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 3htp_1_A DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDNHNGK LcKLNGIAPL DATA SEQUENCE QLGKcNVAGW LLGNPEcDLL LTANSWSYII ETSNSENGTc YPGEFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKA SSWPNHETKG VTAAcSYFGA SSFYRNLLWI DATA SEQUENCE TKKGTSYPKL SKSYTNNKGK EVLVLWGVHH PPTTSEQQTL YQNTDAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR GQAGRMNYYW TLLDQGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNKGS DSGIITSDAP VHNcDTKcQT PHGAINSTLP FQNVHPITIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PSI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 T N -0.860 113.693 114.554 -0.002 0.000 2.883 6 T HA 0.836 5.186 4.350 0.001 0.000 0.301 6 T C -0.759 173.939 174.700 -0.002 0.000 1.158 6 T CA -0.820 61.278 62.100 -0.002 0.000 1.007 6 T CB 1.909 70.775 68.868 -0.003 0.000 1.186 6 T HN 0.345 nan 8.240 nan 0.000 0.499 7 I N 0.698 121.267 120.570 -0.001 0.000 2.619 7 I HA 0.690 4.860 4.170 0.001 0.000 0.292 7 I C -1.412 174.705 176.117 -0.000 0.000 1.100 7 I CA -0.732 60.568 61.300 -0.000 0.000 1.043 7 I CB 1.419 39.421 38.000 0.002 0.000 1.239 7 I HN 1.004 nan 8.210 nan 0.000 0.420 8 C N 7.374 126.673 119.300 -0.002 0.000 2.547 8 C HA 0.557 5.017 4.460 0.001 0.000 0.313 8 C C -0.422 174.569 174.990 0.002 0.000 1.191 8 C CA -0.828 58.188 59.018 -0.003 0.000 1.474 8 C CB 1.389 29.120 27.740 -0.014 0.000 2.081 8 C HN 0.550 nan 8.230 nan 0.000 0.476 9 I N 3.216 123.793 120.570 0.012 0.000 2.336 9 I HA 0.705 4.876 4.170 0.001 0.000 0.292 9 I C 0.199 176.336 176.117 0.035 0.000 0.991 9 I CA 0.660 61.975 61.300 0.027 0.000 1.227 9 I CB 0.751 38.773 38.000 0.036 0.000 1.366 9 I HN 0.920 nan 8.210 nan 0.000 0.466 10 G N 7.007 115.824 108.800 0.028 0.000 3.021 10 G HA2 0.619 4.580 3.960 0.001 0.000 0.290 10 G HA3 0.619 4.580 3.960 0.001 0.000 0.290 10 G C -1.865 173.093 174.900 0.096 0.000 1.291 10 G CA -0.513 44.585 45.100 -0.003 0.000 0.834 10 G HN 0.644 nan 8.290 nan 0.000 0.564 11 Y N -2.219 118.097 120.300 0.028 0.000 2.581 11 Y HA 0.749 5.299 4.550 0.001 0.000 0.345 11 Y C -0.109 175.830 175.900 0.065 0.000 1.036 11 Y CA -1.526 56.604 58.100 0.050 0.000 1.042 11 Y CB 0.722 39.204 38.460 0.036 0.000 1.289 11 Y HN 0.791 nan 8.280 nan 0.000 0.471 12 H N 1.297 120.482 119.070 0.191 0.000 2.913 12 H HA 0.571 5.128 4.556 0.001 0.000 0.365 12 H C -0.868 174.525 175.328 0.109 0.000 1.155 12 H CA 0.805 56.917 56.048 0.107 0.000 1.417 12 H CB 0.595 30.425 29.762 0.112 0.000 1.386 12 H HN 1.056 nan 8.280 nan 0.000 0.614 13 A N 3.443 125.711 122.820 -0.920 0.000 2.594 13 A HA 0.489 4.809 4.320 0.001 0.000 0.296 13 A C -1.228 175.945 177.584 -0.686 0.000 1.061 13 A CA -0.389 51.293 52.037 -0.592 0.000 0.689 13 A CB 1.210 20.059 19.000 -0.252 0.000 1.280 13 A HN 1.015 nan 8.150 nan 0.000 0.406 14 N N -0.193 118.300 118.700 -0.344 0.000 3.439 14 N HA 0.353 5.093 4.740 0.001 0.000 0.313 14 N C -0.300 175.171 175.510 -0.064 0.000 1.598 14 N CA -0.231 52.735 53.050 -0.139 0.000 0.830 14 N CB 0.219 38.725 38.487 0.032 0.000 1.849 14 N HN 0.388 nan 8.380 nan 0.000 0.598 15 N N -1.155 117.539 118.700 -0.009 0.000 2.313 15 N HA 0.062 4.803 4.740 0.001 0.000 0.207 15 N C -0.499 175.014 175.510 0.005 0.000 1.141 15 N CA -0.231 52.817 53.050 -0.003 0.000 0.830 15 N CB -0.283 38.210 38.487 0.010 0.000 1.008 15 N HN 0.489 nan 8.380 nan 0.000 0.481 16 S N 0.427 116.129 115.700 0.003 0.000 2.562 16 S HA 0.180 4.650 4.470 0.001 0.000 0.281 16 S C 0.945 175.542 174.600 -0.004 0.000 1.333 16 S CA -0.015 58.191 58.200 0.011 0.000 1.052 16 S CB 0.387 63.589 63.200 0.004 0.000 0.884 16 S HN 0.491 nan 8.310 nan 0.000 0.506 17 T N 0.405 114.961 114.554 0.004 0.000 3.145 17 T HA 0.263 4.613 4.350 0.001 0.000 0.281 17 T C -0.472 174.228 174.700 0.001 0.000 1.003 17 T CA -0.638 61.461 62.100 -0.001 0.000 0.901 17 T CB -0.215 68.653 68.868 0.001 0.000 1.112 17 T HN 0.500 nan 8.240 nan 0.000 0.535 18 D N 3.806 124.210 120.400 0.006 0.000 2.443 18 D HA 0.340 4.981 4.640 0.001 0.000 0.239 18 D C 0.553 176.853 176.300 -0.000 0.000 1.136 18 D CA 0.590 54.595 54.000 0.009 0.000 0.879 18 D CB 1.134 41.947 40.800 0.021 0.000 1.195 18 D HN 0.545 nan 8.370 nan 0.000 0.443 19 T N -2.051 112.502 114.554 -0.001 0.000 2.893 19 T HA 0.675 5.025 4.350 0.001 0.000 0.293 19 T C -0.146 174.551 174.700 -0.006 0.000 1.027 19 T CA -0.908 61.188 62.100 -0.006 0.000 0.988 19 T CB 1.358 70.221 68.868 -0.008 0.000 1.043 19 T HN 0.247 nan 8.240 nan 0.000 0.461 20 V N -1.097 118.812 119.914 -0.009 0.000 3.126 20 V HA 0.894 5.014 4.120 0.001 0.000 0.314 20 V C -1.520 174.565 176.094 -0.015 0.000 1.138 20 V CA -1.080 61.214 62.300 -0.010 0.000 1.034 20 V CB 2.004 33.823 31.823 -0.007 0.000 1.075 20 V HN 0.891 nan 8.190 nan 0.000 0.442 21 D N 0.963 121.351 120.400 -0.019 0.000 2.342 21 D HA 0.772 5.412 4.640 0.001 0.000 0.243 21 D C -0.128 176.159 176.300 -0.022 0.000 1.019 21 D CA 0.082 54.069 54.000 -0.022 0.000 0.864 21 D CB 2.073 42.857 40.800 -0.026 0.000 1.315 21 D HN 1.148 nan 8.370 nan 0.000 0.468 22 T N -3.077 111.464 114.554 -0.022 0.000 2.916 22 T HA 0.370 4.721 4.350 0.001 0.000 0.292 22 T C 1.267 175.954 174.700 -0.021 0.000 1.064 22 T CA -0.705 61.383 62.100 -0.021 0.000 1.011 22 T CB 1.127 69.983 68.868 -0.020 0.000 1.152 22 T HN 0.118 nan 8.240 nan 0.000 0.510 23 V N 0.111 120.013 119.914 -0.020 0.000 2.568 23 V HA -0.026 4.095 4.120 0.001 0.000 0.253 23 V C 1.864 177.947 176.094 -0.018 0.000 1.072 23 V CA 1.280 63.568 62.300 -0.020 0.000 1.084 23 V CB -1.352 30.461 31.823 -0.018 0.000 0.676 23 V HN 0.805 nan 8.190 nan 0.000 0.469 24 L N -0.492 120.720 121.223 -0.018 0.000 2.357 24 L HA 0.396 4.737 4.340 0.001 0.000 0.211 24 L C 1.204 178.064 176.870 -0.016 0.000 1.075 24 L CA 0.698 55.528 54.840 -0.016 0.000 0.830 24 L CB 0.144 42.193 42.059 -0.016 0.000 0.996 24 L HN 0.487 nan 8.230 nan 0.000 0.467 25 E N 0.596 120.786 120.200 -0.018 0.000 2.321 25 E HA 0.280 4.631 4.350 0.001 0.000 0.278 25 E C -1.169 175.421 176.600 -0.018 0.000 0.902 25 E CA -0.600 55.790 56.400 -0.017 0.000 0.758 25 E CB 1.945 31.634 29.700 -0.017 0.000 1.213 25 E HN -0.034 nan 8.360 nan 0.000 0.426 26 K N 2.378 122.767 120.400 -0.017 0.000 2.154 26 K HA 0.261 4.581 4.320 0.001 0.000 0.264 26 K C -0.390 176.200 176.600 -0.016 0.000 1.008 26 K CA -0.642 55.635 56.287 -0.017 0.000 0.937 26 K CB 0.422 32.912 32.500 -0.017 0.000 1.002 26 K HN 0.504 nan 8.250 nan 0.000 0.469 27 N N 0.561 119.251 118.700 -0.016 0.000 2.607 27 N HA -0.165 4.575 4.740 0.001 0.000 0.285 27 N C -1.307 174.194 175.510 -0.015 0.000 1.151 27 N CA 0.431 53.472 53.050 -0.014 0.000 0.749 27 N CB -0.904 37.575 38.487 -0.013 0.000 0.923 27 N HN 0.206 nan 8.380 nan 0.000 0.552 28 V N 1.655 121.559 119.914 -0.016 0.000 2.370 28 V HA 0.217 4.337 4.120 0.001 0.000 0.279 28 V C 0.864 176.947 176.094 -0.018 0.000 1.029 28 V CA -0.572 61.717 62.300 -0.018 0.000 0.870 28 V CB 1.862 33.672 31.823 -0.021 0.000 0.984 28 V HN 0.347 nan 8.190 nan 0.000 0.451 29 T N 5.670 120.213 114.554 -0.018 0.000 2.799 29 T HA 0.372 4.723 4.350 0.001 0.000 0.296 29 T C 0.049 174.731 174.700 -0.030 0.000 0.947 29 T CA -0.013 62.075 62.100 -0.020 0.000 1.141 29 T CB 0.688 69.545 68.868 -0.019 0.000 0.891 29 T HN 0.698 nan 8.240 nan 0.000 0.533 30 V N 1.254 121.148 119.914 -0.034 0.000 2.919 30 V HA 0.638 4.758 4.120 0.001 0.000 0.316 30 V C 1.341 177.378 176.094 -0.095 0.000 1.077 30 V CA -0.507 61.761 62.300 -0.054 0.000 0.977 30 V CB 1.308 33.111 31.823 -0.035 0.000 1.039 30 V HN 0.831 nan 8.190 nan 0.000 0.441 31 T N -1.239 113.201 114.554 -0.190 0.000 2.821 31 T HA 0.014 4.364 4.350 0.001 0.000 0.267 31 T C 0.595 174.980 174.700 -0.524 0.000 1.046 31 T CA 1.350 63.200 62.100 -0.416 0.000 1.139 31 T CB -0.518 67.989 68.868 -0.603 0.000 0.871 31 T HN 0.902 nan 8.240 nan 0.000 0.454 32 H N 0.667 119.775 119.070 0.063 0.000 2.947 32 H HA 0.636 5.192 4.556 0.001 0.000 0.354 32 H C -0.706 174.640 175.328 0.029 0.000 1.085 32 H CA -0.889 55.186 56.048 0.045 0.000 1.253 32 H CB 1.778 31.566 29.762 0.043 0.000 1.757 32 H HN 0.441 nan 8.280 nan 0.000 0.523 33 S N 1.174 116.955 115.700 0.136 0.000 2.745 33 S HA 0.835 5.305 4.470 0.001 0.000 0.306 33 S C -0.705 173.935 174.600 0.067 0.000 1.137 33 S CA -0.767 57.480 58.200 0.079 0.000 0.900 33 S CB 2.241 65.470 63.200 0.049 0.000 1.176 33 S HN 0.270 nan 8.310 nan 0.000 0.520 34 V N 1.216 121.159 119.914 0.049 0.000 2.808 34 V HA 0.481 4.602 4.120 0.001 0.000 0.308 34 V C -0.736 175.383 176.094 0.041 0.000 1.099 34 V CA -0.817 61.508 62.300 0.042 0.000 0.920 34 V CB 1.823 33.669 31.823 0.039 0.000 1.014 34 V HN 1.006 nan 8.190 nan 0.000 0.425 35 N N 3.353 122.076 118.700 0.039 0.000 2.479 35 N HA 0.495 5.235 4.740 0.001 0.000 0.285 35 N C -0.110 175.437 175.510 0.061 0.000 1.075 35 N CA -0.535 52.541 53.050 0.044 0.000 0.967 35 N CB 1.132 39.642 38.487 0.037 0.000 1.137 35 N HN 0.644 nan 8.380 nan 0.000 0.472 36 L N 3.496 124.772 121.223 0.088 0.000 3.014 36 L HA 0.301 4.642 4.340 0.001 0.000 0.263 36 L C -0.720 176.272 176.870 0.204 0.000 1.207 36 L CA -0.144 54.784 54.840 0.146 0.000 1.017 36 L CB 0.426 42.610 42.059 0.208 0.000 1.360 36 L HN 0.448 nan 8.230 nan 0.000 0.560 37 L N 0.673 121.972 121.223 0.127 0.000 2.388 37 L HA 0.438 4.779 4.340 0.001 0.000 0.267 37 L C -0.042 176.883 176.870 0.091 0.000 0.995 37 L CA -0.148 54.766 54.840 0.124 0.000 0.864 37 L CB 1.088 43.187 42.059 0.067 0.000 1.216 37 L HN -0.137 nan 8.230 nan 0.000 0.430 38 E N 2.759 123.019 120.200 0.100 0.000 2.292 38 E HA 0.124 4.474 4.350 0.001 0.000 0.265 38 E C -0.433 176.222 176.600 0.093 0.000 1.093 38 E CA 0.206 56.655 56.400 0.082 0.000 0.922 38 E CB 0.703 30.452 29.700 0.081 0.000 1.001 38 E HN 0.655 nan 8.360 nan 0.000 0.444 39 D N 1.585 122.028 120.400 0.072 0.000 2.673 39 D HA 0.072 4.712 4.640 0.001 0.000 0.278 39 D C -0.792 175.536 176.300 0.047 0.000 1.393 39 D CA -0.637 53.409 54.000 0.076 0.000 0.805 39 D CB -0.214 40.619 40.800 0.055 0.000 1.110 39 D HN 0.198 nan 8.370 nan 0.000 0.476 40 N N -0.541 118.180 118.700 0.035 0.000 2.308 40 N HA 0.495 5.236 4.740 0.001 0.000 0.283 40 N C -0.957 174.552 175.510 -0.002 0.000 1.105 40 N CA -0.825 52.191 53.050 -0.056 0.000 0.840 40 N CB 1.086 39.532 38.487 -0.068 0.000 1.633 40 N HN 0.176 nan 8.380 nan 0.000 0.476 41 H N -1.814 117.292 119.070 0.060 0.000 2.869 41 H HA 0.535 5.091 4.556 0.001 0.000 0.342 41 H C -0.383 174.974 175.328 0.048 0.000 1.250 41 H CA -1.158 54.926 56.048 0.060 0.000 1.217 41 H CB 0.771 30.586 29.762 0.088 0.000 1.917 41 H HN 0.696 nan 8.280 nan 0.000 0.586 42 N N -0.785 118.089 118.700 0.291 0.000 2.279 42 N HA 0.138 4.878 4.740 0.001 0.000 0.226 42 N C 0.478 176.145 175.510 0.261 0.000 1.126 42 N CA -0.091 53.075 53.050 0.194 0.000 0.846 42 N CB 0.246 38.801 38.487 0.113 0.000 1.050 42 N HN 0.978 nan 8.380 nan 0.000 0.502 43 G N 1.129 110.247 108.800 0.530 0.000 2.439 43 G HA2 -0.336 3.624 3.960 0.001 0.000 0.305 43 G HA3 -0.336 3.624 3.960 0.001 0.000 0.305 43 G C -0.431 174.560 174.900 0.151 0.000 0.966 43 G CA 0.723 45.993 45.100 0.284 0.000 0.890 43 G HN 0.541 nan 8.290 nan 0.000 0.513 44 K N -0.950 119.532 120.400 0.137 0.000 2.464 