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 2gsz_1_A DATA FIRST_RESID 12 DATA SEQUENCE ELKILEIIKE AIELGASDIH LTAGAPPAVR IDGYIKFLKD FPRLTPEDTQ DATA SEQUENCE KLAYSVXSEK HRQKLEENGQ VDFSFGVRGV GRFRANVFYQ RGSVAAALRS DATA SEQUENCE LPAEIPEFKK LGLPDKVLEL CHRKXGLILV TGPTGSGKST TIASXIDYIN DATA SEQUENCE QTKSYHIITI EDPIEYVFKH KKSIVNQREV GEDTKSFADA LRAALREDPD DATA SEQUENCE VIFVGEXRDL ETVETALRAA ETGHLVFGTL HTNTAIDTIH RIVDIFPLNQ DATA SEQUENCE QEQVRIVLSF ILQGIISQRL LPKIGGGRVL AYELLIPNTA IRNLIRENKL DATA SEQUENCE QQVYSLXQXX XXXXXXQTXN QTLYKLYKQG LITLEDAXEA SPDPKELER 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.333 176.600 -0.444 0.000 1.382 12 E CA 0.000 56.039 56.400 -0.602 0.000 0.976 12 E CB 0.000 29.280 29.700 -0.701 0.000 0.812 13 L N 1.952 123.011 121.223 -0.273 0.000 2.556 13 L HA 0.463 4.802 4.340 -0.000 0.000 0.245 13 L C -0.930 175.886 176.870 -0.089 0.000 1.174 13 L CA -0.031 54.702 54.840 -0.178 0.000 1.117 13 L CB 0.053 42.019 42.059 -0.154 0.000 1.409 13 L HN 0.204 nan 8.230 nan 0.000 0.411 14 K N 1.775 122.140 120.400 -0.058 0.000 2.358 14 K HA 0.239 4.559 4.320 -0.000 0.000 0.260 14 K C 1.024 177.623 176.600 -0.002 0.000 0.956 14 K CA -0.420 55.858 56.287 -0.015 0.000 0.834 14 K CB 2.592 35.097 32.500 0.010 0.000 1.102 14 K HN 0.252 nan 8.250 nan 0.000 0.431 15 I N 3.113 123.686 120.570 0.005 0.000 2.145 15 I HA -0.334 3.836 4.170 -0.000 0.000 0.244 15 I C 1.653 177.790 176.117 0.032 0.000 1.075 15 I CA 1.531 62.838 61.300 0.012 0.000 1.332 15 I CB 0.006 38.022 38.000 0.026 0.000 1.033 15 I HN 0.581 nan 8.210 nan 0.000 0.410 16 L N 0.757 122.015 121.223 0.057 0.000 2.151 16 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 16 L C 2.250 179.151 176.870 0.053 0.000 1.084 16 L CA 2.208 57.090 54.840 0.070 0.000 0.764 16 L CB -0.686 41.416 42.059 0.071 0.000 0.891 16 L HN 0.443 nan 8.230 nan 0.000 0.435 17 E N -1.717 118.507 120.200 0.040 0.000 2.476 17 E HA 0.073 4.422 4.350 -0.000 0.000 0.199 17 E C 2.006 178.627 176.600 0.034 0.000 1.021 17 E CA 0.026 56.453 56.400 0.046 0.000 0.907 17 E CB 0.201 29.936 29.700 0.058 0.000 0.974 17 E HN 0.574 nan 8.360 nan 0.000 0.489 18 I N 0.181 120.757 120.570 0.011 0.000 3.228 18 I HA -0.066 4.104 4.170 -0.000 0.000 0.279 18 I C 1.975 178.076 176.117 -0.026 0.000 1.221 18 I CA 0.345 61.642 61.300 -0.005 0.000 1.458 18 I CB 0.159 38.145 38.000 -0.024 0.000 1.105 18 I HN 0.094 nan 8.210 nan 0.000 0.445 19 I N 0.996 121.546 120.570 -0.033 0.000 2.315 19 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 19 I C 2.602 178.725 176.117 0.010 0.000 1.117 19 I CA 1.308 62.572 61.300 -0.060 0.000 1.404 19 I CB -0.171 37.791 38.000 -0.063 0.000 1.071 19 I HN 0.151 nan 8.210 nan 0.000 0.419 20 K N 0.903 121.323 120.400 0.034 0.000 2.001 20 K HA -0.251 4.068 4.320 -0.000 0.000 0.214 20 K C 1.812 178.437 176.600 0.041 0.000 1.050 20 K CA 1.808 58.123 56.287 0.046 0.000 0.934 20 K CB -0.097 32.433 32.500 0.050 0.000 0.718 20 K HN 0.287 nan 8.250 nan 0.000 0.443 21 E N -0.757 119.466 120.200 0.038 0.000 2.516 21 E HA -0.096 4.253 4.350 -0.000 0.000 0.199 21 E C 1.372 177.988 176.600 0.026 0.000 1.069 21 E CA 0.300 56.723 56.400 0.037 0.000 0.876 21 E CB 0.213 29.941 29.700 0.048 0.000 0.843 21 E HN 0.369 nan 8.360 nan 0.000 0.530 22 A N 0.714 123.543 122.820 0.014 0.000 1.903 22 A HA -0.074 4.245 4.320 -0.000 0.000 0.213 22 A C 2.016 179.615 177.584 0.026 0.000 1.185 22 A CA 0.612 52.650 52.037 0.002 0.000 0.628 22 A CB -0.177 18.794 19.000 -0.048 0.000 0.830 22 A HN 0.207 nan 8.150 nan 0.000 0.446 23 I N -0.623 119.976 120.570 0.048 0.000 2.876 23 I HA 0.020 4.190 4.170 -0.000 0.000 0.264 23 I C 2.008 178.151 176.117 0.043 0.000 1.204 23 I CA 1.321 62.658 61.300 0.061 0.000 1.485 23 I CB -0.519 37.535 38.000 0.091 0.000 1.103 23 I HN 0.483 nan 8.210 nan 0.000 0.446 24 E N 2.354 122.577 120.200 0.038 0.000 2.058 24 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 24 E C 2.001 178.618 176.600 0.029 0.000 0.997 24 E CA 1.551 57.970 56.400 0.032 0.000 0.801 24 E CB -0.229 29.491 29.700 0.032 0.000 0.746 24 E HN 0.592 nan 8.360 nan 0.000 0.450 25 L N 0.381 121.622 121.223 0.030 0.000 2.610 25 L HA 0.110 4.449 4.340 -0.000 0.000 0.232 25 L C 0.926 177.813 176.870 0.028 0.000 1.149 25 L CA 0.396 55.254 54.840 0.029 0.000 0.872 25 L CB -0.188 41.888 42.059 0.029 0.000 0.992 25 L HN 0.434 nan 8.230 nan 0.000 0.447 26 G N 0.864 109.682 108.800 0.030 0.000 2.422 26 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.290 26 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.290 26 G C -0.002 174.916 174.900 0.031 0.000 1.059 26 G CA 0.034 45.151 45.100 0.030 0.000 1.242 26 G HN 0.475 nan 8.290 nan 0.000 0.520 27 A N 0.438 123.279 122.820 0.035 0.000 2.312 27 A HA 0.920 5.240 4.320 -0.000 0.000 0.328 27 A C 1.362 178.969 177.584 0.039 0.000 1.158 27 A CA 0.683 52.739 52.037 0.031 0.000 0.821 27 A CB 1.176 20.187 19.000 0.019 0.000 1.170 27 A HN 1.788 nan 8.150 nan 0.000 0.490 28 S N 0.622 116.340 115.700 0.030 0.000 2.441 28 S HA 0.163 4.633 4.470 -0.000 0.000 0.224 28 S C 0.090 174.711 174.600 0.034 0.000 1.043 28 S CA 0.990 59.209 58.200 0.033 0.000 0.948 28 S CB -0.188 63.023 63.200 0.018 0.000 0.810 28 S HN 0.685 nan 8.310 nan 0.000 0.504 29 D N 0.138 120.554 120.400 0.027 0.000 2.661 29 D HA 0.624 5.264 4.640 -0.000 0.000 0.228 29 D C -1.208 175.089 176.300 -0.005 0.000 1.183 29 D CA -0.589 53.418 54.000 0.011 0.000 0.844 29 D CB 2.229 43.085 40.800 0.093 0.000 1.555 29 D HN 0.432 nan 8.370 nan 0.000 0.453 30 I N -1.600 118.911 120.570 -0.097 0.000 2.603 30 I HA 0.614 4.784 4.170 -0.000 0.000 0.300 30 I C -1.127 174.905 176.117 -0.140 0.000 1.017 30 I CA -0.122 61.130 61.300 -0.080 0.000 1.098 30 I CB 1.792 39.706 38.000 -0.144 0.000 1.279 30 I HN 0.263 nan 8.210 nan 0.000 0.437 31 H N 5.937 124.965 119.070 -0.070 0.000 2.759 31 H HA 0.586 5.142 4.556 -0.000 0.000 0.354 31 H C -1.288 174.008 175.328 -0.053 0.000 1.074 31 H CA -0.561 55.457 56.048 -0.051 0.000 1.226 31 H CB 2.211 31.946 29.762 -0.045 0.000 1.648 31 H HN 0.525 nan 8.280 nan 0.000 0.529 32 L N 1.521 122.764 121.223 0.033 0.000 2.330 32 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 32 L C 0.518 177.383 176.870 -0.008 0.000 1.013 32 L CA -0.574 54.264 54.840 -0.002 0.000 0.816 32 L CB 2.206 44.229 42.059 -0.060 0.000 1.287 32 L HN 0.491 nan 8.230 nan 0.000 0.435 33 T N -0.910 113.642 114.554 -0.003 0.000 2.739 33 T HA 0.538 4.888 4.350 -0.000 0.000 0.303 33 T C 0.400 175.088 174.700 -0.020 0.000 1.389 33 T CA 0.415 62.499 62.100 -0.026 0.000 1.001 33 T CB 1.761 70.641 68.868 0.021 0.000 1.436 33 T HN 0.653 nan 8.240 nan 0.000 0.500 34 A N 0.682 123.485 122.820 -0.029 0.000 1.840 34 A HA 0.282 4.602 4.320 -0.000 0.000 0.214 34 A C 2.171 179.750 177.584 -0.008 0.000 1.198 34 A CA 1.962 53.984 52.037 -0.025 0.000 0.608 34 A CB -1.369 17.615 19.000 -0.027 0.000 0.839 34 A HN 1.029 nan 8.150 nan 0.000 0.443 35 G N -1.250 107.552 108.800 0.003 0.000 2.679 35 G HA2 0.383 4.343 3.960 -0.000 0.000 0.212 35 G HA3 0.383 4.343 3.960 -0.000 0.000 0.212 35 G C 0.492 175.389 174.900 -0.006 0.000 1.137 35 G CA 1.117 46.217 45.100 -0.000 0.000 0.787 35 G HN 0.914 nan 8.290 nan 0.000 0.534 36 A N -0.405 122.426 122.820 0.017 0.000 2.475 36 A HA 0.922 5.242 4.320 -0.000 0.000 0.281 36 A C -2.852 174.759 177.584 0.047 0.000 1.263 36 A CA -1.483 50.563 52.037 0.015 0.000 0.776 36 A CB 1.388 20.450 19.000 0.104 0.000 1.347 36 A HN 0.021 nan 8.150 nan 0.000 0.443 37 P HA 0.493 nan 4.420 nan 0.000 0.283 37 P C -2.811 174.608 177.300 0.199 0.000 1.271 37 P CA -1.933 61.232 63.100 0.107 0.000 0.841 37 P CB -0.327 31.426 31.700 0.089 0.000 1.122 38 P HA 0.092 nan 4.420 nan 0.000 0.263 38 P C -0.620 176.736 177.300 0.094 0.000 1.175 38 P CA 0.951 64.098 63.100 0.079 0.000 0.761 38 P CB -0.010 31.709 31.700 0.032 0.000 0.794 39 A N 2.902 125.740 122.820 0.030 0.000 2.355 39 A HA 0.702 5.021 4.320 -0.000 0.000 0.324 39 A C -1.013 176.542 177.584 -0.048 0.000 1.117 39 A CA -0.577 51.400 52.037 -0.099 0.000 0.785 39 A CB 1.340 20.190 19.000 -0.250 0.000 1.254 39 A HN 0.352 nan 8.150 nan 0.000 0.453 40 V N 1.753 121.618 119.914 -0.082 0.000 2.709 40 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 40 V C 0.016 176.086 176.094 -0.040 0.000 1.062 40 V CA -0.704 61.580 62.300 -0.026 0.000 0.901 40 V CB 1.924 33.739 31.823 -0.013 0.000 1.003 40 V HN 0.959 nan 8.190 nan 0.000 0.425 41 R N 4.023 124.526 120.500 0.005 0.000 2.234 41 R HA 0.622 4.962 4.340 -0.000 0.000 0.324 41 R C -1.347 174.958 176.300 0.008 0.000 1.054 41 R CA -0.301 55.795 56.100 -0.008 0.000 0.912 41 R CB 0.529 30.831 30.300 0.003 0.000 1.030 41 R HN 0.641 nan 8.270 nan 0.000 0.455 42 I N 4.874 125.456 120.570 0.020 0.000 2.411 42 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 42 I C -0.029 176.119 176.117 0.052 0.000 1.012 42 I CA -0.309 61.013 61.300 0.037 0.000 1.119 42 I CB 1.913 39.942 38.000 0.049 0.000 1.261 42 I HN 0.718 nan 8.210 nan 0.000 0.448 43 D N 4.370 124.777 120.400 0.012 0.000 2.202 43 D HA -0.167 4.473 4.640 -0.000 0.000 0.165 43 D C 1.154 177.365 176.300 -0.148 0.000 1.170 43 D CA 2.076 56.065 54.000 -0.018 0.000 1.110 43 D CB -0.925 39.926 40.800 0.085 0.000 1.160 43 D HN 1.081 nan 8.370 nan 0.000 0.496 44 G N -1.138 107.553 108.800 -0.181 0.000 2.227 44 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.168 44 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.168 44 G C -0.264 174.367 174.900 -0.449 0.000 1.006 44 G CA 0.024 44.935 45.100 -0.315 0.000 0.684 44 G HN 0.312 nan 8.290 nan 0.000 0.489 45 Y N -0.108 120.171 120.300 -0.034 0.000 2.409 45 Y HA 0.768 5.318 4.550 -0.001 0.000 0.339 45 Y C 0.550 176.402 175.900 -0.080 0.000 1.033 45 Y CA -1.328 56.744 58.100 -0.048 0.000 1.094 45 Y CB 1.413 39.855 38.460 -0.030 0.000 1.210 45 Y HN 0.053 nan 8.280 nan 0.000 0.456 46 I N 3.283 123.874 120.570 0.036 0.000 2.336 46 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 46 I C -0.711 175.288 176.117 -0.197 0.000 0.991 46 I CA -0.559 60.662 61.300 -0.132 0.000 1.227 46 I CB 1.079 38.932 38.000 -0.246 0.000 1.366 46 I HN 0.419 nan 8.210 nan 0.000 0.466 47 K N 5.800 126.079 120.400 -0.201 0.000 2.345 47 K HA 0.538 4.858 4.320 -0.000 0.000 0.255 47 K C -1.241 175.239 176.600 -0.200 0.000 0.934 47 K CA -0.358 55.838 56.287 -0.151 0.000 0.801 47 K CB 1.235 33.737 32.500 0.003 0.000 1.137 47 K HN 0.188 nan 8.250 nan 0.000 0.424 48 F N 4.107 124.069 119.950 0.021 0.000 2.438 48 F HA 0.189 4.716 4.527 -0.001 0.000 0.360 48 F C 0.696 176.510 175.800 0.023 0.000 1.118 48 F CA -1.072 56.940 58.000 0.020 0.000 1.164 48 F CB -0.014 38.994 39.000 0.014 0.000 1.131 48 F HN 0.310 nan 8.300 nan 0.000 0.527 49 L N 2.623 123.944 121.223 0.162 0.000 2.511 49 L HA 0.248 4.588 4.340 -0.000 0.000 0.239 49 L C 1.384 178.331 176.870 0.128 0.000 1.400 49 L CA -0.315 54.598 54.840 0.122 0.000 1.226 49 L CB -0.634 41.474 42.059 0.081 0.000 1.475 49 L HN 0.604 nan 8.230 nan 0.000 0.428 50 K N -1.235 119.248 120.400 0.138 0.000 2.520 50 K HA -0.224 4.096 4.320 -0.000 0.000 0.197 50 K C 0.487 177.157 176.600 0.115 0.000 1.044 50 K CA 1.411 57.761 56.287 0.104 0.000 0.938 50 K CB -0.418 32.123 32.500 0.068 0.000 0.767 50 K HN 0.503 nan 8.250 nan 0.000 0.481 51 D N 0.403 120.875 120.400 0.120 0.000 2.248 51 D HA -0.215 