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 3hto_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 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N -0.806 113.746 114.554 -0.003 0.000 2.907 6 T HA 0.857 5.208 4.350 0.001 0.000 0.292 6 T C -0.427 174.271 174.700 -0.003 0.000 1.043 6 T CA -0.836 61.263 62.100 -0.003 0.000 1.003 6 T CB 1.933 70.799 68.868 -0.004 0.000 1.084 6 T HN 0.340 nan 8.240 nan 0.000 0.483 7 I N 0.999 121.568 120.570 -0.002 0.000 2.582 7 I HA 0.650 4.820 4.170 0.001 0.000 0.292 7 I C -1.288 174.829 176.117 -0.001 0.000 1.066 7 I CA -0.723 60.576 61.300 -0.001 0.000 1.053 7 I CB 1.240 39.241 38.000 0.002 0.000 1.241 7 I HN 0.928 nan 8.210 nan 0.000 0.421 8 C N 7.400 126.697 119.300 -0.004 0.000 2.507 8 C HA 0.594 5.055 4.460 0.001 0.000 0.319 8 C C -0.389 174.600 174.990 -0.002 0.000 1.208 8 C CA -0.811 58.203 59.018 -0.006 0.000 1.619 8 C CB 1.461 29.190 27.740 -0.018 0.000 2.230 8 C HN 0.561 nan 8.230 nan 0.000 0.492 9 I N 2.685 123.260 120.570 0.007 0.000 2.377 9 I HA 0.758 4.929 4.170 0.001 0.000 0.293 9 I C 0.112 176.243 176.117 0.023 0.000 0.987 9 I CA 0.524 61.837 61.300 0.021 0.000 1.185 9 I CB 0.977 38.997 38.000 0.034 0.000 1.341 9 I HN 0.908 nan 8.210 nan 0.000 0.455 10 G N 6.780 115.593 108.800 0.022 0.000 2.911 10 G HA2 0.602 4.562 3.960 0.001 0.000 0.299 10 G HA3 0.602 4.562 3.960 0.001 0.000 0.299 10 G C -1.955 173.001 174.900 0.094 0.000 1.283 10 G CA -0.501 44.589 45.100 -0.018 0.000 0.805 10 G HN 0.675 nan 8.290 nan 0.000 0.548 11 Y N -1.994 118.328 120.300 0.036 0.000 2.581 11 Y HA 0.768 5.318 4.550 0.001 0.000 0.345 11 Y C -0.175 175.773 175.900 0.080 0.000 1.036 11 Y CA -1.534 56.603 58.100 0.062 0.000 1.042 11 Y CB 0.758 39.249 38.460 0.051 0.000 1.289 11 Y HN 0.809 nan 8.280 nan 0.000 0.471 12 H N 1.300 120.505 119.070 0.225 0.000 2.852 12 H HA 0.610 5.167 4.556 0.001 0.000 0.362 12 H C -0.893 174.525 175.328 0.150 0.000 1.122 12 H CA 0.702 56.834 56.048 0.140 0.000 1.419 12 H CB 0.651 30.499 29.762 0.143 0.000 1.401 12 H HN 1.048 nan 8.280 nan 0.000 0.609 13 A N 3.701 126.037 122.820 -0.806 0.000 2.604 13 A HA 0.534 4.855 4.320 0.001 0.000 0.295 13 A C -1.217 175.959 177.584 -0.681 0.000 1.067 13 A CA -0.381 51.331 52.037 -0.541 0.000 0.683 13 A CB 1.426 20.293 19.000 -0.222 0.000 1.281 13 A HN 1.028 nan 8.150 nan 0.000 0.407 14 N N -0.568 117.922 118.700 -0.350 0.000 3.449 14 N HA 0.289 5.030 4.740 0.001 0.000 0.312 14 N C -0.470 174.983 175.510 -0.095 0.000 1.582 14 N CA -0.241 52.703 53.050 -0.177 0.000 0.850 14 N CB 0.138 38.592 38.487 -0.054 0.000 1.822 14 N HN 0.383 nan 8.380 nan 0.000 0.577 15 N N -1.171 117.502 118.700 -0.045 0.000 2.362 15 N HA 0.069 4.809 4.740 0.001 0.000 0.204 15 N C -0.417 175.075 175.510 -0.030 0.000 1.166 15 N CA -0.208 52.823 53.050 -0.032 0.000 0.831 15 N CB -0.334 38.145 38.487 -0.012 0.000 1.008 15 N HN 0.491 nan 8.380 nan 0.000 0.472 16 S N -0.346 115.325 115.700 -0.049 0.000 2.562 16 S HA 0.161 4.631 4.470 0.001 0.000 0.281 16 S C 0.634 175.211 174.600 -0.038 0.000 1.333 16 S CA -0.018 58.153 58.200 -0.047 0.000 1.052 16 S CB 0.428 63.573 63.200 -0.091 0.000 0.884 16 S HN 0.387 nan 8.310 nan 0.000 0.506 17 T N 2.729 117.268 114.554 -0.024 0.000 3.040 17 T HA 0.169 4.520 4.350 0.001 0.000 0.266 17 T C -0.588 174.103 174.700 -0.016 0.000 1.005 17 T CA -0.387 61.701 62.100 -0.019 0.000 0.906 17 T CB -0.045 68.816 68.868 -0.012 0.000 1.082 17 T HN 0.582 nan 8.240 nan 0.000 0.531 18 D N 3.908 124.300 120.400 -0.015 0.000 2.533 18 D HA 0.189 4.829 4.640 0.001 0.000 0.236 18 D C 0.534 176.827 176.300 -0.012 0.000 1.137 18 D CA 0.720 54.715 54.000 -0.008 0.000 0.867 18 D CB 0.637 41.437 40.800 -0.000 0.000 1.170 18 D HN 0.341 nan 8.370 nan 0.000 0.474 19 T N -1.655 112.894 114.554 -0.008 0.000 2.861 19 T HA 0.644 4.995 4.350 0.001 0.000 0.287 19 T C -0.073 174.621 174.700 -0.009 0.000 1.003 19 T CA -0.963 61.130 62.100 -0.011 0.000 0.977 19 T CB 1.329 70.189 68.868 -0.012 0.000 0.996 19 T HN 0.219 nan 8.240 nan 0.000 0.448 20 V N -0.791 119.117 119.914 -0.010 0.000 3.113 20 V HA 0.874 4.995 4.120 0.001 0.000 0.316 20 V C -1.304 174.781 176.094 -0.015 0.000 1.125 20 V CA -1.050 61.244 62.300 -0.010 0.000 1.026 20 V CB 1.891 33.711 31.823 -0.006 0.000 1.080 20 V HN 0.865 nan 8.190 nan 0.000 0.444 21 D N 1.100 121.490 120.400 -0.018 0.000 2.248 21 D HA 0.744 5.385 4.640 0.001 0.000 0.246 21 D C 0.029 176.316 176.300 -0.021 0.000 1.027 21 D CA 0.097 54.085 54.000 -0.021 0.000 0.853 21 D CB 2.039 42.824 40.800 -0.025 0.000 1.243 21 D HN 1.142 nan 8.370 nan 0.000 0.462 22 T N -2.600 111.942 114.554 -0.020 0.000 2.926 22 T HA 0.349 4.700 4.350 0.001 0.000 0.289 22 T C 1.092 175.780 174.700 -0.020 0.000 1.054 22 T CA -0.759 61.330 62.100 -0.019 0.000 1.015 22 T CB 0.856 69.713 68.868 -0.018 0.000 1.167 22 T HN -0.013 nan 8.240 nan 0.000 0.526 23 V N 0.901 120.803 119.914 -0.019 0.000 2.392 23 V HA -0.098 4.023 4.120 0.001 0.000 0.249 23 V C 2.288 178.372 176.094 -0.017 0.000 1.059 23 V CA 1.777 64.066 62.300 -0.019 0.000 1.051 23 V CB -1.031 30.782 31.823 -0.017 0.000 0.658 23 V HN 0.742 nan 8.190 nan 0.000 0.455 24 L N -1.145 120.068 121.223 -0.016 0.000 2.513 24 L HA 0.304 4.645 4.340 0.001 0.000 0.222 24 L C 0.895 177.756 176.870 -0.015 0.000 1.096 24 L CA 0.357 55.188 54.840 -0.015 0.000 0.857 24 L CB 0.281 42.332 42.059 -0.014 0.000 1.026 24 L HN 0.391 nan 8.230 nan 0.000 0.469 25 E N 0.596 120.787 120.200 -0.016 0.000 2.335 25 E HA 0.288 4.639 4.350 0.001 0.000 0.280 25 E C -1.228 175.363 176.600 -0.017 0.000 0.918 25 E CA -0.629 55.761 56.400 -0.016 0.000 0.765 25 E CB 1.830 31.521 29.700 -0.015 0.000 1.218 25 E HN -0.043 nan 8.360 nan 0.000 0.425 26 K N 2.164 122.555 120.400 -0.016 0.000 2.098 26 K HA 0.306 4.626 4.320 0.001 0.000 0.257 26 K C -0.120 176.470 176.600 -0.015 0.000 0.999 26 K CA -0.702 55.575 56.287 -0.016 0.000 0.924 26 K CB 0.427 32.918 32.500 -0.016 0.000 1.028 26 K HN 0.510 nan 8.250 nan 0.000 0.466 27 N N 0.225 118.916 118.700 -0.016 0.000 2.699 27 N HA -0.167 4.574 4.740 0.001 0.000 0.256 27 N C -1.043 174.459 175.510 -0.014 0.000 0.993 27 N CA 0.446 53.487 53.050 -0.014 0.000 0.759 27 N CB -1.192 37.287 38.487 -0.013 0.000 0.906 27 N HN 0.212 nan 8.380 nan 0.000 0.541 28 V N 1.034 120.939 119.914 -0.015 0.000 2.427 28 V HA 0.070 4.191 4.120 0.001 0.000 0.268 28 V C 1.099 177.183 176.094 -0.017 0.000 1.046 28 V CA -0.195 62.095 62.300 -0.016 0.000 0.970 28 V CB 1.272 33.084 31.823 -0.018 0.000 1.001 28 V HN 0.221 nan 8.190 nan 0.000 0.476 29 T N 5.418 119.961 114.554 -0.018 0.000 2.834 29 T HA 0.305 4.656 4.350 0.001 0.000 0.298 29 T C -0.122 174.562 174.700 -0.027 0.000 0.966 29 T CA 0.236 62.323 62.100 -0.022 0.000 1.141 29 T CB 1.136 69.990 68.868 -0.022 0.000 0.905 29 T HN 0.445 nan 8.240 nan 0.000 0.535 30 V N 3.761 123.656 119.914 -0.031 0.000 2.815 30 V HA 0.422 4.543 4.120 0.001 0.000 0.314 30 V C 1.551 177.597 176.094 -0.081 0.000 1.064 30 V CA -0.239 62.038 62.300 -0.038 0.000 0.952 30 V CB 2.200 34.014 31.823 -0.015 0.000 1.020 30 V HN 1.088 nan 8.190 nan 0.000 0.439 31 T N 1.160 115.636 114.554 -0.131 0.000 2.904 31 T HA 0.078 4.428 4.350 0.001 0.000 0.267 31 T C 0.513 174.829 174.700 -0.640 0.000 1.059 31 T CA 0.975 62.862 62.100 -0.355 0.000 1.137 31 T CB -0.229 68.432 68.868 -0.346 0.000 0.879 31 T HN 0.720 nan 8.240 nan 0.000 0.467 32 H N 0.580 119.684 119.070 0.057 0.000 2.954 32 H HA 0.614 5.170 4.556 0.001 0.000 0.361 32 H C -0.888 174.456 175.328 0.026 0.000 1.122 32 H CA -0.737 55.335 56.048 0.041 0.000 1.217 32 H CB 2.038 31.823 29.762 0.038 0.000 1.776 32 H HN 0.429 nan 8.280 nan 0.000 0.533 33 S N 1.059 116.838 115.700 0.133 0.000 2.651 33 S HA 0.768 5.239 4.470 0.001 0.000 0.279 33 S C -0.984 173.654 174.600 0.064 0.000 1.148 33 S CA -0.763 57.484 58.200 0.077 0.000 0.837 33 S CB 2.300 65.527 63.200 0.045 0.000 1.138 33 S HN 0.254 nan 8.310 nan 0.000 0.478 34 V N 1.265 121.208 119.914 0.048 0.000 2.789 34 V HA 0.519 4.640 4.120 0.001 0.000 0.311 34 V C -0.476 175.641 176.094 0.038 0.000 1.073 34 V CA -0.860 61.464 62.300 0.040 0.000 0.921 34 V CB 1.870 33.714 31.823 0.035 0.000 1.009 34 V HN 1.009 nan 8.190 nan 0.000 0.426 35 N N 2.531 121.254 118.700 0.037 0.000 2.479 35 N HA 0.480 5.221 4.740 0.001 0.000 0.285 35 N C 0.038 175.582 175.510 0.057 0.000 1.075 35 N CA -0.561 52.513 53.050 0.041 0.000 0.967 35 N CB 1.075 39.583 38.487 0.035 0.000 1.137 35 N HN 0.637 nan 8.380 nan 0.000 0.472 36 L N 3.302 124.572 121.223 0.080 0.000 2.857 36 L HA 0.296 4.636 4.340 0.001 0.000 0.249 36 L C -0.665 176.318 176.870 0.188 0.000 1.172 36 L CA -0.115 54.806 54.840 0.135 0.000 0.980 36 L CB 0.355 42.527 42.059 0.189 0.000 1.299 36 L HN 0.456 nan 8.230 nan 0.000 0.535 37 L N 0.655 121.949 121.223 0.118 0.000 2.345 37 L HA 0.415 4.756 4.340 0.001 0.000 0.274 37 L C -0.093 176.827 176.870 0.083 0.000 0.999 37 L CA -0.094 54.815 54.840 0.115 0.000 0.849 37 L CB 1.211 43.306 42.059 0.060 0.000 1.220 37 L HN -0.149 nan 8.230 nan 0.000 0.422 38 E N 3.691 123.946 120.200 0.091 0.000 2.070 38 E HA 0.141 4.491 4.350 0.001 0.000 0.282 38 E C -0.467 176.184 176.600 0.086 0.000 1.104 38 E CA 0.113 56.557 56.400 0.074 0.000 0.876 38 E CB 0.642 30.383 29.700 0.069 0.000 1.055 38 E HN 0.663 nan 8.360 nan 0.000 0.401 39 D N 2.502 122.944 120.400 0.069 0.000 2.599 39 D HA 0.065 4.706 4.640 0.001 0.000 0.249 39 D C -0.192 176.141 176.300 0.056 0.000 1.313 39 D CA -0.481 53.565 54.000 0.076 0.000 0.815 39 D CB -0.031 40.802 40.800 0.055 0.000 1.077 39 D HN 0.101 nan 8.370 nan 0.000 0.492 40 N N 0.396 119.121 118.700 0.042 0.000 2.229 40 N HA 0.425 5.165 4.740 0.001 0.000 0.298 40 N C -1.067 174.460 175.510 0.028 0.000 1.114 40 N CA -0.398 52.633 53.050 -0.032 0.000 0.776 40 N CB 1.616 40.078 38.487 -0.040 0.000 1.501 40 N HN 0.235 nan 8.380 nan 0.000 0.474 41 H N -1.138 117.966 119.070 0.056 0.000 3.048 41 H HA 0.438 4.995 4.556 0.001 0.000 0.296 41 H C -0.646 174.709 175.328 0.045 0.000 1.508 41 H CA -0.883 55.199 56.048 0.056 0.000 1.250 41 H CB 0.408 30.219 29.762 0.082 0.000 1.896 41 H HN 0.572 nan 8.280 nan 0.000 0.604 42 N N -1.007 117.912 118.700 0.366 0.000 2.275 42 N HA 0.182 4.923 4.740 0.001 0.000 0.236 42 N C 0.434 176.115 175.510 0.285 0.000 1.154 42 N CA -0.183 53.007 53.050 0.232 0.000 0.866 42 N CB 0.545 39.105 38.487 0.122 0.000 1.093 42 N HN 0.987 nan 8.380 nan 0.000 0.515 43 G N 1.174 110.295 108.800 0.535 0.000 2.439 43 G HA2 -0.335 3.626 3.960 0.001 0.000 0.305 43 G HA3 -0.335 3.626 3.960 0.001 0.000 0.305 43 G C -0.444 174.541 174.900 0.143 0.000 0.966 43 G CA 0.726 45.980 45.100 0.255 0.000 0.890 43 G HN 0.529 nan 8.290 nan 0.000 0.513 44 K N -1.098 119.379 120.400 0.128 0.000 2.469 44 K HA 0.577 4.898 4.320 0.001 0.000 0.254 44 K C -0.177 176.476 176.600 0.089 0.000 0.939 44 K CA -1.025 55.346 56.287 0.140 0.000 0.812 44 K CB 1.907 34.533 32.500 0.209 0.000 1.301 44 K HN 0.053 nan 8.250 nan 0.000 0.433 45 L N 2.924 124.193 121.223 0.077 0.000 2.259 45 L HA 0.333 4.674 4.340 0.001 0.000 0.288 45 L C -0.274 176.666 176.870 0.117 0.000 1.051 45 L CA -0.750 54.145 54.840 0.092 0.000 