 62.821 63.200 0.200 0.000 0.803 164 S HN 0.600 nan 8.310 nan 0.000 0.480 165 S N 1.432 117.066 115.700 -0.111 0.000 2.419 165 S HA -0.153 4.326 4.470 0.014 0.000 0.233 165 S C 1.413 175.882 174.600 -0.217 0.000 1.016 165 S CA 1.183 59.218 58.200 -0.276 0.000 0.974 165 S CB -0.986 62.000 63.200 -0.357 0.000 0.786 165 S HN 0.873 nan 8.310 nan 0.000 0.492 166 H N -0.317 118.753 119.070 0.001 0.000 2.575 166 H HA 0.355 4.919 4.556 0.013 0.000 0.267 166 H C 1.557 176.918 175.328 0.055 0.000 0.966 166 H CA 0.262 56.323 56.048 0.021 0.000 1.165 166 H CB 0.327 30.114 29.762 0.043 0.000 1.433 166 H HN 0.251 nan 8.280 nan 0.000 0.544 167 V N 1.251 121.256 119.914 0.153 0.000 2.809 167 V HA -0.098 4.031 4.120 0.014 0.000 0.256 167 V C 1.038 177.203 176.094 0.118 0.000 1.080 167 V CA 0.784 63.177 62.300 0.155 0.000 1.102 167 V CB -0.290 31.646 31.823 0.190 0.000 0.705 167 V HN 0.274 nan 8.190 nan 0.000 0.475 168 L N 0.479 121.742 121.223 0.067 0.000 2.436 168 L HA 0.224 4.572 4.340 0.014 0.000 0.265 168 L C 0.575 177.464 176.870 0.032 0.000 1.168 168 L CA -0.251 54.607 54.840 0.030 0.000 0.815 168 L CB 0.171 42.203 42.059 -0.045 0.000 1.109 168 L HN 0.141 nan 8.230 nan 0.000 0.462 169 K N 1.607 122.019 120.400 0.020 0.000 2.380 169 K HA 0.156 4.485 4.320 0.014 0.000 0.267 169 K C -2.286 174.311 176.600 -0.004 0.000 0.990 169 K CA -1.449 54.843 56.287 0.008 0.000 0.946 169 K CB -0.273 32.227 32.500 -0.001 0.000 0.937 169 K HN 0.286 nan 8.250 nan 0.000 0.491 170 P HA -0.005 nan 4.420 nan 0.000 0.268 170 P C -0.784 176.494 177.300 -0.037 0.000 1.204 170 P CA 0.131 63.209 63.100 -0.036 0.000 0.768 170 P CB 0.477 32.134 31.700 -0.071 0.000 0.842 171 K N 1.955 122.340 120.400 -0.025 0.000 2.202 171 K HA 0.179 4.508 4.320 0.014 0.000 0.264 171 K C 1.355 177.914 176.600 -0.068 0.000 1.010 171 K CA -0.454 55.826 56.287 -0.012 0.000 0.940 171 K CB 0.347 32.868 32.500 0.034 0.000 0.983 171 K HN 0.376 nan 8.250 nan 0.000 0.475 172 L N 1.051 122.226 121.223 -0.080 0.000 2.141 172 L HA -0.019 4.329 4.340 0.014 0.000 0.209 172 L C 0.157 176.679 176.870 -0.580 0.000 1.094 172 L CA 1.096 55.756 54.840 -0.299 0.000 0.763 172 L CB -0.048 41.859 42.059 -0.254 0.000 0.908 172 L HN 0.442 nan 8.230 nan 0.000 0.437 173 F N -1.417 118.528 119.950 -0.008 0.000 2.565 173 F HA 0.547 5.082 4.527 0.014 0.000 0.313 173 F C 0.987 176.783 175.800 -0.005 0.000 1.091 173 F CA -0.624 57.371 58.000 -0.008 0.000 0.915 173 F CB 1.736 40.734 39.000 -0.002 0.000 1.208 173 F HN -0.071 nan 8.300 nan 0.000 0.453 174 G N 1.499 110.398 108.800 0.165 0.000 2.160 174 G HA2 -0.298 3.670 3.960 0.014 0.000 0.251 174 G HA3 -0.298 3.670 3.960 0.014 0.000 0.251 174 G C -0.194 174.734 174.900 0.047 0.000 1.008 174 G CA 0.003 45.160 45.100 