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 1ruy_1_H DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETPNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHNTKG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQNL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIIISNAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PAR 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 0.000 176.298 176.300 -0.003 0.000 2.045 5 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N 1.063 115.615 114.554 -0.004 0.000 2.907 6 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 6 T C -1.128 173.569 174.700 -0.005 0.000 1.043 6 T CA -0.644 61.453 62.100 -0.004 0.000 1.003 6 T CB 1.757 70.621 68.868 -0.006 0.000 1.084 6 T HN 0.227 nan 8.240 nan 0.000 0.483 7 L N 2.316 123.537 121.223 -0.004 0.000 2.441 7 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 7 L C -1.244 175.623 176.870 -0.005 0.000 0.973 7 L CA -0.422 54.416 54.840 -0.004 0.000 0.842 7 L CB 0.574 42.633 42.059 -0.001 0.000 1.239 7 L HN 0.829 nan 8.230 nan 0.000 0.406 8 C N 4.629 123.924 119.300 -0.009 0.000 2.454 8 C HA 0.648 5.108 4.460 -0.000 0.000 0.336 8 C C 0.173 175.157 174.990 -0.010 0.000 1.189 8 C CA -0.963 58.048 59.018 -0.013 0.000 1.877 8 C CB 1.329 29.054 27.740 -0.025 0.000 2.348 8 C HN 0.694 nan 8.230 nan 0.000 0.508 9 I N 2.138 122.704 120.570 -0.006 0.000 2.382 9 I HA 0.600 4.770 4.170 -0.000 0.000 0.286 9 I C 0.603 176.717 176.117 -0.005 0.000 1.002 9 I CA 0.502 61.807 61.300 0.007 0.000 1.135 9 I CB 1.124 39.140 38.000 0.026 0.000 1.288 9 I HN 0.896 nan 8.210 nan 0.000 0.448 10 G N 5.062 113.850 108.800 -0.020 0.000 3.022 10 G HA2 0.713 4.673 3.960 -0.000 0.000 0.284 10 G HA3 0.713 4.673 3.960 -0.000 0.000 0.284 10 G C -1.815 173.086 174.900 0.002 0.000 1.375 10 G CA -0.447 44.585 45.100 -0.115 0.000 0.902 10 G HN 0.481 nan 8.290 nan 0.000 0.538 11 Y N -2.155 118.165 120.300 0.033 0.000 2.545 11 Y HA 0.733 5.283 4.550 -0.000 0.000 0.348 11 Y C 0.022 175.967 175.900 0.074 0.000 1.002 11 Y CA -1.630 56.505 58.100 0.058 0.000 1.039 11 Y CB 0.629 39.119 38.460 0.051 0.000 1.271 11 Y HN 0.818 nan 8.280 nan 0.000 0.467 12 H N 1.308 120.520 119.070 0.237 0.000 2.964 12 H HA 0.520 5.075 4.556 -0.000 0.000 0.368 12 H C -0.765 174.683 175.328 0.201 0.000 1.212 12 H CA 0.922 57.072 56.048 0.170 0.000 1.421 12 H CB 0.446 30.305 29.762 0.162 0.000 1.385 12 H HN 1.089 nan 8.280 nan 0.000 0.614 13 A N 2.969 125.210 122.820 -0.965 0.000 2.597 13 A HA 0.500 4.820 4.320 -0.000 0.000 0.292 13 A C -1.315 175.855 177.584 -0.690 0.000 1.057 13 A CA -0.351 51.351 52.037 -0.558 0.000 0.674 13 A CB 1.198 20.078 19.000 -0.200 0.000 1.278 13 A HN 1.085 nan 8.150 nan 0.000 0.416 14 N N -0.557 117.966 118.700 -0.294 0.000 3.449 14 N HA 0.265 5.005 4.740 -0.000 0.000 0.312 14 N C -0.436 175.030 175.510 -0.073 0.000 1.557 14 N CA -0.167 52.803 53.050 -0.134 0.000 0.864 14 N CB 0.112 38.597 38.487 -0.003 0.000 1.799 14 N HN 0.445 nan 8.380 nan 0.000 0.554 15 N N -1.022 117.653 118.700 -0.041 0.000 2.362 15 N HA 0.024 4.763 4.740 -0.000 0.000 0.204 15 N C -0.341 175.147 175.510 -0.037 0.000 1.166 15 N CA -0.166 52.864 53.050 -0.033 0.000 0.831 15 N CB -0.294 38.181 38.487 -0.019 0.000 1.008 15 N HN 0.523 nan 8.380 nan 0.000 0.472 16 S N 0.445 116.113 115.700 -0.053 0.000 2.568 16 S HA 0.133 4.603 4.470 -0.000 0.000 0.282 16 S C 0.996 175.572 174.600 -0.041 0.000 1.338 16 S CA 0.114 58.278 58.200 -0.060 0.000 1.045 16 S CB 0.450 63.590 63.200 -0.101 0.000 0.873 16 S HN 0.487 nan 8.310 nan 0.000 0.516 17 T N 0.483 115.017 114.554 -0.033 0.000 3.040 17 T HA 0.242 4.591 4.350 -0.000 0.000 0.266 17 T C -0.254 174.433 174.700 -0.021 0.000 1.005 17 T CA -0.543 61.543 62.100 -0.024 0.000 0.906 17 T CB -0.188 68.669 68.868 -0.019 0.000 1.082 17 T HN 0.510 nan 8.240 nan 0.000 0.531 18 D N 4.063 124.448 120.400 -0.024 0.000 2.506 18 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 18 D C 0.518 176.810 176.300 -0.013 0.000 1.143 18 D CA 0.907 54.897 54.000 -0.017 0.000 0.871 18 D CB 0.917 41.707 40.800 -0.016 0.000 1.190 18 D HN 0.543 nan 8.370 nan 0.000 0.459 19 T N -1.851 112.697 114.554 -0.011 0.000 2.900 19 T HA 0.690 5.040 4.350 -0.000 0.000 0.295 19 T C -0.224 174.470 174.700 -0.011 0.000 1.044 19 T CA -0.944 61.150 62.100 -0.010 0.000 0.995 19 T CB 1.516 70.376 68.868 -0.012 0.000 1.072 19 T HN 0.253 nan 8.240 nan 0.000 0.473 20 V N -1.380 118.528 119.914 -0.011 0.000 3.114 20 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 20 V C -1.563 174.521 176.094 -0.017 0.000 1.168 20 V CA -1.047 61.245 62.300 -0.014 0.000 1.015 20 V CB 2.261 34.078 31.823 -0.010 0.000 1.050 20 V HN 0.959 nan 8.190 nan 0.000 0.433 21 D N 1.640 122.028 120.400 -0.021 0.000 2.272 21 D HA 0.772 5.412 4.640 -0.000 0.000 0.247 21 D C -0.104 176.183 176.300 -0.021 0.000 0.990 21 D CA 0.160 54.147 54.000 -0.022 0.000 0.931 21 D CB 2.248 43.032 40.800 -0.026 0.000 1.195 21 D HN 1.104 nan 8.370 nan 0.000 0.477 22 T N -3.606 110.936 114.554 -0.020 0.000 2.841 22 T HA 0.293 4.643 4.350 -0.000 0.000 0.296 22 T C 1.178 175.867 174.700 -0.018 0.000 1.166 22 T CA -0.715 61.373 62.100 -0.019 0.000 1.007 22 T CB 0.744 69.602 68.868 -0.017 0.000 1.253 22 T HN -0.025 nan 8.240 nan 0.000 0.511 23 V N 1.044 120.948 119.914 -0.017 0.000 2.282 23 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 23 V C 2.470 178.556 176.094 -0.014 0.000 1.057 23 V CA 1.984 64.275 62.300 -0.016 0.000 1.032 23 V CB -1.087 30.728 31.823 -0.014 0.000 0.645 23 V HN 0.758 nan 8.190 nan 0.000 0.447 24 L N -1.213 120.001 121.223 -0.014 0.000 2.307 24 L HA 0.196 4.536 4.340 -0.000 0.000 0.211 24 L C 1.054 177.917 176.870 -0.012 0.000 1.099 24 L CA 0.610 55.443 54.840 -0.012 0.000 0.816 24 L CB 0.112 42.164 42.059 -0.012 0.000 0.952 24 L HN 0.401 nan 8.230 nan 0.000 0.455 25 E N 0.337 120.529 120.200 -0.013 0.000 2.308 25 E HA 0.329 4.679 4.350 -0.000 0.000 0.275 25 E C -1.173 175.419 176.600 -0.014 0.000 0.890 25 E CA -0.637 55.755 56.400 -0.013 0.000 0.754 25 E CB 1.849 31.542 29.700 -0.012 0.000 1.207 25 E HN -0.050 nan 8.360 nan 0.000 0.426 26 K N 2.124 122.516 120.400 -0.013 0.000 2.123 26 K HA 0.301 4.621 4.320 -0.000 0.000 0.248 26 K C -0.403 176.189 176.600 -0.013 0.000 0.969 26 K CA -0.866 55.412 56.287 -0.015 0.000 0.882 26 K CB 0.796 33.287 32.500 -0.015 0.000 1.080 26 K HN 0.640 nan 8.250 nan 0.000 0.441 27 N N 0.604 119.296 118.700 -0.014 0.000 2.641 27 N HA -0.167 4.573 4.740 -0.000 0.000 0.267 27 N C -1.693 173.810 175.510 -0.011 0.000 1.087 27 N CA 0.188 53.230 53.050 -0.013 0.000 0.731 27 N CB -0.681 37.799 38.487 -0.012 0.000 0.886 27 N HN 0.268 nan 8.380 nan 0.000 0.547 28 V N 2.003 121.910 119.914 -0.011 0.000 2.347 28 V HA 0.337 4.457 4.120 -0.000 0.000 0.280 28 V C 0.722 176.811 176.094 -0.008 0.000 1.021 28 V CA -0.546 61.748 62.300 -0.010 0.000 0.847 28 V CB 1.615 33.431 31.823 -0.011 0.000 0.990 28 V HN 0.417 nan 8.190 nan 0.000 0.444 29 T N 5.310 119.860 114.554 -0.008 0.000 2.870 29 T HA 0.428 4.778 4.350 -0.000 0.000 0.300 29 T C 0.032 174.730 174.700 -0.004 0.000 0.989 29 T CA -0.032 62.063 62.100 -0.008 0.000 1.139 29 T CB 1.028 69.891 68.868 -0.009 0.000 0.920 29 T HN 0.390 nan 8.240 nan 0.000 0.537 30 V N 2.768 122.681 119.914 -0.002 0.000 3.019 30 V HA 0.414 4.534 4.120 -0.000 0.000 0.317 30 V C 1.598 177.692 176.094 -0.000 0.000 1.094 30 V CA -0.690 61.618 62.300 0.013 0.000 1.000 30 V CB 1.964 33.802 31.823 0.024 0.000 1.060 30 V HN 1.053 nan 8.190 nan 0.000 0.443 31 T N -1.539 113.040 114.554 0.042 0.000 3.009 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.258 31 T C 0.333 174.803 174.700 -0.384 0.000 1.063 31 T CA 0.871 62.942 62.100 -0.048 0.000 1.139 31 T CB -0.143 68.874 68.868 0.249 0.000 0.890 31 T HN 0.745 nan 8.240 nan 0.000 0.471 32 H N 0.392 119.496 119.070 0.057 0.000 3.038 32 H HA 0.685 5.241 4.556 -0.000 0.000 0.362 32 H C -0.839 174.501 175.328 0.021 0.000 1.167 32 H CA -0.568 55.502 56.048 0.036 0.000 1.197 32 H CB 2.095 31.873 29.762 0.026 0.000 1.840 32 H HN 0.394 nan 8.280 nan 0.000 0.540 33 S N 0.515 116.287 115.700 0.120 0.000 2.588 33 S HA 0.708 5.178 4.470 -0.000 0.000 0.269 33 S C -1.198 173.436 174.600 0.058 0.000 1.157 33 S CA -0.744 57.498 58.200 0.071 0.000 0.824 33 S CB 1.213 64.436 63.200 0.040 0.000 1.126 33 S HN 0.848 nan 8.310 nan 0.000 0.464 34 V N -0.552 119.388 119.914 0.045 0.000 2.588 34 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 34 V C -0.355 175.761 176.094 0.037 0.000 1.042 34 V CA -0.823 61.502 62.300 0.041 0.000 0.877 34 V CB 1.247 33.095 31.823 0.043 0.000 0.996 34 V HN 1.061 nan 8.190 nan 0.000 0.425 35 N N 3.142 121.863 118.700 0.035 0.000 2.458 35 N HA 0.428 5.168 4.740 -0.000 0.000 0.270 35 N C 0.357 175.901 175.510 0.058 0.000 1.102 35 N CA -0.654 52.416 53.050 0.034 0.000 0.967 35 N CB 1.281 39.785 38.487 0.028 0.000 1.078 35 N HN 0.837 nan 8.380 nan 0.000 0.471 36 L N 2.935 124.202 121.223 0.073 0.000 2.616 36 L HA 0.207 4.547 4.340 -0.000 0.000 0.229 36 L C 0.040 177.037 176.870 0.211 0.000 1.110 36 L CA -0.056 54.877 54.840 0.156 0.000 0.884 36 L CB 0.207 42.391 42.059 0.209 0.000 1.115 36 L HN 0.528 nan 8.230 nan 0.000 0.481 37 L N 1.126 122.416 121.223 0.111 0.000 2.265 37 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 37 L C -0.016 176.908 176.870 0.090 0.000 1.033 37 L CA -0.246 54.658 54.840 0.107 0.000 0.814 37 L CB 0.999 43.068 42.059 0.017 0.000 1.203 37 L HN -0.095 nan 8.230 nan 0.000 0.423 38 E N 3.073 123.341 120.200 0.113 0.000 2.259 38 E HA 0.273 4.622 4.350 -0.000 0.000 0.281 38 E C -0.535 176.123 176.600 0.097 0.000 1.027 38 E CA -0.032 56.423 56.400 0.091 0.000 0.838 38 E CB 0.872 30.628 29.700 0.093 0.000 1.066 38 E HN 0.620 nan 8.360 nan 0.000 0.401 39 D N 1.846 122.293 120.400 0.078 0.000 2.636 39 D HA 0.136 4.775 4.640 -0.000 0.000 0.270 39 D C -0.842 175.501 176.300 0.071 0.000 1.430 39 D CA -0.412 53.640 54.000 0.087 0.000 0.796 39 D CB -0.158 40.676 40.800 0.057 0.000 1.117 39 D HN 0.108 nan 8.370 nan 0.000 0.480 40 S N 0.038 115.777 115.700 0.065 0.000 2.526 40 S HA 0.659 5.129 4.470 -0.000 0.000 0.293 40 S C -0.960 173.682 174.600 0.070 0.000 1.092 40 S CA -0.737 57.465 58.200 0.003 0.000 0.980 40 S CB 1.447 64.634 63.200 -0.021 0.000 1.048 40 S HN 0.589 nan 8.310 nan 0.000 0.483 41 H N -0.461 118.627 119.070 0.030 0.000 2.985 41 H HA 0.612 5.168 4.556 -0.000 0.000 0.360 41 H C -0.568 174.765 175.328 0.008 0.000 1.221 41 H CA -1.147 54.917 56.048 0.028 0.000 1.121 41 H CB 0.600 30.393 29.762 0.052 0.000 1.854 41 H HN 0.616 nan 8.280 nan 0.000 0.551 45 K N 0.405 120.843 120.400 0.063 0.000 2.426 45 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 45 K C -0.742 175.890 176.600 0.054 0.000 0.941 45 K CA -0.871 55.428 56.287 0.020 0.000 0.808 45 K CB 2.659 35.112 32.500 -0.080 0.000 1.265 45 K HN -0.009 nan 8.250 nan 0.000 0.432 46 L N 2.837 124.111 121.223 0.085 0.000 2.268 46 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 46 L C -0.332 176.633 176.870 0.158 0.000 1.064 46 L CA -0.681 54.238 54.840 0.133 0.000 0.824 46 L CB 0.413 42.556 42.059 0.140 0.000 1.202 46 L HN 0.632 nan 8.230 nan 0.000 0.433 47 c N 2.388 121.092 