0.824 45 L CB 0.462 42.567 42.059 0.077 0.000 1.206 45 L HN 0.644 nan 8.230 nan 0.000 0.429 46 c N 1.759 120.439 118.600 0.134 0.000 2.464 46 c HA 0.349 4.920 4.570 0.001 0.000 0.398 46 c C 0.584 174.780 174.090 0.175 0.000 1.451 46 c CA -1.092 55.313 56.329 0.126 0.000 1.986 46 c CB 1.021 43.584 42.510 0.089 0.000 2.004 46 c HN 0.619 nan 8.230 nan 0.000 0.530 47 K N 1.669 122.142 120.400 0.122 0.000 2.312 47 K HA 0.275 4.596 4.320 0.001 0.000 0.287 47 K C -0.694 175.986 176.600 0.135 0.000 1.062 47 K CA -0.285 56.077 56.287 0.124 0.000 0.934 47 K CB 0.510 33.049 32.500 0.065 0.000 1.027 47 K HN 0.405 nan 8.250 nan 0.000 0.478 48 L N 4.903 126.249 121.223 0.205 0.000 2.363 48 L HA 0.066 4.407 4.340 0.001 0.000 0.286 48 L C -0.480 176.430 176.870 0.067 0.000 1.106 48 L CA 0.807 55.714 54.840 0.111 0.000 0.859 48 L CB -1.376 40.756 42.059 0.121 0.000 1.223 48 L HN 0.823 nan 8.230 nan 0.000 0.446 49 N N 3.768 122.488 118.700 0.034 0.000 2.783 49 N HA -0.185 4.555 4.740 0.001 0.000 0.247 49 N C 0.860 176.382 175.510 0.020 0.000 1.089 49 N CA 0.453 53.514 53.050 0.018 0.000 0.690 49 N CB -1.109 37.383 38.487 0.009 0.000 0.991 49 N HN 1.040 nan 8.380 nan 0.000 0.552 50 G N -0.390 108.426 108.800 0.026 0.000 2.153 50 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 50 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 50 G C 0.003 174.915 174.900 0.019 0.000 0.994 50 G CA 0.562 45.675 45.100 0.021 0.000 0.698 50 G HN 0.537 nan 8.290 nan 0.000 0.521 51 I N 0.643 121.230 120.570 0.030 0.000 2.542 51 I HA 0.551 4.721 4.170 0.001 0.000 0.278 51 I C 0.835 176.969 176.117 0.029 0.000 1.069 51 I CA -0.643 60.668 61.300 0.018 0.000 1.100 51 I CB 1.206 39.206 38.000 0.000 0.000 1.204 51 I HN 0.312 nan 8.210 nan 0.000 0.470 52 A N 8.371 131.196 122.820 0.009 0.000 2.614 52 A HA 0.241 4.562 4.320 0.001 0.000 0.231 52 A C -2.120 175.400 177.584 -0.105 0.000 1.076 52 A CA -0.053 51.967 52.037 -0.029 0.000 0.767 52 A CB -0.488 18.487 19.000 -0.041 0.000 1.012 52 A HN 0.465 nan 8.150 nan 0.000 0.512 53 P HA 0.432 nan 4.420 nan 0.000 0.312 53 P C -0.940 176.124 177.300 -0.394 0.000 1.308 53 P CA -0.427 62.312 63.100 -0.601 0.000 0.743 53 P CB 0.602 31.472 31.700 -1.382 0.000 1.364 54 L N -0.012 120.880 121.223 -0.551 0.000 2.319 54 L HA 0.366 4.707 4.340 0.001 0.000 0.281 54 L C -0.382 176.115 176.870 -0.621 0.000 1.005 54 L CA -0.351 54.106 54.840 -0.638 0.000 0.828 54 L CB 0.940 42.309 42.059 -1.151 0.000 1.227 54 L HN 0.211 nan 8.230 nan 0.000 0.415 55 Q N 4.969 124.483 119.800 -0.478 0.000 2.274 55 Q HA 0.378 4.719 4.340 0.001 0.000 0.256 55 Q C 0.336 176.084 176.000 -0.420 0.000 0.927 55 Q CA -0.165 55.407 55.803 -0.386 0.000 0.939 55 Q CB 1.958 30.532 28.738 -0.273 0.000 1.201 55 Q HN 0.756 nan 8.270 nan 0.000 0.426 56 L N 1.597 122.593 121.223 -0.379 0.000 2.590 56 L HA 0.194 4.535 4.340 0.001 0.000 0.227 56 L C 1.322 178.065 176.870 -0.210 0.000 1.099 56 L CA 0.339 54.971 54.840 -0.346 0.000 0.872 56 L CB -0.308 41.547 42.059 -0.339 0.000 1.088 56 L HN 1.045 nan 8.230 nan 0.000 0.479 57 G N 2.666 111.358 108.800 -0.180 0.000 2.672 57 G HA2 -0.461 3.500 3.960 0.001 0.000 0.332 57 G HA3 -0.461 3.500 3.960 0.001 0.000 0.332 57 G C 1.036 175.880 174.900 -0.092 0.000 1.213 57 G CA 0.993 46.020 45.100 -0.123 0.000 0.980 57 G HN 0.492 nan 8.290 nan 0.000 0.548 58 K N 0.245 120.601 120.400 -0.073 0.000 2.365 58 K HA 0.203 4.524 4.320 0.001 0.000 0.199 58 K C 1.134 177.705 176.600 -0.047 0.000 1.045 58 K CA 1.151 57.408 56.287 -0.051 0.000 0.962 58 K CB -0.215 32.262 32.500 -0.038 0.000 0.759 58 K HN 0.458 nan 8.250 nan 0.000 0.469 59 c N 2.286 120.850 118.600 -0.061 0.000 2.335 59 c HA 0.338 4.909 4.570 0.001 0.000 0.363 59 c C 0.146 174.205 174.090 -0.051 0.000 1.198 59 c CA -1.033 55.271 56.329 -0.041 0.000 2.279 59 c CB 0.804 43.300 42.510 -0.024 0.000 2.334 59 c HN 0.652 nan 8.230 nan 0.000 0.559 60 N N -0.510 118.182 118.700 -0.014 0.000 2.619 60 N HA 0.439 5.180 4.740 0.001 0.000 0.294 60 N C 0.369 175.911 175.510 0.053 0.000 1.279 60 N CA -0.861 52.184 53.050 -0.007 0.000 0.867 60 N CB 0.030 38.528 38.487 0.018 0.000 1.329 60 N HN 0.181 nan 8.380 nan 0.000 0.557 61 V N -0.284 119.670 119.914 0.067 0.000 2.282 61 V HA -0.292 3.829 4.120 0.001 0.000 0.249 61 V C 2.419 178.582 176.094 0.115 0.000 1.057 61 V CA 2.725 65.117 62.300 0.154 0.000 1.032 61 V CB -1.527 30.290 31.823 -0.009 0.000 0.645 61 V HN 0.861 nan 8.190 nan 0.000 0.447 62 A N 0.417 123.273 122.820 0.060 0.000 1.908 62 A HA -0.125 4.195 4.320 0.001 0.000 0.218 62 A C 2.435 179.993 177.584 -0.044 0.000 1.181 62 A CA 2.115 54.073 52.037 -0.131 0.000 0.627 62 A CB -1.279 17.449 19.000 -0.452 0.000 0.818 62 A HN 0.556 nan 8.150 nan 0.000 0.445 63 G N -1.557 107.241 108.800 -0.002 0.000 2.402 63 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 63 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 63 G C 1.361 176.316 174.900 0.092 0.000 1.162 63 G CA 1.154 46.276 45.100 0.037 0.000 0.777 63 G HN 0.733 nan 8.290 nan 0.000 0.539 64 W N 1.468 122.714 121.300 -0.090 0.000 2.354 64 W HA 0.016 4.677 4.660 0.002 0.000 0.315 64 W C 2.170 178.663 176.519 -0.044 0.000 1.206 64 W CA 1.292 58.575 57.345 -0.103 0.000 1.290 64 W CB -0.669 28.673 29.460 -0.197 0.000 1.152 64 W HN 0.121 nan 8.180 nan 0.000 0.489 65 L N 0.291 121.241 121.223 -0.455 0.000 2.093 65 L HA -0.185 4.155 4.340 0.001 0.000 0.208 65 L C 2.594 179.407 176.870 -0.094 0.000 1.085 65 L CA 1.096 55.617 54.840 -0.532 0.000 0.755 65 L CB -0.979 40.786 42.059 -0.490 0.000 0.904 65 L HN 0.066 nan 8.230 nan 0.000 0.435 66 L N -0.347 120.805 121.223 -0.117 0.000 2.156 66 L HA 0.001 4.341 4.340 0.001 0.000 0.208 66 L C 1.324 178.152 176.870 -0.070 0.000 1.095 66 L CA 0.937 55.638 54.840 -0.232 0.000 0.770 66 L CB -0.480 41.177 42.059 -0.670 0.000 0.914 66 L HN 0.548 nan 8.230 nan 0.000 0.439 67 G N 0.443 109.262 108.800 0.031 0.000 2.173 67 G HA2 -0.230 3.731 3.960 0.001 0.000 0.174 67 G HA3 -0.230 3.731 3.960 0.001 0.000 0.174 67 G C 0.033 175.002 174.900 0.116 0.000 1.025 67 G CA -0.231 44.912 45.100 0.071 0.000 0.706 67 G HN 0.324 nan 8.290 nan 0.000 0.499 68 N N 0.650 119.442 118.700 0.154 0.000 2.356 68 N HA 0.079 4.820 4.740 0.001 0.000 0.252 68 N C -0.646 174.835 175.510 -0.049 0.000 1.241 68 N CA -0.353 52.739 53.050 0.071 0.000 0.861 68 N CB 1.050 39.576 38.487 0.066 0.000 1.075 68 N HN 0.066 nan 8.380 nan 0.000 0.461 69 P HA -0.088 nan 4.420 nan 0.000 0.222 69 P C 0.321 177.516 177.300 -0.176 0.000 1.142 69 P CA 1.090 64.059 63.100 -0.219 0.000 0.788 69 P CB 0.284 31.883 31.700 -0.169 0.000 0.767 70 E N -1.856 118.289 120.200 -0.091 0.000 2.479 70 E HA 0.047 4.398 4.350 0.001 0.000 0.193 70 E C 0.216 176.782 176.600 -0.056 0.000 1.049 70 E CA 0.361 56.720 56.400 -0.069 0.000 0.870 70 E CB -0.206 29.468 29.700 -0.042 0.000 0.944 70 E HN 0.287 nan 8.360 nan 0.000 0.492 71 c N 1.873 120.446 118.600 -0.046 0.000 2.429 71 c HA 0.302 4.873 4.570 0.001 0.000 0.310 71 c C 1.208 175.286 174.090 -0.019 0.000 1.446 71 c CA -1.027 55.292 56.329 -0.017 0.000 1.747 71 c CB -0.789 41.746 42.510 0.041 0.000 2.865 71 c HN 0.161 nan 8.230 nan 0.000 0.554 72 D N 1.142 121.509 120.400 -0.055 0.000 2.224 72 D HA -0.037 4.603 4.640 0.001 0.000 0.205 72 D C 1.780 178.065 176.300 -0.026 0.000 0.965 72 D CA 0.991 54.956 54.000 -0.058 0.000 0.852 72 D CB 0.235 40.988 40.800 -0.079 0.000 0.947 72 D HN 0.367 nan 8.370 nan 0.000 0.494 73 L N 0.246 121.454 121.223 -0.025 0.000 2.291 73 L HA -0.044 4.297 4.340 0.001 0.000 0.214 73 L C 2.222 179.077 176.870 -0.026 0.000 1.120 73 L CA 0.747 55.572 54.840 -0.025 0.000 0.799 73 L CB -0.490 41.544 42.059 -0.042 0.000 0.925 73 L HN 0.006 nan 8.230 nan 0.000 0.446 74 L N -0.998 120.216 121.223 -0.015 0.000 2.610 74 L HA -0.045 4.296 4.340 0.001 0.000 0.232 74 L C 1.764 178.739 176.870 0.175 0.000 1.149 74 L CA 0.136 54.980 54.840 0.008 0.000 0.872 74 L CB -0.304 41.757 42.059 0.004 0.000 0.992 74 L HN 0.265 nan 8.230 nan 0.000 0.447 75 L N -0.295 120.995 121.223 0.112 0.000 2.622 75 L HA -0.067 4.274 4.340 0.001 0.000 0.233 75 L C 2.058 179.004 176.870 0.127 0.000 1.156 75 L CA 1.131 56.035 54.840 0.107 0.000 0.866 75 L CB -0.655 41.386 42.059 -0.029 0.000 0.980 75 L HN 0.415 nan 8.230 nan 0.000 0.448 76 T N -4.177 110.454 114.554 0.128 0.000 3.044 76 T HA 0.354 4.705 4.350 0.001 0.000 0.260 76 T C 0.917 175.732 174.700 0.192 0.000 1.019 76 T CA 0.142 62.321 62.100 0.132 0.000 0.921 76 T CB 0.159 69.069 68.868 0.070 0.000 1.053 76 T HN 0.130 nan 8.240 nan 0.000 0.533 77 A N 2.252 125.205 122.820 0.222 0.000 2.615 77 A HA 0.293 4.614 4.320 0.001 0.000 0.240 77 A C 0.361 178.194 177.584 0.416 0.000 1.003 77 A CA 0.295 52.465 52.037 0.222 0.000 0.778 77 A CB -0.426 18.688 19.000 0.189 0.000 0.907 77 A HN 0.581 nan 8.150 nan 0.000 0.507 78 N N 0.889 119.795 118.700 0.343 0.000 2.406 78 N HA 0.482 5.222 4.740 0.001 0.000 0.283 78 N C 0.113 175.762 175.510 0.232 0.000 1.074 78 N CA 0.627 53.875 53.050 0.330 0.000 0.916 78 N CB 1.712 40.324 38.487 0.208 0.000 1.639 78 N HN 0.823 nan 8.380 nan 0.000 0.485 79 S N 1.103 116.848 115.700 0.075 0.000 4.158 79 S HA -0.226 4.245 4.470 0.001 0.000 0.615 79 S C -1.115 173.306 174.600 -0.298 0.000 1.866 79 S CA 1.361 59.490 58.200 -0.117 0.000 4.249 79 S CB -1.840 61.350 63.200 -0.017 0.000 0.202 79 S HN 1.502 nan 8.310 nan 0.000 0.455 80 W N 1.667 122.890 121.300 -0.129 0.000 3.078 80 W HA -0.160 4.501 4.660 0.001 0.000 0.437 80 W C 0.349 176.784 176.519 -0.140 0.000 1.426 80 W CA 0.850 58.079 57.345 -0.194 0.000 0.459 80 W CB -1.582 27.699 29.460 -0.299 0.000 2.859 80 W HN 1.205 nan 8.180 nan 0.000 0.416 81 S N 2.184 117.936 115.700 0.086 0.000 2.502 81 S HA 0.371 4.842 4.470 0.001 0.000 0.215 81 S C -0.073 174.705 174.600 0.297 0.000 1.009 81 S CA 0.681 58.949 58.200 0.113 0.000 0.908 81 S CB 0.138 63.433 63.200 0.158 0.000 0.801 81 S HN 1.622 nan 8.310 nan 0.000 0.505 82 Y N -1.361 119.048 120.300 0.182 0.000 2.620 82 Y HA 0.686 5.236 4.550 0.001 0.000 0.331 82 Y C -1.687 174.201 175.900 -0.020 0.000 1.173 82 Y CA -1.766 56.385 58.100 0.085 0.000 1.076 82 Y CB 0.416 38.868 38.460 -0.014 0.000 1.336 82 Y HN -0.027 nan 8.280 nan 0.000 0.459 83 I N 3.949 124.457 120.570 -0.103 0.000 2.385 83 I HA 0.431 4.601 4.170 0.001 0.000 0.294 83 I C -0.461 175.508 176.117 -0.247 0.000 0.988 83 I CA -0.764 60.306 61.300 -0.383 0.000 1.265 83 I CB 1.453 39.198 38.000 -0.424 0.000 1.388 83 I HN 0.525 nan 8.210 nan 0.000 0.480 84 I N 5.842 126.204 120.570 -0.347 0.000 2.355 84 I HA 0.327 4.498 4.170 0.001 0.000 0.288 84 I C -0.118 175.869 176.117 -0.216 0.000 0.999 84 I CA -0.408 60.765 61.300 -0.211 0.000 1.163 84 I CB 1.073 38.946 38.000 -0.212 0.000 1.316 84 I HN 0.592 nan 8.210 nan 0.000 0.454 85 E N 3.997 124.106 120.200 -0.152 0.000 2.202 85 E HA 0.510 4.861 4.350 0.001 0.000 0.272 85 E C -0.724 175.817 176.600 -0.097 0.000 0.951 85 E CA -0.576 55.742 56.400 -0.136 0.000 0.813 85 E CB 2.370 32.001 29.700 -0.115 0.000 1.151 85 E HN 0.464 nan 8.360 nan 0.000 0.398 86 T N 0.191 114.693 114.554 -0.087 0.000 2.937 86 T HA 0.078 4.429 4.350 0.001 0.000 0.283 86 T C 