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 2wrg_1_J DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcKKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTASSWSYIV ETSNSENGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETKG VTAAcSYAGA SSFYRNLLWL DATA SEQUENCE TKKGSSYPKL SKSYVNNKGK EVLVLWGVHH PPTGTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR DQAGRMNYYW TLLEPGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNRGS GSGIITSDAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVRSTK LRMATGLRNI PSRQ 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 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 T N -0.369 114.185 114.554 -0.001 0.000 3.435 6 T HA 0.568 4.922 4.350 0.007 0.000 0.344 6 T C -1.972 172.728 174.700 -0.000 0.000 1.211 6 T CA -0.545 61.555 62.100 -0.000 0.000 1.104 6 T CB 0.567 69.434 68.868 -0.002 0.000 1.196 6 T HN 0.492 nan 8.240 nan 0.000 0.471 7 I N 4.445 125.016 120.570 0.001 0.000 2.441 7 I HA 0.761 4.935 4.170 0.007 0.000 0.295 7 I C -0.718 175.401 176.117 0.003 0.000 0.994 7 I CA -0.508 60.794 61.300 0.002 0.000 1.144 7 I CB 0.932 38.935 38.000 0.005 0.000 1.314 7 I HN 0.852 nan 8.210 nan 0.000 0.445 8 C N 6.940 126.242 119.300 0.002 0.000 2.561 8 C HA 0.604 5.068 4.460 0.007 0.000 0.319 8 C C -0.248 174.747 174.990 0.009 0.000 1.198 8 C CA -0.684 58.336 59.018 0.002 0.000 1.665 8 C CB 1.201 28.936 27.740 -0.008 0.000 2.258 8 C HN 0.513 nan 8.230 nan 0.000 0.493 9 I N 2.173 122.754 120.570 0.018 0.000 2.488 9 I HA 0.787 4.962 4.170 0.007 0.000 0.299 9 I C 0.782 176.922 176.117 0.039 0.000 0.984 9 I CA 0.867 62.188 61.300 0.035 0.000 1.250 9 I CB 1.167 39.195 38.000 0.047 0.000 1.389 9 I HN 0.949 nan 8.210 nan 0.000 0.488 10 G N 3.872 112.706 108.800 0.057 0.000 2.506 10 G HA2 0.553 4.517 3.960 0.007 0.000 0.292 10 G HA3 0.553 4.517 3.960 0.007 0.000 0.292 10 G C -1.998 172.963 174.900 0.101 0.000 1.425 10 G CA -0.670 44.443 45.100 0.021 0.000 0.788 10 G HN 0.483 nan 8.290 nan 0.000 0.490 11 Y N -1.610 118.713 120.300 0.039 0.000 2.570 11 Y HA 0.801 5.355 4.550 0.007 0.000 0.345 11 Y C 0.081 176.034 175.900 0.089 0.000 1.014 11 Y CA -1.557 56.584 58.100 0.068 0.000 1.063 11 Y CB 1.044 39.541 38.460 0.061 0.000 1.272 11 Y HN 0.809 nan 8.280 nan 0.000 0.477 12 H N 1.172 120.355 119.070 0.190 0.000 2.790 12 H HA 0.598 5.158 4.556 0.007 0.000 0.358 12 H C -0.876 174.533 175.328 0.134 0.000 1.103 12 H CA 0.519 56.639 56.048 0.120 0.000 1.426 12 H CB 0.626 30.474 29.762 0.143 0.000 1.424 12 H HN 1.016 nan 8.280 nan 0.000 0.599 13 A N 4.079 126.535 122.820 -0.606 0.000 2.566 13 A HA 0.604 4.928 4.320 0.007 0.000 0.292 13 A C -1.047 176.164 177.584 -0.620 0.000 1.112 13 A CA -0.319 51.461 52.037 -0.428 0.000 0.707 13 A CB 1.574 20.453 19.000 -0.201 0.000 1.302 13 A HN 1.042 nan 8.150 nan 0.000 0.409 14 N N -0.931 117.585 118.700 -0.307 0.000 3.449 14 N HA 0.164 4.908 4.740 0.007 0.000 0.312 14 N C -0.644 174.804 175.510 -0.103 0.000 1.557 14 N CA -0.129 52.804 53.050 -0.195 0.000 0.864 14 N CB 0.009 38.426 38.487 -0.117 0.000 1.799 14 N HN 0.405 nan 8.380 nan 0.000 0.554 15 N N -1.063 117.597 118.700 -0.067 0.000 2.370 15 N HA 0.032 4.776 4.740 0.007 0.000 0.198 15 N C -0.225 175.257 175.510 -0.047 0.000 1.156 15 N CA -0.163 52.858 53.050 -0.047 0.000 0.839 15 N CB -0.247 38.222 38.487 -0.030 0.000 0.989 15 N HN 0.502 nan 8.380 nan 0.000 0.468 16 S N 0.613 116.274 115.700 -0.066 0.000 2.572 16 S HA 0.182 4.656 4.470 0.007 0.000 0.279 16 S C 0.984 175.557 174.600 -0.045 0.000 1.341 16 S CA 0.124 58.284 58.200 -0.066 0.000 1.043 16 S CB 0.455 63.587 63.200 -0.114 0.000 0.887 16 S HN 0.512 nan 8.310 nan 0.000 0.516 17 T N 0.086 114.620 114.554 -0.033 0.000 3.170 17 T HA 0.257 4.611 4.350 0.007 0.000 0.288 17 T C -0.448 174.243 174.700 -0.015 0.000 0.992 17 T CA -0.589 61.498 62.100 -0.022 0.000 0.909 17 T CB -0.204 68.654 68.868 -0.017 0.000 1.133 17 T HN 0.488 nan 8.240 nan 0.000 0.530 18 D N 4.041 124.430 120.400 -0.017 0.000 2.525 18 D HA 0.264 4.908 4.640 0.007 0.000 0.235 18 D C 0.512 176.811 176.300 -0.003 0.000 1.137 18 D CA 0.961 54.957 54.000 -0.007 0.000 0.868 18 D CB 1.025 41.823 40.800 -0.003 0.000 1.180 18 D HN 0.599 nan 8.370 nan 0.000 0.465 19 T N -1.745 112.810 114.554 0.001 0.000 2.893 19 T HA 0.656 5.011 4.350 0.007 0.000 0.293 19 T C -0.177 174.525 174.700 0.004 0.000 1.027 19 T CA -0.974 61.127 62.100 0.001 0.000 0.988 19 T CB 1.374 70.240 68.868 -0.002 0.000 1.043 19 T HN 0.200 nan 8.240 nan 0.000 0.461 20 V N -1.045 118.872 119.914 0.004 0.000 3.001 20 V HA 0.734 4.858 4.120 0.007 0.000 0.314 20 V C -1.179 174.914 176.094 -0.001 0.000 1.099 20 V CA -1.064 61.239 62.300 0.004 0.000 0.989 20 V CB 2.101 33.930 31.823 0.010 0.000 1.040 20 V HN 0.903 nan 8.190 nan 0.000 0.434 21 D N 2.333 122.729 120.400 -0.006 0.000 2.177 21 D HA 0.562 5.206 4.640 0.007 0.000 0.247 21 D C 0.265 176.559 176.300 -0.010 0.000 1.063 21 D CA 0.181 54.175 54.000 -0.010 0.000 0.867 21 D CB 2.138 42.928 40.800 -0.016 0.000 1.168 21 D HN 1.030 nan 8.370 nan 0.000 0.445 22 T N -2.059 112.489 114.554 -0.010 0.000 2.937 22 T HA 0.229 4.584 4.350 0.007 0.000 0.283 22 T C 1.087 175.779 174.700 -0.013 0.000 1.012 22 T CA -0.732 61.362 62.100 -0.010 0.000 0.997 22 T CB 1.425 70.288 68.868 -0.009 0.000 1.136 22 T HN 0.036 nan 8.240 nan 0.000 0.551 23 V N 0.856 120.763 119.914 -0.013 0.000 2.548 23 V HA 0.080 4.204 4.120 0.007 0.000 0.249 23 V C 2.018 178.104 176.094 -0.013 0.000 1.055 23 V CA 1.489 63.781 62.300 -0.014 0.000 1.065 23 V CB -0.933 30.882 31.823 -0.013 0.000 0.681 23 V HN 0.799 nan 8.190 nan 0.000 0.462 24 L N -0.524 120.692 121.223 -0.011 0.000 2.375 24 L HA 0.297 4.641 4.340 0.007 0.000 0.215 24 L C 0.998 177.862 176.870 -0.010 0.000 1.108 24 L CA 0.528 55.362 54.840 -0.010 0.000 0.830 24 L CB 0.111 42.164 42.059 -0.010 0.000 0.959 24 L HN 0.387 nan 8.230 nan 0.000 0.457 25 E N 0.444 120.638 120.200 -0.010 0.000 2.290 25 E HA 0.280 4.634 4.350 0.007 0.000 0.274 25 E C -1.020 175.575 176.600 -0.009 0.000 0.889 25 E CA -0.598 55.797 56.400 -0.009 0.000 0.760 25 E CB 1.808 31.503 29.700 -0.008 0.000 1.206 25 E HN -0.056 nan 8.360 nan 0.000 0.419 26 K N 2.310 122.705 120.400 -0.009 0.000 2.118 26 K HA 0.220 4.544 4.320 0.007 0.000 0.264 26 K C -0.210 176.385 176.600 -0.008 0.000 1.000 26 K CA -0.532 55.749 56.287 -0.010 0.000 0.929 26 K CB 0.543 33.036 32.500 -0.011 0.000 1.021 26 K HN 0.545 nan 8.250 nan 0.000 0.463 27 N N 1.167 119.863 118.700 -0.008 0.000 2.608 27 N HA -0.163 4.581 4.740 0.007 0.000 0.273 27 N C -1.661 173.847 175.510 -0.004 0.000 1.133 27 N CA 0.267 53.314 53.050 -0.006 0.000 0.726 27 N CB -0.477 38.006 38.487 -0.006 0.000 0.890 27 N HN 0.214 nan 8.380 nan 0.000 0.548 28 V N 2.413 122.326 119.914 -0.002 0.000 2.384 28 V HA 0.295 4.419 4.120 0.007 0.000 0.287 28 V C 0.745 176.840 176.094 0.002 0.000 1.020 28 V CA -0.582 61.718 62.300 -0.000 0.000 0.850 28 V CB 1.904 33.727 31.823 -0.001 0.000 0.987 28 V HN 0.354 nan 8.190 nan 0.000 0.436 29 T N 5.486 120.041 114.554 0.002 0.000 2.814 29 T HA 0.435 4.790 4.350 0.007 0.000 0.297 29 T C -0.048 174.656 174.700 0.006 0.000 0.956 29 T CA -0.074 62.026 62.100 0.000 0.000 1.123 29 T CB 0.880 69.746 68.868 -0.004 0.000 0.902 29 T HN 0.703 nan 8.240 nan 0.000 0.528 30 V N 1.002 120.919 119.914 0.006 0.000 2.914 30 V HA 0.628 4.752 4.120 0.007 0.000 0.314 30 V C 1.257 177.350 176.094 -0.002 0.000 1.084 30 V CA -0.606 61.707 62.300 0.021 0.000 0.963 30 V CB 1.342 33.187 31.823 0.037 0.000 1.025 30 V HN 0.849 nan 8.190 nan 0.000 0.432 31 T N -0.692 113.874 114.554 0.020 0.000 2.915 31 T HA 0.063 4.417 4.350 0.007 0.000 0.269 31 T C 0.520 174.941 174.700 -0.465 0.000 1.071 31 T CA 1.602 63.624 62.100 -0.130 0.000 1.132 31 T CB -0.568 68.346 68.868 0.076 0.000 0.878 31 T HN 0.943 nan 8.240 nan 0.000 0.479 32 H N -0.105 119.003 119.070 0.062 0.000 3.037 32 H HA 0.686 5.246 4.556 0.007 0.000 0.355 32 H C -0.806 174.540 175.328 0.029 0.000 1.263 32 H CA -0.498 55.575 56.048 0.042 0.000 1.129 32 H CB 2.064 31.846 29.762 0.033 0.000 1.861 32 H HN 0.384 nan 8.280 nan 0.000 0.546 33 S N -0.008 115.779 115.700 0.146 0.000 2.587 33 S HA 0.683 5.157 4.470 0.007 0.000 0.269 33 S C -1.177 173.464 174.600 0.068 0.000 1.154 33 S CA -0.534 57.717 58.200 0.086 0.000 0.824 33 S CB 1.075 64.308 63.200 0.055 0.000 1.118 33 S HN 0.972 nan 8.310 nan 0.000 0.462 34 V N -0.757 119.188 119.914 0.052 0.000 2.914 34 V HA 0.685 4.809 4.120 0.007 0.000 0.314 34 V C -0.514 175.606 176.094 0.043 0.000 1.084 34 V CA -0.890 61.436 62.300 0.043 0.000 0.963 34 V CB 1.661 33.506 31.823 0.036 0.000 1.025 34 V HN 1.093 nan 8.190 nan 0.000 0.432 35 N N 1.915 120.640 118.700 0.041 0.000 2.479 35 N HA 0.489 5.233 4.740 0.007 0.000 0.285 35 N C 0.101 175.647 175.510 0.061 0.000 1.075 35 N CA -0.725 52.354 53.050 0.048 0.000 0.967 35 N CB 1.591 40.102 38.487 0.041 0.000 1.137 35 N HN 0.831 nan 8.380 nan 0.000 0.472 36 L N 2.562 123.840 121.223 0.092 0.000 2.664 36 L HA 0.238 4.583 4.340 0.007 0.000 0.233 36 L C -0.186 176.799 176.870 0.193 0.000 1.113 36 L CA -0.040 54.884 54.840 0.139 0.000 0.896 36 L CB 0.335 42.527 42.059 0.220 0.000 1.163 36 L HN 0.498 nan 8.230 nan 0.000 0.497 37 L N 0.762 122.075 121.223 0.151 0.000 2.287 37 L HA 0.394 4.738 4.340 0.007 0.000 0.287 37 L C -0.116 176.816 176.870 0.103 0.000 1.022 37 L CA -0.312 54.621 54.840 0.155 0.000 0.814 37 L CB 1.287 43.409 42.059 0.104 0.000 1.217 37 L HN -0.122 nan 8.230 nan 0.000 0.420 38 E N 2.532 122.796 120.200 0.107 0.000 2.180 38 E HA 0.232 4.586 4.350 0.007 0.000 0.283 38 E C -0.647 176.013 176.600 0.099 0.000 1.061 38 E CA 0.128 56.580 56.400 0.087 0.000 0.861 38 E CB 0.583 30.332 29.700 0.081 0.000 1.056 38 E HN 0.625 nan 8.360 nan 0.000 0.407 39 D N 1.473 121.921 120.400 0.080 0.000 2.650 39 D HA 0.163 4.807 4.640 0.007 0.000 0.265 39 D C -0.826 175.514 176.300 0.067 0.000 1.339 39 D CA -0.482 53.569 54.000 0.085 0.000 0.816 39 D CB 0.178 41.016 40.800 0.064 0.000 1.091 39 D HN 0.076 nan 8.370 nan 0.000 0.483 40 S N -0.063 115.674 115.700 0.063 0.000 2.557 40 S HA 0.539 5.014 4.470 0.007 0.000 0.291 40 S C -0.810 173.830 174.600 0.067 0.000 1.116 40 S CA -0.901 57.308 58.200 0.014 0.000 0.992 40 S CB 1.180 64.374 63.200 -0.009 0.000 1.028 40 S HN 0.560 nan 8.310 nan 0.000 0.484 41 H N 0.870 119.966 119.070 0.045 0.000 2.713 41 H HA 0.644 5.205 4.556 0.007 0.000 0.340 41 H C -0.058 175.287 175.328 0.028 0.000 1.271 41 H CA -0.954 55.121 56.048 0.045 0.000 1.306 41 H CB 0.593 30.398 29.762 0.071 0.000 1.839 41 H HN 0.474 nan 8.280 nan 0.000 0.627 45 K N 0.583 121.072 120.400 0.149 0.000 2.426 45 K HA 0.661 4.985 4.320 0.007 0.000 0.251 45 K C -0.546 176.129 176.600 0.126 0.000 0.941 45 K CA -0.674 55.717 56.287 0.173 0.000 0.808 45 K CB 2.674 35.300 32.500 0.209 0.000 1.265 45 K HN -0.027 nan 8.250 nan 0.000 0.432 46 L N 2.866 124.160 121.223 0.118 0.000 2.325 46 L HA 0.250 4.594 4.340 0.007 0.000 0.284 46 L C -0.268 176.684 176.870 0.135 0.000 1.089 46 L CA -0.584 54.321 54.840 0.108 0.000 0.836 46 L CB 0.044 42.152 42.059 0.082 0.000 1.184 46 