0.095 0.000 0.724 174 G HN 0.690 nan 8.290 nan 0.000 0.514 175 E N 0.151 120.355 120.200 0.008 0.000 2.265 175 E HA 0.444 4.803 4.350 0.014 0.000 0.272 175 E C 1.523 178.081 176.600 -0.070 0.000 1.067 175 E CA -0.201 56.187 56.400 -0.019 0.000 0.900 175 E CB 0.169 29.830 29.700 -0.065 0.000 1.017 175 E HN 0.521 nan 8.360 nan 0.000 0.431 176 R N 3.481 123.934 120.500 -0.078 0.000 2.365 176 R HA 0.106 4.455 4.340 0.014 0.000 0.223 176 R C -0.013 175.968 176.300 -0.532 0.000 0.899 176 R CA 0.210 56.128 56.100 -0.304 0.000 1.059 176 R CB 0.512 30.579 30.300 -0.388 0.000 1.086 176 R HN 0.516 nan 8.270 nan 0.000 0.522 177 Y N 0.322 120.613 120.300 -0.014 0.000 2.629 177 Y HA 0.266 4.825 4.550 0.015 0.000 0.282 177 Y C 1.369 177.217 175.900 -0.088 0.000 0.994 177 Y CA -0.608 57.491 58.100 -0.001 0.000 1.126 177 Y CB 0.614 39.121 38.460 0.078 0.000 1.187 177 Y HN -0.159 nan 8.280 nan 0.000 0.600 178 K N 0.174 120.466 120.400 -0.180 0.000 2.103 178 K HA -0.155 4.173 4.320 0.014 0.000 0.207 178 K C 0.873 177.317 176.600 -0.259 0.000 1.048 178 K CA 1.909 58.018 56.287 -0.296 0.000 0.930 178 K CB -0.102 32.084 32.500 -0.523 0.000 0.716 178 K HN 0.364 nan 8.250 nan 0.000 0.444 179 F N 0.744 120.689 119.950 -0.009 0.000 2.186 179 F HA -0.123 4.412 4.527 0.013 0.000 0.299 179 F C 2.392 178.154 175.800 -0.065 0.000 1.090 179 F CA 0.800 58.778 58.000 -0.037 0.000 1.307 179 F CB -0.345 38.632 39.000 -0.037 0.000 1.019 179 F HN -0.025 nan 8.300 nan 0.000 0.489 180 M N 0.175 119.819 119.600 0.073 0.000 2.132 180 M HA -0.152 4.337 4.480 0.014 0.000 0.263 180 M C 2.046 178.286 176.300 -0.101 0.000 1.065 180 M CA 1.522 56.729 55.300 -0.154 0.000 1.122 180 M CB -1.017 31.238 32.600 -0.575 0.000 1.365 180 M HN 0.139 nan 8.290 nan 0.000 0.411 181 K N 0.129 120.524 120.400 -0.008 0.000 2.057 181 K HA -0.151 4.177 4.320 0.014 0.000 0.207 181 K C 2.196 178.819 176.600 0.038 0.000 1.049 181 K CA 0.948 57.273 56.287 0.062 0.000 0.931 181 K CB -0.166 32.369 32.500 0.059 0.000 0.714 181 K HN 0.195 nan 8.250 nan 0.000 0.440 182 K N 1.536 121.940 120.400 0.007 0.000 2.057 182 K HA -0.134 4.194 4.320 0.014 0.000 0.206 182 K C 2.050 178.633 176.600 -0.028 0.000 1.050 182 K CA 1.255 57.543 56.287 0.001 0.000 0.935 182 K CB 0.043 32.544 32.500 0.003 0.000 0.715 182 K HN 0.077 nan 8.250 nan 0.000 0.439 183 R N 0.013 120.476 120.500 -0.062 0.000 2.080 183 R HA -0.117 4.231 4.340 0.014 0.000 0.236 183 R C 2.452 178.625 176.300 -0.212 0.000 1.137 183 R CA 1.509 57.482 56.100 -0.212 0.000 0.943 183 R CB -0.483 29.745 30.300 -0.120 0.000 0.846 183 R HN 0.236 nan 8.270 nan 0.000 0.431 184 A N 1.048 123.897 122.820 0.049 0.000 1.940 184 A HA -0.274 4.054 4.320 0.014 0.000 0.219 184 A C 2.124 179.800 177.584 0.153 0.000 1.176 