4.425 4.640 -0.000 0.000 0.189 51 D C 1.305 177.735 176.300 0.216 0.000 1.011 51 D CA 2.131 56.208 54.000 0.129 0.000 0.868 51 D CB -0.073 40.794 40.800 0.112 0.000 0.931 51 D HN 0.480 nan 8.370 nan 0.000 0.449 52 F N -1.447 118.516 119.950 0.022 0.000 2.212 52 F HA 0.222 4.749 4.527 -0.000 0.000 0.262 52 F C -1.905 173.905 175.800 0.017 0.000 0.906 52 F CA -1.045 56.965 58.000 0.016 0.000 1.127 52 F CB 0.241 39.250 39.000 0.014 0.000 1.178 52 F HN -0.261 nan 8.300 nan 0.000 0.779 53 P HA -0.053 nan 4.420 nan 0.000 0.259 53 P C -0.736 176.528 177.300 -0.060 0.000 1.163 53 P CA 0.665 63.677 63.100 -0.147 0.000 0.760 53 P CB 0.371 32.035 31.700 -0.059 0.000 0.762 54 R N 2.468 122.912 120.500 -0.094 0.000 2.546 54 R HA 0.301 4.641 4.340 -0.000 0.000 0.266 54 R C -0.049 176.234 176.300 -0.029 0.000 1.086 54 R CA -1.129 54.949 56.100 -0.036 0.000 1.160 54 R CB 0.298 30.576 30.300 -0.037 0.000 1.138 54 R HN 0.290 nan 8.270 nan 0.000 0.567 55 L N 2.397 123.607 121.223 -0.022 0.000 2.852 55 L HA -0.095 4.245 4.340 -0.000 0.000 0.281 55 L C 0.226 177.081 176.870 -0.025 0.000 1.110 55 L CA 1.113 55.939 54.840 -0.023 0.000 1.030 55 L CB -0.729 41.309 42.059 -0.036 0.000 1.405 55 L HN 0.575 nan 8.230 nan 0.000 0.464 56 T N 5.244 119.786 114.554 -0.020 0.000 2.928 56 T HA 0.167 4.516 4.350 -0.000 0.000 0.305 56 T C -1.692 172.987 174.700 -0.035 0.000 1.035 56 T CA -1.106 60.974 62.100 -0.034 0.000 1.145 56 T CB 0.283 69.132 68.868 -0.032 0.000 0.963 56 T HN 0.396 nan 8.240 nan 0.000 0.545 57 P HA 0.044 nan 4.420 nan 0.000 0.317 57 P C 0.909 178.187 177.300 -0.037 0.000 1.316 57 P CA -0.326 62.752 63.100 -0.037 0.000 0.744 57 P CB 0.516 32.191 31.700 -0.040 0.000 1.521 58 E N -0.336 119.844 120.200 -0.035 0.000 2.516 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 58 E C -0.438 176.132 176.600 -0.051 0.000 1.069 58 E CA 0.670 57.048 56.400 -0.037 0.000 0.876 58 E CB -0.499 29.186 29.700 -0.026 0.000 0.843 58 E HN 0.246 nan 8.360 nan 0.000 0.530 59 D N 0.265 120.633 120.400 -0.053 0.000 3.071 59 D HA 0.005 4.644 4.640 -0.000 0.000 0.259 59 D C 0.816 177.080 176.300 -0.060 0.000 1.331 59 D CA 0.102 54.065 54.000 -0.062 0.000 0.861 59 D CB 0.804 41.567 40.800 -0.061 0.000 1.059 59 D HN 0.127 nan 8.370 nan 0.000 0.486 60 T N -3.062 111.454 114.554 -0.064 0.000 3.072 60 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 60 T C 1.771 176.438 174.700 -0.055 0.000 1.127 60 T CA 0.402 62.462 62.100 -0.067 0.000 1.107 60 T CB 0.160 68.974 68.868 -0.089 0.000 0.910 60 T HN 0.066 nan 8.240 nan 0.000 0.513 61 Q N 1.825 121.591 119.800 -0.057 0.000 1.967 61 Q HA -0.199 4.141 4.340 -0.000 0.000 0.210 61 Q C 2.310 178.323 176.000 0.023 0.000 1.005 61 Q CA 1.922 57.709 55.803 -0.026 0.000 0.862 61 Q CB -0.254 28.423 28.738 -0.102 0.000 0.939 61 Q HN 0.588 nan 8.270 nan 0.000 0.417 62 K N 0.161 120.532 120.400 -0.047 0.000 2.113 62 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 62 K C 2.348 178.965 176.600 0.028 0.000 1.047 62 K CA 1.186 57.458 56.287 -0.025 0.000 0.928 62 K CB -0.272 32.198 32.500 -0.050 0.000 0.716 62 K HN 0.201 nan 8.250 nan 0.000 0.446 63 L N 0.401 121.626 121.223 0.002 0.000 2.017 63 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 63 L C 2.610 179.477 176.870 -0.005 0.000 1.073 63 L CA 1.485 56.320 54.840 -0.008 0.000 0.745 63 L CB -0.497 41.540 42.059 -0.035 0.000 0.894 63 L HN 0.186 nan 8.230 nan 0.000 0.432 64 A N -1.440 121.378 122.820 -0.004 0.000 1.898 64 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 64 A C 2.110 179.680 177.584 -0.023 0.000 1.183 64 A CA 0.868 52.879 52.037 -0.043 0.000 0.622 64 A CB -0.916 18.043 19.000 -0.069 0.000 0.824 64 A HN 0.353 nan 8.150 nan 0.000 0.444 65 Y N 1.724 121.974 120.300 -0.082 0.000 2.283 65 Y HA -0.285 4.265 4.550 -0.000 0.000 0.285 65 Y C 2.932 178.804 175.900 -0.047 0.000 1.176 65 Y CA 1.887 59.948 58.100 -0.065 0.000 1.229 65 Y CB -0.052 38.376 38.460 -0.054 0.000 0.975 65 Y HN 0.504 nan 8.280 nan 0.000 0.537 66 S N -1.808 113.945 115.700 0.088 0.000 2.522 66 S HA 0.047 4.517 4.470 -0.000 0.000 0.227 66 S C 0.727 175.343 174.600 0.027 0.000 0.986 66 S CA 0.102 58.337 58.200 0.058 0.000 0.929 66 S CB -0.658 62.572 63.200 0.050 0.000 0.769 66 S HN 0.003 nan 8.310 nan 0.000 0.529 70 E N 1.370 121.499 120.200 -0.119 0.000 2.130 70 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 70 E C 1.382 177.878 176.600 -0.174 0.000 0.998 70 E CA 1.195 57.526 56.400 -0.115 0.000 0.806 70 E CB -0.096 29.561 29.700 -0.073 0.000 0.738 70 E HN 0.461 nan 8.360 nan 0.000 0.459 71 K N -0.430 119.805 120.400 -0.276 0.000 2.280 71 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 71 K C 1.752 178.118 176.600 -0.391 0.000 1.047 71 K CA 0.874 56.950 56.287 -0.351 0.000 0.942 71 K CB -0.131 32.092 32.500 -0.462 0.000 0.739 71 K HN 0.420 nan 8.250 nan 0.000 0.457 72 H N -0.650 118.274 119.070 -0.244 0.000 2.476 72 H HA 0.150 4.706 4.556 -0.000 0.000 0.292 72 H C 1.676 176.828 175.328 -0.293 0.000 1.019 72 H CA 0.225 56.075 56.048 -0.331 0.000 1.330 72 H CB 0.385 29.778 29.762 -0.615 0.000 1.451 72 H HN 0.010 nan 8.280 nan 0.000 0.535 73 R N 0.945 121.321 120.500 -0.207 0.000 2.307 73 R HA -0.048 4.292 4.340 -0.000 0.000 0.199 73 R C 1.858 178.092 176.300 -0.109 0.000 1.000 73 R CA 0.408 56.340 56.100 -0.280 0.000 1.023 73 R CB 0.177 30.205 30.300 -0.452 0.000 0.908 73 R HN 0.421 nan 8.270 nan 0.000 0.473 74 Q N 1.485 121.235 119.800 -0.082 0.000 2.061 74 Q HA -0.057 4.283 4.340 -0.000 0.000 0.195 74 Q C 1.643 177.631 176.000 -0.020 0.000 0.967 74 Q CA 1.067 56.849 55.803 -0.035 0.000 0.829 74 Q CB 0.240 28.950 28.738 -0.047 0.000 0.900 74 Q HN 0.071 nan 8.270 nan 0.000 0.450 75 K N 0.783 121.163 120.400 -0.034 0.000 2.362 75 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 75 K C 1.952 178.565 176.600 0.022 0.000 1.046 75 K CA 0.274 56.559 56.287 -0.003 0.000 0.952 75 K CB -0.021 32.483 32.500 0.008 0.000 0.753 75 K HN 0.173 nan 8.250 nan 0.000 0.466 76 L N 1.149 122.382 121.223 0.017 0.000 2.552 76 L HA -0.057 4.283 4.340 -0.000 0.000 0.227 76 L C 1.624 178.589 176.870 0.158 0.000 1.146 76 L CA 1.260 56.150 54.840 0.085 0.000 0.858 76 L CB 0.092 42.174 42.059 0.038 0.000 0.969 76 L HN 0.010 nan 8.230 nan 0.000 0.451 77 E N -0.682 119.572 120.200 0.089 0.000 2.201 77 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 77 E C 1.787 178.393 176.600 0.010 0.000 0.957 77 E CA 0.484 56.916 56.400 0.054 0.000 0.858 77 E CB 0.010 29.738 29.700 0.047 0.000 0.816 77 E HN 0.567 nan 8.360 nan 0.000 0.475 78 E N 0.976 121.185 120.200 0.015 0.000 2.023 78 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 78 E C 0.510 177.115 176.600 0.010 0.000 1.003 78 E CA 1.053 57.457 56.400 0.006 0.000 0.809 78 E CB 0.146 29.851 29.700 0.008 0.000 0.755 78 E HN 0.110 nan 8.360 nan 0.000 0.449 79 N N -1.728 116.989 118.700 0.028 0.000 2.620 79 N HA 0.199 4.939 4.740 -0.000 0.000 0.307 79 N C 0.540 176.091 175.510 0.068 0.000 1.316 79 N CA 0.151 53.224 53.050 0.038 0.000 0.931 79 N CB 0.210 38.723 38.487 0.043 0.000 1.116 79 N HN 0.090 nan 8.380 nan 0.000 0.573 80 G N -1.487 107.372 108.800 0.099 0.000 3.393 80 G HA2 0.140 4.099 3.960 -0.000 0.000 0.255 80 G HA3 0.140 4.099 3.960 -0.000 0.000 0.255 80 G C -0.354 174.700 174.900 0.257 0.000 1.097 80 G CA -0.006 45.208 45.100 0.190 0.000 0.780 80 G HN 0.452 nan 8.290 nan 0.000 0.540 81 Q N -0.315 119.591 119.800 0.176 0.000 2.578 81 Q HA 0.520 4.860 4.340 -0.000 0.000 0.284 81 Q C -1.766 174.298 176.000 0.106 0.000 0.960 81 Q CA -0.787 55.119 55.803 0.172 0.000 0.809 81 Q CB 1.491 30.312 28.738 0.138 0.000 1.462 81 Q HN 0.353 nan 8.270 nan 0.000 0.392 82 V N -1.652 118.321 119.914 0.099 0.000 3.007 82 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 82 V C -1.179 174.994 176.094 0.132 0.000 1.120 82 V CA -0.778 61.561 62.300 0.066 0.000 0.980 82 V CB 2.302 34.097 31.823 -0.046 0.000 1.033 82 V HN 0.815 nan 8.190 nan 0.000 0.429 83 D N 2.215 122.701 120.400 0.144 0.000 2.542 83 D HA 0.705 5.345 4.640 -0.000 0.000 0.252 83 D C -0.950 175.486 176.300 0.226 0.000 1.222 83 D CA 0.132 54.236 54.000 0.175 0.000 0.895 83 D CB 2.060 42.920 40.800 0.100 0.000 1.207 83 D HN 0.681 nan 8.370 nan 0.000 0.558 84 F N -0.712 119.162 119.950 -0.127 0.000 2.923 84 F HA 0.735 5.262 4.527 -0.000 0.000 0.323 84 F C -1.263 174.529 175.800 -0.013 0.000 1.189 84 F CA -0.988 56.929 58.000 -0.137 0.000 0.930 84 F CB 1.323 40.034 39.000 -0.481 0.000 1.414 84 F HN 0.063 nan 8.300 nan 0.000 0.496 85 S N 0.898 116.545 115.700 -0.088 0.000 2.614 85 S HA 0.717 5.187 4.470 -0.000 0.000 0.275 85 S C -1.261 173.452 174.600 0.188 0.000 1.161 85 S CA -0.727 57.444 58.200 -0.047 0.000 0.969 85 S CB 1.155 64.345 63.200 -0.017 0.000 1.059 85 S HN 1.043 nan 8.310 nan 0.000 0.482 86 F N -0.389 119.489 119.950 -0.119 0.000 2.611 86 F HA 1.008 5.535 4.527 -0.000 0.000 0.324 86 F C 0.076 175.883 175.800 0.012 0.000 1.061 86 F CA -1.183 56.830 58.000 0.021 0.000 0.954 86 F CB 1.307 40.355 39.000 0.081 0.000 1.301 86 F HN 0.791 nan 8.300 nan 0.000 0.482 87 G N 0.875 109.594 108.800 -0.135 0.000 2.470 87 G HA2 0.545 4.505 3.960 -0.000 0.000 0.320 87 G HA3 0.545 4.505 3.960 -0.000 0.000 0.320 87 G C -1.770 173.019 174.900 -0.184 0.000 1.245 87 G CA -0.909 44.023 45.100 -0.279 0.000 0.935 87 G HN 0.640 nan 8.290 nan 0.000 0.476 88 V N 3.896 123.676 119.914 -0.223 0.000 2.334 88 V HA 0.223 4.343 4.120 -0.000 0.000 0.267 88 V C 1.618 177.673 176.094 -0.066 0.000 1.040 88 V CA -0.534 61.729 62.300 -0.061 0.000 0.866 88 V CB 1.051 32.889 31.823 0.025 0.000 1.019 88 V HN 0.889 nan 8.190 nan 0.000 0.468 89 R N 3.429 123.912 120.500 -0.028 0.000 2.152 89 R HA -0.115 4.224 4.340 -0.000 0.000 0.232 89 R C 2.240 178.525 176.300 -0.024 0.000 1.117 89 R CA 1.418 57.501 56.100 -0.029 0.000 0.981 89 R CB -0.320 29.977 30.300 -0.005 0.000 0.870 89 R HN 0.923 nan 8.270 nan 0.000 0.451 90 G N 0.119 108.916 108.800 -0.005 0.000 2.505 90 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 90 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 90 G C 1.176 176.071 174.900 -0.009 0.000 1.145 90 G CA 1.347 46.450 45.100 0.004 0.000 0.761 90 G HN 0.337 nan 8.290 nan 0.000 0.571 91 V N -1.328 118.568 119.914 -0.029 0.000 4.535 91 V HA 0.748 4.868 4.120 -0.000 0.000 0.173 91 V C 1.274 177.280 176.094 -0.146 0.000 1.036 91 V CA 1.335 63.603 62.300 -0.053 0.000 1.412 91 V CB 0.703 32.531 31.823 0.009 0.000 1.991 91 V HN 0.544 nan 8.190 nan 0.000 0.469 92 G N 0.028 108.653 108.800 -0.292 0.000 3.243 92 G HA2 0.629 4.588 3.960 -0.000 0.000 0.248 92 G HA3 0.629 4.588 3.960 -0.000 0.000 0.248 92 G C -1.230 173.281 174.900 -0.649 0.000 1.267 92 G CA -0.992 43.836 45.100 -0.453 0.000 0.906 92 G HN 0.508 nan 8.290 nan 0.000 0.592 93 R N -1.054 119.006 120.500 -0.734 0.000 2.778 93 R HA 0.658 4.998 4.340 -0.000 0.000 0.277 93 R C -1.410 174.339 176.300 -0.918 0.000 0.977 93 R CA -0.433 55.253 56.100 -0.689 0.000 0.950 93 R CB 1.962 32.033 30.300 -0.382 0.000 1.165 93 R HN 0.367 nan 8.270 nan 0.000 0.474 94 F N -0.142 119.523 119.950 -0.474 0.000 2.631 94 F HA 0.538 5.064 4.527 -0.000 0.000 0.328 94 F C 0.367 176.065 175.800 -0.171 0.000 1.067 94 F CA -1.091 56.715 58.000 -0.324 0.000 0.969 94 F CB 1.706 40.492 39.000 -0.356 0.000 1.332 94 F HN 0.001 nan 8.300 nan 0.000 0.490 