L HN 0.661 nan 8.230 nan 0.000 0.444 47 c N 2.820 121.507 118.600 0.146 0.000 2.424 47 c HA 0.398 4.972 4.570 0.007 0.000 0.403 47 c C 1.236 175.424 174.090 0.164 0.000 1.344 47 c CA -0.853 55.555 56.329 0.131 0.000 1.972 47 c CB 1.809 44.373 42.510 0.091 0.000 2.093 47 c HN 0.765 nan 8.230 nan 0.000 0.530 48 K N 0.368 120.838 120.400 0.116 0.000 2.948 48 K HA 0.074 4.398 4.320 0.007 0.000 0.323 48 K C 0.569 177.251 176.600 0.137 0.000 1.015 48 K CA -0.326 56.031 56.287 0.117 0.000 1.117 48 K CB -0.114 32.426 32.500 0.067 0.000 1.264 48 K HN 0.347 nan 8.250 nan 0.000 0.486 49 K N 1.029 121.456 120.400 0.045 0.000 3.785 49 K HA -0.274 4.051 4.320 0.007 0.000 0.265 49 K C 0.744 177.361 176.600 0.029 0.000 0.768 49 K CA 1.210 57.514 56.287 0.029 0.000 0.544 49 K CB -1.854 30.661 32.500 0.025 0.000 1.799 49 K HN 0.934 nan 8.250 nan 0.000 0.448 50 G N -0.892 107.927 108.800 0.032 0.000 2.396 50 G HA2 -0.327 3.637 3.960 0.007 0.000 0.242 50 G HA3 -0.327 3.637 3.960 0.007 0.000 0.242 50 G C 0.475 175.393 174.900 0.030 0.000 1.069 50 G CA 0.355 45.471 45.100 0.027 0.000 0.633 50 G HN 0.420 nan 8.290 nan 0.000 0.517 51 I N 1.689 122.281 120.570 0.037 0.000 2.566 51 I HA 0.643 4.817 4.170 0.007 0.000 0.303 51 I C 0.851 176.993 176.117 0.041 0.000 0.983 51 I CA -0.501 60.819 61.300 0.033 0.000 1.235 51 I CB 1.783 39.798 38.000 0.025 0.000 1.386 51 I HN 0.346 nan 8.210 nan 0.000 0.494 52 A N 6.104 128.930 122.820 0.011 0.000 2.279 52 A HA 0.707 5.031 4.320 0.007 0.000 0.303 52 A C -2.475 175.025 177.584 -0.140 0.000 1.108 52 A CA -1.593 50.418 52.037 -0.043 0.000 0.830 52 A CB 0.230 19.200 19.000 -0.051 0.000 1.106 52 A HN 0.430 nan 8.150 nan 0.000 0.493 53 P HA 0.233 nan 4.420 nan 0.000 0.274 53 P C -0.631 176.389 177.300 -0.466 0.000 1.231 53 P CA -0.316 62.358 63.100 -0.710 0.000 0.790 53 P CB 0.662 31.683 31.700 -1.132 0.000 0.951 54 L N 2.826 123.700 121.223 -0.582 0.000 2.360 54 L HA 0.131 4.476 4.340 0.007 0.000 0.276 54 L C 0.171 176.644 176.870 -0.661 0.000 1.121 54 L CA 0.611 54.999 54.840 -0.753 0.000 0.845 54 L CB -0.148 41.006 42.059 -1.509 0.000 1.143 54 L HN 0.279 nan 8.230 nan 0.000 0.452 55 Q N 5.353 124.842 119.800 -0.519 0.000 2.245 55 Q HA 0.361 4.705 4.340 0.007 0.000 0.256 55 Q C -0.008 175.718 176.000 -0.457 0.000 0.942 55 Q CA -0.565 54.986 55.803 -0.420 0.000 0.896 55 Q CB 2.227 30.791 28.738 -0.290 0.000 1.272 55 Q HN 0.772 nan 8.270 nan 0.000 0.442 56 L N 0.923 121.909 121.223 -0.394 0.000 2.858 56 L HA 0.220 4.564 4.340 0.007 0.000 0.251 56 L C 1.090 177.837 176.870 -0.206 0.000 1.149 56 L CA 0.306 54.927 54.840 -0.366 0.000 0.955 56 L CB 0.175 41.997 42.059 -0.395 0.000 1.289 56 L HN 1.053 nan 8.230 nan 0.000 0.542 57 G N 2.350 111.045 108.800 -0.175 0.000 2.574 57 G HA2 -0.405 3.560 3.960 0.007 0.000 0.301 57 G HA3 -0.405 3.560 3.960 0.007 0.000 0.301 57 G C 0.964 175.812 174.900 -0.086 0.000 1.166 57 G CA 0.601 45.633 45.100 -0.114 0.000 0.971 57 G HN 0.334 nan 8.290 nan 0.000 0.542 58 K N 0.975 121.341 120.400 -0.056 0.000 2.404 58 K HA 0.269 4.593 4.320 0.007 0.000 0.194 58 K C 0.660 177.245 176.600 -0.025 0.000 1.023 58 K CA 0.887 57.154 56.287 -0.035 0.000 1.094 58 K CB -0.354 32.136 32.500 -0.017 0.000 0.841 58 K HN 0.532 nan 8.250 nan 0.000 0.523 59 c N 2.884 121.465 118.600 -0.032 0.000 2.365 59 c HA 0.399 4.973 4.570 0.007 0.000 0.349 59 c C 0.274 174.345 174.090 -0.032 0.000 1.191 59 c CA -1.006 55.318 56.329 -0.007 0.000 2.114 59 c CB 0.877 43.409 42.510 0.037 0.000 2.367 59 c HN 0.651 nan 8.230 nan 0.000 0.530 60 N N 0.897 119.597 118.700 0.001 0.000 2.518 60 N HA 0.379 5.123 4.740 0.007 0.000 0.284 60 N C 0.800 176.343 175.510 0.056 0.000 1.230 60 N CA -0.895 52.153 53.050 -0.003 0.000 0.941 60 N CB 0.263 38.764 38.487 0.024 0.000 1.219 60 N HN 0.443 nan 8.380 nan 0.000 0.560 61 I N -0.633 119.971 120.570 0.057 0.000 2.236 61 I HA -0.325 3.849 4.170 0.007 0.000 0.249 61 I C 2.065 178.293 176.117 0.186 0.000 1.102 61 I CA 2.003 63.399 61.300 0.161 0.000 1.365 61 I CB -1.831 36.195 38.000 0.044 0.000 1.051 61 I HN 0.749 nan 8.210 nan 0.000 0.420 62 A N 1.136 123.997 122.820 0.068 0.000 1.873 62 A HA -0.041 4.283 4.320 0.007 0.000 0.215 62 A C 2.556 180.115 177.584 -0.040 0.000 1.186 62 A CA 1.773 53.749 52.037 -0.101 0.000 0.616 62 A CB -1.346 17.413 19.000 -0.401 0.000 0.823 62 A HN 0.423 nan 8.150 nan 0.000 0.442 63 G N -1.536 107.267 108.800 0.005 0.000 2.422 63 G HA2 -0.277 3.687 3.960 0.007 0.000 0.218 63 G HA3 -0.277 3.687 3.960 0.007 0.000 0.218 63 G C 1.408 176.355 174.900 0.078 0.000 1.146 63 G CA 1.165 46.287 45.100 0.036 0.000 0.769 63 G HN 0.756 nan 8.290 nan 0.000 0.547 64 W N 0.951 122.205 121.300 -0.075 0.000 2.418 64 W HA 0.157 4.821 4.660 0.006 0.000 0.292 64 W C 2.069 178.573 176.519 -0.024 0.000 1.213 64 W CA 0.719 58.020 57.345 -0.074 0.000 1.283 64 W CB -0.284 29.087 29.460 -0.148 0.000 1.119 64 W HN 0.094 nan 8.180 nan 0.000 0.542 65 L N 0.289 121.265 121.223 -0.412 0.000 2.027 65 L HA -0.188 4.157 4.340 0.007 0.000 0.206 65 L C 2.537 179.292 176.870 -0.192 0.000 1.074 65 L CA 1.301 55.816 54.840 -0.542 0.000 0.745 65 L CB -0.899 40.957 42.059 -0.339 0.000 0.898 65 L HN 0.034 nan 8.230 nan 0.000 0.433 66 L N -0.454 120.638 121.223 -0.217 0.000 2.217 66 L HA -0.017 4.328 4.340 0.007 0.000 0.211 66 L C 1.183 177.930 176.870 -0.205 0.000 1.107 66 L CA 0.772 55.395 54.840 -0.362 0.000 0.783 66 L CB -0.584 40.993 42.059 -0.804 0.000 0.919 66 L HN 0.558 nan 8.230 nan 0.000 0.442 67 G N 1.046 109.792 108.800 -0.090 0.000 2.255 67 G HA2 -0.258 3.706 3.960 0.007 0.000 0.239 67 G HA3 -0.258 3.706 3.960 0.007 0.000 0.239 67 G C 0.070 175.029 174.900 0.098 0.000 1.083 67 G CA -0.084 45.001 45.100 -0.024 0.000 0.826 67 G HN 0.387 nan 8.290 nan 0.000 0.493 68 N N 0.384 119.177 118.700 0.155 0.000 2.293 68 N HA 0.057 4.801 4.740 0.007 0.000 0.253 68 N C -0.729 174.817 175.510 0.059 0.000 1.248 68 N CA -0.312 52.828 53.050 0.151 0.000 0.845 68 N CB 0.929 39.493 38.487 0.128 0.000 1.073 68 N HN 0.085 nan 8.380 nan 0.000 0.464 69 P HA -0.048 nan 4.420 nan 0.000 0.231 69 P C 0.268 177.644 177.300 0.127 0.000 1.158 69 P CA 0.984 64.110 63.100 0.044 0.000 0.763 69 P CB 0.262 32.025 31.700 0.105 0.000 0.805 70 E N -1.771 118.493 120.200 0.107 0.000 2.474 70 E HA 0.053 4.407 4.350 0.007 0.000 0.194 70 E C 0.186 176.832 176.600 0.077 0.000 1.041 70 E CA 0.332 56.797 56.400 0.108 0.000 0.874 70 E CB -0.120 29.626 29.700 0.076 0.000 0.914 70 E HN 0.273 nan 8.360 nan 0.000 0.498 71 c N 1.980 120.620 118.600 0.067 0.000 2.361 71 c HA 0.293 4.867 4.570 0.007 0.000 0.336 71 c C 1.064 175.184 174.090 0.050 0.000 1.406 71 c CA -0.846 55.523 56.329 0.067 0.000 1.763 71 c CB -1.018 41.558 42.510 0.110 0.000 2.761 71 c HN 0.139 nan 8.230 nan 0.000 0.566 72 D N 1.058 121.477 120.400 0.033 0.000 2.333 72 D HA 0.009 4.654 4.640 0.007 0.000 0.208 72 D C 2.050 178.356 176.300 0.010 0.000 0.984 72 D CA 0.631 54.631 54.000 -0.001 0.000 0.873 72 D CB 0.243 41.032 40.800 -0.019 0.000 0.935 72 D HN 0.594 nan 8.370 nan 0.000 0.521 73 L N -0.990 120.247 121.223 0.022 0.000 2.145 73 L HA 0.153 4.498 4.340 0.007 0.000 0.201 73 L C 1.944 178.821 176.870 0.010 0.000 1.075 73 L CA 0.425 55.273 54.840 0.012 0.000 0.773 73 L CB -1.243 40.819 42.059 0.006 0.000 0.936 73 L HN -0.132 nan 8.230 nan 0.000 0.451 74 L N -0.424 120.804 121.223 0.008 0.000 2.786 74 L HA 0.126 4.470 4.340 0.007 0.000 0.250 74 L C 1.359 178.275 176.870 0.077 0.000 1.151 74 L CA 0.337 55.170 54.840 -0.012 0.000 0.910 74 L CB -0.902 41.102 42.059 -0.091 0.000 1.082 74 L HN 0.206 nan 8.230 nan 0.000 0.433 75 L N 2.246 123.528 121.223 0.099 0.000 3.566 75 L HA 0.048 4.392 4.340 0.007 0.000 0.256 75 L C 0.292 177.246 176.870 0.139 0.000 1.404 75 L CA 0.258 55.182 54.840 0.141 0.000 1.080 75 L CB -1.053 41.033 42.059 0.045 0.000 1.522 75 L HN 0.593 nan 8.230 nan 0.000 0.430 76 T N -2.204 112.429 114.554 0.131 0.000 3.066 76 T HA 0.782 5.136 4.350 0.007 0.000 0.318 76 T C -0.512 174.244 174.700 0.093 0.000 0.979 76 T CA -0.483 61.675 62.100 0.097 0.000 1.025 76 T CB 1.871 70.757 68.868 0.030 0.000 1.002 76 T HN 0.168 nan 8.240 nan 0.000 0.453 77 A N 1.949 124.893 122.820 0.208 0.000 2.586 77 A HA 0.914 5.238 4.320 0.007 0.000 0.290 77 A C 0.413 178.214 177.584 0.362 0.000 1.086 77 A CA -0.221 51.970 52.037 0.257 0.000 0.665 77 A CB 1.023 20.204 19.000 0.302 0.000 1.279 77 A HN 1.716 nan 8.150 nan 0.000 0.423 78 S N -1.233 114.685 115.700 0.362 0.000 2.364 78 S HA 0.520 4.994 4.470 0.007 0.000 0.274 78 S C -0.023 174.686 174.600 0.182 0.000 1.016 78 S CA 1.017 59.388 58.200 0.285 0.000 1.332 78 S CB 0.010 63.310 63.200 0.168 0.000 1.056 78 S HN 2.468 nan 8.310 nan 0.000 0.525 79 S N 0.084 115.865 115.700 0.136 0.000 2.639 79 S HA 0.513 4.987 4.470 0.007 0.000 0.319 79 S C -2.123 172.482 174.600 0.008 0.000 0.991 79 S CA -0.405 57.730 58.200 -0.109 0.000 0.858 79 S CB 0.013 63.172 63.200 -0.067 0.000 1.068 79 S HN 0.975 nan 8.310 nan 0.000 0.458 80 W N 2.960 124.194 121.300 -0.110 0.000 3.033 80 W HA 0.693 5.356 4.660 0.006 0.000 0.336 80 W C 0.505 176.958 176.519 -0.110 0.000 1.173 80 W CA -0.343 56.906 57.345 -0.160 0.000 1.185 80 W CB 0.653 29.950 29.460 -0.272 0.000 1.425 80 W HN 0.573 nan 8.180 nan 0.000 0.536 81 S N 0.133 115.918 115.700 0.142 0.000 2.486 81 S HA 0.285 4.759 4.470 0.007 0.000 0.220 81 S C -0.109 174.690 174.600 0.332 0.000 1.011 81 S CA 0.854 59.154 58.200 0.166 0.000 0.921 81 S CB -0.605 62.716 63.200 0.201 0.000 0.785 81 S HN 0.935 nan 8.310 nan 0.000 0.517 82 Y N -1.696 118.705 120.300 0.168 0.000 2.741 82 Y HA 0.698 5.253 4.550 0.008 0.000 0.339 82 Y C -1.648 174.236 175.900 -0.027 0.000 1.226 82 Y CA -1.842 56.311 58.100 0.089 0.000 1.072 82 Y CB 0.463 38.917 38.460 -0.010 0.000 1.331 82 Y HN -0.034 nan 8.280 nan 0.000 0.453 83 I N 2.307 122.830 120.570 -0.078 0.000 2.460 83 I HA 0.603 4.778 4.170 0.007 0.000 0.298 83 I C -0.882 175.093 176.117 -0.236 0.000 0.989 83 I CA -1.377 59.701 61.300 -0.370 0.000 1.173 83 I CB 1.933 39.689 38.000 -0.407 0.000 1.338 83 I HN 0.466 nan 8.210 nan 0.000 0.456 84 V N 5.259 124.968 119.914 -0.341 0.000 2.459 84 V HA 0.389 4.513 4.120 0.007 0.000 0.295 84 V C -0.213 175.742 176.094 -0.230 0.000 1.029 84 V CA -0.587 61.586 62.300 -0.212 0.000 0.874 84 V CB 1.667 33.369 31.823 -0.201 0.000 0.985 84 V HN 0.707 nan 8.190 nan 0.000 0.438 85 E N 1.759 121.859 120.200 -0.166 0.000 2.263 85 E HA 0.724 5.078 4.350 0.007 0.000 0.264 85 E C -0.556 175.978 176.600 -0.110 0.000 0.923 85 E CA -0.570 55.741 56.400 -0.148 0.000 0.802 85 E CB 2.490 32.112 29.700 -0.129 0.000 1.228 85 E HN 0.856 nan 8.360 nan 0.000 0.417 86 T N -2.376 112.122 114.554 -0.094 0.000 2.888 86 T HA 0.244 4.598 4.350 0.007 0.000 0.288 86 T C 0.877 175.546 174.700 -0.051 0.000 1.063 86 T CA -0.695 61.363 62.100 -0.070 0.000 1.010 86 T CB 1.370 70.196 68.868 -0.070 0.000 1.214 86 T HN 0.255 nan 8.240 nan 0.000 0.533 87 S N 0.816 116.494 115.700 -0.037 0.000 2.419 87 S HA -0.065 4.409 4.470 0.007 0.000 0.235 87 S C 0.948 175.534 174.600 -0.024 0.000 1.019 87 S CA 0.717 58.902 58.200 -0.025 0.000 