184 A CA 1.648 53.813 52.037 0.213 0.000 0.631 184 A CB -0.598 18.544 19.000 0.238 0.000 0.814 184 A HN 0.460 nan 8.150 nan 0.000 0.446 185 Q N -1.887 117.972 119.800 0.098 0.000 2.079 185 Q HA -0.236 4.112 4.340 0.014 0.000 0.200 185 Q C 1.961 178.016 176.000 0.092 0.000 0.974 185 Q CA 1.948 57.818 55.803 0.112 0.000 0.840 185 Q CB -0.354 28.440 28.738 0.093 0.000 0.898 185 Q HN 0.777 nan 8.270 nan 0.000 0.430 186 Y N 0.300 120.535 120.300 -0.109 0.000 2.145 186 Y HA -0.261 4.298 4.550 0.015 0.000 0.286 186 Y C 1.591 177.445 175.900 -0.076 0.000 1.145 186 Y CA 1.859 59.869 58.100 -0.150 0.000 1.148 186 Y CB -0.399 37.876 38.460 -0.308 0.000 0.981 186 Y HN 0.120 nan 8.280 nan 0.000 0.507 187 F N 0.064 120.071 119.950 0.095 0.000 2.126 187 F HA -0.233 4.303 4.527 0.015 0.000 0.299 187 F C 2.261 177.969 175.800 -0.153 0.000 1.096 187 F CA 1.354 59.337 58.000 -0.028 0.000 1.255 187 F CB -1.275 37.769 39.000 0.074 0.000 0.997 187 F HN 0.087 nan 8.300 nan 0.000 0.479 188 L N -0.334 120.918 121.223 0.048 0.000 2.017 188 L HA -0.213 4.135 4.340 0.014 0.000 0.208 188 L C 2.383 179.082 176.870 -0.286 0.000 1.073 188 L CA 1.501 56.234 54.840 -0.178 0.000 0.745 188 L CB -0.693 41.282 42.059 -0.140 0.000 0.894 188 L HN 0.119 nan 8.230 nan 0.000 0.432 189 E N -0.467 119.682 120.200 -0.085 0.000 2.085 189 E HA -0.238 4.120 4.350 0.014 0.000 0.194 189 E C 1.917 178.444 176.600 -0.122 0.000 0.994 189 E CA 0.975 57.373 56.400 -0.003 0.000 0.801 189 E CB 0.042 29.750 29.700 0.012 0.000 0.743 189 E HN 0.404 nan 8.360 nan 0.000 0.453 190 Q N 0.444 120.095 119.800 -0.249 0.000 2.403 190 Q HA -0.028 4.320 4.340 0.014 0.000 0.203 190 Q C -0.312 175.597 176.000 -0.151 0.000 0.932 190 Q CA 0.339 56.001 55.803 -0.234 0.000 0.945 190 Q CB 0.201 28.708 28.738 -0.384 0.000 1.045 190 Q HN 0.175 nan 8.270 nan 0.000 0.511 191 D N 0.016 120.314 120.400 -0.169 0.000 2.746 191 D HA -0.184 4.465 4.640 0.014 0.000 0.241 191 D C -0.372 175.828 176.300 -0.167 0.000 1.140 191 D CA 0.324 54.219 54.000 -0.174 0.000 0.707 191 D CB -1.104 39.622 40.800 -0.124 0.000 1.034 191 D HN 0.320 nan 8.370 nan 0.000 0.423 192 L N -0.492 120.637 121.223 -0.157 0.000 2.906 192 L HA 0.257 4.606 4.340 0.014 0.000 0.255 192 L C 0.185 176.894 176.870 -0.270 0.000 1.166 192 L CA -0.277 54.459 54.840 -0.174 0.000 0.977 192 L CB 0.881 42.913 42.059 -0.044 0.000 1.313 192 L HN -0.040 nan 8.230 nan 0.000 0.549 193 V N -0.558 119.196 119.914 -0.266 0.000 2.384 193 V HA 0.246 4.374 4.120 0.014 0.000 0.287 193 V C 0.709 176.644 176.094 -0.265 0.000 1.020 193 V CA -0.577 61.591 62.300 -0.221 0.000 0.850 193 V CB 1.319 33.072 31.823 -0.117 0.000 0.987 193 V HN 0.220 nan 8.190 nan 0.000 0.436 194 H N 2.808 121.868 119.070 -0.018 0.000 2.486 194 