1.185 175.859 174.700 -0.044 0.000 1.012 86 T CA -0.559 61.504 62.100 -0.063 0.000 0.997 86 T CB 1.216 70.044 68.868 -0.066 0.000 1.136 86 T HN 0.545 nan 8.240 nan 0.000 0.551 87 S N 0.572 116.254 115.700 -0.030 0.000 2.603 87 S HA -0.006 4.465 4.470 0.001 0.000 0.229 87 S C 1.011 175.598 174.600 -0.021 0.000 0.972 87 S CA 0.456 58.644 58.200 -0.019 0.000 0.935 87 S CB -0.248 62.946 63.200 -0.010 0.000 0.769 87 S HN 0.528 nan 8.310 nan 0.000 0.536 88 N N 1.072 119.755 118.700 -0.029 0.000 2.205 88 N HA 0.175 4.916 4.740 0.001 0.000 0.201 88 N C -0.556 174.934 175.510 -0.032 0.000 1.128 88 N CA 0.071 53.104 53.050 -0.027 0.000 0.867 88 N CB 0.500 38.969 38.487 -0.030 0.000 0.996 88 N HN 0.238 nan 8.380 nan 0.000 0.503 89 S N 1.410 117.086 115.700 -0.040 0.000 2.962 89 S HA 0.077 4.548 4.470 0.001 0.000 0.320 89 S C 0.862 175.447 174.600 -0.026 0.000 1.186 89 S CA 0.236 58.410 58.200 -0.043 0.000 1.180 89 S CB -0.093 63.073 63.200 -0.057 0.000 1.491 89 S HN 0.269 nan 8.310 nan 0.000 0.556 90 E N 1.417 121.605 120.200 -0.021 0.000 2.606 90 E HA 0.064 4.415 4.350 0.001 0.000 0.224 90 E C -0.543 176.051 176.600 -0.010 0.000 0.930 90 E CA -0.145 56.248 56.400 -0.012 0.000 1.125 90 E CB 0.321 30.015 29.700 -0.009 0.000 1.123 90 E HN 0.474 nan 8.360 nan 0.000 0.522 91 N N 1.242 119.935 118.700 -0.012 0.000 2.482 91 N HA 0.196 4.937 4.740 0.001 0.000 0.242 91 N C 0.038 175.548 175.510 0.001 0.000 1.100 91 N CA -0.138 52.908 53.050 -0.006 0.000 0.946 91 N CB 1.373 39.854 38.487 -0.010 0.000 1.227 91 N HN 0.154 nan 8.380 nan 0.000 0.508 92 G N 0.142 108.941 108.800 -0.002 0.000 3.069 92 G HA2 0.071 4.032 3.960 0.001 0.000 0.205 92 G HA3 0.071 4.032 3.960 0.001 0.000 0.205 92 G C -0.274 174.632 174.900 0.010 0.000 1.771 92 G CA -0.395 44.693 45.100 -0.019 0.000 0.739 92 G HN 0.396 nan 8.290 nan 0.000 0.784 93 T N 0.404 114.938 114.554 -0.033 0.000 3.185 93 T HA 0.235 4.586 4.350 0.001 0.000 0.287 93 T C 1.599 176.381 174.700 0.136 0.000 1.051 93 T CA 0.160 62.278 62.100 0.030 0.000 1.051 93 T CB -0.246 68.580 68.868 -0.069 0.000 1.034 93 T HN 0.719 nan 8.240 nan 0.000 0.685 94 c N 0.947 119.623 118.600 0.127 0.000 2.409 94 c HA 0.051 4.622 4.570 0.001 0.000 0.288 94 c C 0.905 175.042 174.090 0.078 0.000 1.395 94 c CA -0.741 55.603 56.329 0.025 0.000 1.792 94 c CB -1.895 40.560 42.510 -0.092 0.000 1.847 94 c HN 0.796 nan 8.230 nan 0.000 0.534 95 Y N 3.826 124.190 120.300 0.107 0.000 2.356 95 Y HA 0.475 5.026 4.550 0.001 0.000 0.334 95 Y C -2.171 173.868 175.900 0.232 0.000 0.958 95 Y CA -3.040 55.159 58.100 0.165 0.000 1.196 95 Y CB 0.990 39.567 38.460 0.195 0.000 1.137 95 Y HN 0.053 nan 8.280 nan 0.000 0.485 96 P HA 0.177 nan 4.420 nan 0.000 0.263 96 P C -0.078 177.330 177.300 0.180 0.000 1.168 96 P CA 0.906 64.015 63.100 0.014 0.000 0.759 96 P CB 0.741 32.372 31.700 -0.116 0.000 0.782 97 G N 1.745 110.655 108.800 0.184 0.000 2.339 97 G HA2 0.101 4.061 3.960 0.001 0.000 0.302 97 G HA3 0.101 4.061 3.960 0.001 0.000 0.302 97 G C -1.773 173.214 174.900 0.145 0.000 1.425 97 G CA -0.770 44.422 45.100 0.153 0.000 0.899 97 G HN 0.433 nan 8.290 nan 0.000 0.619 98 E N -0.131 120.100 120.200 0.052 0.000 2.229 98 E HA 0.342 4.693 4.350 0.001 0.000 0.283 98 E C -0.939 175.692 176.600 0.053 0.000 1.030 98 E CA -0.464 55.962 56.400 0.044 0.000 0.836 98 E CB 1.817 31.510 29.700 -0.011 0.000 1.068 98 E HN 0.333 nan 8.360 nan 0.000 0.401 99 F N 5.618 125.541 119.950 -0.046 0.000 2.377 99 F HA 0.163 4.691 4.527 0.002 0.000 0.360 99 F C 0.067 175.852 175.800 -0.026 0.000 1.147 99 F CA -1.168 56.791 58.000 -0.069 0.000 1.170 99 F CB 0.268 39.055 39.000 -0.356 0.000 1.339 99 F HN 0.298 nan 8.300 nan 0.000 0.552 100 I N 5.895 126.495 120.570 0.049 0.000 2.752 100 I HA -0.121 4.049 4.170 0.001 0.000 0.289 100 I C 0.623 176.969 176.117 0.381 0.000 1.197 100 I CA 0.422 61.758 61.300 0.059 0.000 1.432 100 I CB -0.317 37.509 38.000 -0.290 0.000 1.359 100 I HN 0.651 nan 8.210 nan 0.000 0.571 101 D N 4.465 125.062 120.400 0.329 0.000 2.708 101 D HA -0.293 4.348 4.640 0.001 0.000 0.236 101 D C 0.953 177.579 176.300 0.543 0.000 1.146 101 D CA 0.682 54.930 54.000 0.414 0.000 0.662 101 D CB -1.187 39.866 40.800 0.422 0.000 1.059 101 D HN 0.700 nan 8.370 nan 0.000 0.428 102 Y N 0.946 121.388 120.300 0.237 0.000 2.097 102 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 102 Y C 2.079 177.907 175.900 -0.120 0.000 1.152 102 Y CA 2.449 60.509 58.100 -0.067 0.000 1.136 102 Y CB -0.151 38.198 38.460 -0.186 0.000 0.975 102 Y HN 0.003 nan 8.280 nan 0.000 0.498 103 E N 0.301 120.427 120.200 -0.122 0.000 2.086 103 E HA -0.262 4.089 4.350 0.001 0.000 0.200 103 E C 2.150 178.658 176.600 -0.153 0.000 1.012 103 E CA 1.797 58.067 56.400 -0.216 0.000 0.812 103 E CB -0.405 29.256 29.700 -0.065 0.000 0.743 103 E HN 0.475 nan 8.360 nan 0.000 0.453 104 E N 0.000 120.210 120.200 0.016 0.000 2.058 104 E HA -0.179 4.172 4.350 0.001 0.000 0.194 104 E C 1.837 178.421 176.600 -0.026 0.000 0.997 104 E CA 0.775 57.233 56.400 0.097 0.000 0.801 104 E CB -0.269 29.615 29.700 0.307 0.000 0.746 104 E HN 0.210 nan 8.360 nan 0.000 0.450 105 L N 0.566 121.678 121.223 -0.184 0.000 2.056 105 L HA -0.091 4.250 4.340 0.001 0.000 0.207 105 L C 2.083 178.678 176.870 -0.457 0.000 1.078 105 L CA 1.712 56.159 54.840 -0.655 0.000 0.749 105 L CB -0.318 41.102 42.059 -1.064 0.000 0.901 105 L HN 0.001 nan 8.230 nan 0.000 0.433 106 R N -0.446 119.777 120.500 -0.461 0.000 2.083 106 R HA -0.238 4.103 4.340 0.001 0.000 0.237 106 R C 2.225 178.390 176.300 -0.224 0.000 1.137 106 R CA 1.697 57.560 56.100 -0.394 0.000 0.951 106 R CB -0.465 29.512 30.300 -0.537 0.000 0.851 106 R HN 0.453 nan 8.270 nan 0.000 0.434 107 E N 1.072 121.162 120.200 -0.184 0.000 2.051 107 E HA -0.211 4.140 4.350 0.001 0.000 0.192 107 E C 1.895 178.460 176.600 -0.058 0.000 0.991 107 E CA 1.568 57.910 56.400 -0.096 0.000 0.799 107 E CB 0.057 29.720 29.700 -0.062 0.000 0.748 107 E HN 0.329 nan 8.360 nan 0.000 0.449 108 Q N -0.478 119.279 119.800 -0.072 0.000 2.230 108 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 108 Q C 1.749 177.736 176.000 -0.021 0.000 0.963 108 Q CA 0.820 56.604 55.803 -0.032 0.000 0.866 108 Q CB 0.108 28.832 28.738 -0.023 0.000 0.931 108 Q HN 0.367 nan 8.270 nan 0.000 0.452 109 L N 0.364 121.562 121.223 -0.042 0.000 2.629 109 L HA 0.068 4.409 4.340 0.001 0.000 0.230 109 L C 1.771 178.767 176.870 0.210 0.000 1.151 109 L CA -0.200 54.683 54.840 0.072 0.000 0.924 109 L CB 0.145 42.222 42.059 0.030 0.000 1.137 109 L HN 0.097 nan 8.230 nan 0.000 0.457 110 S N -0.612 115.153 115.700 0.110 0.000 2.365 110 S HA -0.156 4.315 4.470 0.001 0.000 0.225 110 S C 1.090 175.845 174.600 0.258 0.000 1.039 110 S CA 1.250 59.539 58.200 0.148 0.000 1.033 110 S CB -0.030 63.204 63.200 0.056 0.000 0.887 110 S HN 0.383 nan 8.310 nan 0.000 0.447 111 S N 0.359 116.113 115.700 0.090 0.000 2.519 111 S HA 0.637 5.108 4.470 0.001 0.000 0.309 111 S C -1.056 173.370 174.600 -0.289 0.000 1.100 111 S CA -0.586 57.566 58.200 -0.081 0.000 1.059 111 S CB 1.212 64.382 63.200 -0.050 0.000 1.008 111 S HN 0.033 nan 8.310 nan 0.000 0.478 112 V N 3.883 123.356 119.914 -0.736 0.000 2.760 112 V HA 0.449 4.570 4.120 0.001 0.000 0.309 112 V C 0.871 176.576 176.094 -0.649 0.000 1.077 112 V CA -0.438 61.405 62.300 -0.762 0.000 0.910 112 V CB 1.891 32.956 31.823 -1.262 0.000 1.008 112 V HN 0.925 nan 8.190 nan 0.000 0.424 113 S N 3.509 119.007 115.700 -0.335 0.000 2.315 113 S HA 0.065 4.536 4.470 0.001 0.000 0.211 113 S C 0.905 175.405 174.600 -0.166 0.000 1.029 113 S CA 1.102 59.176 58.200 -0.210 0.000 0.956 113 S CB 0.126 63.262 63.200 -0.106 0.000 0.918 113 S HN 1.091 nan 8.310 nan 0.000 0.470 114 S N -0.543 115.113 115.700 -0.073 0.000 2.621 114 S HA 0.737 5.207 4.470 0.001 0.000 0.302 114 S C -1.051 173.648 174.600 0.164 0.000 1.093 114 S CA -0.764 57.455 58.200 0.032 0.000 1.017 114 S CB 1.447 64.676 63.200 0.049 0.000 1.077 114 S HN 0.541 nan 8.310 nan 0.000 0.517 115 F N 0.655 120.629 119.950 0.041 0.000 3.395 115 F HA 0.372 4.899 4.527 0.001 0.000 0.382 115 F C -1.484 174.458 175.800 0.236 0.000 1.264 115 F CA -0.352 57.740 58.000 0.153 0.000 1.277 115 F CB 0.911 40.029 39.000 0.197 0.000 1.780 115 F HN 0.645 nan 8.300 nan 0.000 0.691 116 E N 4.316 124.559 120.200 0.071 0.000 2.156 116 E HA 0.369 4.720 4.350 0.001 0.000 0.279 116 E C -0.620 176.001 176.600 0.035 0.000 0.965 116 E CA -0.693 55.754 56.400 0.078 0.000 0.789 116 E CB 1.374 31.126 29.700 0.086 0.000 1.098 116 E HN 0.441 nan 8.360 nan 0.000 0.397 117 R N 4.380 124.910 120.500 0.049 0.000 2.196 117 R HA 0.329 4.670 4.340 0.001 0.000 0.340 117 R C -1.084 175.243 176.300 0.045 0.000 1.043 117 R CA -0.364 55.695 56.100 -0.067 0.000 0.883 117 R CB 0.089 30.349 30.300 -0.066 0.000 1.078 117 R HN 0.542 nan 8.270 nan 0.000 0.462 118 F N 0.644 120.503 119.950 -0.151 0.000 2.561 118 F HA 0.402 4.929 4.527 0.001 0.000 0.321 118 F C -0.409 175.313 175.800 -0.130 0.000 1.065 118 F CA -1.270 56.689 58.000 -0.070 0.000 0.934 118 F CB 1.164 40.102 39.000 -0.104 0.000 1.215 118 F HN 0.404 nan 8.300 nan 0.000 0.471 119 E N 3.977 124.050 120.200 -0.211 0.000 1.865 119 E HA 0.120 4.471 4.350 0.001 0.000 0.269 119 E C 0.733 177.062 176.600 -0.452 0.000 1.177 119 E CA -0.207 55.703 56.400 -0.816 0.000 0.932 119 E CB 0.448 29.710 29.700 -0.730 0.000 1.066 119 E HN 0.926 nan 8.360 nan 0.000 0.405 120 I N 4.280 124.396 120.570 -0.756 0.000 2.252 120 I HA -0.097 4.073 4.170 0.001 0.000 0.245 120 I C -0.126 175.749 176.117 -0.403 0.000 1.102 120 I CA 1.033 61.905 61.300 -0.714 0.000 1.385 120 I CB 0.286 37.526 38.000 -1.268 0.000 1.064 120 I HN 0.432 nan 8.210 nan 0.000 0.414 121 F N 1.621 121.458 119.950 -0.190 0.000 2.646 121 F HA 0.397 4.925 4.527 0.002 0.000 0.364 121 F C -2.395 173.375 175.800 -0.050 0.000 1.137 121 F CA -2.366 55.552 58.000 -0.136 0.000 1.085 121 F CB 1.009 39.988 39.000 -0.035 0.000 1.331 121 F HN -0.154 nan 8.300 nan 0.000 0.472 122 P HA 0.009 nan 4.420 nan 0.000 0.267 122 P C 0.597 177.881 177.300 -0.026 0.000 1.205 122 P CA 0.014 63.182 63.100 0.114 0.000 0.765 122 P CB 1.142 32.864 31.700 0.037 0.000 0.828 123 K N 4.339 124.719 120.400 -0.032 0.000 1.991 123 K HA -0.122 4.199 4.320 0.001 0.000 0.212 123 K C 0.599 177.132 176.600 -0.111 0.000 1.049 123 K CA 1.200 57.316 56.287 -0.286 0.000 0.932 123 K CB -0.557 31.568 32.500 -0.625 0.000 0.717 123 K HN 0.525 nan 8.250 nan 0.000 0.441 124 A N 1.613 124.423 122.820 -0.016 0.000 2.507 124 A HA 0.103 4.424 4.320 0.001 0.000 0.281 124 A C -0.429 177.121 177.584 -0.056 0.000 1.154 124 A CA 0.811 52.843 52.037 -0.009 0.000 0.828 124 A CB -0.646 18.380 19.000 0.043 0.000 1.069 124 A HN 0.478 nan 8.150 nan 0.000 0.522 125 S N 1.293 116.945 115.700 -0.081 0.000 3.416 125 S HA -0.113 4.358 4.470 0.001 0.000 0.534 125 S C 0.781 175.243 174.600 -0.229 0.000 0.664 125 S CA 0.848 58.977 58.200 -0.118 0.000 1.377 125 S CB -1.177 61.977 63.200 -0.077 0.000 1.037 125 S HN 1.798 nan 8.310 nan 0.000 0.845 126 S N 1.438 116.904 115.700 -0.391 0.000 1.913 126 S HA 0.150 4.621 4.470 0.001 0.000 0.231 126 S C -1.218 172.769 174.600 -1.022 0.000 0.854 126 S