118.600 0.173 0.000 2.547 47 c HA 0.621 5.190 4.570 -0.000 0.000 0.411 47 c C 0.894 175.098 174.090 0.190 0.000 1.424 47 c CA -0.814 55.604 56.329 0.149 0.000 1.848 47 c CB 1.779 44.354 42.510 0.108 0.000 2.062 47 c HN 0.864 nan 8.230 nan 0.000 0.504 48 R N 0.392 120.965 120.500 0.120 0.000 2.601 48 R HA 0.556 4.896 4.340 -0.000 0.000 0.220 48 R C 1.097 177.470 176.300 0.123 0.000 1.329 48 R CA 0.202 56.367 56.100 0.108 0.000 1.043 48 R CB -0.821 29.500 30.300 0.035 0.000 1.807 48 R HN 0.926 nan 8.270 nan 0.000 0.537 49 G N -0.453 108.365 108.800 0.030 0.000 2.435 49 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.341 49 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.341 49 G C 1.020 175.922 174.900 0.004 0.000 0.816 49 G CA 1.343 46.449 45.100 0.010 0.000 0.790 49 G HN 1.350 nan 8.290 nan 0.000 0.503 50 G N -1.757 107.050 108.800 0.012 0.000 2.179 50 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 50 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 50 G C 0.236 175.133 174.900 -0.004 0.000 1.010 50 G CA 0.547 45.650 45.100 0.006 0.000 0.736 50 G HN 1.084 nan 8.290 nan 0.000 0.513 51 I N 0.389 120.956 120.570 -0.004 0.000 2.465 51 I HA 0.636 4.805 4.170 -0.000 0.000 0.291 51 I C 0.743 176.840 176.117 -0.033 0.000 1.014 51 I CA -0.858 60.427 61.300 -0.024 0.000 1.093 51 I CB 1.962 39.935 38.000 -0.044 0.000 1.267 51 I HN 0.229 nan 8.210 nan 0.000 0.431 52 A N 8.198 130.987 122.820 -0.052 0.000 2.425 52 A HA 0.529 4.849 4.320 -0.000 0.000 0.242 52 A C -2.387 175.084 177.584 -0.188 0.000 1.077 52 A CA -0.884 51.095 52.037 -0.097 0.000 0.781 52 A CB -0.339 18.613 19.000 -0.080 0.000 1.020 52 A HN 0.451 nan 8.150 nan 0.000 0.494 53 P HA 0.322 nan 4.420 nan 0.000 0.282 53 P C -0.918 176.142 177.300 -0.401 0.000 1.259 53 P CA -0.517 62.179 63.100 -0.672 0.000 0.826 53 P CB 1.030 31.875 31.700 -1.425 0.000 1.064 54 L N 2.055 123.029 121.223 -0.415 0.000 2.295 54 L HA 0.293 4.633 4.340 -0.000 0.000 0.288 54 L C 0.066 176.651 176.870 -0.476 0.000 1.079 54 L CA -0.169 54.386 54.840 -0.474 0.000 0.830 54 L CB 0.054 41.626 42.059 -0.812 0.000 1.200 54 L HN 0.208 nan 8.230 nan 0.000 0.438 55 Q N 4.263 123.851 119.800 -0.353 0.000 2.406 55 Q HA 0.269 4.609 4.340 -0.000 0.000 0.242 55 Q C 0.192 176.016 176.000 -0.293 0.000 1.036 55 Q CA 0.318 55.958 55.803 -0.272 0.000 0.904 55 Q CB 0.719 29.349 28.738 -0.181 0.000 1.244 55 Q HN 0.869 nan 8.270 nan 0.000 0.478 56 L N 2.759 123.787 121.223 -0.326 0.000 2.376 56 L HA 0.061 4.401 4.340 -0.000 0.000 0.219 56 L C 1.495 178.262 176.870 -0.173 0.000 1.133 56 L CA 0.626 55.284 54.840 -0.304 0.000 0.816 56 L CB -0.803 41.074 42.059 -0.304 0.000 0.933 56 L HN 0.981 nan 8.230 nan 0.000 0.449 57 G N 1.821 110.537 108.800 -0.140 0.000 2.634 57 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.318 57 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.318 57 G C 0.985 175.846 174.900 -0.065 0.000 1.207 57 G CA 0.728 45.775 45.100 -0.088 0.000 0.987 57 G HN 0.375 nan 8.290 nan 0.000 0.547 58 K N 0.985 121.357 120.400 -0.047 0.000 2.525 58 K HA 0.195 4.515 4.320 -0.000 0.000 0.192 58 K C 0.896 177.481 176.600 -0.025 0.000 1.029 58 K CA 1.112 57.381 56.287 -0.029 0.000 1.029 58 K CB -0.819 31.671 32.500 -0.016 0.000 0.814 58 K HN 0.538 nan 8.250 nan 0.000 0.503 59 c N 2.219 120.796 118.600 -0.037 0.000 2.349 59 c HA 0.464 5.033 4.570 -0.000 0.000 0.361 59 c C 0.262 174.330 174.090 -0.035 0.000 1.189 59 c CA -0.902 55.415 56.329 -0.020 0.000 2.155 59 c CB 1.072 43.581 42.510 -0.002 0.000 2.336 59 c HN 0.675 nan 8.230 nan 0.000 0.540 60 N N -0.429 118.268 118.700 -0.005 0.000 2.545 60 N HA 0.506 5.246 4.740 -0.000 0.000 0.289 60 N C 0.198 175.744 175.510 0.060 0.000 1.279 60 N CA -0.815 52.235 53.050 0.000 0.000 0.824 60 N CB 0.151 38.645 38.487 0.012 0.000 1.395 60 N HN 0.324 nan 8.380 nan 0.000 0.526 61 I N 0.126 120.744 120.570 0.080 0.000 2.185 61 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 61 I C 2.342 178.537 176.117 0.130 0.000 1.088 61 I CA 2.179 63.572 61.300 0.156 0.000 1.347 61 I CB -0.922 37.081 38.000 0.005 0.000 1.041 61 I HN 0.805 nan 8.210 nan 0.000 0.415 62 A N 0.308 123.177 122.820 0.083 0.000 1.865 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 62 A C 2.530 180.112 177.584 -0.003 0.000 1.191 62 A CA 2.086 54.095 52.037 -0.046 0.000 0.623 62 A CB -1.653 17.142 19.000 -0.342 0.000 0.826 62 A HN 0.460 nan 8.150 nan 0.000 0.444 63 G N -1.786 107.028 108.800 0.023 0.000 2.442 63 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 63 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 63 G C 1.350 176.330 174.900 0.134 0.000 1.141 63 G CA 1.221 46.362 45.100 0.068 0.000 0.763 63 G HN 0.702 nan 8.290 nan 0.000 0.554 64 W N 1.289 122.547 121.300 -0.070 0.000 2.380 64 W HA 0.071 4.731 4.660 -0.000 0.000 0.317 64 W C 2.284 178.764 176.519 -0.064 0.000 1.196 64 W CA 1.135 58.433 57.345 -0.078 0.000 1.307 64 W CB -0.737 28.637 29.460 -0.143 0.000 1.157 64 W HN 0.120 nan 8.180 nan 0.000 0.483 65 L N 0.285 121.318 121.223 -0.318 0.000 2.046 65 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 65 L C 2.553 179.328 176.870 -0.159 0.000 1.077 65 L CA 1.238 55.767 54.840 -0.518 0.000 0.747 65 L CB -1.001 40.769 42.059 -0.482 0.000 0.896 65 L HN 0.056 nan 8.230 nan 0.000 0.432 66 L N -0.462 120.683 121.223 -0.131 0.000 2.240 66 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 66 L C 1.226 178.057 176.870 -0.066 0.000 1.106 66 L CA 0.772 55.477 54.840 -0.224 0.000 0.793 66 L CB -0.545 41.144 42.059 -0.616 0.000 0.927 66 L HN 0.532 nan 8.230 nan 0.000 0.446 67 G N 1.194 110.014 108.800 0.033 0.000 2.270 67 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 67 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 67 G C 0.007 174.999 174.900 0.153 0.000 1.079 67 G CA -0.178 44.977 45.100 0.091 0.000 0.807 67 G HN 0.353 nan 8.290 nan 0.000 0.492 68 N N 0.459 119.270 118.700 0.186 0.000 2.356 68 N HA 0.085 4.825 4.740 -0.000 0.000 0.252 68 N C -0.469 175.077 175.510 0.060 0.000 1.241 68 N CA -0.436 52.700 53.050 0.144 0.000 0.861 68 N CB 1.012 39.573 38.487 0.123 0.000 1.075 68 N HN 0.093 nan 8.380 nan 0.000 0.461 69 P HA -0.091 nan 4.420 nan 0.000 0.220 69 P C 0.274 177.656 177.300 0.136 0.000 1.144 69 P CA 1.150 64.275 63.100 0.043 0.000 0.800 69 P CB 0.265 32.017 31.700 0.087 0.000 0.772 70 E N -1.784 118.481 120.200 0.109 0.000 2.476 70 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 70 E C 0.334 176.983 176.600 0.082 0.000 1.064 70 E CA 0.274 56.739 56.400 0.108 0.000 0.866 70 E CB -0.415 29.326 29.700 0.068 0.000 0.952 70 E HN 0.299 nan 8.360 nan 0.000 0.492 71 c N 0.472 119.119 118.600 0.079 0.000 3.115 71 c HA 0.209 4.779 4.570 -0.000 0.000 0.277 71 c C 1.475 175.607 174.090 0.071 0.000 1.460 71 c CA -0.875 55.497 56.329 0.070 0.000 1.789 71 c CB -0.315 42.252 42.510 0.095 0.000 2.674 71 c HN 0.196 nan 8.230 nan 0.000 0.582 72 D N 1.764 122.201 120.400 0.062 0.000 2.203 72 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 72 D C 1.976 178.305 176.300 0.048 0.000 0.997 72 D CA 1.138 55.161 54.000 0.040 0.000 0.863 72 D CB -0.124 40.693 40.800 0.028 0.000 0.928 72 D HN 0.475 nan 8.370 nan 0.000 0.458 73 L N -0.027 121.223 121.223 0.046 0.000 2.081 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 73 L C 2.156 179.040 176.870 0.024 0.000 1.080 73 L CA 0.841 55.697 54.840 0.026 0.000 0.754 73 L CB -0.252 41.809 42.059 0.005 0.000 0.893 73 L HN 0.129 nan 8.230 nan 0.000 0.433 74 L N -1.241 120.005 121.223 0.038 0.000 2.492 74 L HA -0.110 4.230 4.340 -0.000 0.000 0.223 74 L C 2.300 179.276 176.870 0.177 0.000 1.132 74 L CA 0.078 54.953 54.840 0.058 0.000 0.850 74 L CB -0.319 41.758 42.059 0.031 0.000 0.966 74 L HN 0.236 nan 8.230 nan 0.000 0.454 75 L N 0.245 121.554 121.223 0.142 0.000 2.051 75 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 75 L C 2.605 179.571 176.870 0.159 0.000 1.076 75 L CA 2.172 57.092 54.840 0.134 0.000 0.758 75 L CB -0.970 41.111 42.059 0.037 0.000 0.890 75 L HN 0.482 nan 8.230 nan 0.000 0.433 76 T N -4.028 110.602 114.554 0.127 0.000 3.129 76 T HA 0.162 4.512 4.350 -0.000 0.000 0.251 76 T C 0.516 175.314 174.700 0.165 0.000 1.117 76 T CA -0.254 61.924 62.100 0.130 0.000 1.034 76 T CB -0.340 68.577 68.868 0.082 0.000 0.968 76 T HN -0.032 nan 8.240 nan 0.000 0.526 77 V N 2.982 123.014 119.914 0.198 0.000 2.498 77 V HA 0.491 4.611 4.120 -0.000 0.000 0.279 77 V C 0.933 177.212 176.094 0.310 0.000 1.048 77 V CA 0.077 62.491 62.300 0.189 0.000 0.967 77 V CB 1.254 33.133 31.823 0.093 0.000 0.988 77 V HN 0.653 nan 8.190 nan 0.000 0.473 78 S N 0.937 116.771 115.700 0.223 0.000 2.911 78 S HA 0.274 4.744 4.470 -0.000 0.000 0.261 78 S C 0.140 174.673 174.600 -0.112 0.000 1.021 78 S CA 0.178 58.446 58.200 0.114 0.000 1.222 78 S CB 0.381 63.759 63.200 0.296 0.000 1.171 78 S HN 0.996 nan 8.310 nan 0.000 0.669 79 S N 0.437 116.134 115.700 -0.006 0.000 2.533 79 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 79 S C -1.356 173.214 174.600 -0.051 0.000 1.143 79 S CA -0.860 57.148 58.200 -0.320 0.000 0.891 79 S CB 0.883 63.944 63.200 -0.231 0.000 1.105 79 S HN 0.999 nan 8.310 nan 0.000 0.468 80 W N 0.464 121.666 121.300 -0.163 0.000 3.066 80 W HA 0.669 5.329 4.660 -0.000 0.000 0.330 80 W C 0.373 176.811 176.519 -0.134 0.000 1.253 80 W CA -0.319 56.914 57.345 -0.188 0.000 1.187 80 W CB 0.456 29.761 29.460 -0.259 0.000 1.434 80 W HN 0.720 nan 8.180 nan 0.000 0.572 81 S N -0.238 115.485 115.700 0.038 0.000 2.486 81 S HA 0.326 4.796 4.470 -0.000 0.000 0.220 81 S C -0.210 174.584 174.600 0.323 0.000 1.011 81 S CA 1.016 59.271 58.200 0.091 0.000 0.921 81 S CB -0.478 62.791 63.200 0.115 0.000 0.785 81 S HN 1.024 nan 8.310 nan 0.000 0.517 82 Y N -1.770 118.682 120.300 0.252 0.000 2.661 82 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 82 Y C -1.696 174.217 175.900 0.021 0.000 1.186 82 Y CA -1.839 56.367 58.100 0.177 0.000 1.137 82 Y CB 0.188 38.668 38.460 0.034 0.000 1.354 82 Y HN -0.026 nan 8.280 nan 0.000 0.469 83 I N 2.948 123.528 120.570 0.017 0.000 2.385 83 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 83 I C -0.737 175.302 176.117 -0.129 0.000 0.988 83 I CA -1.336 59.785 61.300 -0.297 0.000 1.265 83 I CB 1.678 39.419 38.000 -0.431 0.000 1.388 83 I HN 0.491 nan 8.210 nan 0.000 0.480 84 V N 5.837 125.618 119.914 -0.220 0.000 2.444 84 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 84 V C -0.192 175.807 176.094 -0.159 0.000 1.022 84 V CA -0.653 61.575 62.300 -0.120 0.000 0.850 84 V CB 1.575 33.352 31.823 -0.077 0.000 0.992 84 V HN 0.702 nan 8.190 nan 0.000 0.426 85 E N 2.046 122.176 120.200 -0.117 0.000 2.212 85 E HA 0.687 5.037 4.350 -0.000 0.000 0.270 85 E C -0.334 176.223 176.600 -0.073 0.000 0.956 85 E CA -0.481 55.856 56.400 -0.105 0.000 0.825 85 E CB 2.470 32.116 29.700 -0.090 0.000 1.167 85 E HN 0.839 nan 8.360 nan 0.000 0.400 86 T N -1.799 112.718 114.554 -0.061 0.000 2.905 86 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 86 T C -2.267 172.416 174.700 -0.029 0.000 1.031 86 T CA -1.943 60.132 62.100 -0.041 0.000 1.002 86 T CB 1.491 70.336 68.868 -0.038 0.000 1.200 86 T HN 0.060 nan 8.240 nan 0.000 0.560 87 P HA 0.160 nan 4.420 nan 0.000 