H HA 0.316 4.880 4.556 0.013 0.000 0.287 194 H C 0.024 175.308 175.328 -0.073 0.000 1.010 194 H CA 0.829 56.875 56.048 -0.003 0.000 1.324 194 H CB 1.320 31.141 29.762 0.098 0.000 1.446 194 H HN 0.380 nan 8.280 nan 0.000 0.537 195 V N 2.221 122.140 119.914 0.009 0.000 2.851 195 V HA 0.195 4.323 4.120 0.014 0.000 0.307 195 V C -0.590 175.395 176.094 -0.182 0.000 1.129 195 V CA -0.742 61.496 62.300 -0.103 0.000 0.932 195 V CB 3.200 34.977 31.823 -0.077 0.000 1.024 195 V HN 0.010 nan 8.190 nan 0.000 0.426 196 I N 3.474 123.806 120.570 -0.397 0.000 2.359 196 I HA 0.842 5.021 4.170 0.014 0.000 0.294 196 I C 0.399 176.337 176.117 -0.298 0.000 0.987 196 I CA -0.031 61.001 61.300 -0.446 0.000 1.225 196 I CB 1.434 38.859 38.000 -0.959 0.000 1.366 196 I HN 0.831 nan 8.210 nan 0.000 0.466 197 A N 4.050 126.803 122.820 -0.112 0.000 2.569 197 A HA 0.616 4.945 4.320 0.014 0.000 0.290 197 A C 0.470 178.048 177.584 -0.010 0.000 1.136 197 A CA 0.053 52.075 52.037 -0.025 0.000 0.710 197 A CB 1.440 20.462 19.000 0.035 0.000 1.303 197 A HN 0.678 nan 8.150 nan 0.000 0.413 198 S N -0.438 115.263 115.700 0.002 0.000 2.439 198 S HA 0.052 4.531 4.470 0.014 0.000 0.224 198 S C 0.638 175.192 174.600 -0.077 0.000 1.029 198 S CA 1.381 59.580 58.200 -0.001 0.000 0.946 198 S CB -0.220 62.998 63.200 0.030 0.000 0.797 198 S HN 1.233 nan 8.310 nan 0.000 0.504 199 D N 1.401 121.678 120.400 -0.205 0.000 2.811 199 D HA -0.190 4.458 4.640 0.014 0.000 0.231 199 D C 0.178 176.520 176.300 0.070 0.000 1.157 199 D CA 1.019 54.831 54.000 -0.313 0.000 0.716 199 D CB -1.967 38.574 40.800 -0.432 0.000 1.077 199 D HN 0.846 nan 8.370 nan 0.000 0.428 200 M N -1.778 117.854 119.600 0.054 0.000 2.249 200 M HA 0.302 4.791 4.480 0.014 0.000 0.340 200 M C 0.381 176.753 176.300 0.120 0.000 1.166 200 M CA 0.619 55.989 55.300 0.116 0.000 1.115 200 M CB 0.753 33.384 32.600 0.052 0.000 1.606 200 M HN 0.036 nan 8.290 nan 0.000 0.448 201 H N 0.506 119.614 119.070 0.063 0.000 3.266 201 H HA 0.344 4.909 4.556 0.014 0.000 0.246 201 H C -0.294 175.071 175.328 0.060 0.000 0.998 201 H CA 0.434 56.523 56.048 0.069 0.000 1.152 201 H CB 0.514 30.276 29.762 -0.001 0.000 1.466 201 H HN 0.885 nan 8.280 nan 0.000 0.481 202 N N -0.756 118.047 118.700 0.170 0.000 3.387 202 N HA 0.093 4.842 4.740 0.014 0.000 0.294 202 N C -0.908 174.640 175.510 0.063 0.000 1.519 202 N CA -0.567 52.547 53.050 0.107 0.000 0.875 202 N CB 1.082 39.631 38.487 0.104 0.000 1.657 202 N HN -0.076 nan 8.380 nan 0.000 0.527 203 L N 0.160 121.412 121.223 0.048 0.000 2.965 203 L HA 0.241 4.590 4.340 0.014 0.000 0.254 203 L C -0.217 176.669 176.870 0.027 0.000 1.220 203 L CA 0.110 54.966 54.840 0.025 0.000 1.023 203 L CB -0.555 41.517 42.059 0.022 0.000 1.355 203 L HN 0.609 nan 8.230 