95 R N 1.444 122.023 120.500 0.131 0.000 2.409 95 R HA 0.734 5.074 4.340 -0.000 0.000 0.313 95 R C -1.034 175.225 176.300 -0.069 0.000 0.953 95 R CA -0.361 55.728 56.100 -0.018 0.000 0.849 95 R CB 1.411 31.688 30.300 -0.038 0.000 1.171 95 R HN 0.826 nan 8.270 nan 0.000 0.458 96 A N 2.991 125.635 122.820 -0.293 0.000 2.247 96 A HA 0.557 4.877 4.320 -0.000 0.000 0.313 96 A C -0.235 177.255 177.584 -0.157 0.000 1.109 96 A CA -0.504 51.323 52.037 -0.351 0.000 0.890 96 A CB 0.869 19.344 19.000 -0.876 0.000 1.239 96 A HN 0.679 nan 8.150 nan 0.000 0.506 97 N N -0.078 118.616 118.700 -0.009 0.000 3.354 97 N HA 0.155 4.895 4.740 -0.000 0.000 0.196 97 N C -1.726 173.929 175.510 0.241 0.000 1.486 97 N CA -0.131 52.999 53.050 0.133 0.000 0.768 97 N CB 0.729 39.272 38.487 0.093 0.000 1.625 97 N HN 0.299 nan 8.380 nan 0.000 0.636 98 V N 3.364 123.401 119.914 0.205 0.000 2.649 98 V HA 0.614 4.734 4.120 -0.000 0.000 0.292 98 V C 0.018 176.247 176.094 0.225 0.000 1.055 98 V CA -0.010 62.347 62.300 0.095 0.000 1.023 98 V CB 0.219 32.036 31.823 -0.011 0.000 0.992 98 V HN 0.410 nan 8.190 nan 0.000 0.480 99 F N 2.250 122.174 119.950 -0.044 0.000 2.665 99 F HA 0.627 5.154 4.527 -0.000 0.000 0.308 99 F C -1.166 174.613 175.800 -0.036 0.000 1.112 99 F CA -1.786 56.211 58.000 -0.005 0.000 0.972 99 F CB 0.699 39.722 39.000 0.039 0.000 1.295 99 F HN 0.334 nan 8.300 nan 0.000 0.440 100 Y N 2.659 123.048 120.300 0.149 0.000 2.497 100 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 100 Y C 1.176 177.166 175.900 0.149 0.000 1.199 100 Y CA 0.745 58.893 58.100 0.080 0.000 1.425 100 Y CB 0.708 39.217 38.460 0.081 0.000 1.291 100 Y HN 0.791 nan 8.280 nan 0.000 0.562 101 Q N 2.138 122.054 119.800 0.193 0.000 2.282 101 Q HA 0.311 4.651 4.340 -0.000 0.000 0.193 101 Q C -0.328 175.758 176.000 0.144 0.000 0.742 101 Q CA -0.207 55.691 55.803 0.159 0.000 0.560 101 Q CB 0.705 29.449 28.738 0.009 0.000 2.766 101 Q HN 0.669 nan 8.270 nan 0.000 0.318 102 R N 0.192 120.749 120.500 0.095 0.000 2.937 102 R HA 0.314 4.654 4.340 -0.000 0.000 0.264 102 R C 0.234 176.589 176.300 0.092 0.000 1.334 102 R CA 0.612 56.764 56.100 0.086 0.000 1.516 102 R CB 0.232 30.568 30.300 0.060 0.000 1.187 102 R HN 0.841 nan 8.270 nan 0.000 0.609 103 G N 0.802 109.685 108.800 0.139 0.000 2.205 103 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.269 103 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.269 103 G C 0.199 175.220 174.900 0.203 0.000 0.977 103 G CA 1.054 46.253 45.100 0.165 0.000 0.652 103 G HN 0.587 nan 8.290 nan 0.000 0.539 104 S N -1.312 114.464 115.700 0.126 0.000 2.664 104 S HA 0.792 5.261 4.470 -0.000 0.000 0.304 104 S C 0.065 174.585 174.600 -0.134 0.000 1.099 104 S CA -0.104 58.104 58.200 0.012 0.000 1.003 104 S CB 2.591 65.782 63.200 -0.014 0.000 1.092 104 S HN 0.882 nan 8.310 nan 0.000 0.525 105 V N 1.464 121.237 119.914 -0.235 0.000 2.785 105 V HA 0.831 4.950 4.120 -0.000 0.000 0.300 105 V C 0.541 176.440 176.094 -0.325 0.000 1.062 105 V CA 0.066 62.142 62.300 -0.373 0.000 1.029 105 V CB 0.827 32.460 31.823 -0.316 0.000 1.024 105 V HN 1.268 nan 8.190 nan 0.000 0.477 106 A N 2.602 125.139 122.820 -0.471 0.000 2.589 106 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 106 A C -0.653 176.587 177.584 -0.574 0.000 1.062 106 A CA 0.014 51.749 52.037 -0.503 0.000 0.686 106 A CB 1.741 20.365 19.000 -0.626 0.000 1.282 106 A HN 1.489 nan 8.150 nan 0.000 0.404 107 A N 0.062 122.692 122.820 -0.316 0.000 2.483 107 A HA 1.055 5.375 4.320 -0.000 0.000 0.286 107 A C -0.316 177.202 177.584 -0.110 0.000 1.207 107 A CA -0.286 51.646 52.037 -0.175 0.000 0.764 107 A CB 1.497 20.414 19.000 -0.138 0.000 1.341 107 A HN 2.629 nan 8.150 nan 0.000 0.428 108 A N 0.555 123.309 122.820 -0.110 0.000 2.611 108 A HA 0.580 4.900 4.320 -0.000 0.000 0.282 108 A C -1.246 176.191 177.584 -0.246 0.000 1.114 108 A CA -0.240 51.612 52.037 -0.308 0.000 0.800 108 A CB 0.056 18.922 19.000 -0.224 0.000 1.325 108 A HN 0.706 nan 8.150 nan 0.000 0.411 109 L N 2.411 123.472 121.223 -0.269 0.000 2.289 109 L HA 0.597 4.937 4.340 -0.000 0.000 0.285 109 L C 0.697 177.474 176.870 -0.155 0.000 1.049 109 L CA -0.516 54.215 54.840 -0.181 0.000 0.804 109 L CB 1.484 43.411 42.059 -0.220 0.000 1.195 109 L HN 0.714 nan 8.230 nan 0.000 0.428 110 R N 0.908 121.388 120.500 -0.035 0.000 2.691 110 R HA 0.479 4.819 4.340 -0.000 0.000 0.259 110 R C -0.371 176.075 176.300 0.243 0.000 1.048 110 R CA -0.701 55.423 56.100 0.039 0.000 1.086 110 R CB 1.892 32.201 30.300 0.015 0.000 1.166 110 R HN 0.551 nan 8.270 nan 0.000 0.526 111 S N 0.963 116.779 115.700 0.194 0.000 2.580 111 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 111 S C -0.550 174.053 174.600 0.004 0.000 1.329 111 S CA -0.341 57.976 58.200 0.194 0.000 1.036 111 S CB 0.424 63.688 63.200 0.107 0.000 0.919 111 S HN 0.265 nan 8.310 nan 0.000 0.515 112 L N 4.525 125.660 121.223 -0.146 0.000 2.406 112 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 112 L C -2.270 174.456 176.870 -0.240 0.000 0.982 112 L CA -2.127 52.586 54.840 -0.213 0.000 0.843 112 L CB 1.798 43.706 42.059 -0.252 0.000 1.225 112 L HN 0.466 nan 8.230 nan 0.000 0.412 113 P HA -0.138 nan 4.420 nan 0.000 0.261 113 P C 0.087 177.322 177.300 -0.110 0.000 1.140 113 P CA 0.464 63.486 63.100 -0.129 0.000 0.757 113 P CB 0.749 32.372 31.700 -0.129 0.000 0.735 114 A N 3.450 126.227 122.820 -0.072 0.000 1.973 114 A HA 0.035 4.354 4.320 -0.000 0.000 0.210 114 A C 0.851 178.417 177.584 -0.031 0.000 1.200 114 A CA 0.549 52.541 52.037 -0.074 0.000 0.707 114 A CB -0.029 18.914 19.000 -0.094 0.000 0.862 114 A HN 0.578 nan 8.150 nan 0.000 0.461 115 E N 0.325 120.520 120.200 -0.008 0.000 2.133 115 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 115 E C -1.091 175.516 176.600 0.011 0.000 0.930 115 E CA -0.684 55.710 56.400 -0.010 0.000 0.770 115 E CB 0.823 30.512 29.700 -0.018 0.000 1.104 115 E HN 0.405 nan 8.360 nan 0.000 0.403 116 I N 6.502 127.033 120.570 -0.066 0.000 2.845 116 I HA -0.058 4.112 4.170 -0.000 0.000 0.296 116 I C -1.755 174.276 176.117 -0.143 0.000 1.216 116 I CA -0.752 60.402 61.300 -0.242 0.000 1.438 116 I CB -0.031 37.799 38.000 -0.284 0.000 1.342 116 I HN 0.380 nan 8.210 nan 0.000 0.577 117 P HA 0.193 nan 4.420 nan 0.000 0.290 117 P C -0.570 176.690 177.300 -0.066 0.000 1.276 117 P CA -0.606 62.441 63.100 -0.088 0.000 0.808 117 P CB 0.815 32.465 31.700 -0.083 0.000 0.966 118 E N 1.313 121.496 120.200 -0.028 0.000 2.437 118 E HA -0.081 4.269 4.350 -0.000 0.000 0.263 118 E C 0.415 177.032 176.600 0.028 0.000 1.030 118 E CA -0.054 56.359 56.400 0.021 0.000 0.934 118 E CB 0.190 29.902 29.700 0.020 0.000 0.943 118 E HN 0.439 nan 8.360 nan 0.000 0.444 119 F N 4.476 124.386 119.950 -0.066 0.000 2.216 119 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 119 F C 2.068 177.807 175.800 -0.101 0.000 1.085 119 F CA 1.688 59.624 58.000 -0.107 0.000 1.326 119 F CB 0.126 39.028 39.000 -0.163 0.000 1.027 119 F HN 0.470 nan 8.300 nan 0.000 0.497 120 K N 0.384 120.693 120.400 -0.153 0.000 2.057 120 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 120 K C 1.878 178.321 176.600 -0.261 0.000 1.049 120 K CA 1.660 57.815 56.287 -0.220 0.000 0.931 120 K CB -0.661 31.805 32.500 -0.057 0.000 0.714 120 K HN 0.166 nan 8.250 nan 0.000 0.440 121 K N 0.309 120.599 120.400 -0.184 0.000 2.520 121 K HA -0.095 4.225 4.320 -0.000 0.000 0.197 121 K C 1.689 178.171 176.600 -0.197 0.000 1.043 121 K CA 0.531 56.727 56.287 -0.152 0.000 0.944 121 K CB -0.088 32.352 32.500 -0.099 0.000 0.770 121 K HN 0.078 nan 8.250 nan 0.000 0.480 122 L N -0.703 120.320 121.223 -0.333 0.000 2.068 122 L HA -0.011 4.329 4.340 -0.000 0.000 0.204 122 L C 1.411 178.117 176.870 -0.273 0.000 1.076 122 L CA 2.031 56.668 54.840 -0.338 0.000 0.753 122 L CB -0.245 41.495 42.059 -0.531 0.000 0.910 122 L HN 0.405 nan 8.230 nan 0.000 0.439 123 G N -1.673 106.926 108.800 -0.335 0.000 2.145 123 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.145 123 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.145 123 G C -0.267 174.519 174.900 -0.191 0.000 1.017 123 G CA -0.432 44.564 45.100 -0.174 0.000 0.682 123 G HN 0.037 nan 8.290 nan 0.000 0.504 124 L N 0.659 121.640 121.223 -0.403 0.000 2.331 124 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 124 L C -1.285 175.486 176.870 -0.166 0.000 1.022 124 L CA -2.114 52.483 54.840 -0.405 0.000 0.812 124 L CB 0.455 42.305 42.059 -0.348 0.000 1.257 124 L HN -0.060 nan 8.230 nan 0.000 0.435 125 P HA 0.156 nan 4.420 nan 0.000 0.280 125 P C -0.307 177.058 177.300 0.108 0.000 1.278 125 P CA -0.170 62.948 63.100 0.030 0.000 0.787 125 P CB 0.835 32.558 31.700 0.038 0.000 1.163 126 D N -1.451 118.986 120.400 0.061 0.000 2.389 126 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 126 D C 1.267 177.534 176.300 -0.056 0.000 1.055 126 D CA 0.545 54.553 54.000 0.013 0.000 0.856 126 D CB -0.212 40.593 40.800 0.009 0.000 0.957 126 D HN 0.372 nan 8.370 nan 0.000 0.509 127 K N 0.467 120.852 120.400 -0.026 0.000 2.283 127 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 127 K C 1.763 178.319 176.600 -0.074 0.000 1.048 127 K CA 0.465 56.730 56.287 -0.037 0.000 0.948 127 K CB 0.210 32.703 32.500 -0.012 0.000 0.742 127 K HN 0.010 nan 8.250 nan 0.000 0.458 128 V N 1.493 121.354 119.914 -0.088 0.000 2.239 128 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 128 V C 2.111 178.023 176.094 -0.303 0.000 1.038 128 V CA 1.303 63.521 62.300 -0.136 0.000 1.002 128 V CB -0.469 31.323 31.823 -0.053 0.000 0.641 128 V HN 0.298 nan 8.190 nan 0.000 0.449 129 L N 0.166 121.064 121.223 -0.542 0.000 2.197 129 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 129 L C 2.606 179.128 176.870 -0.581 0.000 1.095 129 L CA 1.981 56.289 54.840 -0.887 0.000 0.764 129 L CB -0.370 41.054 42.059 -1.058 0.000 0.897 129 L HN 0.563 nan 8.230 nan 0.000 0.436 130 E N 0.037 120.050 120.200 -0.312 0.000 2.150 130 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 130 E C 2.328 178.860 176.600 -0.112 0.000 0.985 130 E CA 0.626 56.937 56.400 -0.149 0.000 0.814 130 E CB 0.006 29.684 29.700 -0.035 0.000 0.752 130 E HN 0.510 nan 8.360 nan 0.000 0.466 131 L N 0.239 121.381 121.223 -0.134 0.000 2.129 131 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 131 L C 2.410 179.254 176.870 -0.044 0.000 1.087 131 L CA 0.741 55.526 54.840 -0.092 0.000 0.757 131 L CB -0.327 41.658 42.059 -0.123 0.000 0.896 131 L HN 0.353 nan 8.230 nan 0.000 0.434 132 C N -1.193 118.063 119.300 -0.072 0.000 2.460 132 C HA -0.156 4.304 4.460 -0.000 0.000 0.291 132 C C 2.054 177.093 174.990 0.081 0.000 1.493 132 C CA 0.648 59.690 59.018 0.041 0.000 1.748 132 C CB -1.838 25.928 27.740 0.045 0.000 1.656 132 C HN 0.504 nan 8.230 nan 0.000 0.576 133 H N -1.235 117.896 119.070 0.102 0.000 2.652 133 H HA 0.142 4.698 4.556 -0.000 0.000 0.274 133 H C 0.909 176.275 175.328 0.063 0.000 1.021 133 H CA -0.586 55.512 56.048 0.083 0.000 1.187 133 H CB 0.327 30.122 29.762 0.054 0.000 1.505 133 H HN 0.209 nan 8.280 nan 0.000 0.530 134 R N 2.118 122.710 120.500 0.154 0.000 2.707 134 R HA 0.088 4.427 4.340 -0.000 0.000 0.270 134 R C 0.654 177.013 176.300 0.099 0.000 1.083 134 R CA -0.112 56.036 56.100 0.080 0.000 1.182 134 R CB 0.518 30.821 30.300 0.006 0.000 1.084 134 R HN 0.310 nan 8.270 nan 0.000 0.528 138 L N 0.447 121.631 121.223 -0.065 0.000 2.305 138 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 138 L C -0.327 176.443 176.870 -0.166 0.000 1.085 138 L CA -0.529 54.263 54.840 -0.081 0.000 0.813 138 L CB 1.056 43.101 42.059 -0.024 0.000 1.157 138 L HN 0.328 nan 8.230 nan 0.000 0.436 139 I N 5.457 125.870 120.570 -0.261 0.000 2.493 139 I HA 0.293 4.463 4.170 -0.000 0.000 0.279 139 I C -0.588 175.434 176.117 -0.159 0.000 1.045 139 I CA -0.355 60.758 61.300 -0.312 0.000 1.106 139 I CB 1.264 38.845 38.000 -0.697 0.000 1.216 139 I HN 0.374 nan 8.210 nan 0.000 0.459 140 L N 6.244 127.433 121.223 -0.057 0.000 2.312 140 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 140 L C -0.146 176.745 176.870 0.036 0.000 1.070 140 L CA -0.837 54.013 54.840 0.017 0.000 0.805 140 L CB 1.765 43.837 42.059 0.022 0.000 1.174 140 L HN 0.276 nan 8.230 nan 0.000 0.434 141 V N 1.797 121.755 119.914 0.073 0.000 2.315 141 V HA 0.140 4.260 4.120 -0.000 0.000 0.265 141 V C 0.518 176.640 176.094 0.047 0.000 1.019 141 V CA -0.449 61.891 62.300 0.067 0.000 0.824 141 V CB 1.303 33.182 31.823 0.094 0.000 1.072 141 V HN 0.970 nan 8.190 nan 0.000 0.448 142 T N 0.633 115.208 114.554 0.034 0.000 2.732 142 T HA 0.789 5.139 4.350 -0.000 0.000 0.287 142 T C 0.333 175.037 174.700 0.007 0.000 0.993 142 T CA 0.259 62.365 62.100 0.011 0.000 0.966 142 T CB 1.739 70.627 68.868 0.032 0.000 1.047 142 T HN 1.541 nan 8.240 nan 0.000 0.527 143 G N 0.689 109.482 108.800 -0.012 0.000 2.326 143 G HA2 0.359 4.319 3.960 -0.000 0.000 0.478 143 G HA3 0.359 4.319 3.960 -0.000 0.000 0.478 143 G C -3.509 171.413 174.900 0.036 0.000 1.551 143 G CA -0.825 44.290 45.100 0.025 0.000 0.946 143 G HN 0.735 nan 8.290 nan 0.000 0.671 144 P HA 0.337 nan 4.420 nan 0.000 0.275 144 P C 0.432 177.827 177.300 0.158 0.000 1.228 144 P CA 0.108 63.322 63.100 0.190 0.000 0.786 144 P CB 0.693 32.469 31.700 0.127 0.000 0.927 145 T N 1.618 116.296 114.554 0.207 0.000 2.822 145 T HA 0.271 4.621 4.350 -0.000 0.000 0.288 145 T C 1.260 176.016 174.700 0.093 0.000 0.991 145 T CA 1.674 63.870 62.100 0.161 0.000 1.176 145 T CB -0.913 68.038 68.868 0.139 0.000 0.951 145 T HN 0.852 nan 8.240 nan 0.000 0.526 146 G N 2.597 111.444 108.800 0.079 0.000 2.203 146 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.231 146 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.231 146 G C 0.544 175.475 174.900 0.052 0.000 1.058 146 G CA 0.086 45.219 45.100 0.055 0.000 0.781 146 G HN 1.045 nan 8.290 nan 0.000 0.496 147 S N -0.850 114.886 115.700 0.059 0.000 2.593 147 S HA 0.492 4.962 4.470 -0.000 0.000 0.236 147 S C 1.645 176.276 174.600 0.052 0.000 0.991 147 S CA 0.695 58.927 58.200 0.054 0.000 0.963 147 S CB 0.833 64.068 63.200 0.058 0.000 0.865 147 S HN 2.220 nan 8.310 nan 0.000 0.488 148 G N 3.428 112.262 108.800 0.058 0.000 2.372 148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.297 148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.297 148 G C 0.703 175.641 174.900 0.064 0.000 1.005 148 G CA 0.467 45.608 45.100 0.067 0.000 1.173 148 G HN 0.550 nan 8.290 nan 0.000 0.511 149 K N 0.067 120.507 120.400 0.067 0.000 2.243 149 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 149 K C 2.384 179.024 176.600 0.067 0.000 1.051 149 K CA 1.645 57.967 56.287 0.058 0.000 0.970 149 K CB -1.133 31.396 32.500 0.047 0.000 0.755 149 K HN 0.703 nan 8.250 nan 0.000 0.465 150 S N 1.327 117.097 115.700 0.115 0.000 2.355 150 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 150 S C 2.035 176.719 174.600 0.140 0.000 1.031 150 S CA 1.553 59.850 58.200 0.161 0.000 0.993 150 S CB -1.183 62.163 63.200 0.245 0.000 0.859 150 S HN 0.323 nan 8.310 nan 0.000 0.453 151 T N 2.768 117.430 114.554 0.179 0.000 2.635 151 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 151 T C 2.042 176.681 174.700 -0.101 0.000 1.040 151 T CA 2.151 64.267 62.100 0.027 0.000 1.156 151 T CB -1.213 67.707 68.868 0.087 0.000 0.863 151 T HN 0.581 nan 8.240 nan 0.000 0.430 152 T N 2.803 117.341 114.554 -0.026 0.000 2.622 152 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 152 T C 1.995 176.675 174.700 -0.033 0.000 1.047 152 T CA 1.055 63.152 62.100 -0.005 0.000 1.159 152 T CB -0.431 68.452 68.868 0.024 0.000 0.863 152 T HN 0.162 nan 8.240 nan 0.000 0.422 153 I N 2.062 122.586 120.570 -0.076 0.000 2.053 153 I HA -0.255 3.915 4.170 -0.000 0.000 0.236 153 I C 3.075 179.061 176.117 -0.219 0.000 1.038 153 I CA 1.790 62.968 61.300 -0.204 0.000 1.304 153 I CB -1.799 35.974 38.000 -0.378 0.000 1.023 153 I HN 0.247 nan 8.210 nan 0.000 0.395 154 A N 0.460 123.148 122.820 -0.220 0.000 1.954 154 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 154 A C 1.917 179.403 177.584 -0.164 0.000 1.199 154 A CA 1.878 53.749 52.037 -0.276 0.000 0.657 154 A CB -1.018 17.467 19.000 -0.858 0.000 0.823 154 A HN 0.512 nan 8.150 nan 0.000 0.463 158 D N 1.226 121.685 120.400 0.099 0.000 2.116 158 D HA -0.274 4.366 4.640 -0.000 0.000 0.193 158 D C 2.190 178.515 176.300 0.043 0.000 0.998 158 D CA 2.186 56.260 54.000 0.124 0.000 0.836 158 D CB -0.080 40.820 40.800 0.167 0.000 0.951 158 D HN 0.403 nan 8.370 nan 0.000 0.449 159 Y N 0.871 121.126 120.300 -0.076 0.000 2.139 159 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 159 Y C 1.926 177.757 175.900 -0.114 0.000 1.179 159 Y CA 1.730 59.768 58.100 -0.105 0.000 1.161 159 Y CB -0.282 38.074 38.460 -0.173 0.000 0.970 159 Y HN 0.120 nan 8.280 nan 0.000 0.511 160 I N 0.153 120.674 120.570 -0.082 0.000 2.315 160 I HA -0.285 3.884 4.170 -0.000 0.000 0.248 160 I C 2.230 178.243 176.117 -0.173 0.000 1.117 160 I CA 1.575 62.782 61.300 -0.154 0.000 1.404 160 I CB -0.609 37.393 38.000 0.003 0.000 1.071 160 I HN 0.331 nan 8.210 nan 0.000 0.419 161 N N 1.230 119.846 118.700 -0.140 0.000 2.094 161 N HA -0.260 4.480 4.740 -0.000 0.000 0.191 161 N C 1.848 177.290 175.510 -0.113 0.000 1.023 161 N CA 1.890 54.868 53.050 -0.120 0.000 0.857 161 N CB -0.020 38.407 38.487 -0.100 0.000 1.013 161 N HN 0.369 nan 8.380 nan 0.000 0.426 162 Q N -1.119 118.598 119.800 -0.138 0.000 2.033 162 Q HA -0.042 4.298 4.340 -0.000 0.000 0.196 162 Q C 2.210 178.087 176.000 -0.206 0.000 0.970 162 Q CA 1.894 57.612 55.803 -0.141 0.000 0.828 162 Q CB -0.270 28.395 28.738 -0.121 0.000 0.895 162 Q HN 0.641 nan 8.270 nan 0.000 0.440 163 T N -0.264 114.084 114.554 -0.343 0.000 2.674 163 T HA -0.067 4.282 4.350 -0.000 0.000 0.265 163 T C 0.762 175.281 174.700 -0.302 0.000 1.039 163 T CA 0.837 62.718 62.100 -0.365 0.000 1.150 163 T CB 0.019 68.539 68.868 -0.579 0.000 0.864 163 T HN -0.107 nan 8.240 nan 0.000 0.427 164 K N 1.608 121.788 120.400 -0.367 0.000 2.164 164 K HA 0.491 4.810 4.320 -0.000 0.000 0.258 164 K C -0.528 175.828 176.600 -0.407 0.000 0.951 164 K CA -0.431 55.523 56.287 -0.555 0.000 0.844 164 K CB 1.908 33.719 32.500 -1.148 0.000 1.099 164 K HN 0.062 nan 8.250 nan 0.000 0.435 165 S N 2.823 118.333 115.700 -0.318 0.000 4.120 165 S HA 0.150 4.620 4.470 -0.000 0.000 0.215 165 S C -0.726 173.992 174.600 0.196 0.000 1.347 165 S CA -0.104 58.065 58.200 -0.051 0.000 0.889 165 S CB -0.631 62.563 63.200 -0.010 0.000 1.585 165 S HN 0.263 nan 8.310 nan 0.000 0.447 166 Y N 0.650 120.964 120.300 0.023 0.000 2.633 166 Y HA 0.398 4.948 4.550 -0.000 0.000 0.339 166 Y C 0.340 176.294 175.900 0.090 0.000 1.045 166 Y CA -1.930 56.199 58.100 0.048 0.000 1.098 166 Y CB 0.987 39.456 38.460 0.015 0.000 1.296 166 Y HN 0.341 nan 8.280 nan 0.000 0.494 167 H N 2.894 122.037 119.070 0.122 0.000 2.736 167 H HA 0.451 5.007 4.556 -0.000 0.000 0.271 167 H C -1.333 174.002 175.328 0.012 0.000 1.184 167 H CA -0.220 55.861 56.048 0.054 0.000 1.378 167 H CB -0.130 29.655 29.762 0.038 0.000 1.428 167 H HN 0.546 nan 8.280 nan 0.000 0.500 168 I N 5.200 125.593 120.570 -0.295 0.000 2.499 168 I HA 0.271 4.441 4.170 -0.000 0.000 0.296 168 I C 0.058 175.932 176.117 -0.405 0.000 0.992 168 I CA -0.608 60.511 61.300 -0.301 0.000 1.297 168 I CB 1.688 39.518 38.000 -0.282 0.000 1.410 168 I HN 0.466 nan 8.210 nan 0.000 0.507 169 I N 3.835 124.255 120.570 -0.249 0.000 2.607 169 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 169 I C -0.779 175.339 176.117 0.002 0.000 1.129 169 I CA -0.043 61.166 61.300 -0.152 0.000 1.042 169 I CB 2.128 40.048 38.000 -0.134 0.000 1.242 169 I HN 0.701 nan 8.210 nan 0.000 0.421 170 T N 4.912 119.507 114.554 0.068 0.000 2.848 170 T HA 0.638 4.987 4.350 -0.000 0.000 0.285 170 T C -0.559 174.189 174.700 0.080 0.000 0.995 170 T CA -0.577 61.643 62.100 0.200 0.000 0.970 170 T CB 1.450 70.588 68.868 0.449 0.000 0.976 170 T HN 0.327 nan 8.240 nan 0.000 0.441 171 I N 2.705 123.250 120.570 -0.041 0.000 2.442 171 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 171 I C 0.271 176.314 176.117 -0.124 0.000 1.081 171 I CA -0.569 60.684 61.300 -0.079 0.000 1.197 171 I CB 0.518 38.498 38.000 -0.033 0.000 1.394 171 I HN 0.651 nan 8.210 nan 0.000 0.488 172 E N 3.490 123.652 120.200 -0.064 0.000 2.232 172 E HA 0.422 4.772 4.350 -0.000 0.000 0.265 172 E C -0.869 175.731 176.600 0.001 0.000 1.001 172 E CA -0.774 55.638 56.400 0.020 0.000 0.870 172 E CB 1.820 31.628 29.700 0.179 0.000 1.175 172 E HN 0.248 nan 8.360 nan 0.000 0.407 173 D N 1.899 122.380 120.400 0.135 0.000 2.336 173 D HA 0.240 4.880 4.640 -0.000 0.000 0.248 173 D C -2.484 173.899 176.300 0.138 0.000 1.326 173 D CA -1.648 52.425 54.000 0.120 0.000 0.973 173 D CB 0.977 41.889 40.800 0.186 0.000 1.255 173 D HN 0.149 nan 8.370 nan 0.000 0.558 174 P HA 0.480 nan 4.420 nan 0.000 0.310 174 P C 0.070 177.412 177.300 0.070 0.000 1.309 174 P CA -0.707 62.436 63.100 0.071 0.000 0.769 174 P CB 1.058 32.790 31.700 0.052 0.000 1.327 175 I N 0.343 120.946 120.570 0.055 0.000 2.578 175 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 175 I C 1.730 177.833 176.117 -0.023 0.000 1.126 175 I CA 0.315 61.647 61.300 0.054 0.000 1.380 175 I CB -0.249 37.779 38.000 0.046 0.000 1.408 175 I HN 0.402 nan 8.210 nan 0.000 0.532 176 E N 5.376 125.556 120.200 -0.033 0.000 2.042 176 E HA 0.000 4.350 4.350 -0.000 0.000 0.189 176 E C -0.459 175.856 176.600 -0.476 0.000 0.974 176 E CA 1.142 57.400 56.400 -0.237 0.000 0.806 176 E CB 0.236 29.809 29.700 -0.211 0.000 0.769 176 E HN 0.547 nan 8.360 nan 0.000 0.451 177 Y N -0.522 119.674 120.300 -0.175 0.000 2.409 177 Y HA 0.443 4.992 4.550 -0.000 0.000 0.339 177 Y C -0.397 175.287 175.900 -0.360 0.000 1.033 177 Y CA -1.224 56.692 58.100 -0.308 0.000 1.094 177 Y CB 1.726 39.912 38.460 -0.457 0.000 1.210 177 Y HN -0.278 nan 8.280 nan 0.000 0.456 178 V N 4.273 124.099 119.914 -0.146 0.000 2.546 178 V HA 0.175 4.295 4.120 -0.000 0.000 0.284 178 V C -0.320 175.644 176.094 -0.217 0.000 1.050 178 V CA -0.598 61.625 62.300 -0.127 0.000 0.981 178 V CB 0.332 32.112 31.823 -0.072 0.000 0.990 178 V HN 0.527 nan 8.190 nan 0.000 0.474 179 F N 4.125 124.048 119.950 -0.044 0.000 2.379 179 F HA 0.457 4.984 4.527 -0.000 0.000 0.332 179 F C 0.781 176.472 175.800 -0.182 0.000 1.096 179 F CA -0.213 57.724 58.000 -0.105 0.000 1.105 179 F CB 0.986 39.911 39.000 -0.126 0.000 1.189 179 F HN 0.352 nan 8.300 nan 0.000 0.515 180 K N 0.787 121.198 120.400 0.018 0.000 2.267 180 K HA 0.339 4.659 4.320 -0.000 0.000 0.236 180 K C -0.857 175.623 176.600 -0.200 0.000 1.030 180 K CA -0.949 55.287 56.287 -0.085 0.000 0.930 180 K CB 0.757 33.252 32.500 -0.008 0.000 1.182 180 K HN 0.515 nan 8.250 nan 0.000 