44 K HA 0.544 4.864 4.320 0.001 0.000 0.253 44 K C 0.007 176.663 176.600 0.093 0.000 0.933 44 K CA -1.043 55.329 56.287 0.141 0.000 0.801 44 K CB 1.896 34.523 32.500 0.212 0.000 1.271 44 K HN 0.047 nan 8.250 nan 0.000 0.430 45 L N 3.138 124.405 121.223 0.073 0.000 2.295 45 L HA 0.275 4.616 4.340 0.001 0.000 0.288 45 L C -0.135 176.807 176.870 0.121 0.000 1.079 45 L CA -0.676 54.222 54.840 0.096 0.000 0.830 45 L CB 0.083 42.188 42.059 0.078 0.000 1.200 45 L HN 0.647 nan 8.230 nan 0.000 0.438 46 c N 2.099 120.784 118.600 0.142 0.000 2.464 46 c HA 0.349 4.920 4.570 0.001 0.000 0.398 46 c C 0.706 174.907 174.090 0.186 0.000 1.451 46 c CA -1.000 55.408 56.329 0.132 0.000 1.986 46 c CB 1.068 43.635 42.510 0.096 0.000 2.004 46 c HN 0.637 nan 8.230 nan 0.000 0.530 47 K N 1.374 121.852 120.400 0.130 0.000 2.234 47 K HA 0.337 4.658 4.320 0.001 0.000 0.282 47 K C -0.747 175.942 176.600 0.148 0.000 1.039 47 K CA -0.307 56.060 56.287 0.134 0.000 0.928 47 K CB 0.557 33.097 32.500 0.067 0.000 1.039 47 K HN 0.364 nan 8.250 nan 0.000 0.470 48 L N 4.995 126.347 121.223 0.214 0.000 2.302 48 L HA 0.132 4.473 4.340 0.001 0.000 0.285 48 L C -0.783 176.130 176.870 0.071 0.000 1.090 48 L CA 0.529 55.441 54.840 0.121 0.000 0.866 48 L CB -1.396 40.744 42.059 0.136 0.000 1.244 48 L HN 0.808 nan 8.230 nan 0.000 0.435 49 N N 4.050 122.773 118.700 0.039 0.000 2.725 49 N HA -0.189 4.552 4.740 0.001 0.000 0.256 49 N C 1.028 176.550 175.510 0.021 0.000 1.087 49 N CA 0.351 53.414 53.050 0.021 0.000 0.690 49 N CB -0.937 37.556 38.487 0.011 0.000 0.891 49 N HN 1.018 nan 8.380 nan 0.000 0.553 50 G N -0.199 108.615 108.800 0.023 0.000 3.444 50 G HA2 -0.357 3.603 3.960 0.001 0.000 0.222 50 G HA3 -0.357 3.603 3.960 0.001 0.000 0.222 50 G C 0.271 175.182 174.900 0.018 0.000 1.358 50 G CA 0.412 45.522 45.100 0.017 0.000 0.880 50 G HN 0.444 nan 8.290 nan 0.000 0.555 51 I N 2.785 123.366 120.570 0.018 0.000 2.474 51 I HA 0.529 4.699 4.170 0.001 0.000 0.287 51 I C 1.132 177.264 176.117 0.024 0.000 1.048 51 I CA -0.116 61.192 61.300 0.012 0.000 1.383 51 I CB 1.433 39.429 38.000 -0.007 0.000 1.412 51 I HN 0.548 nan 8.210 nan 0.000 0.531 52 A N 9.099 131.919 122.820 0.000 0.000 2.287 52 A HA 0.618 4.938 4.320 0.001 0.000 0.273 52 A C -2.263 175.249 177.584 -0.120 0.000 1.091 52 A CA -1.183 50.831 52.037 -0.038 0.000 0.817 52 A CB -0.064 18.907 19.000 -0.048 0.000 1.069 52 A HN 0.502 nan 8.150 nan 0.000 0.492 53 P HA 0.398 nan 4.420 nan 0.000 0.293 53 P C -1.123 175.916 177.300 -0.434 0.000 1.304 53 P CA -0.389 62.312 63.100 -0.665 0.000 0.767 53 P CB 0.696 31.533 31.700 -1.439 0.000 1.247 54 L N 0.351 121.229 121.223 -0.576 0.000 2.319 54 L HA 0.379 4.720 4.340 0.001 0.000 0.281 54 L C -0.258 176.237 176.870 -0.624 0.000 1.005 54 L CA -0.413 54.020 54.840 -0.679 0.000 0.828 54 L CB 0.774 42.080 42.059 -1.256 0.000 1.227 54 L HN 0.257 nan 8.230 nan 0.000 0.415 55 Q N 4.521 124.027 119.800 -0.491 0.000 2.235 55 Q HA 0.428 4.769 4.340 0.001 0.000 0.250 55 Q C 0.166 175.910 176.000 -0.427 0.000 0.909 55 Q CA -0.232 55.339 55.803 -0.387 0.000 0.910 55 Q CB 2.141 30.711 28.738 -0.279 0.000 1.223 55 Q HN 0.770 nan 8.270 nan 0.000 0.432 56 L N 0.967 121.981 121.223 -0.349 0.000 2.840 56 L HA 0.240 4.580 4.340 0.001 0.000 0.249 56 L C 1.234 177.986 176.870 -0.196 0.000 1.119 56 L CA 0.327 54.975 54.840 -0.319 0.000 0.930 56 L CB 0.025 41.897 42.059 -0.312 0.000 1.295 56 L HN 1.029 nan 8.230 nan 0.000 0.534 57 G N 2.808 111.508 108.800 -0.167 0.000 2.672 57 G HA2 -0.461 3.499 3.960 0.001 0.000 0.332 57 G HA3 -0.461 3.499 3.960 0.001 0.000 0.332 57 G C 0.985 175.832 174.900 -0.087 0.000 1.213 57 G CA 1.038 46.068 45.100 -0.116 0.000 0.980 57 G HN 0.476 nan 8.290 nan 0.000 0.548 58 K N 0.114 120.471 120.400 -0.071 0.000 2.288 58 K HA 0.194 4.514 4.320 0.001 0.000 0.201 58 K C 1.235 177.808 176.600 -0.046 0.000 1.048 58 K CA 1.190 57.447 56.287 -0.050 0.000 0.956 58 K CB -0.257 32.220 32.500 -0.039 0.000 0.746 58 K HN 0.446 nan 8.250 nan 0.000 0.461 59 c N 2.600 121.166 118.600 -0.057 0.000 2.382 59 c HA 0.329 4.899 4.570 0.001 0.000 0.363 59 c C 0.206 174.270 174.090 -0.044 0.000 1.213 59 c CA -1.046 55.261 56.329 -0.037 0.000 2.363 59 c CB 0.684 43.181 42.510 -0.022 0.000 2.397 59 c HN 0.646 nan 8.230 nan 0.000 0.573 60 N N 0.047 118.742 118.700 -0.009 0.000 2.653 60 N HA 0.309 5.049 4.740 0.001 0.000 0.294 60 N C 0.527 176.071 175.510 0.056 0.000 1.305 60 N CA -0.626 52.422 53.050 -0.003 0.000 0.827 60 N CB 0.431 38.925 38.487 0.013 0.000 1.415 60 N HN 0.237 nan 8.380 nan 0.000 0.546 61 V N 0.499 120.457 119.914 0.073 0.000 2.252 61 V HA -0.271 3.849 4.120 0.001 0.000 0.249 61 V C 2.610 178.777 176.094 0.122 0.000 1.056 61 V CA 2.943 65.329 62.300 0.144 0.000 1.022 61 V CB -1.501 30.329 31.823 0.012 0.000 0.641 61 V HN 0.860 nan 8.190 nan 0.000 0.445 62 A N 0.385 123.243 122.820 0.064 0.000 1.902 62 A HA -0.102 4.219 4.320 0.001 0.000 0.217 62 A C 2.421 179.970 177.584 -0.059 0.000 1.181 62 A CA 2.043 53.976 52.037 -0.173 0.000 0.623 62 A CB -1.242 17.393 19.000 -0.609 0.000 0.818 62 A HN 0.557 nan 8.150 nan 0.000 0.443 63 G N -1.429 107.364 108.800 -0.011 0.000 2.402 63 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 63 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 63 G C 1.357 176.312 174.900 0.093 0.000 1.162 63 G CA 1.147 46.270 45.100 0.038 0.000 0.777 63 G HN 0.721 nan 8.290 nan 0.000 0.539 64 W N 1.451 122.701 121.300 -0.083 0.000 2.353 64 W HA -0.006 4.655 4.660 0.001 0.000 0.319 64 W C 2.199 178.694 176.519 -0.040 0.000 1.207 64 W CA 1.340 58.626 57.345 -0.098 0.000 1.291 64 W CB -0.733 28.612 29.460 -0.191 0.000 1.159 64 W HN 0.124 nan 8.180 nan 0.000 0.478 65 L N 0.304 121.221 121.223 -0.509 0.000 2.093 65 L HA -0.206 4.134 4.340 0.001 0.000 0.208 65 L C 2.617 179.405 176.870 -0.138 0.000 1.085 65 L CA 1.132 55.611 54.840 -0.601 0.000 0.755 65 L CB -0.956 40.787 42.059 -0.526 0.000 0.904 65 L HN 0.066 nan 8.230 nan 0.000 0.435 66 L N -0.332 120.817 121.223 -0.124 0.000 2.201 66 L HA -0.041 4.299 4.340 0.001 0.000 0.212 66 L C 1.352 178.191 176.870 -0.051 0.000 1.105 66 L CA 0.963 55.673 54.840 -0.216 0.000 0.775 66 L CB -0.575 41.126 42.059 -0.596 0.000 0.913 66 L HN 0.569 nan 8.230 nan 0.000 0.440 67 G N 0.444 109.272 108.800 0.047 0.000 2.167 67 G HA2 -0.238 3.722 3.960 0.001 0.000 0.194 67 G HA3 -0.238 3.722 3.960 0.001 0.000 0.194 67 G C 0.098 175.074 174.900 0.127 0.000 1.027 67 G CA -0.104 45.046 45.100 0.083 0.000 0.717 67 G HN 0.359 nan 8.290 nan 0.000 0.501 68 N N 0.608 119.406 118.700 0.162 0.000 2.353 68 N HA 0.094 4.835 4.740 0.001 0.000 0.248 68 N C -0.534 174.933 175.510 -0.073 0.000 1.240 68 N CA -0.257 52.817 53.050 0.040 0.000 0.862 68 N CB 1.069 39.582 38.487 0.044 0.000 1.086 68 N HN 0.070 nan 8.380 nan 0.000 0.453 69 P HA -0.082 nan 4.420 nan 0.000 0.218 69 P C 0.401 177.574 177.300 -0.211 0.000 1.148 69 P CA 1.180 64.129 63.100 -0.250 0.000 0.822 69 P CB 0.248 31.836 31.700 -0.187 0.000 0.784 70 E N -1.528 118.611 120.200 -0.101 0.000 2.511 70 E HA -0.003 4.348 4.350 0.001 0.000 0.196 70 E C 0.328 176.890 176.600 -0.063 0.000 1.066 70 E CA 0.456 56.815 56.400 -0.068 0.000 0.871 70 E CB -0.554 29.123 29.700 -0.038 0.000 0.863 70 E HN 0.303 nan 8.360 nan 0.000 0.520 71 c N 1.530 120.094 118.600 -0.060 0.000 2.469 71 c HA 0.233 4.804 4.570 0.001 0.000 0.298 71 c C 1.441 175.512 174.090 -0.031 0.000 1.436 71 c CA -1.058 55.256 56.329 -0.024 0.000 1.783 71 c CB -0.684 41.852 42.510 0.043 0.000 2.726 71 c HN 0.241 nan 8.230 nan 0.000 0.541 72 D N 1.590 121.943 120.400 -0.077 0.000 2.149 72 D HA -0.105 4.536 4.640 0.001 0.000 0.198 72 D C 1.771 178.047 176.300 -0.040 0.000 0.990 72 D CA 1.328 55.280 54.000 -0.080 0.000 0.839 72 D CB 0.152 40.894 40.800 -0.097 0.000 0.948 72 D HN 0.377 nan 8.370 nan 0.000 0.460 73 L N 0.356 121.556 121.223 -0.040 0.000 2.201 73 L HA -0.087 4.254 4.340 0.001 0.000 0.212 73 L C 2.290 179.133 176.870 -0.045 0.000 1.105 73 L CA 0.768 55.583 54.840 -0.041 0.000 0.775 73 L CB -0.498 41.526 42.059 -0.057 0.000 0.913 73 L HN 0.014 nan 8.230 nan 0.000 0.440 74 L N -1.060 120.141 121.223 -0.036 0.000 2.610 74 L HA -0.055 4.285 4.340 0.001 0.000 0.232 74 L C 1.782 178.744 176.870 0.154 0.000 1.149 74 L CA 0.125 54.941 54.840 -0.040 0.000 0.872 74 L CB -0.365 41.657 42.059 -0.062 0.000 0.992 74 L HN 0.263 nan 8.230 nan 0.000 0.447 75 L N -0.175 121.115 121.223 0.111 0.000 2.610 75 L HA -0.067 4.273 4.340 0.001 0.000 0.232 75 L C 2.296 179.253 176.870 0.146 0.000 1.149 75 L CA 1.057 55.974 54.840 0.129 0.000 0.872 75 L CB -0.428 41.629 42.059 -0.004 0.000 0.992 75 L HN 0.443 nan 8.230 nan 0.000 0.447 76 T N -4.010 110.619 114.554 0.124 0.000 3.015 76 T HA 0.267 4.617 4.350 0.001 0.000 0.250 76 T C 1.072 175.887 174.700 0.192 0.000 1.057 76 T CA 0.267 62.444 62.100 0.127 0.000 1.066 76 T CB 0.001 68.906 68.868 0.062 0.000 0.959 76 T HN 0.150 nan 8.240 nan 0.000 0.488 77 A N 2.410 125.331 122.820 0.167 0.000 2.422 77 A HA 0.071 4.391 4.320 0.001 0.000 0.299 77 A C 0.294 178.101 177.584 0.372 0.000 0.872 77 A CA 0.519 52.638 52.037 0.135 0.000 1.207 77 A CB -0.793 18.263 19.000 0.093 0.000 0.708 77 A HN 0.619 nan 8.150 nan 0.000 0.356 78 N N 1.437 120.319 118.700 0.303 0.000 2.425 78 N HA 0.480 5.220 4.740 0.001 0.000 0.289 78 N C 0.167 175.836 175.510 0.265 0.000 1.074 78 N CA 0.755 54.010 53.050 0.341 0.000 0.905 78 N CB 1.940 40.560 38.487 0.221 0.000 1.586 78 N HN 1.118 nan 8.380 nan 0.000 0.490 79 S N 2.826 118.615 115.700 0.148 0.000 4.159 79 S HA -0.252 4.218 4.470 0.001 0.000 0.548 79 S C -1.037 173.416 174.600 -0.244 0.000 1.865 79 S CA 2.103 60.259 58.200 -0.074 0.000 4.250 79 S CB -2.161 61.039 63.200 -0.001 0.000 0.203 79 S HN 1.449 nan 8.310 nan 0.000 0.454 80 W N 1.199 122.418 121.300 -0.135 0.000 3.078 80 W HA -0.150 4.510 4.660 0.000 0.000 0.383 80 W C 0.383 176.816 176.519 -0.143 0.000 0.903 80 W CA 1.522 58.750 57.345 -0.195 0.000 0.459 80 W CB -1.761 27.517 29.460 -0.303 0.000 2.859 80 W HN 1.291 nan 8.180 nan 0.000 0.416 81 S N 1.770 117.514 115.700 0.073 0.000 2.506 81 S HA 0.362 4.832 4.470 0.001 0.000 0.219 81 S C -0.083 174.678 174.600 0.268 0.000 1.031 81 S CA 0.685 58.937 58.200 0.088 0.000 0.911 81 S CB 0.206 63.492 63.200 0.143 0.000 0.812 81 S HN 1.623 nan 8.310 nan 0.000 0.497 82 Y N -1.143 119.270 120.300 0.190 0.000 2.604 82 Y HA 0.725 5.275 4.550 0.001 0.000 0.331 82 Y C -1.591 174.319 175.900 0.015 0.000 1.158 82 Y CA -1.797 56.364 58.100 0.102 0.000 1.056 82 Y CB 0.446 38.903 38.460 -0.005 0.000 1.330 82 Y HN -0.011 nan 8.280 nan 0.000 0.457 83 I N 3.620 124.170 120.570 -0.033 0.000 2.488 83 I HA 0.476 4.647 4.170 0.001 0.000 0.299 83 I C -0.520 175.485 176.117 -0.188 0.000 0.984 83 I CA -0.899 60.212 61.300 -0.316 0.000 1.250 83 I CB 1.631 39.416 38.000 -0.358 0.000 1.389 83 I HN 0.552 nan 8.210 nan 0.000 0.488 84 I N 4.910 125.305 120.570 -0.293 0.000 2.411 84 I HA 0.323 4.493 4.170 0.001 0.000 0.284 84 I C -0.307 175.700 176.117 -0.183 0.000 1.012 84 I CA -0.435 60.762 61.300 -0.173 0.000 1.119 84 I CB 1.174 39.069 38.000 -0.174 0.000 1.261 84 I HN 0.581 nan 8.210 nan 0.000 0.448 85 E N 3.731 123.854 120.200 -0.128 0.000 