nan 0.000 0.545 204 D N -1.698 118.725 120.400 0.039 0.000 3.013 204 D HA 0.047 4.695 4.640 0.014 0.000 0.235 204 D C 1.876 178.209 176.300 0.056 0.000 1.540 204 D CA 0.442 54.468 54.000 0.044 0.000 1.303 204 D CB -0.432 40.396 40.800 0.046 0.000 0.980 204 D HN -0.112 nan 8.370 nan 0.000 0.250 205 G N -0.845 107.991 108.800 0.060 0.000 2.448 205 G HA2 -0.088 3.880 3.960 0.014 0.000 0.218 205 G HA3 -0.088 3.880 3.960 0.014 0.000 0.218 205 G C 0.858 175.792 174.900 0.058 0.000 1.135 205 G CA 0.102 45.245 45.100 0.072 0.000 0.784 205 G HN 0.110 nan 8.290 nan 0.000 0.543 206 R N 0.440 120.964 120.500 0.040 0.000 2.782 206 R HA 0.225 4.573 4.340 0.014 0.000 0.293 206 R C -2.820 173.510 176.300 0.050 0.000 1.333 206 R CA -1.284 54.837 56.100 0.035 0.000 1.479 206 R CB 1.871 32.164 30.300 -0.013 0.000 1.306 206 R HN 0.232 nan 8.270 nan 0.000 0.654 207 P HA 0.299 nan 4.420 nan 0.000 0.278 207 P C -2.619 174.591 177.300 -0.150 0.000 1.266 207 P CA -1.967 61.079 63.100 -0.091 0.000 0.807 207 P CB 0.119 31.712 31.700 -0.179 0.000 1.094 208 P HA 0.113 nan 4.420 nan 0.000 0.269 208 P C -0.053 177.109 177.300 -0.231 0.000 1.215 208 P CA 0.504 63.555 63.100 -0.082 0.000 0.780 208 P CB 0.171 31.857 31.700 -0.023 0.000 0.898 209 H N 1.493 120.589 119.070 0.045 0.000 2.651 209 H HA 0.219 4.783 4.556 0.013 0.000 0.241 209 H C 1.085 176.474 175.328 0.102 0.000 1.225 209 H CA -0.186 55.895 56.048 0.056 0.000 0.942 209 H CB 0.370 30.156 29.762 0.039 0.000 1.996 209 H HN 0.238 nan 8.280 nan 0.000 0.600 210 M N 0.111 119.821 119.600 0.183 0.000 2.117 210 M HA -0.055 4.433 4.480 0.014 0.000 0.262 210 M C 2.484 178.861 176.300 0.129 0.000 1.065 210 M CA 1.096 56.537 55.300 0.235 0.000 1.114 210 M CB -0.755 31.957 32.600 0.187 0.000 1.361 210 M HN 0.334 nan 8.290 nan 0.000 0.408 211 A N 0.439 123.293 122.820 0.056 0.000 1.858 211 A HA -0.175 4.154 4.320 0.014 0.000 0.216 211 A C 2.061 179.673 177.584 0.047 0.000 1.190 211 A CA 1.793 53.832 52.037 0.004 0.000 0.617 211 A CB -0.771 18.221 19.000 -0.013 0.000 0.827 211 A HN 0.562 nan 8.150 nan 0.000 0.443 212 E N -0.109 120.146 120.200 0.090 0.000 2.058 212 E HA -0.158 4.201 4.350 0.014 0.000 0.194 212 E C 2.281 178.937 176.600 0.093 0.000 0.997 212 E CA 1.192 57.650 56.400 0.096 0.000 0.801 212 E CB -0.342 29.441 29.700 0.138 0.000 0.746 212 E HN 0.614 nan 8.360 nan 0.000 0.450 213 A N 0.650 123.559 122.820 0.148 0.000 1.898 213 A HA -0.208 4.120 4.320 0.014 0.000 0.216 213 A C 2.047 179.663 177.584 0.053 0.000 1.181 213 A CA 1.336 53.501 52.037 0.213 0.000 0.620 213 A CB -0.779 18.468 19.000 0.412 0.000 0.819 213 A HN 0.401 nan 8.150 nan 0.000 0.442 214 Y N 1.126 121.149 120.300 -0.460 0.000 2.165 214 Y HA -0.239 4.317 4.550 0.010 0.000 0.286 214 Y C 