0.982 87 S CB -0.477 62.714 63.200 -0.016 0.000 0.789 87 S HN 0.727 nan 8.310 nan 0.000 0.490 88 N N 1.555 120.237 118.700 -0.030 0.000 3.170 88 N HA 0.258 5.003 4.740 0.007 0.000 0.305 88 N C -0.930 174.560 175.510 -0.032 0.000 1.499 88 N CA 0.098 53.132 53.050 -0.026 0.000 1.110 88 N CB 1.023 39.495 38.487 -0.025 0.000 1.390 88 N HN 0.033 nan 8.380 nan 0.000 0.508 89 S N 0.800 116.481 115.700 -0.031 0.000 2.300 89 S HA 0.104 4.579 4.470 0.007 0.000 0.172 89 S C 0.788 175.378 174.600 -0.017 0.000 1.484 89 S CA -0.550 57.628 58.200 -0.036 0.000 1.265 89 S CB 0.100 63.265 63.200 -0.057 0.000 1.313 89 S HN 0.345 nan 8.310 nan 0.000 0.387 90 E N 0.286 120.482 120.200 -0.007 0.000 2.511 90 E HA 0.125 4.479 4.350 0.007 0.000 0.209 90 E C -0.384 176.224 176.600 0.012 0.000 0.986 90 E CA -0.291 56.112 56.400 0.004 0.000 0.974 90 E CB -0.048 29.655 29.700 0.005 0.000 1.030 90 E HN 0.514 nan 8.360 nan 0.000 0.490 91 N N 1.683 120.391 118.700 0.014 0.000 2.406 91 N HA 0.196 4.940 4.740 0.007 0.000 0.265 91 N C -0.026 175.505 175.510 0.034 0.000 1.203 91 N CA 0.198 53.265 53.050 0.028 0.000 0.945 91 N CB 1.140 39.647 38.487 0.032 0.000 1.165 91 N HN 0.225 nan 8.380 nan 0.000 0.485 92 G N 1.196 110.018 108.800 0.036 0.000 3.385 92 G HA2 0.024 3.988 3.960 0.007 0.000 0.179 92 G HA3 0.024 3.988 3.960 0.007 0.000 0.179 92 G C -0.435 174.487 174.900 0.036 0.000 1.433 92 G CA -0.092 45.016 45.100 0.015 0.000 1.086 92 G HN 0.299 nan 8.290 nan 0.000 0.763 93 T N 1.688 116.243 114.554 0.002 0.000 2.848 93 T HA 0.294 4.648 4.350 0.007 0.000 0.283 93 T C 1.491 176.297 174.700 0.177 0.000 0.919 93 T CA 0.268 62.409 62.100 0.068 0.000 1.071 93 T CB -0.149 68.759 68.868 0.067 0.000 0.912 93 T HN 0.615 nan 8.240 nan 0.000 0.570 94 c N 2.849 121.595 118.600 0.243 0.000 2.505 94 c HA 0.234 4.809 4.570 0.007 0.000 0.279 94 c C 1.236 175.427 174.090 0.169 0.000 1.316 94 c CA -0.669 55.740 56.329 0.133 0.000 1.720 94 c CB -1.221 41.303 42.510 0.023 0.000 2.050 94 c HN 0.709 nan 8.230 nan 0.000 0.493 95 Y N 5.138 125.545 120.300 0.178 0.000 2.436 95 Y HA 0.378 4.932 4.550 0.007 0.000 0.336 95 Y C -1.946 174.099 175.900 0.242 0.000 1.049 95 Y CA -2.418 55.808 58.100 0.210 0.000 1.294 95 Y CB 0.504 39.119 38.460 0.258 0.000 1.179 95 Y HN 0.235 nan 8.280 nan 0.000 0.520 96 P HA 0.298 nan 4.420 nan 0.000 0.268 96 P C -0.215 177.200 177.300 0.191 0.000 1.205 96 P CA 0.387 63.543 63.100 0.093 0.000 0.771 96 P CB 1.228 32.907 31.700 -0.035 0.000 0.858 97 G N 1.515 110.410 108.800 0.157 0.000 2.320 97 G HA2 0.216 4.180 3.960 0.007 0.000 0.297 97 G HA3 0.216 4.180 3.960 0.007 0.000 0.297 97 G C -2.179 172.770 174.900 0.082 0.000 1.344 97 G CA -0.692 44.458 45.100 0.083 0.000 0.851 97 G HN 0.371 nan 8.290 nan 0.000 0.567 98 D N -0.225 120.172 120.400 -0.005 0.000 2.217 98 D HA 0.521 5.165 4.640 0.007 0.000 0.243 98 D C -0.875 175.431 176.300 0.010 0.000 1.054 98 D CA -0.013 54.006 54.000 0.032 0.000 0.838 98 D CB 1.671 42.481 40.800 0.017 0.000 1.162 98 D HN 0.300 nan 8.370 nan 0.000 0.472 99 F N 3.068 123.003 119.950 -0.026 0.000 2.390 99 F HA 0.307 4.838 4.527 0.007 0.000 0.361 99 F C -0.134 175.670 175.800 0.006 0.000 1.124 99 F CA -1.029 56.944 58.000 -0.044 0.000 1.149 99 F CB 0.338 39.191 39.000 -0.245 0.000 1.160 99 F HN 0.171 nan 8.300 nan 0.000 0.501 100 I N 6.188 126.871 120.570 0.188 0.000 2.556 100 I HA -0.017 4.157 4.170 0.007 0.000 0.284 100 I C 0.364 176.808 176.117 0.544 0.000 1.114 100 I CA 0.145 61.583 61.300 0.230 0.000 1.418 100 I CB 0.124 38.138 38.000 0.025 0.000 1.394 100 I HN 0.594 nan 8.210 nan 0.000 0.552 101 D N 4.330 124.992 120.400 0.436 0.000 2.708 101 D HA -0.303 4.341 4.640 0.007 0.000 0.236 101 D C 0.855 177.498 176.300 0.573 0.000 1.146 101 D CA 0.625 54.920 54.000 0.493 0.000 0.662 101 D CB -0.961 40.155 40.800 0.526 0.000 1.059 101 D HN 0.651 nan 8.370 nan 0.000 0.428 102 Y N 0.811 121.247 120.300 0.226 0.000 2.200 102 Y HA -0.137 4.417 4.550 0.008 0.000 0.290 102 Y C 1.987 177.798 175.900 -0.147 0.000 1.137 102 Y CA 2.160 60.189 58.100 -0.118 0.000 1.163 102 Y CB 0.032 38.334 38.460 -0.265 0.000 0.988 102 Y HN -0.008 nan 8.280 nan 0.000 0.518 103 E N 0.194 120.295 120.200 -0.166 0.000 2.153 103 E HA -0.154 4.200 4.350 0.007 0.000 0.194 103 E C 2.097 178.603 176.600 -0.156 0.000 0.988 103 E CA 1.320 57.559 56.400 -0.268 0.000 0.811 103 E CB -0.141 29.488 29.700 -0.119 0.000 0.746 103 E HN 0.460 nan 8.360 nan 0.000 0.466 104 E N 0.174 120.379 120.200 0.008 0.000 2.047 104 E HA -0.148 4.206 4.350 0.007 0.000 0.191 104 E C 2.090 178.678 176.600 -0.020 0.000 0.987 104 E CA 0.581 57.035 56.400 0.091 0.000 0.799 104 E CB -0.290 29.586 29.700 0.294 0.000 0.752 104 E HN 0.181 nan 8.360 nan 0.000 0.449 105 L N 1.692 122.801 121.223 -0.189 0.000 2.012 105 L HA -0.181 4.163 4.340 0.007 0.000 0.210 105 L C 2.273 178.917 176.870 -0.377 0.000 1.073 105 L CA 1.728 56.197 54.840 -0.618 0.000 0.748 105 L CB -0.351 41.040 42.059 -1.113 0.000 0.891 105 L HN -0.033 nan 8.230 nan 0.000 0.431 106 R N -0.671 119.595 120.500 -0.390 0.000 2.105 106 R HA -0.222 4.123 4.340 0.007 0.000 0.239 106 R C 2.181 178.365 176.300 -0.195 0.000 1.135 106 R CA 1.474 57.369 56.100 -0.341 0.000 0.967 106 R CB -0.393 29.594 30.300 -0.522 0.000 0.861 106 R HN 0.415 nan 8.270 nan 0.000 0.442 107 E N 0.906 121.012 120.200 -0.156 0.000 2.072 107 E HA -0.166 4.188 4.350 0.007 0.000 0.191 107 E C 1.964 178.545 176.600 -0.031 0.000 0.985 107 E CA 1.393 57.749 56.400 -0.074 0.000 0.801 107 E CB 0.068 29.743 29.700 -0.041 0.000 0.750 107 E HN 0.236 nan 8.360 nan 0.000 0.452 108 Q N -0.481 119.299 119.800 -0.033 0.000 2.079 108 Q HA -0.101 4.243 4.340 0.007 0.000 0.200 108 Q C 1.641 177.656 176.000 0.024 0.000 0.974 108 Q CA 0.847 56.657 55.803 0.011 0.000 0.840 108 Q CB -0.115 28.635 28.738 0.019 0.000 0.898 108 Q HN 0.294 nan 8.270 nan 0.000 0.430 109 L N 1.522 122.754 121.223 0.015 0.000 2.599 109 L HA -0.009 4.335 4.340 0.007 0.000 0.230 109 L C 2.233 179.239 176.870 0.228 0.000 1.141 109 L CA 0.945 55.859 54.840 0.124 0.000 0.877 109 L CB -1.009 41.136 42.059 0.144 0.000 1.009 109 L HN 0.176 nan 8.230 nan 0.000 0.447 110 S N -1.873 113.900 115.700 0.122 0.000 2.419 110 S HA -0.030 4.445 4.470 0.007 0.000 0.233 110 S C 0.927 175.678 174.600 0.252 0.000 1.016 110 S CA 0.526 58.815 58.200 0.149 0.000 0.974 110 S CB -0.331 62.902 63.200 0.056 0.000 0.786 110 S HN 0.472 nan 8.310 nan 0.000 0.492 111 S N -0.815 114.952 115.700 0.112 0.000 2.546 111 S HA 0.798 5.272 4.470 0.007 0.000 0.274 111 S C -1.107 173.309 174.600 -0.307 0.000 1.121 111 S CA -0.727 57.428 58.200 -0.075 0.000 0.887 111 S CB 2.101 65.287 63.200 -0.024 0.000 1.094 111 S HN 0.258 nan 8.310 nan 0.000 0.474 112 V N 1.920 121.419 119.914 -0.692 0.000 3.048 112 V HA 0.574 4.698 4.120 0.007 0.000 0.303 112 V C 0.679 176.438 176.094 -0.558 0.000 1.214 112 V CA -0.073 61.819 62.300 -0.681 0.000 0.984 112 V CB 2.330 33.450 31.823 -1.172 0.000 1.054 112 V HN 1.198 nan 8.190 nan 0.000 0.430 113 S N 1.694 117.222 115.700 -0.287 0.000 2.650 113 S HA 0.204 4.678 4.470 0.007 0.000 0.182 113 S C 0.643 175.182 174.600 -0.102 0.000 0.832 113 S CA 0.068 58.162 58.200 -0.176 0.000 0.860 113 S CB 0.068 63.215 63.200 -0.089 0.000 0.818 113 S HN 0.594 nan 8.310 nan 0.000 0.600 114 S N 1.833 117.521 115.700 -0.020 0.000 2.399 114 S HA 0.550 5.024 4.470 0.007 0.000 0.301 114 S C -1.318 173.362 174.600 0.133 0.000 1.093 114 S CA -0.483 57.746 58.200 0.048 0.000 1.077 114 S CB -0.277 62.943 63.200 0.034 0.000 0.980 114 S HN 0.445 nan 8.310 nan 0.000 0.494 115 F N 3.251 123.211 119.950 0.016 0.000 2.430 115 F HA 0.448 4.979 4.527 0.007 0.000 0.362 115 F C -0.326 175.604 175.800 0.216 0.000 1.103 115 F CA -0.640 57.429 58.000 0.115 0.000 1.045 115 F CB 0.761 39.823 39.000 0.104 0.000 1.276 115 F HN 0.357 nan 8.300 nan 0.000 0.444 116 E N 4.946 125.031 120.200 -0.192 0.000 2.171 116 E HA 0.248 4.602 4.350 0.007 0.000 0.271 116 E C -1.004 175.505 176.600 -0.152 0.000 0.916 116 E CA -0.893 55.453 56.400 -0.091 0.000 0.774 116 E CB 1.587 31.293 29.700 0.009 0.000 1.128 116 E HN 0.432 nan 8.360 nan 0.000 0.403 117 K N 4.363 124.721 120.400 -0.069 0.000 2.258 117 K HA 0.396 4.720 4.320 0.007 0.000 0.284 117 K C -1.066 175.531 176.600 -0.004 0.000 1.051 117 K CA -0.351 55.831 56.287 -0.175 0.000 0.923 117 K CB 0.358 32.785 32.500 -0.121 0.000 1.046 117 K HN 0.503 nan 8.250 nan 0.000 0.474 118 F N 0.111 119.923 119.950 -0.231 0.000 2.675 118 F HA 0.398 4.929 4.527 0.007 0.000 0.324 118 F C -0.855 174.820 175.800 -0.208 0.000 1.106 118 F CA -1.181 56.741 58.000 -0.130 0.000 0.970 118 F CB 1.225 40.136 39.000 -0.148 0.000 1.385 118 F HN 0.443 nan 8.300 nan 0.000 0.489 119 E N 2.457 122.524 120.200 -0.223 0.000 1.986 119 E HA 0.215 4.569 4.350 0.007 0.000 0.264 119 E C 0.650 177.003 176.600 -0.412 0.000 1.023 119 E CA -0.292 55.688 56.400 -0.701 0.000 0.834 119 E CB 0.738 30.105 29.700 -0.556 0.000 1.111 119 E HN 0.824 nan 8.360 nan 0.000 0.417 120 I N 3.892 124.022 120.570 -0.733 0.000 2.133 120 I HA -0.101 4.073 4.170 0.007 0.000 0.238 120 I C -0.027 175.746 176.117 -0.574 0.000 1.074 120 I CA 1.103 61.954 61.300 -0.747 0.000 1.342 120 I CB 0.321 37.589 38.000 -1.221 0.000 1.053 120 I HN 0.359 nan 8.210 nan 0.000 0.404 121 F N 2.372 122.201 119.950 -0.202 0.000 2.359 121 F HA 0.414 4.946 4.527 0.007 0.000 0.370 121 F C -2.269 173.458 175.800 -0.121 0.000 1.077 121 F CA -2.461 55.423 58.000 -0.193 0.000 1.136 121 F CB 0.517 39.406 39.000 -0.184 0.000 1.387 121 F HN -0.082 nan 8.300 nan 0.000 0.468 122 P HA -0.059 nan 4.420 nan 0.000 0.264 122 P C 0.698 177.927 177.300 -0.119 0.000 1.183 122 P CA 0.125 63.250 63.100 0.042 0.000 0.763 122 P CB 1.019 32.716 31.700 -0.006 0.000 0.807 123 K N 2.496 122.768 120.400 -0.212 0.000 1.973 123 K HA -0.080 4.245 4.320 0.007 0.000 0.212 123 K C 0.411 176.895 176.600 -0.193 0.000 1.047 123 K CA 1.638 57.648 56.287 -0.463 0.000 0.937 123 K CB -0.503 31.413 32.500 -0.973 0.000 0.721 123 K HN 0.542 nan 8.250 nan 0.000 0.440 124 T N -0.457 114.029 114.554 -0.114 0.000 3.414 124 T HA 0.260 4.614 4.350 0.007 0.000 0.304 124 T C 0.268 174.931 174.700 -0.062 0.000 1.241 124 T CA 0.009 62.071 62.100 -0.065 0.000 1.076 124 T CB 0.790 69.642 68.868 -0.028 0.000 1.134 124 T HN 0.355 nan 8.240 nan 0.000 0.759 125 S N 1.724 117.365 115.700 -0.099 0.000 6.547 125 S HA -0.100 4.374 4.470 0.007 0.000 0.076 125 S C 1.551 176.029 174.600 -0.203 0.000 1.283 125 S CA 0.528 58.660 58.200 -0.114 0.000 1.275 125 S CB -0.962 62.184 63.200 -0.090 0.000 1.550 125 S HN 0.433 nan 8.310 nan 0.000 0.510 126 S N 0.272 115.746 115.700 -0.377 0.000 2.406 126 S HA 0.152 4.626 4.470 0.007 0.000 0.228 126 S C 0.009 174.140 174.600 -0.781 0.000 1.020 126 S CA 1.003 58.775 58.200 -0.713 0.000 0.965 126 S CB -0.287 62.244 63.200 -1.114 0.000 0.798 126 S HN 0.682 nan 8.310 nan 0.000 0.488 127 W N 3.241 124.467 121.300 -0.123 0.000 1.967 127 W HA 0.354 5.018 4.660 0.007 0.000 0.296 127 W C -2.633 173.851 176.519 -0.059 0.000 0.817 127 W CA -2.265 55.008 57.345 -0.119 0.000 1.981 127 W CB 0.213 29.566 29.460 -0.178 0.000 2.207 127 W HN 0.078 nan 8.180 nan 0.000 0.374 128 P HA 0.158 nan 4.420 nan 0.000 0.276 128 P C 0.369 177.725 177.300 0.092 0.000 1.261 128 P CA 0.113 63.251 63.100 0.063 0.000 0.800 128 P CB 0.985 32.690 31.700 0.010 0.000 1.066 129 N N -2.254 116.429 118.700 -0.027 0.000 2.936 129 N HA -0.142 4.602 4.740 0.007 0.000 0.236 129 N C -0.151 175.071 175.510 -0.480 0.000 0.930 129 N CA 1.245 54.182 53.050 -0.188 0.000 0.966 129 N CB -1.392 37.000 38.487 -0.159 0.000 1.090 129 N HN 0.692 nan 8.380 nan 0.000 0.592 130 H N -0.606 118.389 119.070 -0.126 0.000 2.985 130 H HA 0.336 4.897 4.556 0.007 0.000 0.360 130 H C -0.313 174.910 175.328 -0.174 0.000 1.221 130 H CA -0.487 55.422 56.048 -0.232 0.000 1.121 130 H CB 1.960 31.515 29.762 -0.345 0.000 1.854 130 H HN -0.099 nan 8.280 nan 0.000 0.551 131 E N 1.132 121.285 120.200 -0.079 0.000 2.250 131 E HA 0.208 4.562 4.350 0.007 0.000 0.265 131 E C -0.049 176.472 176.600 -0.132 0.000 1.033 131 E CA -0.234 56.100 56.400 -0.110 0.000 0.888 131 E CB 1.551 31.166 29.700 -0.141 0.000 1.151 131 E HN 0.811 nan 8.360 nan 0.000 0.412 132 T N 1.002 115.474 114.554 -0.137 0.000 1.974 132 T HA -0.323 4.031 4.350 0.007 0.000 0.415 132 T C 0.702 175.288 174.700 -0.190 0.000 0.844 132 T CA 1.236 63.254 62.100 -0.135 0.000 1.198 132 T CB -0.292 68.517 68.868 -0.098 0.000 1.039 132 T HN 0.815 nan 8.240 nan 0.000 0.493 133 K N -1.133 119.158 120.400 -0.182 0.000 3.445 133 K HA -0.191 4.134 4.320 0.007 0.000 0.316 133 K C 0.949 177.302 176.600 -0.411 0.000 1.278 133 K CA 1.297 57.434 56.287 -0.249 0.000 0.976 133 K CB -1.854 30.501 32.500 -0.242 0.000 1.238 133 K HN 1.080 nan 8.250 nan 0.000 0.430 134 G N 1.708 110.261 108.800 -0.411 0.000 3.541 134 G HA2 0.398 4.362 3.960 0.007 0.000 0.253 134 G HA3 0.398 4.362 3.960 0.007 0.000 0.253 134 G C 0.089 174.727 174.900 -0.436 0.000 1.017 134 G CA 0.252 44.987 45.100 -0.608 0.000 1.832 134 G HN 0.194 nan 8.290 nan 0.000 0.649 135 V N -2.158 117.550 119.914 -0.343 0.000 3.141 135 V HA 0.991 5.115 4.120 0.007 0.000 0.312 135 V C -0.547 175.567 176.094 0.034 0.000 1.157 135 V CA -0.819 61.461 62.300 -0.033 0.000 1.041 135 V CB 1.992 33.837 31.823 0.035 0.000 1.071 135 V HN 0.235 nan 8.190 nan 0.000 0.441 136 T N -0.032 114.659 114.554 0.228 0.000 2.942 136 T HA 0.662 5.016 4.350 0.007 0.000 0.327 136 T C 0.669 175.497 174.700 0.212 0.000 1.360 136 T CA 0.321 62.585 62.100 0.273 0.000 1.055 136 T CB 1.698 70.900 68.868 0.556 0.000 1.261 136 T HN 1.752 nan 8.240 nan 0.000 0.485 137 A N 2.408 125.322 122.820 0.157 0.000 2.067 137 A HA 0.341 4.666 4.320 0.007 0.000 0.219 137 A C 2.383 180.030 177.584 0.104 0.000 1.158 137 A CA 1.925 54.026 52.037 0.107 0.000 0.661 137 A CB -0.921 18.124 19.000 0.074 0.000 0.801 137 A HN 1.168 nan 8.150 nan 0.000 0.452 138 A N -1.253 121.651 122.820 0.140 0.000 1.898 138 A HA -0.088 4.236 4.320 0.007 0.000 0.216 138 A C 1.431 179.064 177.584 0.082 0.000 1.181 138 A CA 1.378 53.471 52.037 0.094 0.000 0.620 138 A CB -0.783 18.265 19.000 0.080 0.000 0.819 138 A HN 0.534 nan 8.150 nan 0.000 0.442 139 c N 2.189 120.854 118.600 0.109 0.000 2.694 139 c HA 0.472 5.046 4.570 0.007 0.000 0.517 139 c C 0.820 174.952 174.090 0.071 0.000 1.184 139 c CA -0.638 55.694 56.329 0.005 0.000 1.476 139 c CB -2.158 40.240 42.510 -0.187 0.000 1.743 139 c HN 0.503 nan 8.230 nan 0.000 0.612 140 S N 0.600 116.350 115.700 0.083 0.000 2.525 140 S HA 0.574 5.049 4.470 0.007 0.000 0.278 140 S C -0.978 173.707 174.600 0.141 0.000 1.234 140 S CA -0.417 57.847 58.200 0.106 0.000 1.058 140 S CB 1.194 64.434 63.200 0.067 0.000 0.983 140 S HN 0.586 nan 8.310 nan 0.000 0.495 141 Y N 2.130 122.449 120.300 0.032 0.000 2.376 141 Y HA 0.504 5.058 4.550 0.007 0.000 0.340 141 Y C 0.357 176.272 175.900 0.026 0.000 0.965 141 Y CA -0.244 57.873 58.100 0.027 0.000 1.078 141 Y CB 1.174 39.655 38.460 0.036 0.000 1.193 141 Y HN 1.282 nan 8.280 nan 0.000 0.452 142 A N 4.052 126.397 122.820 -0.791 0.000 2.704 142 A HA -0.043 4.282 4.320 0.007 0.000 0.299 142 A C 1.709 179.169 177.584 -0.206 0.000 1.507 142 A CA 1.819 53.528 52.037 -0.547 0.000 0.776 142 A CB -2.128 16.498 19.000 -0.623 0.000 1.027 142 A HN 2.491 nan 8.150 nan 0.000 0.475 143 G N -2.106 106.617 108.800 -0.128 0.000 2.498 143 G HA2 0.106 4.070 3.960 0.007 0.000 0.229 143 G HA3 0.106 4.070 3.960 0.007 0.000 0.229 143 G C 1.107 176.004 174.900 -0.006 0.000 1.156 143 G CA 1.268 46.337 45.100 -0.051 0.000 0.680 143 G HN 2.513 nan 8.290 nan 0.000 0.512 144 A N 0.555 123.384 122.820 0.015 0.000 2.332 144 A HA 0.699 5.023 4.320 0.007 0.000 0.258 144 A C 0.829 178.466 177.584 0.087 0.000 1.087 144 A CA 0.981 53.050 52.037 0.055 0.000 0.802 144 A CB 0.451 19.496 19.000 0.076 0.000 1.042 144 A HN 1.218 nan 8.150 nan 0.000 0.489 145 S N 0.665 116.413 115.700 0.081 0.000 2.531 145 S HA 0.445 4.919 4.470 0.007 0.000 0.279 145 S C 0.441 175.121 174.600 0.134 0.000 1.305 145 S CA 0.060 58.321 58.200 0.102 0.000 1.058 145 S CB 0.802 64.048 63.200 0.077 0.000 0.899 145 S HN 0.907 nan 8.310 nan 0.000 0.493 146 S N 1.165 116.969 115.700 0.174 0.000 2.998 146 S HA 0.872 5.346 4.470 0.007 0.000 0.321 146 S C -1.672 173.108 174.600 0.299 0.000 1.171 146 S CA -0.541 57.782 58.200 0.206 0.000 0.882 146 S CB 0.771 64.093 63.200 0.202 0.000 1.301 146 S HN 0.519 nan 8.310 nan 0.000 0.629 147 F N -0.217 119.770 119.950 0.061 0.000 2.869 147 F HA 0.643 5.174 4.527 0.007 0.000 0.325 147 F C -1.620 174.180 175.800 0.001 0.000 1.184 147 F CA -1.283 56.730 58.000 0.021 0.000 0.951 147 F CB 0.490 39.586 39.000 0.160 0.000 1.421 147 F HN 0.634 nan 8.300 nan 0.000 0.501 148 Y N 2.909 122.794 120.300 -0.692 0.000 2.497 148 Y HA 0.224 4.779 4.550 0.007 0.000 0.334 148 Y C 1.574 177.461 175.900 -0.022 0.000 1.199 148 Y CA -0.097 57.758 58.100 -0.408 0.000 1.425 148 Y CB 0.389 38.479 38.460 -0.617 0.000 1.291 148 Y HN 0.263 nan 8.280 nan 0.000 0.562 149 R N 1.163 121.727 120.500 0.105 0.000 2.153 149 R HA -0.035 4.309 4.340 0.007 0.000 0.218 149 R C 0.447 176.709 176.300 -0.063 0.000 1.072 149 R CA 0.692 56.794 56.100 0.004 0.000 0.990 149 R CB -0.108 30.076 30.300 -0.192 0.000 0.889 149 R HN 0.670 nan 8.270 nan 0.000 0.452 150 N N -0.053 118.653 118.700 0.010 0.000 2.299 150 N HA 0.053 4.797 4.740 0.007 0.000 0.187 150 N C -0.233 175.430 175.510 0.255 0.000 1.099 150 N CA 0.178 53.249 53.050 0.034 0.000 0.867 150 N CB 0.534 38.951 38.487 -0.117 0.000 0.974 150 N HN -0.000 nan 8.380 nan 0.000 0.477 151 L N 0.679 122.124 121.223 0.370 0.000 2.354 151 L HA 0.495 4.840 4.340 0.007 0.000 0.269 151 L C -0.570 176.710 176.870 0.683 0.000 1.005 151 L CA -0.661 54.444 54.840 0.440 0.000 0.819 151 L CB 2.345 44.573 42.059 0.280 0.000 1.311 151 L HN -0.097 nan 8.230 nan 0.000 0.423 152 L N 2.347 123.860 121.223 0.483 0.000 2.325 152 L HA 0.340 4.684 4.340 0.007 0.000 0.281 152 L C -1.273 175.688 176.870 0.151 0.000 1.004 152 L CA -0.559 54.452 54.840 0.284 0.000 0.823 152 L CB 1.343 43.427 42.059 0.041 0.000 1.236 152 L HN 0.696 nan 8.230 nan 0.000 0.415 153 W N 7.820 128.967 121.300 -0.256 0.000 2.081 153 W HA 0.245 4.909 4.660 0.008 0.000 0.433 153 W C -0.805 175.524 176.519 -0.317 0.000 0.876 153 W CA -0.997 56.090 57.345 -0.431 0.000 1.631 153 W CB -0.193 28.702 29.460 -0.942 0.000 1.757 153 W HN 0.338 nan 8.180 nan 0.000 0.298 154 L N 6.419 127.685 121.223 0.072 0.000 2.500 154 L HA 0.060 4.404 4.340 0.007 0.000 0.272 154 L C 1.278 178.243 176.870 0.158 0.000 1.149 154 L CA 0.493 55.282 54.840 -0.086 0.000 0.897 154 L CB -0.015 41.805 42.059 -0.398 0.000 1.178 154 L HN 0.237 nan 8.230 nan 0.000 0.473 155 T N 0.248 114.773 114.554 -0.049 0.000 2.919 155 T HA 0.434 4.789 4.350 0.007 0.000 0.282 155 T C -0.263 174.434 174.700 -0.004 0.000 1.020 155 T CA -1.201 60.858 62.100 -0.068 0.000 0.994 155 T CB 1.644 70.291 68.868 -0.367 0.000 1.180 155 T HN 0.533 nan 8.240 nan 0.000 0.566 156 K N 0.247 120.671 120.400 0.040 0.000 2.258 156 K HA 0.310 4.634 4.320 0.007 0.000 0.264 156 K C -0.473 176.079 176.600 -0.080 0.000 1.007 156 K CA -0.791 55.532 56.287 0.060 0.000 0.941 156 K CB 0.707 33.287 32.500 0.133 0.000 0.966 156 K HN 0.681 nan 8.250 nan 0.000 0.480 157 K N 1.663 121.992 120.400 -0.119 0.000 2.449 157 K HA 0.194 4.519 4.320 0.007 0.000 0.257 157 K C -0.407 176.135 176.600 -0.098 0.000 0.989 157 K CA -0.191 56.019 56.287 -0.129 0.000 0.916 157 K CB 0.637 33.028 32.500 -0.180 0.000 1.136 157 K HN 0.931 nan 8.250 nan 0.000 0.439 158 G N 3.982 112.735 108.800 -0.077 0.000 2.370 158 G HA2 -0.311 3.653 3.960 0.007 0.000 0.293 158 G HA3 -0.311 3.653 3.960 0.007 0.000 0.293 158 G C 0.048 174.922 174.900 -0.042 0.000 0.992 158 G CA 0.630 45.695 45.100 -0.058 0.000 1.247 158 G HN 1.359 nan 8.290 nan 0.000 0.505 159 S N -2.820 112.861 115.700 -0.031 0.000 3.477 159 S HA -0.054 4.421 4.470 0.007 0.000 0.371 159 S C 0.232 174.836 174.600 0.006 0.000 0.965 159 S CA 1.124 59.320 58.200 -0.006 0.000 1.239 159 S CB -1.666 61.529 63.200 -0.007 0.000 0.918 159 S HN 2.179 nan 8.310 nan 0.000 0.498 160 S N 0.682 116.387 115.700 0.009 0.000 2.481 160 S HA 0.411 4.885 4.470 0.007 0.000 0.262 160 S C -1.374 173.231 174.600 0.007 0.000 1.061 160 S CA -0.719 57.486 58.200 0.009 0.000 1.039 160 S CB 0.899 64.075 63.200 -0.040 0.000 1.170 160 S HN 0.598 nan 8.310 nan 0.000 0.437 161 Y N 6.362 126.649 120.300 -0.022 0.000 2.842 161 Y HA 0.400 4.954 4.550 0.007 0.000 0.334 161 Y C -2.317 173.617 175.900 0.056 0.000 1.019 161 Y CA -2.054 56.063 58.100 0.028 0.000 1.258 161 Y CB 1.019 39.560 38.460 0.136 0.000 1.106 161 Y HN 0.369 nan 8.280 nan 0.000 0.545 162 P HA -0.000 nan 4.420 nan 0.000 0.271 162 P C -0.805 176.668 177.300 0.289 0.000 1.226 162 P CA -0.242 62.934 63.100 0.126 0.000 0.765 162 P CB 1.006 32.689 31.700 -0.028 0.000 0.835 163 K N 3.951 124.492 120.400 0.234 0.000 2.438 163 K HA -0.081 4.243 4.320 0.007 0.000 0.270 163 K C 0.093 176.804 176.600 0.185 0.000 1.095 163 K CA 0.007 56.409 56.287 0.191 0.000 1.174 163 K CB -0.460 32.129 32.500 0.148 0.000 0.830 163 K HN 0.374 nan 8.250 nan 0.000 0.487 164 L N 1.797 123.113 121.223 0.155 0.000 2.334 164 L HA 0.466 4.810 4.340 0.007 0.000 0.277 164 L C -0.101 176.823 176.870 0.089 0.000 1.075 164 L CA 0.008 54.920 54.840 0.119 0.000 0.804 164 L CB 2.115 44.151 42.059 -0.039 0.000 1.174 164 L HN 0.405 nan 8.230 nan 0.000 0.438 165 S N 1.426 117.190 115.700 0.106 0.000 2.216 165 S HA 0.453 4.928 4.470 0.007 0.000 0.156 165 S C -0.575 174.061 174.600 0.060 0.000 1.665 165 S CA -0.617 57.633 58.200 0.083 0.000 1.262 165 S CB -0.301 62.942 63.200 0.072 0.000 1.207 165 S HN 0.697 nan 8.310 nan 0.000 0.427 166 K N 1.604 122.034 120.400 0.051 0.000 2.156 166 K HA 0.718 5.043 4.320 0.007 0.000 0.271 166 K C -0.788 175.849 176.600 0.063 0.000 0.995 166 K CA -0.168 56.049 56.287 -0.116 0.000 0.890 166 K CB 1.261 33.425 32.500 -0.560 0.000 1.073 166 K HN 0.378 nan 8.250 nan 0.000 0.454 167 S N 2.316 118.127 115.700 0.185 0.000 2.570 167 S HA 0.473 4.948 4.470 0.007 0.000 0.286 167 S C -1.759 173.151 174.600 0.517 0.000 1.099 167 S CA -0.744 57.670 58.200 0.356 0.000 0.913 167 S CB 1.038 