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 1rvt_1_L DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETSNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETRG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYDRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIITSDAP VHDcDTKcQT 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 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 T N 1.034 115.588 114.554 -0.001 0.000 2.893 6 T HA 0.716 5.067 4.350 0.001 0.000 0.291 6 T C -1.164 173.535 174.700 -0.001 0.000 1.028 6 T CA -0.638 61.461 62.100 -0.002 0.000 0.995 6 T CB 1.772 70.639 68.868 -0.003 0.000 1.051 6 T HN 0.245 nan 8.240 nan 0.000 0.470 7 L N 2.439 123.661 121.223 -0.000 0.000 2.404 7 L HA 0.706 5.047 4.340 0.001 0.000 0.272 7 L C -1.246 175.624 176.870 0.001 0.000 0.980 7 L CA -0.454 54.386 54.840 0.001 0.000 0.836 7 L CB 0.571 42.632 42.059 0.003 0.000 1.238 7 L HN 0.830 nan 8.230 nan 0.000 0.408 8 C N 4.641 123.940 119.300 -0.002 0.000 2.470 8 C HA 0.655 5.116 4.460 0.001 0.000 0.341 8 C C 0.166 175.157 174.990 0.002 0.000 1.190 8 C CA -0.981 58.036 59.018 -0.002 0.000 1.904 8 C CB 1.347 29.079 27.740 -0.013 0.000 2.354 8 C HN 0.714 nan 8.230 nan 0.000 0.509 9 I N 1.893 122.469 120.570 0.010 0.000 2.389 9 I HA 0.635 4.805 4.170 0.001 0.000 0.288 9 I C 0.562 176.696 176.117 0.028 0.000 0.999 9 I CA 0.485 61.800 61.300 0.026 0.000 1.129 9 I CB 1.391 39.415 38.000 0.040 0.000 1.288 9 I HN 0.911 nan 8.210 nan 0.000 0.444 10 G N 5.036 113.848 108.800 0.020 0.000 2.827 10 G HA2 0.681 4.642 3.960 0.001 0.000 0.296 10 G HA3 0.681 4.642 3.960 0.001 0.000 0.296 10 G C -1.871 173.064 174.900 0.059 0.000 1.362 10 G CA -0.461 44.614 45.100 -0.043 0.000 0.809 10 G HN 0.513 nan 8.290 nan 0.000 0.522 11 Y N -2.180 118.141 120.300 0.035 0.000 2.605 11 Y HA 0.759 5.310 4.550 0.001 0.000 0.343 11 Y C 0.032 175.981 175.900 0.081 0.000 1.036 11 Y CA -1.544 56.593 58.100 0.062 0.000 1.065 11 Y CB 0.803 39.296 38.460 0.054 0.000 1.288 11 Y HN 0.784 nan 8.280 nan 0.000 0.481 12 H N 1.060 120.249 119.070 0.198 0.000 2.852 12 H HA 0.587 5.144 4.556 0.001 0.000 0.362 12 H C -0.891 174.528 175.328 0.151 0.000 1.122 12 H CA 0.668 56.796 56.048 0.132 0.000 1.419 12 H CB 0.592 30.442 29.762 0.147 0.000 1.401 12 H HN 1.030 nan 8.280 nan 0.000 0.609 13 A N 3.700 126.026 122.820 -0.824 0.000 2.604 13 A HA 0.521 4.842 4.320 0.001 0.000 0.295 13 A C -1.190 176.008 177.584 -0.644 0.000 1.067 13 A CA -0.364 51.371 52.037 -0.502 0.000 0.683 13 A CB 1.411 20.277 19.000 -0.223 0.000 1.281 13 A HN 1.025 nan 8.150 nan 0.000 0.407 14 N N -0.363 118.159 118.700 -0.297 0.000 3.522 14 N HA 0.309 5.050 4.740 0.001 0.000 0.328 14 N C -0.570 174.890 175.510 -0.084 0.000 1.623 14 N CA -0.134 52.825 53.050 -0.152 0.000 0.812 14 N CB 0.241 38.706 38.487 -0.038 0.000 2.008 14 N HN 0.433 nan 8.380 nan 0.000 0.601 15 N N -1.076 117.593 118.700 -0.052 0.000 2.279 15 N HA 0.096 4.837 4.740 0.001 0.000 0.226 15 N C -0.654 174.832 175.510 -0.041 0.000 1.126 15 N CA -0.297 52.729 53.050 -0.041 0.000 0.846 15 N CB -0.133 38.338 38.487 -0.027 0.000 1.050 15 N HN 0.500 nan 8.380 nan 0.000 0.502 16 S N 0.451 116.117 115.700 -0.057 0.000 2.562 16 S HA 0.144 4.615 4.470 0.001 0.000 0.281 16 S C 1.044 175.620 174.600 -0.040 0.000 1.333 16 S CA 0.117 58.281 58.200 -0.061 0.000 1.052 16 S CB 0.454 63.594 63.200 -0.101 0.000 0.884 16 S HN 0.470 nan 8.310 nan 0.000 0.506 17 T N 0.417 114.953 114.554 -0.031 0.000 3.084 17 T HA 0.256 4.607 4.350 0.001 0.000 0.270 17 T C -0.340 174.350 174.700 -0.016 0.000 1.008 17 T CA -0.574 61.514 62.100 -0.021 0.000 0.900 17 T CB -0.199 68.659 68.868 -0.017 0.000 1.084 17 T HN 0.498 nan 8.240 nan 0.000 0.538 18 D N 3.971 124.360 120.400 -0.019 0.000 2.455 18 D HA 0.310 4.951 4.640 0.001 0.000 0.241 18 D C 0.605 176.901 176.300 -0.006 0.000 1.138 18 D CA 0.685 54.679 54.000 -0.011 0.000 0.877 18 D CB 1.225 42.019 40.800 -0.009 0.000 1.187 18 D HN 0.565 nan 8.370 nan 0.000 0.451 19 T N -1.804 112.748 114.554 -0.004 0.000 2.916 19 T HA 0.743 5.094 4.350 0.001 0.000 0.292 19 T C -0.192 174.507 174.700 -0.002 0.000 1.055 19 T CA -0.877 61.222 62.100 -0.003 0.000 1.009 19 T CB 1.578 70.442 68.868 -0.006 0.000 1.118 19 T HN 0.253 nan 8.240 nan 0.000 0.497 20 V N -1.613 118.300 119.914 -0.003 0.000 3.188 20 V HA 0.752 4.872 4.120 0.001 0.000 0.305 20 V C -1.678 174.410 176.094 -0.009 0.000 1.232 20 V CA -1.131 61.166 62.300 -0.005 0.000 1.043 20 V CB 2.188 34.011 31.823 0.000 0.000 1.068 20 V HN 0.992 nan 8.190 nan 0.000 0.439 21 D N 1.528 121.920 120.400 -0.014 0.000 2.272 21 D HA 0.756 5.397 4.640 0.001 0.000 0.247 21 D C -0.059 176.231 176.300 -0.016 0.000 0.990 21 D CA 0.124 54.114 54.000 -0.016 0.000 0.931 21 D CB 2.218 43.005 40.800 -0.021 0.000 1.195 21 D HN 1.108 nan 8.370 nan 0.000 0.477 22 T N -3.695 110.850 114.554 -0.015 0.000 2.838 22 T HA 0.311 4.662 4.350 0.001 0.000 0.292 22 T C 1.110 175.801 174.700 -0.015 0.000 1.113 22 T CA -0.698 61.394 62.100 -0.015 0.000 1.008 22 T CB 0.675 69.535 68.868 -0.012 0.000 1.259 22 T HN -0.025 nan 8.240 nan 0.000 0.520 23 V N 0.905 120.811 119.914 -0.015 0.000 2.287 23 V HA -0.076 4.045 4.120 0.001 0.000 0.248 23 V C 2.471 178.557 176.094 -0.013 0.000 1.053 23 V CA 1.787 64.078 62.300 -0.014 0.000 1.027 23 V CB -1.043 30.773 31.823 -0.013 0.000 0.646 23 V HN 0.736 nan 8.190 nan 0.000 0.447 24 L N -0.926 120.289 121.223 -0.012 0.000 2.446 24 L HA 0.234 4.574 4.340 0.001 0.000 0.219 24 L C 0.917 177.781 176.870 -0.010 0.000 1.116 24 L CA 0.518 55.352 54.840 -0.011 0.000 0.844 24 L CB 0.119 42.171 42.059 -0.011 0.000 0.970 24 L HN 0.420 nan 8.230 nan 0.000 0.457 25 E N 0.442 120.636 120.200 -0.011 0.000 2.347 25 E HA 0.289 4.640 4.350 0.001 0.000 0.285 25 E C -1.201 175.392 176.600 -0.011 0.000 0.925 25 E CA -0.580 55.814 56.400 -0.010 0.000 0.779 25 E CB 1.760 31.454 29.700 -0.009 0.000 1.233 25 E HN -0.033 nan 8.360 nan 0.000 0.414 26 K N 2.019 122.412 120.400 -0.011 0.000 2.106 26 K HA 0.307 4.628 4.320 0.001 0.000 0.246 26 K C -0.132 176.462 176.600 -0.010 0.000 0.987 26 K CA -0.801 55.479 56.287 -0.012 0.000 0.904 26 K CB 0.569 33.061 32.500 -0.013 0.000 1.071 26 K HN 0.626 nan 8.250 nan 0.000 0.453 27 N N 0.360 119.054 118.700 -0.010 0.000 2.696 27 N HA -0.166 4.575 4.740 0.001 0.000 0.256 27 N C -1.583 173.923 175.510 -0.006 0.000 1.031 27 N CA 0.189 53.234 53.050 -0.009 0.000 0.730 27 N CB -0.771 37.711 38.487 -0.009 0.000 0.894 27 N HN 0.273 nan 8.380 nan 0.000 0.544 28 V N 1.411 121.322 119.914 -0.005 0.000 2.383 28 V HA 0.320 4.441 4.120 0.001 0.000 0.275 28 V C 0.844 176.938 176.094 0.000 0.000 1.036 28 V CA -0.507 61.792 62.300 -0.002 0.000 0.889 28 V CB 1.619 33.441 31.823 -0.003 0.000 0.985 28 V HN 0.352 nan 8.190 nan 0.000 0.459 29 T N 5.533 120.088 114.554 0.001 0.000 2.851 29 T HA 0.481 4.831 4.350 0.001 0.000 0.298 29 T C 0.011 174.717 174.700 0.009 0.000 0.977 29 T CA -0.175 61.926 62.100 0.001 0.000 1.126 29 T CB 1.084 69.951 68.868 -0.002 0.000 0.916 29 T HN 0.708 nan 8.240 nan 0.000 0.529 30 V N 0.661 120.581 119.914 0.011 0.000 3.126 30 V HA 0.663 4.784 4.120 0.001 0.000 0.314 30 V C 1.208 177.313 176.094 0.018 0.000 1.138 30 V CA -0.560 61.757 62.300 0.029 0.000 1.034 30 V CB 1.270 33.118 31.823 0.042 0.000 1.075 30 V HN 0.843 nan 8.190 nan 0.000 0.442 31 T N -1.374 113.219 114.554 0.065 0.000 2.896 31 T HA 0.133 4.483 4.350 0.001 0.000 0.263 31 T C 0.496 175.022 174.700 -0.290 0.000 1.050 31 T CA 1.413 63.511 62.100 -0.004 0.000 1.140 31 T CB -0.480 68.569 68.868 0.301 0.000 0.877 31 T HN 0.896 nan 8.240 nan 0.000 0.457 32 H N 0.213 119.323 119.070 0.067 0.000 2.930 32 H HA 0.717 5.273 4.556 0.001 0.000 0.371 32 H C -0.767 174.579 175.328 0.030 0.000 1.169 32 H CA -0.493 55.581 56.048 0.044 0.000 1.157 32 H CB 2.197 31.980 29.762 0.034 0.000 1.789 32 H HN 0.437 nan 8.280 nan 0.000 0.547 33 S N 0.151 115.933 115.700 0.136 0.000 2.595 33 S HA 0.625 5.096 4.470 0.001 0.000 0.270 33 S C -1.298 173.341 174.600 0.066 0.000 1.145 33 S CA -0.787 57.463 58.200 0.082 0.000 0.825 33 S CB 0.907 64.138 63.200 0.051 0.000 1.107 33 S HN 0.845 nan 8.310 nan 0.000 0.461 34 V N -0.573 119.373 119.914 0.053 0.000 2.588 34 V HA 0.650 4.771 4.120 0.001 0.000 0.304 34 V C -0.312 175.810 176.094 0.045 0.000 1.042 34 V CA -0.811 61.518 62.300 0.048 0.000 0.877 34 V CB 1.284 33.135 31.823 0.046 0.000 0.996 34 V HN 1.064 nan 8.190 nan 0.000 0.425 35 N N 3.218 121.944 118.700 0.043 0.000 2.444 35 N HA 0.436 5.176 4.740 0.001 0.000 0.271 35 N C 0.382 175.932 175.510 0.067 0.000 1.069 35 N CA -0.717 52.360 53.050 0.045 0.000 0.965 35 N CB 1.257 39.766 38.487 0.036 0.000 1.092 35 N HN 0.840 nan 8.380 nan 0.000 0.476 36 L N 2.808 124.089 121.223 0.096 0.000 2.585 36 L HA 0.206 4.547 4.340 0.001 0.000 0.226 36 L C 0.039 177.040 176.870 0.219 0.000 1.113 36 L CA -0.052 54.889 54.840 0.169 0.000 0.876 36 L CB 0.138 42.354 42.059 0.263 0.000 1.072 36 L HN 0.533 nan 8.230 nan 0.000 0.468 37 L N 1.215 122.522 121.223 0.141 0.000 2.272 37 L HA 0.340 4.681 4.340 0.001 0.000 0.289 37 L C -0.040 176.888 176.870 0.097 0.000 1.032 37 L CA -0.210 54.709 54.840 0.132 0.000 0.810 37 L CB 1.079 43.170 42.059 0.054 0.000 1.205 37 L HN -0.078 nan 8.230 nan 0.000 0.422 38 E N 2.469 122.735 120.200 0.111 0.000 2.227 38 E HA 0.331 4.682 4.350 0.001 0.000 0.282 38 E C -0.606 176.052 176.600 0.096 0.000 1.015 38 E CA -0.149 56.304 56.400 0.088 0.000 0.823 38 E CB 1.065 30.816 29.700 0.085 0.000 1.081 38 