1.786 177.467 175.900 -0.364 0.000 1.155 214 Y CA 2.180 59.711 58.100 -0.949 0.000 1.164 214 Y CB -0.077 37.827 38.460 -0.927 0.000 0.978 214 Y HN 0.350 nan 8.280 nan 0.000 0.513 215 D N -0.219 120.161 120.400 -0.034 0.000 2.183 215 D HA -0.134 4.514 4.640 0.014 0.000 0.203 215 D C 2.087 178.354 176.300 -0.056 0.000 0.969 215 D CA 0.986 54.975 54.000 -0.017 0.000 0.842 215 D CB -0.339 40.483 40.800 0.038 0.000 0.957 215 D HN 0.376 nan 8.370 nan 0.000 0.484 216 L N 0.602 121.812 121.223 -0.022 0.000 2.044 216 L HA -0.093 4.256 4.340 0.014 0.000 0.205 216 L C 2.176 179.054 176.870 0.013 0.000 1.075 216 L CA 1.260 56.104 54.840 0.006 0.000 0.747 216 L CB -0.524 41.568 42.059 0.054 0.000 0.903 216 L HN -0.158 nan 8.230 nan 0.000 0.435 217 V N -0.582 119.365 119.914 0.054 0.000 2.343 217 V HA -0.302 3.827 4.120 0.014 0.000 0.247 217 V C 2.490 178.595 176.094 0.018 0.000 1.051 217 V CA 2.163 64.559 62.300 0.161 0.000 1.036 217 V CB -1.137 30.823 31.823 0.228 0.000 0.654 217 V HN 0.535 nan 8.190 nan 0.000 0.451 218 T N -0.443 114.003 114.554 -0.180 0.000 2.652 218 T HA -0.296 4.063 4.350 0.014 0.000 0.267 218 T C 1.951 176.597 174.700 -0.089 0.000 1.039 218 T CA 1.952 63.944 62.100 -0.179 0.000 1.153 218 T CB -0.280 68.451 68.868 -0.229 0.000 0.863 218 T HN 0.562 nan 8.240 nan 0.000 0.428 219 Q N 0.164 119.914 119.800 -0.084 0.000 2.124 219 Q HA -0.055 4.293 4.340 0.014 0.000 0.202 219 Q C 2.344 178.263 176.000 -0.134 0.000 0.977 219 Q CA 1.238 56.991 55.803 -0.083 0.000 0.850 219 Q CB -0.068 28.630 28.738 -0.067 0.000 0.901 219 Q HN 0.388 nan 8.270 nan 0.000 0.429 220 K N -0.677 119.600 120.400 -0.205 0.000 2.166 220 K HA -0.041 4.287 4.320 0.014 0.000 0.201 220 K C 0.739 176.942 176.600 -0.663 0.000 1.052 220 K CA 0.765 56.770 56.287 -0.471 0.000 0.969 220 K CB 0.386 32.506 32.500 -0.632 0.000 0.761 220 K HN 0.165 nan 8.250 nan 0.000 0.459 221 Y N -0.677 119.608 120.300 -0.027 0.000 2.500 221 Y HA 0.328 4.887 4.550 0.015 0.000 0.246 221 Y C 0.449 176.332 175.900 -0.028 0.000 1.146 221 Y CA -0.076 58.010 58.100 -0.022 0.000 1.230 221 Y CB 1.746 40.198 38.460 -0.013 0.000 1.214 221 Y HN 0.164 nan 8.280 nan 0.000 0.526 222 G N 1.162 109.990 108.800 0.048 0.000 2.619 222 G HA2 -0.238 3.730 3.960 0.014 0.000 0.686 222 G HA3 -0.238 3.730 3.960 0.014 0.000 0.686 222 G C 0.262 175.161 174.900 -0.003 0.000 1.256 222 G CA -0.110 45.000 45.100 0.017 0.000 0.826 222 G HN 0.271 nan 8.290 nan 0.000 0.619 223 E N 0.120 120.312 120.200 -0.013 0.000 2.110 223 E HA -0.010 4.349 4.350 0.014 0.000 0.193 223 E C 2.682 179.286 176.600 0.007 0.000 0.988 223 E CA 1.966 58.352 56.400 -0.023 0.000 0.804 223 E CB -0.242 29.468 29.700 0.017 0.000 0.745 223 E HN 1.131 nan 8.360 nan 0.000 0.458 224 A N 1.266 