2.227 85 E HA 0.531 4.882 4.350 0.001 0.000 0.268 85 E C -0.231 176.320 176.600 -0.082 0.000 0.990 85 E CA -0.531 55.801 56.400 -0.114 0.000 0.856 85 E CB 2.265 31.910 29.700 -0.093 0.000 1.159 85 E HN 0.642 nan 8.360 nan 0.000 0.401 86 T N -2.431 112.080 114.554 -0.072 0.000 2.910 86 T HA 0.189 4.539 4.350 0.001 0.000 0.287 86 T C 0.870 175.548 174.700 -0.037 0.000 1.050 86 T CA -0.499 61.569 62.100 -0.052 0.000 1.011 86 T CB 1.299 70.132 68.868 -0.057 0.000 1.195 86 T HN 0.340 nan 8.240 nan 0.000 0.540 87 S N 0.421 116.105 115.700 -0.026 0.000 2.595 87 S HA 0.009 4.480 4.470 0.001 0.000 0.235 87 S C 0.919 175.508 174.600 -0.019 0.000 0.974 87 S CA 0.054 58.244 58.200 -0.018 0.000 0.942 87 S CB -0.611 62.583 63.200 -0.010 0.000 0.766 87 S HN 0.702 nan 8.310 nan 0.000 0.536 88 N N 0.829 119.513 118.700 -0.027 0.000 2.184 88 N HA 0.146 4.886 4.740 0.001 0.000 0.206 88 N C -0.609 174.883 175.510 -0.030 0.000 1.151 88 N CA 0.032 53.066 53.050 -0.026 0.000 0.878 88 N CB 0.533 39.004 38.487 -0.028 0.000 1.014 88 N HN 0.199 nan 8.380 nan 0.000 0.512 89 S N 1.480 117.158 115.700 -0.037 0.000 2.898 89 S HA 0.059 4.529 4.470 0.001 0.000 0.324 89 S C 0.925 175.511 174.600 -0.024 0.000 1.171 89 S CA 0.314 58.491 58.200 -0.039 0.000 1.288 89 S CB -0.079 63.092 63.200 -0.049 0.000 1.490 89 S HN 0.278 nan 8.310 nan 0.000 0.570 90 E N 1.450 121.638 120.200 -0.021 0.000 2.536 90 E HA 0.058 4.408 4.350 0.001 0.000 0.220 90 E C -0.469 176.123 176.600 -0.014 0.000 0.876 90 E CA -0.119 56.272 56.400 -0.014 0.000 1.190 90 E CB 0.298 29.991 29.700 -0.011 0.000 1.191 90 E HN 0.491 nan 8.360 nan 0.000 0.557 91 N N 1.162 119.853 118.700 -0.015 0.000 2.448 91 N HA 0.193 4.934 4.740 0.001 0.000 0.250 91 N C 0.020 175.526 175.510 -0.006 0.000 1.136 91 N CA -0.082 52.961 53.050 -0.012 0.000 0.953 91 N CB 1.396 39.874 38.487 -0.015 0.000 1.251 91 N HN 0.149 nan 8.380 nan 0.000 0.502 92 G N 0.191 108.986 108.800 -0.009 0.000 3.054 92 G HA2 0.061 4.022 3.960 0.001 0.000 0.201 92 G HA3 0.061 4.022 3.960 0.001 0.000 0.201 92 G C -0.211 174.697 174.900 0.014 0.000 1.694 92 G CA -0.408 44.679 45.100 -0.021 0.000 0.742 92 G HN 0.409 nan 8.290 nan 0.000 0.790 93 T N 0.499 115.032 114.554 -0.034 0.000 3.781 93 T HA 0.223 4.573 4.350 0.001 0.000 0.286 93 T C 1.755 176.535 174.700 0.134 0.000 1.277 93 T CA 0.272 62.392 62.100 0.033 0.000 1.136 93 T CB -0.524 68.272 68.868 -0.121 0.000 1.202 93 T HN 0.768 nan 8.240 nan 0.000 0.884 94 c N 0.542 119.192 118.600 0.084 0.000 2.398 94 c HA -0.077 4.493 4.570 0.001 0.000 0.282 94 c C 1.113 175.249 174.090 0.077 0.000 1.275 94 c CA -0.453 55.878 56.329 0.003 0.000 1.797 94 c CB -1.881 40.555 42.510 -0.124 0.000 1.991 94 c HN 0.786 nan 8.230 nan 0.000 0.505 95 Y N 4.549 124.905 120.300 0.094 0.000 2.353 95 Y HA 0.474 5.024 4.550 0.000 0.000 0.340 95 Y C -2.004 174.046 175.900 0.249 0.000 0.972 95 Y CA -3.024 55.189 58.100 0.189 0.000 1.157 95 Y CB 0.816 39.435 38.460 0.266 0.000 1.157 95 Y HN 0.113 nan 8.280 nan 0.000 0.495 96 P HA 0.194 nan 4.420 nan 0.000 0.264 96 P C -0.014 177.404 177.300 0.197 0.000 1.179 96 P CA 0.865 63.978 63.100 0.021 0.000 0.763 96 P CB 0.976 32.596 31.700 -0.134 0.000 0.806 97 G N 1.050 109.955 108.800 0.176 0.000 2.343 97 G HA2 0.181 4.141 3.960 0.001 0.000 0.289 97 G HA3 0.181 4.141 3.960 0.001 0.000 0.289 97 G C -2.033 172.946 174.900 0.130 0.000 1.295 97 G CA -0.641 44.547 45.100 0.146 0.000 0.869 97 G HN 0.612 nan 8.290 nan 0.000 0.522 98 E N -0.609 119.626 120.200 0.058 0.000 2.171 98 E HA 0.583 4.933 4.350 0.001 0.000 0.271 98 E C -1.325 175.312 176.600 0.060 0.000 0.916 98 E CA -0.889 55.542 56.400 0.051 0.000 0.774 98 E CB 1.448 31.144 29.700 -0.008 0.000 1.128 98 E HN 0.375 nan 8.360 nan 0.000 0.403 99 F N 6.962 126.886 119.950 -0.042 0.000 2.377 99 F HA 0.242 4.769 4.527 0.001 0.000 0.360 99 F C 0.039 175.818 175.800 -0.035 0.000 1.147 99 F CA -1.143 56.818 58.000 -0.065 0.000 1.170 99 F CB 0.283 39.111 39.000 -0.287 0.000 1.339 99 F HN 0.395 nan 8.300 nan 0.000 0.552 100 I N 5.704 126.290 120.570 0.027 0.000 2.826 100 I HA -0.142 4.028 4.170 0.001 0.000 0.295 100 I C 0.636 176.995 176.117 0.402 0.000 1.213 100 I CA 0.391 61.724 61.300 0.055 0.000 1.436 100 I CB -0.307 37.524 38.000 -0.281 0.000 1.348 100 I HN 0.635 nan 8.210 nan 0.000 0.570 101 D N 4.450 125.054 120.400 0.341 0.000 2.701 101 D HA -0.295 4.345 4.640 0.001 0.000 0.235 101 D C 0.901 177.527 176.300 0.543 0.000 1.155 101 D CA 0.689 54.949 54.000 0.434 0.000 0.649 101 D CB -1.208 39.877 40.800 0.475 0.000 1.050 101 D HN 0.699 nan 8.370 nan 0.000 0.425 102 Y N 0.908 121.334 120.300 0.211 0.000 2.089 102 Y HA -0.202 4.348 4.550 0.001 0.000 0.282 102 Y C 2.054 177.860 175.900 -0.157 0.000 1.139 102 Y CA 2.353 60.375 58.100 -0.130 0.000 1.123 102 Y CB -0.162 38.130 38.460 -0.281 0.000 0.980 102 Y HN 0.002 nan 8.280 nan 0.000 0.493 103 E N 0.311 120.400 120.200 -0.185 0.000 2.097 103 E HA -0.253 4.097 4.350 0.001 0.000 0.196 103 E C 2.127 178.624 176.600 -0.173 0.000 1.000 103 E CA 1.728 57.968 56.400 -0.267 0.000 0.804 103 E CB -0.346 29.292 29.700 -0.102 0.000 0.740 103 E HN 0.497 nan 8.360 nan 0.000 0.454 104 E N 0.179 120.380 120.200 0.001 0.000 2.038 104 E HA -0.175 4.176 4.350 0.001 0.000 0.195 104 E C 1.842 178.429 176.600 -0.022 0.000 1.000 104 E CA 0.799 57.255 56.400 0.092 0.000 0.803 104 E CB -0.304 29.575 29.700 0.299 0.000 0.750 104 E HN 0.224 nan 8.360 nan 0.000 0.448 105 L N 0.766 121.882 121.223 -0.178 0.000 2.046 105 L HA -0.116 4.225 4.340 0.001 0.000 0.208 105 L C 2.092 178.699 176.870 -0.439 0.000 1.077 105 L CA 1.756 56.197 54.840 -0.665 0.000 0.747 105 L CB -0.396 40.981 42.059 -1.137 0.000 0.896 105 L HN 0.030 nan 8.230 nan 0.000 0.432 106 R N -0.402 119.833 120.500 -0.443 0.000 2.096 106 R HA -0.244 4.096 4.340 0.001 0.000 0.240 106 R C 2.276 178.448 176.300 -0.212 0.000 1.139 106 R CA 1.903 57.772 56.100 -0.385 0.000 0.952 106 R CB -0.473 29.500 30.300 -0.545 0.000 0.854 106 R HN 0.512 nan 8.270 nan 0.000 0.436 107 E N 0.882 120.979 120.200 -0.172 0.000 2.072 107 E HA -0.197 4.153 4.350 0.001 0.000 0.191 107 E C 1.919 178.490 176.600 -0.049 0.000 0.985 107 E CA 1.253 57.599 56.400 -0.088 0.000 0.801 107 E CB 0.134 29.799 29.700 -0.059 0.000 0.750 107 E HN 0.315 nan 8.360 nan 0.000 0.452 108 Q N -0.483 119.283 119.800 -0.057 0.000 2.364 108 Q HA -0.061 4.279 4.340 0.001 0.000 0.207 108 Q C 1.361 177.354 176.000 -0.011 0.000 0.970 108 Q CA 0.687 56.479 55.803 -0.017 0.000 0.888 108 Q CB 0.181 28.922 28.738 0.005 0.000 0.951 108 Q HN 0.367 nan 8.270 nan 0.000 0.469 109 L N -0.215 120.994 121.223 -0.023 0.000 2.818 109 L HA 0.126 4.466 4.340 0.001 0.000 0.243 109 L C 1.496 178.491 176.870 0.207 0.000 1.185 109 L CA -0.178 54.711 54.840 0.081 0.000 0.988 109 L CB 0.456 42.557 42.059 0.070 0.000 1.292 109 L HN 0.053 nan 8.230 nan 0.000 0.519 110 S N -0.753 115.017 115.700 0.117 0.000 2.368 110 S HA -0.119 4.351 4.470 0.001 0.000 0.225 110 S C 1.055 175.811 174.600 0.260 0.000 1.030 110 S CA 1.037 59.339 58.200 0.170 0.000 0.999 110 S CB 0.008 63.249 63.200 0.068 0.000 0.844 110 S HN 0.356 nan 8.310 nan 0.000 0.459 111 S N 0.791 116.522 115.700 0.053 0.000 2.659 111 S HA 0.615 5.085 4.470 0.001 0.000 0.312 111 S C -0.927 173.462 174.600 -0.352 0.000 1.114 111 S CA -0.579 57.530 58.200 -0.152 0.000 1.063 111 S CB 0.990 64.144 63.200 -0.076 0.000 0.996 111 S HN 0.024 nan 8.310 nan 0.000 0.478 112 V N 3.954 123.372 119.914 -0.828 0.000 2.823 112 V HA 0.567 4.687 4.120 0.001 0.000 0.312 112 V C 0.898 176.615 176.094 -0.629 0.000 1.072 112 V CA -0.354 61.483 62.300 -0.771 0.000 0.937 112 V CB 1.992 33.070 31.823 -1.242 0.000 1.013 112 V HN 0.907 nan 8.190 nan 0.000 0.430 113 S N 2.290 117.795 115.700 -0.326 0.000 2.517 113 S HA 0.129 4.600 4.470 0.001 0.000 0.228 113 S C 0.886 175.411 174.600 -0.126 0.000 1.060 113 S CA 0.854 58.935 58.200 -0.199 0.000 0.937 113 S CB 0.227 63.363 63.200 -0.106 0.000 0.840 113 S HN 0.803 nan 8.310 nan 0.000 0.546 114 S N -0.083 115.586 115.700 -0.052 0.000 2.500 114 S HA 0.707 5.178 4.470 0.001 0.000 0.301 114 S C -1.460 173.247 174.600 0.178 0.000 1.092 114 S CA -0.686 57.545 58.200 0.051 0.000 1.030 114 S CB 1.137 64.367 63.200 0.050 0.000 1.031 114 S HN 0.447 nan 8.310 nan 0.000 0.483 115 F N 2.996 122.974 119.950 0.047 0.000 3.055 115 F HA 0.467 4.994 4.527 0.001 0.000 0.358 115 F C -1.307 174.637 175.800 0.240 0.000 1.262 115 F CA -0.310 57.782 58.000 0.153 0.000 1.172 115 F CB 1.142 40.242 39.000 0.167 0.000 1.503 115 F HN 0.565 nan 8.300 nan 0.000 0.621 116 E N 4.168 124.394 120.200 0.043 0.000 2.195 116 E HA 0.456 4.806 4.350 0.001 0.000 0.271 116 E C -0.979 175.629 176.600 0.014 0.000 0.923 116 E CA -0.851 55.593 56.400 0.073 0.000 0.790 116 E CB 1.750 31.503 29.700 0.089 0.000 1.155 116 E HN 0.518 nan 8.360 nan 0.000 0.402 117 R N 3.987 124.529 120.500 0.071 0.000 2.215 117 R HA 0.374 4.714 4.340 0.001 0.000 0.336 117 R C -1.089 175.231 176.300 0.034 0.000 0.996 117 R CA -0.373 55.690 56.100 -0.062 0.000 0.847 117 R CB 0.102 30.382 30.300 -0.033 0.000 1.127 117 R HN 0.537 nan 8.270 nan 0.000 0.465 118 F N 0.424 120.267 119.950 -0.178 0.000 2.594 118 F HA 0.470 4.997 4.527 0.001 0.000 0.335 118 F C -0.415 175.285 175.800 -0.167 0.000 1.058 118 F CA -1.261 56.679 58.000 -0.099 0.000 0.981 118 F CB 1.031 39.957 39.000 -0.123 0.000 1.289 118 F HN 0.363 nan 8.300 nan 0.000 0.490 119 E N 2.579 122.633 120.200 -0.243 0.000 1.963 119 E HA 0.184 4.534 4.350 0.001 0.000 0.274 119 E C 0.569 176.902 176.600 -0.446 0.000 1.061 119 E CA -0.287 55.649 56.400 -0.774 0.000 0.847 119 E CB 0.724 30.002 29.700 -0.703 0.000 1.083 119 E HN 0.886 nan 8.360 nan 0.000 0.402 120 I N 4.362 124.482 120.570 -0.751 0.000 2.286 120 I HA -0.048 4.122 4.170 0.001 0.000 0.245 120 I C -0.147 175.762 176.117 -0.347 0.000 1.104 120 I CA 0.968 61.865 61.300 -0.671 0.000 1.397 120 I CB 0.313 37.583 38.000 -1.217 0.000 1.072 120 I HN 0.445 nan 8.210 nan 0.000 0.417 121 F N 1.736 121.591 119.950 -0.159 0.000 2.676 121 F HA 0.395 4.922 4.527 0.001 0.000 0.371 121 F C -2.379 173.392 175.800 -0.047 0.000 1.141 121 F CA -2.357 55.570 58.000 -0.122 0.000 1.133 121 F CB 0.906 39.896 39.000 -0.016 0.000 1.376 121 F HN -0.164 nan 8.300 nan 0.000 0.491 122 P HA -0.029 nan 4.420 nan 0.000 0.262 122 P C 0.704 177.995 177.300 -0.014 0.000 1.199 122 P CA 0.221 63.392 63.100 0.119 0.000 0.763 122 P CB 0.972 32.695 31.700 0.039 0.000 0.790 123 K N 4.812 125.210 120.400 -0.003 0.000 1.988 123 K HA -0.187 4.134 4.320 0.001 0.000 0.221 123 K C 0.611 177.137 176.600 -0.124 0.000 1.053 123 K CA 1.702 57.800 56.287 -0.315 0.000 0.959 123 K CB -0.509 31.579 32.500 -0.686 0.000 0.728 123 K HN 0.472 nan 8.250 nan 0.000 0.447 124 A N 0.528 123.337 122.820 -0.019 0.000 2.797 124 A HA 0.228 4.548 4.320 0.001 0.000 0.296 124 A C 0.424 177.986 177.584 -0.037 0.000 1.580 124 A CA 0.709 52.739 52.037 -0.011 0.000 1.277 124 A CB -0.191 18.835 19.000 0.043 0.000 1.101 124 A HN 0.596 nan 8.150 nan 0.000 0.562 125 S N 0.781 116.422 115.700 -0.098 0.000 7.169 125 S HA -0.067 4.404 4.470 0.001 0.000 0.050 125 S C 0.744 175.205 174.600 -0.231 0.000 1.446 125 S CA 0.620 58.743 58.200 -0.128 0.000 1.095 125 S CB -1.061 62.075 63.200 -0.106 0.000 1.210 125 S HN 0.859 nan 8.310 nan 0.000 0.535 126 S N 0.702 116.147 115.700 -0.425 0.000 2.652 126 S HA 0.519 4.989 4.470 0.001 0.000 0.267 126 S C -0.563 173.666 174.600 -0.617 0.000 1.201 126 S CA 0.348 58.069 58.200 -0.797 0.000 0.996 126 S CB -0.530 61.759 63.200 -1.519 0.000 1.054 126 S HN 0.875 nan 8.310 nan 0.000 0.561 127 W N 0.055 121.275 121.300 -0.133 0.000 5.820 127 W HA -0.116 4.544 4.660 0.000 0.000 0.415 127 W C -2.570 173.941 176.519 -0.013 0.000 1.627 127 W CA -0.846 56.453 57.345 -0.077 0.000 0.991 127 W CB -2.103 27.276 29.460 -0.134 0.000 2.842 127 W HN 0.409 nan 8.180 nan 0.000 1.416 128 P HA 0.216 nan 4.420 nan 0.000 0.281 128 P C 0.250 177.506 177.300 -0.073 0.000 1.249 128 P CA 0.413 63.520 63.100 0.012 0.000 0.810 128 P CB 0.884 32.561 31.700 -0.039 0.000 1.008 129 N N -1.884 116.719 118.700 -0.162 0.000 2.878 129 N HA -0.160 4.580 4.740 0.001 0.000 0.247 129 N C -0.293 174.855 175.510 -0.604 0.000 1.021 129 N CA 1.000 53.844 53.050 -0.344 0.000 0.873 129 N CB -1.540 36.705 38.487 -0.403 0.000 1.128 129 N HN 0.608 nan 8.380 nan 0.000 0.571 130 H N -0.510 118.503 119.070 -0.095 0.000 2.851 130 H HA 0.422 4.978 4.556 0.000 0.000 0.372 130 H C -0.077 175.205 175.328 -0.077 0.000 1.158 130 H CA -0.659 55.306 56.048 -0.137 0.000 1.159 130 H CB 1.852 31.499 29.762 -0.192 0.000 1.757 130 H HN 0.068 nan 8.280 nan 0.000 0.546 131 E N 0.255 120.487 120.200 0.053 0.000 2.342 131 E HA 0.077 4.427 4.350 0.001 0.000 0.257 131 E C 0.978 177.553 176.600 -0.042 0.000 1.150 131 E CA 0.607 56.997 56.400 -0.017 0.000 0.926 131 E CB 0.639 30.304 29.700 -0.059 0.000 1.074 131 E HN 0.746 nan 8.360 nan 0.000 0.449 132 T N 0.772 115.264 114.554 -0.105 0.000 9.014 132 T HA -0.284 4.066 4.350 0.001 0.000 0.409 132 T C 0.913 175.544 174.700 -0.115 0.000 1.513 132 T CA 2.317 64.364 62.100 -0.089 0.000 2.487 132 T CB -0.638 68.196 68.868 -0.056 0.000 2.967 132 T HN 0.499 nan 8.240 nan 0.000 1.259 133 K N 0.358 120.650 120.400 -0.180 0.000 2.367 133 K HA 0.291 4.611 4.320 0.001 0.000 0.194 133 K C 1.552 177.934 176.600 -0.363 0.000 1.027 133 K CA 0.765 56.910 56.287 -0.237 0.000 1.075 133 K CB -0.123 32.218 32.500 -0.265 0.000 0.845 133 K HN 0.501 nan 8.250 nan 0.000 0.529 134 G N 2.095 110.663 108.800 -0.387 0.000 2.894 134 G HA2 0.189 4.149 3.960 0.001 0.000 0.265 134 G HA3 0.189 4.149 3.960 0.001 0.000 0.265 134 G C -0.197 174.526 174.900 -0.295 0.000 0.735 134 G CA 0.044 44.844 45.100 -0.501 0.000 2.064 134 G HN -0.076 nan 8.290 nan 0.000 0.590 135 V N -0.179 119.605 119.914 -0.217 0.000 2.962 135 V HA 0.792 4.912 4.120 0.001 0.000 0.313 135 V C -0.028 176.162 176.094 0.161 0.000 1.099 135 V CA -0.704 61.636 62.300 0.067 0.000 0.971 135 V CB 2.516 34.381 31.823 0.070 0.000 1.028 135 V HN 0.384 nan 8.190 nan 0.000 0.430 136 T N 1.187 115.957 114.554 0.360 0.000 2.903 136 T HA 0.638 4.988 4.350 0.001 0.000 0.299 136 T C 0.703 175.570 174.700 0.278 0.000 1.093 136 T CA 0.364 62.698 62.100 0.391 0.000 1.002 136 T CB 1.919 71.199 68.868 0.687 0.000 1.127 136 T HN 0.914 nan 8.240 nan 0.000 0.488 137 A N 2.057 125.007 122.820 0.218 0.000 2.167 137 A HA 0.415 4.735 4.320 0.001 0.000 0.214 137 A C 2.310 179.979 177.584 0.141 0.000 1.151 137 A CA 1.447 53.576 52.037 0.153 0.000 0.735 137 A CB -0.822 18.246 19.000 0.114 0.000 0.802 137 A HN 1.060 nan 8.150 nan 0.000 0.467 138 A N -1.160 121.767 122.820 0.179 0.000 1.930 138 A HA -0.061 4.260 4.320 0.001 0.000 0.217 138 A C 1.299 178.934 177.584 0.085 0.000 1.175 138 A CA 1.354 53.461 52.037 0.118 0.000 0.627 138 A CB -0.683 18.387 19.000 0.118 0.000 0.815 138 A HN 0.559 nan 8.150 nan 0.000 0.443 139 c N 1.560 120.226 118.600 0.109 0.000 2.572 139 c HA 0.472 5.042 4.570 0.001 0.000 0.428 139 c C 0.505 174.643 174.090 0.079 0.000 1.269 139 c CA -1.060 55.272 56.329 0.006 0.000 1.640 139 c CB -1.630 40.787 42.510 -0.155 0.000 1.977 139 c HN 0.353 nan 8.230 nan 0.000 0.571 140 S N 1.350 117.109 115.700 0.098 0.000 2.481 140 S HA 0.184 4.654 4.470 0.001 0.000 0.276 140 S C -0.528 174.184 174.600 0.186 0.000 1.247 140 S CA 0.007 58.290 58.200 0.140 0.000 1.053 140 S CB 0.221 63.490 63.200 0.115 0.000 0.925 140 S HN 0.616 nan 8.310 nan 0.000 0.491 141 Y N 4.021 124.353 120.300 0.053 0.000 2.491 141 Y HA 0.366 4.917 4.550 0.000 0.000 0.334 141 Y C -0.054 175.933 175.900 0.145 0.000 0.969 141 Y CA -2.204 55.906 58.100 0.017 0.000 1.241 141 Y CB -0.664 37.807 38.460 0.019 0.000 1.105 141 Y HN 0.789 nan 8.280 nan 0.000 0.503 142 F N 5.040 124.918 119.950 -0.120 0.000 2.807 142 F HA -0.294 4.233 4.527 0.000 0.000 0.297 142 F C 1.507 177.248 175.800 -0.099 0.000 1.024 142 F CA 0.589 58.465 58.000 -0.208 0.000 1.008 142 F CB -0.777 37.947 39.000 -0.459 0.000 1.142 142 F HN 0.921 nan 8.300 nan 0.000 0.829 143 G N -0.263 108.635 108.800 0.162 0.000 2.674 143 G HA2 -0.248 3.712 3.960 0.001 0.000 0.236 143 G HA3 -0.248 3.712 3.960 0.001 0.000 0.236 143 G C 0.461 175.417 174.900 0.094 0.000 1.178 143 G CA 0.165 45.324 45.100 0.098 0.000 0.721 143 G HN 1.676 nan 8.290 nan 0.000 0.515 144 A N 0.463 123.346 122.820 0.105 0.000 2.386 144 A HA 0.654 4.974 4.320 0.001 0.000 0.248 144 A C 0.815 178.485 177.584 0.144 0.000 1.082 144 A CA 1.023 53.126 52.037 0.110 0.000 0.789 144 A CB 0.415 19.483 19.000 0.113 0.000 1.025 144 A HN 1.137 nan 8.150 nan 0.000 0.490 145 S N 0.847 116.624 115.700 0.130 0.000 2.528 145 S HA 0.450 4.920 4.470 0.001 0.000 0.277 145 S C 0.508 175.219 174.600 0.186 0.000 1.297 145 S CA -0.024 58.265 58.200 0.149 0.000 1.052 145 S CB 0.881 64.154 63.200 0.122 0.000 0.917 145 S HN 0.880 nan 8.310 nan 0.000 0.492 146 S N 1.431 117.262 115.700 0.217 0.000 3.331 146 S HA 0.907 5.378 4.470 0.001 0.000 0.316 146 S C -1.659 173.143 174.600 0.336 0.000 1.104 146 S CA -0.529 57.821 58.200 0.250 0.000 0.977 146 S CB 0.750 64.090 63.200 0.234 0.000 1.370 146 S HN 0.563 nan 8.310 nan 0.000 0.731 147 F N -0.426 119.564 119.950 0.066 0.000 2.858 147 F HA 0.491 5.019 4.527 0.001 0.000 0.319 147 F C -1.704 174.097 175.800 0.003 0.000 1.166 147 F CA -1.069 56.942 58.000 0.018 0.000 0.899 147 F CB 0.304 39.416 39.000 0.186 0.000 1.332 147 F HN 0.695 nan 8.300 nan 0.000 0.461 148 Y N 2.651 122.651 120.300 -0.500 0.000 2.709 148 Y HA 0.156 4.706 4.550 0.000 0.000 0.348 148 Y C 1.547 177.514 175.900 0.112 0.000 1.267 148 Y CA 0.368 58.319 58.100 -0.249 0.000 1.486 148 Y CB 0.357 38.573 38.460 -0.406 0.000 1.356 148 Y HN 0.373 nan 8.280 nan 0.000 0.639 149 R N 0.573 121.203 120.500 0.217 0.000 2.312 149 R HA 0.061 4.401 4.340 0.001 0.000 0.205 149 R C 0.366 176.743 176.300 0.127 0.000 0.904 149 R CA 0.294 56.485 56.100 0.152 0.000 1.052 149 R CB 0.146 30.391 30.300 -0.091 0.000 1.014 149 R HN 0.649 nan 8.270 nan 0.000 0.503 150 N N 0.222 119.036 118.700 0.190 0.000 2.294 150 N HA 0.129 4.869 4.740 0.001 0.000 0.186 150 N C 0.236 175.959 175.510 0.355 0.000 1.107 150 N CA 0.371 53.526 53.050 0.175 0.000 0.884 150 N CB 0.904 39.393 38.487 0.003 0.000 1.030 150 N HN 0.067 nan 8.380 nan 0.000 0.482 151 L N 0.825 122.310 121.223 0.437 0.000 2.322 151 L HA 0.493 4.833 4.340 0.001 0.000 0.269 151 L C -0.551 176.699 176.870 0.633 0.000 1.012 151 L CA -0.771 54.343 54.840 0.457 0.000 0.815 151 L CB 2.267 44.531 42.059 0.342 0.000 1.295 151 L HN -0.104 nan 8.230 nan 0.000 0.438 152 L N 1.488 122.944 121.223 0.388 0.000 2.406 152 L HA 0.340 4.680 4.340 0.001 0.000 0.272 152 L C -1.487 175.403 176.870 0.034 0.000 0.980 152 L CA -0.222 54.709 54.840 0.152 0.000 0.831 152 L CB 1.978 43.965 42.059 -0.121 0.000 1.253 152 L HN 0.714 nan 8.230 nan 0.000 0.406 153 W N 7.860 128.956 121.300 -0.341 0.000 2.430 153 W HA 0.314 4.974 4.660 0.000 0.000 0.380 153 W C -0.299 176.022 176.519 -0.330 0.000 1.045 153 W CA -1.113 55.959 57.345 -0.455 0.000 1.547 153 W CB -0.199 28.740 29.460 -0.869 0.000 1.554 153 W HN 0.348 nan 8.180 nan 0.000 0.378 154 I N 6.421 127.027 120.570 0.059 0.000 2.471 154 I HA 0.042 4.212 4.170 0.001 0.000 0.286 154 I C 1.201 177.416 176.117 0.164 0.000 1.079 154 I CA 0.477 61.747 61.300 -0.051 0.000 1.398 154 I CB 0.578 38.383 38.000 -0.324 0.000 1.403 154 I HN 0.245 nan 8.210 nan 0.000 0.530 155 T N 2.705 117.282 114.554 0.038 0.000 2.768 155 T HA 0.390 4.740 4.350 0.001 0.000 0.268 155 T C -0.235 174.617 174.700 0.253 0.000 0.969 155 T CA -1.065 61.041 62.100 0.009 0.000 1.008 155 T CB 1.126 69.787 68.868 -0.346 0.000 1.371 155 T HN 0.412 nan 8.240 nan 0.000 0.587 156 K N 0.560 121.044 120.400 0.140 0.000 2.270 156 K HA 0.282 4.603 4.320 0.001 0.000 0.276 156 K C -0.463 176.182 176.600 0.074 0.000 1.023 156 K CA -0.500 55.933 56.287 0.244 0.000 0.955 156 K CB 0.476 33.028 32.500 0.086 0.000 0.975 156 K HN 0.482 nan 8.250 nan 0.000 0.471 157 K N 3.376 123.809 120.400 0.055 0.000 2.219 157 K HA 0.184 4.504 4.320 0.001 0.000 0.280 157 K C 0.444 177.026 176.600 -0.029 0.000 1.104 157 K CA 0.867 57.137 56.287 -0.029 0.000 0.925 157 K CB 0.209 32.646 32.500 -0.106 0.000 1.261 157 K HN 0.805 nan 8.250 nan 0.000 0.445 158 G N 2.929 111.708 108.800 -0.035 0.000 3.099 158 G HA2 -0.413 3.547 3.960 0.001 0.000 0.331 158 G HA3 -0.413 3.547 3.960 0.001 0.000 0.331 158 G C 0.601 175.487 174.900 -0.024 0.000 1.216 158 G CA 0.943 46.022 45.100 -0.034 0.000 0.977 158 G HN 0.988 nan 8.290 nan 0.000 0.600 159 T N -2.296 112.250 114.554 -0.013 0.000 3.337 159 T HA 0.625 4.975 4.350 0.001 0.000 0.299 159 T C 0.069 174.781 174.700 0.020 0.000 0.998 159 T CA 1.101 63.201 62.100 -0.001 0.000 0.948 159 T CB 0.038 68.902 68.868 -0.006 0.000 1.170 159 T HN 1.955 nan 8.240 nan 0.000 0.508 160 S N 0.622 116.340 115.700 0.028 0.000 2.736 160 S HA 0.554 5.024 4.470 0.001 0.000 0.285 160 S C -1.378 173.275 174.600 0.088 0.000 1.163 160 S CA -0.877 57.352 58.200 0.048 0.000 1.025 160 S CB 1.167 64.367 63.200 -0.000 0.000 1.030 160 S HN 0.394 nan 8.310 nan 0.000 0.486 161 Y N 5.424 125.748 120.300 0.040 0.000 2.712 161 Y HA 0.492 5.042 4.550 -0.000 0.000 0.328 161 Y C -2.657 173.332 175.900 0.148 0.000 0.995 161 Y CA -1.880 56.294 58.100 0.123 0.000 1.283 161 Y CB 1.447 40.002 38.460 0.159 0.000 1.092 161 Y HN 0.549 nan 8.280 nan 0.000 0.519 162 P HA 0.103 nan 4.420 nan 0.000 0.276 162 P C -1.120 176.279 177.300 0.166 0.000 1.261 162 P CA -0.646 62.491 63.100 0.062 0.000 0.800 162 P CB 1.375 33.019 31.700 -0.093 0.000 1.066 163 K N 1.288 121.786 120.400 0.162 0.000 2.416 163 K HA 0.148 4.469 4.320 0.001 0.000 0.283 163 K C -0.164 176.525 176.600 0.149 0.000 1.037 163 K CA -0.359 56.032 56.287 0.173 0.000 0.995 163 K CB -0.287 32.312 32.500 0.166 0.000 0.938 163 K HN 0.319 nan 8.250 nan 0.000 0.475 164 L N 1.278 122.550 121.223 0.082 0.000 2.344 164 L HA 0.602 4.942 4.340 0.001 0.000 0.272 164 L C -0.361 176.539 176.870 0.049 0.000 1.035 164 L CA -0.221 54.666 54.840 0.079 0.000 0.807 164 L CB 1.927 43.879 42.059 -0.177 0.000 1.237 164 L HN 0.489 nan 8.230 nan 0.000 0.442 165 S N 1.063 116.818 115.700 0.091 0.000 2.417 165 S HA 0.500 4.971 4.470 0.001 0.000 0.189 165 S C -0.962 173.676 174.600 0.063 0.000 1.005 165 S CA -0.693 57.549 58.200 0.070 0.000 1.116 165 S CB -0.041 63.191 63.200 0.053 0.000 1.343 165 S HN 0.897 