CA -0.093 57.644 58.200 -0.770 0.000 1.513 126 S CB 0.148 62.746 63.200 -1.004 0.000 1.020 126 S HN 0.696 nan 8.310 nan 0.000 0.455 127 W N 3.594 124.823 121.300 -0.117 0.000 2.317 127 W HA 0.483 5.144 4.660 0.001 0.000 0.290 127 W C -3.081 173.423 176.519 -0.026 0.000 0.937 127 W CA -2.095 55.196 57.345 -0.091 0.000 1.790 127 W CB 0.710 30.082 29.460 -0.147 0.000 1.847 127 W HN 0.123 nan 8.180 nan 0.000 0.411 128 P HA 0.017 nan 4.420 nan 0.000 0.272 128 P C -0.026 177.255 177.300 -0.031 0.000 1.223 128 P CA 0.085 63.194 63.100 0.015 0.000 0.784 128 P CB 0.547 32.231 31.700 -0.026 0.000 0.923 129 N N -0.388 118.250 118.700 -0.102 0.000 2.714 129 N HA -0.251 4.490 4.740 0.001 0.000 0.252 129 N C -0.764 174.469 175.510 -0.460 0.000 1.014 129 N CA 1.123 54.035 53.050 -0.230 0.000 0.735 129 N CB -2.329 36.005 38.487 -0.254 0.000 0.924 129 N HN 0.498 nan 8.380 nan 0.000 0.540 130 H N -1.679 117.333 119.070 -0.097 0.000 3.029 130 H HA 0.381 4.938 4.556 0.001 0.000 0.358 130 H C -0.416 174.853 175.328 -0.098 0.000 1.129 130 H CA -0.799 55.157 56.048 -0.152 0.000 1.230 130 H CB 1.796 31.450 29.762 -0.180 0.000 1.827 130 H HN 0.345 nan 8.280 nan 0.000 0.530 131 E N 0.597 120.814 120.200 0.028 0.000 2.369 131 E HA 0.062 4.413 4.350 0.001 0.000 0.255 131 E C 0.866 177.423 176.600 -0.072 0.000 1.172 131 E CA 0.557 56.934 56.400 -0.040 0.000 0.932 131 E CB 0.585 30.236 29.700 -0.081 0.000 1.040 131 E HN 0.698 nan 8.360 nan 0.000 0.454 132 T N 0.764 115.239 114.554 -0.131 0.000 7.535 132 T HA -0.265 4.086 4.350 0.001 0.000 0.365 132 T C 0.807 175.416 174.700 -0.151 0.000 1.205 132 T CA 2.081 64.110 62.100 -0.118 0.000 2.379 132 T CB -0.556 68.268 68.868 -0.073 0.000 2.821 132 T HN 0.433 nan 8.240 nan 0.000 1.236 133 K N -0.230 120.032 120.400 -0.229 0.000 2.348 133 K HA 0.284 4.605 4.320 0.001 0.000 0.194 133 K C 1.668 177.992 176.600 -0.459 0.000 1.052 133 K CA 0.831 56.937 56.287 -0.303 0.000 1.004 133 K CB -0.307 31.994 32.500 -0.333 0.000 0.873 133 K HN 0.388 nan 8.250 nan 0.000 0.523 134 G N 2.228 110.719 108.800 -0.516 0.000 2.800 134 G HA2 0.138 4.099 3.960 0.001 0.000 0.268 134 G HA3 0.138 4.099 3.960 0.001 0.000 0.268 134 G C -0.311 174.333 174.900 -0.426 0.000 0.707 134 G CA 0.079 44.786 45.100 -0.656 0.000 2.070 134 G HN -0.065 nan 8.290 nan 0.000 0.579 135 V N 0.316 120.040 119.914 -0.317 0.000 2.525 135 V HA 0.558 4.679 4.120 0.001 0.000 0.299 135 V C 0.140 176.266 176.094 0.053 0.000 1.034 135 V CA -0.696 61.587 62.300 -0.028 0.000 0.863 135 V CB 1.940 33.763 31.823 -0.001 0.000 0.999 135 V HN 0.391 nan 8.190 nan 0.000 0.423 136 T N 2.877 117.599 114.554 0.281 0.000 2.949 136 T HA 0.689 5.040 4.350 0.001 0.000 0.287 136 T C 0.990 175.828 174.700 0.230 0.000 1.034 136 T CA 0.365 62.653 62.100 0.314 0.000 1.018 136 T CB 1.997 71.212 68.868 0.578 0.000 1.135 136 T HN 0.772 nan 8.240 nan 0.000 0.532 137 A N 1.252 124.186 122.820 0.190 0.000 2.081 137 A HA 0.467 4.788 4.320 0.001 0.000 0.214 137 A C 2.363 180.022 177.584 0.125 0.000 1.158 137 A CA 1.186 53.303 52.037 0.134 0.000 0.724 137 A CB -0.899 18.162 19.000 0.101 0.000 0.826 137 A HN 0.995 nan 8.150 nan 0.000 0.463 138 A N -0.987 121.926 122.820 0.154 0.000 1.972 138 A HA -0.113 4.208 4.320 0.001 0.000 0.219 138 A C 1.324 178.952 177.584 0.074 0.000 1.169 138 A CA 1.429 53.527 52.037 0.101 0.000 0.635 138 A CB -0.832 18.227 19.000 0.098 0.000 0.810 138 A HN 0.545 nan 8.150 nan 0.000 0.446 139 c N 1.497 120.155 118.600 0.097 0.000 2.582 139 c HA 0.468 5.038 4.570 0.001 0.000 0.477 139 c C 0.630 174.762 174.090 0.069 0.000 1.221 139 c CA -1.032 55.301 56.329 0.006 0.000 1.572 139 c CB -1.814 40.622 42.510 -0.122 0.000 1.866 139 c HN 0.369 nan 8.230 nan 0.000 0.594 140 S N 1.186 116.936 115.700 0.083 0.000 2.531 140 S HA 0.193 4.664 4.470 0.001 0.000 0.279 140 S C -0.530 174.164 174.600 0.157 0.000 1.305 140 S CA 0.061 58.333 58.200 0.120 0.000 1.058 140 S CB 0.321 63.580 63.200 0.098 0.000 0.899 140 S HN 0.621 nan 8.310 nan 0.000 0.493 141 Y N 3.859 124.174 120.300 0.024 0.000 2.575 141 Y HA 0.390 4.940 4.550 0.001 0.000 0.326 141 Y C -0.332 175.624 175.900 0.093 0.000 0.979 141 Y CA -2.267 55.813 58.100 -0.032 0.000 1.286 141 Y CB -0.776 37.679 38.460 -0.008 0.000 1.093 141 Y HN 0.790 nan 8.280 nan 0.000 0.501 142 F N 4.619 124.518 119.950 -0.086 0.000 2.803 142 F HA -0.252 4.276 4.527 0.001 0.000 0.323 142 F C 1.498 177.241 175.800 -0.095 0.000 1.033 142 F CA 0.652 58.545 58.000 -0.178 0.000 1.066 142 F CB -0.838 37.914 39.000 -0.412 0.000 1.283 142 F HN 0.872 nan 8.300 nan 0.000 0.816 143 G N -0.453 108.440 108.800 0.156 0.000 2.480 143 G HA2 -0.212 3.749 3.960 0.001 0.000 0.246 143 G HA3 -0.212 3.749 3.960 0.001 0.000 0.246 143 G C 0.478 175.430 174.900 0.086 0.000 1.073 143 G CA 0.197 45.354 45.100 0.095 0.000 0.643 143 G HN 1.668 nan 8.290 nan 0.000 0.525 144 A N 0.249 123.128 122.820 0.097 0.000 2.366 144 A HA 0.688 5.008 4.320 0.001 0.000 0.249 144 A C 0.746 178.409 177.584 0.131 0.000 1.084 144 A CA 0.991 53.089 52.037 0.101 0.000 0.794 144 A CB 0.505 19.568 19.000 0.105 0.000 1.034 144 A HN 1.054 nan 8.150 nan 0.000 0.491 145 S N 0.481 116.252 115.700 0.119 0.000 2.513 145 S HA 0.538 5.009 4.470 0.001 0.000 0.276 145 S C 0.419 175.119 174.600 0.167 0.000 1.254 145 S CA -0.194 58.084 58.200 0.131 0.000 1.053 145 S CB 1.139 64.399 63.200 0.100 0.000 0.958 145 S HN 0.862 nan 8.310 nan 0.000 0.491 146 S N 1.264 117.081 115.700 0.196 0.000 3.605 146 S HA 0.900 5.371 4.470 0.001 0.000 0.301 146 S C -1.766 173.022 174.600 0.312 0.000 1.083 146 S CA -0.438 57.899 58.200 0.229 0.000 1.109 146 S CB 0.640 63.976 63.200 0.226 0.000 1.364 146 S HN 0.560 nan 8.310 nan 0.000 0.758 147 F N -0.468 119.493 119.950 0.019 0.000 2.900 147 F HA 0.460 4.988 4.527 0.002 0.000 0.321 147 F C -1.800 173.969 175.800 -0.052 0.000 1.160 147 F CA -1.103 56.865 58.000 -0.052 0.000 0.890 147 F CB 0.274 39.339 39.000 0.109 0.000 1.334 147 F HN 0.675 nan 8.300 nan 0.000 0.459 148 Y N 2.865 122.861 120.300 -0.507 0.000 2.683 148 Y HA 0.190 4.741 4.550 0.001 0.000 0.340 148 Y C 1.528 177.479 175.900 0.085 0.000 1.245 148 Y CA 0.234 58.170 58.100 -0.273 0.000 1.485 148 Y CB 0.423 38.618 38.460 -0.441 0.000 1.328 148 Y HN 0.349 nan 8.280 nan 0.000 0.603 149 R N 0.891 121.506 120.500 0.192 0.000 2.276 149 R HA 0.025 4.366 4.340 0.001 0.000 0.196 149 R C 0.346 176.715 176.300 0.115 0.000 0.961 149 R CA 0.437 56.617 56.100 0.134 0.000 1.024 149 R CB 0.098 30.336 30.300 -0.103 0.000 0.940 149 R HN 0.667 nan 8.270 nan 0.000 0.480 150 N N 0.137 118.940 118.700 0.172 0.000 2.250 150 N HA 0.135 4.876 4.740 0.001 0.000 0.190 150 N C 0.099 175.806 175.510 0.328 0.000 1.116 150 N CA 0.329 53.476 53.050 0.161 0.000 0.881 150 N CB 1.043 39.520 38.487 -0.016 0.000 1.006 150 N HN 0.077 nan 8.380 nan 0.000 0.491 151 L N 1.001 122.475 121.223 0.417 0.000 2.333 151 L HA 0.512 4.853 4.340 0.001 0.000 0.269 151 L C -0.581 176.660 176.870 0.618 0.000 1.010 151 L CA -0.639 54.462 54.840 0.435 0.000 0.818 151 L CB 2.738 44.974 42.059 0.297 0.000 1.306 151 L HN -0.129 nan 8.230 nan 0.000 0.430 152 L N 1.945 123.407 121.223 0.397 0.000 2.343 152 L HA 0.361 4.701 4.340 0.001 0.000 0.278 152 L C -1.313 175.600 176.870 0.072 0.000 0.996 152 L CA -0.443 54.502 54.840 0.176 0.000 0.831 152 L CB 1.835 43.844 42.059 -0.083 0.000 1.232 152 L HN 0.675 nan 8.230 nan 0.000 0.413 153 W N 7.854 128.979 121.300 -0.291 0.000 2.497 153 W HA 0.292 4.952 4.660 0.001 0.000 0.354 153 W C -0.493 175.816 176.519 -0.349 0.000 1.111 153 W CA -1.040 56.039 57.345 -0.444 0.000 1.510 153 W CB 0.043 28.946 29.460 -0.929 0.000 1.466 153 W HN 0.298 nan 8.180 nan 0.000 0.409 154 I N 7.396 128.003 120.570 0.061 0.000 2.379 154 I HA 0.012 4.183 4.170 0.001 0.000 0.290 154 I C 1.262 177.443 176.117 0.106 0.000 1.063 154 I CA 0.229 61.471 61.300 -0.097 0.000 1.351 154 I CB 0.475 38.243 38.000 -0.386 0.000 1.410 154 I HN 0.262 nan 8.210 nan 0.000 0.505 155 T N 3.421 117.932 114.554 -0.072 0.000 3.210 155 T HA 0.360 4.711 4.350 0.001 0.000 0.290 155 T C -0.004 174.783 174.700 0.146 0.000 1.229 155 T CA -0.708 61.303 62.100 -0.147 0.000 0.920 155 T CB 0.665 69.286 68.868 -0.412 0.000 2.279 155 T HN 0.366 nan 8.240 nan 0.000 0.552 156 K N 0.414 120.829 120.400 0.026 0.000 2.207 156 K HA 0.510 4.831 4.320 0.001 0.000 0.255 156 K C -1.118 175.497 176.600 0.025 0.000 0.941 156 K CA -0.785 55.599 56.287 0.162 0.000 0.825 156 K CB 1.284 33.847 32.500 0.105 0.000 1.119 156 K HN 0.301 nan 8.250 nan 0.000 0.430 157 K N 2.383 122.789 120.400 0.011 0.000 2.250 157 K HA 0.247 4.568 4.320 0.001 0.000 0.280 157 K C 0.458 177.034 176.600 -0.040 0.000 1.098 157 K CA 0.983 57.241 56.287 -0.048 0.000 0.916 157 K CB 0.302 32.737 32.500 -0.108 0.000 1.209 157 K HN 0.783 nan 8.250 nan 0.000 0.461 158 G N 2.986 111.762 108.800 -0.041 0.000 3.099 158 G HA2 -0.394 3.566 3.960 0.001 0.000 0.331 158 G HA3 -0.394 3.566 3.960 0.001 0.000 0.331 158 G C 0.423 175.308 174.900 -0.025 0.000 1.216 158 G CA 0.973 46.052 45.100 -0.036 0.000 0.977 158 G HN 1.020 nan 8.290 nan 0.000 0.600 159 T N -2.575 111.971 114.554 -0.014 0.000 3.672 159 T HA 0.638 4.989 4.350 0.001 0.000 0.296 159 T C -0.177 174.534 174.700 0.019 0.000 0.979 159 T CA 1.070 63.171 62.100 0.001 0.000 1.013 159 T CB 0.043 68.908 68.868 -0.005 0.000 1.184 159 T HN 2.014 nan 8.240 nan 0.000 0.477 160 S N 0.495 116.210 115.700 0.025 0.000 2.575 160 S HA 0.649 5.120 4.470 0.001 0.000 0.278 160 S C -1.495 173.149 174.600 0.073 0.000 1.139 160 S CA -0.856 57.366 58.200 0.036 0.000 0.954 160 S CB 1.766 64.955 63.200 -0.019 0.000 1.054 160 S HN 0.404 nan 8.310 nan 0.000 0.483 161 Y N 4.378 124.681 120.300 0.006 0.000 2.681 161 Y HA 0.463 5.014 4.550 0.001 0.000 0.347 161 Y C -2.658 173.296 175.900 0.090 0.000 1.029 161 Y CA -1.670 56.475 58.100 0.075 0.000 1.279 161 Y CB 1.548 40.087 38.460 0.132 0.000 1.096 161 Y HN 0.616 nan 8.280 nan 0.000 0.580 162 P HA 0.063 nan 4.420 nan 0.000 0.274 162 P C -0.876 176.495 177.300 0.119 0.000 1.256 162 P CA -0.533 62.572 63.100 0.008 0.000 0.795 162 P CB 1.160 32.782 31.700 -0.130 0.000 1.038 163 K N 2.066 122.541 120.400 0.126 0.000 2.349 163 K HA 0.134 4.455 4.320 0.001 0.000 0.289 163 K C -0.159 176.514 176.600 0.122 0.000 1.064 163 K CA -0.277 56.089 56.287 0.131 0.000 0.947 163 K CB -0.468 32.121 32.500 0.149 0.000 1.007 163 K HN 0.350 nan 8.250 nan 0.000 0.478 164 L N 1.243 122.524 121.223 0.096 0.000 2.439 164 L HA 0.547 4.888 4.340 0.001 0.000 0.259 164 L C 0.026 176.949 176.870 0.088 0.000 1.129 164 L CA -0.190 54.714 54.840 0.106 0.000 0.803 164 L CB 1.439 43.487 42.059 -0.019 0.000 1.161 164 L HN 0.487 nan 8.230 nan 0.000 0.462 165 S N 0.579 116.350 115.700 0.120 0.000 2.417 165 S HA 0.399 4.870 4.470 0.001 0.000 0.189 165 S C -0.997 173.656 174.600 0.088 0.000 1.005 165 S CA -0.733 57.531 58.200 0.107 0.000 1.116 165 S CB -0.133 63.119 63.200 0.087 0.000 1.343 165 S HN 0.632 nan 8.310 nan 0.000 0.406 166 K N 2.190 122.646 120.400 0.094 0.000 2.206 166 K HA 0.658 4.979 4.320 0.001 0.000 0.264 166 K C -0.432 176.288 176.600 0.200 0.000 0.967 166 K CA -0.442 55.825 56.287 -0.034 