124.103 122.820 0.028 0.000 1.902 224 A HA -0.207 4.122 4.320 0.014 0.000 0.217 224 A C 2.122 179.735 177.584 0.049 0.000 1.181 224 A CA 1.854 53.917 52.037 0.043 0.000 0.623 224 A CB -0.440 18.584 19.000 0.039 0.000 0.818 224 A HN 0.192 nan 8.150 nan 0.000 0.443 225 K N -0.126 120.302 120.400 0.047 0.000 2.097 225 K HA 0.057 4.385 4.320 0.014 0.000 0.205 225 K C 2.026 178.670 176.600 0.073 0.000 1.050 225 K CA 1.337 57.654 56.287 0.050 0.000 0.938 225 K CB -0.404 32.131 32.500 0.058 0.000 0.718 225 K HN 0.321 nan 8.250 nan 0.000 0.442 226 A N 0.719 123.550 122.820 0.017 0.000 1.883 226 A HA -0.247 4.081 4.320 0.014 0.000 0.217 226 A C 2.088 179.788 177.584 0.194 0.000 1.186 226 A CA 1.828 53.833 52.037 -0.054 0.000 0.624 226 A CB -0.646 17.925 19.000 -0.714 0.000 0.822 226 A HN 0.500 nan 8.150 nan 0.000 0.444 227 Q N -0.990 118.907 119.800 0.161 0.000 2.084 227 Q HA -0.200 4.148 4.340 0.014 0.000 0.202 227 Q C 2.171 178.283 176.000 0.187 0.000 0.978 227 Q CA 1.538 57.482 55.803 0.236 0.000 0.844 227 Q CB -0.159 28.673 28.738 0.157 0.000 0.898 227 Q HN 0.840 nan 8.270 nan 0.000 0.426 228 E N 0.589 120.865 120.200 0.126 0.000 2.051 228 E HA -0.199 4.160 4.350 0.014 0.000 0.192 228 E C 1.843 178.485 176.600 0.070 0.000 0.991 228 E CA 0.932 57.380 56.400 0.082 0.000 0.799 228 E CB 0.038 29.771 29.700 0.055 0.000 0.748 228 E HN 0.337 nan 8.360 nan 0.000 0.449 229 L N -0.689 120.583 121.223 0.080 0.000 2.270 229 L HA -0.028 4.320 4.340 0.014 0.000 0.210 229 L C 1.794 178.566 176.870 -0.163 0.000 1.104 229 L CA 0.527 55.326 54.840 -0.068 0.000 0.804 229 L CB -0.107 41.852 42.059 -0.167 0.000 0.937 229 L HN 0.144 nan 8.230 nan 0.000 0.450 230 F N -1.105 118.902 119.950 0.095 0.000 2.717 230 F HA 0.193 4.726 4.527 0.011 0.000 0.295 230 F C 1.814 177.663 175.800 0.082 0.000 1.117 230 F CA 0.371 58.449 58.000 0.130 0.000 1.361 230 F CB 0.387 39.567 39.000 0.301 0.000 1.112 230 F HN -0.125 nan 8.300 nan 0.000 0.594 231 I N -1.562 119.145 120.570 0.227 0.000 3.669 231 I HA 0.010 4.188 4.170 0.014 0.000 0.255 231 I C 1.373 177.523 176.117 0.055 0.000 1.144 231 I CA 0.110 61.485 61.300 0.126 0.000 1.447 231 I CB -0.158 37.921 38.000 0.132 0.000 1.622 231 I HN -0.239 nan 8.210 nan 0.000 0.435 232 D N 1.764 122.198 120.400 0.057 0.000 2.097 232 D HA -0.118 4.530 4.640 0.014 0.000 0.197 232 D C 1.689 177.974 176.300 -0.026 0.000 0.984 232 D CA 1.425 55.437 54.000 0.019 0.000 0.826 232 D CB -0.363 40.456 40.800 0.033 0.000 0.973 232 D HN 0.214 nan 8.370 nan 0.000 0.460 233 N N 0.522 119.201 118.700 -0.035 0.000 2.106 233 N HA -0.074 4.675 4.740 0.014 0.000 0.188 233 N C -1.100 174.309 175.510 -0.169 0.000 1.029 233 N CA 1.008 53.995 53.050 -0.105 0.000 0.848 233 N CB -1.390 37.053 38.487 -0.074 