E HN 0.629 nan 8.360 nan 0.000 0.396 39 D N 1.207 121.653 120.400 0.077 0.000 2.594 39 D HA 0.165 4.805 4.640 0.001 0.000 0.256 39 D C -0.791 175.548 176.300 0.066 0.000 1.393 39 D CA -0.379 53.672 54.000 0.085 0.000 0.797 39 D CB 0.017 40.851 40.800 0.057 0.000 1.110 39 D HN 0.111 nan 8.370 nan 0.000 0.495 40 S N -0.096 115.636 115.700 0.053 0.000 2.503 40 S HA 0.699 5.170 4.470 0.001 0.000 0.301 40 S C -0.864 173.768 174.600 0.054 0.000 1.087 40 S CA -0.790 57.402 58.200 -0.012 0.000 1.042 40 S CB 1.189 64.373 63.200 -0.028 0.000 1.043 40 S HN 0.583 nan 8.310 nan 0.000 0.489 41 H N -0.647 118.443 119.070 0.035 0.000 2.985 41 H HA 0.605 5.162 4.556 0.001 0.000 0.360 41 H C -0.600 174.735 175.328 0.012 0.000 1.221 41 H CA -1.158 54.909 56.048 0.031 0.000 1.121 41 H CB 0.530 30.326 29.762 0.056 0.000 1.854 41 H HN 0.636 nan 8.280 nan 0.000 0.551 45 K N 0.185 120.631 120.400 0.076 0.000 2.435 45 K HA 0.627 4.948 4.320 0.001 0.000 0.251 45 K C -0.860 175.787 176.600 0.078 0.000 0.954 45 K CA -0.889 55.436 56.287 0.062 0.000 0.820 45 K CB 2.629 35.127 32.500 -0.003 0.000 1.292 45 K HN -0.011 nan 8.250 nan 0.000 0.436 46 L N 2.540 123.831 121.223 0.113 0.000 2.259 46 L HA 0.334 4.675 4.340 0.001 0.000 0.288 46 L C -0.471 176.499 176.870 0.166 0.000 1.051 46 L CA -0.731 54.197 54.840 0.147 0.000 0.824 46 L CB 0.535 42.682 42.059 0.146 0.000 1.206 46 L HN 0.613 nan 8.230 nan 0.000 0.429 47 c N 2.435 121.142 118.600 0.179 0.000 2.354 47 c HA 0.599 5.169 4.570 0.001 0.000 0.381 47 c C 0.951 175.153 174.090 0.187 0.000 1.240 47 c CA -0.830 55.588 56.329 0.149 0.000 2.089 47 c CB 1.690 44.262 42.510 0.103 0.000 2.234 47 c HN 0.884 nan 8.230 nan 0.000 0.544 48 R N 0.529 121.099 120.500 0.115 0.000 2.523 48 R HA 0.509 4.850 4.340 0.001 0.000 0.216 48 R C 1.117 177.487 176.300 0.116 0.000 1.279 48 R CA 0.331 56.491 56.100 0.101 0.000 1.015 48 R CB -0.854 29.467 30.300 0.035 0.000 1.756 48 R HN 0.927 nan 8.270 nan 0.000 0.528 49 G N -0.464 108.353 108.800 0.029 0.000 2.372 49 G HA2 -0.198 3.763 3.960 0.001 0.000 0.330 49 G HA3 -0.198 3.763 3.960 0.001 0.000 0.330 49 G C 1.045 175.946 174.900 0.002 0.000 0.768 49 G CA 1.456 46.562 45.100 0.010 0.000 0.794 49 G HN 1.376 nan 8.290 nan 0.000 0.495 50 G N -1.724 107.082 108.800 0.010 0.000 2.189 50 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 50 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 50 G C 0.350 175.246 174.900 -0.008 0.000 0.975 50 G CA 0.515 45.616 45.100 0.002 0.000 0.644 50 G HN 1.039 nan 8.290 nan 0.000 0.537 51 I N 1.293 121.857 120.570 -0.010 0.000 2.354 51 I HA 0.621 4.792 4.170 0.001 0.000 0.292 51 I C 0.914 177.009 176.117 -0.037 0.000 0.989 51 I CA -0.583 60.698 61.300 -0.032 0.000 1.188 51 I CB 1.703 39.669 38.000 -0.056 0.000 1.342 51 I HN 0.239 nan 8.210 nan 0.000 0.457 52 A N 8.959 131.748 122.820 -0.053 0.000 2.425 52 A HA 0.496 4.816 4.320 0.001 0.000 0.242 52 A C -2.284 175.194 177.584 -0.177 0.000 1.077 52 A CA -0.959 51.025 52.037 -0.089 0.000 0.781 52 A CB -0.355 18.601 19.000 -0.074 0.000 1.020 52 A HN 0.479 nan 8.150 nan 0.000 0.494 53 P HA 0.274 nan 4.420 nan 0.000 0.276 53 P C -0.862 176.208 177.300 -0.384 0.000 1.261 53 P CA -0.467 62.251 63.100 -0.637 0.000 0.800 53 P CB 0.737 31.707 31.700 -1.217 0.000 1.066 54 L N 1.827 122.796 121.223 -0.424 0.000 2.268 54 L HA 0.258 4.599 4.340 0.001 0.000 0.289 54 L C 0.055 176.653 176.870 -0.454 0.000 1.064 54 L CA 0.036 54.603 54.840 -0.454 0.000 0.824 54 L CB -0.217 41.383 42.059 -0.764 0.000 1.202 54 L HN 0.225 nan 8.230 nan 0.000 0.433 55 Q N 5.114 124.712 119.800 -0.337 0.000 2.389 55 Q HA 0.200 4.541 4.340 0.001 0.000 0.244 55 Q C 0.701 176.528 176.000 -0.288 0.000 1.056 55 Q CA 0.085 55.728 55.803 -0.266 0.000 0.908 55 Q CB 1.218 29.850 28.738 -0.176 0.000 1.273 55 Q HN 0.837 nan 8.270 nan 0.000 0.471 56 L N 1.785 122.820 121.223 -0.314 0.000 2.395 56 L HA -0.037 4.304 4.340 0.001 0.000 0.218 56 L C 1.538 178.309 176.870 -0.164 0.000 1.130 56 L CA 0.703 55.368 54.840 -0.291 0.000 0.826 56 L CB -0.453 41.424 42.059 -0.303 0.000 0.941 56 L HN 0.897 nan 8.230 nan 0.000 0.451 57 G N 2.008 110.727 108.800 -0.134 0.000 2.692 57 G HA2 -0.455 3.506 3.960 0.001 0.000 0.339 57 G HA3 -0.455 3.506 3.960 0.001 0.000 0.339 57 G C 1.095 175.957 174.900 -0.062 0.000 1.226 57 G CA 0.898 45.947 45.100 -0.085 0.000 0.979 57 G HN 0.398 nan 8.290 nan 0.000 0.549 58 K N 0.804 121.177 120.400 -0.045 0.000 2.439 58 K HA 0.132 4.452 4.320 0.001 0.000 0.197 58 K C 0.977 177.563 176.600 -0.023 0.000 1.041 58 K CA 1.201 57.472 56.287 -0.027 0.000 0.970 58 K CB -0.745 31.747 32.500 -0.015 0.000 0.773 58 K HN 0.508 nan 8.250 nan 0.000 0.479 59 c N 2.373 120.952 118.600 -0.034 0.000 2.358 59 c HA 0.431 5.002 4.570 0.001 0.000 0.354 59 c C 0.336 174.405 174.090 -0.035 0.000 1.183 59 c CA -0.964 55.354 56.329 -0.018 0.000 2.150 59 c CB 1.043 43.555 42.510 0.003 0.000 2.361 59 c HN 0.658 nan 8.230 nan 0.000 0.535 60 N N -0.182 118.515 118.700 -0.004 0.000 2.619 60 N HA 0.501 5.242 4.740 0.001 0.000 0.294 60 N C 0.270 175.818 175.510 0.063 0.000 1.279 60 N CA -0.777 52.273 53.050 -0.000 0.000 0.867 60 N CB 0.136 38.629 38.487 0.010 0.000 1.329 60 N HN 0.298 nan 8.380 nan 0.000 0.557 61 I N 0.194 120.816 120.570 0.086 0.000 2.151 61 I HA -0.265 3.906 4.170 0.001 0.000 0.243 61 I C 2.382 178.583 176.117 0.139 0.000 1.080 61 I CA 2.143 63.541 61.300 0.164 0.000 1.339 61 I CB -1.105 36.899 38.000 0.008 0.000 1.039 61 I HN 0.800 nan 8.210 nan 0.000 0.409 62 A N 0.310 123.183 122.820 0.089 0.000 1.873 62 A HA -0.205 4.116 4.320 0.001 0.000 0.218 62 A C 2.525 180.109 177.584 0.000 0.000 1.193 62 A CA 2.270 54.274 52.037 -0.056 0.000 0.629 62 A CB -1.678 17.096 19.000 -0.378 0.000 0.826 62 A HN 0.474 nan 8.150 nan 0.000 0.447 63 G N -1.712 107.104 108.800 0.026 0.000 2.440 63 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 63 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 63 G C 1.362 176.348 174.900 0.144 0.000 1.154 63 G CA 1.246 46.392 45.100 0.077 0.000 0.767 63 G HN 0.723 nan 8.290 nan 0.000 0.552 64 W N 1.441 122.708 121.300 -0.056 0.000 2.353 64 W HA -0.009 4.651 4.660 0.001 0.000 0.319 64 W C 2.268 178.763 176.519 -0.039 0.000 1.207 64 W CA 1.380 58.690 57.345 -0.060 0.000 1.291 64 W CB -0.725 28.659 29.460 -0.126 0.000 1.159 64 W HN 0.126 nan 8.180 nan 0.000 0.478 65 L N 0.306 121.337 121.223 -0.319 0.000 2.141 65 L HA -0.189 4.152 4.340 0.001 0.000 0.209 65 L C 2.458 179.235 176.870 -0.156 0.000 1.094 65 L CA 1.026 55.544 54.840 -0.538 0.000 0.763 65 L CB -0.842 40.881 42.059 -0.560 0.000 0.908 65 L HN 0.087 nan 8.230 nan 0.000 0.437 66 L N -0.518 120.639 121.223 -0.110 0.000 2.270 66 L HA 0.101 4.442 4.340 0.001 0.000 0.210 66 L C 1.268 178.133 176.870 -0.007 0.000 1.104 66 L CA 0.660 55.394 54.840 -0.176 0.000 0.804 66 L CB -0.422 41.324 42.059 -0.521 0.000 0.937 66 L HN 0.475 nan 8.230 nan 0.000 0.450 67 G N 1.271 110.116 108.800 0.075 0.000 2.255 67 G HA2 -0.253 3.708 3.960 0.001 0.000 0.239 67 G HA3 -0.253 3.708 3.960 0.001 0.000 0.239 67 G C 0.011 175.007 174.900 0.159 0.000 1.083 67 G CA -0.114 45.053 45.100 0.112 0.000 0.826 67 G HN 0.352 nan 8.290 nan 0.000 0.493 68 N N 0.495 119.312 118.700 0.195 0.000 2.356 68 N HA 0.107 4.847 4.740 0.001 0.000 0.252 68 N C -0.368 175.171 175.510 0.048 0.000 1.241 68 N CA -0.654 52.467 53.050 0.118 0.000 0.861 68 N CB 1.021 39.579 38.487 0.119 0.000 1.075 68 N HN 0.097 nan 8.380 nan 0.000 0.461 69 P HA -0.116 nan 4.420 nan 0.000 0.218 69 P C 0.472 177.860 177.300 0.146 0.000 1.146 69 P CA 1.176 64.307 63.100 0.052 0.000 0.813 69 P CB 0.277 32.048 31.700 0.119 0.000 0.778 70 E N -1.698 118.570 120.200 0.115 0.000 2.511 70 E HA -0.008 4.343 4.350 0.001 0.000 0.196 70 E C 0.574 177.225 176.600 0.085 0.000 1.066 70 E CA 0.460 56.925 56.400 0.108 0.000 0.871 70 E CB -0.499 29.241 29.700 0.066 0.000 0.863 70 E HN 0.304 nan 8.360 nan 0.000 0.520 71 c N 0.661 119.311 118.600 0.084 0.000 2.881 71 c HA 0.209 4.780 4.570 0.001 0.000 0.290 71 c C 1.443 175.581 174.090 0.080 0.000 1.362 71 c CA -0.913 55.463 56.329 0.079 0.000 1.757 71 c CB -0.545 42.030 42.510 0.108 0.000 2.265 71 c HN 0.184 nan 8.230 nan 0.000 0.600 72 D N 1.579 122.021 120.400 0.071 0.000 2.228 72 D HA -0.118 4.522 4.640 0.001 0.000 0.203 72 D C 1.956 178.288 176.300 0.052 0.000 0.988 72 D CA 1.055 55.083 54.000 0.047 0.000 0.864 72 D CB -0.103 40.718 40.800 0.036 0.000 0.928 72 D HN 0.476 nan 8.370 nan 0.000 0.469 73 L N -0.085 121.168 121.223 0.051 0.000 2.127 73 L HA -0.156 4.185 4.340 0.001 0.000 0.211 73 L C 2.133 179.022 176.870 0.031 0.000 1.089 73 L CA 0.726 55.585 54.840 0.032 0.000 0.757 73 L CB -0.163 41.902 42.059 0.010 0.000 0.899 73 L HN 0.134 nan 8.230 nan 0.000 0.434 74 L N -1.172 120.081 121.223 0.049 0.000 2.313 74 L HA -0.142 4.198 4.340 0.001 0.000 0.214 74 L C 2.363 179.342 176.870 0.182 0.000 1.119 74 L CA 0.269 55.155 54.840 0.076 0.000 0.809 74 L CB -0.375 41.729 42.059 0.076 0.000 0.933 74 L HN 0.248 nan 8.230 nan 0.000 0.449 75 L N 0.270 121.583 121.223 0.150 0.000 2.064 75 L HA -0.277 4.064 4.340 0.001 0.000 0.216 75 L C 2.571 179.533 176.870 0.153 0.000 1.077 75 L CA 2.219 57.139 54.840 0.133 0.000 0.766 75 L CB -1.109 40.971 42.059 0.035 0.000 0.890 75 L HN 0.494 nan 8.230 nan 0.000 0.435 76 T N -4.177 110.451 114.554 0.124 0.000 3.129 76 T HA 0.181 4.532 4.350 0.001 0.000 0.251 76 T C 0.486 175.281 174.700 0.157 0.000 1.117 76 T CA -0.260 61.914 62.100 0.123 0.000 1.034 76 T CB -0.265 68.649 68.868 0.076 0.000 0.968 76 T HN -0.020 nan 8.240 nan 0.000 0.526 77 V N 2.985 123.015 119.914 0.193 0.000 2.465 77 V HA 0.530 4.651 4.120 0.001 0.000 0.279 77 V C 0.770 177.032 176.094 0.280 0.000 1.045 77 V CA -0.046 62.362 62.300 0.181 0.000 0.938 77 V CB 1.219 33.101 31.823 0.099 0.000 0.986 77 V HN 0.646 nan 8.190 nan 0.000 0.467 78 S N 1.300 117.106 115.700 0.176 0.000 3.067 78 S HA 0.303 4.774 4.470 0.001 0.000 0.253 78 S C -0.044 174.434 174.600 -0.203 0.000 0.942 78 S CA -0.120 58.079 58.200 -0.002 0.000 1.197 78 S CB 0.476 63.841 63.200 0.276 0.000 1.143 78 S HN 0.677 nan 8.310 nan 0.000 0.638 79 S N 1.034 116.689 115.700 -0.075 0.000 2.543 79 S HA 0.792 5.263 4.470 0.001 0.000 0.271 79 S C -1.973 172.560 174.600 -0.112 0.000 1.148 79 S CA -0.632 57.363 58.200 -0.342 0.000 0.914 79 S CB 0.925 64.002 63.200 -0.205 0.000 1.096 79 S HN 0.792 nan 8.310 nan 0.000 0.471 80 W N 2.241 123.441 121.300 -0.167 0.000 3.248 80 W HA 0.543 5.203 4.660 0.001 0.000 0.311 80 W C 0.381 176.813 176.519 -0.145 0.000 1.258 80 W CA -0.256 56.971 57.345 -0.196 0.000 1.191 80 W CB 0.107 29.405 29.460 -0.271 0.000 1.389 80 W HN 0.473 nan 8.180 nan 0.000 0.561 81 S N 0.255 115.969 115.700 0.023 0.000 2.406 81 S HA 0.208 4.679 4.470 0.001 0.000 0.224 81 S C -0.038 174.747 174.600 0.309 0.000 1.030 81 S CA 1.373 59.627 58.200 0.090 0.000 0.958 81 S CB -0.576 62.696 63.200 0.119 0.000 0.811 81 S HN 0.953 nan 8.310 nan 0.000 0.489 82 Y N -1.500 118.933 120.300 0.223 0.000 2.620 82 Y HA 0.673 5.224 4.550 0.001 0.000 0.331 82 Y C -1.517 174.374 175.900 -0.013 0.000 1.173 82 Y CA -1.805 56.387 58.100 0.153 0.000 1.076 82 Y CB 0.494 38.968 38.460 0.023 0.000 1.336 82 Y HN -0.045 nan 8.280 nan 0.000 0.459 83 I N 3.161 123.684 120.570 -0.077 0.000 2.331 83 I HA 0.496 4.667 4.170 0.001 0.000 0.292 83 I C -0.740 175.266 176.117 -0.186 0.000 0.998 83 I CA -1.179 59.891 61.300 -0.383 0.000 1.267 83 I CB 1.510 39.176 38.000 -0.556 0.000 1.386 83 I HN 0.465 nan 8.210 nan 0.000 0.476 84 V N 6.427 126.193 119.914 -0.247 0.000 2.384 84 V HA 0.322 4.442 4.120 0.001 0.000 0.287 84 V C -0.066 175.926 176.094 -0.171 0.000 1.020 84 V CA -0.606 61.614 62.300 -0.133 0.000 0.850 84 V CB 1.518 33.289 31.823 -0.086 0.000 0.987 84 V HN 0.690 nan 8.190 nan 0.000 0.436 85 E N 2.301 122.426 120.200 -0.124 0.000 2.183 85 E HA 0.556 4.907 4.350 0.001 0.000 0.271 85 E C -0.150 176.406 176.600 -0.074 0.000 0.919 85 E CA -0.413 55.921 56.400 -0.109 0.000 0.781 85 E CB 2.277 31.921 29.700 -0.094 0.000 1.140 85 E HN 0.854 nan 8.360 nan 0.000 0.402 86 T N -1.074 113.442 114.554 -0.063 0.000 2.893 86 T HA 0.212 4.562 4.350 0.001 0.000 0.279 86 T C 1.066 175.748 174.700 -0.029 0.000 0.991 86 T CA -0.612 61.464 62.100 -0.041 0.000 0.950 86 T CB 1.290 70.135 68.868 -0.037 0.000 1.223 86 T HN 0.198 nan 8.240 nan 0.000 0.585 87 S N 0.758 116.448 115.700 -0.017 0.000 2.481 87 S HA 0.019 4.490 4.470 0.001 0.000 0.231 87 S C 1.080 175.672 174.600 -0.012 0.000 0.996 87 S CA 0.334 58.528 58.200 -0.010 0.000 0.942 87 S CB -0.397 62.802 63.200 -0.001 0.000 0.768 87 S HN 0.665 nan 8.310 nan 0.000 0.520 88 N N 1.283 119.974 118.700 -0.016 0.000 2.380 88 N HA 0.180 4.921 4.740 0.001 0.000 0.255 88 N C -0.825 174.673 175.510 -0.020 0.000 1.158 88 N CA 0.035 53.075 53.050 -0.015 0.000 0.878 88 N CB 0.769 39.248 38.487 -0.013 0.000 1.138 88 N HN 0.008 nan 8.380 nan 0.000 0.509 89 S N 1.087 116.772 115.700 -0.025 0.000 4.139 89 S HA 0.099 4.570 4.470 0.001 0.000 0.215 89 S C 0.589 175.177 174.600 -0.020 0.000 1.390 89 S CA -0.386 57.797 58.200 -0.029 0.000 0.885 89 S CB 0.141 63.316 63.200 -0.040 0.000 1.560 89 S HN 0.202 nan 8.310 nan 0.000 0.449 90 D N 1.338 121.729 120.400 -0.016 0.000 2.367 90 D HA 0.013 4.653 4.640 0.001 0.000 0.207 90 D C -0.014 176.279 176.300 -0.011 0.000 1.034 90 D CA 0.192 54.184 54.000 -0.014 0.000 0.861 90 D CB 0.009 40.803 40.800 -0.010 0.000 0.943 90 D HN 0.413 nan 8.370 nan 0.000 0.515 91 N N 0.829 119.526 118.700 -0.005 0.000 2.549 91 N HA 0.273 5.013 4.740 0.001 0.000 0.267 91 N C 0.625 176.141 175.510 0.011 0.000 1.182 91 N CA -0.377 52.678 53.050 0.008 0.000 1.019 91 N CB 1.077 39.574 38.487 0.017 0.000 1.380 91 N HN 0.066 nan 8.380 nan 0.000 0.505 92 G N 0.088 108.886 108.800 -0.002 0.000 2.851 92 G HA2 0.057 4.018 3.960 0.001 0.000 0.208 92 G HA3 0.057 4.018 3.960 0.001 0.000 0.208 92 G C -0.253 174.656 174.900 0.014 0.000 1.894 92 G CA -0.305 44.779 45.100 -0.027 0.000 0.732 92 G HN 0.386 nan 8.290 nan 0.000 0.802 93 T N 0.145 114.678 114.554 -0.034 0.000 2.782 93 T HA 0.288 4.639 4.350 0.001 0.000 0.298 93 T C 1.449 176.241 174.700 0.152 0.000 0.944 93 T CA 0.052 62.177 62.100 0.043 0.000 1.001 93 T CB 0.251 69.058 68.868 -0.103 0.000 0.932 93 T HN 0.685 nan 8.240 nan 0.000 0.524 94 c N 1.763 120.464 118.600 0.168 0.000 2.432 94 c HA 0.166 4.737 4.570 0.001 0.000 0.282 94 c C 0.958 175.125 174.090 0.129 0.000 1.388 94 c CA -0.863 55.508 56.329 0.069 0.000 1.777 94 c CB -1.795 40.690 42.510 -0.042 0.000 1.882 94 c HN 0.826 nan 8.230 nan 0.000 0.520 95 Y N 4.270 124.683 120.300 0.189 0.000 2.335 95 Y HA 0.464 5.015 4.550 0.001 0.000 0.339 95 Y C -2.053 174.006 175.900 0.265 0.000 0.987 95 Y CA -2.878 55.367 58.100 0.242 0.000 1.140 95 Y CB 0.940 39.603 38.460 0.338 0.000 1.173 95 Y HN 0.090 nan 8.280 nan 0.000 0.486 96 P HA 0.261 nan 4.420 nan 0.000 0.265 96 P C -0.147 177.316 177.300 0.271 0.000 1.187 96 P CA 0.606 63.792 63.100 0.144 0.000 0.766 96 P CB 1.164 32.863 31.700 -0.001 0.000 0.820 97 G N 1.061 109.987 108.800 0.209 0.000 2.324 97 G HA2 0.257 4.217 3.960 0.001 0.000 0.293 97 G HA3 0.257 4.217 3.960 0.001 0.000 0.293 97 G C -2.149 172.832 174.900 0.134 0.000 1.297 97 G CA -0.615 44.581 45.100 0.160 0.000 0.853 97 G HN 0.593 nan 8.290 nan 0.000 0.535 98 D N -0.859 119.576 120.400 0.059 0.000 2.168 98 D HA 0.597 5.238 4.640 0.001 0.000 0.246 98 D C -1.008 175.329 176.300 0.061 0.000 1.050 98 D CA -0.576 53.457 54.000 0.054 0.000 0.857 98 D CB 1.285 42.089 40.800 0.007 0.000 1.169 98 D HN 0.283 nan 8.370 nan 0.000 0.453 99 F N 5.396 125.322 119.950 -0.039 0.000 2.313 99 F HA 0.313 4.840 4.527 0.001 0.000 0.369 99 F C -0.012 175.785 175.800 -0.006 0.000 1.109 99 F CA -1.182 56.788 58.000 -0.049 0.000 1.132 99 F CB 0.371 39.248 39.000 -0.204 0.000 1.291 99 F HN 0.218 nan 8.300 nan 0.000 0.496 100 I N 5.741 126.362 120.570 0.084 0.000 2.683 100 I HA -0.082 4.089 4.170 0.001 0.000 0.286 100 I C 0.597 176.990 176.117 0.458 0.000 1.175 100 I CA 0.365 61.748 61.300 0.138 0.000 1.429 100 I CB -0.159 37.770 38.000 -0.117 0.000 1.371 100 I HN 0.657 nan 8.210 nan 0.000 0.569 101 D N 4.505 125.133 120.400 0.379 0.000 2.701 101 D HA -0.299 4.342 4.640 0.001 0.000 0.235 101 D C 0.989 177.620 176.300 0.552 0.000 1.155 101 D CA 0.718 54.985 54.000 0.445 0.000 0.649 101 D CB -1.188 39.878 40.800 0.444 0.000 1.050 101 D HN 0.725 nan 8.370 nan 0.000 0.425 102 Y N 0.802 121.244 120.300 0.238 0.000 2.181 102 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 102 Y C 1.993 177.787 175.900 -0.176 0.000 1.146 102 Y CA 2.267 60.282 58.100 -0.141 0.000 1.164 102 Y CB 0.120 38.373 38.460 -0.346 0.000 0.982 102 Y HN -0.010 nan 8.280 nan 0.000 0.515 103 E N 0.161 120.265 120.200 -0.160 0.000 2.106 103 E HA -0.156 4.194 4.350 0.001 0.000 0.192 103 E C 2.105 178.595 176.600 -0.183 0.000 0.984 103 E CA 1.372 57.626 56.400 -0.245 0.000 0.806 103 E CB -0.225 29.434 29.700 -0.069 0.000 0.750 103 E HN 0.441 nan 8.360 nan 0.000 0.458 104 E N 0.133 120.328 120.200 -0.009 0.000 2.110 104 E HA -0.154 4.197 4.350 0.001 0.000 0.193 104 E C 2.074 178.636 176.600 -0.063 0.000 0.988 104 E CA 0.540 56.991 56.400 0.085 0.000 0.804 104 E CB -0.226 29.663 29.700 0.316 0.000 0.745 104 E HN 0.188 nan 8.360 nan 0.000 0.458 105 L N 1.387 122.427 121.223 -0.305 0.000 2.046 105 L HA -0.141 4.200 4.340 0.001 0.000 0.208 105 L C 2.252 178.788 176.870 -0.556 0.000 1.077 105 L CA 1.647 55.986 54.840 -0.835 0.000 0.747 105 L CB -0.260 41.015 42.059 -1.306 0.000 0.896 105 L HN -0.074 nan 8.230 nan 0.000 0.432 106 R N -0.542 119.624 120.500 -0.558 0.000 2.091 106 R HA -0.220 4.121 4.340 0.001 0.000 0.238 106 R C 2.220 178.373 176.300 -0.245 0.000 1.136 106 R CA 1.509 57.347 56.100 -0.436 0.000 0.959 106 R CB -0.427 29.563 30.300 -0.516 0.000 0.856 106 R HN 0.378 nan 8.270 nan 0.000 0.437 107 E N 0.786 120.869 120.200 -0.195 0.000 2.085 107 E HA -0.201 4.150 4.350 0.001 0.000 0.194 107 E C 2.004 178.570 176.600 -0.058 0.000 0.994 107 E CA 1.448 57.792 56.400 -0.093 0.000 0.801 107 E CB 0.013 29.686 29.700 -0.044 0.000 0.743 107 E HN 0.187 nan 8.360 nan 0.000 0.453 108 Q N -0.499 119.253 119.800 -0.081 0.000 2.124 108 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 108 Q C 2.041 178.033 176.000 -0.013 0.000 0.977 108 Q CA 0.894 56.677 55.803 -0.034 0.000 0.850 108 Q CB -0.233 28.460 28.738 -0.076 0.000 0.901 108 Q HN 0.296 nan 8.270 nan 0.000 0.429 109 L N 0.559 121.748 121.223 -0.057 0.000 2.465 109 L HA -0.047 4.294 4.340 0.001 0.000 0.224 109 L C 2.084 179.021 176.870 0.111 0.000 1.145 109 L CA 1.122 55.989 54.840 0.044 0.000 0.834 109 L CB -0.545 41.514 42.059 0.000 0.000 0.944 109 L HN 0.011 nan 8.230 nan 0.000 0.451 110 S N -1.052 114.677 115.700 0.048 0.000 2.474 110 S HA -0.071 4.400 4.470 0.001 0.000 0.235 110 S C 1.525 176.182 174.600 0.095 0.000 0.997 110 S CA 1.063 59.302 58.200 0.065 0.000 0.949 110 S CB -0.220 62.990 63.200 0.017 0.000 0.766 110 S HN 0.608 nan 8.310 nan 0.000 