0.474 181 H N 1.847 120.945 119.070 0.046 0.000 2.685 181 H HA 0.224 4.780 4.556 -0.000 0.000 0.286 181 H C -0.282 175.056 175.328 0.016 0.000 1.102 181 H CA -0.066 56.001 56.048 0.032 0.000 1.254 181 H CB 1.163 30.943 29.762 0.029 0.000 1.397 181 H HN 0.378 nan 8.280 nan 0.000 0.473 182 K N 1.438 121.909 120.400 0.118 0.000 2.041 182 K HA 0.227 4.547 4.320 -0.000 0.000 0.277 182 K C 1.511 178.141 176.600 0.050 0.000 0.965 182 K CA -0.566 55.755 56.287 0.056 0.000 1.138 182 K CB 0.755 33.258 32.500 0.005 0.000 3.194 182 K HN 0.119 nan 8.250 nan 0.000 1.085 183 K N 0.590 120.991 120.400 0.001 0.000 2.097 183 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 183 K C 0.119 176.729 176.600 0.016 0.000 1.050 183 K CA 0.946 57.225 56.287 -0.013 0.000 0.938 183 K CB -0.082 32.376 32.500 -0.070 0.000 0.718 183 K HN 0.477 nan 8.250 nan 0.000 0.442 184 S N -0.511 115.201 115.700 0.021 0.000 2.651 184 S HA 0.358 4.828 4.470 -0.000 0.000 0.291 184 S C -0.206 174.457 174.600 0.105 0.000 1.141 184 S CA -1.057 57.183 58.200 0.068 0.000 1.027 184 S CB 1.359 64.591 63.200 0.053 0.000 1.043 184 S HN 0.224 nan 8.310 nan 0.000 0.530 185 I N 2.421 123.073 120.570 0.138 0.000 2.362 185 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 185 I C -1.620 174.556 176.117 0.099 0.000 0.994 185 I CA -0.981 60.444 61.300 0.207 0.000 1.158 185 I CB 1.166 39.294 38.000 0.214 0.000 1.315 185 I HN 0.536 nan 8.210 nan 0.000 0.451 186 V N 6.897 126.863 119.914 0.087 0.000 2.350 186 V HA 0.346 4.466 4.120 -0.000 0.000 0.285 186 V C -0.244 175.846 176.094 -0.008 0.000 1.014 186 V CA -0.650 61.597 62.300 -0.088 0.000 0.831 186 V CB 1.211 32.909 31.823 -0.208 0.000 1.000 186 V HN 0.717 nan 8.190 nan 0.000 0.433 187 N N 4.090 122.758 118.700 -0.053 0.000 2.434 187 N HA 0.508 5.247 4.740 -0.000 0.000 0.272 187 N C -0.675 174.850 175.510 0.025 0.000 1.040 187 N CA -0.522 52.538 53.050 0.017 0.000 0.956 187 N CB 1.228 39.729 38.487 0.024 0.000 1.108 187 N HN 0.666 nan 8.380 nan 0.000 0.481 188 Q N 1.851 121.697 119.800 0.077 0.000 2.333 188 Q HA 0.441 4.781 4.340 -0.000 0.000 0.267 188 Q C -0.751 175.292 176.000 0.071 0.000 1.012 188 Q CA -0.627 55.239 55.803 0.105 0.000 0.824 188 Q CB 2.412 31.253 28.738 0.173 0.000 1.290 188 Q HN 0.336 nan 8.270 nan 0.000 0.449 189 R N 1.792 122.320 120.500 0.046 0.000 2.371 189 R HA 0.206 4.546 4.340 -0.000 0.000 0.312 189 R C -0.817 175.469 176.300 -0.024 0.000 0.980 189 R CA -0.491 55.615 56.100 0.009 0.000 0.867 189 R CB 1.662 31.955 30.300 -0.012 0.000 1.163 189 R HN 0.576 nan 8.270 nan 0.000 0.492 190 E N 2.717 122.915 120.200 -0.003 0.000 2.354 190 E HA 0.143 4.493 4.350 -0.000 0.000 0.269 190 E C -0.609 175.950 176.600 -0.069 0.000 1.036 190 E CA -0.449 55.944 56.400 -0.012 0.000 0.876 190 E CB 1.191 30.924 29.700 0.054 0.000 1.009 190 E HN 0.163 nan 8.360 nan 0.000 0.416 191 V N 4.280 124.104 119.914 -0.150 0.000 2.546 191 V HA 0.397 4.516 4.120 -0.000 0.000 0.284 191 V C 1.187 177.245 176.094 -0.060 0.000 1.050 191 V CA 1.239 63.414 62.300 -0.209 0.000 0.981 191 V CB 0.844 32.374 31.823 -0.488 0.000 0.990 191 V HN 1.084 nan 8.190 nan 0.000 0.474 192 G N 4.505 113.272 108.800 -0.056 0.000 2.956 192 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.210 192 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.210 192 G C 0.946 175.802 174.900 -0.074 0.000 1.316 192 G CA 0.616 45.706 45.100 -0.017 0.000 0.819 192 G HN 0.659 nan 8.290 nan 0.000 0.544 193 E N 0.663 120.874 120.200 0.017 0.000 2.028 193 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 193 E C 1.676 178.261 176.600 -0.025 0.000 0.984 193 E CA 1.909 58.313 56.400 0.007 0.000 0.800 193 E CB 0.012 29.787 29.700 0.124 0.000 0.758 193 E HN 0.557 nan 8.360 nan 0.000 0.448 194 D N -1.542 118.845 120.400 -0.021 0.000 2.498 194 D HA 0.143 4.782 4.640 -0.000 0.000 0.223 194 D C -0.233 176.044 176.300 -0.039 0.000 1.125 194 D CA 0.278 54.266 54.000 -0.020 0.000 0.835 194 D CB 1.227 42.027 40.800 -0.000 0.000 1.086 194 D HN 0.023 nan 8.370 nan 0.000 0.510 195 T N -0.340 114.176 114.554 -0.063 0.000 2.843 195 T HA 0.246 4.596 4.350 -0.000 0.000 0.302 195 T C 0.477 175.129 174.700 -0.080 0.000 1.232 195 T CA -0.530 61.529 62.100 -0.069 0.000 1.009 195 T CB 2.994 71.811 68.868 -0.084 0.000 1.254 195 T HN -0.374 nan 8.240 nan 0.000 0.504 196 K N 0.614 120.977 120.400 -0.062 0.000 2.361 196 K HA 0.387 4.707 4.320 -0.000 0.000 0.196 196 K C 0.427 176.997 176.600 -0.051 0.000 1.039 196 K CA 0.223 56.478 56.287 -0.053 0.000 1.001 196 K CB 0.342 32.821 32.500 -0.035 0.000 0.795 196 K HN 0.544 nan 8.250 nan 0.000 0.495 197 S N -2.245 113.416 115.700 -0.065 0.000 2.586 197 S HA 0.184 4.654 4.470 -0.000 0.000 0.277 197 S C -0.191 174.382 174.600 -0.045 0.000 1.131 197 S CA -0.774 57.404 58.200 -0.038 0.000 0.848 197 S CB -0.400 62.815 63.200 0.024 0.000 1.091 197 S HN -0.002 nan 8.310 nan 0.000 0.453 198 F N 2.279 122.220 119.950 -0.016 0.000 2.184 198 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 198 F C 2.470 178.254 175.800 -0.026 0.000 1.076 198 F CA 1.952 59.934 58.000 -0.029 0.000 1.295 198 F CB -0.569 38.410 39.000 -0.034 0.000 1.026 198 F HN 0.747 nan 8.300 nan 0.000 0.494 199 A N 1.233 124.144 122.820 0.153 0.000 1.830 199 A HA -0.279 4.041 4.320 -0.000 0.000 0.214 199 A C 1.833 179.446 177.584 0.048 0.000 1.218 199 A CA 2.034 54.120 52.037 0.081 0.000 0.628 199 A CB -1.307 17.725 19.000 0.052 0.000 0.860 199 A HN 0.443 nan 8.150 nan 0.000 0.454 200 D N 0.185 120.601 120.400 0.026 0.000 2.309 200 D HA 0.096 4.736 4.640 -0.000 0.000 0.212 200 D C 1.507 177.811 176.300 0.007 0.000 0.968 200 D CA 1.222 55.230 54.000 0.013 0.000 0.882 200 D CB -0.263 40.539 40.800 0.004 0.000 0.918 200 D HN 0.431 nan 8.370 nan 0.000 0.503 201 A N 0.615 123.437 122.820 0.003 0.000 1.872 201 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 201 A C 2.109 179.699 177.584 0.010 0.000 1.187 201 A CA 0.789 52.819 52.037 -0.012 0.000 0.614 201 A CB -0.836 18.126 19.000 -0.063 0.000 0.826 201 A HN 0.329 nan 8.150 nan 0.000 0.442 202 L N -0.773 120.472 121.223 0.037 0.000 1.976 202 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 202 L C 2.712 179.591 176.870 0.015 0.000 1.071 202 L CA 2.157 57.018 54.840 0.035 0.000 0.746 202 L CB -0.448 41.644 42.059 0.054 0.000 0.890 202 L HN 0.476 nan 8.230 nan 0.000 0.432 203 R N -0.319 120.192 120.500 0.017 0.000 2.185 203 R HA -0.225 4.115 4.340 -0.000 0.000 0.247 203 R C 1.925 178.228 176.300 0.004 0.000 1.159 203 R CA 1.651 57.757 56.100 0.009 0.000 0.988 203 R CB -0.166 30.142 30.300 0.013 0.000 0.871 203 R HN 0.586 nan 8.270 nan 0.000 0.458 204 A N -0.304 122.520 122.820 0.006 0.000 1.924 204 A HA 0.199 4.519 4.320 -0.000 0.000 0.211 204 A C 2.271 179.860 177.584 0.009 0.000 1.198 204 A CA 0.716 52.757 52.037 0.007 0.000 0.657 204 A CB -0.579 18.426 19.000 0.008 0.000 0.852 204 A HN 0.416 nan 8.150 nan 0.000 0.454 205 A N 0.146 122.972 122.820 0.011 0.000 1.940 205 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 205 A C 2.003 179.582 177.584 -0.008 0.000 1.190 205 A CA 1.721 53.768 52.037 0.017 0.000 0.647 205 A CB -0.796 18.211 19.000 0.011 0.000 0.821 205 A HN 0.486 nan 8.150 nan 0.000 0.457 206 L N -1.513 119.688 121.223 -0.038 0.000 2.642 206 L HA -0.108 4.232 4.340 -0.000 0.000 0.236 206 L C 2.141 178.989 176.870 -0.036 0.000 1.169 206 L CA 0.944 55.736 54.840 -0.080 0.000 0.851 206 L CB -0.204 41.816 42.059 -0.065 0.000 0.968 206 L HN 0.481 nan 8.230 nan 0.000 0.453 207 R N -1.493 119.002 120.500 -0.008 0.000 2.453 207 R HA 0.065 4.405 4.340 -0.000 0.000 0.233 207 R C 1.057 177.360 176.300 0.005 0.000 0.895 207 R CA -0.075 56.027 56.100 0.004 0.000 1.028 207 R CB 0.276 30.579 30.300 0.005 0.000 1.255 207 R HN 0.214 nan 8.270 nan 0.000 0.571 208 E N 1.739 121.948 120.200 0.015 0.000 2.485 208 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 208 E C -0.905 175.679 176.600 -0.027 0.000 1.098 208 E CA 0.046 56.457 56.400 0.018 0.000 0.878 208 E CB -0.145 29.600 29.700 0.074 0.000 0.939 208 E HN 0.107 nan 8.360 nan 0.000 0.503 209 D N 0.480 120.871 120.400 -0.016 0.000 3.508 209 D HA -0.120 4.520 4.640 -0.000 0.000 0.232 209 D C -2.676 173.619 176.300 -0.008 0.000 1.131 209 D CA 0.086 54.067 54.000 -0.031 0.000 1.040 209 D CB 0.249 40.991 40.800 -0.096 0.000 0.879 209 D HN 0.096 nan 8.370 nan 0.000 0.407 210 P HA 0.441 nan 4.420 nan 0.000 0.289 210 P C -0.269 177.188 177.300 0.261 0.000 1.302 210 P CA -0.506 62.818 63.100 0.374 0.000 0.923 210 P CB 1.593 33.398 31.700 0.176 0.000 1.238 211 D N -0.801 119.689 120.400 0.151 0.000 2.716 211 D HA 0.134 4.774 4.640 -0.000 0.000 0.273 211 D C -0.132 176.135 176.300 -0.055 0.000 1.024 211 D CA 0.993 54.941 54.000 -0.088 0.000 0.944 211 D CB 0.799 41.355 40.800 -0.407 0.000 1.186 211 D HN 0.059 nan 8.370 nan 0.000 0.485 212 V N 2.120 122.026 119.914 -0.013 0.000 2.577 212 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 212 V C -0.379 175.764 176.094 0.083 0.000 1.042 212 V CA -0.621 61.727 62.300 0.079 0.000 0.872 212 V CB 2.453 34.332 31.823 0.094 0.000 0.998 212 V HN -0.033 nan 8.190 nan 0.000 0.423 213 I N 4.834 125.499 120.570 0.158 0.000 2.441 213 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 213 I C -1.077 175.216 176.117 0.294 0.000 0.994 213 I CA -0.520 60.869 61.300 0.149 0.000 1.144 213 I CB 1.952 40.003 38.000 0.084 0.000 1.314 213 I HN 0.609 nan 8.210 nan 0.000 0.445 214 F N 8.033 128.036 119.950 0.087 0.000 2.359 214 F HA 0.478 5.005 4.527 -0.001 0.000 0.370 214 F C -0.608 175.280 175.800 0.147 0.000 1.077 214 F CA -1.173 56.905 58.000 0.130 0.000 1.136 214 F CB 0.518 39.556 39.000 0.062 0.000 1.387 214 F HN 0.032 nan 8.300 nan 0.000 0.468 215 V N 6.736 126.657 119.914 0.011 0.000 2.479 215 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 215 V C 1.489 177.348 176.094 -0.391 0.000 1.031 215 V CA 0.653 62.877 62.300 -0.128 0.000 1.038 215 V CB 0.479 32.292 31.823 -0.017 0.000 0.981 215 V HN 0.915 nan 8.190 nan 0.000 0.478 216 G N 4.271 112.809 108.800 -0.437 0.000 2.418 216 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 216 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 216 G C 0.470 175.227 174.900 -0.238 0.000 1.158 216 G CA 0.658 45.448 45.100 -0.517 0.000 0.771 216 G HN 0.692 nan 8.290 nan 0.000 0.545 220 D N 0.192 120.535 120.400 -0.095 0.000 2.649 220 D HA 0.151 4.790 4.640 -0.000 0.000 0.249 220 D C 1.041 177.272 176.300 -0.116 0.000 1.112 220 D CA -0.564 53.383 54.000 -0.088 0.000 0.850 220 D CB 1.610 42.368 40.800 -0.069 0.000 1.399 220 D HN -0.030 nan 8.370 nan 0.000 0.503 221 L N 3.424 124.560 121.223 -0.146 0.000 2.064 221 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 221 L C 1.672 178.411 176.870 -0.219 0.000 1.077 221 L CA 2.036 56.728 54.840 -0.247 0.000 0.766 221 L CB -0.311 41.598 42.059 -0.250 0.000 0.890 221 L HN 0.662 nan 8.230 nan 0.000 0.435 222 E N -1.126 118.999 120.200 -0.126 0.000 2.112 222 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 222 E C 1.984 178.551 176.600 -0.054 0.000 0.979 222 E CA 1.289 57.641 56.400 -0.080 0.000 0.814 222 E CB -0.026 29.649 29.700 -0.043 0.000 0.762 222 E HN 0.642 nan 8.360 nan 0.000 0.460 223 T N 0.732 115.254 114.554 -0.053 0.000 2.580 223 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 223 T C 1.930 