0.234 87 P C 0.133 177.426 177.300 -0.012 0.000 1.167 87 P CA 0.653 63.746 63.100 -0.011 0.000 0.763 87 P CB -0.180 31.518 31.700 -0.003 0.000 0.835 88 N N -1.747 116.943 118.700 -0.016 0.000 2.338 88 N HA 0.115 4.855 4.740 -0.000 0.000 0.251 88 N C -0.564 174.934 175.510 -0.020 0.000 1.199 88 N CA -0.070 52.971 53.050 -0.015 0.000 0.879 88 N CB 0.308 38.787 38.487 -0.013 0.000 1.159 88 N HN -0.176 nan 8.380 nan 0.000 0.514 89 S N 0.900 116.586 115.700 -0.025 0.000 3.869 89 S HA 0.105 4.575 4.470 -0.000 0.000 0.241 89 S C 0.101 174.689 174.600 -0.019 0.000 1.363 89 S CA -0.409 57.774 58.200 -0.029 0.000 0.894 89 S CB 0.192 63.367 63.200 -0.041 0.000 1.519 89 S HN 0.264 nan 8.310 nan 0.000 0.470 90 D N 1.427 121.819 120.400 -0.014 0.000 2.388 90 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 90 D C 0.015 176.310 176.300 -0.008 0.000 1.035 90 D CA 0.180 54.173 54.000 -0.011 0.000 0.875 90 D CB 0.036 40.831 40.800 -0.008 0.000 0.984 90 D HN 0.484 nan 8.370 nan 0.000 0.508 91 N N 1.020 119.719 118.700 -0.002 0.000 2.402 91 N HA 0.281 5.021 4.740 -0.000 0.000 0.259 91 N C 0.557 176.074 175.510 0.013 0.000 1.167 91 N CA -0.387 52.669 53.050 0.011 0.000 0.949 91 N CB 1.298 39.797 38.487 0.020 0.000 1.212 91 N HN 0.073 nan 8.380 nan 0.000 0.493 92 G N 0.769 109.571 108.800 0.004 0.000 2.665 92 G HA2 0.042 4.002 3.960 -0.000 0.000 0.204 92 G HA3 0.042 4.002 3.960 -0.000 0.000 0.204 92 G C -0.182 174.724 174.900 0.010 0.000 1.883 92 G CA -0.258 44.828 45.100 -0.024 0.000 0.734 92 G HN 0.417 nan 8.290 nan 0.000 0.811 93 T N 0.296 114.832 114.554 -0.031 0.000 2.863 93 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 93 T C 1.544 176.345 174.700 0.168 0.000 0.973 93 T CA 0.117 62.236 62.100 0.032 0.000 0.994 93 T CB 0.145 68.962 68.868 -0.084 0.000 0.961 93 T HN 0.730 nan 8.240 nan 0.000 0.552 94 c N 1.805 120.518 118.600 0.189 0.000 2.419 94 c HA 0.100 4.670 4.570 -0.000 0.000 0.281 94 c C 1.087 175.253 174.090 0.128 0.000 1.336 94 c CA -0.723 55.651 56.329 0.075 0.000 1.770 94 c CB -1.801 40.679 42.510 -0.051 0.000 1.929 94 c HN 0.826 nan 8.230 nan 0.000 0.509 95 Y N 4.410 124.822 120.300 0.187 0.000 2.367 95 Y HA 0.412 4.962 4.550 -0.000 0.000 0.342 95 Y C -1.955 174.107 175.900 0.271 0.000 0.979 95 Y CA -2.949 55.292 58.100 0.235 0.000 1.161 95 Y CB 0.819 39.465 38.460 0.311 0.000 1.155 95 Y HN 0.126 nan 8.280 nan 0.000 0.503 96 P HA 0.135 nan 4.420 nan 0.000 0.261 96 P C -0.133 177.380 177.300 0.354 0.000 1.173 96 P CA 0.792 64.040 63.100 0.246 0.000 0.760 96 P CB 0.813 32.570 31.700 0.096 0.000 0.783 97 G N 1.634 110.593 108.800 0.266 0.000 2.313 97 G HA2 0.249 4.209 3.960 -0.000 0.000 0.296 97 G HA3 0.249 4.209 3.960 -0.000 0.000 0.296 97 G C -2.123 172.872 174.900 0.159 0.000 1.356 97 G CA -0.615 44.596 45.100 0.184 0.000 0.833 97 G HN 0.525 nan 8.290 nan 0.000 0.552 98 D N -0.593 119.845 120.400 0.063 0.000 2.198 98 D HA 0.540 5.180 4.640 -0.000 0.000 0.245 98 D C -0.996 175.348 176.300 0.074 0.000 1.079 98 D CA -0.501 53.535 54.000 0.061 0.000 0.854 98 D CB 1.172 41.975 40.800 0.006 0.000 1.148 98 D HN 0.239 nan 8.370 nan 0.000 0.456 99 F N 5.646 125.584 119.950 -0.020 0.000 2.313 99 F HA 0.288 4.815 4.527 -0.000 0.000 0.369 99 F C -0.079 175.721 175.800 -0.000 0.000 1.109 99 F CA -1.235 56.751 58.000 -0.023 0.000 1.132 99 F CB 0.371 39.274 39.000 -0.162 0.000 1.291 99 F HN 0.191 nan 8.300 nan 0.000 0.496 100 I N 5.443 126.072 120.570 0.098 0.000 2.710 100 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 100 I C 0.670 177.044 176.117 0.428 0.000 1.181 100 I CA 0.119 61.504 61.300 0.141 0.000 1.430 100 I CB -0.153 37.795 38.000 -0.086 0.000 1.367 100 I HN 0.642 nan 8.210 nan 0.000 0.577 101 D N 4.171 124.786 120.400 0.359 0.000 2.701 101 D HA -0.299 4.341 4.640 -0.000 0.000 0.235 101 D C 0.954 177.603 176.300 0.582 0.000 1.155 101 D CA 0.707 54.969 54.000 0.437 0.000 0.649 101 D CB -1.104 39.941 40.800 0.408 0.000 1.050 101 D HN 0.722 nan 8.370 nan 0.000 0.425 102 Y N 0.827 121.278 120.300 0.251 0.000 2.163 102 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 102 Y C 2.033 177.851 175.900 -0.136 0.000 1.136 102 Y CA 2.185 60.233 58.100 -0.087 0.000 1.147 102 Y CB 0.090 38.367 38.460 -0.304 0.000 0.987 102 Y HN -0.039 nan 8.280 nan 0.000 0.509 103 E N 0.339 120.446 120.200 -0.155 0.000 2.118 103 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 103 E C 2.097 178.594 176.600 -0.172 0.000 0.992 103 E CA 1.472 57.730 56.400 -0.236 0.000 0.804 103 E CB -0.248 29.415 29.700 -0.061 0.000 0.741 103 E HN 0.444 nan 8.360 nan 0.000 0.458 104 E N 0.098 120.301 120.200 0.005 0.000 2.077 104 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 104 E C 2.072 178.644 176.600 -0.046 0.000 0.989 104 E CA 0.612 57.072 56.400 0.099 0.000 0.800 104 E CB -0.302 29.601 29.700 0.339 0.000 0.746 104 E HN 0.188 nan 8.360 nan 0.000 0.452 105 L N 1.409 122.470 121.223 -0.269 0.000 2.046 105 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 105 L C 2.235 178.799 176.870 -0.511 0.000 1.077 105 L CA 1.651 56.031 54.840 -0.766 0.000 0.747 105 L CB -0.296 41.066 42.059 -1.162 0.000 0.896 105 L HN -0.051 nan 8.230 nan 0.000 0.432 106 R N -0.557 119.637 120.500 -0.510 0.000 2.083 106 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 106 R C 2.213 178.381 176.300 -0.221 0.000 1.137 106 R CA 1.533 57.392 56.100 -0.402 0.000 0.951 106 R CB -0.403 29.608 30.300 -0.482 0.000 0.851 106 R HN 0.383 nan 8.270 nan 0.000 0.434 107 E N 0.670 120.767 120.200 -0.172 0.000 2.085 107 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 107 E C 2.014 178.586 176.600 -0.048 0.000 0.994 107 E CA 1.377 57.729 56.400 -0.079 0.000 0.801 107 E CB 0.052 29.731 29.700 -0.036 0.000 0.743 107 E HN 0.171 nan 8.360 nan 0.000 0.453 108 Q N -0.263 119.494 119.800 -0.072 0.000 2.061 108 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 108 Q C 2.071 178.066 176.000 -0.008 0.000 0.984 108 Q CA 0.882 56.666 55.803 -0.032 0.000 0.846 108 Q CB -0.379 28.306 28.738 -0.088 0.000 0.902 108 Q HN 0.337 nan 8.270 nan 0.000 0.421 109 L N 0.777 121.971 121.223 -0.048 0.000 2.265 109 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 109 L C 2.092 179.038 176.870 0.127 0.000 1.117 109 L CA 1.203 56.077 54.840 0.057 0.000 0.782 109 L CB -1.131 40.942 42.059 0.025 0.000 0.914 109 L HN 0.129 nan 8.230 nan 0.000 0.441 110 S N -0.085 115.649 115.700 0.057 0.000 2.469 110 S HA -0.084 4.386 4.470 -0.000 0.000 0.238 110 S C 1.580 176.236 174.600 0.094 0.000 0.998 110 S CA 1.161 59.404 58.200 0.072 0.000 0.957 110 S CB -0.049 63.163 63.200 0.020 0.000 0.764 110 S HN 0.639 nan 8.310 nan 0.000 0.514 111 S N -0.136 115.618 115.700 0.091 0.000 2.663 111 S HA 0.343 4.812 4.470 -0.000 0.000 0.243 111 S C -0.101 174.546 174.600 0.079 0.000 1.009 111 S CA -0.551 57.693 58.200 0.073 0.000 0.988 111 S CB 0.345 63.577 63.200 0.054 0.000 0.896 111 S HN 0.058 nan 8.310 nan 0.000 0.502 112 V N 3.406 123.404 119.914 0.140 0.000 2.350 112 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 112 V C 1.133 177.212 176.094 -0.026 0.000 1.028 112 V CA -0.089 62.287 62.300 0.128 0.000 0.860 112 V CB 1.133 33.133 31.823 0.295 0.000 0.990 112 V HN 0.593 nan 8.190 nan 0.000 0.453 113 S N 2.384 117.914 115.700 -0.284 0.000 2.524 113 S HA 0.228 4.698 4.470 -0.000 0.000 0.216 113 S C 0.587 174.464 174.600 -1.204 0.000 0.987 113 S CA 0.328 58.135 58.200 -0.655 0.000 0.909 113 S CB 0.115 63.099 63.200 -0.360 0.000 0.781 113 S HN 1.140 nan 8.310 nan 0.000 0.521 114 S N 0.045 115.200 115.700 -0.909 0.000 2.645 114 S HA 0.664 5.134 4.470 -0.000 0.000 0.268 114 S C -1.325 173.134 174.600 -0.235 0.000 1.110 114 S CA -1.030 56.636 58.200 -0.890 0.000 0.823 114 S CB 0.398 63.285 63.200 -0.522 0.000 1.091 114 S HN 0.871 nan 8.310 nan 0.000 0.466 115 F N -0.897 119.085 119.950 0.054 0.000 2.715 115 F HA 0.927 5.454 4.527 -0.000 0.000 0.318 115 F C -1.248 174.682 175.800 0.216 0.000 1.141 115 F CA -1.464 56.651 58.000 0.190 0.000 0.950 115 F CB 0.596 39.792 39.000 0.327 0.000 1.374 115 F HN 0.619 nan 8.300 nan 0.000 0.477 116 E N 1.025 121.579 120.200 0.590 0.000 2.207 116 E HA 0.337 4.687 4.350 -0.000 0.000 0.250 116 E C -0.819 175.990 176.600 0.348 0.000 0.890 116 E CA -0.642 56.007 56.400 0.414 0.000 0.749 116 E CB 1.479 31.325 29.700 0.243 0.000 1.193 116 E HN 0.591 nan 8.360 nan 0.000 0.423 117 R N 3.837 124.499 120.500 0.269 0.000 2.491 117 R HA 0.391 4.731 4.340 -0.000 0.000 0.283 117 R C -0.900 175.481 176.300 0.135 0.000 1.072 117 R CA -0.062 56.005 56.100 -0.056 0.000 1.048 117 R CB 0.315 30.571 30.300 -0.073 0.000 0.983 117 R HN 0.480 nan 8.270 nan 0.000 0.450 118 F N -0.172 119.677 119.950 -0.169 0.000 2.631 118 F HA 0.311 4.838 4.527 -0.000 0.000 0.308 118 F C -1.058 174.608 175.800 -0.223 0.000 1.097 118 F CA -1.223 56.716 58.000 -0.102 0.000 0.952 118 F CB 1.445 40.370 39.000 -0.126 0.000 1.307 118 F HN 0.460 nan 8.300 nan 0.000 0.450 119 E N 3.410 123.455 120.200 -0.257 0.000 1.814 119 E HA 0.165 4.515 4.350 -0.000 0.000 0.264 119 E C 1.097 177.399 176.600 -0.496 0.000 1.179 119 E CA -0.208 55.769 56.400 -0.705 0.000 0.972 119 E CB 0.383 29.696 29.700 -0.645 0.000 1.077 119 E HN 0.836 nan 8.360 nan 0.000 0.417 120 I N 3.538 123.597 120.570 -0.852 0.000 2.194 120 I HA -0.232 3.937 4.170 -0.000 0.000 0.246 120 I C -0.050 175.651 176.117 -0.693 0.000 1.093 120 I CA 1.415 62.188 61.300 -0.878 0.000 1.355 120 I CB 0.224 37.417 38.000 -1.345 0.000 1.046 120 I HN 0.374 nan 8.210 nan 0.000 0.413 121 F N 1.327 121.087 119.950 -0.316 0.000 2.564 121 F HA 0.400 4.927 4.527 -0.000 0.000 0.368 121 F C -2.306 173.365 175.800 -0.214 0.000 1.127 121 F CA -2.297 55.564 58.000 -0.232 0.000 1.170 121 F CB 0.703 39.640 39.000 -0.104 0.000 1.397 121 F HN -0.164 nan 8.300 nan 0.000 0.493 122 P HA -0.094 nan 4.420 nan 0.000 0.261 122 P C 0.761 178.050 177.300 -0.018 0.000 1.173 122 P CA 0.325 63.375 63.100 -0.084 0.000 0.760 122 P CB 0.889 32.544 31.700 -0.075 0.000 0.783 123 K N 2.819 123.240 120.400 0.034 0.000 2.026 123 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 123 K C 1.285 177.955 176.600 0.117 0.000 1.048 123 K CA 2.050 58.424 56.287 0.144 0.000 0.929 123 K CB -0.397 32.175 32.500 0.121 0.000 0.713 123 K HN 0.523 nan 8.250 nan 0.000 0.439 124 T N -1.896 112.686 114.554 0.048 0.000 3.252 124 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 124 T C 1.002 175.698 174.700 -0.007 0.000 1.123 124 T CA 0.559 62.678 62.100 0.031 0.000 1.006 124 T CB 0.099 68.981 68.868 0.023 0.000 0.992 124 T HN 0.288 nan 8.240 nan 0.000 0.547 125 S N -1.546 114.122 115.700 -0.054 0.000 2.551 125 S HA 0.192 4.662 4.470 -0.000 0.000 0.276 125 S C 1.399 175.865 174.600 -0.223 0.000 1.051 125 S CA -0.102 58.038 58.200 -0.101 0.000 1.377 125 S CB -0.139 63.013 63.200 -0.079 0.000 1.208 125 S HN 0.283 nan 8.310 nan 0.000 0.656 126 S N 0.646 116.098 115.700 -0.413 0.000 2.528 126 S HA 0.236 4.706 4.470 -0.000 0.000 0.219 126 S C -0.439 173.455 174.600 -1.177 0.000 0.985 126 S CA -0.139 57.522 58.200 -0.898 0.000 0.914 126 S CB -0.328 62.112 63.200 -1.266 0.000 0.776 126 S HN 0.773 nan 8.310 nan 0.000 0.526 127 W N 1.309 122.567 121.300 -0.071 0.000 1.759 127 W HA 0.420 