64.348 63.200 0.183 0.000 1.085 167 S HN 0.525 nan 8.310 nan 0.000 0.480 168 Y N 1.184 121.681 120.300 0.330 0.000 2.442 168 Y HA 0.671 5.225 4.550 0.007 0.000 0.344 168 Y C -1.417 174.545 175.900 0.104 0.000 0.976 168 Y CA -0.787 57.419 58.100 0.177 0.000 1.040 168 Y CB 1.031 39.494 38.460 0.005 0.000 1.228 168 Y HN 0.481 nan 8.280 nan 0.000 0.451 169 V N 5.315 124.801 119.914 -0.714 0.000 2.483 169 V HA 0.282 4.406 4.120 0.007 0.000 0.295 169 V C -0.377 175.156 176.094 -0.935 0.000 1.035 169 V CA -1.078 60.876 62.300 -0.576 0.000 0.896 169 V CB 1.582 33.225 31.823 -0.300 0.000 0.986 169 V HN 0.784 nan 8.190 nan 0.000 0.447 170 N N 3.915 122.361 118.700 -0.423 0.000 2.602 170 N HA 0.146 4.890 4.740 0.007 0.000 0.238 170 N C 0.126 175.551 175.510 -0.140 0.000 1.084 170 N CA -0.039 52.893 53.050 -0.196 0.000 0.952 170 N CB 0.125 38.642 38.487 0.051 0.000 1.244 170 N HN 0.560 nan 8.380 nan 0.000 0.512 171 N N 2.255 120.848 118.700 -0.177 0.000 2.320 171 N HA 0.084 4.829 4.740 0.007 0.000 0.237 171 N C 0.563 176.015 175.510 -0.096 0.000 1.129 171 N CA -0.106 52.871 53.050 -0.121 0.000 0.854 171 N CB 0.583 38.992 38.487 -0.130 0.000 1.083 171 N HN 0.401 nan 8.380 nan 0.000 0.504 172 K N -0.303 120.049 120.400 -0.079 0.000 2.361 172 K HA 0.113 4.437 4.320 0.007 0.000 0.196 172 K C 1.013 177.588 176.600 -0.042 0.000 1.039 172 K CA 0.257 56.493 56.287 -0.085 0.000 1.001 172 K CB 0.154 32.596 32.500 -0.096 0.000 0.795 172 K HN 0.251 nan 8.250 nan 0.000 0.495 173 G N 2.917 111.705 108.800 -0.021 0.000 2.179 173 G HA2 -0.321 3.643 3.960 0.007 0.000 0.257 173 G HA3 -0.321 3.643 3.960 0.007 0.000 0.257 173 G C -0.115 174.792 174.900 0.013 0.000 1.010 173 G CA 1.297 46.394 45.100 -0.005 0.000 0.736 173 G HN 0.453 nan 8.290 nan 0.000 0.513 174 K N -1.519 118.898 120.400 0.028 0.000 2.571 174 K HA 0.627 4.951 4.320 0.007 0.000 0.289 174 K C -0.567 176.087 176.600 0.089 0.000 1.028 174 K CA -1.238 55.080 56.287 0.053 0.000 0.895 174 K CB 1.328 33.857 32.500 0.047 0.000 1.534 174 K HN 0.078 nan 8.250 nan 0.000 0.421 175 E N 0.649 120.918 120.200 0.114 0.000 2.398 175 E HA 0.176 4.530 4.350 0.007 0.000 0.263 175 E C -0.801 175.918 176.600 0.198 0.000 1.046 175 E CA -0.435 56.059 56.400 0.158 0.000 0.908 175 E CB 1.297 31.099 29.700 0.171 0.000 0.963 175 E HN 0.215 nan 8.360 nan 0.000 0.431 176 V N 4.053 124.112 119.914 0.242 0.000 2.376 176 V HA 0.101 4.226 4.120 0.007 0.000 0.287 176 V C -0.585 175.689 176.094 0.301 0.000 1.015 176 V CA -0.748 61.730 62.300 0.296 0.000 0.834 176 V CB 1.312 33.356 31.823 0.368 0.000 1.001 176 V HN 0.445 nan 8.190 nan 0.000 0.428 177 L N 7.782 129.199 121.223 0.323 0.000 2.385 177 L HA 0.469 4.813 4.340 0.007 0.000 0.281 177 L C -0.293 176.779 176.870 0.336 0.000 1.106 177 L CA 0.603 55.664 54.840 0.368 0.000 0.856 177 L CB 0.998 43.280 42.059 0.372 0.000 1.186 177 L HN 0.422 nan 8.230 nan 0.000 0.453 178 V N 6.949 127.084 119.914 0.368 0.000 2.384 178 V HA 0.449 4.573 4.120 0.007 0.000 0.287 178 V C -0.062 176.347 176.094 0.525 0.000 1.020 178 V CA -0.538 61.972 62.300 0.350 0.000 0.850 178 V CB 1.471 33.506 31.823 0.354 0.000 0.987 178 V HN 0.596 nan 8.190 nan 0.000 0.436 179 L N 5.205 126.672 121.223 0.407 0.000 2.334 179 L HA 0.844 5.188 4.340 0.007 0.000 0.272 179 L C -0.385 176.773 176.870 0.479 0.000 1.020 179 L CA -0.055 54.992 54.840 0.344 0.000 0.812 179 L CB 1.577 43.711 42.059 0.124 0.000 1.264 179 L HN 0.862 nan 8.230 nan 0.000 0.439 180 W N 0.047 121.419 121.300 0.120 0.000 2.959 180 W HA 0.848 5.512 4.660 0.008 0.000 0.358 180 W C -0.840 175.707 176.519 0.047 0.000 1.228 180 W CA -1.054 56.337 57.345 0.077 0.000 1.183 180 W CB 0.983 30.531 29.460 0.147 0.000 1.467 180 W HN 0.661 nan 8.180 nan 0.000 0.578 181 G N 0.166 109.020 108.800 0.089 0.000 2.605 181 G HA2 0.694 4.658 3.960 0.007 0.000 0.296 181 G HA3 0.694 4.658 3.960 0.007 0.000 0.296 181 G C -2.310 172.523 174.900 -0.113 0.000 1.304 181 G CA -1.117 43.876 45.100 -0.177 0.000 0.941 181 G HN 0.739 nan 8.290 nan 0.000 0.475 182 V N 0.872 120.621 119.914 -0.276 0.000 2.588 182 V HA 0.380 4.504 4.120 0.007 0.000 0.304 182 V C -0.544 175.223 176.094 -0.545 0.000 1.042 182 V CA -0.864 61.229 62.300 -0.344 0.000 0.877 182 V CB 1.606 33.230 31.823 -0.332 0.000 0.996 182 V HN 0.854 nan 8.190 nan 0.000 0.425 183 H N 5.003 123.711 119.070 -0.603 0.000 2.517 183 H HA 0.404 4.964 4.556 0.007 0.000 0.317 183 H C -1.066 173.970 175.328 -0.487 0.000 1.080 183 H CA -0.654 55.080 56.048 -0.522 0.000 1.301 183 H CB 0.832 30.380 29.762 -0.357 0.000 1.425 183 H HN 0.685 nan 8.280 nan 0.000 0.471 184 H N 6.504 125.298 119.070 -0.460 0.000 2.691 184 H HA 0.221 4.781 4.556 0.007 0.000 0.281 184 H C -2.359 172.698 175.328 -0.451 0.000 1.121 184 H CA -2.117 53.727 56.048 -0.340 0.000 1.254 184 H CB 0.999 30.677 29.762 -0.139 0.000 1.390 184 H HN 0.543 nan 8.280 nan 0.000 0.491 185 P HA -0.015 nan 4.420 nan 0.000 0.270 185 P C -1.771 175.555 177.300 0.044 0.000 1.227 185 P CA -1.003 62.055 63.100 -0.070 0.000 0.788 185 P CB 0.656 32.438 31.700 0.136 0.000 0.926 186 P HA 0.020 nan 4.420 nan 0.000 0.222 186 P C -0.032 177.308 177.300 0.068 0.000 1.157 186 P CA 1.137 64.287 63.100 0.084 0.000 0.816 186 P CB 0.172 31.933 31.700 0.102 0.000 0.813 187 T N -6.085 108.515 114.554 0.077 0.000 2.894 187 T HA 0.542 4.897 4.350 0.007 0.000 0.309 187 T C 1.188 175.930 174.700 0.071 0.000 1.208 187 T CA -0.353 61.785 62.100 0.063 0.000 1.016 187 T CB 1.278 70.180 68.868 0.056 0.000 1.192 187 T HN -0.051 nan 8.240 nan 0.000 0.491 188 G N 0.669 109.504 108.800 0.058 0.000 2.501 188 G HA2 -0.115 3.849 3.960 0.007 0.000 0.220 188 G HA3 -0.115 3.849 3.960 0.007 0.000 0.220 188 G C 1.127 176.065 174.900 0.063 0.000 1.114 188 G CA 1.355 46.491 45.100 0.060 0.000 0.757 188 G HN 0.833 nan 8.290 nan 0.000 0.559 189 T N 1.002 115.590 114.554 0.057 0.000 2.777 189 T HA -0.057 4.297 4.350 0.007 0.000 0.266 189 T C 1.903 176.637 174.700 0.057 0.000 1.040 189 T CA 1.586 63.716 62.100 0.049 0.000 1.141 189 T CB -0.248 68.644 68.868 0.040 0.000 0.868 189 T HN 0.373 nan 8.240 nan 0.000 0.444 190 D N 0.879 121.326 120.400 0.079 0.000 2.183 190 D HA -0.049 4.596 4.640 0.007 0.000 0.203 190 D C 2.117 178.490 176.300 0.122 0.000 0.969 190 D CA 0.449 54.505 54.000 0.095 0.000 0.842 190 D CB -0.305 40.581 40.800 0.143 0.000 0.957 190 D HN 0.209 nan 8.370 nan 0.000 0.484 191 Q N 0.650 120.544 119.800 0.157 0.000 2.248 191 Q HA -0.207 4.138 4.340 0.007 0.000 0.208 191 Q C 1.736 177.840 176.000 0.173 0.000 0.984 191 Q CA 1.572 57.509 55.803 0.223 0.000 0.875 191 Q CB -0.024 28.811 28.738 0.161 0.000 0.910 191 Q HN 0.377 nan 8.270 nan 0.000 0.433 192 Q N -1.150 118.707 119.800 0.094 0.000 2.134 192 Q HA 0.004 4.349 4.340 0.007 0.000 0.195 192 Q C 2.060 178.072 176.000 0.019 0.000 0.958 192 Q CA 1.198 57.038 55.803 0.062 0.000 0.840 192 Q CB 0.237 29.003 28.738 0.046 0.000 0.918 192 Q HN 0.501 nan 8.270 nan 0.000 0.467 193 S N 0.679 116.376 115.700 -0.005 0.000 2.469 193 S HA -0.057 4.417 4.470 0.007 0.000 0.238 193 S C 1.823 176.348 174.600 -0.126 0.000 0.998 193 S CA 0.760 58.930 58.200 -0.049 0.000 0.957 193 S CB -0.076 63.099 63.200 -0.042 0.000 0.764 193 S HN 0.181 nan 8.310 nan 0.000 0.514 194 L N -1.392 119.723 121.223 -0.181 0.000 2.356 194 L HA 0.264 4.608 4.340 0.007 0.000 0.193 194 L C 1.206 177.756 176.870 -0.533 0.000 1.087 194 L CA 0.737 55.278 54.840 -0.499 0.000 0.817 194 L CB 0.096 41.708 42.059 -0.745 0.000 1.035 194 L HN 0.281 nan 8.230 nan 0.000 0.482 195 Y N -1.865 118.480 120.300 0.076 0.000 2.641 195 Y HA 0.212 4.767 4.550 0.007 0.000 0.248 195 Y C 1.270 177.189 175.900 0.032 0.000 1.170 195 Y CA -0.537 57.591 58.100 0.047 0.000 1.201 195 Y CB 0.504 38.873 38.460 -0.150 0.000 1.232 195 Y HN 0.059 nan 8.280 nan 0.000 0.537 196 Q N -0.015 119.869 119.800 0.140 0.000 1.863 196 Q HA -0.314 4.030 4.340 0.007 0.000 0.194 196 Q C -0.381 175.674 176.000 0.092 0.000 2.887 196 Q CA 2.003 57.869 55.803 0.106 0.000 0.316 196 Q CB -1.473 27.338 28.738 0.122 0.000 0.508 196 Q HN 0.540 nan 8.270 nan 0.000 0.415 197 N N 1.438 120.190 118.700 0.087 0.000 2.347 197 N HA 0.164 4.908 4.740 0.007 0.000 0.278 197 N C 0.700 176.241 175.510 0.051 0.000 1.367 197 N CA 0.913 53.999 53.050 0.059 0.000 0.898 197 N CB 0.370 38.883 38.487 0.044 0.000 1.203 197 N HN 0.507 nan 8.380 nan 0.000 0.491 198 A N 2.616 125.468 122.820 0.054 0.000 1.978 198 A HA -0.132 4.192 4.320 0.007 0.000 0.220 198 A C 0.388 178.000 177.584 0.046 0.000 1.170 198 A CA 1.175 53.243 52.037 0.053 0.000 0.636 198 A CB 0.108 19.135 19.000 0.045 0.000 0.810 198 A HN 0.550 nan 8.150 nan 0.000 0.448 199 D N -0.063 120.365 120.400 0.046 0.000 2.483 199 D HA 0.535 5.179 4.640 0.007 0.000 0.281 199 D C -0.202 176.145 176.300 0.078 0.000 1.174 199 D CA 0.218 54.249 54.000 0.052 0.000 0.938 199 D CB 0.870 41.696 40.800 0.043 0.000 1.002 199 D HN 0.351 nan 8.370 nan 0.000 0.501 200 A N 1.742 124.594 122.820 0.053 0.000 2.248 200 A HA 0.791 5.116 4.320 0.007 0.000 0.316 200 A C -0.769 176.910 177.584 0.159 0.000 1.101 200 A CA -0.544 51.518 52.037 0.042 0.000 0.875 200 A CB 0.822 19.730 19.000 -0.154 0.000 1.207 200 A HN 0.487 nan 8.150 nan 0.000 0.504 201 Y N -2.905 117.355 120.300 -0.066 0.000 2.558 201 Y HA 0.630 5.184 4.550 0.007 0.000 0.333 201 Y C -1.469 174.428 175.900 -0.006 0.000 1.125 201 Y CA -1.298 56.791 58.100 -0.018 0.000 1.039 201 Y CB 0.819 39.277 38.460 -0.004 0.000 1.331 201 Y HN 0.431 nan 8.280 nan 0.000 0.456 202 V N 2.584 122.508 119.914 0.016 0.000 2.555 202 V HA 0.673 4.797 4.120 0.007 0.000 0.302 202 V C -0.650 175.567 176.094 0.206 0.000 1.038 202 V CA -0.528 61.766 62.300 -0.011 0.000 0.887 202 V CB 1.652 33.523 31.823 0.080 0.000 0.991 202 V HN 0.823 nan 8.190 nan 0.000 0.434 203 S N 3.537 119.292 115.700 0.092 0.000 2.594 203 S HA 0.749 5.223 4.470 0.007 0.000 0.296 203 S C -1.052 173.517 174.600 -0.052 0.000 1.124 203 S CA -0.444 57.821 58.200 0.109 0.000 1.011 203 S CB 1.441 64.755 63.200 0.191 0.000 1.016 203 S HN 0.480 nan 8.310 nan 0.000 0.485 204 V N 3.655 123.519 119.914 -0.084 0.000 2.495 204 V HA 0.882 5.006 4.120 0.007 0.000 0.298 204 V C 0.625 176.639 176.094 -0.133 0.000 1.031 204 V CA -0.511 61.553 62.300 -0.393 0.000 0.871 204 V CB 1.425 32.825 31.823 -0.705 0.000 0.988 204 V HN 0.970 nan 8.190 nan 0.000 0.432 205 G N 2.300 110.987 108.800 -0.188 0.000 2.719 205 G HA2 0.713 4.678 3.960 0.007 0.000 0.298 205 G HA3 0.713 4.678 3.960 0.007 0.000 0.298 205 G C -0.572 174.311 174.900 -0.028 0.000 1.433 205 G CA 0.128 45.211 45.100 -0.029 0.000 1.034 205 G HN 0.968 nan 8.290 nan 0.000 0.517 206 S N 0.210 115.943 115.700 0.056 0.000 3.132 206 S HA 0.634 5.108 4.470 0.007 0.000 0.322 206 S C 1.293 175.934 174.600 0.068 0.000 1.124 206 S CA 0.258 58.493 58.200 0.058 0.000 0.906 206 S CB 1.049 64.297 63.200 0.079 0.000 1.349 206 S HN 0.415 nan 8.310 nan 0.000 0.686 207 S N 1.519 117.261 115.700 0.069 0.000 2.355 207 S HA -0.030 4.444 4.470 0.007 0.000 0.222 207 S C 1.489 176.126 174.600 0.061 0.000 1.031 207 S CA 1.562 59.796 58.200 0.056 0.000 0.993 207 S CB -0.556 