176.609 174.700 -0.035 0.000 1.063 223 T CA 1.600 63.675 62.100 -0.040 0.000 1.170 223 T CB -0.390 68.428 68.868 -0.083 0.000 0.863 223 T HN 0.008 nan 8.240 nan 0.000 0.418 224 V N 1.139 121.018 119.914 -0.058 0.000 2.278 224 V HA -0.259 3.860 4.120 -0.000 0.000 0.251 224 V C 2.498 178.610 176.094 0.031 0.000 1.062 224 V CA 2.224 64.514 62.300 -0.016 0.000 1.038 224 V CB -0.607 31.187 31.823 -0.049 0.000 0.646 224 V HN 0.558 nan 8.190 nan 0.000 0.447 225 E N -0.414 119.782 120.200 -0.008 0.000 2.049 225 E HA -0.255 4.094 4.350 -0.000 0.000 0.198 225 E C 2.202 178.851 176.600 0.081 0.000 1.007 225 E CA 2.247 58.686 56.400 0.066 0.000 0.809 225 E CB -0.146 29.558 29.700 0.008 0.000 0.749 225 E HN 0.747 nan 8.360 nan 0.000 0.450 226 T N 0.166 114.747 114.554 0.045 0.000 2.896 226 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 226 T C 1.956 176.685 174.700 0.048 0.000 1.050 226 T CA 0.807 62.933 62.100 0.043 0.000 1.140 226 T CB -0.275 68.608 68.868 0.026 0.000 0.877 226 T HN 0.275 nan 8.240 nan 0.000 0.457 227 A N 1.493 124.340 122.820 0.045 0.000 1.958 227 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 227 A C 2.283 179.911 177.584 0.072 0.000 1.178 227 A CA 1.443 53.511 52.037 0.053 0.000 0.642 227 A CB -1.006 18.021 19.000 0.046 0.000 0.816 227 A HN 0.465 nan 8.150 nan 0.000 0.453 228 L N -1.237 120.039 121.223 0.088 0.000 2.007 228 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 228 L C 2.714 179.642 176.870 0.097 0.000 1.073 228 L CA 1.136 56.036 54.840 0.100 0.000 0.744 228 L CB -0.401 41.734 42.059 0.128 0.000 0.898 228 L HN 0.283 nan 8.230 nan 0.000 0.435 229 R N -0.089 120.466 120.500 0.092 0.000 2.276 229 R HA -0.187 4.152 4.340 -0.000 0.000 0.243 229 R C 1.880 178.239 176.300 0.099 0.000 1.161 229 R CA 1.302 57.453 56.100 0.085 0.000 1.007 229 R CB -0.608 29.735 30.300 0.070 0.000 0.867 229 R HN 0.428 nan 8.270 nan 0.000 0.472 230 A N 0.396 123.273 122.820 0.095 0.000 1.956 230 A HA 0.237 4.557 4.320 -0.000 0.000 0.212 230 A C 2.251 179.973 177.584 0.231 0.000 1.188 230 A CA 0.750 52.855 52.037 0.113 0.000 0.675 230 A CB -0.081 18.919 19.000 -0.001 0.000 0.845 230 A HN 0.274 nan 8.150 nan 0.000 0.455 231 A N 1.153 124.064 122.820 0.152 0.000 1.929 231 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 231 A C 1.772 179.435 177.584 0.132 0.000 1.176 231 A CA 1.422 53.540 52.037 0.135 0.000 0.628 231 A CB -0.541 18.510 19.000 0.086 0.000 0.816 231 A HN 0.706 nan 8.150 nan 0.000 0.444 232 E N -1.330 118.950 120.200 0.134 0.000 2.511 232 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 232 E C 0.767 177.434 176.600 0.111 0.000 1.066 232 E CA 1.053 57.532 56.400 0.132 0.000 0.871 232 E CB -0.266 29.501 29.700 0.112 0.000 0.863 232 E HN 0.268 nan 8.360 nan 0.000 0.520 233 T N -0.688 113.942 114.554 0.127 0.000 3.339 233 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 233 T C 0.684 175.332 174.700 -0.087 0.000 1.012 233 T CA 0.349 62.504 62.100 0.091 0.000 0.937 233 T CB 0.305 69.267 68.868 0.158 0.000 1.164 233 T HN 0.436 nan 8.240 nan 0.000 0.509 234 G N 1.462 110.159 108.800 -0.172 0.000 2.175 234 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.182 234 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.182 234 G C -0.399 174.150 174.900 -0.584 0.000 1.003 234 G CA -0.259 44.591 45.100 -0.417 0.000 0.666 234 G HN 0.671 nan 8.290 nan 0.000 0.506 235 H N -1.045 118.031 119.070 0.011 0.000 2.747 235 H HA 0.699 5.255 4.556 -0.000 0.000 0.371 235 H C -0.129 175.207 175.328 0.013 0.000 1.161 235 H CA -0.896 55.153 56.048 0.002 0.000 1.167 235 H CB 1.657 31.431 29.762 0.020 0.000 1.732 235 H HN 0.137 nan 8.280 nan 0.000 0.544 236 L N 2.299 123.608 121.223 0.143 0.000 2.281 236 L HA 0.294 4.634 4.340 -0.000 0.000 0.285 236 L C -0.751 176.221 176.870 0.170 0.000 1.074 236 L CA -0.656 54.251 54.840 0.113 0.000 0.817 236 L CB 0.549 42.702 42.059 0.157 0.000 1.168 236 L HN 0.369 nan 8.230 nan 0.000 0.434 237 V N 5.394 125.359 119.914 0.086 0.000 2.313 237 V HA 0.275 4.395 4.120 -0.000 0.000 0.278 237 V C -0.264 175.881 176.094 0.084 0.000 1.017 237 V CA -0.408 61.975 62.300 0.139 0.000 0.823 237 V CB 1.086 32.969 31.823 0.100 0.000 1.010 237 V HN 0.387 nan 8.190 nan 0.000 0.443 238 F N 3.344 123.380 119.950 0.142 0.000 2.411 238 F HA 0.660 5.187 4.527 -0.000 0.000 0.355 238 F C 1.070 177.031 175.800 0.270 0.000 1.117 238 F CA 0.116 58.213 58.000 0.161 0.000 1.139 238 F CB 1.431 40.504 39.000 0.122 0.000 1.120 238 F HN 0.546 nan 8.300 nan 0.000 0.493 239 G N 1.222 110.199 108.800 0.295 0.000 2.537 239 G HA2 0.660 4.620 3.960 -0.000 0.000 0.323 239 G HA3 0.660 4.620 3.960 -0.000 0.000 0.323 239 G C -1.032 174.014 174.900 0.243 0.000 1.207 239 G CA -0.668 44.580 45.100 0.246 0.000 0.976 239 G HN 0.604 nan 8.290 nan 0.000 0.487 240 T N -2.048 112.613 114.554 0.179 0.000 2.868 240 T HA 0.751 5.101 4.350 -0.000 0.000 0.306 240 T C -1.011 173.692 174.700 0.005 0.000 1.224 240 T CA -0.558 61.608 62.100 0.110 0.000 1.012 240 T CB 1.852 70.817 68.868 0.162 0.000 1.221 240 T HN 0.429 nan 8.240 nan 0.000 0.499 241 L N 0.215 121.399 121.223 -0.064 0.000 2.441 241 L HA 0.594 4.934 4.340 -0.000 0.000 0.240 241 L C 0.389 177.090 176.870 -0.281 0.000 1.145 241 L CA -0.866 53.920 54.840 -0.090 0.000 1.025 241 L CB 1.286 43.352 42.059 0.012 0.000 1.585 241 L HN 0.864 nan 8.230 nan 0.000 0.410 242 H N -1.499 117.597 119.070 0.044 0.000 3.078 242 H HA 0.210 4.766 4.556 -0.000 0.000 0.263 242 H C -0.282 175.073 175.328 0.045 0.000 1.177 242 H CA 0.363 56.437 56.048 0.043 0.000 1.128 242 H CB 0.554 30.335 29.762 0.032 0.000 1.623 242 H HN 0.629 nan 8.280 nan 0.000 0.592 243 T N -1.472 113.154 114.554 0.120 0.000 2.813 243 T HA 0.068 4.417 4.350 -0.000 0.000 0.297 243 T C 1.087 175.840 174.700 0.088 0.000 1.036 243 T CA -0.209 61.951 62.100 0.100 0.000 1.044 243 T CB 1.734 70.657 68.868 0.092 0.000 0.993 243 T HN 0.123 nan 8.240 nan 0.000 0.535 244 N N -0.532 118.219 118.700 0.086 0.000 2.482 244 N HA 0.159 4.899 4.740 -0.000 0.000 0.179 244 N C 0.572 176.133 175.510 0.085 0.000 1.039 244 N CA 0.497 53.596 53.050 0.082 0.000 0.884 244 N CB 0.557 39.089 38.487 0.076 0.000 1.113 244 N HN 0.933 nan 8.380 nan 0.000 0.440 245 T N -3.110 111.502 114.554 0.098 0.000 2.940 245 T HA 0.703 5.052 4.350 -0.000 0.000 0.288 245 T C 1.105 175.862 174.700 0.095 0.000 1.045 245 T CA -0.397 61.767 62.100 0.107 0.000 1.018 245 T CB 1.667 70.634 68.868 0.165 0.000 1.151 245 T HN -0.009 nan 8.240 nan 0.000 0.529 246 A N 1.360 124.225 122.820 0.076 0.000 1.841 246 A HA -0.007 4.312 4.320 -0.000 0.000 0.216 246 A C 2.282 179.908 177.584 0.069 0.000 1.199 246 A CA 2.103 54.172 52.037 0.054 0.000 0.621 246 A CB -1.456 17.554 19.000 0.017 0.000 0.835 246 A HN 1.182 nan 8.150 nan 0.000 0.445 247 I N -2.691 117.938 120.570 0.098 0.000 2.700 247 I HA -0.171 3.999 4.170 -0.000 0.000 0.261 247 I C 1.162 177.365 176.117 0.143 0.000 1.219 247 I CA 1.954 63.310 61.300 0.094 0.000 1.463 247 I CB -0.470 37.617 38.000 0.145 0.000 1.092 247 I HN 0.084 nan 8.210 nan 0.000 0.452 248 D N 1.533 122.028 120.400 0.157 0.000 2.120 248 D HA -0.098 4.541 4.640 -0.000 0.000 0.202 248 D C 2.279 178.669 176.300 0.149 0.000 0.972 248 D CA 1.858 55.960 54.000 0.171 0.000 0.837 248 D CB -0.315 40.563 40.800 0.129 0.000 0.989 248 D HN 0.367 nan 8.370 nan 0.000 0.469 249 T N 2.037 116.656 114.554 0.107 0.000 2.595 249 T HA -0.151 4.199 4.350 -0.000 0.000 0.264 249 T C 2.163 176.917 174.700 0.091 0.000 1.058 249 T CA 1.480 63.634 62.100 0.089 0.000 1.166 249 T CB -0.491 68.416 68.868 0.065 0.000 0.863 249 T HN 0.337 nan 8.240 nan 0.000 0.415 250 I N -0.856 119.750 120.570 0.061 0.000 3.241 250 I HA 0.008 4.178 4.170 -0.000 0.000 0.280 250 I C 2.089 178.228 176.117 0.036 0.000 1.320 250 I CA 1.306 62.627 61.300 0.034 0.000 1.413 250 I CB -0.613 37.378 38.000 -0.014 0.000 1.060 250 I HN 0.270 nan 8.210 nan 0.000 0.500 251 H N 0.783 119.886 119.070 0.055 0.000 2.329 251 H HA 0.131 4.687 4.556 -0.000 0.000 0.306 251 H C 2.294 177.661 175.328 0.064 0.000 1.062 251 H CA 0.588 56.667 56.048 0.053 0.000 1.364 251 H CB 0.179 29.970 29.762 0.048 0.000 1.409 251 H HN 0.085 nan 8.280 nan 0.000 0.519 252 R N 1.481 122.107 120.500 0.210 0.000 2.189 252 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 252 R C 2.016 178.393 176.300 0.128 0.000 1.092 252 R CA 1.129 57.313 56.100 0.140 0.000 0.989 252 R CB -0.212 30.155 30.300 0.111 0.000 0.876 252 R HN 0.557 nan 8.270 nan 0.000 0.457 253 I N -2.832 117.821 120.570 0.139 0.000 2.852 253 I HA -0.041 4.129 4.170 -0.000 0.000 0.264 253 I C 1.520 177.794 176.117 0.261 0.000 1.179 253 I CA 0.558 61.954 61.300 0.160 0.000 1.480 253 I CB -0.035 38.052 38.000 0.146 0.000 1.111 253 I HN -0.250 nan 8.210 nan 0.000 0.441 254 V N 1.400 121.448 119.914 0.223 0.000 2.719 254 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 254 V C 1.914 178.165 176.094 0.262 0.000 1.065 254 V CA 1.552 63.995 62.300 0.239 0.000 1.086 254 V CB -0.891 30.992 31.823 0.099 0.000 0.700 254 V HN 0.423 nan 8.190 nan 0.000 0.467 255 D N 0.688 121.207 120.400 0.198 0.000 2.348 255 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 255 D C 1.788 178.162 176.300 0.123 0.000 0.970 255 D CA 1.053 55.139 54.000 0.143 0.000 0.889 255 D CB 0.178 41.036 40.800 0.097 0.000 0.912 255 D HN 0.647 nan 8.370 nan 0.000 0.524 256 I N -3.631 117.018 120.570 0.133 0.000 3.883 256 I HA 0.191 4.361 4.170 -0.000 0.000 0.326 256 I C 0.122 176.223 176.117 -0.027 0.000 1.283 256 I CA -0.286 61.031 61.300 0.028 0.000 1.161 256 I CB -0.132 37.847 38.000 -0.034 0.000 1.012 256 I HN -0.345 nan 8.210 nan 0.000 0.421 257 F N 2.680 122.644 119.950 0.022 0.000 2.370 257 F HA 0.525 5.052 4.527 -0.001 0.000 0.324 257 F C -1.966 173.845 175.800 0.017 0.000 1.116 257 F CA -2.218 55.794 58.000 0.020 0.000 1.123 257 F CB 0.249 39.262 39.000 0.022 0.000 1.238 257 F HN -0.173 nan 8.300 nan 0.000 0.536 258 P HA 0.103 nan 4.420 nan 0.000 0.276 258 P C 0.423 177.802 177.300 0.133 0.000 1.243 258 P CA -0.116 63.065 63.100 0.135 0.000 0.768 258 P CB 0.411 32.174 31.700 0.105 0.000 0.856 259 L N 0.939 122.215 121.223 0.088 0.000 2.622 259 L HA -0.024 4.316 4.340 -0.000 0.000 0.233 259 L C 1.818 178.713 176.870 0.041 0.000 1.156 259 L CA 0.807 55.685 54.840 0.063 0.000 0.866 259 L CB -0.979 41.110 42.059 0.050 0.000 0.980 259 L HN 0.307 nan 8.230 nan 0.000 0.448 260 N N 2.346 121.073 118.700 0.045 0.000 2.091 260 N HA -0.297 4.443 4.740 -0.000 0.000 0.193 260 N C 1.470 176.992 175.510 0.020 0.000 1.021 260 N CA 2.592 55.661 53.050 0.032 0.000 0.862 260 N CB 0.066 38.576 38.487 0.038 0.000 1.018 260 N HN 0.832 nan 8.380 nan 0.000 0.429 261 Q N -0.931 118.882 119.800 0.021 0.000 2.164 261 Q HA 0.210 4.550 4.340 -0.000 0.000 0.226 261 Q C 1.592 177.553 176.000 -0.064 0.000 0.813 261 Q CA -0.280 55.515 55.803 -0.014 0.000 0.978 261 Q CB -0.035 28.699 28.738 -0.006 0.000 1.149 261 Q HN 0.222 nan 8.270 nan 0.000 0.489 262 Q N 1.786 121.563 119.800 -0.039 0.000 2.142 262 Q HA -0.321 4.019 4.340 -0.000 0.000 0.213 262 Q C 1.619 177.546 176.000 -0.123 0.000 1.004 262 Q CA 1.990 57.744 55.803 -0.081 0.000 0.883 262 Q CB 0.033 28.775 28.738 0.007 0.000 0.939 262 Q HN 0.500 nan 8.270 nan 0.000 0.413 263 E N 0.096 120.254 120.200 -0.070 0.000 2.114 263 