nan 8.310 nan 0.000 0.406 166 K N 1.951 122.395 120.400 0.074 0.000 2.208 166 K HA 0.855 5.175 4.320 0.001 0.000 0.247 166 K C -0.915 175.736 176.600 0.084 0.000 0.953 166 K CA -0.359 55.892 56.287 -0.060 0.000 0.837 166 K CB 1.676 33.916 32.500 -0.434 0.000 1.131 166 K HN 0.501 nan 8.250 nan 0.000 0.431 167 S N 1.760 117.559 115.700 0.164 0.000 2.540 167 S HA 0.430 4.900 4.470 0.001 0.000 0.275 167 S C -1.628 173.247 174.600 0.458 0.000 1.123 167 S CA -0.870 57.550 58.200 0.367 0.000 0.907 167 S CB 0.685 64.003 63.200 0.197 0.000 1.081 167 S HN 0.566 nan 8.310 nan 0.000 0.476 168 Y N 1.831 122.382 120.300 0.419 0.000 2.377 168 Y HA 0.661 5.211 4.550 0.000 0.000 0.339 168 Y C -0.210 175.774 175.900 0.140 0.000 1.011 168 Y CA -0.278 57.963 58.100 0.235 0.000 1.093 168 Y CB 1.966 40.439 38.460 0.023 0.000 1.201 168 Y HN 0.902 nan 8.280 nan 0.000 0.455 169 T N 5.886 119.940 114.554 -0.834 0.000 2.791 169 T HA 0.226 4.577 4.350 0.001 0.000 0.288 169 T C -0.748 173.453 174.700 -0.831 0.000 0.999 169 T CA -0.930 60.827 62.100 -0.572 0.000 0.952 169 T CB 0.137 68.853 68.868 -0.254 0.000 0.938 169 T HN 0.758 nan 8.240 nan 0.000 0.444 170 N N 4.729 123.230 118.700 -0.332 0.000 2.412 170 N HA 0.033 4.773 4.740 0.001 0.000 0.279 170 N C -0.018 175.454 175.510 -0.063 0.000 1.287 170 N CA 0.293 53.341 53.050 -0.004 0.000 0.948 170 N CB -0.161 38.444 38.487 0.198 0.000 1.255 170 N HN 0.593 nan 8.380 nan 0.000 0.485 171 N N 2.778 121.421 118.700 -0.095 0.000 2.351 171 N HA 0.096 4.836 4.740 0.001 0.000 0.254 171 N C 0.288 175.759 175.510 -0.065 0.000 1.241 171 N CA -0.238 52.765 53.050 -0.078 0.000 0.883 171 N CB 0.545 38.969 38.487 -0.104 0.000 1.202 171 N HN 0.426 nan 8.380 nan 0.000 0.512 172 K N 0.082 120.451 120.400 -0.052 0.000 2.459 172 K HA 0.096 4.416 4.320 0.001 0.000 0.193 172 K C 0.821 177.398 176.600 -0.038 0.000 1.030 172 K CA 0.159 56.393 56.287 -0.088 0.000 1.026 172 K CB 0.058 32.476 32.500 -0.136 0.000 0.809 172 K HN 0.303 nan 8.250 nan 0.000 0.504 173 G N 2.880 111.672 108.800 -0.012 0.000 2.221 173 G HA2 -0.317 3.643 3.960 0.001 0.000 0.265 173 G HA3 -0.317 3.643 3.960 0.001 0.000 0.265 173 G C -0.197 174.714 174.900 0.019 0.000 1.041 173 G CA 1.158 46.259 45.100 0.002 0.000 0.807 173 G HN 0.443 nan 8.290 nan 0.000 0.502 174 K N -1.778 118.645 120.400 0.038 0.000 2.870 174 K HA 0.364 4.684 4.320 0.001 0.000 0.290 174 K C -0.448 176.209 176.600 0.095 0.000 1.070 174 K CA -1.044 55.280 56.287 0.060 0.000 0.843 174 K CB 0.738 33.271 32.500 0.055 0.000 1.475 174 K HN 0.109 nan 8.250 nan 0.000 0.359 175 E N 0.606 120.877 120.200 0.117 0.000 2.458 175 E HA 0.146 4.497 4.350 0.001 0.000 0.264 175 E C -0.674 176.041 176.600 0.192 0.000 1.097 175 E CA -0.066 56.430 56.400 0.159 0.000 0.973 175 E CB 0.829 30.631 29.700 0.171 0.000 0.963 175 E HN 0.282 nan 8.360 nan 0.000 0.451 176 V N 2.982 123.035 119.914 0.233 0.000 2.569 176 V HA 0.118 4.238 4.120 0.001 0.000 0.301 176 V C -0.870 175.389 176.094 0.275 0.000 1.044 176 V CA -0.796 61.666 62.300 0.269 0.000 0.874 176 V CB 1.613 33.623 31.823 0.312 0.000 1.002 176 V HN 0.421 nan 8.190 nan 0.000 0.424 177 L N 7.234 128.633 121.223 0.295 0.000 2.315 177 L HA 0.525 4.865 4.340 0.001 0.000 0.283 177 L C -0.336 176.702 176.870 0.281 0.000 1.089 177 L CA 0.484 55.531 54.840 0.344 0.000 0.833 177 L CB 1.145 43.427 42.059 0.371 0.000 1.170 177 L HN 0.450 nan 8.230 nan 0.000 0.442 178 V N 7.223 127.333 119.914 0.327 0.000 2.334 178 V HA 0.409 4.529 4.120 0.001 0.000 0.281 178 V C 0.081 176.462 176.094 0.479 0.000 1.016 178 V CA -0.507 61.964 62.300 0.285 0.000 0.832 178 V CB 1.222 33.225 31.823 0.301 0.000 0.999 178 V HN 0.598 nan 8.190 nan 0.000 0.439 179 L N 5.400 126.832 121.223 0.349 0.000 2.331 179 L HA 0.806 5.146 4.340 0.001 0.000 0.275 179 L C -0.324 176.790 176.870 0.407 0.000 1.022 179 L CA -0.222 54.809 54.840 0.318 0.000 0.812 179 L CB 1.578 43.737 42.059 0.167 0.000 1.257 179 L HN 0.865 nan 8.230 nan 0.000 0.435 180 W N 1.265 122.626 121.300 0.102 0.000 2.940 180 W HA 0.877 5.537 4.660 0.000 0.000 0.394 180 W C -0.931 175.589 176.519 0.000 0.000 1.155 180 W CA -0.957 56.422 57.345 0.058 0.000 1.165 180 W CB 1.057 30.611 29.460 0.157 0.000 1.492 180 W HN 0.613 nan 8.180 nan 0.000 0.593 181 G N -0.009 108.895 108.800 0.173 0.000 2.690 181 G HA2 0.627 4.587 3.960 0.001 0.000 0.291 181 G HA3 0.627 4.587 3.960 0.001 0.000 0.291 181 G C -2.524 172.309 174.900 -0.112 0.000 1.403 181 G CA -1.009 43.996 45.100 -0.158 0.000 0.864 181 G HN 0.804 nan 8.290 nan 0.000 0.480 182 V N 1.636 121.396 119.914 -0.256 0.000 2.483 182 V HA 0.377 4.497 4.120 0.001 0.000 0.297 182 V C -0.459 175.348 176.094 -0.479 0.000 1.027 182 V CA -0.906 61.179 62.300 -0.358 0.000 0.855 182 V CB 1.416 32.993 31.823 -0.410 0.000 0.995 182 V HN 0.869 nan 8.190 nan 0.000 0.424 183 H N 5.146 123.856 119.070 -0.600 0.000 2.548 183 H HA 0.412 4.968 4.556 0.000 0.000 0.331 183 H C -1.116 173.867 175.328 -0.575 0.000 1.093 183 H CA -0.335 55.416 56.048 -0.496 0.000 1.367 183 H CB 0.974 30.527 29.762 -0.348 0.000 1.455 183 H HN 0.666 nan 8.280 nan 0.000 0.519 184 H N 5.954 124.708 119.070 -0.526 0.000 2.786 184 H HA 0.234 4.790 4.556 0.000 0.000 0.284 184 H C -2.420 172.735 175.328 -0.288 0.000 1.104 184 H CA -1.770 54.115 56.048 -0.273 0.000 1.339 184 H CB 1.337 31.011 29.762 -0.146 0.000 1.427 184 H HN 0.488 nan 8.280 nan 0.000 0.497 185 P HA 0.005 nan 4.420 nan 0.000 0.270 185 P C -1.656 175.715 177.300 0.119 0.000 1.223 185 P CA -1.130 62.067 63.100 0.161 0.000 0.785 185 P CB 1.112 32.988 31.700 0.293 0.000 0.923 186 P HA -0.052 nan 4.420 nan 0.000 0.219 186 P C 0.398 177.747 177.300 0.081 0.000 1.154 186 P CA 1.364 64.516 63.100 0.086 0.000 0.826 186 P CB -0.084 31.665 31.700 0.081 0.000 0.795 187 T N -3.727 110.882 114.554 0.091 0.000 2.936 187 T HA 0.367 4.717 4.350 0.001 0.000 0.282 187 T C 0.863 175.614 174.700 0.085 0.000 1.003 187 T CA -0.268 61.878 62.100 0.077 0.000 1.005 187 T CB 0.889 69.797 68.868 0.067 0.000 1.097 187 T HN -0.232 nan 8.240 nan 0.000 0.532 188 T N 0.740 115.334 114.554 0.068 0.000 3.107 188 T HA 0.131 4.481 4.350 0.001 0.000 0.249 188 T C 1.854 176.590 174.700 0.060 0.000 1.096 188 T CA 0.505 62.645 62.100 0.068 0.000 1.012 188 T CB -0.122 68.778 68.868 0.054 0.000 0.977 188 T HN 0.689 nan 8.240 nan 0.000 0.527 189 S N 1.162 116.895 115.700 0.056 0.000 2.421 189 S HA 0.048 4.519 4.470 0.001 0.000 0.224 189 S C 1.920 176.545 174.600 0.042 0.000 1.035 189 S CA 0.489 58.715 58.200 0.042 0.000 0.953 189 S CB 0.006 63.227 63.200 0.035 0.000 0.810 189 S HN 0.535 nan 8.310 nan 0.000 0.497 190 E N 0.270 120.509 120.200 0.065 0.000 2.107 190 E HA -0.166 4.184 4.350 0.001 0.000 0.191 190 E C 2.075 178.722 176.600 0.078 0.000 0.982 190 E CA 0.961 57.402 56.400 0.068 0.000 0.809 190 E CB -0.209 29.565 29.700 0.122 0.000 0.756 190 E HN 0.503 nan 8.360 nan 0.000 0.459 191 Q N 1.075 120.954 119.800 0.133 0.000 2.197 191 Q HA -0.263 4.077 4.340 0.001 0.000 0.207 191 Q C 1.840 177.913 176.000 0.122 0.000 0.984 191 Q CA 2.515 58.435 55.803 0.195 0.000 0.869 191 Q CB -0.110 28.724 28.738 0.159 0.000 0.906 191 Q HN 0.541 nan 8.270 nan 0.000 0.426 192 Q N -2.418 117.411 119.800 0.048 0.000 2.226 192 Q HA 0.048 4.388 4.340 0.001 0.000 0.199 192 Q C 2.006 177.977 176.000 -0.048 0.000 0.945 192 Q CA 1.347 57.157 55.803 0.012 0.000 0.861 192 Q CB -0.904 27.846 28.738 0.021 0.000 0.953 192 Q HN 0.210 nan 8.270 nan 0.000 0.490 193 T N -0.119 114.400 114.554 -0.058 0.000 2.946 193 T HA -0.014 4.337 4.350 0.001 0.000 0.271 193 T C 1.362 175.947 174.700 -0.192 0.000 1.104 193 T CA 1.066 63.110 62.100 -0.094 0.000 1.114 193 T CB -0.062 68.764 68.868 -0.071 0.000 0.867 193 T HN 0.324 nan 8.240 nan 0.000 0.513 194 L N -1.831 119.206 121.223 -0.311 0.000 2.526 194 L HA 0.290 4.630 4.340 0.001 0.000 0.210 194 L C 0.863 177.229 176.870 -0.841 0.000 1.048 194 L CA 0.327 54.767 54.840 -0.665 0.000 0.852 194 L CB 0.394 41.854 42.059 -0.999 0.000 1.128 194 L HN 0.230 nan 8.230 nan 0.000 0.482 195 Y N -1.379 118.812 120.300 -0.182 0.000 2.682 195 Y HA 0.261 4.811 4.550 -0.000 0.000 0.251 195 Y C 1.168 176.930 175.900 -0.231 0.000 1.172 195 Y CA -0.467 57.380 58.100 -0.422 0.000 1.186 195 Y CB 0.461 38.573 38.460 -0.579 0.000 1.216 195 Y HN 0.031 nan 8.280 nan 0.000 0.540 196 Q N 1.065 120.857 119.800 -0.013 0.000 2.235 196 Q HA -0.349 3.991 4.340 0.001 0.000 0.385 196 Q C -0.525 175.510 176.000 0.058 0.000 1.368 196 Q CA 2.231 58.060 55.803 0.042 0.000 0.940 196 Q CB -1.286 27.513 28.738 0.102 0.000 1.814 196 Q HN 0.623 nan 8.270 nan 0.000 0.872 197 N N 0.621 119.371 118.700 0.082 0.000 2.160 197 N HA -0.061 4.679 4.740 0.001 0.000 0.283 197 N C 0.837 176.388 175.510 0.068 0.000 1.363 197 N CA 1.041 54.141 53.050 0.083 0.000 0.848 197 N CB 0.296 38.853 38.487 0.118 0.000 1.127 197 N HN 0.696 nan 8.380 nan 0.000 0.493 198 T N -1.716 112.874 114.554 0.060 0.000 2.821 198 T HA -0.181 4.170 4.350 0.001 0.000 0.267 198 T C 0.844 175.579 174.700 0.058 0.000 1.046 198 T CA 1.030 63.166 62.100 0.059 0.000 1.139 198 T CB -0.080 68.817 68.868 0.048 0.000 0.871 198 T HN 0.582 nan 8.240 nan 0.000 0.454 199 D N 1.873 122.304 120.400 0.052 0.000 2.538 199 D HA 0.397 5.038 4.640 0.001 0.000 0.234 199 D C 0.644 176.988 176.300 0.072 0.000 1.191 199 D CA -0.263 53.764 54.000 0.045 0.000 0.828 199 D CB -0.389 40.422 40.800 0.017 0.000 0.981 199 D HN 0.616 nan 8.370 nan 0.000 0.490 200 A N 0.770 123.644 122.820 0.090 0.000 2.504 200 A HA 0.386 4.706 4.320 0.001 0.000 0.242 200 A C -0.113 177.612 177.584 0.235 0.000 1.100 200 A CA 0.063 52.182 52.037 0.137 0.000 0.786 200 A CB -0.084 18.911 19.000 -0.008 0.000 1.050 200 A HN 0.620 nan 8.150 nan 0.000 0.512 201 Y N -3.610 116.673 120.300 -0.028 0.000 2.750 201 Y HA 0.663 5.214 4.550 0.002 0.000 0.335 201 Y C -1.269 174.632 175.900 0.002 0.000 1.252 201 Y CA -1.445 56.655 58.100 0.000 0.000 1.064 201 Y CB 0.928 39.398 38.460 0.016 0.000 1.321 201 Y HN 0.572 nan 8.280 nan 0.000 0.451 202 V N 1.896 121.701 119.914 -0.182 0.000 2.888 202 V HA 0.722 4.842 4.120 0.001 0.000 0.309 202 V C -1.160 174.879 176.094 -0.092 0.000 1.114 202 V CA -0.338 61.808 62.300 -0.258 0.000 0.940 202 V CB 2.107 33.889 31.823 -0.068 0.000 1.021 202 V HN 1.017 nan 8.190 nan 0.000 0.426 203 S N 2.166 117.749 115.700 -0.195 0.000 2.572 203 S HA 0.799 5.270 4.470 0.001 0.000 0.274 203 S C -1.309 173.140 174.600 -0.253 0.000 1.150 203 S CA -0.729 57.392 58.200 -0.132 0.000 0.944 203 S CB 1.741 64.895 63.200 -0.077 0.000 1.071 203 S HN 0.517 nan 8.310 nan 0.000 0.479 204 V N 2.541 122.290 119.914 -0.276 0.000 2.357 204 V HA 0.799 4.919 4.120 0.001 0.000 0.284 204 V C 0.788 176.719 176.094 -0.272 0.000 1.018 204 V CA -0.120 61.822 62.300 -0.597 0.000 0.841 204 V CB 1.285 32.530 31.823 -0.963 0.000 0.991 204 V HN 1.146 nan 8.190 nan 0.000 0.437 205 G N 2.540 111.170 108.800 -0.283 0.000 2.432 205 G HA2 0.724 4.684 3.960 0.001 0.000 0.331 205 G HA3 0.724 4.684 3.960 0.001 0.000 0.331 205 G C -0.708 174.144 174.900 -0.081 0.000 1.170 205 G CA -0.406 44.632 45.100 -0.103 0.000 0.943 205 G HN 0.838 nan 8.290 nan 0.000 0.483 206 S N -1.138 114.570 115.700 0.013 0.000 2.611 