62.675 63.200 0.052 0.000 0.859 207 S HN 0.821 nan 8.310 nan 0.000 0.453 208 K N -0.529 119.926 120.400 0.092 0.000 2.399 208 K HA 0.255 4.579 4.320 0.007 0.000 0.204 208 K C -0.476 176.192 176.600 0.113 0.000 1.023 208 K CA -0.266 56.071 56.287 0.084 0.000 1.127 208 K CB 0.097 32.650 32.500 0.088 0.000 0.856 208 K HN 0.356 nan 8.250 nan 0.000 0.514 209 Y N 1.488 121.790 120.300 0.003 0.000 2.322 209 Y HA 0.333 4.888 4.550 0.007 0.000 0.324 209 Y C -1.677 174.201 175.900 -0.037 0.000 1.027 209 Y CA -1.179 56.919 58.100 -0.004 0.000 1.179 209 Y CB 1.568 40.044 38.460 0.028 0.000 1.136 209 Y HN 0.158 nan 8.280 nan 0.000 0.449 210 N N 5.147 123.729 118.700 -0.196 0.000 2.648 210 N HA 0.341 5.085 4.740 0.007 0.000 0.261 210 N C -1.747 173.590 175.510 -0.289 0.000 1.138 210 N CA -0.576 52.398 53.050 -0.127 0.000 0.804 210 N CB 0.750 39.184 38.487 -0.089 0.000 1.237 210 N HN 0.730 nan 8.380 nan 0.000 0.532 211 R N 1.848 122.185 120.500 -0.272 0.000 2.740 211 R HA 0.562 4.907 4.340 0.007 0.000 0.282 211 R C -1.041 174.968 176.300 -0.485 0.000 0.969 211 R CA -0.825 55.014 56.100 -0.435 0.000 0.918 211 R CB 1.338 31.301 30.300 -0.562 0.000 1.175 211 R HN 0.460 nan 8.270 nan 0.000 0.464 212 R N 2.971 123.132 120.500 -0.565 0.000 2.637 212 R HA 0.441 4.785 4.340 0.007 0.000 0.291 212 R C -1.461 174.469 176.300 -0.616 0.000 0.963 212 R CA -0.437 55.404 56.100 -0.432 0.000 0.901 212 R CB 0.978 31.186 30.300 -0.153 0.000 1.160 212 R HN 0.412 nan 8.270 nan 0.000 0.457 213 F N 0.283 120.262 119.950 0.048 0.000 2.561 213 F HA 0.512 5.043 4.527 0.006 0.000 0.321 213 F C 0.340 176.194 175.800 0.089 0.000 1.065 213 F CA -0.792 57.236 58.000 0.046 0.000 0.934 213 F CB 2.523 41.530 39.000 0.012 0.000 1.215 213 F HN 0.277 nan 8.300 nan 0.000 0.471 214 T N 1.994 116.721 114.554 0.289 0.000 2.952 214 T HA 0.456 4.811 4.350 0.007 0.000 0.305 214 T C -2.975 171.859 174.700 0.224 0.000 1.064 214 T CA -2.074 60.145 62.100 0.199 0.000 1.008 214 T CB 1.445 70.382 68.868 0.115 0.000 1.078 214 T HN 0.165 nan 8.240 nan 0.000 0.459 215 P HA 0.094 nan 4.420 nan 0.000 0.253 215 P C -0.516 176.867 177.300 0.140 0.000 1.170 215 P CA 0.358 63.588 63.100 0.217 0.000 0.806 215 P CB 0.076 31.821 31.700 0.075 0.000 0.775 216 E N 4.171 124.413 120.200 0.071 0.000 2.127 216 E HA 0.151 4.505 4.350 0.007 0.000 0.262 216 E C 0.214 176.787 176.600 -0.044 0.000 1.144 216 E CA -0.365 55.964 56.400 -0.119 0.000 1.144 216 E CB 0.087 29.564 29.700 -0.371 0.000 1.297 216 E HN 0.480 nan 8.360 nan 0.000 0.469 217 I N 2.098 122.677 120.570 0.015 0.000 2.517 217 I HA 0.201 4.375 4.170 0.007 0.000 0.285 217 I C 0.445 176.571 176.117 0.015 0.000 1.106 217 I CA 0.228 61.545 61.300 0.028 0.000 1.402 217 I CB 0.469 38.494 38.000 0.041 0.000 1.399 217 I HN 0.342 nan 8.210 nan 0.000 0.535 218 A N 5.018 127.849 122.820 0.020 0.000 2.566 218 A HA 0.811 5.135 4.320 0.007 0.000 0.290 218 A C -1.201 176.398 177.584 0.025 0.000 1.071 218 A CA -0.650 51.396 52.037 0.015 0.000 0.658 218 A CB 0.993 19.994 19.000 0.001 0.000 1.285 218 A HN 0.749 nan 8.150 nan 0.000 0.427 219 A N 0.735 123.568 122.820 0.022 0.000 2.289 219 A HA 0.747 5.071 4.320 0.007 0.000 0.298 219 A C 0.261 177.858 177.584 0.022 0.000 1.208 219 A CA -0.309 51.743 52.037 0.025 0.000 0.845 219 A CB 0.049 19.062 19.000 0.023 0.000 1.125 219 A HN 0.975 nan 8.150 nan 0.000 0.517 220 R N 2.192 122.708 120.500 0.026 0.000 2.774 220 R HA 0.648 4.992 4.340 0.007 0.000 0.272 220 R C -3.078 173.236 176.300 0.023 0.000 1.000 220 R CA -1.912 54.201 56.100 0.023 0.000 0.906 220 R CB -0.006 30.309 30.300 0.024 0.000 1.227 220 R HN 0.383 nan 8.270 nan 0.000 0.468 221 P HA 0.037 nan 4.420 nan 0.000 0.269 221 P C -0.999 176.309 177.300 0.012 0.000 1.217 221 P CA -0.295 62.814 63.100 0.015 0.000 0.783 221 P CB 0.480 32.187 31.700 0.013 0.000 0.898 222 K N 0.775 121.180 120.400 0.009 0.000 2.276 222 K HA 0.363 4.687 4.320 0.007 0.000 0.285 222 K C -0.832 175.762 176.600 -0.009 0.000 1.062 222 K CA -0.612 55.675 56.287 0.000 0.000 0.918 222 K CB 0.818 33.320 32.500 0.004 0.000 1.055 222 K HN 0.144 nan 8.250 nan 0.000 0.477 223 V N 4.736 124.634 119.914 -0.027 0.000 2.370 223 V HA 0.235 4.360 4.120 0.007 0.000 0.283 223 V C 0.395 176.455 176.094 -0.056 0.000 1.023 223 V CA -0.805 61.477 62.300 -0.030 0.000 0.857 223 V CB 0.910 32.719 31.823 -0.023 0.000 0.985 223 V HN 0.844 nan 8.190 nan 0.000 0.443 224 R N 2.844 123.325 120.500 -0.032 0.000 3.416 224 R HA -0.210 4.135 4.340 0.007 0.000 0.263 224 R C 0.211 176.490 176.300 -0.036 0.000 1.053 224 R CA 0.780 56.862 56.100 -0.031 0.000 0.705 224 R CB -1.550 28.728 30.300 -0.036 0.000 1.124 224 R HN 1.028 nan 8.270 nan 0.000 0.444 225 D N 0.092 120.479 120.400 -0.022 0.000 2.697 225 D HA -0.169 4.475 4.640 0.007 0.000 0.238 225 D C -0.905 175.383 176.300 -0.019 0.000 1.152 225 D CA 1.467 55.462 54.000 -0.009 0.000 0.666 225 D CB -0.009 40.794 40.800 0.006 0.000 1.037 225 D HN 0.382 nan 8.370 nan 0.000 0.423 226 Q N -0.766 119.004 119.800 -0.049 0.000 2.268 226 Q HA 0.633 4.978 4.340 0.007 0.000 0.266 226 Q C 0.233 176.216 176.000 -0.028 0.000 1.006 226 Q CA 0.037 55.797 55.803 -0.072 0.000 0.824 226 Q CB 1.669 30.220 28.738 -0.313 0.000 1.306 226 Q HN 0.147 nan 8.270 nan 0.000 0.424 227 A N 1.665 124.512 122.820 0.045 0.000 2.169 227 A HA 0.367 4.692 4.320 0.007 0.000 0.210 227 A C 0.924 178.567 177.584 0.097 0.000 1.168 227 A CA 0.912 52.984 52.037 0.060 0.000 0.813 227 A CB 0.215 19.256 19.000 0.068 0.000 0.861 227 A HN 0.603 nan 8.150 nan 0.000 0.481 228 G N -0.399 108.510 108.800 0.181 0.000 2.580 228 G HA2 0.522 4.486 3.960 0.007 0.000 0.278 228 G HA3 0.522 4.486 3.960 0.007 0.000 0.278 228 G C -0.195 174.876 174.900 0.284 0.000 1.212 228 G CA -0.504 44.757 45.100 0.268 0.000 0.939 228 G HN 0.231 nan 8.290 nan 0.000 0.513 229 R N -0.849 119.835 120.500 0.307 0.000 2.808 229 R HA 0.517 4.861 4.340 0.007 0.000 0.272 229 R C -1.236 175.230 176.300 0.276 0.000 0.995 229 R CA -0.858 55.430 56.100 0.312 0.000 0.917 229 R CB 2.184 32.588 30.300 0.173 0.000 1.217 229 R HN 0.550 nan 8.270 nan 0.000 0.471 230 M N 2.062 121.753 119.600 0.152 0.000 2.165 230 M HA 0.354 4.838 4.480 0.007 0.000 0.283 230 M C -1.437 174.482 176.300 -0.635 0.000 0.978 230 M CA -0.605 54.543 55.300 -0.253 0.000 0.948 230 M CB 1.604 34.017 32.600 -0.312 0.000 1.599 230 M HN 0.332 nan 8.290 nan 0.000 0.450 231 N N 3.783 122.151 118.700 -0.554 0.000 2.455 231 N HA 0.353 5.097 4.740 0.007 0.000 0.280 231 N C -1.739 173.150 175.510 -1.036 0.000 1.055 231 N CA 0.031 52.683 53.050 -0.664 0.000 0.961 231 N CB 0.763 39.096 38.487 -0.257 0.000 1.121 231 N HN 0.454 nan 8.380 nan 0.000 0.476 232 Y N 1.460 121.276 120.300 -0.807 0.000 2.342 232 Y HA 0.425 4.979 4.550 0.006 0.000 0.334 232 Y C -0.367 174.777 175.900 -1.259 0.000 1.067 232 Y CA -0.662 56.845 58.100 -0.989 0.000 1.128 232 Y CB 0.915 38.663 38.460 -1.186 0.000 1.200 232 Y HN 0.384 nan 8.280 nan 0.000 0.464 233 Y N 2.120 121.896 120.300 -0.872 0.000 2.512 233 Y HA 0.431 4.985 4.550 0.007 0.000 0.348 233 Y C -0.564 174.793 175.900 -0.905 0.000 0.990 233 Y CA -1.706 55.844 58.100 -0.915 0.000 1.033 233 Y CB 1.669 39.354 38.460 -1.291 0.000 1.259 233 Y HN 0.674 nan 8.280 nan 0.000 0.461 234 W N 0.172 121.281 121.300 -0.319 0.000 2.967 234 W HA 0.862 5.525 4.660 0.005 0.000 0.342 234 W C -1.564 175.060 176.519 0.176 0.000 1.162 234 W CA -1.223 56.104 57.345 -0.030 0.000 1.085 234 W CB 1.485 31.035 29.460 0.149 0.000 1.460 234 W HN 0.597 nan 8.180 nan 0.000 0.584 235 T N 0.578 115.415 114.554 0.470 0.000 2.977 235 T HA 0.413 4.768 4.350 0.007 0.000 0.345 235 T C -1.906 173.056 174.700 0.435 0.000 1.562 235 T CA -0.660 61.587 62.100 0.247 0.000 1.090 235 T CB 1.012 69.889 68.868 0.016 0.000 1.383 235 T HN 0.456 nan 8.240 nan 0.000 0.484 236 L N 4.033 125.484 121.223 0.380 0.000 2.262 236 L HA 0.546 4.891 4.340 0.007 0.000 0.288 236 L C -0.418 176.605 176.870 0.254 0.000 1.035 236 L CA -0.977 54.074 54.840 0.352 0.000 0.820 236 L CB 1.236 43.512 42.059 0.363 0.000 1.204 236 L HN 0.483 nan 8.230 nan 0.000 0.424 237 L N 4.187 125.556 121.223 0.244 0.000 2.290 237 L HA 0.250 4.595 4.340 0.007 0.000 0.284 237 L C 0.255 177.233 176.870 0.179 0.000 1.078 237 L CA 0.234 55.197 54.840 0.205 0.000 0.815 237 L CB 0.901 43.102 42.059 0.238 0.000 1.162 237 L HN 0.492 nan 8.230 nan 0.000 0.435 238 E N 5.917 126.202 120.200 0.141 0.000 2.343 238 E HA 0.257 4.612 4.350 0.007 0.000 0.269 238 E C -2.248 174.405 176.600 0.089 0.000 1.047 238 E CA -1.839 54.628 56.400 0.112 0.000 0.874 238 E CB 0.334 30.090 29.700 0.093 0.000 1.033 238 E HN 0.448 nan 8.360 nan 0.000 0.409 239 P HA -0.076 nan 4.420 nan 0.000 0.261 239 P C 0.548 177.862 177.300 0.024 0.000 1.183 239 P CA 1.154 64.279 63.100 0.043 0.000 0.761 239 P CB 0.361 32.081 31.700 0.034 0.000 0.785 240 G N 1.959 110.760 108.800 0.000 0.000 2.234 240 G HA2 -0.214 3.750 3.960 0.007 0.000 0.235 240 G HA3 -0.214 3.750 3.960 0.007 0.000 0.235 240 G C 0.330 175.224 174.900 -0.010 0.000 0.997 240 G CA 0.026 45.117 45.100 -0.014 0.000 0.623 240 G HN 0.586 nan 8.290 nan 0.000 0.514 241 D N 0.754 121.164 120.400 0.016 0.000 2.377 241 D HA 0.614 5.258 4.640 0.007 0.000 0.245 241 D C 0.225 176.535 176.300 0.017 0.000 1.196 241 D CA 0.712 54.730 54.000 0.031 0.000 0.962 241 D CB 0.846 41.685 40.800 0.067 0.000 1.127 241 D HN 0.085 nan 8.370 nan 0.000 0.471 242 T N 1.325 115.900 114.554 0.035 0.000 2.848 242 T HA 0.460 4.814 4.350 0.007 0.000 0.285 242 T C -0.334 174.415 174.700 0.081 0.000 0.995 242 T CA -0.530 61.596 62.100 0.045 0.000 0.970 242 T CB 0.830 69.714 68.868 0.027 0.000 0.976 242 T HN 0.298 nan 8.240 nan 0.000 0.441 243 I N 2.347 123.002 120.570 0.142 0.000 2.441 243 I HA 0.549 4.723 4.170 0.007 0.000 0.295 243 I C -0.730 175.458 176.117 0.117 0.000 0.994 243 I CA -0.258 61.092 61.300 0.083 0.000 1.144 243 I CB 1.387 39.445 38.000 0.096 0.000 1.314 243 I HN 0.507 nan 8.210 nan 0.000 0.445 244 T N 7.531 122.055 114.554 -0.051 0.000 2.864 244 T HA 0.443 4.797 4.350 0.007 0.000 0.299 244 T C -0.757 173.858 174.700 -0.141 0.000 1.011 244 T CA -0.148 61.963 62.100 0.018 0.000 0.975 244 T CB 0.257 69.141 68.868 0.027 0.000 0.962 244 T HN 0.204 nan 8.240 nan 0.000 0.448 245 F N 2.479 122.420 119.950 -0.014 0.000 2.424 245 F HA 0.433 4.964 4.527 0.007 0.000 0.356 245 F C 0.956 176.713 175.800 -0.072 0.000 1.110 245 F CA -0.714 57.228 58.000 -0.096 0.000 1.161 245 F CB 0.913 39.841 39.000 -0.121 0.000 1.115 245 F HN 0.440 nan 8.300 nan 0.000 0.507 246 E N 2.621 122.843 120.200 0.037 0.000 2.244 246 E HA 0.748 5.102 4.350 0.007 0.000 0.260 246 E C -1.515 174.981 176.600 -0.173 0.000 0.884 246 E CA -0.570 55.825 56.400 -0.008 0.000 0.777 246 E CB 1.344 31.071 29.700 0.044 0.000 1.197 246 E HN 0.733 nan 8.360 nan 0.000 0.416 247 A N 2.123 124.809 122.820 -0.222 0.000 2.572 247 A HA 0.558 4.883 4.320 0.007 0.000 0.295 247 A C -0.088 177.326 177.584 -0.283 0.000 1.072 247 A CA -0.607 51.193 52.037 -0.395 0.000 0.691 247 A CB 1.748 20.605 19.000 -0.239 0.000 1.291 247 A HN 0.553 nan 8.150 nan 0.000 0.404 248 T N -1.667 112.623 