5.080 4.660 -0.000 0.000 0.291 127 W C -2.501 174.011 176.519 -0.011 0.000 0.855 127 W CA -1.806 55.512 57.345 -0.045 0.000 2.167 127 W CB -0.099 29.321 29.460 -0.067 0.000 2.351 127 W HN 0.035 nan 8.180 nan 0.000 0.423 128 P HA -0.199 nan 4.420 nan 0.000 0.217 128 P C 0.827 178.132 177.300 0.009 0.000 1.148 128 P CA 1.669 64.784 63.100 0.024 0.000 0.828 128 P CB 0.304 31.993 31.700 -0.018 0.000 0.783 129 N N -1.300 117.406 118.700 0.009 0.000 2.273 129 N HA 0.059 4.799 4.740 -0.000 0.000 0.231 129 N C -0.126 175.047 175.510 -0.561 0.000 1.134 129 N CA 0.213 53.134 53.050 -0.216 0.000 0.856 129 N CB 0.189 38.516 38.487 -0.268 0.000 1.068 129 N HN 0.365 nan 8.380 nan 0.000 0.510 130 H N -0.381 118.647 119.070 -0.070 0.000 3.012 130 H HA 0.196 4.752 4.556 -0.000 0.000 0.367 130 H C -0.679 174.598 175.328 -0.085 0.000 1.211 130 H CA -0.658 55.295 56.048 -0.157 0.000 1.139 130 H CB 1.783 31.380 29.762 -0.276 0.000 1.838 130 H HN -0.040 nan 8.280 nan 0.000 0.550 131 N N 1.124 119.826 118.700 0.004 0.000 2.514 131 N HA 0.019 4.759 4.740 -0.000 0.000 0.277 131 N C 0.062 175.552 175.510 -0.033 0.000 1.126 131 N CA 0.196 53.233 53.050 -0.022 0.000 0.978 131 N CB 1.012 39.463 38.487 -0.059 0.000 1.106 131 N HN 0.701 nan 8.380 nan 0.000 0.461 132 T N -0.141 114.405 114.554 -0.013 0.000 3.316 132 T HA 0.210 4.560 4.350 -0.000 0.000 0.253 132 T C 0.613 175.298 174.700 -0.024 0.000 0.995 132 T CA -0.614 61.479 62.100 -0.011 0.000 1.031 132 T CB -0.352 68.562 68.868 0.076 0.000 1.125 132 T HN 0.540 nan 8.240 nan 0.000 0.539 133 K N 0.619 120.922 120.400 -0.161 0.000 2.670 133 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 133 K C 1.177 177.546 176.600 -0.384 0.000 0.814 133 K CA 1.053 57.201 56.287 -0.232 0.000 0.610 133 K CB -0.939 31.418 32.500 -0.238 0.000 1.280 133 K HN 0.722 nan 8.250 nan 0.000 0.485 134 G N 1.520 110.098 108.800 -0.370 0.000 3.401 134 G HA2 0.311 4.271 3.960 -0.000 0.000 0.251 134 G HA3 0.311 4.271 3.960 -0.000 0.000 0.251 134 G C 0.154 174.823 174.900 -0.385 0.000 0.960 134 G CA -0.054 44.719 45.100 -0.546 0.000 1.900 134 G HN 0.156 nan 8.290 nan 0.000 0.645 135 V N -2.287 117.462 119.914 -0.275 0.000 3.113 135 V HA 0.992 5.112 4.120 -0.000 0.000 0.316 135 V C -0.387 175.744 176.094 0.062 0.000 1.125 135 V CA -0.815 61.482 62.300 -0.006 0.000 1.026 135 V CB 2.002 33.843 31.823 0.030 0.000 1.080 135 V HN 0.195 nan 8.190 nan 0.000 0.444 136 T N 0.067 114.760 114.554 0.231 0.000 2.885 136 T HA 0.651 5.001 4.350 -0.000 0.000 0.322 136 T C 0.615 175.418 174.700 0.172 0.000 1.387 136 T CA 0.259 62.511 62.100 0.253 0.000 1.041 136 T CB 1.717 70.904 68.868 0.532 0.000 1.287 136 T HN 1.666 nan 8.240 nan 0.000 0.491 137 A N 1.863 124.747 122.820 0.108 0.000 2.172 137 A HA 0.401 4.721 4.320 -0.000 0.000 0.216 137 A C 2.212 179.822 177.584 0.044 0.000 1.154 137 A CA 1.593 53.667 52.037 0.062 0.000 0.701 137 A CB -0.758 18.264 19.000 0.036 0.000 0.789 137 A HN 1.128 nan 8.150 nan 0.000 0.465 138 A N -1.851 120.995 122.820 0.044 0.000 2.119 138 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 138 A C 1.007 178.599 177.584 0.013 0.000 1.152 138 A CA 1.054 53.080 52.037 -0.019 0.000 0.708 138 A CB -0.431 18.467 19.000 -0.170 0.000 0.805 138 A HN 0.530 nan 8.150 nan 0.000 0.460 139 c N 1.479 120.116 118.600 0.062 0.000 3.273 139 c HA 0.376 4.946 4.570 -0.000 0.000 0.227 139 c C -2.512 171.615 174.090 0.062 0.000 1.409 139 c CA -1.595 54.736 56.329 0.003 0.000 1.516 139 c CB 0.079 42.524 42.510 -0.108 0.000 1.853 139 c HN 0.414 nan 8.230 nan 0.000 0.472 140 P HA 0.249 nan 4.420 nan 0.000 0.276 140 P C -1.300 176.096 177.300 0.159 0.000 1.244 140 P CA 0.049 63.206 63.100 0.096 0.000 0.801 140 P CB 1.470 33.200 31.700 0.051 0.000 1.006 141 Y N 0.868 121.178 120.300 0.018 0.000 2.401 141 Y HA 0.420 4.970 4.550 -0.000 0.000 0.330 141 Y C -0.075 175.835 175.900 0.017 0.000 1.071 141 Y CA -0.145 57.965 58.100 0.017 0.000 1.049 141 Y CB 1.243 39.718 38.460 0.025 0.000 1.239 141 Y HN 0.757 nan 8.280 nan 0.000 0.437 142 A N 3.804 126.275 122.820 -0.582 0.000 2.745 142 A HA 0.015 4.335 4.320 -0.000 0.000 0.296 142 A C 1.820 179.318 177.584 -0.142 0.000 1.500 142 A CA 1.801 53.602 52.037 -0.393 0.000 0.766 142 A CB -2.119 16.651 19.000 -0.384 0.000 1.030 142 A HN 2.610 nan 8.150 nan 0.000 0.489 143 G N -2.345 106.397 108.800 -0.097 0.000 2.353 143 G HA2 0.066 4.026 3.960 -0.000 0.000 0.258 143 G HA3 0.066 4.026 3.960 -0.000 0.000 0.258 143 G C 1.044 175.942 174.900 -0.002 0.000 1.013 143 G CA 1.598 46.675 45.100 -0.039 0.000 0.622 143 G HN 2.589 nan 8.290 nan 0.000 0.535 144 A N 0.133 122.965 122.820 0.019 0.000 2.279 144 A HA 0.781 5.101 4.320 -0.000 0.000 0.303 144 A C 0.771 178.401 177.584 0.076 0.000 1.108 144 A CA 0.776 52.842 52.037 0.047 0.000 0.830 144 A CB 0.740 19.776 19.000 0.060 0.000 1.106 144 A HN 0.994 nan 8.150 nan 0.000 0.493 145 S N 0.429 116.170 115.700 0.067 0.000 2.562 145 S HA 0.427 4.897 4.470 -0.000 0.000 0.281 145 S C 0.554 175.224 174.600 0.116 0.000 1.333 145 S CA 0.206 58.458 58.200 0.085 0.000 1.052 145 S CB 0.772 64.009 63.200 0.062 0.000 0.884 145 S HN 0.884 nan 8.310 nan 0.000 0.506 146 S N 0.701 116.493 115.700 0.153 0.000 3.629 146 S HA 0.886 5.356 4.470 -0.000 0.000 0.319 146 S C -1.824 172.952 174.600 0.293 0.000 1.149 146 S CA -0.496 57.814 58.200 0.182 0.000 1.099 146 S CB 0.617 63.920 63.200 0.172 0.000 1.433 146 S HN 0.561 nan 8.310 nan 0.000 0.736 147 F N -0.356 119.597 119.950 0.005 0.000 2.978 147 F HA 0.489 5.016 4.527 -0.000 0.000 0.324 147 F C -1.906 173.849 175.800 -0.074 0.000 1.157 147 F CA -1.068 56.903 58.000 -0.048 0.000 0.879 147 F CB 0.216 39.283 39.000 0.112 0.000 1.364 147 F HN 0.624 nan 8.300 nan 0.000 0.465 148 Y N 3.497 123.421 120.300 -0.626 0.000 2.702 148 Y HA 0.177 4.727 4.550 -0.000 0.000 0.336 148 Y C 1.600 177.456 175.900 -0.073 0.000 1.235 148 Y CA 0.028 57.893 58.100 -0.392 0.000 1.492 148 Y CB 0.315 38.413 38.460 -0.604 0.000 1.308 148 Y HN 0.276 nan 8.280 nan 0.000 0.589 149 R N 1.251 121.817 120.500 0.109 0.000 2.153 149 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 149 R C 0.416 176.805 176.300 0.147 0.000 1.072 149 R CA 0.704 56.855 56.100 0.085 0.000 0.990 149 R CB -0.218 30.066 30.300 -0.026 0.000 0.889 149 R HN 0.649 nan 8.270 nan 0.000 0.452 150 N N 0.323 119.102 118.700 0.132 0.000 2.280 150 N HA 0.150 4.889 4.740 -0.000 0.000 0.192 150 N C 0.218 175.824 175.510 0.160 0.000 1.109 150 N CA 0.222 53.373 53.050 0.168 0.000 0.855 150 N CB 0.850 39.374 38.487 0.062 0.000 0.974 150 N HN 0.119 nan 8.380 nan 0.000 0.482 151 L N 0.155 121.502 121.223 0.207 0.000 2.309 151 L HA 0.547 4.887 4.340 -0.000 0.000 0.261 151 L C -0.711 176.394 176.870 0.391 0.000 1.021 151 L CA -0.744 54.245 54.840 0.247 0.000 0.823 151 L CB 2.714 44.915 42.059 0.236 0.000 1.366 151 L HN -0.177 nan 8.230 nan 0.000 0.423 152 L N 1.264 122.666 121.223 0.298 0.000 2.406 152 L HA 0.338 4.678 4.340 -0.000 0.000 0.270 152 L C -1.490 175.446 176.870 0.110 0.000 0.982 152 L CA -0.380 54.581 54.840 0.203 0.000 0.843 152 L CB 1.821 43.917 42.059 0.061 0.000 1.225 152 L HN 0.636 nan 8.230 nan 0.000 0.412 153 W N 7.462 128.618 121.300 -0.240 0.000 2.507 153 W HA 0.304 4.964 4.660 -0.000 0.000 0.334 153 W C -1.007 175.338 176.519 -0.288 0.000 1.165 153 W CA -0.831 56.277 57.345 -0.395 0.000 1.460 153 W CB 0.120 29.050 29.460 -0.884 0.000 1.404 153 W HN 0.311 nan 8.180 nan 0.000 0.435 154 L N 7.613 128.903 121.223 0.111 0.000 2.331 154 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 154 L C 0.619 177.607 176.870 0.195 0.000 1.106 154 L CA -0.697 54.120 54.840 -0.038 0.000 0.824 154 L CB 0.624 42.492 42.059 -0.318 0.000 1.142 154 L HN 0.201 nan 8.230 nan 0.000 0.443 155 V N 0.361 120.321 119.914 0.077 0.000 3.158 155 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 155 V C -0.363 175.854 176.094 0.205 0.000 1.181 155 V CA -1.279 61.109 62.300 0.147 0.000 1.054 155 V CB 1.753 33.448 31.823 -0.213 0.000 1.085 155 V HN 0.796 nan 8.190 nan 0.000 0.446 156 K N 1.091 121.647 120.400 0.259 0.000 2.380 156 K HA 0.260 4.580 4.320 -0.000 0.000 0.267 156 K C -0.478 176.132 176.600 0.016 0.000 0.990 156 K CA -0.232 56.175 56.287 0.200 0.000 0.946 156 K CB 0.645 33.260 32.500 0.190 0.000 0.937 156 K HN 0.807 nan 8.250 nan 0.000 0.491 157 K N 1.257 121.633 120.400 -0.041 0.000 2.358 157 K HA 0.218 4.538 4.320 -0.000 0.000 0.260 157 K C -0.334 176.232 176.600 -0.057 0.000 0.956 157 K CA -0.159 56.085 56.287 -0.071 0.000 0.834 157 K CB 1.126 33.553 32.500 -0.121 0.000 1.102 157 K HN 0.904 nan 8.250 nan 0.000 0.431 158 G N 4.960 113.733 108.800 -0.045 0.000 2.386 158 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.295 158 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.295 158 G C -0.050 174.835 174.900 -0.024 0.000 0.979 158 G CA 0.694 45.772 45.100 -0.036 0.000 1.193 158 G HN 1.032 nan 8.290 nan 0.000 0.508 159 N N -2.074 116.617 118.700 -0.015 0.000 2.725 159 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 159 N C 0.117 175.638 175.510 0.020 0.000 1.103 159 N CA 1.836 54.887 53.050 0.002 0.000 0.707 159 N CB -1.182 37.303 38.487 -0.003 0.000 1.043 159 N HN 1.146 nan 8.380 nan 0.000 0.553 160 S N -0.369 115.343 115.700 0.021 0.000 2.575 160 S HA 0.508 4.978 4.470 -0.000 0.000 0.278 160 S C -1.539 173.095 174.600 0.057 0.000 1.139 160 S CA -0.649 57.570 58.200 0.031 0.000 0.954 160 S CB 1.259 64.446 63.200 -0.022 0.000 1.054 160 S HN 0.279 nan 8.310 nan 0.000 0.483 161 Y N 5.549 125.851 120.300 0.004 0.000 2.681 161 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 161 Y C -2.637 173.309 175.900 0.077 0.000 1.029 161 Y CA -1.928 56.209 58.100 0.063 0.000 1.279 161 Y CB 1.078 39.628 38.460 0.150 0.000 1.096 161 Y HN 0.489 nan 8.280 nan 0.000 0.580 162 P HA 0.035 nan 4.420 nan 0.000 0.272 162 P C -1.059 176.387 177.300 0.243 0.000 1.230 162 P CA -0.431 62.724 63.100 0.092 0.000 0.788 162 P CB 0.693 32.358 31.700 -0.059 0.000 0.949 163 K N 2.537 123.048 120.400 0.185 0.000 2.419 163 K HA 0.108 4.428 4.320 -0.000 0.000 0.282 163 K C -0.323 176.373 176.600 0.160 0.000 1.056 163 K CA -0.287 56.098 56.287 0.164 0.000 1.035 163 K CB -0.553 32.025 32.500 0.130 0.000 0.921 163 K HN 0.297 nan 8.250 nan 0.000 0.472 164 L N 1.547 122.851 121.223 0.135 0.000 2.360 164 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 164 L C -0.382 176.539 176.870 0.085 0.000 1.057 164 L CA -0.206 54.701 54.840 0.112 0.000 0.803 164 L CB 1.903 43.921 42.059 -0.070 0.000 1.207 164 L HN 0.477 nan 8.230 nan 0.000 0.445 165 S N 1.186 116.938 115.700 0.087 0.000 2.750 165 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 165 S C -1.062 173.554 174.600 0.028 0.000 1.165 165 S CA -0.627 57.615 58.200 0.071 0.000 1.047 165 S CB 0.463 63.700 63.200 0.062 0.000 1.056 165 S HN 0.791 nan 8.310 nan 0.000 0.481 166 K N 2.244 122.665 120.400 0.035 0.000 2.443 166 K HA 0.757 5.077 4.320 -0.000 0.000 0.252 166 K C -1.118 175.562 176.600 0.134 0.000 0.933 166 K CA -0.291 55.936 56.287 -0.101 0.000 0.792 166 K CB 1.941 34.134 32.500 -0.512 0.000 1.185 166 K HN 0.499 nan 8.250 nan 0.000 0.425 167 S N 1.956 117.779 115.700 0.204 0.000 2.600 167 S HA 0.584 5.054 4.470 -0.000 0.000 0.300 167 S C -1.851 173.040 174.600 0.485 0.000 1.087 167 S CA -0.639 57.761 58.200 0.335 0.000 0.965 167 S CB 1.014 64.314 63.200 0.166 0.000 1.089 167 S HN 0.497 nan 8.310 nan 0.000 0.496 168 Y N 0.960 121.425 120.300 0.275 0.000 2.433 168 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 168 Y C -1.633 174.323 175.900 0.092 0.000 1.026 168 Y CA -0.801 57.392 58.100 0.156 0.000 1.037 168 Y CB 0.849 39.321 38.460 0.021 0.000 1.245 168 Y HN 0.407 nan 8.280 nan 0.000 0.443 169 V N 5.782 125.228 119.914 -0.779 0.000 2.398 169 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 169 V C -0.353 175.122 176.094 -1.031 0.000 1.026 169 V CA -0.944 60.973 62.300 -0.639 0.000 0.868 169 V CB 1.387 33.029 31.823 -0.301 0.000 0.982 169 V HN 0.764 nan 8.190 nan 0.000 0.443 170 N N 4.629 122.964 118.700 -0.608 0.000 2.415 170 N HA 0.166 4.906 4.740 -0.000 0.000 0.246 170 N C 0.372 175.786 175.510 -0.160 0.000 1.078 170 N CA -0.233 52.625 53.050 -0.320 0.000 0.942 170 N CB 0.346 38.824 38.487 -0.015 0.000 1.140 170 N HN 0.711 nan 8.380 nan 0.000 0.501 171 N N 3.023 121.639 118.700 -0.140 0.000 2.282 171 N HA 0.060 4.800 4.740 -0.000 0.000 0.240 171 N C -0.031 175.438 175.510 -0.067 0.000 1.182 171 N CA -0.333 52.664 53.050 -0.089 0.000 0.874 171 N CB 0.588 39.020 38.487 -0.091 0.000 1.126 171 N HN 0.347 nan 8.380 nan 0.000 0.516 172 K N 0.824 121.190 120.400 -0.056 0.000 2.525 172 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 172 K C 1.134 177.727 176.600 -0.012 0.000 1.029 172 K CA 0.415 56.666 56.287 -0.060 0.000 1.029 172 K CB -0.389 32.070 32.500 -0.069 0.000 0.814 172 K HN 0.442 nan 8.250 nan 0.000 0.503 173 G N 2.586 111.384 108.800 -0.003 0.000 2.168 173 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 173 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 173 G C -0.035 174.884 174.900 0.032 0.000 0.997 173 G CA 1.329 46.435 45.100 0.010 0.000 0.708 173 G HN 0.485 nan 8.290 nan 0.000 0.520 174 K N -1.313 119.118 120.400 0.052 0.000 2.617 174 K HA 0.538 4.858 4.320 -0.000 0.000 0.293 174 K C -0.599 176.068 176.600 0.111 0.000 1.034 174 K CA -1.123 55.210 56.287 0.078 0.000 0.884 174 K CB 1.080 33.630 32.500 0.083 0.000 1.541 174 K HN 0.085 nan 8.250 nan 0.000 0.409 175 E N 0.715 120.992 120.200 0.129 0.000 2.442 175 E HA 0.134 4.484 4.350 -0.000 0.000 0.262 175 E C -0.775 175.949 176.600 0.207 0.000 1.004 175 E CA -0.150 56.348 56.400 0.163 0.000 0.928 175 E CB 0.979 30.780 29.700 0.167 0.000 0.937 175 E HN 0.247 nan 8.360 nan 0.000 0.446 176 V N 4.160 124.218 119.914 0.241 0.000 2.444 176 V HA 0.133 4.253 4.120 -0.000 0.000 0.294 176 V C -0.707 175.557 176.094 0.284 0.000 1.022 176 V CA -0.811 61.667 62.300 0.295 0.000 0.850 176 V CB 1.468 33.517 31.823 0.377 0.000 0.992 176 V HN 0.457 nan 8.190 nan 0.000 0.426 177 L N 7.709 129.101 121.223 0.282 0.000 2.325 177 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 177 L C -0.356 176.678 176.870 0.273 0.000 1.089 177 L CA 0.583 55.600 54.840 0.294 0.000 0.836 177 L CB 0.992 43.194 42.059 0.239 0.000 1.184 177 L HN 0.441 nan 8.230 nan 0.000 0.444 178 V N 6.773 126.878 119.914 0.318 0.000 2.417 178 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 178 V C -0.013 176.361 176.094 0.466 0.000 1.024 178 V CA -0.538 61.944 62.300 0.304 0.000 0.861 178 V CB 1.525 33.550 31.823 0.338 0.000 0.985 178 V HN 0.611 nan 8.190 nan 0.000 0.436 179 L N 4.774 126.218 121.223 0.369 0.000 2.333 179 L HA 0.863 5.202 4.340 -0.000 0.000 0.269 179 L C -0.587 176.534 176.870 0.419 0.000 1.010 179 L CA -0.106 54.926 54.840 0.321 0.000 0.818 179 L CB 1.942 44.086 42.059 0.141 0.000 1.306 179 L HN 0.896 nan 8.230 nan 0.000 0.430 180 W N 0.810 122.161 121.300 0.085 0.000 2.937 180 W HA 0.847 5.507 4.660 -0.000 0.000 0.360 180 W C -0.983 175.533 176.519 -0.005 0.000 1.215 180 W CA -0.988 56.377 57.345 0.032 0.000 1.183 180 W CB 0.899 30.425 29.460 0.110 0.000 1.458 180 W HN 0.642 nan 8.180 nan 0.000 0.574 181 G N 0.043 108.918 108.800 0.126 0.000 2.680 181 G HA2 0.683 4.643 3.960 -0.000 0.000 0.290 181 G HA3 0.683 4.643 3.960 -0.000 0.000 0.290 181 G C -2.419 172.417 174.900 -0.108 0.000 1.355 181 G CA -1.123 43.882 45.100 -0.159 0.000 0.903 181 G HN 0.819 nan 8.290 nan 0.000 0.474 182 V N 1.194 120.974 119.914 -0.224 0.000 2.482 182 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 182 V C -0.372 175.507 176.094 -0.359 0.000 1.026 182 V CA -0.823 61.316 62.300 -0.269 0.000 0.856 182 V CB 1.253 32.945 31.823 -0.218 0.000 1.001 182 V HN 0.874 nan 8.190 nan 0.000 0.424 183 H N 5.105 123.857 119.070 -0.530 0.000 2.511 183 H HA 0.442 4.998 4.556 -0.000 0.000 0.346 183 H C -1.056 173.963 175.328 -0.515 0.000 1.128 183 H CA -0.496 55.268 56.048 -0.475 0.000 1.342 183 H CB 0.999 30.539 29.762 -0.369 0.000 1.470 183 H HN 0.671 nan 8.280 nan 0.000 0.546 184 H N 5.015 123.661 119.070 -0.707 0.000 2.854 184 H HA 0.213 4.769 4.556 -0.000 0.000 0.275 184 H C -2.506 172.537 175.328 -0.475 0.000 1.198 184 H CA -1.692 54.099 56.048 -0.428 0.000 1.489 184 H CB 1.391 31.052 29.762 -0.169 0.000 1.519 184 H HN 0.517 nan 8.280 nan 0.000 0.503 185 P HA -0.012 nan 4.420 nan 0.000 0.269 185 P C -1.604 175.736 177.300 0.067 0.000 1.215 185 P CA -1.046 62.051 63.100 -0.005 0.000 0.780 185 P CB 0.992 32.771 31.700 0.132 0.000 0.898 186 P HA -0.039 nan 4.420 nan 0.000 0.227 186 P C 0.045 177.388 177.300 0.071 0.000 1.161 186 P CA 1.260 64.414 63.100 0.089 0.000 0.788 186 P CB 0.221 31.981 31.700 0.100 0.000 0.822 187 T N -4.314 110.283 114.554 0.072 0.000 2.896 187 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 187 T C 1.046 175.780 174.700 0.057 0.000 1.108 187 T CA -0.116 62.018 62.100 0.057 0.000 1.004 187 T CB 1.452 70.349 68.868 0.048 0.000 1.159 187 T HN -0.084 nan 8.240 nan 0.000 0.499 188 S N 0.826 116.554 115.700 0.048 0.000 2.442 188 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 188 S C 1.759 176.382 174.600 0.038 0.000 1.007 188 S CA 1.394 59.622 58.200 0.046 0.000 0.965 188 S CB -1.208 62.015 63.200 0.039 0.000 0.773 188 S HN 0.799 nan 8.310 nan 0.000 0.504 189 T N 2.636 117.209 114.554 0.032 0.000 2.701 189 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 189 T C 1.420 176.128 174.700 0.014 0.000 1.040 189 T CA 1.546 63.658 62.100 0.020 0.000 1.147 189 T CB -0.572 68.306 68.868 0.017 0.000 0.865 189 T HN 0.458 nan 8.240 nan 0.000 0.426 190 D N 0.850 121.266 120.400 0.027 0.000 2.144 190 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 190 D C 2.259 178.561 176.300 0.002 0.000 0.984 190 D CA 0.940 54.952 54.000 0.020 0.000 0.834 190 D CB -0.341 40.501 40.800 0.071 0.000 0.955 190 D HN 0.291 nan 8.370 nan 0.000 0.465 191 Q N 1.149 120.981 119.800 0.052 0.000 2.135 191 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 191 Q C 1.949 177.978 176.000 0.048 0.000 0.981 191 Q CA 1.623 57.489 55.803 0.104 0.000 0.856 191 Q CB -0.262 28.545 28.738 0.115 0.000 0.902 191 Q HN 0.358 nan 8.270 nan 0.000 0.425 192 Q N -1.036 118.773 119.800 0.014 0.000 2.212 192 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 192 Q C 1.323 177.296 176.000 -0.046 0.000 0.950 192 Q CA 1.100 56.904 55.803 0.002 0.000 0.863 192 Q CB 0.096 28.840 28.738 0.011 0.000 0.944 192 Q HN 0.495 nan 8.270 nan 0.000 0.465 193 N N 0.430 119.085 118.700 -0.076 0.000 2.188 193 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 193 N C 1.747 177.139 175.510 -0.196 0.000 1.018 193 N CA 1.052 54.038 53.050 -0.107 0.000 0.858 193 N CB -0.148 38.282 38.487 -0.095 0.000 0.989 193 N HN 0.291 nan 8.380 nan 0.000 0.426 194 L N -0.987 120.027 121.223 -0.350 0.000 2.102 194 L HA -0.009 4.330 4.340 -0.000 0.000 0.202 194 L C 0.984 177.441 176.870 -0.687 0.000 1.076 194 L CA 0.988 55.405 54.840 -0.704 0.000 0.761 194 L CB -0.167 41.156 42.059 -1.226 0.000 0.921 194 L HN 0.134 nan 8.230 nan 0.000 0.444 195 Y N -2.574 117.722 120.300 -0.006 0.000 2.626 195 Y HA 0.209 4.759 4.550 -0.000 0.000 0.248 195 Y C 1.241 177.117 175.900 -0.040 0.000 1.147 195 Y CA -0.563 57.490 58.100 -0.078 0.000 1.219 195 Y CB 0.474 38.733 38.460 -0.334 0.000 1.279 195 Y HN -0.017 nan 8.280 nan 0.000 0.541 196 Q N -0.477 119.372 119.800 0.082 0.000 1.970 196 Q HA -0.292 4.048 4.340 -0.000 0.000 0.173 196 Q C -0.510 175.529 176.000 0.066 0.000 2.933 196 Q CA 1.985 57.832 55.803 0.073 0.000 0.186 196 Q CB -1.571 27.231 28.738 0.106 0.000 0.204 196 Q HN 0.576 nan 8.270 nan 0.000 0.365 197 N N 1.184 119.923 118.700 0.064 0.000 2.434 197 N HA 0.306 5.046 4.740 -0.000 0.000 0.268 197 N C 0.792 176.326 175.510 0.039 0.000 1.256 197 N CA 0.767 53.842 53.050 0.042 0.000 0.914 197 N CB 0.752 39.247 38.487 0.013 0.000 1.088 197 N HN 0.485 nan 8.380 nan 0.000 0.478 198 A N 2.585 125.431 122.820 0.044 0.000 1.898 198 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 198 A C 0.421 178.030 177.584 0.042 0.000 1.181 198 A CA 1.091 53.155 52.037 0.045 0.000 0.620 198 A CB 0.122 19.145 19.000 0.040 0.000 0.819 198 A HN 0.584 nan 8.150 nan 0.000 0.442 199 D N 0.189 120.616 120.400 0.045 0.000 2.514 199 D HA 0.539 5.179 4.640 -0.000 0.000 0.267 199 D C -0.056 176.289 176.300 0.076 0.000 1.165 199 D CA 0.215 54.249 54.000 0.056 0.000 0.958 199 D CB 0.766 41.600 40.800 0.057 0.000 0.992 199 D HN 0.379 nan 8.370 nan 0.000 0.506 200 A N 1.592 124.427 122.820 0.024 0.000 2.240 200 A HA 0.728 5.048 4.320 -0.000 0.000 0.292 200 A C -0.602 177.022 177.584 0.067 0.000 1.121 200 A CA -0.353 51.661 52.037 -0.037 0.000 0.851 200 A CB 0.604 19.460 19.000 -0.240 0.000 1.167 200 A HN 0.467 nan 8.150 nan 0.000 0.503 201 Y N -3.777 116.478 120.300 -0.075 0.000 2.641 201 Y HA 0.619 5.169 4.550 -0.000 0.000 0.333 201 Y C -1.478 174.412 175.900 -0.017 0.000 1.174 201 Y CA -1.350 56.734 58.100 -0.027 0.000 1.057 201 Y CB 0.645 39.104 38.460 -0.001 0.000 1.322 201 Y HN 0.463 nan 8.280 nan 0.000 0.457 202 V N 2.256 122.235 119.914 0.108 0.000 2.604 202 V HA 0.719 4.839 4.120 -0.000 0.000 0.305 202 V C -0.758 175.543 176.094 0.344 0.000 1.043 202 V CA -0.530 61.807 62.300 0.061 0.000 0.888 202 V CB 1.747 33.570 31.823 -0.001 0.000 0.995 202 V HN 0.853 nan 8.190 nan 0.000 0.429 203 S N 3.361 119.200 115.700 0.231 0.000 2.557 203 S HA 0.828 5.298 4.470 -0.000 0.000 0.291 203 S C -1.215 173.398 174.600 0.021 0.000 1.116 203 S CA -0.415 57.915 58.200 0.217 0.000 0.992 203 S CB 1.562 64.916 63.200 0.257 0.000 1.028 203 S HN 0.490 nan 8.310 nan 0.000 0.484 204 V N 3.430 123.343 119.914 -0.002 0.000 2.638 204 V HA 0.927 5.047 4.120 -0.000 0.000 0.306 204 V C 0.483 176.530 176.094 -0.077 0.000 1.052 204 V CA -0.322 61.783 62.300 -0.324 0.000 0.885 204 V CB 1.631 33.092 31.823 -0.603 0.000 0.999 204 V HN 1.041 nan 8.190 nan 0.000 0.424 205 G N 2.112 110.815 108.800 -0.161 0.000 2.720 205 G HA2 0.774 4.734 3.960 -0.000 0.000 0.295 205 G HA3 0.774 4.734 3.960 -0.000 0.000 0.295 205 G C -0.841 174.056 174.900 -0.005 0.000 1.437 205 G CA 0.174 45.277 45.100 0.004 0.000 0.886 205 G HN 1.042 nan 8.290 nan 0.000 0.509 206 S N -0.992 114.749 115.700 0.069 0.000 2.998 206 S HA 0.633 5.102 4.470 -0.000 0.000 0.321 206 S C 1.117 175.751 174.600 0.056 0.000 1.171 206 S CA 0.332 58.568 58.200 0.060 0.000 0.882 206 S CB 1.058 64.313 63.200 