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 263 E C 1.903 178.444 176.600 -0.097 0.000 1.008 263 E CA 1.580 57.942 56.400 -0.065 0.000 0.810 263 E CB -0.139 29.538 29.700 -0.039 0.000 0.739 263 E HN 0.472 nan 8.360 nan 0.000 0.456 264 Q N -0.074 119.655 119.800 -0.119 0.000 2.291 264 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 264 Q C 2.062 177.964 176.000 -0.164 0.000 0.976 264 Q CA 0.735 56.465 55.803 -0.121 0.000 0.875 264 Q CB 0.275 28.946 28.738 -0.111 0.000 0.927 264 Q HN 0.098 nan 8.270 nan 0.000 0.450 265 V N -0.490 119.265 119.914 -0.266 0.000 2.446 265 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 265 V C 2.137 178.137 176.094 -0.156 0.000 1.039 265 V CA 1.492 63.607 62.300 -0.309 0.000 1.045 265 V CB -0.338 31.082 31.823 -0.672 0.000 0.681 265 V HN 0.255 nan 8.190 nan 0.000 0.459 266 R N 0.052 120.475 120.500 -0.128 0.000 2.119 266 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 266 R C 2.027 178.303 176.300 -0.041 0.000 1.146 266 R CA 2.064 58.123 56.100 -0.068 0.000 0.962 266 R CB -0.446 29.821 30.300 -0.056 0.000 0.863 266 R HN 0.546 nan 8.270 nan 0.000 0.442 267 I N -0.941 119.602 120.570 -0.045 0.000 2.110 267 I HA -0.246 3.924 4.170 -0.000 0.000 0.236 267 I C 2.139 178.261 176.117 0.009 0.000 1.068 267 I CA 1.017 62.305 61.300 -0.019 0.000 1.333 267 I CB -0.535 37.445 38.000 -0.034 0.000 1.054 267 I HN -0.052 nan 8.210 nan 0.000 0.402 268 V N 0.966 120.872 119.914 -0.014 0.000 2.439 268 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 268 V C 2.444 178.583 176.094 0.076 0.000 1.074 268 V CA 1.792 64.106 62.300 0.023 0.000 1.076 268 V CB -0.624 31.195 31.823 -0.008 0.000 0.664 268 V HN 0.352 nan 8.190 nan 0.000 0.461 269 L N 0.915 122.158 121.223 0.032 0.000 2.156 269 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 269 L C 2.128 179.026 176.870 0.046 0.000 1.095 269 L CA 1.899 56.760 54.840 0.035 0.000 0.770 269 L CB -0.399 41.663 42.059 0.005 0.000 0.914 269 L HN 0.495 nan 8.230 nan 0.000 0.439 270 S N -2.056 113.677 115.700 0.055 0.000 2.767 270 S HA 0.084 4.553 4.470 -0.000 0.000 0.253 270 S C 0.659 175.342 174.600 0.139 0.000 1.082 270 S CA -0.252 57.983 58.200 0.059 0.000 1.148 270 S CB -0.593 62.629 63.200 0.037 0.000 0.808 270 S HN 0.411 nan 8.310 nan 0.000 0.466 271 F N -0.493 119.444 119.950 -0.022 0.000 2.743 271 F HA 0.471 4.998 4.527 -0.000 0.000 0.356 271 F C 0.767 176.557 175.800 -0.017 0.000 0.845 271 F CA -0.309 57.680 58.000 -0.018 0.000 1.058 271 F CB 0.370 39.360 39.000 -0.016 0.000 0.952 271 F HN 0.300 nan 8.300 nan 0.000 0.620 272 I N 0.829 121.450 120.570 0.085 0.000 4.139 272 I HA 0.280 4.450 4.170 -0.000 0.000 0.335 272 I C -0.128 175.969 176.117 -0.032 0.000 1.327 272 I CA 0.110 61.425 61.300 0.024 0.000 1.112 272 I CB 0.196 38.284 38.000 0.146 0.000 1.058 272 I HN -0.128 nan 8.210 nan 0.000 0.396 273 L N 1.844 123.047 121.223 -0.032 0.000 2.462 273 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 273 L C 0.766 177.584 176.870 -0.087 0.000 1.166 273 L CA 1.084 55.896 54.840 -0.047 0.000 0.880 273 L CB 0.843 42.884 42.059 -0.029 0.000 1.142 273 L HN 0.368 nan 8.230 nan 0.000 0.473 274 Q N 3.238 122.979 119.800 -0.098 0.000 2.143 274 Q HA 0.284 4.624 4.340 -0.000 0.000 0.242 274 Q C 0.228 176.164 176.000 -0.107 0.000 0.790 274 Q CA 0.187 55.920 55.803 -0.116 0.000 0.954 274 Q CB 2.070 30.727 28.738 -0.135 0.000 1.155 274 Q HN 0.843 nan 8.270 nan 0.000 0.474 275 G N 1.002 109.742 108.800 -0.100 0.000 2.657 275 G HA2 0.460 4.420 3.960 -0.000 0.000 0.303 275 G HA3 0.460 4.420 3.960 -0.000 0.000 0.303 275 G C -1.553 173.311 174.900 -0.060 0.000 1.457 275 G CA -0.583 44.469 45.100 -0.081 0.000 0.982 275 G HN 0.011 nan 8.290 nan 0.000 0.583 276 I N 2.019 122.571 120.570 -0.030 0.000 2.418 276 I HA 0.475 4.644 4.170 -0.000 0.000 0.287 276 I C -0.593 175.532 176.117 0.013 0.000 1.008 276 I CA -0.809 60.487 61.300 -0.006 0.000 1.104 276 I CB 2.008 40.010 38.000 0.004 0.000 1.264 276 I HN 0.296 nan 8.210 nan 0.000 0.438 277 I N 5.447 126.032 120.570 0.025 0.000 2.537 277 I HA 0.237 4.407 4.170 -0.000 0.000 0.276 277 I C -0.101 176.056 176.117 0.066 0.000 1.063 277 I CA -0.072 61.257 61.300 0.048 0.000 1.144 277 I CB 1.244 39.259 38.000 0.024 0.000 1.252 277 I HN 0.423 nan 8.210 nan 0.000 0.480 278 S N 4.948 120.698 115.700 0.083 0.000 2.584 278 S HA 0.494 4.963 4.470 -0.000 0.000 0.273 278 S C -0.220 174.444 174.600 0.106 0.000 1.311 278 S CA -0.604 57.645 58.200 0.081 0.000 1.034 278 S CB 1.289 64.535 63.200 0.077 0.000 0.939 278 S HN 0.527 nan 8.310 nan 0.000 0.513 279 Q N 0.670 120.523 119.800 0.089 0.000 2.484 279 Q HA 0.655 4.995 4.340 -0.000 0.000 0.285 279 Q C -0.979 175.069 176.000 0.080 0.000 1.097 279 Q CA -0.857 55.006 55.803 0.099 0.000 0.802 279 Q CB 2.257 31.043 28.738 0.080 0.000 1.444 279 Q HN 0.551 nan 8.270 nan 0.000 0.429 280 R N 0.645 121.193 120.500 0.079 0.000 2.604 280 R HA 0.452 4.791 4.340 -0.000 0.000 0.261 280 R C -1.571 174.762 176.300 0.055 0.000 1.080 280 R CA -0.593 55.544 56.100 0.061 0.000 0.917 280 R CB 1.590 31.922 30.300 0.052 0.000 1.252 280 R HN 0.452 nan 8.270 nan 0.000 0.456 281 L N 3.608 124.858 121.223 0.044 0.000 2.309 281 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 281 L C -0.945 175.942 176.870 0.028 0.000 1.036 281 L CA -0.769 54.092 54.840 0.036 0.000 0.806 281 L CB 1.226 43.304 42.059 0.032 0.000 1.220 281 L HN 0.353 nan 8.230 nan 0.000 0.429 282 L N 4.454 125.691 121.223 0.024 0.000 2.333 282 L HA 0.587 4.927 4.340 -0.000 0.000 0.263 282 L C -2.308 174.570 176.870 0.013 0.000 1.014 282 L CA -1.563 53.287 54.840 0.018 0.000 0.820 282 L CB 1.783 43.854 42.059 0.019 0.000 1.352 282 L HN 0.370 nan 8.230 nan 0.000 0.421 283 P HA 0.087 nan 4.420 nan 0.000 0.275 283 P C -1.013 176.293 177.300 0.011 0.000 1.276 283 P CA -0.248 62.857 63.100 0.008 0.000 0.782 283 P CB 0.690 32.393 31.700 0.005 0.000 0.851 284 K N 3.403 123.808 120.400 0.009 0.000 2.126 284 K HA 0.217 4.537 4.320 -0.000 0.000 0.257 284 K C 1.442 178.048 176.600 0.010 0.000 1.007 284 K CA -0.636 55.657 56.287 0.010 0.000 0.928 284 K CB 0.517 33.020 32.500 0.004 0.000 1.013 284 K HN 0.250 nan 8.250 nan 0.000 0.473 285 I N 2.004 122.581 120.570 0.013 0.000 2.530 285 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 285 I C 1.549 177.670 176.117 0.007 0.000 1.179 285 I CA 1.503 62.811 61.300 0.013 0.000 1.440 285 I CB -0.165 37.844 38.000 0.016 0.000 1.087 285 I HN 0.893 nan 8.210 nan 0.000 0.440 286 G N -0.563 108.239 108.800 0.003 0.000 2.548 286 G HA2 0.104 4.063 3.960 -0.000 0.000 0.221 286 G HA3 0.104 4.063 3.960 -0.000 0.000 0.221 286 G C 1.282 176.182 174.900 0.001 0.000 1.796 286 G CA 0.523 45.624 45.100 0.001 0.000 0.889 286 G HN 0.343 nan 8.290 nan 0.000 0.599 287 G N -0.712 108.087 108.800 -0.001 0.000 3.337 287 G HA2 0.418 4.377 3.960 -0.000 0.000 0.246 287 G HA3 0.418 4.377 3.960 -0.000 0.000 0.246 287 G C 1.106 176.004 174.900 -0.003 0.000 1.131 287 G CA 0.659 45.758 45.100 -0.002 0.000 0.773 287 G HN 1.723 nan 8.290 nan 0.000 0.544 288 G N -0.137 108.662 108.800 -0.001 0.000 2.162 288 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 288 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 288 G C 0.500 175.401 174.900 0.001 0.000 0.976 288 G CA 0.187 45.287 45.100 0.000 0.000 0.655 288 G HN 0.530 nan 8.290 nan 0.000 0.533 289 R N -0.021 120.479 120.500 -0.001 0.000 2.790 289 R HA 0.638 4.978 4.340 -0.000 0.000 0.274 289 R C -0.618 175.680 176.300 -0.002 0.000 1.334 289 R CA -0.171 55.928 56.100 -0.002 0.000 1.543 289 R CB 0.951 31.247 30.300 -0.007 0.000 1.154 289 R HN 0.192 nan 8.270 nan 0.000 0.601 290 V N 3.786 123.703 119.914 0.005 0.000 2.760 290 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 290 V C -1.167 174.939 176.094 0.022 0.000 1.077 290 V CA -1.083 61.222 62.300 0.009 0.000 0.910 290 V CB 2.246 34.074 31.823 0.008 0.000 1.008 290 V HN 0.478 nan 8.190 nan 0.000 0.424 291 L N 4.491 125.733 121.223 0.032 0.000 2.322 291 L HA 1.050 5.390 4.340 -0.000 0.000 0.279 291 L C -0.150 176.785 176.870 0.109 0.000 1.036 291 L CA 0.164 55.042 54.840 0.062 0.000 0.807 291 L CB 1.593 43.683 42.059 0.052 0.000 1.226 291 L HN 0.701 nan 8.230 nan 0.000 0.433 292 A N 3.371 126.254 122.820 0.105 0.000 2.355 292 A HA 0.872 5.192 4.320 -0.000 0.000 0.324 292 A C -1.411 176.259 177.584 0.143 0.000 1.117 292 A CA -0.405 51.673 52.037 0.069 0.000 0.785 292 A CB 0.971 19.971 19.000 -0.000 0.000 1.254 292 A HN 1.083 nan 8.150 nan 0.000 0.453 293 Y N -1.218 119.088 120.300 0.010 0.000 2.609 293 Y HA 0.782 5.332 4.550 -0.000 0.000 0.336 293 Y C -0.809 175.096 175.900 0.008 0.000 1.129 293 Y CA -0.950 57.157 58.100 0.011 0.000 1.040 293 Y CB 1.182 39.646 38.460 0.007 0.000 1.310 293 Y HN 0.689 nan 8.280 nan 0.000 0.460 294 E N 2.147 122.457 120.200 0.183 0.000 2.222 294 E HA 0.656 5.006 4.350 -0.000 0.000 0.267 294 E C -2.146 174.560 176.600 0.176 0.000 0.884 294 E CA -1.036 55.420 56.400 0.094 0.000 0.764 294 E CB 2.164 31.883 29.700 0.031 0.000 1.169 294 E HN 0.835 nan 8.360 nan 0.000 0.413 295 L N 5.400 126.707 121.223 0.139 0.000 2.406 295 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 295 L C -1.697 175.196 176.870 0.039 0.000 0.980 295 L CA -0.893 54.021 54.840 0.124 0.000 0.831 295 L CB 1.572 43.752 42.059 0.201 0.000 1.253 295 L HN 0.522 nan 8.230 nan 0.000 0.406 296 L N 6.579 127.810 121.223 0.013 0.000 2.415 296 L HA 0.602 4.941 4.340 -0.000 0.000 0.268 296 L C -1.420 175.437 176.870 -0.021 0.000 0.984 296 L CA 0.061 54.893 54.840 -0.013 0.000 0.853 296 L CB 1.399 43.444 42.059 -0.024 0.000 1.215 296 L HN 0.429 nan 8.230 nan 0.000 0.419 297 I N 6.594 127.149 120.570 -0.025 0.000 2.359 297 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 297 I C -1.981 174.112 176.117 -0.040 0.000 1.018 297 I CA -1.693 59.584 61.300 -0.038 0.000 1.173 297 I CB 1.262 39.239 38.000 -0.038 0.000 1.326 297 I HN 0.486 nan 8.210 nan 0.000 0.462 298 P HA 0.038 nan 4.420 nan 0.000 0.262 298 P C -1.027 176.242 177.300 -0.051 0.000 1.199 298 P CA -0.025 63.046 63.100 -0.048 0.000 0.763 298 P CB 0.130 31.796 31.700 -0.057 0.000 0.790 299 N N 0.221 118.898 118.700 -0.038 0.000 2.477 299 N HA 0.182 4.922 4.740 -0.000 0.000 0.284 299 N C 0.679 176.172 175.510 -0.028 0.000 1.182 299 N CA -0.788 52.241 53.050 -0.034 0.000 0.949 299 N CB -0.465 38.007 38.487 -0.024 0.000 1.204 299 N HN 0.129 nan 8.380 nan 0.000 0.526 300 T N -1.239 113.301 114.554 -0.025 0.000 2.836 300 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 300 T C 1.530 176.227 174.700 -0.005 0.000 1.080 300 T CA 1.797 63.888 62.100 -0.014 0.000 1.128 300 T CB -0.583 68.280 68.868 -0.008 0.000 0.839 300 T HN 0.703 nan 8.240 nan 0.000 0.507 301 A N 1.445 124.261 122.820 -0.007 0.000 1.835 301 A HA 0.199 4.519 4.320 -0.000 0.000 0.213 301 A C 2.287 179.869 177.584 -0.003 0.000 1.210 301 A CA 0.780 52.815 52.037 -0.003 0.000 0.605 301 A CB -0.684 18.314 19.000 -0.004 0.000 0.860 301 A HN 0.473 nan 8.150 nan 0.000 0.447 302 I N -0.198 120.366 120.570 -0.009 0.000 2.315 302 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 302 I C 2.638 178.750 176.117 -0.008 0.000 1.125 302 I CA 0.965 62.259 61.300 -0.010 0.000 1.392 302 I CB -0.367 37.622 38.000 -0.018 0.000 1.065 302 I HN 0.248 nan 8.210 nan 0.000 0.424 303 R N 0.995 121.491 120.500 -0.007 0.000 