0.000 1.007 233 N HN 0.197 nan 8.380 nan 0.000 0.423 234 P HA -0.100 nan 4.420 nan 0.000 0.217 234 P C 1.389 178.611 177.300 -0.130 0.000 1.150 234 P CA 1.200 64.216 63.100 -0.139 0.000 0.832 234 P CB 0.072 31.728 31.700 -0.073 0.000 0.787 235 R N 0.610 121.062 120.500 -0.081 0.000 2.081 235 R HA -0.116 4.233 4.340 0.014 0.000 0.235 235 R C 2.013 178.261 176.300 -0.087 0.000 1.131 235 R CA 1.635 57.697 56.100 -0.063 0.000 0.960 235 R CB -0.327 29.956 30.300 -0.028 0.000 0.856 235 R HN 0.052 nan 8.270 nan 0.000 0.436 236 K N 0.199 120.531 120.400 -0.114 0.000 2.063 236 K HA -0.141 4.187 4.320 0.014 0.000 0.208 236 K C 2.106 178.604 176.600 -0.170 0.000 1.048 236 K CA 1.824 58.042 56.287 -0.115 0.000 0.928 236 K CB -0.221 32.204 32.500 -0.125 0.000 0.713 236 K HN 0.217 nan 8.250 nan 0.000 0.442 237 I N 0.618 120.957 120.570 -0.386 0.000 2.118 237 I HA -0.323 3.855 4.170 0.014 0.000 0.241 237 I C 2.234 178.230 176.117 -0.202 0.000 1.070 237 I CA 1.252 62.178 61.300 -0.623 0.000 1.327 237 I CB -0.335 37.208 38.000 -0.763 0.000 1.034 237 I HN -0.048 nan 8.210 nan 0.000 0.405 238 V N 0.514 120.342 119.914 -0.143 0.000 2.469 238 V HA -0.259 3.869 4.120 0.014 0.000 0.251 238 V C 1.966 178.052 176.094 -0.013 0.000 1.064 238 V CA 1.442 63.707 62.300 -0.058 0.000 1.066 238 V CB -0.401 31.395 31.823 -0.045 0.000 0.667 238 V HN 0.418 nan 8.190 nan 0.000 0.461 239 M N -0.716 118.876 119.600 -0.014 0.000 2.453 239 M HA 0.231 4.719 4.480 0.014 0.000 0.239 239 M C 0.773 177.095 176.300 0.037 0.000 1.151 239 M CA 0.120 55.426 55.300 0.009 0.000 0.989 239 M CB -1.088 31.512 32.600 0.001 0.000 1.548 239 M HN 0.380 nan 8.290 nan 0.000 0.479 240 D N 2.607 123.056 120.400 0.082 0.000 2.708 240 D HA -0.188 4.460 4.640 0.014 0.000 0.236 240 D C -0.536 175.828 176.300 0.106 0.000 1.146 240 D CA 0.862 54.943 54.000 0.134 0.000 0.662 240 D CB -0.490 40.345 40.800 0.058 0.000 1.059 240 D HN 0.507 nan 8.370 nan 0.000 0.428 241 Q N -0.328 119.546 119.800 0.123 0.000 2.266 241 Q HA 0.608 4.956 4.340 0.014 0.000 0.261 241 Q C 0.252 176.318 176.000 0.111 0.000 0.985 241 Q CA -1.087 54.759 55.803 0.072 0.000 0.873 241 Q CB 1.453 30.206 28.738 0.026 0.000 1.306 241 Q HN 0.255 nan 8.270 nan 0.000 0.447 242 L N 2.296 123.555 121.223 0.059 0.000 2.490 242 L HA 0.174 4.522 4.340 0.014 0.000 0.274 242 L C -0.004 176.882 176.870 0.026 0.000 1.201 242 L CA 0.483 55.359 54.840 0.061 0.000 0.869 242 L CB 0.101 42.186 42.059 0.043 0.000 1.123 242 L HN 0.479 nan 8.230 nan 0.000 0.484 243 I N 0.000 120.554 120.570 -0.027 0.000 2.984 243 I HA 0.000 4.178 4.170 0.014 0.000 0.288 243 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 243 I CB 0.000 37.727 38.000 -0.454 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494