0.517 111 S N 0.202 115.959 115.700 0.095 0.000 2.651 111 S HA 0.407 4.877 4.470 0.001 0.000 0.246 111 S C -0.190 174.471 174.600 0.101 0.000 1.039 111 S CA -0.565 57.686 58.200 0.085 0.000 1.013 111 S CB 0.255 63.493 63.200 0.063 0.000 0.861 111 S HN 0.061 nan 8.310 nan 0.000 0.485 112 V N 3.009 123.024 119.914 0.169 0.000 2.350 112 V HA 0.396 4.517 4.120 0.001 0.000 0.285 112 V C 0.912 177.073 176.094 0.112 0.000 1.014 112 V CA -0.285 62.127 62.300 0.186 0.000 0.831 112 V CB 1.338 33.365 31.823 0.339 0.000 1.000 112 V HN 0.582 nan 8.190 nan 0.000 0.433 113 S N 2.267 117.851 115.700 -0.194 0.000 2.517 113 S HA 0.242 4.713 4.470 0.001 0.000 0.214 113 S C 0.615 174.475 174.600 -1.234 0.000 0.991 113 S CA 0.315 58.163 58.200 -0.587 0.000 0.906 113 S CB 0.174 63.179 63.200 -0.325 0.000 0.789 113 S HN 1.085 nan 8.310 nan 0.000 0.513 114 S N 0.187 115.329 115.700 -0.931 0.000 2.627 114 S HA 0.714 5.185 4.470 0.001 0.000 0.268 114 S C -1.326 173.120 174.600 -0.257 0.000 1.130 114 S CA -0.987 56.637 58.200 -0.959 0.000 0.819 114 S CB 0.648 63.512 63.200 -0.560 0.000 1.100 114 S HN 0.852 nan 8.310 nan 0.000 0.465 115 F N -0.973 118.985 119.950 0.013 0.000 2.985 115 F HA 0.899 5.426 4.527 0.001 0.000 0.322 115 F C -1.756 174.167 175.800 0.205 0.000 1.187 115 F CA -1.393 56.715 58.000 0.179 0.000 0.910 115 F CB 0.465 39.667 39.000 0.338 0.000 1.411 115 F HN 0.706 nan 8.300 nan 0.000 0.492 116 E N 1.018 121.609 120.200 0.652 0.000 2.255 116 E HA 0.275 4.625 4.350 0.001 0.000 0.256 116 E C -1.388 175.408 176.600 0.327 0.000 0.887 116 E CA -0.932 55.733 56.400 0.442 0.000 0.782 116 E CB 2.394 32.246 29.700 0.253 0.000 1.214 116 E HN 0.576 nan 8.360 nan 0.000 0.417 117 K N 4.600 125.128 120.400 0.214 0.000 2.276 117 K HA 0.382 4.702 4.320 0.001 0.000 0.283 117 K C -1.104 175.552 176.600 0.094 0.000 1.044 117 K CA -0.326 55.869 56.287 -0.153 0.000 0.944 117 K CB 0.416 32.780 32.500 -0.227 0.000 1.012 117 K HN 0.495 nan 8.250 nan 0.000 0.472 118 F N 0.277 120.127 119.950 -0.166 0.000 2.601 118 F HA 0.318 4.845 4.527 0.001 0.000 0.309 118 F C -0.602 175.103 175.800 -0.160 0.000 1.089 118 F CA -1.215 56.740 58.000 -0.075 0.000 0.940 118 F CB 1.231 40.160 39.000 -0.119 0.000 1.273 118 F HN 0.479 nan 8.300 nan 0.000 0.450 119 E N 3.917 123.974 120.200 -0.238 0.000 1.858 119 E HA 0.101 4.451 4.350 0.001 0.000 0.267 119 E C 1.023 177.296 176.600 -0.544 0.000 1.215 119 E CA -0.167 55.770 56.400 -0.771 0.000 0.952 119 E CB 0.417 29.684 29.700 -0.720 0.000 1.058 119 E HN 0.875 nan 8.360 nan 0.000 0.407 120 I N 4.148 124.204 120.570 -0.858 0.000 2.163 120 I HA -0.209 3.962 4.170 0.001 0.000 0.243 120 I C -0.017 175.734 176.117 -0.611 0.000 1.085 120 I CA 1.315 62.091 61.300 -0.874 0.000 1.347 120 I CB 0.229 37.443 38.000 -1.310 0.000 1.044 120 I HN 0.396 nan 8.210 nan 0.000 0.408 121 F N 1.755 121.523 119.950 -0.303 0.000 2.443 121 F HA 0.409 4.937 4.527 0.001 0.000 0.369 121 F C -2.284 173.375 175.800 -0.235 0.000 1.090 121 F CA -2.396 55.463 58.000 -0.234 0.000 1.129 121 F CB 0.674 39.610 39.000 -0.107 0.000 1.367 121 F HN -0.140 nan 8.300 nan 0.000 0.465 122 P HA -0.088 nan 4.420 nan 0.000 0.262 122 P C 0.748 178.021 177.300 -0.044 0.000 1.182 122 P CA 0.244 63.282 63.100 -0.104 0.000 0.761 122 P CB 0.874 32.522 31.700 -0.087 0.000 0.795 123 K N 2.615 123.027 120.400 0.020 0.000 2.097 123 K HA -0.142 4.178 4.320 0.001 0.000 0.206 123 K C 1.263 177.927 176.600 0.107 0.000 1.049 123 K CA 2.021 58.389 56.287 0.135 0.000 0.933 123 K CB -0.296 32.275 32.500 0.119 0.000 0.717 123 K HN 0.531 nan 8.250 nan 0.000 0.442 124 T N -2.323 112.252 114.554 0.036 0.000 3.107 124 T HA 0.081 4.432 4.350 0.001 0.000 0.249 124 T C 1.174 175.864 174.700 -0.017 0.000 1.096 124 T CA 0.533 62.647 62.100 0.024 0.000 1.012 124 T CB 0.263 69.142 68.868 0.018 0.000 0.977 124 T HN 0.250 nan 8.240 nan 0.000 0.527 125 S N -1.026 114.630 115.700 -0.074 0.000 2.684 125 S HA 0.240 4.711 4.470 0.001 0.000 0.268 125 S C 1.559 176.010 174.600 -0.249 0.000 1.075 125 S CA -0.178 57.951 58.200 -0.119 0.000 1.184 125 S CB -0.000 63.145 63.200 -0.091 0.000 1.129 125 S HN 0.282 nan 8.310 nan 0.000 0.630 126 S N 0.797 116.222 115.700 -0.459 0.000 2.470 126 S HA 0.178 4.649 4.470 0.001 0.000 0.225 126 S C -0.390 173.514 174.600 -1.160 0.000 1.006 126 S CA 0.083 57.697 58.200 -0.976 0.000 0.934 126 S CB -0.285 62.028 63.200 -1.479 0.000 0.778 126 S HN 0.801 nan 8.310 nan 0.000 0.517 127 W N 1.236 122.496 121.300 -0.067 0.000 1.950 127 W HA 0.432 5.093 4.660 0.001 0.000 0.289 127 W C -2.561 173.953 176.519 -0.008 0.000 0.883 127 W CA -1.839 55.483 57.345 -0.039 0.000 2.031 127 W CB -0.140 29.285 29.460 -0.058 0.000 2.266 127 W HN 0.024 nan 8.180 nan 0.000 0.400 128 P HA -0.184 nan 4.420 nan 0.000 0.216 128 P C 0.888 178.192 177.300 0.007 0.000 1.150 128 P CA 1.626 64.743 63.100 0.029 0.000 0.837 128 P CB 0.327 32.018 31.700 -0.015 0.000 0.786 129 N N -1.061 117.635 118.700 -0.006 0.000 2.295 129 N HA 0.040 4.781 4.740 0.001 0.000 0.221 129 N C -0.073 175.101 175.510 -0.560 0.000 1.129 129 N CA 0.326 53.237 53.050 -0.231 0.000 0.836 129 N CB 0.039 38.355 38.487 -0.286 0.000 1.040 129 N HN 0.376 nan 8.380 nan 0.000 0.494 130 H N -0.300 118.727 119.070 -0.072 0.000 3.012 130 H HA 0.173 4.729 4.556 0.001 0.000 0.367 130 H C -0.754 174.524 175.328 -0.083 0.000 1.211 130 H CA -0.629 55.327 56.048 -0.153 0.000 1.139 130 H CB 2.128 31.730 29.762 -0.267 0.000 1.838 130 H HN -0.025 nan 8.280 nan 0.000 0.550 131 E N 1.474 121.679 120.200 0.007 0.000 2.324 131 E HA 0.082 4.433 4.350 0.001 0.000 0.271 131 E C -0.036 176.541 176.600 -0.037 0.000 1.028 131 E CA -0.139 56.245 56.400 -0.027 0.000 0.890 131 E CB 0.525 30.185 29.700 -0.067 0.000 1.004 131 E HN 0.682 nan 8.360 nan 0.000 0.431 132 T N 2.020 116.566 114.554 -0.013 0.000 3.327 132 T HA 0.294 4.645 4.350 0.001 0.000 0.244 132 T C 0.503 175.190 174.700 -0.022 0.000 1.074 132 T CA -0.585 61.512 62.100 -0.006 0.000 1.156 132 T CB -0.270 68.656 68.868 0.097 0.000 1.087 132 T HN 0.661 nan 8.240 nan 0.000 0.575 133 R N 0.248 120.646 120.500 -0.171 0.000 3.894 133 R HA -0.190 4.151 4.340 0.001 0.000 0.271 133 R C 1.151 177.207 176.300 -0.405 0.000 1.301 133 R CA 1.124 57.077 56.100 -0.245 0.000 0.951 133 R CB -1.326 28.819 30.300 -0.258 0.000 1.248 133 R HN 0.699 nan 8.270 nan 0.000 0.571 134 G N 1.014 109.567 108.800 -0.412 0.000 3.101 134 G HA2 0.386 4.346 3.960 0.001 0.000 0.272 134 G HA3 0.386 4.346 3.960 0.001 0.000 0.272 134 G C 0.098 174.754 174.900 -0.406 0.000 0.801 134 G CA 0.054 44.782 45.100 -0.619 0.000 1.978 134 G HN 0.155 nan 8.290 nan 0.000 0.591 135 V N -1.308 118.423 119.914 -0.305 0.000 3.102 135 V HA 0.989 5.109 4.120 0.001 0.000 0.312 135 V C -0.384 175.755 176.094 0.076 0.000 1.135 135 V CA -0.853 61.445 62.300 -0.005 0.000 1.022 135 V CB 1.923 33.758 31.823 0.020 0.000 1.056 135 V HN 0.365 nan 8.190 nan 0.000 0.436 136 T N 0.030 114.732 114.554 0.247 0.000 2.942 136 T HA 0.660 5.011 4.350 0.001 0.000 0.327 136 T C 0.595 175.421 174.700 0.210 0.000 1.360 136 T CA 0.294 62.569 62.100 0.291 0.000 1.055 136 T CB 1.755 70.976 68.868 0.589 0.000 1.261 136 T HN 1.733 nan 8.240 nan 0.000 0.485 137 A N 2.064 124.974 122.820 0.150 0.000 2.168 137 A HA 0.428 4.749 4.320 0.001 0.000 0.215 137 A C 2.261 179.899 177.584 0.090 0.000 1.152 137 A CA 1.512 53.608 52.037 0.098 0.000 0.716 137 A CB -0.793 18.246 19.000 0.065 0.000 0.794 137 A HN 1.201 nan 8.150 nan 0.000 0.465 138 A N -1.809 121.082 122.820 0.119 0.000 2.119 138 A HA 0.079 4.399 4.320 0.001 0.000 0.216 138 A C 1.053 178.680 177.584 0.073 0.000 1.152 138 A CA 1.141 53.218 52.037 0.068 0.000 0.708 138 A CB -0.495 18.507 19.000 0.004 0.000 0.805 138 A HN 0.537 nan 8.150 nan 0.000 0.460 139 c N 1.260 119.927 118.600 0.111 0.000 3.276 139 c HA 0.354 4.925 4.570 0.001 0.000 0.226 139 c C -2.438 171.705 174.090 0.087 0.000 1.502 139 c CA -1.575 54.776 56.329 0.036 0.000 1.488 139 c CB 0.029 42.497 42.510 -0.071 0.000 2.014 139 c HN 0.421 nan 8.230 nan 0.000 0.492 140 P HA 0.172 nan 4.420 nan 0.000 0.274 140 P C -1.234 176.163 177.300 0.160 0.000 1.246 140 P CA 0.194 63.357 63.100 0.104 0.000 0.795 140 P CB 1.243 32.976 31.700 0.056 0.000 1.006 141 Y N 0.473 120.788 120.300 0.025 0.000 2.323 141 Y HA 0.412 4.963 4.550 0.001 0.000 0.322 141 Y C -0.001 175.912 175.900 0.021 0.000 1.133 141 Y CA 0.013 58.126 58.100 0.022 0.000 1.093 141 Y CB 0.816 39.294 38.460 0.030 0.000 1.203 141 Y HN 0.761 nan 8.280 nan 0.000 0.427 142 A N 3.675 126.122 122.820 -0.622 0.000 2.872 142 A HA 0.027 4.348 4.320 0.001 0.000 0.273 142 A C 1.863 179.352 177.584 -0.158 0.000 1.442 142 A CA 1.818 53.606 52.037 -0.416 0.000 0.801 142 A CB -2.131 16.620 19.000 -0.414 0.000 1.031 142 A HN 2.621 nan 8.150 nan 0.000 0.582 143 G N -2.803 105.935 108.800 -0.104 0.000 2.284 143 G HA2 0.140 4.100 3.960 0.001 0.000 0.261 143 G HA3 0.140 4.100 3.960 0.001 0.000 0.261 143 G C 0.915 175.815 174.900 -0.001 0.000 0.997 143 G CA 1.386 46.462 45.100 -0.040 0.000 0.621 143 G HN 2.572 nan 8.290 nan 0.000 0.534 144 A N 0.300 123.132 122.820 0.020 0.000 2.303 144 A HA 0.786 5.106 4.320 0.001 0.000 0.317 144 A C 0.718 178.354 177.584 0.087 0.000 1.149 144 A CA 0.708 52.777 52.037 0.053 0.000 0.822 144 A CB 0.824 19.865 19.000 0.068 0.000 1.131 144 A HN 1.037 nan 8.150 nan 0.000 0.493 145 S N 0.977 116.723 115.700 0.077 0.000 2.552 145 S HA 0.373 4.844 4.470 0.001 0.000 0.289 145 S C 0.565 175.241 174.600 0.128 0.000 1.304 145 S CA 0.328 