0.000 0.844 166 K CB 1.866 34.033 32.500 -0.554 0.000 1.099 166 K HN 0.529 nan 8.250 nan 0.000 0.441 167 S N 1.605 117.459 115.700 0.258 0.000 2.607 167 S HA 0.539 5.010 4.470 0.001 0.000 0.303 167 S C -1.398 173.493 174.600 0.486 0.000 1.086 167 S CA -0.693 57.727 58.200 0.365 0.000 0.995 167 S CB 1.281 64.593 63.200 0.186 0.000 1.084 167 S HN 0.528 nan 8.310 nan 0.000 0.507 168 Y N 1.386 121.866 120.300 0.300 0.000 2.396 168 Y HA 0.494 5.045 4.550 0.001 0.000 0.332 168 Y C -0.667 175.301 175.900 0.113 0.000 1.034 168 Y CA -0.601 57.605 58.100 0.176 0.000 1.057 168 Y CB 1.417 39.883 38.460 0.009 0.000 1.220 168 Y HN 0.684 nan 8.280 nan 0.000 0.440 169 T N 2.760 116.840 114.554 -0.790 0.000 2.770 169 T HA 0.262 4.613 4.350 0.001 0.000 0.283 169 T C -0.537 173.696 174.700 -0.779 0.000 0.988 169 T CA -0.945 60.839 62.100 -0.528 0.000 0.957 169 T CB 0.776 69.492 68.868 -0.253 0.000 0.930 169 T HN 0.686 nan 8.240 nan 0.000 0.443 170 N N 3.760 122.261 118.700 -0.332 0.000 2.400 170 N HA 0.057 4.797 4.740 0.001 0.000 0.278 170 N C 0.080 175.548 175.510 -0.069 0.000 1.247 170 N CA -0.146 52.883 53.050 -0.036 0.000 0.970 170 N CB -0.258 38.354 38.487 0.209 0.000 1.312 170 N HN 0.598 nan 8.380 nan 0.000 0.488 171 N N 2.751 121.383 118.700 -0.112 0.000 2.234 171 N HA 0.066 4.807 4.740 0.001 0.000 0.227 171 N C 0.316 175.783 175.510 -0.070 0.000 1.151 171 N CA -0.186 52.813 53.050 -0.086 0.000 0.865 171 N CB 0.513 38.935 38.487 -0.108 0.000 1.066 171 N HN 0.449 nan 8.380 nan 0.000 0.515 172 K N 0.283 120.647 120.400 -0.059 0.000 2.504 172 K HA 0.034 4.355 4.320 0.001 0.000 0.195 172 K C 0.946 177.523 176.600 -0.038 0.000 1.036 172 K CA 0.216 56.450 56.287 -0.089 0.000 0.984 172 K CB -0.148 32.282 32.500 -0.117 0.000 0.788 172 K HN 0.321 nan 8.250 nan 0.000 0.488 173 G N 2.511 111.303 108.800 -0.013 0.000 2.198 173 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 173 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 173 G C -0.092 174.820 174.900 0.020 0.000 1.025 173 G CA 1.248 46.348 45.100 0.001 0.000 0.769 173 G HN 0.472 nan 8.290 nan 0.000 0.507 174 K N -1.951 118.473 120.400 0.039 0.000 2.755 174 K HA 0.514 4.835 4.320 0.001 0.000 0.294 174 K C -0.730 175.929 176.600 0.100 0.000 1.060 174 K CA -1.178 55.148 56.287 0.064 0.000 0.845 174 K CB 0.902 33.439 32.500 0.061 0.000 1.539 174 K HN 0.080 nan 8.250 nan 0.000 0.379 175 E N 0.673 120.948 120.200 0.124 0.000 2.390 175 E HA 0.272 4.623 4.350 0.001 0.000 0.261 175 E C -0.761 175.965 176.600 0.209 0.000 1.076 175 E CA -0.630 55.870 56.400 0.167 0.000 0.905 175 E CB 1.413 31.218 29.700 0.176 0.000 0.984 175 E HN 0.256 nan 8.360 nan 0.000 0.427 176 V N 3.188 123.251 119.914 0.249 0.000 2.540 176 V HA 0.165 4.286 4.120 0.001 0.000 0.302 176 V C -0.717 175.552 176.094 0.293 0.000 1.035 176 V CA -0.856 61.619 62.300 0.293 0.000 0.873 176 V CB 1.599 33.631 31.823 0.349 0.000 0.992 176 V HN 0.431 nan 8.190 nan 0.000 0.428 177 L N 7.023 128.431 121.223 0.308 0.000 2.259 177 L HA 0.552 4.892 4.340 0.001 0.000 0.288 177 L C -0.376 176.677 176.870 0.304 0.000 1.051 177 L CA 0.287 55.342 54.840 0.358 0.000 0.824 177 L CB 1.092 43.386 42.059 0.392 0.000 1.206 177 L HN 0.447 nan 8.230 nan 0.000 0.429 178 V N 6.814 126.928 119.914 0.333 0.000 2.370 178 V HA 0.446 4.567 4.120 0.001 0.000 0.279 178 V C 0.130 176.517 176.094 0.487 0.000 1.029 178 V CA -0.451 62.025 62.300 0.294 0.000 0.870 178 V CB 1.337 33.344 31.823 0.307 0.000 0.984 178 V HN 0.603 nan 8.190 nan 0.000 0.451 179 L N 5.153 126.602 121.223 0.377 0.000 2.333 179 L HA 0.850 5.191 4.340 0.001 0.000 0.269 179 L C -0.388 176.753 176.870 0.452 0.000 1.010 179 L CA -0.150 54.902 54.840 0.354 0.000 0.818 179 L CB 1.815 43.992 42.059 0.196 0.000 1.306 179 L HN 0.890 nan 8.230 nan 0.000 0.430 180 W N 0.674 122.045 121.300 0.118 0.000 2.826 180 W HA 0.865 5.526 4.660 0.001 0.000 0.410 180 W C -1.009 175.526 176.519 0.026 0.000 1.128 180 W CA -0.924 56.467 57.345 0.078 0.000 1.176 180 W CB 0.965 30.532 29.460 0.178 0.000 1.475 180 W HN 0.655 nan 8.180 nan 0.000 0.588 181 G N -0.001 108.917 108.800 0.197 0.000 2.704 181 G HA2 0.597 4.558 3.960 0.001 0.000 0.293 181 G HA3 0.597 4.558 3.960 0.001 0.000 0.293 181 G C -2.571 172.278 174.900 -0.085 0.000 1.421 181 G CA -0.947 44.076 45.100 -0.129 0.000 0.870 181 G HN 0.822 nan 8.290 nan 0.000 0.492 182 V N 1.382 121.159 119.914 -0.228 0.000 2.444 182 V HA 0.376 4.497 4.120 0.001 0.000 0.294 182 V C -0.148 175.662 176.094 -0.474 0.000 1.022 182 V CA -0.803 61.291 62.300 -0.345 0.000 0.850 182 V CB 1.310 32.881 31.823 -0.419 0.000 0.992 182 V HN 0.870 nan 8.190 nan 0.000 0.426 183 H N 5.028 123.754 119.070 -0.573 0.000 2.582 183 H HA 0.381 4.938 4.556 0.001 0.000 0.345 183 H C -0.900 174.093 175.328 -0.557 0.000 1.104 183 H CA -0.586 55.180 56.048 -0.470 0.000 1.390 183 H CB 0.768 30.366 29.762 -0.273 0.000 1.461 183 H HN 0.662 nan 8.280 nan 0.000 0.551 184 H N 5.593 124.490 119.070 -0.289 0.000 2.675 184 H HA 0.209 4.766 4.556 0.001 0.000 0.258 184 H C -2.468 172.657 175.328 -0.338 0.000 1.271 184 H CA -1.889 54.007 56.048 -0.253 0.000 1.462 184 H CB 1.059 30.777 29.762 -0.074 0.000 1.467 184 H HN 0.570 nan 8.280 nan 0.000 0.501 185 P HA -0.051 nan 4.420 nan 0.000 0.267 185 P C -1.515 175.788 177.300 0.004 0.000 1.201 185 P CA -0.853 62.155 63.100 -0.154 0.000 0.775 185 P CB 0.965 32.637 31.700 -0.046 0.000 0.854 186 P HA -0.116 nan 4.420 nan 0.000 0.217 186 P C 0.623 177.950 177.300 0.044 0.000 1.151 186 P CA 1.803 64.938 63.100 0.058 0.000 0.828 186 P CB 0.048 31.793 31.700 0.074 0.000 0.788 187 T N -3.389 111.192 114.554 0.045 0.000 2.405 187 T HA 0.320 4.671 4.350 0.001 0.000 0.197 187 T C 1.072 175.794 174.700 0.037 0.000 0.784 187 T CA 0.790 62.912 62.100 0.038 0.000 1.262 187 T CB 0.370 69.260 68.868 0.037 0.000 2.105 187 T HN 0.050 nan 8.240 nan 0.000 0.474 188 T N -2.341 112.234 114.554 0.036 0.000 3.130 188 T HA 0.301 4.652 4.350 0.001 0.000 0.288 188 T C 1.760 176.480 174.700 0.034 0.000 0.936 188 T CA 0.606 62.727 62.100 0.036 0.000 0.897 188 T CB -0.048 68.838 68.868 0.029 0.000 1.178 188 T HN 0.510 nan 8.240 nan 0.000 0.543 189 S N 1.158 116.878 115.700 0.033 0.000 2.425 189 S HA 0.038 4.508 4.470 0.001 0.000 0.225 189 S C 1.863 176.479 174.600 0.026 0.000 1.024 189 S CA 0.996 59.211 58.200 0.025 0.000 0.951 189 S CB -0.117 63.097 63.200 0.023 0.000 0.796 189 S HN 0.580 nan 8.310 nan 0.000 0.498 190 E N 0.104 120.331 120.200 0.044 0.000 2.122 190 E HA -0.126 4.225 4.350 0.001 0.000 0.190 190 E C 2.142 178.782 176.600 0.067 0.000 0.977 190 E CA 0.858 57.292 56.400 0.057 0.000 0.820 190 E CB -0.252 29.511 29.700 0.106 0.000 0.770 190 E HN 0.550 nan 8.360 nan 0.000 0.462 191 Q N 1.292 121.144 119.800 0.088 0.000 2.152 191 Q HA -0.266 4.075 4.340 0.001 0.000 0.206 191 Q C 1.980 178.047 176.000 0.110 0.000 0.985 191 Q CA 2.704 58.587 55.803 0.133 0.000 0.863 191 Q CB -0.204 28.581 28.738 0.079 0.000 0.904 191 Q HN 0.511 nan 8.270 nan 0.000 0.422 192 Q N -2.091 117.736 119.800 0.046 0.000 2.259 192 Q HA 0.012 4.353 4.340 0.001 0.000 0.201 192 Q C 1.977 177.963 176.000 -0.022 0.000 0.938 192 Q CA 1.361 57.175 55.803 0.019 0.000 0.872 192 Q CB -0.665 28.084 28.738 0.019 0.000 0.971 192 Q HN 0.257 nan 8.270 nan 0.000 0.494 193 T N 0.116 114.649 114.554 -0.035 0.000 2.977 193 T HA 0.026 4.377 4.350 0.001 0.000 0.271 193 T C 1.454 176.064 174.700 -0.150 0.000 1.105 193 T CA 0.877 62.936 62.100 -0.069 0.000 1.116 193 T CB -0.022 68.813 68.868 -0.055 0.000 0.878 193 T HN 0.317 nan 8.240 nan 0.000 0.509 194 L N -1.657 119.423 121.223 -0.237 0.000 2.445 194 L HA 0.272 4.612 4.340 0.001 0.000 0.207 194 L C 0.999 177.455 176.870 -0.690 0.000 1.053 194 L CA 0.428 54.942 54.840 -0.544 0.000 0.841 194 L CB 0.282 41.854 42.059 -0.811 0.000 1.074 194 L HN 0.239 nan 8.230 nan 0.000 0.479 195 Y N -1.344 118.841 120.300 -0.191 0.000 2.641 195 Y HA 0.271 4.822 4.550 0.001 0.000 0.248 195 Y C 1.301 177.026 175.900 -0.293 0.000 1.170 195 Y CA -0.355 57.447 58.100 -0.498 0.000 1.201 195 Y CB 0.363 38.419 38.460 -0.674 0.000 1.232 195 Y HN 0.074 nan 8.280 nan 0.000 0.537 196 Q N 0.932 120.724 119.800 -0.014 0.000 2.145 196 Q HA -0.385 3.956 4.340 0.001 0.000 0.341 196 Q C -0.287 175.735 176.000 0.037 0.000 2.068 196 Q CA 2.264 58.085 55.803 0.030 0.000 0.811 196 Q CB -1.261 27.525 28.738 0.079 0.000 1.480 196 Q HN 0.578 nan 8.270 nan 0.000 0.776 197 N N 1.476 120.205 118.700 0.048 0.000 2.180 197 N HA -0.038 4.703 4.740 0.001 0.000 0.284 197 N C -0.838 174.694 175.510 0.036 0.000 1.326 197 N CA 1.210 54.292 53.050 0.053 0.000 1.096 197 N CB -0.278 38.254 38.487 0.074 0.000 1.502 197 N HN 0.474 nan 8.380 nan 0.000 0.482 198 T N -0.685 113.892 114.554 0.039 0.000 4.280 198 T HA 0.108 4.458 4.350 0.001 0.000 0.245 198 T C 0.139 174.863 174.700 0.039 0.000 1.100 198 T CA -0.496 61.626 62.100 0.036 0.000 1.137 198 T CB -0.268 68.620 68.868 0.033 0.000 1.296 198 T HN 0.619 nan 8.240 nan 0.000 0.998 199 D N -0.789 119.638 120.400 0.044 0.000 4.346 199 D HA -0.027 4.614 4.640 0.001 0.000 0.161 199 D C 0.533 176.894 176.300 0.102 0.000 0.462 199 D CA -0.295 53.742 54.000 0.062 0.000 0.619 199 D CB -1.163 39.673 40.800 0.060 0.000 1.658 199 D HN 0.681 nan 8.370 nan 0.000 0.088 200 A N 0.634 123.493 122.820 0.066 0.000 2.504 200 A HA 0.445 4.765 4.320 0.001 0.000 0.257 200 A C 0.040 177.720 177.584 0.159 0.000 1.136 200 A CA 0.867 52.938 52.037 0.056 0.000 0.823 200 A CB -0.167 18.748 19.000 -0.143 0.000 1.085 200 A HN 0.743 nan 8.150 nan 0.000 0.521 201 Y N -5.264 115.015 120.300 -0.035 0.000 2.702 201 Y HA 0.607 5.157 4.550 0.001 0.000 0.336 201 Y C -1.338 174.565 175.900 0.006 0.000 1.203 201 Y CA -1.387 56.711 58.100 -0.004 0.000 1.072 201 Y CB 0.712 39.175 38.460 0.006 0.000 1.327 201 Y HN 0.553 nan 8.280 nan 0.000 0.456 202 V N 2.388 122.355 119.914 0.089 0.000 2.733 202 V HA 0.725 4.846 4.120 0.001 0.000 0.306 202 V C -1.072 175.173 176.094 0.252 0.000 1.084 202 V CA -0.328 62.000 62.300 0.046 0.000 0.905 202 V CB 1.987 33.840 31.823 0.051 0.000 1.010 202 V HN 1.025 nan 8.190 nan 0.000 0.424 203 S N 3.267 119.057 115.700 0.150 0.000 2.594 203 S HA 0.817 5.288 4.470 0.001 0.000 0.296 203 S C -1.084 173.455 174.600 -0.100 0.000 1.124 203 S CA -0.756 57.493 58.200 0.082 0.000 1.011 203 S CB 1.783 65.052 63.200 0.114 0.000 1.016 203 S HN 0.434 nan 8.310 nan 0.000 0.485 204 V N 2.556 122.370 119.914 -0.167 0.000 2.370 204 V HA 0.823 4.944 4.120 0.001 0.000 0.283 204 V C 0.703 176.667 176.094 -0.216 0.000 1.023 204 V CA -0.187 61.786 62.300 -0.545 0.000 0.857 204 V CB 1.369 32.651 31.823 -0.903 0.000 0.985 204 V HN 1.142 nan 8.190 nan 0.000 0.443 205 G N 2.417 111.063 108.800 -0.258 0.000 2.495 205 G HA2 0.686 4.647 3.960 0.001 0.000 0.318 205 G HA3 0.686 4.647 3.960 0.001 0.000 0.318 205 G C -0.861 174.005 174.900 -0.057 0.000 1.257 205 G CA -0.389 44.669 45.100 -0.069 0.000 0.962 205 G HN 0.785 nan 8.290 nan 0.000 0.483 206 S N -0.571 115.153 115.700 0.041 0.000 2.656 206 S HA 0.539 5.009 4.470 0.001 0.000 0.273 206 S C 1.372 176.015 174.600 0.071 0.000 1.168 206 S CA 0.404 58.639 58.200 0.057 0.000 