206 S HA 0.381 4.852 4.470 0.001 0.000 0.270 206 S C 0.809 175.444 174.600 0.059 0.000 1.131 206 S CA 0.320 58.544 58.200 0.041 0.000 0.826 206 S CB 0.818 64.060 63.200 0.070 0.000 1.095 206 S HN 1.435 nan 8.310 nan 0.000 0.461 207 S N 1.474 117.208 115.700 0.057 0.000 2.786 207 S HA 0.261 4.731 4.470 0.001 0.000 0.223 207 S C 0.538 175.174 174.600 0.060 0.000 0.956 207 S CA 0.335 58.564 58.200 0.048 0.000 0.961 207 S CB -0.374 62.851 63.200 0.041 0.000 0.784 207 S HN 0.590 nan 8.310 nan 0.000 0.519 208 K N -0.273 120.182 120.400 0.092 0.000 3.413 208 K HA 0.185 4.505 4.320 0.001 0.000 0.170 208 K C -1.772 174.938 176.600 0.184 0.000 1.005 208 K CA -0.339 56.011 56.287 0.106 0.000 0.925 208 K CB 0.396 32.965 32.500 0.114 0.000 0.686 208 K HN 0.446 nan 8.250 nan 0.000 0.432 209 Y N -0.321 119.972 120.300 -0.013 0.000 2.452 209 Y HA 0.195 4.745 4.550 0.000 0.000 0.323 209 Y C -0.682 175.179 175.900 -0.065 0.000 1.244 209 Y CA -0.542 57.543 58.100 -0.025 0.000 1.158 209 Y CB 1.310 39.767 38.460 -0.005 0.000 1.332 209 Y HN 0.167 nan 8.280 nan 0.000 0.456 210 N N 2.103 120.743 118.700 -0.101 0.000 2.036 210 N HA 0.114 4.854 4.740 0.001 0.000 0.224 210 N C -0.951 174.464 175.510 -0.159 0.000 1.381 210 N CA -0.283 52.730 53.050 -0.062 0.000 0.746 210 N CB 0.475 38.916 38.487 -0.077 0.000 1.213 210 N HN 0.621 nan 8.380 nan 0.000 0.524 211 R N 1.232 121.557 120.500 -0.292 0.000 2.623 211 R HA 0.131 4.471 4.340 0.001 0.000 0.271 211 R C -0.359 175.620 176.300 -0.535 0.000 1.043 211 R CA 0.091 55.926 56.100 -0.441 0.000 1.083 211 R CB 0.502 30.451 30.300 -0.585 0.000 0.974 211 R HN 0.156 nan 8.270 nan 0.000 0.436 212 R N 4.724 124.898 120.500 -0.543 0.000 2.435 212 R HA 0.212 4.552 4.340 0.001 0.000 0.308 212 R C -1.286 174.800 176.300 -0.357 0.000 0.975 212 R CA -0.517 55.366 56.100 -0.361 0.000 0.867 212 R CB 0.542 30.792 30.300 -0.084 0.000 1.171 212 R HN 0.358 nan 8.270 nan 0.000 0.470 213 F N 1.314 121.273 119.950 0.015 0.000 2.380 213 F HA 0.525 5.052 4.527 0.000 0.000 0.321 213 F C 0.650 176.493 175.800 0.071 0.000 1.103 213 F CA -0.461 57.558 58.000 0.032 0.000 1.067 213 F CB 1.512 40.505 39.000 -0.011 0.000 1.265 213 F HN 0.323 nan 8.300 nan 0.000 0.517 214 T N -0.480 114.253 114.554 0.298 0.000 2.900 214 T HA 0.455 4.805 4.350 0.001 0.000 0.303 214 T C -3.012 171.810 174.700 0.203 0.000 1.142 214 T CA -1.825 60.397 62.100 0.203 0.000 1.007 214 T CB 1.890 70.851 68.868 0.155 0.000 1.156 214 T HN 0.316 nan 8.240 nan 0.000 0.490 215 P HA 0.267 nan 4.420 nan 0.000 0.276 215 P C -0.765 176.688 177.300 0.256 0.000 1.230 215 P CA -0.239 62.948 63.100 0.146 0.000 0.776 215 P CB 0.808 32.519 31.700 0.017 0.000 0.888 216 E N 3.378 123.846 120.200 0.446 0.000 2.373 216 E HA 0.169 4.519 4.350 0.001 0.000 0.233 216 E C 0.396 177.073 176.600 0.128 0.000 1.035 216 E CA -0.683 55.818 56.400 0.168 0.000 0.930 216 E CB 0.248 29.934 29.700 -0.024 0.000 1.278 216 E HN 0.412 nan 8.360 nan 0.000 0.452 217 I N -0.279 120.364 120.570 0.120 0.000 2.648 217 I HA 0.524 4.694 4.170 0.001 0.000 0.284 217 I C 0.047 176.200 176.117 0.060 0.000 1.153 217 I CA -0.118 61.239 61.300 0.095 0.000 1.426 217 I CB 0.071 38.127 38.000 0.092 0.000 1.381 217 I HN 0.254 nan 8.210 nan 0.000 0.571 218 A N 4.325 127.176 122.820 0.050 0.000 2.583 218 A HA 0.682 5.002 4.320 0.001 0.000 0.298 218 A C -0.486 177.118 177.584 0.032 0.000 1.055 218 A CA -0.334 51.723 52.037 0.033 0.000 0.714 218 A CB 0.539 19.548 19.000 0.016 0.000 1.277 218 A HN 1.438 nan 8.150 nan 0.000 0.406 219 A N 2.005 124.843 122.820 0.029 0.000 2.488 219 A HA 0.680 5.000 4.320 0.001 0.000 0.249 219 A C 0.564 178.161 177.584 0.021 0.000 1.083 219 A CA 0.689 52.743 52.037 0.028 0.000 0.768 219 A CB -0.066 18.949 19.000 0.025 0.000 1.017 219 A HN 1.710 nan 8.150 nan 0.000 0.496 220 R N 2.361 122.874 120.500 0.022 0.000 2.663 220 R HA 0.573 4.914 4.340 0.001 0.000 0.267 220 R C -3.229 173.079 176.300 0.013 0.000 1.038 220 R CA -1.573 54.535 56.100 0.014 0.000 0.886 220 R CB 0.684 30.989 30.300 0.009 0.000 1.249 220 R HN 0.471 nan 8.270 nan 0.000 0.463 221 P HA -0.009 nan 4.420 nan 0.000 0.265 221 P C -0.959 176.342 177.300 0.001 0.000 1.187 221 P CA 0.051 63.154 63.100 0.006 0.000 0.766 221 P CB 0.616 32.318 31.700 0.003 0.000 0.820 222 K N 1.414 121.815 120.400 0.002 0.000 2.368 222 K HA 0.323 4.643 4.320 0.001 0.000 0.282 222 K C -0.259 176.330 176.600 -0.018 0.000 1.035 222 K CA -0.499 55.785 56.287 -0.005 0.000 0.973 222 K CB 0.645 33.148 32.500 0.005 0.000 0.957 222 K HN 0.232 nan 8.250 nan 0.000 0.474 223 V N 4.288 124.177 119.914 -0.042 0.000 2.540 223 V HA 0.217 4.337 4.120 0.001 0.000 0.302 223 V C 0.570 176.628 176.094 -0.061 0.000 1.035 223 V CA -0.854 61.419 62.300 -0.046 0.000 0.873 223 V CB 1.243 33.036 31.823 -0.050 0.000 0.992 223 V HN 0.944 nan 8.190 nan 0.000 0.428 224 R N 3.243 123.723 120.500 -0.034 0.000 3.679 224 R HA -0.271 4.069 4.340 0.001 0.000 0.268 224 R C 0.716 177.000 176.300 -0.026 0.000 1.129 224 R CA 1.804 57.889 56.100 -0.025 0.000 0.747 224 R CB -1.720 28.566 30.300 -0.024 0.000 1.116 224 R HN 1.673 nan 8.270 nan 0.000 0.488 225 G N -1.472 107.312 108.800 -0.026 0.000 3.532 225 G HA2 -0.190 3.770 3.960 0.001 0.000 0.196 225 G HA3 -0.190 3.770 3.960 0.001 0.000 0.196 225 G C -0.788 174.106 174.900 -0.010 0.000 2.074 225 G CA -0.111 44.984 45.100 -0.007 0.000 1.323 225 G HN 0.318 nan 8.290 nan 0.000 0.439 226 Q N 0.682 120.443 119.800 -0.065 0.000 2.227 226 Q HA 0.775 5.115 4.340 0.001 0.000 0.245 226 Q C 0.890 176.870 176.000 -0.033 0.000 0.926 226 Q CA 0.038 55.823 55.803 -0.031 0.000 0.895 226 Q CB 1.558 30.267 28.738 -0.048 0.000 1.230 226 Q HN 0.835 nan 8.270 nan 0.000 0.450 227 A N 1.001 123.843 122.820 0.036 0.000 2.275 227 A HA 0.322 4.643 4.320 0.001 0.000 0.212 227 A C 0.954 178.573 177.584 0.057 0.000 1.201 227 A CA 0.531 52.590 52.037 0.036 0.000 0.843 227 A CB -0.115 18.916 19.000 0.052 0.000 0.873 227 A HN 0.633 nan 8.150 nan 0.000 0.492 228 G N -0.706 108.158 108.800 0.108 0.000 2.588 228 G HA2 0.516 4.476 3.960 0.001 0.000 0.281 228 G HA3 0.516 4.476 3.960 0.001 0.000 0.281 228 G C -0.430 174.534 174.900 0.107 0.000 1.236 228 G CA -0.438 44.758 45.100 0.159 0.000 0.969 228 G HN 0.269 nan 8.290 nan 0.000 0.504 229 R N -1.216 119.343 120.500 0.099 0.000 2.626 229 R HA 0.541 4.881 4.340 0.001 0.000 0.274 229 R C -0.956 175.424 176.300 0.133 0.000 1.031 229 R CA -0.484 55.709 56.100 0.155 0.000 0.898 229 R CB 1.806 32.144 30.300 0.062 0.000 1.222 229 R HN 0.469 nan 8.270 nan 0.000 0.455 230 M N 3.089 122.786 119.600 0.162 0.000 2.093 230 M HA 0.440 4.920 4.480 0.001 0.000 0.297 230 M C -0.972 175.025 176.300 -0.504 0.000 0.938 230 M CA -0.846 54.334 55.300 -0.199 0.000 0.920 230 M CB 1.743 34.143 32.600 -0.334 0.000 1.517 230 M HN 0.395 nan 8.290 nan 0.000 0.427 231 N N 2.877 121.357 118.700 -0.367 0.000 2.488 231 N HA 0.291 5.031 4.740 0.001 0.000 0.274 231 N C -1.514 173.485 175.510 -0.852 0.000 1.111 231 N CA 0.172 52.947 53.050 -0.459 0.000 0.974 231 N CB 0.639 39.013 38.487 -0.188 0.000 1.089 231 N HN 0.388 nan 8.380 nan 0.000 0.465 232 Y N 1.795 121.700 120.300 -0.659 0.000 2.330 232 Y HA 0.368 4.919 4.550 0.001 0.000 0.336 232 Y C -0.224 175.000 175.900 -1.127 0.000 1.036 232 Y CA -0.539 57.037 58.100 -0.873 0.000 1.125 232 Y CB 0.746 38.485 38.460 -1.201 0.000 1.194 232 Y HN 0.390 nan 8.280 nan 0.000 0.469 233 Y N 2.089 121.859 120.300 -0.883 0.000 2.562 233 Y HA 0.531 5.082 4.550 0.001 0.000 0.343 233 Y C -0.380 174.966 175.900 -0.924 0.000 1.025 233 Y CA -1.665 55.812 58.100 -1.037 0.000 1.082 233 Y CB 1.808 39.250 38.460 -1.697 0.000 1.264 233 Y HN 0.687 nan 8.280 nan 0.000 0.478 234 W N -0.398 120.592 121.300 -0.518 0.000 3.018 234 W HA 0.761 5.421 4.660 0.001 0.000 0.352 234 W C -1.863 174.724 176.519 0.113 0.000 1.230 234 W CA -1.073 56.192 57.345 -0.133 0.000 1.162 234 W CB 1.539 31.047 29.460 0.079 0.000 1.483 234 W HN 0.635 nan 8.180 nan 0.000 0.584 235 T N 0.689 115.523 114.554 0.467 0.000 3.003 235 T HA 0.404 4.754 4.350 0.001 0.000 0.354 235 T C -2.087 172.893 174.700 0.466 0.000 1.651 235 T CA -0.630 61.636 62.100 0.277 0.000 1.103 235 T CB 1.042 70.003 68.868 0.154 0.000 1.450 235 T HN 0.484 nan 8.240 nan 0.000 0.484 236 L N 3.983 125.454 121.223 0.412 0.000 2.262 236 L HA 0.548 4.889 4.340 0.001 0.000 0.288 236 L C -0.314 176.714 176.870 0.264 0.000 1.035 236 L CA -0.913 54.145 54.840 0.365 0.000 0.820 236 L CB 1.209 43.489 42.059 0.369 0.000 1.204 236 L HN 0.499 nan 8.230 nan 0.000 0.424 237 L N 4.585 125.958 121.223 0.249 0.000 2.325 237 L HA 0.248 4.588 4.340 0.001 0.000 0.284 237 L C 0.134 177.117 176.870 0.188 0.000 1.089 237 L CA 0.076 55.043 54.840 0.212 0.000 0.836 237 L CB 0.199 42.405 42.059 0.244 0.000 1.184 237 L HN 0.451 nan 8.230 nan 0.000 0.444 238 D N 4.121 124.611 120.400 0.151 0.000 2.378 238 D HA -0.004 4.636 4.640 0.001 0.000 0.238 238 D C -0.025 176.338 176.300 0.105 0.000 1.180 238 D CA -0.018 54.055 54.000 0.122 0.000 0.895 238 D CB 0.523 41.382 40.800 0.098 0.000 1.192 238 D HN 0.565 nan 8.370 nan 0.000 0.438 239 Q N -0.504 119.346 119.800 0.083 0.000 2.315 239 Q HA 0.214 4.555 4.340 0.001 0.000 0.289 239 Q C 1.206 177.231 176.000 0.041 0.000 1.044 239 Q CA 0.845 56.683 55.803 0.059 0.000 0.920 239 Q CB 0.510 29.274 28.738 0.044 0.000 1.214 239 Q HN 0.789 nan 8.270 nan 0.000 0.392 240 G N 2.373 111.185 108.800 0.020 0.000 2.257 240 G HA2 -0.303 3.658 3.960 0.001 0.000 0.267 240 G HA3 -0.303 3.658 3.960 0.001 0.000 0.267 240 G C 0.058 174.962 174.900 0.006 0.000 0.984 240 G CA 0.445 45.546 45.100 0.001 0.000 0.626 240 G HN 0.691 nan 8.290 nan 0.000 0.540 241 D N 0.572 120.992 120.400 0.034 0.000 2.354 241 D HA 0.591 5.231 4.640 0.001 0.000 0.247 241 D C 0.143 176.464 176.300 0.035 0.000 1.138 241 D CA 0.548 54.573 54.000 0.042 0.000 0.958 241 D CB 0.820 41.663 40.800 0.072 0.000 1.144 241 D HN 0.066 nan 8.370 nan 0.000 0.458 242 T N 2.351 116.927 114.554 0.036 0.000 2.840 242 T HA 0.370 4.720 4.350 0.001 0.000 0.287 242 T C 0.032 174.776 174.700 0.073 0.000 0.991 242 T CA -0.559 61.563 62.100 0.038 0.000 0.964 242 T CB 0.615 69.489 68.868 0.010 0.000 0.954 242 T HN 0.320 nan 8.240 nan 0.000 0.438 243 I N 2.963 123.616 120.570 0.138 0.000 2.440 243 I HA 0.495 4.665 4.170 0.001 0.000 0.294 243 I C -0.529 175.673 176.117 0.141 0.000 0.995 243 I CA -0.130 61.225 61.300 0.091 0.000 1.306 243 I CB 1.056 39.137 38.000 0.135 0.000 1.407 243 I HN 0.532 nan 8.210 nan 0.000 0.501 244 T N 7.038 121.576 114.554 -0.025 0.000 2.841 244 T HA 0.495 4.845 4.350 0.001 0.000 0.285 244 T C -0.836 173.782 174.700 -0.138 0.000 0.991 244 T CA -0.225 61.903 62.100 0.047 0.000 0.966 244 T CB 0.770 69.646 68.868 0.013 0.000 0.962 244 T HN 0.208 nan 8.240 nan 0.000 0.438 245 F N 2.429 122.370 119.950 -0.015 0.000 2.480 245 F HA 0.617 5.144 4.527 0.000 0.000 0.329 245 F C 0.597 176.330 175.800 -0.111 0.000 1.091 245 F CA -0.937 56.994 58.000 -0.114 0.000 0.972 245 F CB 1.657 40.596 39.000 -0.103 0.000 1.150 245 F HN 0.613 nan 8.300 nan 0.000 0.467 246 E N 1.577 121.760 120.200 -0.029 0.000 2.354 246 E HA 0.817 5.168 4.350 0.001 0.000 0.283 246 E C -2.072 174.359 176.600 -0.281 