114.554 -0.440 0.000 3.200 248 T HA 0.591 4.945 4.350 0.007 0.000 0.284 248 T C 0.538 174.779 174.700 -0.766 0.000 1.009 248 T CA 0.336 62.272 62.100 -0.275 0.000 0.907 248 T CB -0.093 68.705 68.868 -0.118 0.000 1.120 248 T HN 2.407 nan 8.240 nan 0.000 0.534 249 G N 1.104 109.318 108.800 -0.977 0.000 2.345 249 G HA2 0.291 4.255 3.960 0.007 0.000 0.310 249 G HA3 0.291 4.255 3.960 0.007 0.000 0.310 249 G C -0.362 174.044 174.900 -0.824 0.000 1.476 249 G CA -0.382 44.028 45.100 -1.150 0.000 0.978 249 G HN 0.023 nan 8.290 nan 0.000 0.656 250 N N -2.290 115.598 118.700 -1.355 0.000 2.909 250 N HA -0.193 4.551 4.740 0.007 0.000 0.242 250 N C 0.294 175.548 175.510 -0.427 0.000 0.975 250 N CA 1.210 53.670 53.050 -0.983 0.000 0.921 250 N CB -0.589 37.521 38.487 -0.629 0.000 1.112 250 N HN 0.904 nan 8.380 nan 0.000 0.581 251 L N 2.419 123.479 121.223 -0.271 0.000 2.281 251 L HA 0.351 4.695 4.340 0.007 0.000 0.285 251 L C 0.002 176.810 176.870 -0.102 0.000 1.074 251 L CA -0.171 54.581 54.840 -0.145 0.000 0.817 251 L CB 0.534 42.497 42.059 -0.161 0.000 1.168 251 L HN -0.011 nan 8.230 nan 0.000 0.434 252 I N 6.399 126.924 120.570 -0.075 0.000 2.317 252 I HA 0.315 4.489 4.170 0.007 0.000 0.286 252 I C 0.827 176.979 176.117 0.059 0.000 1.119 252 I CA -0.396 60.884 61.300 -0.033 0.000 1.228 252 I CB -0.292 37.677 38.000 -0.051 0.000 1.476 252 I HN 0.725 nan 8.210 nan 0.000 0.514 253 A N 8.355 131.136 122.820 -0.064 0.000 2.448 253 A HA 0.467 4.791 4.320 0.007 0.000 0.239 253 A C -2.212 175.423 177.584 0.085 0.000 1.080 253 A CA -0.704 51.258 52.037 -0.124 0.000 0.779 253 A CB -0.484 18.295 19.000 -0.368 0.000 1.026 253 A HN 0.365 nan 8.150 nan 0.000 0.499 254 P HA 0.059 nan 4.420 nan 0.000 0.271 254 P C -0.169 177.329 177.300 0.331 0.000 1.216 254 P CA 0.048 63.241 63.100 0.154 0.000 0.776 254 P CB 0.486 32.184 31.700 -0.003 0.000 0.881 255 W N 3.629 124.942 121.300 0.023 0.000 3.471 255 W HA 0.274 4.938 4.660 0.007 0.000 0.230 255 W C -0.792 175.484 176.519 -0.405 0.000 1.105 255 W CA 0.722 58.040 57.345 -0.045 0.000 1.631 255 W CB -0.208 29.320 29.460 0.115 0.000 0.848 255 W HN 0.206 nan 8.180 nan 0.000 0.766 256 Y N 0.754 120.896 120.300 -0.264 0.000 2.429 256 Y HA 0.650 5.204 4.550 0.007 0.000 0.342 256 Y C 0.483 175.920 175.900 -0.772 0.000 1.004 256 Y CA -0.571 57.144 58.100 -0.643 0.000 1.075 256 Y CB 1.649 39.668 38.460 -0.735 0.000 1.214 256 Y HN -0.061 nan 8.280 nan 0.000 0.455 257 A N 2.178 124.378 122.820 -1.033 0.000 2.437 257 A HA 0.913 5.238 4.320 0.007 0.000 0.288 257 A C -1.895 175.005 177.584 -1.140 0.000 1.201 257 A CA -0.669 50.775 52.037 -0.990 0.000 0.795 257 A CB 1.028 19.449 19.000 -0.964 0.000 1.359 257 A HN 0.564 nan 8.150 nan 0.000 0.435 258 F N -0.722 119.071 119.950 -0.261 0.000 2.563 258 F HA 0.683 5.215 4.527 0.008 0.000 0.316 258 F C 0.556 176.387 175.800 0.052 0.000 1.076 258 F CA -0.378 57.512 58.000 -0.183 0.000 0.921 258 F CB 2.363 41.215 39.000 -0.246 0.000 1.209 258 F HN 0.703 nan 8.300 nan 0.000 0.462 259 A N 3.569 126.495 122.820 0.177 0.000 2.337 259 A HA 0.903 5.227 4.320 0.007 0.000 0.329 259 A C -1.286 176.355 177.584 0.096 0.000 1.146 259 A CA -0.607 51.523 52.037 0.154 0.000 0.800 259 A CB 1.036 20.079 19.000 0.073 0.000 1.220 259 A HN 0.814 nan 8.150 nan 0.000 0.472 260 L N 1.931 123.243 121.223 0.148 0.000 2.434 260 L HA 0.466 4.811 4.340 0.007 0.000 0.260 260 L C -1.143 175.796 176.870 0.115 0.000 0.983 260 L CA -0.872 54.077 54.840 0.182 0.000 0.820 260 L CB 2.537 44.735 42.059 0.231 0.000 1.361 260 L HN 0.707 nan 8.230 nan 0.000 0.410 261 N N 2.731 121.479 118.700 0.079 0.000 2.531 261 N HA 0.353 5.098 4.740 0.007 0.000 0.268 261 N C -0.796 174.717 175.510 0.005 0.000 1.023 261 N CA -0.599 52.474 53.050 0.038 0.000 0.896 261 N CB 2.084 40.578 38.487 0.012 0.000 1.233 261 N HN 0.470 nan 8.380 nan 0.000 0.512 262 R N 0.178 120.696 120.500 0.030 0.000 2.734 262 R HA 0.253 4.597 4.340 0.007 0.000 0.266 262 R C 1.036 177.320 176.300 -0.026 0.000 1.044 262 R CA -0.072 56.034 56.100 0.010 0.000 1.128 262 R CB 0.565 30.898 30.300 0.055 0.000 1.010 262 R HN 0.435 nan 8.270 nan 0.000 0.461 263 G N -0.149 108.620 108.800 -0.052 0.000 2.528 263 G HA2 0.126 4.090 3.960 0.007 0.000 0.289 263 G HA3 0.126 4.090 3.960 0.007 0.000 0.289 263 G C 0.846 175.738 174.900 -0.014 0.000 1.192 263 G CA -0.498 44.571 45.100 -0.053 0.000 0.921 263 G HN 0.653 nan 8.290 nan 0.000 0.512 264 S N -0.141 115.553 115.700 -0.012 0.000 2.365 264 S HA 0.151 4.626 4.470 0.007 0.000 0.221 264 S C 1.256 175.861 174.600 0.007 0.000 1.037 264 S CA 1.000 59.200 58.200 0.001 0.000 1.060 264 S CB -0.353 62.846 63.200 -0.001 0.000 0.974 264 S HN 1.889 nan 8.310 nan 0.000 0.427 265 G N 0.244 109.047 108.800 0.005 0.000 3.288 265 G HA2 0.450 4.414 3.960 0.007 0.000 0.285 265 G HA3 0.450 4.414 3.960 0.007 0.000 0.285 265 G C -0.567 174.336 174.900 0.005 0.000 3.680 265 G CA 0.064 45.169 45.100 0.008 0.000 0.508 265 G HN 0.431 nan 8.290 nan 0.000 0.300 266 S N 0.177 115.886 115.700 0.015 0.000 2.869 266 S HA 0.999 5.473 4.470 0.007 0.000 0.237 266 S C 0.761 175.365 174.600 0.006 0.000 1.077 266 S CA 0.400 58.612 58.200 0.019 0.000 1.140 266 S CB 1.463 64.707 63.200 0.072 0.000 1.187 266 S HN 1.860 nan 8.310 nan 0.000 0.571 267 G N -0.282 108.529 108.800 0.018 0.000 2.488 267 G HA2 0.535 4.500 3.960 0.007 0.000 0.301 267 G HA3 0.535 4.500 3.960 0.007 0.000 0.301 267 G C -2.036 172.868 174.900 0.008 0.000 1.339 267 G CA -0.742 44.350 45.100 -0.013 0.000 0.803 267 G HN 0.640 nan 8.290 nan 0.000 0.482 268 I N 0.694 121.241 120.570 -0.039 0.000 2.412 268 I HA 0.579 4.753 4.170 0.007 0.000 0.296 268 I C -0.094 175.988 176.117 -0.058 0.000 0.987 268 I CA -0.907 60.367 61.300 -0.044 0.000 1.180 268 I CB 1.959 39.895 38.000 -0.106 0.000 1.340 268 I HN 0.599 nan 8.210 nan 0.000 0.455 269 I N 3.013 123.569 120.570 -0.023 0.000 2.465 269 I HA 0.499 4.673 4.170 0.007 0.000 0.291 269 I C -0.857 175.206 176.117 -0.090 0.000 1.014 269 I CA -0.029 61.221 61.300 -0.084 0.000 1.093 269 I CB 2.031 39.961 38.000 -0.117 0.000 1.267 269 I HN 0.383 nan 8.210 nan 0.000 0.431 270 T N 5.666 120.147 114.554 -0.121 0.000 2.781 270 T HA 0.488 4.843 4.350 0.007 0.000 0.305 270 T C -0.365 174.268 174.700 -0.110 0.000 1.001 270 T CA -0.326 61.710 62.100 -0.106 0.000 0.950 270 T CB 0.381 69.194 68.868 -0.093 0.000 0.955 270 T HN 0.733 nan 8.240 nan 0.000 0.471 271 S N 2.055 117.701 115.700 -0.090 0.000 2.570 271 S HA 0.422 4.897 4.470 0.007 0.000 0.270 271 S C -0.749 173.823 174.600 -0.048 0.000 1.149 271 S CA -0.765 57.391 58.200 -0.074 0.000 0.837 271 S CB 1.770 64.913 63.200 -0.094 0.000 1.124 271 S HN 0.384 nan 8.310 nan 0.000 0.465 272 D N 1.543 121.930 120.400 -0.021 0.000 2.369 272 D HA 0.350 4.994 4.640 0.007 0.000 0.211 272 D C 0.785 177.082 176.300 -0.005 0.000 1.077 272 D CA 0.276 54.267 54.000 -0.016 0.000 0.842 272 D CB 0.642 41.440 40.800 -0.003 0.000 0.947 272 D HN 0.708 nan 8.370 nan 0.000 0.509 273 A N 2.288 125.112 122.820 0.005 0.000 2.445 273 A HA 0.357 4.681 4.320 0.007 0.000 0.242 273 A C -2.127 175.465 177.584 0.014 0.000 1.075 273 A CA -0.834 51.221 52.037 0.030 0.000 0.777 273 A CB -0.024 19.000 19.000 0.041 0.000 1.013 273 A HN -0.069 nan 8.150 nan 0.000 0.493 274 P HA 0.202 nan 4.420 nan 0.000 0.276 274 P C -0.381 176.881 177.300 -0.064 0.000 1.235 274 P CA -0.068 63.010 63.100 -0.038 0.000 0.772 274 P CB 0.781 32.487 31.700 0.011 0.000 0.871 275 V N 5.219 125.038 119.914 -0.158 0.000 2.655 275 V HA 0.061 4.185 4.120 0.007 0.000 0.300 275 V C 0.595 176.500 176.094 -0.316 0.000 1.044 275 V CA 0.601 62.815 62.300 -0.144 0.000 1.095 275 V CB -0.634 31.100 31.823 -0.149 0.000 0.952 275 V HN 0.662 nan 8.190 nan 0.000 0.485 276 H N 1.475 120.541 119.070 -0.005 0.000 2.906 276 H HA 0.386 4.946 4.556 0.007 0.000 0.337 276 H C 0.239 175.568 175.328 0.001 0.000 1.257 276 H CA -0.697 55.350 56.048 -0.001 0.000 1.192 276 H CB 1.194 30.961 29.762 0.008 0.000 1.912 276 H HN 0.669 nan 8.280 nan 0.000 0.573 277 D N 0.199 120.694 120.400 0.158 0.000 2.328 277 D HA 0.000 4.644 4.640 0.007 0.000 0.226 277 D C 0.524 176.867 176.300 0.072 0.000 1.066 277 D CA 0.041 54.089 54.000 0.080 0.000 0.861 277 D CB -0.665 40.173 40.800 0.062 0.000 0.912 277 D HN 0.334 nan 8.370 nan 0.000 0.521 278 c N 0.064 118.718 118.600 0.090 0.000 2.480 278 c HA 0.572 5.146 4.570 0.007 0.000 0.358 278 c C 0.229 174.352 174.090 0.055 0.000 1.309 278 c CA -1.013 55.350 56.329 0.058 0.000 2.465 278 c CB -0.469 42.068 42.510 0.044 0.000 2.379 278 c HN 0.017 nan 8.230 nan 0.000 0.642 279 N N -0.700 118.024 118.700 0.040 0.000 2.362 279 N HA 0.774 5.518 4.740 0.007 0.000 0.299 279 N C -0.809 174.720 175.510 0.032 0.000 1.170 279 N CA -0.112 52.961 53.050 0.038 0.000 0.825 279 N CB 2.035 40.539 38.487 0.028 0.000 1.299 279 N HN 1.024 nan 8.380 nan 0.000 0.502 280 T N -0.558 114.014 114.554 0.029 0.000 2.893 280 T HA 0.239 4.593 4.350 0.007 0.000 0.337 280 T C -0.638 174.064 174.700 0.005 0.000 1.587 280 T CA -0.537 61.573 62.100 0.016 0.000 1.066 280 T CB 0.952 69.830 68.868 0.017 0.000 1.414 280 T HN 0.419 nan 8.240 nan 0.000 0.488 281 K N 0.560 120.957 120.400 -0.005 0.000 2.352 281 K HA 0.269 4.593 4.320 0.007 0.000 0.194 281 K C 0.376 176.956 176.600 -0.033 0.000 1.038 281 K CA 0.093 56.371 56.287 -0.015 0.000 1.023 281 K CB 0.555 33.048 32.500 -0.012 0.000 0.840 281 K HN 0.465 nan 8.250 nan 0.000 0.519 282 c N 1.858 120.438 118.600 -0.034 0.000 2.397 282 c HA 0.400 4.975 4.570 0.007 0.000 0.325 282 c C -1.349 172.697 174.090 -0.073 0.000 1.201 282 c CA -0.570 55.728 56.329 -0.052 0.000 1.377 282 c CB 0.857 43.352 42.510 -0.025 0.000 2.038 282 c HN 0.279 nan 8.230 nan 0.000 0.457 283 Q N 3.370 123.087 119.800 -0.138 0.000 2.331 283 Q HA 0.673 5.017 4.340 0.007 0.000 0.267 283 Q C 0.026 175.897 176.000 -0.214 0.000 1.006 283 Q CA 0.099 55.790 55.803 -0.188 0.000 0.818 283 Q CB 1.745 30.280 28.738 -0.338 0.000 1.276 283 Q HN 0.924 nan 8.270 nan 0.000 0.450 284 T N 0.643 115.077 114.554 -0.199 0.000 2.949 284 T HA 0.608 4.962 4.350 0.007 0.000 0.287 284 T C -1.977 172.496 174.700 -0.377 0.000 1.034 284 T CA -2.135 59.792 62.100 -0.288 0.000 1.018 284 T CB 1.299 70.037 68.868 -0.217 0.000 1.135 284 T HN 0.387 nan 8.240 nan 0.000 0.532 285 P HA -0.058 nan 4.420 nan 0.000 0.218 285 P C 1.187 178.222 177.300 -0.442 0.000 1.149 285 P CA 1.143 63.906 63.100 -0.562 0.000 0.817 285 P CB -0.018 31.174 31.700 -0.847 0.000 0.785 286 H N -1.663 117.187 119.070 -0.366 0.000 2.497 286 H HA 0.371 4.932 4.556 0.007 0.000 0.282 286 H C 1.369 176.364 175.328 -0.556 0.000 1.003 286 H CA 1.305 57.082 56.048 -0.451 0.000 1.307 286 H CB -0.030 29.359 29.762 -0.621 0.000 1.437 286 H HN 0.127 nan 8.280 nan 0.000 0.544 287 G N -0.964 107.614 108.800 -0.370 0.000 2.338 287 G HA2 0.440 4.404 3.960 0.007 0.000 0.295 287 G HA3 0.440 4.404 3.960 0.007 0.000 0.295 287 G C -1.307 173.565 174.900 -0.046 0.000 1.461 287 G CA -0.360 44.667 45.100 -0.122 0.000 0.817 287 G HN 0.376 nan 8.290 nan 0.000 0.556 288 A N -0.490 122.351 122.820 0.035 0.000 2.386 288 A HA 0.706 5.030 4.320 