58.587 58.200 0.099 0.000 1.063 145 S CB 0.523 63.768 63.200 0.075 0.000 0.848 145 S HN 0.908 nan 8.310 nan 0.000 0.499 146 S N 1.113 116.915 115.700 0.170 0.000 2.998 146 S HA 0.890 5.360 4.470 0.001 0.000 0.321 146 S C -1.759 173.022 174.600 0.302 0.000 1.171 146 S CA -0.555 57.764 58.200 0.197 0.000 0.882 146 S CB 0.774 64.091 63.200 0.196 0.000 1.301 146 S HN 0.529 nan 8.310 nan 0.000 0.629 147 F N -0.241 119.725 119.950 0.027 0.000 2.831 147 F HA 0.569 5.097 4.527 0.001 0.000 0.318 147 F C -1.741 174.031 175.800 -0.045 0.000 1.174 147 F CA -1.169 56.823 58.000 -0.013 0.000 0.918 147 F CB 0.429 39.510 39.000 0.135 0.000 1.364 147 F HN 0.641 nan 8.300 nan 0.000 0.475 148 Y N 3.295 123.217 120.300 -0.630 0.000 2.712 148 Y HA 0.153 4.704 4.550 0.001 0.000 0.333 148 Y C 1.567 177.424 175.900 -0.072 0.000 1.225 148 Y CA 0.046 57.907 58.100 -0.399 0.000 1.499 148 Y CB 0.319 38.409 38.460 -0.615 0.000 1.288 148 Y HN 0.278 nan 8.280 nan 0.000 0.575 149 R N 1.303 121.875 120.500 0.119 0.000 2.153 149 R HA -0.049 4.292 4.340 0.001 0.000 0.218 149 R C 0.520 176.924 176.300 0.174 0.000 1.072 149 R CA 0.770 56.933 56.100 0.106 0.000 0.990 149 R CB -0.260 30.042 30.300 0.003 0.000 0.889 149 R HN 0.644 nan 8.270 nan 0.000 0.452 150 N N 0.252 119.042 118.700 0.150 0.000 2.280 150 N HA 0.140 4.881 4.740 0.001 0.000 0.192 150 N C 0.189 175.791 175.510 0.153 0.000 1.109 150 N CA 0.223 53.379 53.050 0.176 0.000 0.855 150 N CB 0.829 39.362 38.487 0.077 0.000 0.974 150 N HN 0.119 nan 8.380 nan 0.000 0.482 151 L N 0.236 121.574 121.223 0.192 0.000 2.309 151 L HA 0.523 4.864 4.340 0.001 0.000 0.261 151 L C -0.729 176.369 176.870 0.381 0.000 1.021 151 L CA -0.719 54.256 54.840 0.225 0.000 0.823 151 L CB 2.774 44.944 42.059 0.185 0.000 1.366 151 L HN -0.157 nan 8.230 nan 0.000 0.423 152 L N 1.545 122.951 121.223 0.304 0.000 2.406 152 L HA 0.329 4.669 4.340 0.001 0.000 0.270 152 L C -1.486 175.467 176.870 0.138 0.000 0.982 152 L CA -0.325 54.657 54.840 0.237 0.000 0.843 152 L CB 1.810 43.935 42.059 0.110 0.000 1.225 152 L HN 0.664 nan 8.230 nan 0.000 0.412 153 W N 7.422 128.605 121.300 -0.194 0.000 2.546 153 W HA 0.322 4.982 4.660 0.001 0.000 0.323 153 W C -1.087 175.251 176.519 -0.301 0.000 1.272 153 W CA -0.753 56.358 57.345 -0.389 0.000 1.404 153 W CB 0.222 29.129 29.460 -0.922 0.000 1.411 153 W HN 0.322 nan 8.180 nan 0.000 0.480 154 L N 7.828 129.121 121.223 0.116 0.000 2.312 154 L HA 0.478 4.818 4.340 0.001 0.000 0.281 154 L C 0.560 177.538 176.870 0.179 0.000 1.070 154 L CA -0.878 53.937 54.840 -0.042 0.000 0.805 154 L CB 0.888 42.759 42.059 -0.314 0.000 1.174 154 L HN 0.218 nan 8.230 nan 0.000 0.434 155 V N 0.015 119.965 119.914 0.060 0.000 3.164 155 V HA 0.554 4.674 4.120 0.001 0.000 0.313 155 V C -0.378 175.841 176.094 0.209 0.000 1.188 155 V CA -1.263 61.109 62.300 0.120 0.000 1.058 155 V CB 1.670 33.347 31.823 -0.244 0.000 1.110 155 V HN 0.791 nan 8.190 nan 0.000 0.453 156 K N 0.879 121.413 120.400 0.224 0.000 2.380 156 K HA 0.294 4.614 4.320 0.001 0.000 0.267 156 K C -0.469 176.140 176.600 0.015 0.000 0.990 156 K CA -0.294 56.108 56.287 0.193 0.000 0.946 156 K CB 0.724 33.321 32.500 0.162 0.000 0.937 156 K HN 0.796 nan 8.250 nan 0.000 0.491 157 K N 1.547 121.924 120.400 -0.037 0.000 2.425 157 K HA 0.209 4.530 4.320 0.001 0.000 0.259 157 K C -0.366 176.199 176.600 -0.059 0.000 0.978 157 K CA -0.133 56.111 56.287 -0.071 0.000 0.883 157 K CB 0.880 33.309 32.500 -0.119 0.000 1.110 157 K HN 0.934 nan 8.250 nan 0.000 0.436 158 G N 4.929 113.700 108.800 -0.047 0.000 2.371 158 G HA2 -0.291 3.670 3.960 0.001 0.000 0.299 158 G HA3 -0.291 3.670 3.960 0.001 0.000 0.299 158 G C -0.028 174.856 174.900 -0.027 0.000 1.014 158 G CA 0.544 45.621 45.100 -0.038 0.000 1.097 158 G HN 1.026 nan 8.290 nan 0.000 0.512 159 N N -2.082 116.608 118.700 -0.017 0.000 2.725 159 N HA -0.205 4.536 4.740 0.001 0.000 0.249 159 N C 0.060 175.581 175.510 0.018 0.000 1.103 159 N CA 1.802 54.853 53.050 0.001 0.000 0.707 159 N CB -1.195 37.289 38.487 -0.004 0.000 1.043 159 N HN 1.169 nan 8.380 nan 0.000 0.553 160 S N -0.175 115.536 115.700 0.018 0.000 2.614 160 S HA 0.473 4.944 4.470 0.001 0.000 0.275 160 S C -1.484 173.145 174.600 0.047 0.000 1.161 160 S CA -0.614 57.600 58.200 0.025 0.000 0.969 160 S CB 1.118 64.299 63.200 -0.031 0.000 1.059 160 S HN 0.286 nan 8.310 nan 0.000 0.482 161 Y N 5.948 126.250 120.300 0.003 0.000 2.749 161 Y HA 0.452 5.003 4.550 0.001 0.000 0.343 161 Y C -2.587 173.358 175.900 0.074 0.000 1.015 161 Y CA -1.952 56.187 58.100 0.065 0.000 1.270 161 Y CB 1.050 39.600 38.460 0.151 0.000 1.097 161 Y HN 0.485 nan 8.280 nan 0.000 0.571 162 P HA 0.040 nan 4.420 nan 0.000 0.272 162 P C -0.971 176.464 177.300 0.224 0.000 1.223 162 P CA -0.446 62.701 63.100 0.079 0.000 0.784 162 P CB 0.727 32.390 31.700 -0.063 0.000 0.923 163 K N 2.521 123.029 120.400 0.180 0.000 2.447 163 K HA 0.096 4.417 4.320 0.001 0.000 0.281 163 K C -0.299 176.395 176.600 0.157 0.000 1.031 163 K CA -0.244 56.141 56.287 0.163 0.000 1.019 163 K CB -0.380 32.199 32.500 0.130 0.000 0.918 163 K HN 0.340 nan 8.250 nan 0.000 0.476 164 L N 1.366 122.667 121.223 0.129 0.000 2.344 164 L HA 0.610 4.951 4.340 0.001 0.000 0.272 164 L C -0.461 176.458 176.870 0.081 0.000 1.035 164 L CA -0.175 54.725 54.840 0.101 0.000 0.807 164 L CB 1.970 43.977 42.059 -0.086 0.000 1.237 164 L HN 0.472 nan 8.230 nan 0.000 0.442 165 S N 1.338 117.088 115.700 0.084 0.000 2.668 165 S HA 0.750 5.221 4.470 0.001 0.000 0.277 165 S C -1.066 173.555 174.600 0.035 0.000 1.170 165 S CA -0.615 57.628 58.200 0.072 0.000 0.994 165 S CB 0.669 63.905 63.200 0.061 0.000 1.051 165 S HN 0.813 nan 8.310 nan 0.000 0.484 166 K N 1.983 122.409 120.400 0.045 0.000 2.468 166 K HA 0.765 5.086 4.320 0.001 0.000 0.252 166 K C -1.378 175.280 176.600 0.097 0.000 0.932 166 K CA -0.317 55.917 56.287 -0.089 0.000 0.794 166 K CB 2.096 34.340 32.500 -0.426 0.000 1.241 166 K HN 0.514 nan 8.250 nan 0.000 0.428 167 S N 1.730 117.517 115.700 0.145 0.000 2.570 167 S HA 0.555 5.026 4.470 0.001 0.000 0.286 167 S C -1.944 172.935 174.600 0.465 0.000 1.099 167 S CA -0.659 57.721 58.200 0.299 0.000 0.913 167 S CB 1.059 64.344 63.200 0.141 0.000 1.085 167 S HN 0.493 nan 8.310 nan 0.000 0.480 168 Y N 1.293 121.790 120.300 0.328 0.000 2.421 168 Y HA 0.622 5.173 4.550 0.001 0.000 0.339 168 Y C -1.554 174.424 175.900 0.130 0.000 0.996 168 Y CA -0.857 57.379 58.100 0.226 0.000 1.046 168 Y CB 0.973 39.501 38.460 0.114 0.000 1.226 168 Y HN 0.402 nan 8.280 nan 0.000 0.445 169 V N 6.152 125.528 119.914 -0.897 0.000 2.350 169 V HA 0.191 4.312 4.120 0.001 0.000 0.276 169 V C -0.031 175.452 176.094 -1.019 0.000 1.028 169 V CA -1.011 60.884 62.300 -0.674 0.000 0.860 169 V CB 0.938 32.567 31.823 -0.324 0.000 0.990 169 V HN 0.781 nan 8.190 nan 0.000 0.453 170 N N 4.239 122.600 118.700 -0.565 0.000 2.412 170 N HA -0.053 4.688 4.740 0.001 0.000 0.279 170 N C 0.643 176.076 175.510 -0.127 0.000 1.287 170 N CA 0.480 53.419 53.050 -0.186 0.000 0.948 170 N CB 0.038 38.565 38.487 0.065 0.000 1.255 170 N HN 0.701 nan 8.380 nan 0.000 0.485 171 N N 2.635 121.278 118.700 -0.095 0.000 2.203 171 N HA 0.107 4.848 4.740 0.001 0.000 0.207 171 N C 0.370 175.847 175.510 -0.054 0.000 1.130 171 N CA 0.049 53.054 53.050 -0.074 0.000 0.861 171 N CB 0.315 38.756 38.487 -0.076 0.000 1.005 171 N HN 0.288 nan 8.380 nan 0.000 0.507 172 K N -0.235 120.144 120.400 -0.036 0.000 2.365 172 K HA 0.231 4.552 4.320 0.001 0.000 0.197 172 K C 0.977 177.568 176.600 -0.014 0.000 1.042 172 K CA 0.716 56.969 56.287 -0.056 0.000 0.987 172 K CB -0.292 32.165 32.500 -0.071 0.000 0.779 172 K HN 0.254 nan 8.250 nan 0.000 0.484 173 G N 2.537 111.339 108.800 0.004 0.000 2.143 173 G HA2 -0.320 3.641 3.960 0.001 0.000 0.248 173 G HA3 -0.320 3.641 3.960 0.001 0.000 0.248 173 G C -0.007 174.913 174.900 0.034 0.000 0.991 173 G CA 1.144 46.252 45.100 0.013 0.000 0.689 173 G HN 0.451 nan 8.290 nan 0.000 0.522 174 K N -1.298 119.134 120.400 0.054 0.000 2.614 174 K HA 0.568 4.889 4.320 0.001 0.000 0.293 174 K C -0.744 175.923 176.600 0.111 0.000 1.045 174 K CA -1.116 55.218 56.287 0.078 0.000 0.880 174 K CB 0.993 33.543 32.500 0.083 0.000 1.552 174 K HN 0.079 nan 8.250 nan 0.000 0.404 175 E N 0.609 120.889 120.200 0.133 0.000 2.392 175 E HA 0.216 4.567 4.350 0.001 0.000 0.264 175 E C -0.897 175.829 176.600 0.209 0.000 1.024 175 E CA -0.444 56.056 56.400 0.167 0.000 0.903 175 E CB 1.315 31.118 29.700 0.170 0.000 0.963 175 E HN 0.243 nan 8.360 nan 0.000 0.432 176 V N 4.238 124.298 119.914 0.242 0.000 2.376 176 V HA 0.119 4.239 4.120 0.001 0.000 0.287 176 V C -0.735 175.527 176.094 0.279 0.000 1.015 176 V CA -0.784 61.691 62.300 0.292 0.000 0.834 176 V CB 1.305 33.350 31.823 0.370 0.000 1.001 176 V HN 0.464 nan 8.190 nan 0.000 0.428 177 L N 7.764 129.154 121.223 0.279 0.000 2.361 177 L HA 0.507 4.848 4.340 0.001 0.000 0.278 177 L C -0.345 176.695 176.870 0.283 0.000 1.113 177 L CA 0.676 55.692 54.840 0.293 0.000 0.849 177 L CB 1.055 43.242 42.059 0.214 0.000 1.155 177 L HN 0.417 nan 8.230 nan 0.000 0.452 178 V N 6.864 126.976 119.914 0.331 0.000 2.448 178 V HA 0.482 4.603 4.120 0.001 0.000 0.295 178 V C -0.088 176.291 176.094 0.476 0.000 1.025 178 V CA -0.517 61.975 62.300 0.320 0.000 0.859 178 V CB 1.494 33.522 31.823 0.342 0.000 0.988 178 V HN 0.632 nan 8.190 nan 0.000 0.431 179 L N 4.939 126.381 121.223 0.365 0.000 2.330 179 L HA 0.861 5.202 4.340 0.001 0.000 0.271 179 L C -0.493 176.624 176.870 0.412 0.000 1.013 179 L CA -0.041 54.990 54.840 0.318 0.000 0.816 179 L CB 1.825 43.969 42.059 0.141 0.000 1.287 179 L HN 0.880 nan 8.230 nan 0.000 0.435 180 W N 0.523 121.873 121.300 0.083 0.000 2.959 180 W HA 0.854 5.515 4.660 0.001 0.000 0.358 180 W C -0.935 175.564 176.519 -0.033 0.000 1.228 180 W CA -1.041 56.312 57.345 0.014 0.000 1.183 180 W CB 0.991 30.495 29.460 0.073 0.000 1.467 180 W HN 0.661 nan 8.180 nan 0.000 0.578 181 G N 0.077 108.888 108.800 0.018 0.000 2.672 181 G HA2 0.667 4.628 3.960 0.001 0.000 0.292 181 G HA3 0.667 4.628 3.960 0.001 0.000 0.292 181 G C -2.430 172.355 174.900 -0.191 0.000 1.375 181 G CA -1.088 43.848 45.100 -0.273 0.000 0.890 181 G HN 0.833 nan 8.290 nan 0.000 0.476 182 V N 1.533 121.276 119.914 -0.285 0.000 2.483 182 V HA 0.379 4.500 4.120 0.001 0.000 0.297 182 V C -0.499 175.363 176.094 -0.387 0.000 1.027 182 V CA -0.902 61.210 62.300 -0.314 0.000 0.855 182 V CB 1.392 33.036 31.823 -0.299 0.000 0.995 182 V HN 0.870 nan 8.190 nan 0.000 0.424 183 H N 5.158 123.915 119.070 -0.522 0.000 2.527 183 H HA 0.429 4.986 4.556 0.001 0.000 0.321 183 H C -1.116 173.959 175.328 -0.421 0.000 1.087 183 H CA -0.494 55.290 56.048 -0.439 0.000 1.337 183 H CB 0.990 30.495 29.762 -0.427 0.000 1.440 183 H HN 0.698 nan 8.280 nan 0.000 0.490 184 H N 6.287 125.011 119.070 -0.578 0.000 2.718 184 H HA 0.230 4.786 4.556 0.001 0.000 0.295 184 H C -2.421 172.644 175.328 -0.439 0.000 1.051 184 H CA -1.736 54.109 56.048 -0.338 0.000 1.260 184 H CB 1.487 31.159 29.762 -0.150 0.000 1.403 184 H HN 0.495 nan 8.280 nan 0.000 0.488 185 P HA 0.020 nan 4.420 nan 0.000 0.272 185 P C -1.663 175.690 177.300 0.089 0.000 1.230 185 P CA -1.301 61.838 63.100 0.065 0.000 0.788 185 P CB 0.975 32.827 31.700 0.252 0.000 0.949 186 P HA -0.038 nan 4.420 nan 0.000 0.227 186 P C 0.045 177.391 177.300 0.077 0.000 1.161 186 P CA 1.301 64.454 63.100 0.089 0.000 0.788 186 P CB 0.173 31.930 31.700 0.095 0.000 0.822 187 T N -4.276 110.329 114.554 0.085 0.000 2.896 187 T HA 0.369 4.719 4.350 0.001 0.000 0.297 187 T C 1.099 175.842 174.700 0.071 0.000 1.108 187 T CA -0.121 62.020 62.100 0.068 0.000 1.004 187 T CB 1.507 70.408 68.868 0.056 0.000 1.159 187 T HN -0.080 nan 8.240 nan 0.000 0.499 188 S N 0.486 116.221 115.700 0.058 0.000 2.402 188 S HA -0.153 4.318 4.470 0.001 0.000 0.229 188 S C 2.048 176.678 174.600 0.048 0.000 1.021 188 S CA 1.534 59.768 58.200 0.057 0.000 0.974 188 S CB -1.475 61.752 63.200 0.046 0.000 0.800 188 S HN 1.042 nan 8.310 nan 0.000 0.484 189 T N 0.045 114.622 114.554 0.039 0.000 2.821 189 T HA -0.080 4.271 4.350 0.001 0.000 0.267 189 T C 1.440 176.151 174.700 0.019 0.000 1.046 189 T CA 1.259 63.373 62.100 0.025 0.000 1.139 189 T CB -0.619 68.261 68.868 0.020 0.000 0.871 189 T HN 0.250 nan 8.240 nan 0.000 0.454 190 D N 1.071 121.493 120.400 0.037 0.000 2.117 190 D HA -0.093 4.548 4.640 0.001 0.000 0.198 190 D C 2.267 178.577 176.300 0.017 0.000 0.982 190 D CA 1.287 55.307 54.000 0.034 0.000 0.828 190 D CB -0.372 40.484 40.800 0.093 0.000 0.967 190 D HN 0.444 nan 8.370 nan 0.000 0.464 191 Q N 1.243 121.089 119.800 0.076 0.000 2.077 191 Q HA -0.224 4.116 4.340 0.001 0.000 0.206 191 Q C 2.034 178.063 176.000 0.048 0.000 0.989 191 Q CA 1.832 57.712 55.803 0.128 0.000 0.853 191 Q CB -0.350 28.474 28.738 0.143 0.000 0.907 191 Q HN 0.301 nan 8.270 nan 0.000 0.418 192 Q N -0.921 118.893 119.800 0.024 0.000 2.079 192 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 192 Q C 1.963 177.934 176.000 -0.048 0.000 0.974 192 Q CA 1.740 57.546 55.803 0.005 0.000 0.840 192 Q CB -0.056 28.690 28.738 0.013 0.000 0.898 192 Q HN 0.489 nan 8.270 nan 0.000 0.430 193 S N 0.383 116.037 115.700 -0.076 0.000 2.419 193 S HA -0.096 4.375 4.470 0.001 0.000 0.233 193 S C 1.742 176.218 174.600 -0.207 0.000 1.016 193 S CA 0.857 58.990 58.200 -0.110 0.000 0.974 193 S CB -0.047 63.094 63.200 -0.097 0.000 0.786 193 S HN 0.325 nan 8.310 nan 0.000 0.492 194 L N -1.291 119.720 121.223 -0.353 0.000 2.221 194 L HA 0.161 4.502 4.340 0.001 0.000 0.202 194 L C 1.154 177.592 176.870 -0.720 0.000 1.074 194 L CA 0.911 55.313 54.840 -0.729 0.000 0.795 194 L CB -0.064 41.228 42.059 -1.278 0.000 0.960 194 L HN 0.335 nan 8.230 nan 0.000 0.458 195 Y N -2.703 117.584 120.300 -0.023 0.000 2.672 195 Y HA 0.215 4.766 4.550 0.001 0.000 0.252 195 Y C 1.190 177.063 175.900 -0.046 0.000 1.132 195 Y CA -0.559 57.486 58.100 -0.092 0.000 1.228 195 Y CB 0.548 38.795 38.460 -0.354 0.000 1.310 195 Y HN -0.057 nan 8.280 nan 0.000 0.549 196 Q N -0.437 119.416 119.800 0.089 0.000 2.117 196 Q HA -0.282 4.059 4.340 0.001 0.000 0.177 196 Q C -0.474 175.567 176.000 0.069 0.000 2.920 196 Q CA 1.919 57.768 55.803 0.077 0.000 0.193 196 Q CB -1.604 27.198 28.738 0.106 0.000 0.212 196 Q HN 0.576 nan 8.270 nan 0.000 0.373 197 N N 1.750 120.490 118.700 0.065 0.000 2.394 197 N HA 0.244 4.985 4.740 0.001 0.000 0.277 197 N C 0.834 176.370 175.510 0.043 0.000 1.346 197 N CA 0.828 53.904 53.050 0.044 0.000 0.910 197 N CB 0.475 38.968 38.487 0.011 0.000 1.201 197 N HN 0.515 nan 8.380 nan 0.000 0.488 198 A N 2.721 125.571 122.820 0.050 0.000 1.908 198 A HA -0.141 4.180 4.320 0.001 0.000 0.218 198 A C 0.558 178.172 177.584 0.051 0.000 1.181 198 A CA 1.173 53.242 52.037 0.052 0.000 0.627 198 A CB 0.077 19.104 19.000 0.046 0.000 0.818 198 A HN 0.564 nan 8.150 nan 0.000 0.445 199 D N 0.132 120.564 120.400 0.052 0.000 2.590 199 D HA 0.531 5.172 4.640 0.001 0.000 0.280 199 D C -0.086 176.263 176.300 0.081 0.000 1.197 199 D CA 0.247 54.286 54.000 0.064 0.000 0.967 199 D CB 0.681 41.520 40.800 0.066 0.000 0.987 199 D HN 0.389 nan 8.370 nan 0.000 0.508 200 A N 1.581 124.417 122.820 0.027 0.000 2.257 200 A HA 0.703 5.023 4.320 0.001 0.000 0.289 200 A C -0.611 176.998 177.584 0.042 0.000 1.095 200 A CA -0.377 51.631 52.037 -0.049 0.000 0.836 200 A CB 0.628 19.486 19.000 -0.236 0.000 1.111 200 A HN 0.454 nan 8.150 nan 0.000 0.497 201 Y N -3.211 117.049 120.300 -0.067 0.000 2.624 201 Y HA 0.656 5.207 4.550 0.001 0.000 0.334 201 Y C -1.413 174.482 175.900 -0.009 0.000 1.155 201 Y CA -1.424 56.662 58.100 -0.023 0.000 1.046 201 Y CB 0.748 39.206 38.460 -0.003 0.000 1.316 201 Y HN 0.471 nan 8.280 nan 0.000 0.457 202 V N 1.953 121.954 119.914 0.145 0.000 2.656 202 V HA 0.704 4.825 4.120 0.001 0.000 0.307 202 V C -0.765 175.555 176.094 0.376 0.000 1.051 202 V CA -0.573 61.808 62.300 0.135 0.000 0.893 202 V CB 1.708 33.609 31.823 0.131 0.000 0.999 202 V HN 0.866 nan 8.190 nan 0.000 0.426 203 S N 2.920 118.783 115.700 0.271 0.000 2.521 203 S HA 0.872 5.342 4.470 0.001 0.000 0.295 203 S C -1.237 173.379 174.600 0.025 0.000 1.098 203 S CA -0.417 57.893 58.200 0.183 0.000 0.999 203 S CB 1.692 65.018 63.200 0.210 0.000 1.034 203 S HN 0.511 nan 8.310 nan 0.000 0.483 204 V N 3.108 122.996 119.914 -0.043 0.000 2.686 204 V HA 0.884 5.005 4.120 0.001 0.000 0.306 204 V C 0.387 176.412 176.094 -0.116 0.000 1.065 204 V CA -0.293 61.825 62.300 -0.304 0.000 0.894 204 V CB 1.611 33.162 31.823 -0.454 0.000 1.004 204 V HN 1.031 nan 8.190 nan 0.000 0.424 205 G N 2.250 110.942 108.800 -0.180 0.000 2.692 205 G HA2 0.848 4.808 3.960 0.001 0.000 0.291 205 G HA3 0.848 4.808 3.960 0.001 0.000 0.291 205 G C -0.824 174.060 174.900 -0.027 0.000 1.423 205 G CA 0.173 45.253 45.100 -0.033 0.000 0.843 205 G HN 1.116 nan 8.290 nan 0.000 0.486 206 S N -1.496 114.227 115.700 0.040 0.000 2.929 206 S HA 0.582 5.053 4.470 0.001 0.000 0.311 206 S C 1.009 175.632 174.600 0.038 0.000 1.213 206 S CA 0.476 58.700 58.200 0.041 0.000 0.908 206 S CB 0.884 64.129 63.200 0.075 0.000 1.287 206 S HN 0.650 nan 8.310 nan 0.000 0.594 207 S N 0.745 116.469 115.700 0.041 0.000 2.453 207 S HA 0.120 4.591 4.470 0.001 0.000 0.231 207 S C 1.248 175.868 174.600 0.033 0.000 1.005 207 S CA 0.753 58.971 58.200 0.028 0.000 0.949 207 S CB -0.299 62.918 63.200 0.028 0.000 0.774 207 S HN 0.512 nan 8.310 nan 0.000 0.510 208 K N -0.740 119.697 120.400 0.062 0.000 2.380 208 K HA 0.229 4.549 4.320 0.001 0.000 0.200 208 K C 0.048 176.688 176.600 0.066 0.000 1.201 208 K CA 0.010 56.334 56.287 0.061 0.000 0.916 208 K CB -0.174 32.377 32.500 0.086 0.000 1.187 208 K HN 0.319 nan 8.250 nan 0.000 0.498 209 Y N 2.504 122.800 120.300 -0.007 0.000 2.319 209 Y HA 0.189 4.740 4.550 0.001 0.000 0.328 209 Y C -0.837 175.033 175.900 -0.048 0.000 1.133 209 Y CA -0.326 57.766 58.100 -0.014 0.000 1.265 209 Y CB 0.822 39.289 38.460 0.011 0.000 1.218 209 Y HN 0.019 nan 8.280 nan 0.000 0.508 210 D N 5.202 125.283 120.400 -0.531 0.000 2.419 210 D HA 0.255 4.896 4.640 0.001 0.000 0.219 210 D C -1.551 174.457 176.300 -0.485 0.000 1.349 210 D CA -0.503 53.290 54.000 -0.344 0.000 0.964 210 D CB 0.524 41.202 40.800 -0.204 0.000 1.463 210 D HN 0.691 nan 8.370 nan 0.000 0.573 211 R N 2.408 122.649 120.500 -0.430 0.000 2.668 211 R HA 0.608 4.949 4.340 0.001 0.000 0.272 211 R C -1.440 174.522 176.300 -0.563 0.000 1.019 211 R CA -0.876 54.913 56.100 -0.518 0.000 0.894 211 R CB 1.721 31.660 30.300 -0.601 0.000 1.228 211 R HN 0.353 nan 8.270 nan 0.000 0.460 212 R N 3.555 123.672 120.500 -0.639 0.000 2.562 212 R HA 0.417 4.758 4.340 0.001 0.000 0.298 212 R C -1.537 174.387 176.300 -0.627 0.000 0.961 212 R CA -0.412 55.404 56.100 -0.472 0.000 0.881 212 R CB 0.911 31.077 30.300 -0.224 0.000 1.159 212 R HN 0.392 nan 8.270 nan 0.000 0.450 213 F N 1.164 121.136 119.950 0.037 0.000 2.482 213 F HA 0.393 4.921 4.527 0.001 0.000 0.331 213 F C 0.234 176.077 175.800 0.072 0.000 1.115 213 F CA -0.699 57.326 58.000 0.042 0.000 0.955 213 F CB 2.490 41.490 39.000 