0.000 0.938 246 E CA -1.183 55.163 56.400 -0.090 0.000 0.777 246 E CB 1.959 31.632 29.700 -0.046 0.000 1.222 246 E HN 0.782 nan 8.360 nan 0.000 0.423 247 A N 1.398 124.055 122.820 -0.272 0.000 2.577 247 A HA 0.510 4.831 4.320 0.001 0.000 0.297 247 A C -0.001 177.543 177.584 -0.067 0.000 1.060 247 A CA -0.243 51.552 52.037 -0.403 0.000 0.697 247 A CB 1.587 20.403 19.000 -0.306 0.000 1.281 247 A HN 0.805 nan 8.150 nan 0.000 0.402 248 T N -1.173 113.400 114.554 0.031 0.000 3.144 248 T HA 0.534 4.885 4.350 0.001 0.000 0.249 248 T C 0.852 175.672 174.700 0.200 0.000 1.089 248 T CA 0.721 63.035 62.100 0.356 0.000 0.989 248 T CB -0.286 68.830 68.868 0.414 0.000 0.992 248 T HN 2.456 nan 8.240 nan 0.000 0.540 249 G N 0.668 109.413 108.800 -0.090 0.000 2.350 249 G HA2 0.293 4.253 3.960 0.001 0.000 0.304 249 G HA3 0.293 4.253 3.960 0.001 0.000 0.304 249 G C -0.445 174.017 174.900 -0.729 0.000 1.421 249 G CA -0.398 44.280 45.100 -0.704 0.000 0.934 249 G HN 0.002 nan 8.290 nan 0.000 0.632 250 N N -2.392 115.378 118.700 -1.549 0.000 2.863 250 N HA -0.184 4.556 4.740 0.001 0.000 0.245 250 N C 0.247 175.396 175.510 -0.603 0.000 1.001 250 N CA 1.422 53.701 53.050 -1.285 0.000 0.901 250 N CB -0.811 37.214 38.487 -0.771 0.000 1.124 250 N HN 1.145 nan 8.380 nan 0.000 0.582 251 L N 1.891 122.865 121.223 -0.415 0.000 2.276 251 L HA 0.422 4.762 4.340 0.001 0.000 0.286 251 L C 0.093 176.832 176.870 -0.218 0.000 1.061 251 L CA -0.271 54.410 54.840 -0.266 0.000 0.807 251 L CB 0.605 42.515 42.059 -0.248 0.000 1.177 251 L HN -0.001 nan 8.230 nan 0.000 0.429 252 I N 6.356 126.824 120.570 -0.170 0.000 2.317 252 I HA 0.319 4.489 4.170 0.001 0.000 0.286 252 I C 0.797 176.895 176.117 -0.032 0.000 1.119 252 I CA -0.395 60.830 61.300 -0.125 0.000 1.228 252 I CB -0.170 37.748 38.000 -0.137 0.000 1.476 252 I HN 0.779 nan 8.210 nan 0.000 0.514 253 A N 8.219 130.938 122.820 -0.168 0.000 2.507 253 A HA 0.339 4.660 4.320 0.001 0.000 0.235 253 A C -2.233 175.374 177.584 0.038 0.000 1.070 253 A CA -0.490 51.425 52.037 -0.204 0.000 0.768 253 A CB -0.561 18.087 19.000 -0.587 0.000 1.011 253 A HN 0.374 nan 8.150 nan 0.000 0.502 254 P HA 0.076 nan 4.420 nan 0.000 0.275 254 P C -0.099 177.362 177.300 0.268 0.000 1.227 254 P CA -0.126 63.025 63.100 0.086 0.000 0.781 254 P CB 0.571 32.166 31.700 -0.175 0.000 0.906 255 W N 4.012 125.311 121.300 -0.003 0.000 3.127 255 W HA 0.256 4.917 4.660 0.001 0.000 0.248 255 W C -0.583 175.695 176.519 -0.403 0.000 1.058 255 W CA 0.842 58.163 57.345 -0.039 0.000 1.783 255 W CB -0.391 29.145 29.460 0.127 0.000 1.030 255 W HN 0.224 nan 8.180 nan 0.000 0.653 256 Y N 0.392 120.554 120.300 -0.231 0.000 2.429 256 Y HA 0.626 5.176 4.550 0.001 0.000 0.342 256 Y C 0.470 175.868 175.900 -0.837 0.000 1.004 256 Y CA -0.599 57.118 58.100 -0.640 0.000 1.075 256 Y CB 1.604 39.644 38.460 -0.700 0.000 1.214 256 Y HN -0.048 nan 8.280 nan 0.000 0.455 257 A N 2.128 124.286 122.820 -1.103 0.000 2.437 257 A HA 0.908 5.228 4.320 0.001 0.000 0.288 257 A C -1.975 174.846 177.584 -1.271 0.000 1.201 257 A CA -0.701 50.679 52.037 -1.094 0.000 0.795 257 A CB 1.007 19.396 19.000 -1.019 0.000 1.359 257 A HN 0.548 nan 8.150 nan 0.000 0.435 258 F N -0.419 119.337 119.950 -0.324 0.000 2.507 258 F HA 0.607 5.135 4.527 0.001 0.000 0.325 258 F C 0.628 176.420 175.800 -0.013 0.000 1.116 258 F CA -0.422 57.395 58.000 -0.305 0.000 0.930 258 F CB 2.325 40.923 39.000 -0.670 0.000 1.146 258 F HN 0.590 nan 8.300 nan 0.000 0.447 259 A N 4.781 127.742 122.820 0.235 0.000 3.016 259 A HA 0.592 4.913 4.320 0.001 0.000 0.303 259 A C -0.341 177.316 177.584 0.120 0.000 1.507 259 A CA -0.516 51.632 52.037 0.184 0.000 1.196 259 A CB -1.014 18.015 19.000 0.047 0.000 1.169 259 A HN 0.679 nan 8.150 nan 0.000 0.544 260 L N -1.020 120.316 121.223 0.188 0.000 2.468 260 L HA 0.553 4.894 4.340 0.001 0.000 0.254 260 L C 0.212 177.193 176.870 0.184 0.000 1.171 260 L CA -0.362 54.656 54.840 0.298 0.000 0.809 260 L CB 0.352 42.715 42.059 0.506 0.000 1.155 260 L HN 0.446 nan 8.230 nan 0.000 0.473 261 N N -0.533 118.250 118.700 0.138 0.000 2.751 261 N HA 0.222 4.963 4.740 0.001 0.000 0.238 261 N C -1.456 174.054 175.510 0.001 0.000 1.351 261 N CA -0.596 52.492 53.050 0.063 0.000 0.751 261 N CB 0.622 39.136 38.487 0.045 0.000 1.342 261 N HN 0.831 nan 8.380 nan 0.000 0.540 262 K N 0.027 120.432 120.400 0.008 0.000 2.144 262 K HA 0.564 4.884 4.320 0.001 0.000 0.270 262 K C 0.547 177.135 176.600 -0.020 0.000 1.005 262 K CA -0.678 55.585 56.287 -0.040 0.000 0.932 262 K CB 2.021 34.512 32.500 -0.015 0.000 1.021 262 K HN 0.247 nan 8.250 nan 0.000 0.462 263 G N 1.269 110.044 108.800 -0.040 0.000 2.894 263 G HA2 0.099 4.059 3.960 0.001 0.000 0.202 263 G HA3 0.099 4.059 3.960 0.001 0.000 0.202 263 G C -0.058 174.833 174.900 -0.014 0.000 1.130 263 G CA -0.089 44.998 45.100 -0.022 0.000 0.820 263 G HN 0.580 nan 8.290 nan 0.000 0.647 264 S N -0.130 115.555 115.700 -0.026 0.000 2.837 264 S HA 0.581 5.052 4.470 0.001 0.000 0.314 264 S C -1.685 172.904 174.600 -0.017 0.000 1.098 264 S CA -0.394 57.797 58.200 -0.016 0.000 0.903 264 S CB 1.718 64.907 63.200 -0.017 0.000 1.310 264 S HN 0.566 nan 8.310 nan 0.000 0.581 265 D N -0.657 119.737 120.400 -0.010 0.000 2.879 265 D HA 0.633 5.273 4.640 0.001 0.000 0.236 265 D C 0.030 176.326 176.300 -0.005 0.000 1.171 265 D CA -0.681 53.316 54.000 -0.005 0.000 0.868 265 D CB 1.500 42.302 40.800 0.002 0.000 1.598 265 D HN 0.410 nan 8.370 nan 0.000 0.497 266 S N 1.980 117.685 115.700 0.007 0.000 4.311 266 S HA 0.931 5.401 4.470 0.001 0.000 0.200 266 S C 0.617 175.217 174.600 -0.000 0.000 1.007 266 S CA -0.045 58.159 58.200 0.006 0.000 1.754 266 S CB 0.482 63.709 63.200 0.045 0.000 0.728 266 S HN 1.053 nan 8.310 nan 0.000 0.760 267 G N -0.265 108.546 108.800 0.019 0.000 2.634 267 G HA2 0.598 4.558 3.960 0.001 0.000 0.309 267 G HA3 0.598 4.558 3.960 0.001 0.000 0.309 267 G C -1.973 172.938 174.900 0.019 0.000 1.299 267 G CA -0.892 44.202 45.100 -0.011 0.000 0.798 267 G HN 0.673 nan 8.290 nan 0.000 0.490 268 I N 1.562 122.113 120.570 -0.032 0.000 2.390 268 I HA 0.321 4.491 4.170 0.001 0.000 0.283 268 I C -0.443 175.647 176.117 -0.044 0.000 1.016 268 I CA -0.651 60.630 61.300 -0.031 0.000 1.151 268 I CB 1.538 39.483 38.000 -0.091 0.000 1.293 268 I HN 0.138 nan 8.210 nan 0.000 0.458 269 I N 4.617 125.196 120.570 0.014 0.000 2.519 269 I HA 0.132 4.303 4.170 0.001 0.000 0.287 269 I C 0.713 176.809 176.117 -0.036 0.000 1.047 269 I CA 0.272 61.549 61.300 -0.038 0.000 1.381 269 I CB 1.567 39.570 38.000 0.005 0.000 1.417 269 I HN 0.489 nan 8.210 nan 0.000 0.540 270 T N 4.988 119.508 114.554 -0.058 0.000 2.934 270 T HA 0.583 4.933 4.350 0.001 0.000 0.328 270 T C -0.504 174.181 174.700 -0.024 0.000 1.068 270 T CA -0.382 61.691 62.100 -0.045 0.000 1.018 270 T CB 0.045 68.884 68.868 -0.048 0.000 1.009 270 T HN 0.812 nan 8.240 nan 0.000 0.471 271 S N 2.715 118.404 115.700 -0.017 0.000 2.588 271 S HA 0.481 4.952 4.470 0.001 0.000 0.269 271 S C -0.932 173.663 174.600 -0.008 0.000 1.157 271 S CA -0.829 57.375 58.200 0.006 0.000 0.824 271 S CB 1.557 64.771 63.200 0.023 0.000 1.126 271 S HN 0.471 nan 8.310 nan 0.000 0.464 272 D N 1.123 121.524 120.400 0.001 0.000 2.427 272 D HA 0.512 5.152 4.640 0.001 0.000 0.224 272 D C 0.486 176.779 176.300 -0.012 0.000 1.157 272 D CA -0.001 53.990 54.000 -0.014 0.000 0.828 272 D CB 0.653 41.447 40.800 -0.011 0.000 0.974 272 D HN 0.811 nan 8.370 nan 0.000 0.498 273 A N 1.409 124.227 122.820 -0.003 0.000 2.388 273 A HA 0.463 4.784 4.320 0.001 0.000 0.257 273 A C -2.230 175.339 177.584 -0.024 0.000 1.095 273 A CA -1.217 50.822 52.037 0.003 0.000 0.791 273 A CB 0.248 19.258 19.000 0.016 0.000 1.029 273 A HN -0.040 nan 8.150 nan 0.000 0.489 274 P HA 0.194 nan 4.420 nan 0.000 0.268 274 P C -0.735 176.448 177.300 -0.195 0.000 1.204 274 P CA 0.009 63.030 63.100 -0.132 0.000 0.768 274 P CB 0.666 32.309 31.700 -0.095 0.000 0.842 275 V N 5.569 125.317 119.914 -0.277 0.000 2.385 275 V HA 0.187 4.308 4.120 0.001 0.000 0.269 275 V C 0.412 176.294 176.094 -0.352 0.000 1.043 275 V CA 0.043 62.215 62.300 -0.213 0.000 0.906 275 V CB -0.191 31.531 31.823 -0.168 0.000 0.995 275 V HN 0.595 nan 8.190 nan 0.000 0.467 276 H N 3.158 122.230 119.070 0.003 0.000 2.771 276 H HA 0.328 4.885 4.556 0.001 0.000 0.367 276 H C 0.041 175.373 175.328 0.007 0.000 1.172 276 H CA -0.890 55.160 56.048 0.004 0.000 1.186 276 H CB 1.642 31.411 29.762 0.012 0.000 1.790 276 H HN 0.481 nan 8.280 nan 0.000 0.556 277 N N 1.095 119.891 118.700 0.160 0.000 2.878 277 N HA 0.050 4.791 4.740 0.001 0.000 0.282 277 N C -0.505 175.047 175.510 0.070 0.000 1.284 277 N CA -0.123 52.976 53.050 0.083 0.000 1.053 277 N CB -0.733 37.789 38.487 0.058 0.000 1.382 277 N HN 0.384 nan 8.380 nan 0.000 0.529 278 c N -1.719 116.931 118.600 0.083 0.000 2.354 278 c HA 0.662 5.232 4.570 0.001 0.000 0.381 278 c C 0.316 174.440 174.090 0.058 0.000 1.240 278 c CA -1.261 55.105 56.329 0.062 0.000 2.089 278 c CB 1.360 43.911 42.510 0.068 0.000 2.234 278 c HN 0.374 nan 8.230 nan 0.000 0.544 279 D N -1.216 119.211 120.400 0.045 0.000 2.497 279 D HA 0.708 5.348 4.640 0.001 0.000 0.243 279 D C -1.098 175.223 176.300 0.036 0.000 1.039 279 D CA 0.222 54.248 54.000 0.042 0.000 1.052 279 D CB 2.536 43.354 40.800 0.030 0.000 1.344 279 D HN 0.890 nan 8.370 nan 0.000 0.553 280 T N 0.142 114.713 114.554 0.029 0.000 2.927 280 T HA 0.205 4.555 4.350 0.001 0.000 0.350 280 T C -0.525 174.174 174.700 -0.002 0.000 1.746 280 T CA -0.429 61.678 62.100 0.013 0.000 1.081 280 T CB 1.285 70.159 68.868 0.009 0.000 1.551 280 T HN 0.269 nan 8.240 nan 0.000 0.489 281 K N 0.695 121.087 120.400 -0.012 0.000 2.334 281 K HA 0.391 4.712 4.320 0.001 0.000 0.195 281 K C 0.351 176.925 176.600 -0.043 0.000 1.045 281 K CA 0.355 56.628 56.287 -0.023 0.000 1.004 281 K CB 0.453 32.942 32.500 -0.020 0.000 0.837 281 K HN 0.526 nan 8.250 nan 0.000 0.510 282 c N 1.053 119.625 118.600 -0.047 0.000 2.397 282 c HA 0.562 5.133 4.570 0.001 0.000 0.325 282 c C -1.627 172.406 174.090 -0.095 0.000 1.201 282 c CA -0.611 55.675 56.329 -0.072 0.000 1.377 282 c CB 0.502 42.985 42.510 -0.046 0.000 2.038 282 c HN 0.348 nan 8.230 nan 0.000 0.457 283 Q N 3.334 123.030 119.800 -0.173 0.000 2.353 283 Q HA 0.776 5.116 4.340 0.001 0.000 0.268 283 Q C -0.135 175.706 176.000 -0.264 0.000 1.045 283 Q CA -0.007 55.660 55.803 -0.226 0.000 0.811 283 Q CB 2.005 30.505 28.738 -0.397 0.000 1.305 283 Q HN 0.923 nan 8.270 nan 0.000 0.447 284 T N -0.006 114.415 114.554 -0.222 0.000 2.888 284 T HA 0.611 4.961 4.350 0.001 0.000 0.288 284 T C -2.137 172.401 174.700 -0.268 0.000 1.063 284 T CA -2.038 59.887 62.100 -0.290 0.000 1.010 284 T CB 1.434 70.164 68.868 -0.229 0.000 1.214 284 T HN 0.412 nan 8.240 nan 0.000 0.533 285 P HA 0.045 nan 4.420 nan 0.000 0.221 285 P C 0.915 178.198 177.300 -0.028 0.000 1.150 285 P CA 1.111 64.099 63.100 -0.186 0.000 0.800 285 P CB -0.084 31.491 31.700 -0.209 0.000 0.787 286 H N -2.295 116.683 119.070 -0.153 0.000 2.547 286 H HA 0.334 4.891 4.556 0.001 0.000 0.272 286 H C 1.063 176.065 175.328 -0.544 0.000 0.971 286 H CA -0.019 55.812 56.048 -0.361 0.000 1.245 286 H CB 0.414 29.874 29.762 -0.502 0.000 1.440 286 H HN 0.141 nan 8.280 