0.817 206 S CB 1.222 64.477 63.200 0.091 0.000 1.146 206 S HN 1.285 nan 8.310 nan 0.000 0.475 207 S N 0.967 116.707 115.700 0.067 0.000 2.515 207 S HA 0.151 4.622 4.470 0.001 0.000 0.231 207 S C 0.759 175.399 174.600 0.067 0.000 0.987 207 S CA 0.571 58.804 58.200 0.055 0.000 0.936 207 S CB -0.235 62.994 63.200 0.047 0.000 0.766 207 S HN 0.568 nan 8.310 nan 0.000 0.528 208 K N -0.272 120.190 120.400 0.103 0.000 3.309 208 K HA 0.303 4.624 4.320 0.001 0.000 0.187 208 K C -1.729 174.995 176.600 0.206 0.000 1.085 208 K CA -0.582 55.776 56.287 0.118 0.000 0.867 208 K CB 0.353 32.924 32.500 0.118 0.000 0.846 208 K HN 0.469 nan 8.250 nan 0.000 0.522 209 Y N -0.348 119.955 120.300 0.005 0.000 2.575 209 Y HA 0.132 4.683 4.550 0.001 0.000 0.346 209 Y C -0.860 175.016 175.900 -0.040 0.000 1.260 209 Y CA -0.545 57.554 58.100 -0.001 0.000 1.317 209 Y CB 0.942 39.418 38.460 0.026 0.000 1.352 209 Y HN 0.243 nan 8.280 nan 0.000 0.492 210 N N 1.947 120.538 118.700 -0.183 0.000 1.872 210 N HA 0.058 4.799 4.740 0.001 0.000 0.223 210 N C -0.968 174.419 175.510 -0.204 0.000 1.424 210 N CA -0.250 52.751 53.050 -0.082 0.000 0.710 210 N CB 0.388 38.822 38.487 -0.089 0.000 1.074 210 N HN 0.641 nan 8.380 nan 0.000 0.544 211 R N 1.526 121.775 120.500 -0.418 0.000 2.523 211 R HA 0.020 4.361 4.340 0.001 0.000 0.281 211 R C 0.023 175.946 176.300 -0.628 0.000 0.969 211 R CA 0.331 56.145 56.100 -0.476 0.000 1.093 211 R CB 0.426 30.440 30.300 -0.476 0.000 0.917 211 R HN 0.237 nan 8.270 nan 0.000 0.408 212 R N 3.074 123.144 120.500 -0.716 0.000 2.782 212 R HA 0.490 4.831 4.340 0.001 0.000 0.258 212 R C -1.188 174.516 176.300 -0.994 0.000 1.055 212 R CA -0.499 55.215 56.100 -0.643 0.000 1.065 212 R CB 0.879 31.029 30.300 -0.250 0.000 1.172 212 R HN 0.481 nan 8.270 nan 0.000 0.510 213 F N -0.973 119.000 119.950 0.038 0.000 2.643 213 F HA 0.485 5.013 4.527 0.001 0.000 0.314 213 F C -0.734 175.109 175.800 0.071 0.000 1.096 213 F CA -0.734 57.292 58.000 0.044 0.000 0.953 213 F CB 2.752 41.755 39.000 0.004 0.000 1.345 213 F HN 0.437 nan 8.300 nan 0.000 0.468 214 T N 0.244 114.967 114.554 0.282 0.000 3.032 214 T HA 0.420 4.770 4.350 0.001 0.000 0.312 214 T C -3.154 171.658 174.700 0.187 0.000 1.078 214 T CA -1.646 60.561 62.100 0.177 0.000 1.028 214 T CB 1.903 70.850 68.868 0.131 0.000 1.091 214 T HN 0.308 nan 8.240 nan 0.000 0.457 215 P HA 0.098 nan 4.420 nan 0.000 0.264 215 P C -0.472 176.967 177.300 0.232 0.000 1.183 215 P CA 0.097 63.273 63.100 0.127 0.000 0.763 215 P CB 0.762 32.430 31.700 -0.053 0.000 0.807 216 E N 3.211 123.651 120.200 0.400 0.000 2.674 216 E HA 0.131 4.482 4.350 0.001 0.000 0.240 216 E C 0.567 177.204 176.600 0.062 0.000 1.213 216 E CA -0.673 55.785 56.400 0.097 0.000 1.357 216 E CB 0.057 29.692 29.700 -0.108 0.000 1.467 216 E HN 0.431 nan 8.360 nan 0.000 0.448 217 I N -0.651 119.962 120.570 0.072 0.000 2.845 217 I HA 0.343 4.514 4.170 0.001 0.000 0.296 217 I C 0.006 176.139 176.117 0.028 0.000 1.216 217 I CA 0.327 61.654 61.300 0.044 0.000 1.438 217 I CB -0.257 37.764 38.000 0.035 0.000 1.342 217 I HN 0.166 nan 8.210 nan 0.000 0.577 218 A N 4.303 127.137 122.820 0.025 0.000 2.569 218 A HA 0.701 5.022 4.320 0.001 0.000 0.292 218 A C -0.665 176.932 177.584 0.022 0.000 1.032 218 A CA -0.349 51.699 52.037 0.017 0.000 0.669 218 A CB 0.336 19.339 19.000 0.005 0.000 1.290 218 A HN 1.602 nan 8.150 nan 0.000 0.422 219 A N 1.135 123.966 122.820 0.019 0.000 2.450 219 A HA 0.720 5.041 4.320 0.001 0.000 0.255 219 A C 0.474 178.069 177.584 0.018 0.000 1.096 219 A CA 0.508 52.558 52.037 0.021 0.000 0.778 219 A CB -0.084 18.927 19.000 0.019 0.000 1.031 219 A HN 1.628 nan 8.150 nan 0.000 0.494 220 R N 2.306 122.819 120.500 0.022 0.000 2.663 220 R HA 0.593 4.934 4.340 0.001 0.000 0.267 220 R C -3.240 173.072 176.300 0.019 0.000 1.038 220 R CA -1.600 54.510 56.100 0.018 0.000 0.886 220 R CB 0.777 31.088 30.300 0.017 0.000 1.249 220 R HN 0.471 nan 8.270 nan 0.000 0.463 221 P HA 0.052 nan 4.420 nan 0.000 0.268 221 P C -0.928 176.377 177.300 0.009 0.000 1.204 221 P CA -0.110 62.998 63.100 0.012 0.000 0.768 221 P CB 0.707 32.412 31.700 0.009 0.000 0.842 222 K N 1.419 121.824 120.400 0.009 0.000 2.382 222 K HA 0.286 4.607 4.320 0.001 0.000 0.275 222 K C -0.198 176.395 176.600 -0.012 0.000 1.009 222 K CA -0.374 55.913 56.287 0.001 0.000 0.970 222 K CB 0.491 32.996 32.500 0.009 0.000 0.934 222 K HN 0.244 nan 8.250 nan 0.000 0.479 223 V N 4.042 123.934 119.914 -0.037 0.000 2.487 223 V HA 0.214 4.335 4.120 0.001 0.000 0.298 223 V C 0.372 176.431 176.094 -0.058 0.000 1.028 223 V CA -0.895 61.380 62.300 -0.040 0.000 0.860 223 V CB 1.252 33.050 31.823 -0.042 0.000 0.991 223 V HN 0.932 nan 8.190 nan 0.000 0.427 224 R N 3.400 123.881 120.500 -0.032 0.000 3.460 224 R HA -0.253 4.088 4.340 0.001 0.000 0.254 224 R C 0.722 177.006 176.300 -0.026 0.000 1.028 224 R CA 1.560 57.646 56.100 -0.023 0.000 0.688 224 R CB -1.852 28.435 30.300 -0.022 0.000 1.062 224 R HN 1.764 nan 8.270 nan 0.000 0.463 225 G N -1.195 107.593 108.800 -0.021 0.000 3.038 225 G HA2 -0.247 3.714 3.960 0.001 0.000 0.197 225 G HA3 -0.247 3.714 3.960 0.001 0.000 0.197 225 G C -0.636 174.261 174.900 -0.004 0.000 1.925 225 G CA -0.083 45.015 45.100 -0.003 0.000 1.405 225 G HN 0.451 nan 8.290 nan 0.000 0.524 226 Q N 0.962 120.728 119.800 -0.056 0.000 2.227 226 Q HA 0.762 5.103 4.340 0.001 0.000 0.245 226 Q C 0.786 176.774 176.000 -0.020 0.000 0.926 226 Q CA -0.027 55.763 55.803 -0.023 0.000 0.895 226 Q CB 1.654 30.359 28.738 -0.055 0.000 1.230 226 Q HN 0.994 nan 8.270 nan 0.000 0.450 227 A N 1.257 124.109 122.820 0.054 0.000 2.308 227 A HA 0.326 4.647 4.320 0.001 0.000 0.217 227 A C 0.925 178.569 177.584 0.099 0.000 1.216 227 A CA 0.450 52.522 52.037 0.057 0.000 0.864 227 A CB -0.030 19.007 19.000 0.062 0.000 0.902 227 A HN 0.688 nan 8.150 nan 0.000 0.499 228 G N -0.636 108.273 108.800 0.182 0.000 2.528 228 G HA2 0.532 4.493 3.960 0.001 0.000 0.289 228 G HA3 0.532 4.493 3.960 0.001 0.000 0.289 228 G C -0.488 174.602 174.900 0.316 0.000 1.192 228 G CA -0.449 44.840 45.100 0.315 0.000 0.921 228 G HN 0.234 nan 8.290 nan 0.000 0.512 229 R N -0.916 119.823 120.500 0.398 0.000 2.725 229 R HA 0.600 4.941 4.340 0.001 0.000 0.277 229 R C -0.762 175.803 176.300 0.442 0.000 0.987 229 R CA -0.550 55.774 56.100 0.373 0.000 0.901 229 R CB 1.971 32.390 30.300 0.199 0.000 1.207 229 R HN 0.470 nan 8.270 nan 0.000 0.463 230 M N 2.860 122.636 119.600 0.294 0.000 2.093 230 M HA 0.442 4.923 4.480 0.001 0.000 0.297 230 M C -1.029 174.965 176.300 -0.509 0.000 0.938 230 M CA -0.838 54.395 55.300 -0.111 0.000 0.920 230 M CB 1.718 34.158 32.600 -0.267 0.000 1.517 230 M HN 0.403 nan 8.290 nan 0.000 0.427 231 N N 2.654 121.125 118.700 -0.382 0.000 2.499 231 N HA 0.340 5.081 4.740 0.001 0.000 0.281 231 N C -1.553 173.390 175.510 -0.945 0.000 1.098 231 N CA 0.092 52.829 53.050 -0.521 0.000 0.979 231 N CB 0.694 39.035 38.487 -0.244 0.000 1.121 231 N HN 0.387 nan 8.380 nan 0.000 0.466 232 Y N 1.528 121.400 120.300 -0.713 0.000 2.330 232 Y HA 0.387 4.939 4.550 0.002 0.000 0.336 232 Y C -0.422 174.799 175.900 -1.132 0.000 1.036 232 Y CA -0.613 56.942 58.100 -0.909 0.000 1.125 232 Y CB 0.796 38.492 38.460 -1.273 0.000 1.194 232 Y HN 0.382 nan 8.280 nan 0.000 0.469 233 Y N 2.506 122.274 120.300 -0.887 0.000 2.499 233 Y HA 0.482 5.033 4.550 0.002 0.000 0.347 233 Y C -0.418 174.870 175.900 -1.019 0.000 0.987 233 Y CA -1.750 55.715 58.100 -1.058 0.000 1.044 233 Y CB 1.594 39.080 38.460 -1.624 0.000 1.245 233 Y HN 0.662 nan 8.280 nan 0.000 0.461 234 W N 0.078 121.111 121.300 -0.444 0.000 3.017 234 W HA 0.832 5.493 4.660 0.002 0.000 0.341 234 W C -1.647 174.946 176.519 0.122 0.000 1.180 234 W CA -1.185 56.102 57.345 -0.096 0.000 1.097 234 W CB 1.579 31.108 29.460 0.115 0.000 1.468 234 W HN 0.598 nan 8.180 nan 0.000 0.584 235 T N 0.683 115.522 114.554 0.476 0.000 2.977 235 T HA 0.417 4.768 4.350 0.001 0.000 0.345 235 T C -1.938 173.048 174.700 0.476 0.000 1.562 235 T CA -0.627 61.644 62.100 0.284 0.000 1.090 235 T CB 1.108 70.066 68.868 0.150 0.000 1.383 235 T HN 0.462 nan 8.240 nan 0.000 0.484 236 L N 4.174 125.652 121.223 0.425 0.000 2.255 236 L HA 0.544 4.885 4.340 0.001 0.000 0.289 236 L C -0.368 176.665 176.870 0.273 0.000 1.046 236 L CA -0.929 54.139 54.840 0.380 0.000 0.816 236 L CB 1.204 43.495 42.059 0.386 0.000 1.197 236 L HN 0.495 nan 8.230 nan 0.000 0.427 237 L N 4.733 126.111 121.223 0.258 0.000 2.283 237 L HA 0.272 4.613 4.340 0.001 0.000 0.287 237 L C 0.141 177.127 176.870 0.193 0.000 1.073 237 L CA -0.024 54.947 54.840 0.219 0.000 0.822 237 L CB 0.250 42.460 42.059 0.251 0.000 1.186 237 L HN 0.452 nan 8.230 nan 0.000 0.436 238 D N 4.116 124.610 120.400 0.156 0.000 2.390 238 D HA -0.013 4.628 4.640 0.001 0.000 0.236 238 D C 0.007 176.372 176.300 0.108 0.000 1.189 238 D CA 0.061 54.136 54.000 0.125 0.000 0.887 238 D CB 0.554 41.415 40.800 0.102 0.000 1.198 238 D HN 0.586 nan 8.370 nan 0.000 0.444 239 Q N -0.578 119.274 119.800 0.085 0.000 2.428 239 Q HA 0.217 4.557 4.340 0.001 0.000 0.276 239 Q C 1.281 177.306 176.000 0.041 0.000 1.059 239 Q CA 0.596 56.435 55.803 0.061 0.000 0.923 239 Q CB 0.369 29.134 28.738 0.044 0.000 1.283 239 Q HN 0.780 nan 8.270 nan 0.000 0.447 240 G N 1.391 110.200 108.800 0.015 0.000 2.216 240 G HA2 -0.309 3.652 3.960 0.001 0.000 0.269 240 G HA3 -0.309 3.652 3.960 0.001 0.000 0.269 240 G C -0.023 174.880 174.900 0.004 0.000 0.981 240 G CA 0.726 45.825 45.100 -0.003 0.000 0.658 240 G HN 0.690 nan 8.290 nan 0.000 0.539 241 D N 0.036 120.454 120.400 0.030 0.000 2.294 241 D HA 0.635 5.276 4.640 0.001 0.000 0.250 241 D C 0.230 176.549 176.300 0.033 0.000 1.058 241 D CA 0.217 54.241 54.000 0.041 0.000 0.950 241 D CB 0.971 41.815 40.800 0.073 0.000 1.158 241 D HN 0.021 nan 8.370 nan 0.000 0.453 242 T N 2.017 116.594 114.554 0.038 0.000 2.807 242 T HA 0.459 4.810 4.350 0.001 0.000 0.279 242 T C -0.219 174.532 174.700 0.085 0.000 0.993 242 T CA -0.579 61.547 62.100 0.044 0.000 0.970 242 T CB 0.828 69.709 68.868 0.023 0.000 0.950 242 T HN 0.326 nan 8.240 nan 0.000 0.441 243 I N 2.626 123.288 120.570 0.152 0.000 2.378 243 I HA 0.465 4.635 4.170 0.001 0.000 0.291 243 I C -0.647 175.578 176.117 0.179 0.000 0.992 243 I CA -0.285 61.081 61.300 0.110 0.000 1.154 243 I CB 1.187 39.275 38.000 0.147 0.000 1.315 243 I HN 0.515 nan 8.210 nan 0.000 0.448 244 T N 7.397 121.965 114.554 0.023 0.000 2.824 244 T HA 0.536 4.887 4.350 0.001 0.000 0.280 244 T C -0.817 173.836 174.700 -0.078 0.000 0.995 244 T CA -0.106 62.050 62.100 0.093 0.000 1.009 244 T CB 0.768 69.665 68.868 0.049 0.000 0.955 244 T HN 0.249 nan 8.240 nan 0.000 0.452 245 F N 2.121 122.093 119.950 0.037 0.000 2.522 245 F HA 0.594 5.122 4.527 0.001 0.000 0.324 245 F C 0.395 176.179 175.800 -0.028 0.000 1.077 245 F CA -0.887 57.086 58.000 -0.046 0.000 0.944 245 F CB 1.863 40.833 39.000 -0.049 0.000 1.175 245 F HN 0.609 nan 8.300 nan 0.000 0.468 246 E N 1.546 121.809 120.200 0.106 0.000 2.422 246 E HA 0.787 5.138 4.350 0.001 0.000 0.289 246 E C -2.081 174.481 176.600 -0.064 0.000 0.985 246 E CA -1.114 55.319 56.400 0.055 0.000 0.812 246 E CB 1.665 31.425 29.700 