0.001 0.000 1.136 213 F HN 0.241 nan 8.300 nan 0.000 0.452 214 T N 3.763 118.469 114.554 0.254 0.000 2.807 214 T HA 0.420 4.771 4.350 0.001 0.000 0.279 214 T C -2.664 172.165 174.700 0.214 0.000 0.993 214 T CA -1.641 60.569 62.100 0.183 0.000 0.970 214 T CB 1.623 70.567 68.868 0.126 0.000 0.950 214 T HN 0.161 nan 8.240 nan 0.000 0.441 215 P HA 0.163 nan 4.420 nan 0.000 0.265 215 P C -0.578 176.880 177.300 0.263 0.000 1.193 215 P CA -0.105 63.069 63.100 0.124 0.000 0.765 215 P CB 0.410 32.115 31.700 0.009 0.000 0.823 216 E N 2.821 123.317 120.200 0.493 0.000 2.121 216 E HA 0.267 4.618 4.350 0.001 0.000 0.255 216 E C -0.531 176.154 176.600 0.143 0.000 0.906 216 E CA -0.658 55.856 56.400 0.191 0.000 0.745 216 E CB 0.481 30.183 29.700 0.004 0.000 1.155 216 E HN 0.304 nan 8.360 nan 0.000 0.424 217 I N 2.933 123.567 120.570 0.108 0.000 2.416 217 I HA 0.381 4.552 4.170 0.001 0.000 0.288 217 I C 0.132 176.284 176.117 0.058 0.000 1.051 217 I CA 0.291 61.642 61.300 0.085 0.000 1.375 217 I CB 1.068 39.116 38.000 0.081 0.000 1.407 217 I HN 0.536 nan 8.210 nan 0.000 0.516 218 A N 4.913 127.765 122.820 0.053 0.000 2.586 218 A HA 0.754 5.074 4.320 0.001 0.000 0.298 218 A C -1.150 176.458 177.584 0.040 0.000 1.013 218 A CA -0.546 51.514 52.037 0.039 0.000 0.707 218 A CB 0.247 19.262 19.000 0.025 0.000 1.276 218 A HN 0.850 nan 8.150 nan 0.000 0.414 219 A N 2.140 124.982 122.820 0.037 0.000 2.347 219 A HA 0.642 4.963 4.320 0.001 0.000 0.287 219 A C 0.464 178.065 177.584 0.028 0.000 1.199 219 A CA -0.176 51.884 52.037 0.037 0.000 0.851 219 A CB -0.062 18.959 19.000 0.034 0.000 1.118 219 A HN 0.727 nan 8.150 nan 0.000 0.525 220 R N 2.555 123.072 120.500 0.028 0.000 2.643 220 R HA 0.464 4.804 4.340 0.001 0.000 0.272 220 R C -2.741 173.569 176.300 0.016 0.000 0.995 220 R CA -2.032 54.080 56.100 0.019 0.000 1.032 220 R CB 0.299 30.609 30.300 0.017 0.000 1.126 220 R HN 0.385 nan 8.270 nan 0.000 0.505 221 P HA -0.064 nan 4.420 nan 0.000 0.261 221 P C -0.808 176.495 177.300 0.005 0.000 1.183 221 P CA 0.437 63.541 63.100 0.008 0.000 0.761 221 P CB 0.358 32.062 31.700 0.006 0.000 0.785 222 K N 1.668 122.070 120.400 0.004 0.000 2.448 222 K HA 0.270 4.591 4.320 0.001 0.000 0.278 222 K C -0.397 176.194 176.600 -0.015 0.000 1.009 222 K CA -0.112 56.172 56.287 -0.005 0.000 0.995 222 K CB 0.395 32.894 32.500 -0.002 0.000 0.917 222 K HN 0.173 nan 8.250 nan 0.000 0.481 223 V N 4.389 124.283 119.914 -0.033 0.000 2.525 223 V HA 0.250 4.370 4.120 0.001 0.000 0.299 223 V C 0.088 176.143 176.094 -0.066 0.000 1.034 223 V CA -0.816 61.462 62.300 -0.037 0.000 0.863 223 V CB 1.352 33.156 31.823 -0.031 0.000 0.999 223 V HN 0.849 nan 8.190 nan 0.000 0.423 224 R N 3.428 123.901 120.500 -0.045 0.000 3.525 224 R HA -0.225 4.116 4.340 0.001 0.000 0.276 224 R C 1.214 177.481 176.300 -0.055 0.000 1.116 224 R CA 0.738 56.809 56.100 -0.048 0.000 0.745 224 R CB -1.721 28.541 30.300 -0.063 0.000 1.185 224 R HN 1.687 nan 8.270 nan 0.000 0.454 225 G N -0.933 107.844 108.800 -0.037 0.000 2.184 225 G HA2 -0.333 3.627 3.960 0.001 0.000 0.264 225 G HA3 -0.333 3.627 3.960 0.001 0.000 0.264 225 G C 0.001 174.885 174.900 -0.026 0.000 0.975 225 G CA 0.686 45.774 45.100 -0.020 0.000 0.642 225 G HN 0.345 nan 8.290 nan 0.000 0.536 226 Q N -0.384 119.367 119.800 -0.082 0.000 2.271 226 Q HA 0.739 5.079 4.340 0.001 0.000 0.258 226 Q C 0.930 176.916 176.000 -0.024 0.000 0.936 226 Q CA 0.118 55.871 55.803 -0.083 0.000 0.909 226 Q CB 1.612 30.139 28.738 -0.351 0.000 1.253 226 Q HN 0.554 nan 8.270 nan 0.000 0.440 227 A N 2.353 125.198 122.820 0.042 0.000 2.147 227 A HA 0.299 4.620 4.320 0.001 0.000 0.211 227 A C 1.005 178.635 177.584 0.076 0.000 1.160 227 A CA 0.755 52.821 52.037 0.049 0.000 0.781 227 A CB 0.099 19.132 19.000 0.056 0.000 0.842 227 A HN 0.663 nan 8.150 nan 0.000 0.475 228 G N -0.583 108.299 108.800 0.137 0.000 2.563 228 G HA2 0.533 4.493 3.960 0.001 0.000 0.283 228 G HA3 0.533 4.493 3.960 0.001 0.000 0.283 228 G C -0.268 174.751 174.900 0.197 0.000 1.309 228 G CA -0.524 44.676 45.100 0.167 0.000 1.022 228 G HN 0.191 nan 8.290 nan 0.000 0.501 229 R N -1.041 119.568 120.500 0.182 0.000 2.740 229 R HA 0.500 4.841 4.340 0.001 0.000 0.273 229 R C -1.222 175.199 176.300 0.201 0.000 0.998 229 R CA -0.826 55.411 56.100 0.229 0.000 0.900 229 R CB 2.012 32.363 30.300 0.085 0.000 1.223 229 R HN 0.582 nan 8.270 nan 0.000 0.466 230 M N 2.372 122.086 119.600 0.190 0.000 2.151 230 M HA 0.394 4.875 4.480 0.001 0.000 0.290 230 M C -1.399 174.653 176.300 -0.414 0.000 0.965 230 M CA -0.553 54.654 55.300 -0.155 0.000 0.930 230 M CB 1.360 33.765 32.600 -0.325 0.000 1.560 230 M HN 0.348 nan 8.290 nan 0.000 0.438 231 N N 3.465 121.945 118.700 -0.368 0.000 2.498 231 N HA 0.411 5.152 4.740 0.001 0.000 0.287 231 N C -1.793 173.173 175.510 -0.908 0.000 1.097 231 N CA 0.018 52.782 53.050 -0.476 0.000 0.973 231 N CB 1.024 39.416 38.487 -0.159 0.000 1.153 231 N HN 0.486 nan 8.380 nan 0.000 0.472 232 Y N 0.990 120.856 120.300 -0.724 0.000 2.377 232 Y HA 0.457 5.007 4.550 0.001 0.000 0.339 232 Y C -0.432 174.714 175.900 -1.257 0.000 1.011 232 Y CA -0.659 56.870 58.100 -0.953 0.000 1.093 232 Y CB 1.014 38.721 38.460 -1.254 0.000 1.201 232 Y HN 0.389 nan 8.280 nan 0.000 0.455 233 Y N 1.361 121.145 120.300 -0.859 0.000 2.605 233 Y HA 0.567 5.118 4.550 0.001 0.000 0.343 233 Y C -0.543 174.793 175.900 -0.941 0.000 1.036 233 Y CA -1.783 55.748 58.100 -0.948 0.000 1.065 233 Y CB 2.023 39.642 38.460 -1.400 0.000 1.288 233 Y HN 0.708 nan 8.280 nan 0.000 0.481 234 W N -0.786 120.187 121.300 -0.545 0.000 2.961 234 W HA 0.770 5.431 4.660 0.001 0.000 0.368 234 W C -1.859 174.667 176.519 0.010 0.000 1.213 234 W CA -0.997 56.235 57.345 -0.188 0.000 1.173 234 W CB 1.466 30.940 29.460 0.023 0.000 1.487 234 W HN 0.668 nan 8.180 nan 0.000 0.585 235 T N 0.491 115.236 114.554 0.319 0.000 2.831 235 T HA 0.415 4.765 4.350 0.001 0.000 0.333 235 T C -2.086 172.832 174.700 0.364 0.000 1.684 235 T CA -0.678 61.457 62.100 0.058 0.000 1.049 235 T CB 1.050 69.773 68.868 -0.242 0.000 1.518 235 T HN 0.479 nan 8.240 nan 0.000 0.491 236 L N 3.615 125.026 121.223 0.312 0.000 2.264 236 L HA 0.535 4.876 4.340 0.001 0.000 0.287 236 L C -0.369 176.634 176.870 0.222 0.000 1.039 236 L CA -0.949 54.077 54.840 0.311 0.000 0.829 236 L CB 1.203 43.456 42.059 0.323 0.000 1.211 236 L HN 0.482 nan 8.230 nan 0.000 0.427 237 L N 4.322 125.678 121.223 0.222 0.000 2.315 237 L HA 0.227 4.567 4.340 0.001 0.000 0.283 237 L C 0.383 177.355 176.870 0.170 0.000 1.089 237 L CA 0.278 55.231 54.840 0.189 0.000 0.833 237 L CB 0.498 42.693 42.059 0.227 0.000 1.170 237 L HN 0.479 nan 8.230 nan 0.000 0.442 238 E N 6.118 126.397 120.200 0.132 0.000 2.392 238 E HA 0.186 4.537 4.350 0.001 0.000 0.259 238 E C -2.217 174.435 176.600 0.087 0.000 1.108 238 E CA -1.609 54.855 56.400 0.108 0.000 0.916 238 E CB 0.096 29.849 29.700 0.088 0.000 0.989 238 E HN 0.521 nan 8.360 nan 0.000 0.432 239 P HA -0.080 nan 4.420 nan 0.000 0.265 239 P C 0.581 177.895 177.300 0.023 0.000 1.187 239 P CA 1.064 64.193 63.100 0.048 0.000 0.766 239 P CB 0.393 32.118 31.700 0.042 0.000 0.820 240 G N 1.290 110.088 108.800 -0.004 0.000 2.270 240 G HA2 -0.286 3.675 3.960 0.001 0.000 0.268 240 G HA3 -0.286 3.675 3.960 0.001 0.000 0.268 240 G C 0.393 175.276 174.900 -0.029 0.000 0.982 240 G CA 0.572 45.657 45.100 -0.025 0.000 0.628 240 G HN 0.632 nan 8.290 nan 0.000 0.544 241 D N 0.119 120.514 120.400 -0.007 0.000 2.383 241 D HA 0.637 5.278 4.640 0.001 0.000 0.248 241 D C 0.324 176.608 176.300 -0.026 0.000 1.170 241 D CA 0.451 54.451 54.000 0.000 0.000 0.977 241 D CB 0.812 41.634 40.800 0.037 0.000 1.120 241 D HN 0.049 nan 8.370 nan 0.000 0.481 242 T N 1.208 115.757 114.554 -0.009 0.000 2.841 242 T HA 0.467 4.818 4.350 0.001 0.000 0.283 242 T C -0.400 174.320 174.700 0.033 0.000 1.000 242 T CA -0.535 61.558 62.100 -0.011 0.000 0.977 242 T CB 0.788 69.644 68.868 -0.019 0.000 0.979 242 T HN 0.311 nan 8.240 nan 0.000 0.446 243 I N 2.313 122.933 120.570 0.084 0.000 2.441 243 I HA 0.559 4.730 4.170 0.001 0.000 0.295 243 I C -0.715 175.450 176.117 0.080 0.000 0.994 243 I CA -0.219 61.112 61.300 0.051 0.000 1.144 243 I CB 1.410 39.471 38.000 0.101 0.000 1.314 243 I HN 0.520 nan 8.210 nan 0.000 0.445 244 T N 7.087 121.591 114.554 -0.083 0.000 2.848 244 T HA 0.512 4.863 4.350 0.001 0.000 0.285 244 T C -0.961 173.602 174.700 -0.228 0.000 0.995 244 T CA -0.183 61.905 62.100 -0.019 0.000 0.970 244 T CB 0.804 69.669 68.868 -0.005 0.000 0.976 244 T HN 0.212 nan 8.240 nan 0.000 0.441 245 F N 1.955 121.908 119.950 0.005 0.000 2.444 245 F HA 0.495 5.023 4.527 0.001 0.000 0.342 245 F C 0.775 176.558 175.800 -0.027 0.000 1.121 245 F CA -0.762 57.205 58.000 -0.054 0.000 0.997 245 F CB 1.495 40.451 39.000 -0.073 0.000 1.130 245 F HN 0.394 nan 8.300 nan 0.000 0.454 246 E N 2.067 122.339 120.200 0.120 0.000 2.248 246 E HA 0.834 5.184 4.350 0.001 0.000 0.267 246 E C -1.441 175.159 176.600 0.001 0.000 0.877 246 E CA -0.924 55.533 56.400 0.095 0.000 0.759 246 E CB 2.332 32.125 29.700 0.155 0.000 1.182 246 E HN 0.723 nan 8.360 nan 0.000 0.418 247 A N 1.247 123.999 122.820 -0.112 0.000 2.594 247 A HA 0.394 4.715 4.320 0.001 0.000 0.296 247 A C -0.212 177.233 177.584 -0.232 0.000 1.061 247 A CA -0.575 51.280 52.037 -0.304 0.000 0.689 247 A CB 1.340 20.242 19.000 -0.165 0.000 1.280 247 A HN 0.564 nan 8.150 nan 0.000 0.406 248 T N -1.339 112.928 114.554 -0.477 0.000 3.182 248 T HA 0.592 4.943 4.350 0.001 0.000 0.277 248 T C 0.687 175.031 