0.091 0.000 1.301 206 S HN 0.609 nan 8.310 nan 0.000 0.629 207 S N 0.704 116.436 115.700 0.053 0.000 2.423 207 S HA 0.083 4.553 4.470 -0.000 0.000 0.231 207 S C 1.181 175.809 174.600 0.045 0.000 1.014 207 S CA 1.050 59.274 58.200 0.039 0.000 0.965 207 S CB -0.378 62.843 63.200 0.035 0.000 0.785 207 S HN 0.641 nan 8.310 nan 0.000 0.495 208 K N -1.181 119.265 120.400 0.077 0.000 2.464 208 K HA 0.206 4.526 4.320 -0.000 0.000 0.206 208 K C -0.360 176.301 176.600 0.100 0.000 1.186 208 K CA -0.118 56.214 56.287 0.076 0.000 0.990 208 K CB 0.577 33.129 32.500 0.087 0.000 1.003 208 K HN 0.273 nan 8.250 nan 0.000 0.562 209 Y N 1.850 122.152 120.300 0.004 0.000 2.361 209 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 209 Y C -0.986 174.899 175.900 -0.025 0.000 1.101 209 Y CA -0.814 57.288 58.100 0.003 0.000 1.137 209 Y CB 1.181 39.660 38.460 0.032 0.000 1.207 209 Y HN -0.101 nan 8.280 nan 0.000 0.463 210 N N 4.726 123.130 118.700 -0.492 0.000 2.616 210 N HA 0.320 5.060 4.740 -0.000 0.000 0.281 210 N C -2.028 173.211 175.510 -0.451 0.000 1.145 210 N CA -0.642 52.227 53.050 -0.301 0.000 0.919 210 N CB 0.988 39.370 38.487 -0.176 0.000 1.509 210 N HN 0.822 nan 8.380 nan 0.000 0.537 211 R N 2.070 122.381 120.500 -0.315 0.000 2.604 211 R HA 0.518 4.858 4.340 -0.000 0.000 0.270 211 R C -1.529 174.547 176.300 -0.373 0.000 1.052 211 R CA -0.734 55.124 56.100 -0.403 0.000 0.902 211 R CB 1.537 31.554 30.300 -0.472 0.000 1.233 211 R HN 0.536 nan 8.270 nan 0.000 0.455 212 R N 3.480 123.654 120.500 -0.544 0.000 2.562 212 R HA 0.480 4.820 4.340 -0.000 0.000 0.298 212 R C -1.512 174.438 176.300 -0.583 0.000 0.961 212 R CA -0.422 55.472 56.100 -0.343 0.000 0.881 212 R CB 0.949 31.148 30.300 -0.168 0.000 1.159 212 R HN 0.377 nan 8.270 nan 0.000 0.450 213 F N 0.583 120.553 119.950 0.035 0.000 2.532 213 F HA 0.430 4.956 4.527 -0.000 0.000 0.321 213 F C 0.158 175.997 175.800 0.065 0.000 1.089 213 F CA -0.692 57.328 58.000 0.034 0.000 0.926 213 F CB 2.538 41.536 39.000 -0.004 0.000 1.168 213 F HN 0.243 nan 8.300 nan 0.000 0.459 214 T N 3.159 117.859 114.554 0.242 0.000 2.841 214 T HA 0.468 4.818 4.350 -0.000 0.000 0.283 214 T C -2.720 172.098 174.700 0.196 0.000 1.000 214 T CA -1.623 60.580 62.100 0.172 0.000 0.977 214 T CB 1.868 70.804 68.868 0.114 0.000 0.979 214 T HN 0.149 nan 8.240 nan 0.000 0.446 215 P HA 0.166 nan 4.420 nan 0.000 0.265 215 P C -0.617 176.825 177.300 0.236 0.000 1.193 215 P CA -0.104 63.056 63.100 0.099 0.000 0.765 215 P CB 0.409 32.099 31.700 -0.017 0.000 0.823 216 E N 2.747 123.210 120.200 0.439 0.000 2.256 216 E HA 0.257 4.606 4.350 -0.000 0.000 0.243 216 E C -0.559 176.119 176.600 0.131 0.000 0.925 216 E CA -0.643 55.858 56.400 0.168 0.000 0.748 216 E CB 0.428 30.122 29.700 -0.009 0.000 1.206 216 E HN 0.299 nan 8.360 nan 0.000 0.428 217 I N 2.782 123.411 120.570 0.098 0.000 2.471 217 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 217 I C 0.214 176.362 176.117 0.053 0.000 1.079 217 I CA 0.388 61.733 61.300 0.075 0.000 1.398 217 I CB 0.918 38.958 38.000 0.066 0.000 1.403 217 I HN 0.523 nan 8.210 nan 0.000 0.530 218 A N 4.877 127.727 122.820 0.051 0.000 2.586 218 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 218 A C -1.166 176.446 177.584 0.046 0.000 1.013 218 A CA -0.522 51.539 52.037 0.040 0.000 0.707 218 A CB 0.239 19.255 19.000 0.027 0.000 1.276 218 A HN 0.861 nan 8.150 nan 0.000 0.414 219 A N 1.765 124.610 122.820 0.042 0.000 2.320 219 A HA 0.717 5.037 4.320 -0.000 0.000 0.287 219 A C 0.384 177.991 177.584 0.039 0.000 1.181 219 A CA -0.198 51.866 52.037 0.046 0.000 0.831 219 A CB 0.134 19.159 19.000 0.041 0.000 1.102 219 A HN 0.772 nan 8.150 nan 0.000 0.513 220 R N 2.288 122.815 120.500 0.044 0.000 2.832 220 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 220 R C -2.824 173.497 176.300 0.035 0.000 0.996 220 R CA -2.091 54.031 56.100 0.036 0.000 0.977 220 R CB 0.594 30.917 30.300 0.038 0.000 1.168 220 R HN 0.397 nan 8.270 nan 0.000 0.482 221 P HA -0.106 nan 4.420 nan 0.000 0.261 221 P C -0.788 176.527 177.300 0.025 0.000 1.173 221 P CA 0.546 63.660 63.100 0.024 0.000 0.760 221 P CB 0.376 32.088 31.700 0.020 0.000 0.783 222 K N 1.730 122.143 120.400 0.021 0.000 2.448 222 K HA 0.267 4.586 4.320 -0.000 0.000 0.278 222 K C -0.440 176.164 176.600 0.007 0.000 1.009 222 K CA -0.075 56.221 56.287 0.015 0.000 0.995 222 K CB 0.437 32.945 32.500 0.012 0.000 0.917 222 K HN 0.181 nan 8.250 nan 0.000 0.481 223 V N 4.433 124.345 119.914 -0.004 0.000 2.569 223 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 223 V C 0.005 176.073 176.094 -0.043 0.000 1.044 223 V CA -0.842 61.452 62.300 -0.010 0.000 0.874 223 V CB 1.412 33.238 31.823 0.006 0.000 1.002 223 V HN 0.856 nan 8.190 nan 0.000 0.424 224 R N 3.417 123.896 120.500 -0.035 0.000 3.416 224 R HA -0.230 4.110 4.340 -0.000 0.000 0.263 224 R C 1.228 177.488 176.300 -0.067 0.000 1.053 224 R CA 0.728 56.798 56.100 -0.050 0.000 0.705 224 R CB -1.721 28.538 30.300 -0.069 0.000 1.124 224 R HN 1.695 nan 8.270 nan 0.000 0.444 225 G N -0.923 107.853 108.800 -0.040 0.000 2.189 225 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 225 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 225 G C 0.017 174.899 174.900 -0.030 0.000 0.975 225 G CA 0.726 45.809 45.100 -0.028 0.000 0.644 225 G HN 0.368 nan 8.290 nan 0.000 0.537 226 Q N -0.374 119.384 119.800 -0.071 0.000 2.278 226 Q HA 0.730 5.070 4.340 -0.000 0.000 0.257 226 Q C 0.906 176.924 176.000 0.030 0.000 0.928 226 Q CA 0.124 55.899 55.803 -0.048 0.000 0.932 226 Q CB 1.568 30.152 28.738 -0.256 0.000 1.221 226 Q HN 0.563 nan 8.270 nan 0.000 0.434 227 A N 2.257 125.125 122.820 0.081 0.000 2.195 227 A HA 0.329 4.649 4.320 -0.000 0.000 0.210 227 A C 0.969 178.625 177.584 0.120 0.000 1.165 227 A CA 0.694 52.780 52.037 0.083 0.000 0.806 227 A CB 0.195 19.239 19.000 0.073 0.000 0.847 227 A HN 0.650 nan 8.150 nan 0.000 0.482 228 G N -0.650 108.268 108.800 0.196 0.000 2.535 228 G HA2 0.564 4.524 3.960 -0.000 0.000 0.303 228 G HA3 0.564 4.524 3.960 -0.000 0.000 0.303 228 G C -0.321 174.767 174.900 0.313 0.000 1.237 228 G CA -0.578 44.668 45.100 0.243 0.000 0.986 228 G HN 0.166 nan 8.290 nan 0.000 0.494 229 R N -1.043 119.630 120.500 0.288 0.000 2.808 229 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 229 R C -1.203 175.239 176.300 0.235 0.000 0.995 229 R CA -0.881 55.396 56.100 0.296 0.000 0.917 229 R CB 2.018 32.388 30.300 0.116 0.000 1.217 229 R HN 0.569 nan 8.270 nan 0.000 0.471 230 M N 2.182 121.855 119.600 0.122 0.000 2.124 230 M HA 0.381 4.860 4.480 -0.000 0.000 0.280 230 M C -1.457 174.540 176.300 -0.504 0.000 0.954 230 M CA -0.565 54.596 55.300 -0.232 0.000 0.958 230 M CB 1.408 33.690 32.600 -0.530 0.000 1.611 230 M HN 0.349 nan 8.290 nan 0.000 0.449 231 N N 3.611 122.072 118.700 -0.398 0.000 2.498 231 N HA 0.385 5.125 4.740 -0.000 0.000 0.287 231 N C -1.786 173.170 175.510 -0.923 0.000 1.097 231 N CA 0.062 52.807 53.050 -0.509 0.000 0.973 231 N CB 0.921 39.334 38.487 -0.123 0.000 1.153 231 N HN 0.487 nan 8.380 nan 0.000 0.472 232 Y N 1.207 121.094 120.300 -0.688 0.000 2.360 232 Y HA 0.435 4.985 4.550 -0.000 0.000 0.337 232 Y C -0.387 174.782 175.900 -1.219 0.000 1.039 232 Y CA -0.655 56.888 58.100 -0.928 0.000 1.109 232 Y CB 0.969 38.678 38.460 -1.252 0.000 1.201 232 Y HN 0.394 nan 8.280 nan 0.000 0.458 233 Y N 1.543 121.349 120.300 -0.823 0.000 2.605 233 Y HA 0.565 5.114 4.550 -0.000 0.000 0.343 233 Y C -0.607 174.751 175.900 -0.904 0.000 1.036 233 Y CA -1.739 55.789 58.100 -0.953 0.000 1.065 233 Y CB 2.059 39.638 38.460 -1.469 0.000 1.288 233 Y HN 0.694 nan 8.280 nan 0.000 0.481 234 W N -0.623 120.341 121.300 -0.560 0.000 3.005 234 W HA 0.739 5.398 4.660 -0.000 0.000 0.343 234 W C -2.034 174.480 176.519 -0.008 0.000 1.243 234 W CA -0.998 56.225 57.345 -0.202 0.000 1.186 234 W CB 1.529 30.997 29.460 0.013 0.000 1.453 234 W HN 0.631 nan 8.180 nan 0.000 0.575 235 T N 0.996 115.764 114.554 0.356 0.000 2.830 235 T HA 0.492 4.842 4.350 -0.000 0.000 0.322 235 T C -1.891 173.047 174.700 0.396 0.000 1.501 235 T CA -0.652 61.524 62.100 0.127 0.000 1.036 235 T CB 1.345 70.116 68.868 -0.161 0.000 1.379 235 T HN 0.455 nan 8.240 nan 0.000 0.493 236 L N 3.791 125.221 121.223 0.346 0.000 2.283 236 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 236 L C -0.385 176.625 176.870 0.233 0.000 1.033 236 L CA -0.912 54.125 54.840 0.327 0.000 0.848 236 L CB 1.159 43.423 42.059 0.341 0.000 1.226 236 L HN 0.461 nan 8.230 nan 0.000 0.429 237 L N 4.117 125.476 121.223 0.227 0.000 2.360 237 L HA 0.191 4.531 4.340 -0.000 0.000 0.276 237 L C 0.418 177.389 176.870 0.168 0.000 1.121 237 L CA 0.372 55.326 54.840 0.190 0.000 0.845 237 L CB 0.484 42.678 42.059 0.225 0.000 1.143 237 L HN 0.481 nan 8.230 nan 0.000 0.452 238 E N 6.026 126.304 120.200 0.129 0.000 2.374 238 E HA 0.216 4.566 4.350 -0.000 0.000 0.260 238 E C -2.241 174.406 176.600 0.079 0.000 1.101 238 E CA -1.732 54.730 56.400 0.104 0.000 0.907 238 E CB 0.119 29.870 29.700 0.085 0.000 1.014 238 E HN 0.507 nan 8.360 nan 0.000 0.427 239 P HA -0.069 nan 4.420 nan 0.000 0.262 239 P C 0.538 177.846 177.300 0.013 0.000 1.182 239 P CA 1.155 64.277 63.100 0.038 0.000 0.761 239 P CB 0.403 32.124 31.700 0.035 0.000 0.795 240 G N 1.784 110.574 108.800 -0.017 0.000 2.267 240 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 240 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 240 G C 0.396 175.274 174.900 -0.036 0.000 0.998 240 G CA 0.288 45.367 45.100 -0.035 0.000 0.620 240 G HN 0.603 nan 8.290 nan 0.000 0.529 241 D N 0.503 120.895 120.400 -0.013 0.000 2.377 241 D HA 0.630 5.270 4.640 -0.000 0.000 0.245 241 D C 0.329 176.611 176.300 -0.029 0.000 1.196 241 D CA 0.597 54.596 54.000 -0.002 0.000 0.962 241 D CB 0.838 41.660 40.800 0.036 0.000 1.127 241 D HN 0.078 nan 8.370 nan 0.000 0.471 242 T N 1.193 115.742 114.554 -0.008 0.000 2.841 242 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 242 T C -0.414 174.313 174.700 0.045 0.000 1.000 242 T CA -0.544 61.551 62.100 -0.009 0.000 0.977 242 T CB 0.896 69.756 68.868 -0.014 0.000 0.979 242 T HN 0.307 nan 8.240 nan 0.000 0.446 243 I N 2.235 122.868 120.570 0.104 0.000 2.433 243 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 243 I C -0.766 175.427 176.117 0.126 0.000 1.001 243 I CA -0.250 61.098 61.300 0.080 0.000 1.119 243 I CB 1.440 39.514 38.000 0.124 0.000 1.289 243 I HN 0.525 nan 8.210 nan 0.000 0.438 244 T N 7.198 121.735 114.554 -0.029 0.000 2.824 244 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 244 T C -0.903 173.706 174.700 -0.152 0.000 0.993 244 T CA -0.169 61.952 62.100 0.035 0.000 0.967 244 T CB 0.761 69.644 68.868 0.026 0.000 0.960 244 T HN 0.212 nan 8.240 nan 0.000 0.441 245 F N 2.069 122.017 119.950 -0.004 0.000 2.444 245 F HA 0.519 5.046 4.527 -0.000 0.000 0.342 245 F C 0.616 176.389 175.800 -0.046 0.000 1.121 245 F CA -0.870 57.082 58.000 -0.080 0.000 0.997 245 F CB 1.557 40.486 39.000 -0.118 0.000 1.130 245 F HN 0.464 nan 8.300 nan 0.000 0.454 246 E N 2.436 122.693 120.200 0.096 0.000 2.256 246 E HA 0.819 5.169 4.350 -0.000 0.000 0.268 246 E C -1.715 174.865 176.600 -0.034 0.000 0.877 246 E CA -0.765 55.677 56.400 0.071 0.000 0.757 246 E CB 1.843 