2.094 303 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 303 R C 1.896 178.205 176.300 0.015 0.000 1.137 303 R CA 2.053 58.157 56.100 0.005 0.000 0.943 303 R CB -1.377 28.931 30.300 0.014 0.000 0.850 303 R HN 0.531 nan 8.270 nan 0.000 0.433 304 N N 0.336 119.045 118.700 0.014 0.000 2.289 304 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 304 N C 1.705 177.219 175.510 0.007 0.000 1.016 304 N CA 0.420 53.478 53.050 0.014 0.000 0.872 304 N CB 0.014 38.508 38.487 0.012 0.000 0.973 304 N HN 0.039 nan 8.380 nan 0.000 0.433 305 L N 0.881 122.106 121.223 0.003 0.000 2.027 305 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 305 L C 2.018 178.885 176.870 -0.005 0.000 1.074 305 L CA 1.529 56.370 54.840 0.001 0.000 0.745 305 L CB -0.983 41.076 42.059 0.001 0.000 0.898 305 L HN 0.267 nan 8.230 nan 0.000 0.433 306 I N -0.727 119.838 120.570 -0.009 0.000 2.315 306 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 306 I C 2.745 178.853 176.117 -0.015 0.000 1.117 306 I CA 0.748 62.036 61.300 -0.019 0.000 1.404 306 I CB -0.426 37.562 38.000 -0.020 0.000 1.071 306 I HN 0.248 nan 8.210 nan 0.000 0.419 307 R N 1.765 122.263 120.500 -0.003 0.000 2.103 307 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 307 R C 1.228 177.524 176.300 -0.007 0.000 1.142 307 R CA 1.688 57.787 56.100 -0.001 0.000 0.960 307 R CB -0.058 30.247 30.300 0.009 0.000 0.858 307 R HN 0.407 nan 8.270 nan 0.000 0.439 308 E N -0.176 120.021 120.200 -0.005 0.000 2.349 308 E HA 0.017 4.367 4.350 -0.000 0.000 0.201 308 E C -0.181 176.417 176.600 -0.005 0.000 1.087 308 E CA 0.029 56.427 56.400 -0.004 0.000 1.128 308 E CB 0.248 29.948 29.700 0.000 0.000 1.188 308 E HN 0.382 nan 8.360 nan 0.000 0.445 309 N N 1.463 120.156 118.700 -0.012 0.000 2.946 309 N HA -0.278 4.462 4.740 -0.000 0.000 0.223 309 N C -0.205 175.295 175.510 -0.016 0.000 0.850 309 N CA 1.401 54.442 53.050 -0.015 0.000 1.057 309 N CB -0.901 37.587 38.487 0.001 0.000 1.020 309 N HN 0.118 nan 8.380 nan 0.000 0.616 310 K N 1.101 121.497 120.400 -0.006 0.000 2.165 310 K HA 0.100 4.420 4.320 -0.000 0.000 0.270 310 K C 1.187 177.786 176.600 -0.001 0.000 1.091 310 K CA -0.002 56.286 56.287 0.002 0.000 1.019 310 K CB -0.050 32.454 32.500 0.007 0.000 1.101 310 K HN 0.313 nan 8.250 nan 0.000 0.397 311 L N 2.275 123.496 121.223 -0.004 0.000 2.187 311 L HA -0.113 4.227 4.340 -0.000 0.000 0.197 311 L C 1.932 178.831 176.870 0.048 0.000 1.090 311 L CA 0.135 54.968 54.840 -0.011 0.000 0.781 311 L CB -0.406 41.598 42.059 -0.092 0.000 0.956 311 L HN 0.529 nan 8.230 nan 0.000 0.463 312 Q N -0.138 119.702 119.800 0.066 0.000 2.508 312 Q HA -0.170 4.169 4.340 -0.000 0.000 0.214 312 Q C 1.671 177.733 176.000 0.103 0.000 0.979 312 Q CA 0.986 56.849 55.803 0.101 0.000 0.911 312 Q CB -0.792 27.966 28.738 0.033 0.000 0.969 312 Q HN 0.409 nan 8.270 nan 0.000 0.504 313 Q N 0.130 119.970 119.800 0.066 0.000 2.297 313 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 313 Q C 1.660 177.695 176.000 0.057 0.000 0.962 313 Q CA 1.040 56.875 55.803 0.054 0.000 0.879 313 Q CB 0.339 29.096 28.738 0.031 0.000 0.947 313 Q HN 0.439 nan 8.270 nan 0.000 0.462 314 V N -0.571 119.380 119.914 0.063 0.000 2.649 314 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 314 V C 1.825 177.953 176.094 0.057 0.000 1.054 314 V CA 1.049 63.374 62.300 0.042 0.000 1.073 314 V CB -0.748 31.087 31.823 0.020 0.000 0.699 314 V HN 0.275 nan 8.190 nan 0.000 0.463 315 Y N 1.414 121.714 120.300 0.001 0.000 2.165 315 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 315 Y C 2.882 178.784 175.900 0.003 0.000 1.155 315 Y CA 1.990 60.093 58.100 0.005 0.000 1.164 315 Y CB -0.085 38.381 38.460 0.010 0.000 0.978 315 Y HN 0.191 nan 8.280 nan 0.000 0.513 316 S N 0.126 115.949 115.700 0.204 0.000 2.365 316 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 316 S C 0.919 175.549 174.600 0.050 0.000 1.039 316 S CA 0.741 59.010 58.200 0.115 0.000 1.033 316 S CB -0.465 62.781 63.200 0.076 0.000 0.887 316 S HN 0.127 nan 8.310 nan 0.000 0.447 332 Q N 0.468 120.276 119.800 0.013 0.000 2.135 332 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 332 Q C 0.219 176.226 176.000 0.012 0.000 0.981 332 Q CA 1.768 57.590 55.803 0.032 0.000 0.856 332 Q CB -0.043 28.690 28.738 -0.008 0.000 0.902 332 Q HN 0.332 nan 8.270 nan 0.000 0.425 333 T N 0.114 114.608 114.554 -0.101 0.000 3.272 333 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 333 T C 1.087 175.716 174.700 -0.118 0.000 1.082 333 T CA 0.113 62.088 62.100 -0.208 0.000 0.968 333 T CB 0.176 68.706 68.868 -0.563 0.000 1.015 333 T HN 0.171 nan 8.240 nan 0.000 0.563 334 L N -1.331 119.885 121.223 -0.011 0.000 2.547 334 L HA 0.291 4.631 4.340 -0.000 0.000 0.218 334 L C 2.038 178.981 176.870 0.121 0.000 1.048 334 L CA 0.149 55.014 54.840 0.040 0.000 0.859 334 L CB -0.377 41.710 42.059 0.046 0.000 1.128 334 L HN 0.190 nan 8.230 nan 0.000 0.483 335 Y N 1.667 121.990 120.300 0.039 0.000 2.114 335 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 335 Y C 2.572 178.495 175.900 0.039 0.000 1.143 335 Y CA 1.855 60.002 58.100 0.078 0.000 1.135 335 Y CB 0.078 38.567 38.460 0.048 0.000 0.980 335 Y HN -0.034 nan 8.280 nan 0.000 0.499 336 K N -0.353 119.971 120.400 -0.126 0.000 2.442 336 K HA -0.129 4.191 4.320 -0.000 0.000 0.198 336 K C 1.360 177.855 176.600 -0.174 0.000 1.044 336 K CA 1.017 57.172 56.287 -0.221 0.000 0.948 336 K CB -0.062 32.396 32.500 -0.070 0.000 0.762 336 K HN 0.372 nan 8.250 nan 0.000 0.472 337 L N -0.660 120.502 121.223 -0.101 0.000 2.286 337 L HA 0.016 4.356 4.340 -0.000 0.000 0.203 337 L C 1.957 178.813 176.870 -0.024 0.000 1.068 337 L CA 0.891 55.699 54.840 -0.053 0.000 0.811 337 L CB -0.446 41.604 42.059 -0.015 0.000 0.989 337 L HN 0.186 nan 8.230 nan 0.000 0.467 338 Y N 1.163 121.401 120.300 -0.103 0.000 2.243 338 Y HA -0.211 4.340 4.550 0.000 0.000 0.293 338 Y C 2.409 178.242 175.900 -0.111 0.000 1.124 338 Y CA 1.703 59.757 58.100 -0.077 0.000 1.159 338 Y CB -0.058 38.384 38.460 -0.030 0.000 1.008 338 Y HN 0.183 nan 8.280 nan 0.000 0.527 339 K N 0.262 120.286 120.400 -0.627 0.000 2.360 339 K HA -0.219 4.101 4.320 -0.000 0.000 0.201 339 K C 1.773 178.116 176.600 -0.429 0.000 1.046 339 K CA 1.902 57.792 56.287 -0.661 0.000 0.945 339 K CB -0.260 31.839 32.500 -0.668 0.000 0.750 339 K HN 0.474 nan 8.250 nan 0.000 0.464 340 Q N 0.247 119.858 119.800 -0.314 0.000 2.392 340 Q HA 0.085 4.424 4.340 -0.000 0.000 0.203 340 Q C -0.108 175.798 176.000 -0.156 0.000 0.917 340 Q CA 0.415 56.100 55.803 -0.197 0.000 0.939 340 Q CB 0.442 29.095 28.738 -0.142 0.000 1.063 340 Q HN 0.626 nan 8.270 nan 0.000 0.516 341 G N 1.131 109.819 108.800 -0.187 0.000 2.368 341 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.290 341 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.290 341 G C 0.026 174.908 174.900 -0.030 0.000 1.098 341 G CA 0.230 45.269 45.100 -0.102 0.000 1.073 341 G HN 0.345 nan 8.290 nan 0.000 0.511 342 L N -0.877 120.346 121.223 -0.001 0.000 2.766 342 L HA 0.479 4.819 4.340 -0.000 0.000 0.241 342 L C 1.219 178.115 176.870 0.044 0.000 1.080 342 L CA 0.603 55.451 54.840 0.013 0.000 0.909 342 L CB 0.310 42.367 42.059 -0.004 0.000 1.277 342 L HN 0.593 nan 8.230 nan 0.000 0.510 343 I N -3.484 117.140 120.570 0.090 0.000 2.730 343 I HA 0.572 4.742 4.170 -0.000 0.000 0.298 343 I C -0.012 176.187 176.117 0.137 0.000 1.089 343 I CA -0.757 60.597 61.300 0.089 0.000 1.041 343 I CB 1.898 39.939 38.000 0.068 0.000 1.235 343 I HN -0.104 nan 8.210 nan 0.000 0.423 344 T N 1.565 116.152 114.554 0.055 0.000 2.907 344 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 344 T C 0.835 175.442 174.700 -0.155 0.000 1.017 344 T CA -0.625 61.479 62.100 0.005 0.000 1.118 344 T CB 1.494 70.358 68.868 -0.007 0.000 0.948 344 T HN 0.755 nan 8.240 nan 0.000 0.531 345 L N 0.315 121.326 121.223 -0.353 0.000 2.556 345 L HA -0.028 4.311 4.340 -0.000 0.000 0.230 345 L C 1.997 178.713 176.870 -0.256 0.000 1.163 345 L CA 1.685 56.192 54.840 -0.556 0.000 0.819 345 L CB -0.317 41.430 42.059 -0.521 0.000 0.939 345 L HN 0.826 nan 8.230 nan 0.000 0.452 346 E N -1.792 118.318 120.200 -0.149 0.000 2.508 346 E HA -0.005 4.345 4.350 -0.000 0.000 0.217 346 E C 1.405 177.970 176.600 -0.058 0.000 0.896 346 E CA 0.243 56.590 56.400 -0.087 0.000 1.118 346 E CB 0.201 29.866 29.700 -0.058 0.000 1.133 346 E HN 0.369 nan 8.360 nan 0.000 0.526 347 D N 0.186 120.554 120.400 -0.053 0.000 2.213 347 D HA 0.105 4.744 4.640 -0.000 0.000 0.205 347 D C 0.637 176.921 176.300 -0.026 0.000 0.961 347 D CA 0.686 54.669 54.000 -0.028 0.000 0.853 347 D CB 0.197 40.989 40.800 -0.013 0.000 0.967 347 D HN 0.205 nan 8.370 nan 0.000 0.496 351 A N 0.916 123.740 122.820 0.006 0.000 2.072 351 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 351 A C 1.227 178.824 177.584 0.022 0.000 1.156 351 A CA 0.771 52.818 52.037 0.017 0.000 0.701 351 A CB 0.089 19.100 19.000 0.018 0.000 0.816 351 A HN 0.103 nan 8.150 nan 0.000 0.458 352 S N 0.771 116.482 115.700 0.018 0.000 2.465 352 S HA 0.287 4.757 4.470 -0.000 0.000 0.280 352 S C -0.983 173.635 174.600 0.031 0.000 1.232 352 S CA -1.207 57.009 58.200 0.026 0.000 1.066 352 S CB 0.480 63.693 63.200 0.021 0.000 0.929 352 S HN 0.203 nan 8.310 nan 0.000 0.494 353 P HA -0.134 nan 4.420 nan 0.000 0.218 353 P C -0.163 177.155 177.300 0.031 0.000 1.165 353 P CA 1.346 64.474 63.100 0.047 0.000 0.922 353 P CB 0.057 31.806 31.700 0.081 0.000 0.794 354 D N -2.666 117.757 120.400 0.038 0.000 2.414 354 D HA 0.185 4.825 4.640 -0.000 0.000 0.232 354 D C -1.839 174.470 176.300 0.014 0.000 1.070 354 D CA -2.358 51.652 54.000 0.017 0.000 0.839 354 D CB 0.828 41.633 40.800 0.009 0.000 1.079 354 D HN -0.110 nan 8.370 nan 0.000 0.521 355 P HA -0.144 nan 4.420 nan 0.000 0.216 355 P C 1.172 178.470 177.300 -0.003 0.000 1.150 355 P CA 0.997 64.096 63.100 -0.002 0.000 0.837 355 P CB 0.386 32.081 31.700 -0.008 0.000 0.786 356 K N -0.142 120.255 120.400 -0.005 0.000 2.032 356 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 356 K C 1.918 178.516 176.600 -0.003 0.000 1.048 356 K CA 1.411 57.694 56.287 -0.007 0.000 0.927 356 K CB -0.319 32.173 32.500 -0.014 0.000 0.712 356 K HN 0.178 nan 8.250 nan 0.000 0.441 357 E N 0.095 120.300 120.200 0.009 0.000 2.512 357 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 357 E C -0.124 176.475 176.600 -0.003 0.000 1.083 357 E CA -0.016 56.393 56.400 0.015 0.000 0.873 357 E CB 0.305 30.040 29.700 0.058 0.000 0.897 357 E HN -0.011 nan 8.360 nan 0.000 0.514 358 L N -1.045 120.175 121.223 -0.005 0.000 2.311 358 L HA 0.168 4.507 4.340 -0.000 0.000 0.245 358 L C 0.681 177.546 176.870 -0.008 0.000 1.181 358 L CA 0.245 55.079 54.840 -0.010 0.000 1.167 358 L CB 1.122 43.198 42.059 0.027 0.000 1.646 358 L HN 0.101 nan 8.230 nan 0.000 0.491 359 E N -0.048 120.160 120.200 0.014 0.000 5.016 359 E HA -0.365 3.985 4.350 -0.000 0.000 0.207 359 E C 0.561 177.167 176.600 0.011 0.000 0.988 359 E CA 1.632 58.043 56.400 0.018 0.000 1.638 359 E CB -0.925 28.774 29.700 -0.001 0.000 1.784 359 E HN 0.546 nan 8.360 nan 0.000 0.368 360 R N 0.000 120.491 120.500 -0.015 0.000 2.786 360 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 360 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 360 R CB 0.000 30.274 30.300 -0.042 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535