0.100 0.000 1.226 246 E HN 0.800 nan 8.360 nan 0.000 0.419 247 A N 1.127 123.837 122.820 -0.182 0.000 2.599 247 A HA 0.688 5.008 4.320 0.001 0.000 0.290 247 A C -0.068 177.313 177.584 -0.339 0.000 1.101 247 A CA -0.197 51.560 52.037 -0.466 0.000 0.674 247 A CB 1.639 20.450 19.000 -0.314 0.000 1.277 247 A HN 0.849 nan 8.150 nan 0.000 0.419 248 T N -2.140 112.124 114.554 -0.483 0.000 3.085 248 T HA 0.575 4.926 4.350 0.001 0.000 0.264 248 T C 0.716 175.396 174.700 -0.033 0.000 1.019 248 T CA 0.724 62.810 62.100 -0.023 0.000 0.910 248 T CB -0.094 68.760 68.868 -0.024 0.000 1.059 248 T HN 2.471 nan 8.240 nan 0.000 0.542 249 G N 1.092 109.753 108.800 -0.232 0.000 2.352 249 G HA2 0.292 4.252 3.960 0.001 0.000 0.302 249 G HA3 0.292 4.252 3.960 0.001 0.000 0.302 249 G C -0.815 173.606 174.900 -0.798 0.000 1.370 249 G CA -0.454 44.222 45.100 -0.706 0.000 0.918 249 G HN 0.052 nan 8.290 nan 0.000 0.610 250 N N -2.115 115.577 118.700 -1.680 0.000 2.714 250 N HA -0.184 4.557 4.740 0.001 0.000 0.250 250 N C -0.080 175.122 175.510 -0.514 0.000 1.117 250 N CA 1.450 53.783 53.050 -1.196 0.000 0.719 250 N CB -0.863 37.152 38.487 -0.787 0.000 1.081 250 N HN 1.148 nan 8.380 nan 0.000 0.557 251 L N 1.283 122.306 121.223 -0.333 0.000 2.280 251 L HA 0.460 4.801 4.340 0.001 0.000 0.287 251 L C -0.190 176.593 176.870 -0.145 0.000 1.023 251 L CA -0.553 54.168 54.840 -0.198 0.000 0.819 251 L CB 0.807 42.745 42.059 -0.202 0.000 1.212 251 L HN 0.003 nan 8.230 nan 0.000 0.420 252 I N 6.097 126.594 120.570 -0.121 0.000 2.268 252 I HA 0.314 4.485 4.170 0.001 0.000 0.290 252 I C 0.918 177.034 176.117 -0.001 0.000 1.125 252 I CA -0.286 60.962 61.300 -0.087 0.000 1.236 252 I CB -0.033 37.898 38.000 -0.115 0.000 1.469 252 I HN 0.758 nan 8.210 nan 0.000 0.512 253 A N 8.762 131.502 122.820 -0.132 0.000 2.507 253 A HA 0.373 4.694 4.320 0.001 0.000 0.235 253 A C -2.254 175.363 177.584 0.055 0.000 1.070 253 A CA -0.609 51.324 52.037 -0.173 0.000 0.768 253 A CB -0.501 18.167 19.000 -0.553 0.000 1.011 253 A HN 0.388 nan 8.150 nan 0.000 0.502 254 P HA 0.080 nan 4.420 nan 0.000 0.276 254 P C -0.135 177.347 177.300 0.303 0.000 1.230 254 P CA -0.160 63.019 63.100 0.131 0.000 0.776 254 P CB 0.609 32.256 31.700 -0.089 0.000 0.888 255 W N 4.409 125.722 121.300 0.022 0.000 3.008 255 W HA 0.234 4.895 4.660 0.002 0.000 0.259 255 W C -0.536 175.748 176.519 -0.392 0.000 1.045 255 W CA 0.856 58.181 57.345 -0.033 0.000 1.814 255 W CB -0.450 29.077 29.460 0.111 0.000 1.089 255 W HN 0.229 nan 8.180 nan 0.000 0.606 256 Y N 0.410 120.575 120.300 -0.224 0.000 2.393 256 Y HA 0.613 5.164 4.550 0.001 0.000 0.341 256 Y C 0.431 175.826 175.900 -0.842 0.000 0.988 256 Y CA -0.695 57.022 58.100 -0.639 0.000 1.078 256 Y CB 1.524 39.555 38.460 -0.714 0.000 1.203 256 Y HN -0.054 nan 8.280 nan 0.000 0.453 257 A N 2.573 124.753 122.820 -1.067 0.000 2.387 257 A HA 0.892 5.212 4.320 0.001 0.000 0.303 257 A C -1.856 175.040 177.584 -1.147 0.000 1.145 257 A CA -0.687 50.738 52.037 -1.019 0.000 0.801 257 A CB 0.888 19.329 19.000 -0.932 0.000 1.342 257 A HN 0.570 nan 8.150 nan 0.000 0.440 258 F N 0.110 119.877 119.950 -0.306 0.000 2.482 258 F HA 0.619 5.146 4.527 0.001 0.000 0.331 258 F C 0.649 176.444 175.800 -0.010 0.000 1.115 258 F CA -0.456 57.360 58.000 -0.307 0.000 0.955 258 F CB 2.160 40.758 39.000 -0.670 0.000 1.136 258 F HN 0.618 nan 8.300 nan 0.000 0.452 259 A N 4.924 127.898 122.820 0.255 0.000 2.260 259 A HA 0.766 5.087 4.320 0.001 0.000 0.312 259 A C -0.926 176.755 177.584 0.162 0.000 1.321 259 A CA -0.445 51.726 52.037 0.224 0.000 0.928 259 A CB -0.158 18.905 19.000 0.105 0.000 1.158 259 A HN 0.676 nan 8.150 nan 0.000 0.542 260 L N 0.073 121.427 121.223 0.219 0.000 2.283 260 L HA 0.689 5.029 4.340 0.001 0.000 0.259 260 L C -0.462 176.503 176.870 0.158 0.000 1.027 260 L CA -1.090 53.906 54.840 0.260 0.000 0.828 260 L CB 1.345 43.691 42.059 0.478 0.000 1.380 260 L HN 0.492 nan 8.230 nan 0.000 0.425 261 N N 0.110 118.872 118.700 0.103 0.000 2.617 261 N HA 0.348 5.088 4.740 0.001 0.000 0.263 261 N C -1.312 174.194 175.510 -0.006 0.000 1.074 261 N CA -0.654 52.423 53.050 0.045 0.000 0.841 261 N CB 1.147 39.647 38.487 0.022 0.000 1.221 261 N HN 0.531 nan 8.380 nan 0.000 0.529 262 K N 0.674 121.082 120.400 0.013 0.000 2.276 262 K HA 0.199 4.520 4.320 0.001 0.000 0.283 262 K C 0.914 177.502 176.600 -0.021 0.000 1.044 262 K CA -0.262 56.013 56.287 -0.019 0.000 0.944 262 K CB 1.623 34.135 32.500 0.021 0.000 1.012 262 K HN 0.561 nan 8.250 nan 0.000 0.472 263 G N 1.388 110.158 108.800 -0.049 0.000 2.662 263 G HA2 0.014 3.975 3.960 0.001 0.000 0.207 263 G HA3 0.014 3.975 3.960 0.001 0.000 0.207 263 G C 0.391 175.278 174.900 -0.021 0.000 1.154 263 G CA 0.279 45.358 45.100 -0.035 0.000 0.837 263 G HN 0.539 nan 8.290 nan 0.000 0.580 264 S N -0.434 115.248 115.700 -0.029 0.000 3.642 264 S HA 0.539 5.010 4.470 0.001 0.000 0.312 264 S C -2.115 172.478 174.600 -0.012 0.000 1.117 264 S CA -0.295 57.896 58.200 -0.014 0.000 1.104 264 S CB 1.753 64.943 63.200 -0.016 0.000 1.397 264 S HN 0.506 nan 8.310 nan 0.000 0.756 265 D N 0.439 120.836 120.400 -0.005 0.000 2.931 265 D HA 0.544 5.185 4.640 0.001 0.000 0.215 265 D C -0.157 176.145 176.300 0.003 0.000 1.297 265 D CA -0.535 53.466 54.000 0.003 0.000 0.892 265 D CB 0.873 41.677 40.800 0.007 0.000 1.642 265 D HN 0.414 nan 8.370 nan 0.000 0.560 266 S N 1.820 117.531 115.700 0.017 0.000 4.089 266 S HA 0.942 5.413 4.470 0.001 0.000 0.191 266 S C 0.742 175.344 174.600 0.003 0.000 0.964 266 S CA 0.066 58.273 58.200 0.012 0.000 1.612 266 S CB 0.613 63.841 63.200 0.047 0.000 0.736 266 S HN 1.004 nan 8.310 nan 0.000 0.773 267 G N -0.211 108.601 108.800 0.020 0.000 2.650 267 G HA2 0.607 4.568 3.960 0.001 0.000 0.310 267 G HA3 0.607 4.568 3.960 0.001 0.000 0.310 267 G C -1.939 172.968 174.900 0.012 0.000 1.270 267 G CA -0.900 44.193 45.100 -0.012 0.000 0.810 267 G HN 0.626 nan 8.290 nan 0.000 0.493 268 I N 1.705 122.251 120.570 -0.039 0.000 2.390 268 I HA 0.304 4.475 4.170 0.001 0.000 0.283 268 I C -0.483 175.605 176.117 -0.048 0.000 1.016 268 I CA -0.619 60.654 61.300 -0.045 0.000 1.151 268 I CB 1.518 39.452 38.000 -0.110 0.000 1.293 268 I HN 0.129 nan 8.210 nan 0.000 0.458 269 I N 4.956 125.539 120.570 0.022 0.000 2.471 269 I HA 0.074 4.245 4.170 0.001 0.000 0.286 269 I C 0.835 176.925 176.117 -0.045 0.000 1.079 269 I CA 0.353 61.633 61.300 -0.034 0.000 1.398 269 I CB 1.253 39.272 38.000 0.030 0.000 1.403 269 I HN 0.501 nan 8.210 nan 0.000 0.530 270 T N 4.767 119.274 114.554 -0.078 0.000 2.893 270 T HA 0.604 4.955 4.350 0.001 0.000 0.324 270 T C -0.336 174.336 174.700 -0.047 0.000 1.082 270 T CA -0.430 61.631 62.100 -0.064 0.000 0.983 270 T CB 0.209 69.039 68.868 -0.063 0.000 1.005 270 T HN 0.760 nan 8.240 nan 0.000 0.475 271 S N 2.478 118.157 115.700 -0.036 0.000 2.565 271 S HA 0.435 4.906 4.470 0.001 0.000 0.269 271 S C -0.799 173.790 174.600 -0.017 0.000 1.153 271 S CA -0.864 57.330 58.200 -0.010 0.000 0.835 271 S CB 1.527 64.727 63.200 -0.001 0.000 1.122 271 S HN 0.479 nan 8.310 nan 0.000 0.462 272 D N 1.261 121.658 120.400 -0.005 0.000 2.358 272 D HA 0.475 5.116 4.640 0.001 0.000 0.224 272 D C 0.673 176.965 176.300 -0.013 0.000 1.123 272 D CA 0.149 54.139 54.000 -0.016 0.000 0.833 272 D CB 0.450 41.244 40.800 -0.010 0.000 0.946 272 D HN 0.822 nan 8.370 nan 0.000 0.505 273 A N 1.356 124.172 122.820 -0.006 0.000 2.371 273 A HA 0.449 4.770 4.320 0.001 0.000 0.257 273 A C -2.166 175.408 177.584 -0.017 0.000 1.089 273 A CA -1.165 50.874 52.037 0.003 0.000 0.794 273 A CB 0.206 19.213 19.000 0.013 0.000 1.029 273 A HN -0.037 nan 8.150 nan 0.000 0.488 274 P HA 0.233 nan 4.420 nan 0.000 0.269 274 P C -0.850 176.365 177.300 -0.142 0.000 1.209 274 P CA -0.002 63.046 63.100 -0.086 0.000 0.776 274 P CB 0.629 32.324 31.700 -0.009 0.000 0.876 275 V N 4.580 124.325 119.914 -0.282 0.000 2.394 275 V HA 0.324 4.445 4.120 0.001 0.000 0.282 275 V C 0.221 176.059 176.094 -0.426 0.000 1.031 275 V CA -0.227 61.934 62.300 -0.231 0.000 0.881 275 V CB 0.597 32.314 31.823 -0.177 0.000 0.982 275 V HN 0.607 nan 8.190 nan 0.000 0.451 276 H N 2.790 121.862 119.070 0.004 0.000 2.908 276 H HA 0.331 4.888 4.556 0.001 0.000 0.350 276 H C 0.149 175.481 175.328 0.008 0.000 1.217 276 H CA -0.826 55.224 56.048 0.005 0.000 1.168 276 H CB 1.733 31.502 29.762 0.011 0.000 1.891 276 H HN 0.486 nan 8.280 nan 0.000 0.566 277 N N 0.594 119.390 118.700 0.160 0.000 2.485 277 N HA -0.014 4.727 4.740 0.001 0.000 0.199 277 N C 0.058 175.612 175.510 0.072 0.000 1.236 277 N CA -0.044 53.057 53.050 0.084 0.000 0.852 277 N CB -0.411 38.113 38.487 0.062 0.000 1.018 277 N HN 0.400 nan 8.380 nan 0.000 0.457 278 c N -1.842 116.813 118.600 0.091 0.000 2.633 278 c HA 0.543 5.114 4.570 0.001 0.000 0.345 278 c C 0.790 174.915 174.090 0.058 0.000 1.384 278 c CA -1.242 55.126 56.329 0.065 0.000 2.418 278 c CB 0.243 42.795 42.510 0.070 0.000 2.425 278 c HN 0.386 nan 8.230 nan 0.000 0.705 279 D N -1.745 118.681 120.400 0.045 0.000 2.654 279 D HA 0.747 5.388 4.640 0.001 0.000 0.255 279 D C -0.735 175.585 176.300 0.033 0.000 1.101 279 D CA 0.049 54.073 54.000 0.040 0.000 1.116 279 D CB 2.185 43.002 40.800 0.028 0.000 1.348 279 D HN 1.082 nan 8.370 nan 0.000 0.609 280 T N -0.618 113.949 114.554 0.023 0.000 3.013 280 T HA 0.194 4.545 4.350 0.001 0.000 0.359 280 T C -0.806 173.889 174.700 -0.007 0.000 1.845 280 T CA -0.500 61.604 62.100 0.007 0.000 1.075 280 T CB 1.051 69.920 68.868 0.001 0.000 1.727 280 T HN 0.288 nan 8.240 nan 0.000 0.503 281 K N 0.789 121.179 120.400 -0.016 0.000 2.334 281 K HA 0.412 4.733 4.320 0.001 0.000 0.195 281 K C 0.345 176.918 176.600 -0.046 0.000 1.045 281 K CA 0.415 56.687 56.287 -0.025 0.000 1.004 281 K CB 0.503 32.990 32.500 -0.021 0.000 0.837 281 K HN 0.556 nan 8.250 nan 0.000 0.510 282 c N 1.018 119.587 118.600 -0.051 0.000 2.397 282 c HA 0.576 5.147 4.570 0.001 0.000 0.325 282 c C -1.564 172.464 174.090 -0.103 0.000 1.201 282 c CA -0.646 55.637 56.329 -0.076 0.000 1.377 282 c CB 0.543 43.024 42.510 -0.049 0.000 2.038 282 c HN 0.359 nan 8.230 nan 0.000 0.457 283 Q N 3.238 122.928 119.800 -0.184 0.000 2.342 283 Q HA 0.821 5.162 4.340 0.001 0.000 0.267 283 Q C -0.162 175.675 176.000 -0.272 0.000 1.038 283 Q CA 0.006 55.663 55.803 -0.243 0.000 0.832 283 Q CB 2.026 30.507 28.738 -0.428 0.000 1.323 283 Q HN 0.943 nan 8.270 nan 0.000 0.448 284 T N -0.203 114.203 114.554 -0.247 0.000 2.865 284 T HA 0.593 4.943 4.350 0.001 0.000 0.294 284 T C -2.199 172.306 174.700 -0.326 0.000 1.119 284 T CA -1.914 59.993 62.100 -0.322 0.000 1.007 284 T CB 1.368 70.079 68.868 -0.261 0.000 1.225 284 T HN 0.415 nan 8.240 nan 0.000 0.515 285 P HA -0.012 nan 4.420 nan 0.000 0.216 285 P C 1.060 178.316 177.300 -0.073 0.000 1.150 285 P CA 1.323 64.245 63.100 -0.296 0.000 0.837 285 P CB -0.101 31.338 31.700 -0.435 0.000 0.786 286 H N -2.080 116.869 119.070 -0.201 0.000 2.482 286 H HA 0.268 4.825 4.556 0.001 0.000 0.286 286 H C 1.146 176.144 175.328 -0.549 0.000 1.017 286 H CA 0.149 55.998 56.048 -0.333 0.000 1.322 286 H CB 0.241 29.779 29.762 -0.373 0.000 1.426 286 H HN 0.177 nan 8.280 nan 0.000 0.546 287 G N -0.518 108.092 