31.616 29.700 0.122 0.000 1.183 246 E HN 0.759 nan 8.360 nan 0.000 0.418 247 A N 2.041 124.787 122.820 -0.124 0.000 2.604 247 A HA 0.478 4.798 4.320 -0.000 0.000 0.295 247 A C -0.326 177.125 177.584 -0.222 0.000 1.067 247 A CA -0.444 51.406 52.037 -0.312 0.000 0.683 247 A CB 1.680 20.562 19.000 -0.196 0.000 1.281 247 A HN 0.589 nan 8.150 nan 0.000 0.407 248 T N -1.525 112.759 114.554 -0.450 0.000 3.266 248 T HA 0.598 4.947 4.350 -0.000 0.000 0.278 248 T C 0.582 174.925 174.700 -0.596 0.000 1.010 248 T CA 0.477 62.454 62.100 -0.205 0.000 0.909 248 T CB -0.326 68.422 68.868 -0.201 0.000 1.122 248 T HN 2.539 nan 8.240 nan 0.000 0.536 249 G N 1.219 109.472 108.800 -0.912 0.000 2.339 249 G HA2 0.206 4.166 3.960 -0.000 0.000 0.381 249 G HA3 0.206 4.166 3.960 -0.000 0.000 0.381 249 G C -0.195 174.077 174.900 -1.045 0.000 1.400 249 G CA -0.334 43.902 45.100 -1.440 0.000 1.002 249 G HN 0.126 nan 8.290 nan 0.000 0.633 250 N N -2.370 115.312 118.700 -1.696 0.000 2.857 250 N HA -0.217 4.523 4.740 -0.000 0.000 0.242 250 N C 0.517 175.719 175.510 -0.514 0.000 0.983 250 N CA 1.483 53.856 53.050 -1.128 0.000 0.934 250 N CB -0.657 37.375 38.487 -0.759 0.000 1.115 250 N HN 1.169 nan 8.380 nan 0.000 0.593 251 L N 1.672 122.669 121.223 -0.377 0.000 2.290 251 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 251 L C -0.086 176.680 176.870 -0.174 0.000 1.078 251 L CA -0.361 54.340 54.840 -0.232 0.000 0.815 251 L CB 1.492 43.422 42.059 -0.214 0.000 1.162 251 L HN -0.060 nan 8.230 nan 0.000 0.435 252 V N 6.912 126.740 119.914 -0.143 0.000 2.284 252 V HA 0.524 4.644 4.120 -0.000 0.000 0.260 252 V C 0.894 176.961 176.094 -0.045 0.000 1.084 252 V CA -0.277 61.965 62.300 -0.097 0.000 0.894 252 V CB 0.129 31.886 31.823 -0.109 0.000 1.119 252 V HN 1.022 nan 8.190 nan 0.000 0.484 253 A N 7.909 130.618 122.820 -0.185 0.000 2.466 253 A HA 0.533 4.853 4.320 -0.000 0.000 0.238 253 A C -2.335 175.215 177.584 -0.056 0.000 1.074 253 A CA -0.888 50.989 52.037 -0.267 0.000 0.774 253 A CB -0.086 18.558 19.000 -0.593 0.000 1.015 253 A HN 0.593 nan 8.150 nan 0.000 0.498 254 P HA 0.262 nan 4.420 nan 0.000 0.271 254 P C 0.413 177.767 177.300 0.090 0.000 1.218 254 P CA -0.135 62.984 63.100 0.032 0.000 0.780 254 P CB 0.951 32.619 31.700 -0.053 0.000 0.901 255 R N 1.825 122.322 120.500 -0.005 0.000 2.197 255 R HA 0.195 4.535 4.340 -0.000 0.000 0.188 255 R C -0.216 175.818 176.300 -0.443 0.000 1.015 255 R CA 0.345 56.392 56.100 -0.088 0.000 1.132 255 R CB 0.260 30.591 30.300 0.052 0.000 1.134 255 R HN 0.369 nan 8.270 nan 0.000 0.560 256 Y N -0.038 120.068 120.300 -0.323 0.000 2.468 256 Y HA 0.697 5.247 4.550 -0.000 0.000 0.342 256 Y C -0.088 175.290 175.900 -0.869 0.000 1.021 256 Y CA -0.639 57.097 58.100 -0.606 0.000 1.079 256 Y CB 2.257 40.398 38.460 -0.533 0.000 1.226 256 Y HN 0.219 nan 8.280 nan 0.000 0.460 257 A N 1.937 124.061 122.820 -1.161 0.000 2.486 257 A HA 0.914 5.234 4.320 -0.000 0.000 0.289 257 A C -2.060 174.708 177.584 -1.360 0.000 1.176 257 A CA -0.701 50.652 52.037 -1.140 0.000 0.757 257 A CB 1.060 19.477 19.000 -0.971 0.000 1.337 257 A HN 0.519 nan 8.150 nan 0.000 0.423 258 F N -0.261 119.503 119.950 -0.309 0.000 2.518 258 F HA 0.641 5.168 4.527 -0.000 0.000 0.323 258 F C 0.529 176.390 175.800 0.103 0.000 1.129 258 F CA -0.666 57.202 58.000 -0.219 0.000 0.920 258 F CB 2.076 40.727 39.000 -0.581 0.000 1.160 258 F HN 0.652 nan 8.300 nan 0.000 0.440 259 A N 5.065 128.118 122.820 0.388 0.000 2.279 259 A HA 0.694 5.014 4.320 -0.000 0.000 0.306 259 A C -0.447 177.336 177.584 0.332 0.000 1.300 259 A CA -0.478 51.754 52.037 0.325 0.000 0.925 259 A CB -0.110 19.023 19.000 0.221 0.000 1.152 259 A HN 0.808 nan 8.150 nan 0.000 0.544 260 L N 2.732 124.129 121.223 0.290 0.000 2.375 260 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 260 L C -0.020 176.957 176.870 0.178 0.000 1.107 260 L CA -0.595 54.411 54.840 0.278 0.000 0.806 260 L CB 0.665 42.868 42.059 0.239 0.000 1.146 260 L HN 0.601 nan 8.230 nan 0.000 0.447 261 N N 2.660 121.437 118.700 0.128 0.000 2.479 261 N HA 0.304 5.044 4.740 -0.000 0.000 0.261 261 N C -0.739 174.777 175.510 0.011 0.000 0.979 261 N CA -0.712 52.366 53.050 0.047 0.000 0.930 261 N CB 1.764 40.247 38.487 -0.006 0.000 1.172 261 N HN 0.409 nan 8.380 nan 0.000 0.499 262 R N 0.434 120.951 120.500 0.028 0.000 2.582 262 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 262 R C 0.783 177.074 176.300 -0.015 0.000 1.078 262 R CA -0.356 55.756 56.100 0.020 0.000 1.127 262 R CB 0.581 30.904 30.300 0.038 0.000 1.038 262 R HN 0.721 nan 8.270 nan 0.000 0.500 263 G N 0.773 109.560 108.800 -0.022 0.000 4.341 263 G HA2 0.021 3.981 3.960 -0.000 0.000 0.252 263 G HA3 0.021 3.981 3.960 -0.000 0.000 0.252 263 G C -0.153 174.734 174.900 -0.022 0.000 2.181 263 G CA -0.279 44.798 45.100 -0.037 0.000 0.602 263 G HN 0.686 nan 8.290 nan 0.000 0.346 264 S N 0.061 115.759 115.700 -0.002 0.000 2.513 264 S HA 0.303 4.773 4.470 -0.000 0.000 0.288 264 S C 1.379 175.980 174.600 0.002 0.000 1.300 264 S CA 1.428 59.631 58.200 0.006 0.000 1.027 264 S CB 0.676 63.880 63.200 0.007 0.000 0.780 264 S HN 2.410 nan 8.310 nan 0.000 0.492 265 G N -0.177 108.628 108.800 0.007 0.000 2.370 265 G HA2 0.109 4.069 3.960 -0.000 0.000 0.268 265 G HA3 0.109 4.069 3.960 -0.000 0.000 0.268 265 G C -0.074 174.836 174.900 0.016 0.000 1.122 265 G CA 0.457 45.560 45.100 0.004 0.000 0.963 265 G HN 1.710 nan 8.290 nan 0.000 0.500 266 S N -1.640 114.079 115.700 0.032 0.000 2.672 266 S HA 1.028 5.498 4.470 -0.000 0.000 0.271 266 S C 0.186 174.826 174.600 0.067 0.000 1.171 266 S CA 0.649 58.892 58.200 0.072 0.000 0.817 266 S CB 1.570 64.839 63.200 0.115 0.000 1.150 266 S HN 2.201 nan 8.310 nan 0.000 0.478 267 G N 0.215 109.078 108.800 0.104 0.000 2.341 267 G HA2 0.443 4.403 3.960 -0.000 0.000 0.299 267 G HA3 0.443 4.403 3.960 -0.000 0.000 0.299 267 G C -2.119 172.818 174.900 0.061 0.000 1.274 267 G CA -0.569 44.565 45.100 0.058 0.000 0.853 267 G HN 0.806 nan 8.290 nan 0.000 0.493 268 I N 1.055 121.622 120.570 -0.005 0.000 2.474 268 I HA 0.650 4.820 4.170 -0.000 0.000 0.294 268 I C -0.003 176.078 176.117 -0.061 0.000 1.005 268 I CA -0.963 60.315 61.300 -0.037 0.000 1.113 268 I CB 1.849 39.802 38.000 -0.078 0.000 1.289 268 I HN 0.686 nan 8.210 nan 0.000 0.436 269 I N 2.588 123.122 120.570 -0.060 0.000 2.969 269 I HA 0.630 4.800 4.170 -0.000 0.000 0.307 269 I C -1.410 174.652 176.117 -0.092 0.000 1.149 269 I CA -1.032 60.205 61.300 -0.105 0.000 1.008 269 I CB 2.379 40.282 38.000 -0.161 0.000 1.232 269 I HN 0.277 nan 8.210 nan 0.000 0.435 270 I N 3.380 123.887 120.570 -0.105 0.000 2.339 270 I HA 0.639 4.808 4.170 -0.000 0.000 0.290 270 I C 0.080 176.146 176.117 -0.084 0.000 0.994 270 I CA 0.091 61.344 61.300 -0.078 0.000 1.191 270 I CB 1.472 39.437 38.000 -0.058 0.000 1.343 270 I HN 0.684 nan 8.210 nan 0.000 0.458 271 S N 4.367 120.031 115.700 -0.060 0.000 2.547 271 S HA 0.466 4.936 4.470 -0.000 0.000 0.270 271 S C -0.361 174.229 174.600 -0.017 0.000 1.150 271 S CA -0.690 57.483 58.200 -0.045 0.000 0.850 271 S CB 1.219 64.380 63.200 -0.064 0.000 1.118 271 S HN 0.571 nan 8.310 nan 0.000 0.461 272 N N 1.375 120.079 118.700 0.006 0.000 2.205 272 N HA 0.252 4.992 4.740 -0.000 0.000 0.201 272 N C 0.287 175.811 175.510 0.022 0.000 1.128 272 N CA 0.170 53.227 53.050 0.012 0.000 0.867 272 N CB 0.981 39.481 38.487 0.021 0.000 0.996 272 N HN 0.712 nan 8.380 nan 0.000 0.503 273 A N 2.704 125.540 122.820 0.026 0.000 2.462 273 A HA 0.290 4.609 4.320 -0.000 0.000 0.243 273 A C -2.069 175.537 177.584 0.036 0.000 1.076 273 A CA -0.724 51.334 52.037 0.036 0.000 0.773 273 A CB -0.111 18.907 19.000 0.030 0.000 1.010 273 A HN -0.005 nan 8.150 nan 0.000 0.493 274 P HA 0.269 nan 4.420 nan 0.000 0.279 274 P C -0.303 177.051 177.300 0.090 0.000 1.239 274 P CA -0.183 62.956 63.100 0.064 0.000 0.789 274 P CB 0.992 32.745 31.700 0.088 0.000 0.933 275 V N 4.239 124.192 119.914 0.065 0.000 2.963 275 V HA 0.131 4.251 4.120 -0.000 0.000 0.306 275 V C 0.666 176.844 176.094 0.141 0.000 1.077 275 V CA 0.500 62.841 62.300 0.067 0.000 1.124 275 V CB -0.187 31.632 31.823 -0.006 0.000 0.987 275 V HN 0.709 nan 8.190 nan 0.000 0.487 276 H N 1.423 120.496 119.070 0.005 0.000 3.079 276 H HA 0.177 4.733 4.556 -0.000 0.000 0.356 276 H C -1.260 174.073 175.328 0.007 0.000 1.221 276 H CA -0.761 55.292 56.048 0.008 0.000 1.185 276 H CB 2.070 31.844 29.762 0.019 0.000 1.882 276 H HN 0.722 nan 8.280 nan 0.000 0.543 277 D N 2.638 122.978 120.400 -0.100 0.000 2.385 277 D HA 0.188 4.828 4.640 -0.000 0.000 0.260 277 D C -0.439 175.923 176.300 0.104 0.000 1.326 277 D CA 0.428 54.418 54.000 -0.016 0.000 1.023 277 D CB -0.885 39.867 40.800 -0.080 0.000 1.083 277 D HN 0.535 nan 8.370 nan 0.000 0.517 278 c N 3.861 122.526 118.600 0.108 0.000 3.312 278 c HA 0.590 5.160 4.570 -0.000 0.000 0.332 278 c C -1.708 172.428 174.090 0.076 0.000 1.340 278 c CA -0.869 55.525 56.329 0.108 0.000 1.265 278 c CB 1.209 43.807 42.510 0.148 0.000 1.563 278 c HN 0.579 nan 8.230 nan 0.000 0.471 279 N N 1.453 120.189 118.700 0.061 0.000 2.292 279 N HA 0.771 5.511 4.740 -0.000 0.000 0.303 279 N C -1.044 174.494 175.510 0.047 0.000 1.140 279 N CA -0.100 52.981 53.050 0.051 0.000 0.788 279 N CB 2.247 40.757 38.487 0.037 0.000 1.361 279 N HN 0.926 nan 8.380 nan 0.000 0.489 280 T N -0.636 113.945 114.554 0.044 0.000 2.786 280 T HA 0.308 4.658 4.350 -0.000 0.000 0.316 280 T C -0.467 174.247 174.700 0.023 0.000 1.503 280 T CA -0.426 61.693 62.100 0.032 0.000 1.019 280 T CB 1.252 70.139 68.868 0.031 0.000 1.415 280 T HN 0.437 nan 8.240 nan 0.000 0.496 281 K N 0.124 120.530 120.400 0.010 0.000 2.373 281 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 281 K C -0.029 176.562 176.600 -0.014 0.000 1.054 281 K CA -0.049 56.239 56.287 0.001 0.000 1.065 281 K CB 0.706 33.206 32.500 -0.000 0.000 0.886 281 K HN 0.457 nan 8.250 nan 0.000 0.546 282 c N 1.532 120.121 118.600 -0.019 0.000 2.481 282 c HA 0.465 5.035 4.570 -0.000 0.000 0.324 282 c C -1.585 172.464 174.090 -0.068 0.000 1.170 282 c CA -0.469 55.835 56.329 -0.042 0.000 1.361 282 c CB 1.037 43.534 42.510 -0.022 0.000 1.977 282 c HN 0.311 nan 8.230 nan 0.000 0.459 283 Q N 3.044 122.760 119.800 -0.141 0.000 2.356 283 Q HA 0.792 5.132 4.340 -0.000 0.000 0.270 283 Q C -0.297 175.542 176.000 -0.268 0.000 1.058 283 Q CA 0.021 55.697 55.803 -0.211 0.000 0.802 283 Q CB 2.119 30.641 28.738 -0.359 0.000 1.303 283 Q HN 0.950 nan 8.270 nan 0.000 0.444 284 T N 0.041 114.439 114.554 -0.261 0.000 2.901 284 T HA 0.595 4.944 4.350 -0.000 0.000 0.293 284 T C -2.183 172.267 174.700 -0.417 0.000 1.084 284 T CA -2.063 59.823 62.100 -0.357 0.000 1.008 284 T CB 1.530 70.232 68.868 -0.277 0.000 1.170 284 T HN 0.401 nan 8.240 nan 0.000 0.509 285 P HA -0.018 nan 4.420 nan 0.000 0.221 285 P C 0.841 177.953 177.300 -0.314 0.000 1.145 285 P CA 1.225 64.023 63.100 -0.503 0.000 0.795 285 P CB -0.103 31.166 31.700 -0.719 0.000 0.775 286 H N -2.361 116.527 119.070 -0.303 0.000 2.497 286 H HA 0.322 4.878 4.556 -0.000 0.000 0.282 286 H C 1.130 176.183 175.328 -0.458 0.000 1.003 286 H CA 0.126 55.960 56.048 -0.356 0.000 1.307 286 H CB 0.354 29.822 29.762 -0.491 0.000 1.437 286 H HN 0.141 nan 8.280 nan 0.000 0.544 