0.007 0.000 0.248 288 A C 0.034 177.656 177.584 0.065 0.000 1.082 288 A CA -0.048 52.006 52.037 0.027 0.000 0.789 288 A CB 0.268 19.290 19.000 0.036 0.000 1.025 288 A HN 0.828 nan 8.150 nan 0.000 0.490 289 I N 1.879 122.473 120.570 0.040 0.000 2.420 289 I HA 0.098 4.272 4.170 0.007 0.000 0.282 289 I C -0.106 176.033 176.117 0.036 0.000 1.019 289 I CA -0.520 60.816 61.300 0.059 0.000 1.130 289 I CB 1.310 39.346 38.000 0.059 0.000 1.262 289 I HN 0.815 nan 8.210 nan 0.000 0.454 290 N N 4.953 123.675 118.700 0.037 0.000 2.410 290 N HA 0.042 4.787 4.740 0.007 0.000 0.281 290 N C -1.108 174.414 175.510 0.019 0.000 1.241 290 N CA 0.581 53.644 53.050 0.022 0.000 0.998 290 N CB 0.449 38.947 38.487 0.019 0.000 1.376 290 N HN 0.361 nan 8.380 nan 0.000 0.490 291 S N 1.103 116.810 115.700 0.011 0.000 2.614 291 S HA 0.429 4.903 4.470 0.007 0.000 0.288 291 S C 0.108 174.701 174.600 -0.012 0.000 1.137 291 S CA -0.674 57.529 58.200 0.005 0.000 0.992 291 S CB 1.211 64.420 63.200 0.016 0.000 1.026 291 S HN 0.682 nan 8.310 nan 0.000 0.486 292 S N 2.305 117.994 115.700 -0.019 0.000 2.651 292 S HA 0.350 4.824 4.470 0.007 0.000 0.259 292 S C 0.272 174.840 174.600 -0.053 0.000 1.073 292 S CA -0.338 57.843 58.200 -0.032 0.000 1.090 292 S CB -0.240 62.947 63.200 -0.021 0.000 1.042 292 S HN 0.521 nan 8.310 nan 0.000 0.581 293 L N 3.116 124.311 121.223 -0.046 0.000 2.467 293 L HA 0.263 4.608 4.340 0.007 0.000 0.270 293 L C -1.112 175.660 176.870 -0.164 0.000 1.205 293 L CA -1.595 53.201 54.840 -0.072 0.000 0.828 293 L CB 0.350 42.399 42.059 -0.016 0.000 1.101 293 L HN 0.061 nan 8.230 nan 0.000 0.479 294 P HA -0.082 nan 4.420 nan 0.000 0.223 294 P C -0.246 176.524 177.300 -0.884 0.000 1.151 294 P CA 1.264 63.938 63.100 -0.710 0.000 0.787 294 P CB 0.202 31.244 31.700 -1.095 0.000 0.788 295 F N -0.117 119.839 119.950 0.011 0.000 2.576 295 F HA 0.479 5.010 4.527 0.006 0.000 0.313 295 F C 0.116 175.933 175.800 0.028 0.000 1.078 295 F CA -1.166 56.840 58.000 0.009 0.000 0.921 295 F CB 1.753 40.743 39.000 -0.016 0.000 1.232 295 F HN -0.277 nan 8.300 nan 0.000 0.459 296 Q N 0.292 120.236 119.800 0.239 0.000 2.397 296 Q HA 0.475 4.819 4.340 0.007 0.000 0.275 296 Q C -1.079 175.055 176.000 0.224 0.000 1.090 296 Q CA -0.963 54.962 55.803 0.202 0.000 0.809 296 Q CB 1.865 30.716 28.738 0.189 0.000 1.362 296 Q HN 0.525 nan 8.270 nan 0.000 0.431 297 N N 1.424 120.248 118.700 0.206 0.000 2.401 297 N HA 0.234 4.979 4.740 0.007 0.000 0.264 297 N C -0.461 175.282 175.510 0.388 0.000 1.238 297 N CA -0.192 52.999 53.050 0.237 0.000 0.889 297 N CB 0.117 38.643 38.487 0.064 0.000 1.196 297 N HN 0.751 nan 8.380 nan 0.000 0.511 298 I N -0.947 119.843 120.570 0.367 0.000 2.628 298 I HA 0.101 4.275 4.170 0.007 0.000 0.255 298 I C 0.085 176.343 176.117 0.234 0.000 1.119 298 I CA 0.603 62.078 61.300 0.292 0.000 1.448 298 I CB 0.124 38.281 38.000 0.262 0.000 1.133 298 I HN 0.297 nan 8.210 nan 0.000 0.438 299 H N -0.192 118.832 119.070 -0.077 0.000 3.153 299 H HA 0.121 4.681 4.556 0.007 0.000 0.323 299 H C -2.315 172.582 175.328 -0.718 0.000 1.096 299 H CA -0.891 54.914 56.048 -0.404 0.000 1.385 299 H CB 2.300 31.897 29.762 -0.275 0.000 2.027 299 H HN -0.243 nan 8.280 nan 0.000 0.499 300 P HA -0.089 nan 4.420 nan 0.000 0.216 300 P C 0.619 177.831 177.300 -0.147 0.000 1.153 300 P CA 0.452 63.123 63.100 -0.714 0.000 0.848 300 P CB 0.782 32.112 31.700 -0.616 0.000 0.787 301 V N 0.203 120.176 119.914 0.098 0.000 2.686 301 V HA 0.310 4.434 4.120 0.007 0.000 0.295 301 V C 0.582 176.645 176.094 -0.052 0.000 1.055 301 V CA 0.867 63.195 62.300 0.046 0.000 1.050 301 V CB 0.834 32.677 31.823 0.033 0.000 0.984 301 V HN 0.169 nan 8.190 nan 0.000 0.482 302 T N 4.881 119.372 114.554 -0.105 0.000 2.786 302 T HA 0.590 4.945 4.350 0.007 0.000 0.316 302 T C -1.483 173.126 174.700 -0.151 0.000 1.503 302 T CA -0.372 61.649 62.100 -0.132 0.000 1.019 302 T CB 1.255 70.083 68.868 -0.066 0.000 1.415 302 T HN 0.406 nan 8.240 nan 0.000 0.496 303 I N 1.887 122.342 120.570 -0.192 0.000 2.548 303 I HA 0.656 4.830 4.170 0.007 0.000 0.287 303 I C 0.396 176.413 176.117 -0.167 0.000 1.103 303 I CA -0.303 60.880 61.300 -0.196 0.000 1.049 303 I CB 1.726 39.540 38.000 -0.309 0.000 1.232 303 I HN 1.020 nan 8.210 nan 0.000 0.429 304 G N 4.829 113.567 108.800 -0.104 0.000 2.331 304 G HA2 -0.072 3.892 3.960 0.007 0.000 0.479 304 G HA3 -0.072 3.892 3.960 0.007 0.000 0.479 304 G C -1.083 173.788 174.900 -0.047 0.000 1.262 304 G CA -0.937 44.119 45.100 -0.074 0.000 1.029 304 G HN 0.607 nan 8.290 nan 0.000 0.487 305 E N -0.034 120.144 120.200 -0.036 0.000 1.865 305 E HA 0.427 4.781 4.350 0.007 0.000 0.269 305 E C -0.343 176.242 176.600 -0.025 0.000 1.177 305 E CA -0.148 56.236 56.400 -0.027 0.000 0.932 305 E CB 0.466 30.152 29.700 -0.023 0.000 1.066 305 E HN 0.531 nan 8.360 nan 0.000 0.405 306 c N 3.856 122.445 118.600 -0.019 0.000 2.411 306 c HA 0.411 4.985 4.570 0.007 0.000 0.330 306 c C -1.895 172.196 174.090 0.001 0.000 1.224 306 c CA -1.790 54.535 56.329 -0.007 0.000 1.770 306 c CB 0.763 43.272 42.510 -0.002 0.000 2.297 306 c HN 0.585 nan 8.230 nan 0.000 0.507 307 P HA 0.097 nan 4.420 nan 0.000 0.269 307 P C -0.724 176.613 177.300 0.063 0.000 1.211 307 P CA -0.045 63.050 63.100 -0.008 0.000 0.781 307 P CB 0.421 32.127 31.700 0.011 0.000 0.877 308 K N 1.579 122.024 120.400 0.076 0.000 2.416 308 K HA 0.096 4.420 4.320 0.007 0.000 0.283 308 K C -0.330 176.420 176.600 0.249 0.000 1.037 308 K CA 0.032 56.426 56.287 0.179 0.000 0.995 308 K CB -0.759 31.882 32.500 0.235 0.000 0.938 308 K HN 0.335 nan 8.250 nan 0.000 0.475 309 Y N 2.871 123.232 120.300 0.101 0.000 2.511 309 Y HA 0.298 4.851 4.550 0.004 0.000 0.332 309 Y C -0.225 175.719 175.900 0.073 0.000 1.177 309 Y CA 0.061 58.210 58.100 0.082 0.000 1.422 309 Y CB 0.534 39.021 38.460 0.044 0.000 1.271 309 Y HN 0.308 nan 8.280 nan 0.000 0.550 310 V N 7.443 126.875 119.914 -0.802 0.000 3.049 310 V HA 0.393 4.517 4.120 0.007 0.000 0.309 310 V C 0.231 175.870 176.094 -0.758 0.000 1.148 310 V CA -1.040 60.892 62.300 -0.614 0.000 0.990 310 V CB 2.333 33.974 31.823 -0.304 0.000 1.039 310 V HN 0.806 nan 8.190 nan 0.000 0.430 311 R N 0.931 121.157 120.500 -0.456 0.000 2.388 311 R HA 0.267 4.611 4.340 0.007 0.000 0.247 311 R C 0.384 176.581 176.300 -0.172 0.000 0.931 311 R CA -0.073 55.855 56.100 -0.288 0.000 1.082 311 R CB 0.449 30.645 30.300 -0.173 0.000 1.135 311 R HN 0.711 nan 8.270 nan 0.000 0.525 312 S N -0.736 114.853 115.700 -0.184 0.000 2.600 312 S HA 0.085 4.559 4.470 0.007 0.000 0.265 312 S C 1.106 175.661 174.600 -0.074 0.000 1.325 312 S CA -0.188 57.936 58.200 -0.126 0.000 1.002 312 S CB 1.691 64.799 63.200 -0.153 0.000 0.921 312 S HN 0.080 nan 8.310 nan 0.000 0.554 313 T N 0.598 115.121 114.554 -0.050 0.000 3.018 313 T HA 0.187 4.541 4.350 0.007 0.000 0.246 313 T C 0.400 175.091 174.700 -0.015 0.000 1.026 313 T CA 0.379 62.465 62.100 -0.023 0.000 1.081 313 T CB 0.073 68.930 68.868 -0.018 0.000 0.970 313 T HN 0.526 nan 8.240 nan 0.000 0.475 314 K N 1.297 121.682 120.400 -0.026 0.000 2.601 314 K HA 0.460 4.784 4.320 0.007 0.000 0.249 314 K C -1.762 174.822 176.600 -0.026 0.000 0.966 314 K CA -0.447 55.831 56.287 -0.016 0.000 0.827 314 K CB 1.017 33.508 32.500 -0.014 0.000 1.178 314 K HN 0.057 nan 8.250 nan 0.000 0.437 315 L N 4.960 126.179 121.223 -0.007 0.000 2.732 315 L HA 0.389 4.734 4.340 0.007 0.000 0.246 315 L C -0.305 176.583 176.870 0.029 0.000 1.407 315 L CA -0.579 54.259 54.840 -0.004 0.000 0.861 315 L CB 0.872 42.929 42.059 -0.003 0.000 1.161 315 L HN 0.486 nan 8.230 nan 0.000 0.510 316 R N 2.222 122.733 120.500 0.018 0.000 2.221 316 R HA 0.490 4.834 4.340 0.007 0.000 0.327 316 R C -0.498 175.818 176.300 0.026 0.000 1.033 316 R CA -0.291 55.825 56.100 0.026 0.000 0.887 316 R CB 1.123 31.434 30.300 0.019 0.000 1.057 316 R HN 0.311 nan 8.270 nan 0.000 0.455 317 M N 4.733 124.355 119.600 0.037 0.000 2.101 317 M HA 0.403 4.887 4.480 0.007 0.000 0.340 317 M C -0.766 175.557 176.300 0.037 0.000 1.057 317 M CA -0.493 54.829 55.300 0.036 0.000 0.984 317 M CB 1.470 34.097 32.600 0.045 0.000 1.560 317 M HN 0.821 nan 8.290 nan 0.000 0.435 318 A N 3.490 126.329 122.820 0.033 0.000 2.511 318 A HA 0.355 4.679 4.320 0.007 0.000 0.242 318 A C 0.906 178.516 177.584 0.044 0.000 1.069 318 A CA 0.398 52.459 52.037 0.041 0.000 0.763 318 A CB -0.064 18.955 19.000 0.032 0.000 1.001 318 A HN 0.990 nan 8.150 nan 0.000 0.498 319 T N 0.385 114.977 114.554 0.063 0.000 3.019 319 T HA 0.366 4.720 4.350 0.007 0.000 0.247 319 T C 1.095 175.831 174.700 0.060 0.000 0.992 319 T CA 0.724 62.853 62.100 0.047 0.000 1.036 319 T CB -0.524 68.366 68.868 0.037 0.000 1.063 319 T HN 1.024 nan 8.240 nan 0.000 0.476 320 G N 2.188 111.076 108.800 0.147 0.000 2.508 320 G HA2 0.608 4.572 3.960 0.007 0.000 0.278 320 G HA3 0.608 4.572 3.960 0.007 0.000 0.278 320 G C -0.149 174.835 174.900 0.140 0.000 1.389 320 G CA -0.715 44.525 45.100 0.232 0.000 1.050 320 G HN 0.751 nan 8.290 nan 0.000 0.522 321 L N -2.631 118.687 121.223 0.158 0.000 2.376 321 L HA 0.703 5.048 4.340 0.007 0.000 0.267 321 L C 0.804 177.711 176.870 0.062 0.000 1.035 321 L CA -1.315 53.569 54.840 0.073 0.000 0.800 321 L CB 0.925 43.007 42.059 0.039 0.000 1.290 321 L HN 0.431 nan 8.230 nan 0.000 0.462 322 R N 1.569 122.075 120.500 0.010 0.000 2.480 322 R HA -0.038 4.306 4.340 0.007 0.000 0.303 322 R C -0.430 175.905 176.300 0.059 0.000 0.985 322 R CA 0.046 56.156 56.100 0.016 0.000 1.051 322 R CB -0.038 30.252 30.300 -0.017 0.000 0.935 322 R HN 0.728 nan 8.270 nan 0.000 0.410 323 N N 5.384 124.113 118.700 0.049 0.000 2.415 323 N HA 0.107 4.852 4.740 0.007 0.000 0.246 323 N C -0.920 174.615 175.510 0.042 0.000 1.078 323 N CA -0.200 52.877 53.050 0.045 0.000 0.942 323 N CB 0.432 38.919 38.487 0.000 0.000 1.140 323 N HN 0.539 nan 8.380 nan 0.000 0.501 324 I N 5.340 125.955 120.570 0.076 0.000 2.778 324 I HA 0.263 4.437 4.170 0.007 0.000 0.285 324 I C -1.531 174.587 176.117 0.001 0.000 1.236 324 I CA -1.548 59.787 61.300 0.057 0.000 1.089 324 I CB 1.419 39.495 38.000 0.127 0.000 1.601 324 I HN 0.339 nan 8.210 nan 0.000 0.573 325 P HA -0.090 nan 4.420 nan 0.000 0.222 325 P C 1.099 178.369 177.300 -0.050 0.000 1.147 325 P CA 0.854 63.919 63.100 -0.059 0.000 0.790 325 P CB 0.150 31.816 31.700 -0.057 0.000 0.780 326 S N -0.031 115.651 115.700 -0.030 0.000 3.243 326 S HA -0.238 4.236 4.470 0.007 0.000 0.333 326 S C 0.600 175.180 174.600 -0.032 0.000 0.913 326 S CA 0.702 58.886 58.200 -0.026 0.000 1.310 326 S CB -1.571 61.613 63.200 -0.025 0.000 0.894 326 S HN 0.285 nan 8.310 nan 0.000 0.498 327 R N -0.435 120.047 120.500 -0.030 0.000 2.652 327 R HA 0.890 5.234 4.340 0.007 0.000 0.272 327 R C 0.291 176.577 176.300 -0.024 0.000 1.162 327 R CA 0.317 56.398 56.100 -0.030 0.000 1.199 327 R CB -0.356 29.927 30.300 -0.029 0.000 1.166 327 R HN 1.753 nan 8.270 nan 0.000 0.597 328 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 328 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 328 Q CA 0.000 nan 55.803 nan 0.000 1.022 328 Q CB 0.000 nan 28.738 nan 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481