nan 0.000 0.540 287 G N -0.291 108.370 108.800 -0.232 0.000 2.337 287 G HA2 0.357 4.317 3.960 0.001 0.000 0.298 287 G HA3 0.357 4.317 3.960 0.001 0.000 0.298 287 G C -1.530 173.358 174.900 -0.019 0.000 1.335 287 G CA -0.507 44.539 45.100 -0.091 0.000 0.875 287 G HN 0.296 nan 8.290 nan 0.000 0.579 288 A N -0.504 122.344 122.820 0.047 0.000 2.351 288 A HA 0.723 5.043 4.320 0.001 0.000 0.257 288 A C 0.165 177.794 177.584 0.076 0.000 1.087 288 A CA -0.134 51.923 52.037 0.033 0.000 0.798 288 A CB 0.267 19.289 19.000 0.037 0.000 1.033 288 A HN 0.788 nan 8.150 nan 0.000 0.488 289 I N 0.572 121.168 120.570 0.043 0.000 2.982 289 I HA 0.308 4.479 4.170 0.001 0.000 0.312 289 I C -0.031 176.109 176.117 0.038 0.000 1.041 289 I CA -0.943 60.394 61.300 0.062 0.000 1.053 289 I CB 1.741 39.773 38.000 0.052 0.000 1.248 289 I HN 0.764 nan 8.210 nan 0.000 0.471 290 N N 0.824 119.548 118.700 0.039 0.000 2.426 290 N HA 0.209 4.949 4.740 0.001 0.000 0.275 290 N C -0.087 175.429 175.510 0.011 0.000 1.019 290 N CA 0.039 53.102 53.050 0.022 0.000 0.941 290 N CB 0.991 39.492 38.487 0.024 0.000 1.123 290 N HN 0.362 nan 8.380 nan 0.000 0.486 291 S N 1.442 117.141 115.700 -0.002 0.000 2.743 291 S HA 0.024 4.494 4.470 0.001 0.000 0.230 291 S C 1.157 175.743 174.600 -0.024 0.000 0.950 291 S CA -0.111 58.080 58.200 -0.016 0.000 0.976 291 S CB -0.087 63.099 63.200 -0.022 0.000 0.779 291 S HN 0.643 nan 8.310 nan 0.000 0.487 292 T N 2.247 116.792 114.554 -0.016 0.000 2.852 292 T HA 0.192 4.542 4.350 0.001 0.000 0.256 292 T C 0.767 175.448 174.700 -0.033 0.000 1.038 292 T CA 0.610 62.697 62.100 -0.020 0.000 1.141 292 T CB -0.040 68.823 68.868 -0.008 0.000 0.869 292 T HN 0.289 nan 8.240 nan 0.000 0.439 293 L N 2.293 123.501 121.223 -0.025 0.000 2.453 293 L HA 0.208 4.549 4.340 0.001 0.000 0.261 293 L C -1.054 175.744 176.870 -0.120 0.000 1.179 293 L CA -1.661 53.156 54.840 -0.037 0.000 0.813 293 L CB 0.401 42.471 42.059 0.019 0.000 1.110 293 L HN 0.021 nan 8.230 nan 0.000 0.466 294 P HA 0.004 nan 4.420 nan 0.000 0.231 294 P C -0.311 176.456 177.300 -0.887 0.000 1.168 294 P CA 0.968 63.698 63.100 -0.616 0.000 0.779 294 P CB 0.290 31.489 31.700 -0.834 0.000 0.844 295 F N -0.379 119.572 119.950 0.002 0.000 2.603 295 F HA 0.610 5.137 4.527 0.001 0.000 0.317 295 F C 0.227 176.036 175.800 0.014 0.000 1.066 295 F CA -0.935 57.063 58.000 -0.002 0.000 0.941 295 F CB 1.770 40.754 39.000 -0.026 0.000 1.291 295 F HN -0.286 nan 8.300 nan 0.000 0.472 296 Q N 1.686 121.618 119.800 0.221 0.000 2.391 296 Q HA 0.331 4.671 4.340 0.001 0.000 0.279 296 Q C -1.818 174.294 176.000 0.187 0.000 1.028 296 Q CA -0.673 55.238 55.803 0.180 0.000 0.836 296 Q CB 2.216 31.057 28.738 0.171 0.000 1.414 296 Q HN 0.854 nan 8.270 nan 0.000 0.397 297 N N 1.247 120.064 118.700 0.196 0.000 2.241 297 N HA 0.112 4.853 4.740 0.001 0.000 0.238 297 N C 0.450 176.177 175.510 0.361 0.000 1.244 297 N CA 0.181 53.376 53.050 0.242 0.000 0.880 297 N CB 0.443 38.971 38.487 0.069 0.000 1.179 297 N HN 0.237 nan 8.380 nan 0.000 0.513 298 V N -0.371 119.734 119.914 0.318 0.000 2.453 298 V HA 0.004 4.125 4.120 0.001 0.000 0.247 298 V C 0.334 176.568 176.094 0.233 0.000 1.048 298 V CA 1.552 64.025 62.300 0.288 0.000 1.049 298 V CB -0.851 31.136 31.823 0.274 0.000 0.672 298 V HN 0.693 nan 8.190 nan 0.000 0.457 299 H N -2.472 116.599 119.070 0.002 0.000 3.120 299 H HA 0.186 4.743 4.556 0.001 0.000 0.314 299 H C -2.579 172.345 175.328 -0.673 0.000 1.151 299 H CA -1.051 54.798 56.048 -0.331 0.000 1.404 299 H CB 2.232 31.780 29.762 -0.356 0.000 2.031 299 H HN -0.180 nan 8.280 nan 0.000 0.513 300 P HA -0.081 nan 4.420 nan 0.000 0.218 300 P C -0.013 177.121 177.300 -0.278 0.000 1.149 300 P CA 0.912 63.508 63.100 -0.841 0.000 0.817 300 P CB 0.331 31.660 31.700 -0.619 0.000 0.785 301 I N 0.651 121.101 120.570 -0.199 0.000 2.291 301 I HA 0.179 4.350 4.170 0.001 0.000 0.292 301 I C 0.811 176.639 176.117 -0.482 0.000 1.064 301 I CA 0.016 61.096 61.300 -0.366 0.000 1.269 301 I CB -0.266 37.498 38.000 -0.394 0.000 1.418 301 I HN -0.009 nan 8.210 nan 0.000 0.485 302 T N 4.793 119.175 114.554 -0.287 0.000 2.887 302 T HA 0.828 5.179 4.350 0.001 0.000 0.292 302 T C -0.503 174.070 174.700 -0.211 0.000 1.087 302 T CA -0.754 61.192 62.100 -0.256 0.000 1.009 302 T CB 2.391 71.161 68.868 -0.163 0.000 1.203 302 T HN 0.238 nan 8.240 nan 0.000 0.518 303 I N 1.065 121.500 120.570 -0.225 0.000 2.512 303 I HA 0.645 4.815 4.170 0.001 0.000 0.287 303 I C 0.626 176.640 176.117 -0.171 0.000 1.069 303 I CA -0.269 60.908 61.300 -0.205 0.000 1.056 303 I CB 1.360 39.189 38.000 -0.286 0.000 1.229 303 I HN 1.343 nan 8.210 nan 0.000 0.429 304 G N 5.187 113.920 108.800 -0.112 0.000 2.297 304 G HA2 -0.088 3.872 3.960 0.001 0.000 0.209 304 G HA3 -0.088 3.872 3.960 0.001 0.000 0.209 304 G C -1.121 173.743 174.900 -0.060 0.000 1.267 304 G CA -0.837 44.214 45.100 -0.081 0.000 1.127 304 G HN 0.544 nan 8.290 nan 0.000 0.498 305 E N 0.238 120.409 120.200 -0.049 0.000 1.993 305 E HA 0.524 4.874 4.350 0.001 0.000 0.271 305 E C -0.157 176.419 176.600 -0.041 0.000 1.008 305 E CA -0.235 56.141 56.400 -0.040 0.000 0.814 305 E CB 0.558 30.237 29.700 -0.034 0.000 1.098 305 E HN 0.657 nan 8.360 nan 0.000 0.407 306 c N 3.608 122.185 118.600 -0.038 0.000 2.486 306 c HA 0.555 5.126 4.570 0.001 0.000 0.348 306 c C -2.044 172.032 174.090 -0.022 0.000 1.203 306 c CA -1.803 54.509 56.329 -0.028 0.000 1.911 306 c CB 0.882 43.377 42.510 -0.026 0.000 2.340 306 c HN 0.561 nan 8.230 nan 0.000 0.511 307 P HA 0.154 nan 4.420 nan 0.000 0.271 307 P C -0.683 176.633 177.300 0.027 0.000 1.218 307 P CA -0.155 62.926 63.100 -0.032 0.000 0.780 307 P CB 0.403 32.101 31.700 -0.004 0.000 0.901 308 K N 2.202 122.606 120.400 0.008 0.000 2.451 308 K HA 0.023 4.344 4.320 0.001 0.000 0.280 308 K C -0.138 176.583 176.600 0.202 0.000 1.020 308 K CA 0.095 56.447 56.287 0.109 0.000 1.008 308 K CB -0.174 32.398 32.500 0.120 0.000 0.917 308 K HN 0.480 nan 8.250 nan 0.000 0.478 309 Y N 3.374 123.728 120.300 0.090 0.000 2.442 309 Y HA 0.183 4.734 4.550 0.001 0.000 0.330 309 Y C -0.107 175.850 175.900 0.095 0.000 1.129 309 Y CA -0.457 57.697 58.100 0.090 0.000 1.365 309 Y CB 0.482 38.979 38.460 0.061 0.000 1.233 309 Y HN 0.288 nan 8.280 nan 0.000 0.529 310 V N 3.356 122.827 119.914 -0.738 0.000 2.962 310 V HA 0.515 4.636 4.120 0.001 0.000 0.313 310 V C 0.060 175.706 176.094 -0.746 0.000 1.099 310 V CA -1.300 60.641 62.300 -0.599 0.000 0.971 310 V CB 2.117 33.769 31.823 -0.285 0.000 1.028 310 V HN 0.623 nan 8.190 nan 0.000 0.430 311 K N 1.383 121.519 120.400 -0.439 0.000 2.432 311 K HA 0.144 4.464 4.320 0.001 0.000 0.196 311 K C 1.122 177.621 176.600 -0.168 0.000 1.038 311 K CA 0.893 57.026 56.287 -0.256 0.000 0.986 311 K CB -0.313 32.114 32.500 -0.123 0.000 0.782 311 K HN 0.991 nan 8.250 nan 0.000 0.485 312 S N -0.576 115.012 115.700 -0.186 0.000 2.589 312 S HA 0.046 4.516 4.470 0.001 0.000 0.265 312 S C 1.152 175.699 174.600 -0.088 0.000 1.342 312 S CA 0.180 58.301 58.200 -0.132 0.000 1.005 312 S CB 1.143 64.246 63.200 -0.162 0.000 0.909 312 S HN 0.347 nan 8.310 nan 0.000 0.555 313 T N -3.326 111.193 114.554 -0.059 0.000 2.975 313 T HA 0.331 4.681 4.350 0.001 0.000 0.261 313 T C 0.081 174.766 174.700 -0.025 0.000 0.984 313 T CA -0.331 61.752 62.100 -0.029 0.000 0.911 313 T CB -0.216 68.641 68.868 -0.018 0.000 1.127 313 T HN 0.741 nan 8.240 nan 0.000 0.514 314 K N 1.167 121.542 120.400 -0.041 0.000 2.652 314 K HA 0.500 4.820 4.320 0.001 0.000 0.249 314 K C -1.828 174.741 176.600 -0.051 0.000 0.986 314 K CA -0.695 55.572 56.287 -0.033 0.000 0.867 314 K CB 1.311 33.795 32.500 -0.027 0.000 1.201 314 K HN 0.194 nan 8.250 nan 0.000 0.450 315 L N 5.018 126.218 121.223 -0.039 0.000 2.529 315 L HA 0.400 4.740 4.340 0.001 0.000 0.246 315 L C -0.398 176.470 176.870 -0.003 0.000 1.394 315 L CA -0.598 54.213 54.840 -0.049 0.000 0.906 315 L CB 1.118 43.125 42.059 -0.086 0.000 1.170 315 L HN 0.471 nan 8.230 nan 0.000 0.501 316 R N 2.415 122.913 120.500 -0.004 0.000 2.265 316 R HA 0.534 4.874 4.340 0.001 0.000 0.319 316 R C -0.541 175.766 176.300 0.012 0.000 1.006 316 R CA -0.348 55.760 56.100 0.012 0.000 0.880 316 R CB 1.420 31.725 30.300 0.009 0.000 1.077 316 R HN 0.374 nan 8.270 nan 0.000 0.454 317 M N 4.100 123.716 119.600 0.026 0.000 2.238 317 M HA 0.434 4.914 4.480 0.001 0.000 0.350 317 M C -0.743 175.573 176.300 0.028 0.000 1.138 317 M CA -0.447 54.869 55.300 0.026 0.000 1.040 317 M CB 1.595 34.218 32.600 0.038 0.000 1.639 317 M HN 0.799 nan 8.290 nan 0.000 0.451 318 A N 2.988 125.820 122.820 0.020 0.000 2.425 318 A HA 0.475 4.795 4.320 0.001 0.000 0.249 318 A C 0.698 178.304 177.584 0.036 0.000 1.084 318 A CA 0.142 52.193 52.037 0.024 0.000 0.781 318 A CB 0.067 19.072 19.000 0.008 0.000 1.019 318 A HN 0.994 nan 8.150 nan 0.000 0.490 319 T N -0.297 114.291 114.554 0.057 0.000 3.057 319 T HA 0.382 4.732 4.350 0.001 0.000 0.254 319 T C 1.059 175.816 174.700 0.095 0.000 0.965 319 T CA 0.663 62.805 62.100 0.070 0.000 0.978 319 T CB -0.428 68.487 68.868 0.079 0.000 1.169 319 T HN 1.025 nan 8.240 nan 0.000 0.489 320 G N 1.978 110.851 108.800 0.122 0.000 2.574 320 G HA2 0.698 4.658 3.960 0.001 0.000 0.248 320 G HA3 0.698 4.658 3.960 0.001 0.000 0.248 320 G C -0.412 174.501 174.900 0.022 0.000 1.422 320 G CA -0.940 44.232 45.100 0.121 0.000 1.051 320 G HN 0.621 nan 8.290 nan 0.000 0.560 321 L N -2.735 118.479 121.223 -0.015 0.000 2.299 321 L HA 0.702 5.042 4.340 0.001 0.000 0.268 321 L C 0.485 177.316 176.870 -0.064 0.000 1.012 321 L CA -1.366 53.447 54.840 -0.045 0.000 0.816 321 L CB 0.904 42.927 42.059 -0.061 0.000 1.355 321 L HN 0.248 nan 8.230 nan 0.000 0.457 322 R N 1.123 121.573 120.500 -0.083 0.000 2.537 322 R HA -0.000 4.340 4.340 0.001 0.000 0.281 322 R C -0.574 175.709 176.300 -0.029 0.000 0.988 322 R CA 0.082 56.145 56.100 -0.062 0.000 1.077 322 R CB -0.047 30.205 30.300 -0.080 0.000 0.932 322 R HN 0.528 nan 8.270 nan 0.000 0.409 323 N N 3.955 122.637 118.700 -0.029 0.000 2.462 323 N HA 0.186 4.927 4.740 0.001 0.000 0.242 323 N C -1.067 174.441 175.510 -0.003 0.000 1.010 323 N CA -0.232 52.800 53.050 -0.030 0.000 0.939 323 N CB 0.513 38.962 38.487 -0.062 0.000 1.127 323 N HN 0.437 nan 8.380 nan 0.000 0.509 324 I N 5.503 126.095 120.570 0.037 0.000 2.668 324 I HA 0.288 4.458 4.170 0.001 0.000 0.276 324 I C -1.625 174.486 176.117 -0.010 0.000 1.139 324 I CA -1.310 60.012 61.300 0.037 0.000 1.133 324 I CB 1.027 39.090 38.000 0.106 0.000 1.327 324 I HN 0.400 nan 8.210 nan 0.000 0.520 325 P HA 0.220 nan 4.420 nan 0.000 0.337 325 P C 0.036 177.304 177.300 -0.053 0.000 1.404 325 P CA -0.229 62.830 63.100 -0.067 0.000 0.864 325 P CB 0.459 32.117 31.700 -0.069 0.000 2.124 326 S N -1.200 114.471 115.700 -0.048 0.000 3.740 326 S HA -0.093 4.377 4.470 0.001 0.000 0.713 326 S C -0.306 174.269 174.600 -0.042 0.000 0.505 326 S CA 0.016 58.194 58.200 -0.037 0.000 1.448 326 S CB -2.003 61.180 63.200 -0.029 0.000 0.874 326 S HN 0.527 nan 8.310 nan 0.000 1.048 327 I N 0.000 120.547 120.570 -0.039 0.000 2.984 327 I HA 0.000 4.170 4.170 0.001 0.000 0.288 327 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 327 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494