287 G N -0.526 108.110 108.800 -0.275 0.000 2.337 287 G HA2 0.375 4.335 3.960 -0.000 0.000 0.298 287 G HA3 0.375 4.335 3.960 -0.000 0.000 0.298 287 G C -1.603 173.267 174.900 -0.051 0.000 1.335 287 G CA -0.498 44.547 45.100 -0.092 0.000 0.875 287 G HN 0.306 nan 8.290 nan 0.000 0.579 288 A N -0.255 122.587 122.820 0.037 0.000 2.340 288 A HA 0.720 5.040 4.320 -0.000 0.000 0.268 288 A C 0.123 177.752 177.584 0.075 0.000 1.100 288 A CA -0.335 51.720 52.037 0.029 0.000 0.803 288 A CB 0.277 19.296 19.000 0.032 0.000 1.043 288 A HN 0.772 nan 8.150 nan 0.000 0.488 289 I N 1.578 122.177 120.570 0.049 0.000 2.525 289 I HA 0.340 4.510 4.170 -0.000 0.000 0.301 289 I C -0.136 176.006 176.117 0.041 0.000 0.992 289 I CA -0.596 60.743 61.300 0.065 0.000 1.162 289 I CB 1.493 39.529 38.000 0.059 0.000 1.332 289 I HN 0.779 nan 8.210 nan 0.000 0.458 290 N N 3.188 121.913 118.700 0.041 0.000 2.675 290 N HA 0.337 5.077 4.740 -0.000 0.000 0.254 290 N C -1.381 174.144 175.510 0.026 0.000 1.224 290 N CA -0.065 53.001 53.050 0.028 0.000 0.777 290 N CB 0.903 39.406 38.487 0.026 0.000 1.256 290 N HN 0.650 nan 8.380 nan 0.000 0.531 291 S N 0.833 116.547 115.700 0.023 0.000 2.596 291 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 291 S C -0.183 174.424 174.600 0.012 0.000 1.155 291 S CA -0.498 57.715 58.200 0.022 0.000 0.827 291 S CB 1.054 64.275 63.200 0.035 0.000 1.130 291 S HN 0.244 nan 8.310 nan 0.000 0.467 292 S N 1.108 116.814 115.700 0.011 0.000 2.512 292 S HA 0.353 4.823 4.470 -0.000 0.000 0.216 292 S C 0.351 174.949 174.600 -0.003 0.000 1.006 292 S CA -0.376 57.825 58.200 0.000 0.000 0.915 292 S CB -0.251 62.951 63.200 0.003 0.000 0.824 292 S HN 0.600 nan 8.310 nan 0.000 0.497 293 L N 3.439 124.670 121.223 0.014 0.000 2.514 293 L HA 0.095 4.435 4.340 -0.000 0.000 0.280 293 L C -1.075 175.779 176.870 -0.027 0.000 1.223 293 L CA -1.064 53.792 54.840 0.027 0.000 0.864 293 L CB -0.086 42.014 42.059 0.069 0.000 1.118 293 L HN 0.029 nan 8.230 nan 0.000 0.494 294 P HA -0.075 nan 4.420 nan 0.000 0.223 294 P C -0.124 176.777 177.300 -0.666 0.000 1.151 294 P CA 1.238 64.109 63.100 -0.381 0.000 0.787 294 P CB 0.228 31.663 31.700 -0.442 0.000 0.788 295 F N -0.261 119.691 119.950 0.004 0.000 2.640 295 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 295 F C 0.015 175.824 175.800 0.015 0.000 1.077 295 F CA -0.898 57.100 58.000 -0.002 0.000 0.965 295 F CB 1.384 40.366 39.000 -0.030 0.000 1.351 295 F HN -0.276 nan 8.300 nan 0.000 0.487 296 Q N 0.029 119.972 119.800 0.237 0.000 2.479 296 Q HA 0.391 4.731 4.340 -0.000 0.000 0.276 296 Q C -1.514 174.585 176.000 0.165 0.000 0.989 296 Q CA -0.933 54.980 55.803 0.183 0.000 0.864 296 Q CB 1.454 30.302 28.738 0.182 0.000 1.444 296 Q HN 0.485 nan 8.270 nan 0.000 0.388 297 N N 2.010 120.810 118.700 0.167 0.000 2.351 297 N HA 0.182 4.922 4.740 -0.000 0.000 0.254 297 N C -0.209 175.539 175.510 0.398 0.000 1.241 297 N CA -0.228 52.923 53.050 0.169 0.000 0.883 297 N CB 0.259 38.755 38.487 0.014 0.000 1.202 297 N HN 0.617 nan 8.380 nan 0.000 0.512 298 I N -0.213 120.595 120.570 0.396 0.000 2.235 298 I HA 0.018 4.188 4.170 -0.000 0.000 0.241 298 I C 0.340 176.656 176.117 0.331 0.000 1.085 298 I CA 1.287 62.799 61.300 0.352 0.000 1.378 298 I CB -0.772 37.401 38.000 0.287 0.000 1.076 298 I HN 0.354 nan 8.210 nan 0.000 0.415 299 H N 0.385 119.476 119.070 0.035 0.000 3.112 299 H HA 0.178 4.734 4.556 -0.000 0.000 0.347 299 H C -2.238 172.622 175.328 -0.780 0.000 1.188 299 H CA -0.894 54.917 56.048 -0.395 0.000 1.240 299 H CB 2.842 32.387 29.762 -0.363 0.000 1.920 299 H HN -0.229 nan 8.280 nan 0.000 0.535 300 P HA -0.050 nan 4.420 nan 0.000 0.220 300 P C 0.298 177.521 177.300 -0.128 0.000 1.152 300 P CA 0.343 63.028 63.100 -0.692 0.000 0.812 300 P CB 0.839 32.167 31.700 -0.621 0.000 0.792 301 V N 0.774 120.746 119.914 0.097 0.000 2.508 301 V HA 0.266 4.386 4.120 -0.000 0.000 0.281 301 V C 0.618 176.591 176.094 -0.200 0.000 1.041 301 V CA 0.755 62.996 62.300 -0.098 0.000 1.016 301 V CB 0.506 32.198 31.823 -0.219 0.000 0.984 301 V HN 0.103 nan 8.190 nan 0.000 0.478 302 T N 5.846 120.305 114.554 -0.158 0.000 2.894 302 T HA 0.695 5.045 4.350 -0.000 0.000 0.309 302 T C -1.089 173.512 174.700 -0.164 0.000 1.208 302 T CA -0.369 61.634 62.100 -0.162 0.000 1.016 302 T CB 1.274 70.093 68.868 -0.081 0.000 1.192 302 T HN 0.425 nan 8.240 nan 0.000 0.491 303 I N 3.017 123.469 120.570 -0.197 0.000 2.500 303 I HA 0.616 4.786 4.170 -0.000 0.000 0.286 303 I C 0.628 176.666 176.117 -0.132 0.000 1.063 303 I CA -0.326 60.862 61.300 -0.186 0.000 1.062 303 I CB 1.385 39.193 38.000 -0.320 0.000 1.223 303 I HN 0.998 nan 8.210 nan 0.000 0.435 304 G N 5.723 114.478 108.800 -0.076 0.000 2.384 304 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.200 304 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.200 304 G C -0.870 174.007 174.900 -0.037 0.000 1.205 304 G CA -0.748 44.324 45.100 -0.047 0.000 1.116 304 G HN 0.494 nan 8.290 nan 0.000 0.547 305 E N 0.696 120.878 120.200 -0.029 0.000 2.046 305 E HA 0.530 4.880 4.350 -0.000 0.000 0.279 305 E C -0.380 176.204 176.600 -0.025 0.000 0.989 305 E CA 0.019 56.404 56.400 -0.025 0.000 0.798 305 E CB 0.840 30.528 29.700 -0.019 0.000 1.086 305 E HN 0.669 nan 8.360 nan 0.000 0.399 306 c N 3.270 121.854 118.600 -0.026 0.000 3.154 306 c HA 0.557 5.127 4.570 -0.000 0.000 0.312 306 c C -2.242 171.835 174.090 -0.022 0.000 1.349 306 c CA -1.482 54.837 56.329 -0.017 0.000 1.518 306 c CB 1.549 44.053 42.510 -0.011 0.000 1.934 306 c HN 0.547 nan 8.230 nan 0.000 0.462 307 P HA 0.319 nan 4.420 nan 0.000 0.278 307 P C -1.000 176.293 177.300 -0.012 0.000 1.238 307 P CA -0.360 62.715 63.100 -0.043 0.000 0.794 307 P CB 0.483 32.184 31.700 0.002 0.000 0.955 308 K N 2.876 123.218 120.400 -0.097 0.000 2.453 308 K HA -0.021 4.298 4.320 -0.000 0.000 0.280 308 K C -0.697 175.995 176.600 0.153 0.000 1.045 308 K CA 0.027 56.312 56.287 -0.005 0.000 1.059 308 K CB -0.489 31.940 32.500 -0.118 0.000 0.901 308 K HN 0.314 nan 8.250 nan 0.000 0.475 309 Y N 4.096 124.443 120.300 0.079 0.000 2.480 309 Y HA 0.387 4.937 4.550 -0.000 0.000 0.338 309 Y C -0.535 175.445 175.900 0.134 0.000 1.220 309 Y CA 0.119 58.280 58.100 0.101 0.000 1.430 309 Y CB 0.744 39.242 38.460 0.063 0.000 1.311 309 Y HN 0.395 nan 8.280 nan 0.000 0.575 310 V N 6.178 125.536 119.914 -0.927 0.000 3.147 310 V HA 0.229 4.349 4.120 -0.000 0.000 0.299 310 V C -0.228 175.372 176.094 -0.824 0.000 1.302 310 V CA -1.109 60.816 62.300 -0.625 0.000 1.015 310 V CB 2.446 34.141 31.823 -0.214 0.000 1.086 310 V HN 0.872 nan 8.190 nan 0.000 0.437 311 K N 1.678 121.808 120.400 -0.451 0.000 2.525 311 K HA 0.179 4.499 4.320 -0.000 0.000 0.192 311 K C 0.681 177.177 176.600 -0.174 0.000 1.029 311 K CA 0.153 56.287 56.287 -0.255 0.000 1.029 311 K CB 0.092 32.529 32.500 -0.105 0.000 0.814 311 K HN 0.620 nan 8.250 nan 0.000 0.503 312 S N 0.429 116.006 115.700 -0.204 0.000 2.566 312 S HA -0.028 4.442 4.470 -0.000 0.000 0.280 312 S C 1.166 175.702 174.600 -0.107 0.000 1.343 312 S CA -0.026 58.080 58.200 -0.156 0.000 1.036 312 S CB 1.258 64.333 63.200 -0.207 0.000 0.866 312 S HN 0.150 nan 8.310 nan 0.000 0.526 313 T N 1.429 115.936 114.554 -0.079 0.000 3.039 313 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 313 T C 0.491 175.163 174.700 -0.047 0.000 1.052 313 T CA 0.574 62.645 62.100 -0.048 0.000 1.125 313 T CB 0.070 68.916 68.868 -0.037 0.000 0.908 313 T HN 0.501 nan 8.240 nan 0.000 0.473 314 K N 0.710 121.071 120.400 -0.066 0.000 2.501 314 K HA 0.548 4.868 4.320 -0.000 0.000 0.252 314 K C -2.067 174.477 176.600 -0.092 0.000 0.934 314 K CA -0.599 55.651 56.287 -0.061 0.000 0.797 314 K CB 1.459 33.931 32.500 -0.046 0.000 1.270 314 K HN 0.021 nan 8.250 nan 0.000 0.431 315 L N 4.595 125.765 121.223 -0.087 0.000 2.490 315 L HA 0.346 4.686 4.340 -0.000 0.000 0.261 315 L C -0.996 175.837 176.870 -0.060 0.000 1.232 315 L CA -0.415 54.353 54.840 -0.120 0.000 0.892 315 L CB 1.402 43.326 42.059 -0.225 0.000 1.085 315 L HN 0.577 nan 8.230 nan 0.000 0.491 316 R N 2.893 123.368 120.500 -0.042 0.000 2.387 316 R HA 0.604 4.944 4.340 -0.000 0.000 0.314 316 R C -0.932 175.362 176.300 -0.011 0.000 0.958 316 R CA -0.528 55.564 56.100 -0.015 0.000 0.846 316 R CB 1.866 32.160 30.300 -0.010 0.000 1.147 316 R HN 0.426 nan 8.270 nan 0.000 0.447 317 M N 4.054 123.658 119.600 0.006 0.000 2.180 317 M HA 0.418 4.898 4.480 -0.000 0.000 0.350 317 M C -0.710 175.601 176.300 0.019 0.000 1.125 317 M CA -0.449 54.857 55.300 0.010 0.000 1.031 317 M CB 1.579 34.192 32.600 0.021 0.000 1.623 317 M HN 0.812 nan 8.290 nan 0.000 0.451 318 A N 3.338 126.167 122.820 0.016 0.000 2.450 318 A HA 0.417 4.737 4.320 -0.000 0.000 0.255 318 A C 0.791 178.395 177.584 0.033 0.000 1.096 318 A CA 0.010 52.064 52.037 0.027 0.000 0.778 318 A CB -0.051 18.960 19.000 0.018 0.000 1.031 318 A HN 0.985 nan 8.150 nan 0.000 0.494 319 T N 0.783 115.370 114.554 0.055 0.000 3.056 319 T HA 0.343 4.693 4.350 -0.000 0.000 0.243 319 T C 1.236 175.961 174.700 0.043 0.000 0.995 319 T CA 0.635 62.760 62.100 0.041 0.000 1.091 319 T CB -0.512 68.381 68.868 0.043 0.000 0.990 319 T HN 0.887 nan 8.240 nan 0.000 0.464 320 G N 2.215 111.087 108.800 0.119 0.000 2.546 320 G HA2 0.629 4.589 3.960 -0.000 0.000 0.239 320 G HA3 0.629 4.589 3.960 -0.000 0.000 0.239 320 G C -0.258 174.707 174.900 0.107 0.000 1.476 320 G CA -0.652 44.546 45.100 0.164 0.000 1.064 320 G HN 0.704 nan 8.290 nan 0.000 0.561 321 L N -2.987 118.313 121.223 0.128 0.000 2.271 321 L HA 0.720 5.060 4.340 -0.000 0.000 0.265 321 L C 0.544 177.432 176.870 0.029 0.000 1.013 321 L CA -1.341 53.520 54.840 0.036 0.000 0.820 321 L CB 1.366 43.411 42.059 -0.023 0.000 1.352 321 L HN 0.417 nan 8.230 nan 0.000 0.443 322 R N 1.374 121.855 120.500 -0.031 0.000 2.502 322 R HA -0.029 4.311 4.340 -0.000 0.000 0.292 322 R C -0.494 175.811 176.300 0.008 0.000 0.998 322 R CA 0.091 56.178 56.100 -0.023 0.000 1.056 322 R CB 0.096 30.363 30.300 -0.054 0.000 0.939 322 R HN 0.737 nan 8.270 nan 0.000 0.411 323 N N 5.353 124.065 118.700 0.020 0.000 2.437 323 N HA 0.114 4.854 4.740 -0.000 0.000 0.243 323 N C -0.922 174.607 175.510 0.032 0.000 1.041 323 N CA -0.321 52.744 53.050 0.026 0.000 0.940 323 N CB 0.582 39.067 38.487 -0.003 0.000 1.133 323 N HN 0.436 nan 8.380 nan 0.000 0.506 324 I N 5.765 126.381 120.570 0.077 0.000 2.620 324 I HA 0.262 4.432 4.170 -0.000 0.000 0.280 324 I C -1.636 174.500 176.117 0.031 0.000 1.143 324 I CA -1.666 59.678 61.300 0.074 0.000 1.163 324 I CB 0.442 38.532 38.000 0.150 0.000 1.461 324 I HN 0.416 nan 8.210 nan 0.000 0.530 325 P HA -0.003 nan 4.420 nan 0.000 0.219 325 P C 0.926 178.208 177.300 -0.030 0.000 1.150 325 P CA 0.782 63.860 63.100 -0.036 0.000 0.814 325 P CB 0.393 32.069 31.700 -0.040 0.000 0.787 326 A N -0.261 122.549 122.820 -0.015 0.000 2.415 326 A HA -0.237 4.083 4.320 -0.000 0.000 0.292 326 A C 0.523 178.094 177.584 -0.020 0.000 1.452 326 A CA 0.826 52.854 52.037 -0.014 0.000 0.750 326 A CB -1.909 17.083 19.000 -0.014 0.000 1.099 326 A HN 0.375 nan 8.150 nan 0.000 0.391 327 R N 0.000 120.488 120.500 -0.019 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 327 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535