108.800 -0.317 0.000 2.324 287 G HA2 0.382 4.343 3.960 0.001 0.000 0.293 287 G HA3 0.382 4.343 3.960 0.001 0.000 0.293 287 G C -1.574 173.282 174.900 -0.074 0.000 1.297 287 G CA -0.474 44.520 45.100 -0.176 0.000 0.853 287 G HN 0.299 nan 8.290 nan 0.000 0.535 288 A N -0.398 122.434 122.820 0.021 0.000 2.425 288 A HA 0.661 4.982 4.320 0.001 0.000 0.249 288 A C 0.042 177.667 177.584 0.069 0.000 1.084 288 A CA 0.006 52.056 52.037 0.022 0.000 0.781 288 A CB 0.188 19.211 19.000 0.038 0.000 1.019 288 A HN 0.712 nan 8.150 nan 0.000 0.490 289 I N 1.283 121.876 120.570 0.038 0.000 2.693 289 I HA 0.274 4.445 4.170 0.001 0.000 0.303 289 I C 0.135 176.274 176.117 0.037 0.000 1.025 289 I CA -0.901 60.436 61.300 0.062 0.000 1.086 289 I CB 1.810 39.843 38.000 0.055 0.000 1.268 289 I HN 0.772 nan 8.210 nan 0.000 0.440 290 N N 1.323 120.048 118.700 0.041 0.000 2.529 290 N HA 0.191 4.932 4.740 0.001 0.000 0.278 290 N C -0.021 175.495 175.510 0.010 0.000 1.146 290 N CA 0.278 53.342 53.050 0.023 0.000 0.980 290 N CB 0.848 39.349 38.487 0.025 0.000 1.124 290 N HN 0.393 nan 8.380 nan 0.000 0.458 291 S N 0.672 116.370 115.700 -0.004 0.000 2.537 291 S HA 0.114 4.585 4.470 0.001 0.000 0.246 291 S C 0.800 175.384 174.600 -0.026 0.000 1.036 291 S CA -0.385 57.804 58.200 -0.018 0.000 1.041 291 S CB 0.167 63.353 63.200 -0.022 0.000 0.799 291 S HN 0.608 nan 8.310 nan 0.000 0.456 292 T N 1.893 116.436 114.554 -0.019 0.000 3.004 292 T HA 0.282 4.633 4.350 0.001 0.000 0.243 292 T C 0.694 175.372 174.700 -0.038 0.000 1.020 292 T CA 0.384 62.470 62.100 -0.024 0.000 1.145 292 T CB 0.029 68.891 68.868 -0.010 0.000 0.876 292 T HN 0.275 nan 8.240 nan 0.000 0.449 293 L N 2.835 124.040 121.223 -0.030 0.000 2.436 293 L HA 0.229 4.570 4.340 0.001 0.000 0.265 293 L C -1.108 175.681 176.870 -0.135 0.000 1.168 293 L CA -1.718 53.097 54.840 -0.042 0.000 0.815 293 L CB 0.367 42.436 42.059 0.016 0.000 1.109 293 L HN 0.027 nan 8.230 nan 0.000 0.462 294 P HA -0.036 nan 4.420 nan 0.000 0.233 294 P C -0.347 176.323 177.300 -1.049 0.000 1.167 294 P CA 1.065 63.755 63.100 -0.683 0.000 0.770 294 P CB 0.195 31.381 31.700 -0.858 0.000 0.837 295 F N -0.608 119.341 119.950 -0.001 0.000 2.626 295 F HA 0.574 5.101 4.527 0.001 0.000 0.311 295 F C 0.162 175.965 175.800 0.005 0.000 1.088 295 F CA -0.980 57.016 58.000 -0.007 0.000 0.949 295 F CB 1.714 40.694 39.000 -0.033 0.000 1.322 295 F HN -0.289 nan 8.300 nan 0.000 0.461 296 Q N 1.908 121.829 119.800 0.203 0.000 2.456 296 Q HA 0.379 4.720 4.340 0.001 0.000 0.284 296 Q C -1.689 174.392 176.000 0.135 0.000 1.061 296 Q CA -0.668 55.230 55.803 0.159 0.000 0.799 296 Q CB 2.363 31.197 28.738 0.160 0.000 1.445 296 Q HN 0.848 nan 8.270 nan 0.000 0.411 297 N N 1.247 120.039 118.700 0.154 0.000 2.232 297 N HA 0.069 4.810 4.740 0.001 0.000 0.240 297 N C 0.364 176.068 175.510 0.324 0.000 1.307 297 N CA 0.166 53.308 53.050 0.154 0.000 0.859 297 N CB 0.138 38.628 38.487 0.004 0.000 1.260 297 N HN 0.242 nan 8.380 nan 0.000 0.501 298 V N -0.288 119.810 119.914 0.307 0.000 2.591 298 V HA 0.043 4.164 4.120 0.001 0.000 0.249 298 V C 0.183 176.406 176.094 0.214 0.000 1.053 298 V CA 1.431 63.899 62.300 0.279 0.000 1.068 298 V CB -0.903 31.082 31.823 0.271 0.000 0.689 298 V HN 0.634 nan 8.190 nan 0.000 0.462 299 H N -2.378 116.709 119.070 0.029 0.000 3.136 299 H HA 0.210 4.767 4.556 0.001 0.000 0.313 299 H C -2.568 172.381 175.328 -0.631 0.000 1.103 299 H CA -0.910 54.959 56.048 -0.298 0.000 1.437 299 H CB 2.188 31.742 29.762 -0.347 0.000 2.063 299 H HN -0.183 nan 8.280 nan 0.000 0.495 300 P HA -0.080 nan 4.420 nan 0.000 0.218 300 P C -0.081 177.060 177.300 -0.264 0.000 1.149 300 P CA 0.936 63.470 63.100 -0.944 0.000 0.817 300 P CB 0.342 31.604 31.700 -0.730 0.000 0.785 301 I N 0.622 121.188 120.570 -0.006 0.000 2.301 301 I HA 0.204 4.375 4.170 0.001 0.000 0.292 301 I C 0.673 176.623 176.117 -0.278 0.000 1.046 301 I CA -0.092 61.118 61.300 -0.150 0.000 1.282 301 I CB -0.138 37.755 38.000 -0.179 0.000 1.409 301 I HN -0.026 nan 8.210 nan 0.000 0.484 302 T N 4.680 119.119 114.554 -0.193 0.000 2.896 302 T HA 0.812 5.162 4.350 0.001 0.000 0.297 302 T C -0.537 174.058 174.700 -0.176 0.000 1.108 302 T CA -0.764 61.219 62.100 -0.195 0.000 1.004 302 T CB 2.316 71.113 68.868 -0.118 0.000 1.159 302 T HN 0.257 nan 8.240 nan 0.000 0.499 303 I N 1.324 121.767 120.570 -0.211 0.000 2.466 303 I HA 0.684 4.855 4.170 0.001 0.000 0.289 303 I C 0.787 176.803 176.117 -0.168 0.000 1.026 303 I CA -0.353 60.829 61.300 -0.197 0.000 1.078 303 I CB 1.318 39.147 38.000 -0.286 0.000 1.249 303 I HN 1.330 nan 8.210 nan 0.000 0.429 304 G N 5.146 113.882 108.800 -0.108 0.000 2.342 304 G HA2 -0.110 3.851 3.960 0.001 0.000 0.220 304 G HA3 -0.110 3.851 3.960 0.001 0.000 0.220 304 G C -1.030 173.836 174.900 -0.058 0.000 1.243 304 G CA -0.835 44.217 45.100 -0.079 0.000 1.083 304 G HN 0.586 nan 8.290 nan 0.000 0.500 305 E N 0.111 120.283 120.200 -0.047 0.000 2.044 305 E HA 0.522 4.873 4.350 0.001 0.000 0.282 305 E C -0.101 176.475 176.600 -0.040 0.000 1.031 305 E CA -0.243 56.134 56.400 -0.039 0.000 0.824 305 E CB 0.632 30.312 29.700 -0.034 0.000 1.076 305 E HN 0.661 nan 8.360 nan 0.000 0.395 306 c N 3.800 122.378 118.600 -0.036 0.000 2.630 306 c HA 0.580 5.151 4.570 0.001 0.000 0.346 306 c C -2.210 171.865 174.090 -0.025 0.000 1.245 306 c CA -1.718 54.595 56.329 -0.027 0.000 1.804 306 c CB 1.046 43.544 42.510 -0.020 0.000 2.279 306 c HN 0.584 nan 8.230 nan 0.000 0.498 307 P HA 0.209 nan 4.420 nan 0.000 0.285 307 P C -0.830 176.485 177.300 0.025 0.000 1.259 307 P CA -0.270 62.806 63.100 -0.039 0.000 0.794 307 P CB 0.392 32.082 31.700 -0.016 0.000 0.940 308 K N 2.746 123.144 120.400 -0.003 0.000 2.466 308 K HA -0.059 4.262 4.320 0.001 0.000 0.278 308 K C -0.030 176.701 176.600 0.218 0.000 1.048 308 K CA 0.342 56.700 56.287 0.118 0.000 1.088 308 K CB -0.384 32.201 32.500 0.142 0.000 0.884 308 K HN 0.495 nan 8.250 nan 0.000 0.478 309 Y N 3.459 123.817 120.300 0.097 0.000 2.526 309 Y HA 0.156 4.707 4.550 0.001 0.000 0.330 309 Y C 0.069 176.025 175.900 0.094 0.000 1.156 309 Y CA -0.313 57.842 58.100 0.090 0.000 1.419 309 Y CB 0.516 39.009 38.460 0.055 0.000 1.250 309 Y HN 0.307 nan 8.280 nan 0.000 0.540 310 V N 3.109 122.554 119.914 -0.783 0.000 3.078 310 V HA 0.494 4.615 4.120 0.001 0.000 0.311 310 V C -0.115 175.526 176.094 -0.755 0.000 1.138 310 V CA -1.366 60.568 62.300 -0.610 0.000 1.007 310 V CB 2.130 33.774 31.823 -0.299 0.000 1.045 310 V HN 0.597 nan 8.190 nan 0.000 0.432 311 K N 0.784 120.928 120.400 -0.428 0.000 2.525 311 K HA 0.276 4.597 4.320 0.001 0.000 0.192 311 K C 0.865 177.360 176.600 -0.175 0.000 1.029 311 K CA 0.356 56.492 56.287 -0.252 0.000 1.029 311 K CB -0.299 32.129 32.500 -0.121 0.000 0.814 311 K HN 0.743 nan 8.250 nan 0.000 0.503 312 S N -0.066 115.516 115.700 -0.198 0.000 2.576 312 S HA 0.031 4.502 4.470 0.001 0.000 0.272 312 S C 1.342 175.886 174.600 -0.094 0.000 1.352 312 S CA 0.385 58.501 58.200 -0.141 0.000 1.021 312 S CB 1.026 64.124 63.200 -0.170 0.000 0.887 312 S HN 0.543 nan 8.310 nan 0.000 0.542 313 T N -1.751 112.765 114.554 -0.063 0.000 2.955 313 T HA 0.302 4.653 4.350 0.001 0.000 0.251 313 T C 0.127 174.811 174.700 -0.027 0.000 1.002 313 T CA -0.227 61.853 62.100 -0.033 0.000 0.970 313 T CB 0.020 68.874 68.868 -0.023 0.000 1.091 313 T HN 0.486 nan 8.240 nan 0.000 0.495 314 K N 1.004 121.379 120.400 -0.041 0.000 2.601 314 K HA 0.540 4.861 4.320 0.001 0.000 0.249 314 K C -1.841 174.729 176.600 -0.049 0.000 0.966 314 K CA -0.739 55.529 56.287 -0.033 0.000 0.827 314 K CB 1.462 33.946 32.500 -0.027 0.000 1.178 314 K HN 0.197 nan 8.250 nan 0.000 0.437 315 L N 5.050 126.252 121.223 -0.035 0.000 2.529 315 L HA 0.395 4.735 4.340 0.001 0.000 0.246 315 L C -0.477 176.392 176.870 -0.002 0.000 1.394 315 L CA -0.556 54.258 54.840 -0.044 0.000 0.906 315 L CB 1.182 43.198 42.059 -0.072 0.000 1.170 315 L HN 0.486 nan 8.230 nan 0.000 0.501 316 R N 2.295 122.792 120.500 -0.004 0.000 2.346 316 R HA 0.563 4.904 4.340 0.001 0.000 0.311 316 R C -0.638 175.668 176.300 0.011 0.000 0.983 316 R CA -0.381 55.725 56.100 0.010 0.000 0.880 316 R CB 1.595 31.899 30.300 0.007 0.000 1.100 316 R HN 0.356 nan 8.270 nan 0.000 0.453 317 M N 3.780 123.394 119.600 0.024 0.000 2.238 317 M HA 0.423 4.904 4.480 0.001 0.000 0.350 317 M C -0.744 175.573 176.300 0.028 0.000 1.138 317 M CA -0.509 54.806 55.300 0.025 0.000 1.040 317 M CB 1.651 34.272 32.600 0.035 0.000 1.639 317 M HN 0.805 nan 8.290 nan 0.000 0.451 318 A N 2.838 125.672 122.820 0.022 0.000 2.388 318 A HA 0.484 4.805 4.320 0.001 0.000 0.257 318 A C 0.706 178.314 177.584 0.040 0.000 1.095 318 A CA 0.064 52.119 52.037 0.030 0.000 0.791 318 A CB 0.126 19.136 19.000 0.016 0.000 1.029 318 A HN 0.979 nan 8.150 nan 0.000 0.489 319 T N -0.316 114.277 114.554 0.065 0.000 3.010 319 T HA 0.387 4.738 4.350 0.001 0.000 0.252 319 T C 0.996 175.754 174.700 0.096 0.000 0.963 319 T CA 0.636 62.776 62.100 0.066 0.000 0.952 319 T CB -0.394 68.513 68.868 0.065 0.000 1.182 319 T HN 1.051 nan 8.240 nan 0.000 0.495 320 G N 1.927 110.823 108.800 0.160 0.000 2.568 320 G HA2 0.691 4.651 3.960 0.001 0.000 0.293 320 G HA3 0.691 4.651 3.960 0.001 0.000 0.293 320 G C -0.396 174.561 174.900 0.094 0.000 1.347 320 G CA -1.146 44.082 45.100 0.215 0.000 1.039 320 G HN 0.627 nan 8.290 nan 0.000 0.523 321 L N -2.204 119.067 121.223 0.080 0.000 2.416 321 L HA 0.693 5.034 4.340 0.001 0.000 0.263 321 L C 0.387 177.241 176.870 -0.026 0.000 1.065 321 L CA -1.374 53.463 54.840 -0.005 0.000 0.798 321 L CB 0.723 42.751 42.059 -0.051 0.000 1.267 321 L HN 0.368 nan 8.230 nan 0.000 0.467 322 R N 0.700 121.159 120.500 -0.069 0.000 2.638 322 R HA 0.025 4.365 4.340 0.001 0.000 0.268 322 R C -0.482 175.808 176.300 -0.016 0.000 1.006 322 R CA -0.173 55.898 56.100 -0.049 0.000 1.088 322 R CB -0.221 30.042 30.300 -0.062 0.000 0.950 322 R HN 0.517 nan 8.270 nan 0.000 0.419 323 N N 2.779 121.470 118.700 -0.015 0.000 2.457 323 N HA 0.229 4.970 4.740 0.001 0.000 0.250 323 N C -1.130 174.385 175.510 0.008 0.000 0.982 323 N CA -0.355 52.686 53.050 -0.016 0.000 0.941 323 N CB 0.616 39.069 38.487 -0.056 0.000 1.120 323 N HN 0.476 nan 8.380 nan 0.000 0.505 324 I N 4.840 125.438 120.570 0.048 0.000 2.782 324 I HA 0.295 4.466 4.170 0.001 0.000 0.279 324 I C -1.787 174.332 176.117 0.002 0.000 1.247 324 I CA -1.386 59.941 61.300 0.045 0.000 1.062 324 I CB 1.093 39.161 38.000 0.113 0.000 1.421 324 I HN 0.372 nan 8.210 nan 0.000 0.558 325 P HA 0.140 nan 4.420 nan 0.000 0.285 325 P C 0.063 177.334 177.300 -0.048 0.000 1.372 325 P CA -0.057 63.008 63.100 -0.058 0.000 0.764 325 P CB 0.192 31.856 31.700 -0.060 0.000 1.744 326 S N -1.456 114.219 115.700 -0.042 0.000 3.098 326 S HA -0.141 4.330 4.470 0.001 0.000 0.805 326 S C -0.363 174.213 174.600 -0.040 0.000 0.883 326 S CA -0.125 58.055 58.200 -0.034 0.000 1.384 326 S CB -1.352 61.832 63.200 -0.026 0.000 1.040 326 S HN 0.370 nan 8.310 nan 0.000 0.525 327 I N 0.000 120.548 120.570 -0.036 0.000 2.984 327 I HA 0.000 4.171 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 37.980 38.000 -0.034 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494