174.700 -0.593 0.000 1.013 248 T CA 0.506 62.471 62.100 -0.225 0.000 0.900 248 T CB -0.142 68.591 68.868 -0.226 0.000 1.098 248 T HN 2.492 nan 8.240 nan 0.000 0.543 249 G N 1.123 109.395 108.800 -0.880 0.000 2.361 249 G HA2 0.247 4.208 3.960 0.001 0.000 0.305 249 G HA3 0.247 4.208 3.960 0.001 0.000 0.305 249 G C -0.369 173.911 174.900 -1.032 0.000 1.367 249 G CA -0.391 43.843 45.100 -1.445 0.000 0.951 249 G HN 0.052 nan 8.290 nan 0.000 0.615 250 N N -2.194 115.538 118.700 -1.613 0.000 2.778 250 N HA -0.213 4.528 4.740 0.001 0.000 0.249 250 N C 0.355 175.575 175.510 -0.483 0.000 1.069 250 N CA 1.307 53.739 53.050 -1.031 0.000 0.831 250 N CB -0.639 37.436 38.487 -0.688 0.000 1.142 250 N HN 0.972 nan 8.380 nan 0.000 0.573 251 L N 1.492 122.502 121.223 -0.355 0.000 2.265 251 L HA 0.341 4.681 4.340 0.001 0.000 0.288 251 L C -0.060 176.701 176.870 -0.182 0.000 1.058 251 L CA -0.407 54.300 54.840 -0.221 0.000 0.809 251 L CB 1.538 43.476 42.059 -0.202 0.000 1.179 251 L HN -0.056 nan 8.230 nan 0.000 0.429 252 V N 6.794 126.615 119.914 -0.156 0.000 2.258 252 V HA 0.506 4.627 4.120 0.001 0.000 0.258 252 V C 0.931 176.994 176.094 -0.053 0.000 1.121 252 V CA -0.305 61.928 62.300 -0.111 0.000 0.942 252 V CB -0.028 31.709 31.823 -0.145 0.000 1.170 252 V HN 0.985 nan 8.190 nan 0.000 0.487 253 A N 7.407 130.121 122.820 -0.178 0.000 2.466 253 A HA 0.509 4.830 4.320 0.001 0.000 0.238 253 A C -2.307 175.254 177.584 -0.038 0.000 1.074 253 A CA -0.897 50.994 52.037 -0.244 0.000 0.774 253 A CB -0.132 18.532 19.000 -0.561 0.000 1.015 253 A HN 0.582 nan 8.150 nan 0.000 0.498 254 P HA 0.216 nan 4.420 nan 0.000 0.271 254 P C 0.393 177.736 177.300 0.072 0.000 1.216 254 P CA -0.007 63.105 63.100 0.020 0.000 0.771 254 P CB 0.875 32.518 31.700 -0.095 0.000 0.864 255 R N 2.263 122.749 120.500 -0.024 0.000 2.197 255 R HA 0.188 4.529 4.340 0.001 0.000 0.188 255 R C -0.195 175.819 176.300 -0.476 0.000 1.015 255 R CA 0.360 56.392 56.100 -0.113 0.000 1.132 255 R CB 0.275 30.591 30.300 0.026 0.000 1.134 255 R HN 0.371 nan 8.270 nan 0.000 0.560 256 Y N -0.107 119.997 120.300 -0.327 0.000 2.468 256 Y HA 0.684 5.235 4.550 0.001 0.000 0.342 256 Y C -0.107 175.289 175.900 -0.839 0.000 1.021 256 Y CA -0.705 57.033 58.100 -0.604 0.000 1.079 256 Y CB 2.249 40.388 38.460 -0.536 0.000 1.226 256 Y HN 0.194 nan 8.280 nan 0.000 0.460 257 A N 1.944 124.094 122.820 -1.116 0.000 2.486 257 A HA 0.907 5.228 4.320 0.001 0.000 0.289 257 A C -2.031 174.784 177.584 -1.280 0.000 1.176 257 A CA -0.689 50.699 52.037 -1.081 0.000 0.757 257 A CB 1.016 19.412 19.000 -1.007 0.000 1.337 257 A HN 0.535 nan 8.150 nan 0.000 0.423 258 F N -0.118 119.647 119.950 -0.308 0.000 2.518 258 F HA 0.619 5.147 4.527 0.001 0.000 0.323 258 F C 0.559 176.423 175.800 0.107 0.000 1.129 258 F CA -0.555 57.309 58.000 -0.228 0.000 0.920 258 F CB 2.113 40.779 39.000 -0.557 0.000 1.160 258 F HN 0.643 nan 8.300 nan 0.000 0.440 259 A N 5.334 128.383 122.820 0.382 0.000 2.310 259 A HA 0.666 4.986 4.320 0.001 0.000 0.300 259 A C -0.409 177.368 177.584 0.321 0.000 1.269 259 A CA -0.476 51.748 52.037 0.312 0.000 0.909 259 A CB -0.157 18.959 19.000 0.192 0.000 1.144 259 A HN 0.803 nan 8.150 nan 0.000 0.540 260 L N 2.769 124.164 121.223 0.286 0.000 2.371 260 L HA 0.311 4.651 4.340 0.001 0.000 0.272 260 L C -0.095 176.886 176.870 0.185 0.000 1.124 260 L CA -0.571 54.437 54.840 0.280 0.000 0.816 260 L CB 0.642 42.847 42.059 0.242 0.000 1.129 260 L HN 0.603 nan 8.230 nan 0.000 0.448 261 N N 2.926 121.712 118.700 0.144 0.000 2.479 261 N HA 0.294 5.035 4.740 0.001 0.000 0.261 261 N C -0.631 174.898 175.510 0.032 0.000 0.979 261 N CA -0.719 52.367 53.050 0.061 0.000 0.930 261 N CB 1.671 40.161 38.487 0.004 0.000 1.172 261 N HN 0.401 nan 8.380 nan 0.000 0.499 262 R N 0.383 120.909 120.500 0.044 0.000 2.641 262 R HA 0.377 4.718 4.340 0.001 0.000 0.269 262 R C 1.116 177.416 176.300 0.000 0.000 1.074 262 R CA -0.019 56.103 56.100 0.036 0.000 1.133 262 R CB 0.612 30.940 30.300 0.047 0.000 1.029 262 R HN 0.776 nan 8.270 nan 0.000 0.488 263 G N -0.882 107.913 108.800 -0.010 0.000 2.327 263 G HA2 0.039 4.000 3.960 0.001 0.000 0.193 263 G HA3 0.039 4.000 3.960 0.001 0.000 0.193 263 G C -0.572 174.317 174.900 -0.019 0.000 1.535 263 G CA 0.607 45.688 45.100 -0.031 0.000 0.598 263 G HN 0.707 nan 8.290 nan 0.000 1.134 264 S N -1.452 114.245 115.700 -0.005 0.000 2.686 264 S HA 0.477 4.948 4.470 0.001 0.000 0.273 264 S C -0.175 174.436 174.600 0.018 0.000 1.060 264 S CA -0.003 58.199 58.200 0.003 0.000 0.845 264 S CB 0.586 63.783 63.200 -0.006 0.000 1.086 264 S HN 1.318 nan 8.310 nan 0.000 0.461 265 G N 0.666 109.475 108.800 0.016 0.000 2.363 265 G HA2 0.436 4.397 3.960 0.001 0.000 0.285 265 G HA3 0.436 4.397 3.960 0.001 0.000 0.285 265 G C 0.138 175.055 174.900 0.028 0.000 1.084 265 G CA 0.630 45.741 45.100 0.019 0.000 1.216 265 G HN 1.144 nan 8.290 nan 0.000 0.429 266 S N 1.680 117.412 115.700 0.053 0.000 2.874 266 S HA 0.997 5.467 4.470 0.001 0.000 0.318 266 S C 0.257 174.909 174.600 0.086 0.000 1.109 266 S CA 0.308 58.564 58.200 0.093 0.000 0.878 266 S CB 1.769 65.054 63.200 0.142 0.000 1.307 266 S HN 1.698 nan 8.310 nan 0.000 0.592 267 G N -0.212 108.664 108.800 0.127 0.000 2.323 267 G HA2 0.366 4.327 3.960 0.001 0.000 0.291 267 G HA3 0.366 4.327 3.960 0.001 0.000 0.291 267 G C -2.039 172.895 174.900 0.056 0.000 1.278 267 G CA -0.602 44.538 45.100 0.067 0.000 0.860 267 G HN 0.808 nan 8.290 nan 0.000 0.504 268 I N 1.060 121.622 120.570 -0.014 0.000 2.493 268 I HA 0.676 4.847 4.170 0.001 0.000 0.298 268 I C 0.141 176.221 176.117 -0.061 0.000 0.998 268 I CA -0.992 60.277 61.300 -0.051 0.000 1.137 268 I CB 1.837 39.778 38.000 -0.097 0.000 1.310 268 I HN 0.710 nan 8.210 nan 0.000 0.445 269 I N 0.700 121.235 120.570 -0.058 0.000 2.934 269 I HA 0.623 4.794 4.170 0.001 0.000 0.306 269 I C -0.899 175.165 176.117 -0.088 0.000 1.110 269 I CA -0.485 60.756 61.300 -0.098 0.000 1.019 269 I CB 2.591 40.505 38.000 -0.144 0.000 1.227 269 I HN 0.323 nan 8.210 nan 0.000 0.434 270 T N 2.796 117.290 114.554 -0.099 0.000 2.772 270 T HA 0.538 4.888 4.350 0.001 0.000 0.288 270 T C -0.450 174.204 174.700 -0.075 0.000 0.994 270 T CA -0.455 61.602 62.100 -0.072 0.000 0.951 270 T CB 0.872 69.710 68.868 -0.051 0.000 0.933 270 T HN 0.697 nan 8.240 nan 0.000 0.447 271 S N 1.669 117.337 115.700 -0.054 0.000 2.556 271 S HA 0.445 4.915 4.470 0.001 0.000 0.271 271 S C -0.924 173.670 174.600 -0.011 0.000 1.135 271 S CA -0.741 57.437 58.200 -0.036 0.000 0.858 271 S CB 1.572 64.741 63.200 -0.052 0.000 1.114 271 S HN 0.568 nan 8.310 nan 0.000 0.468 272 D N 1.794 122.201 120.400 0.013 0.000 2.479 272 D HA 0.310 4.950 4.640 0.001 0.000 0.218 272 D C 0.379 176.693 176.300 0.024 0.000 1.177 272 D CA 0.042 54.051 54.000 0.014 0.000 0.830 272 D CB 1.043 41.854 40.800 0.018 0.000 1.014 272 D HN 0.601 nan 8.370 nan 0.000 0.503 273 A N 2.385 125.222 122.820 0.030 0.000 2.340 273 A HA 0.492 4.812 4.320 0.001 0.000 0.268 273 A C -2.227 175.387 177.584 0.050 0.000 1.100 273 A CA -0.903 51.160 52.037 0.044 0.000 0.803 273 A CB 0.377 19.401 19.000 0.040 0.000 1.043 273 A HN -0.081 nan 8.150 nan 0.000 0.488 274 P HA 0.353 nan 4.420 nan 0.000 0.281 274 P C -0.536 176.849 177.300 0.142 0.000 1.249 274 P CA -0.296 62.861 63.100 0.097 0.000 0.810 274 P CB 1.101 32.878 31.700 0.129 0.000 1.008 275 V N 3.166 123.126 119.914 0.078 0.000 2.834 275 V HA 0.252 4.372 4.120 0.001 0.000 0.301 275 V C 0.582 176.708 176.094 0.054 0.000 1.066 275 V CA 0.170 62.507 62.300 0.061 0.000 1.052 275 V CB 0.071 31.879 31.823 -0.026 0.000 1.021 275 V HN 0.652 nan 8.190 nan 0.000 0.480 276 H N 1.120 120.194 119.070 0.008 0.000 3.017 276 H HA 0.198 4.755 4.556 0.001 0.000 0.346 276 H C -1.076 174.257 175.328 0.008 0.000 1.286 276 H CA -0.733 55.320 56.048 0.009 0.000 1.120 276 H CB 2.205 31.977 29.762 0.017 0.000 1.860 276 H HN 0.638 nan 8.280 nan 0.000 0.542 277 D N 2.004 122.461 120.400 0.096 0.000 2.498 277 D HA 0.116 4.757 4.640 0.001 0.000 0.229 277 D C -0.670 175.691 176.300 0.101 0.000 1.188 277 D CA 0.336 54.375 54.000 0.065 0.000 1.028 277 D CB -0.725 40.100 40.800 0.041 0.000 1.087 277 D HN 0.355 nan 8.370 nan 0.000 0.510 278 c N 3.810 122.468 118.600 0.096 0.000 2.880 278 c HA 0.533 5.104 4.570 0.001 0.000 0.320 278 c C -1.359 172.770 174.090 0.065 0.000 1.176 278 c CA -0.736 55.643 56.329 0.083 0.000 1.390 278 c CB 1.718 44.288 42.510 0.101 0.000 1.846 278 c HN 0.479 nan 8.230 nan 0.000 0.478 279 D N 2.412 122.842 120.400 0.050 0.000 2.342 279 D HA 0.687 5.328 4.640 0.001 0.000 0.243 279 D C -0.537 175.787 176.300 0.040 0.000 1.019 279 D CA 0.170 54.197 54.000 0.044 0.000 0.864 279 D CB 2.340 43.160 40.800 0.032 0.000 1.315 279 D HN 0.747 nan 8.370 nan 0.000 0.468 280 T N -0.295 114.283 114.554 0.040 0.000 2.802 280 T HA 0.242 4.593 4.350 0.001 0.000 0.311 280 T C -0.247 174.465 174.700 0.019 0.000 1.405 280 T CA -0.497 61.619 62.100 0.027 0.000 1.016 280 T CB 1.567 70.451 68.868 0.025 0.000 1.352 280 T HN 0.221 nan 8.240 nan 0.000 0.498 281 K N 0.099 120.504 120.400 0.007 0.000 2.367 281 K HA 0.300 4.621 4.320 0.001 0.000 0.195 281 K C 0.102 176.693 176.600 -0.016 0.000 1.060 281 K CA 0.022 56.309 56.287 -0.001 0.000 1.022 281 K CB 0.652 33.151 32.500 -0.002 0.000 0.894 281 K HN 0.455 nan 8.250 nan 0.000 0.540 282 c N 1.848 120.434 118.600 -0.022 0.000 2.397 282 c HA 0.417 4.988 4.570 0.001 0.000 0.325 282 c C -1.430 172.615 174.090 -0.075 0.000 1.201 282 c CA -0.525 55.776 56.329 -0.046 0.000 1.377 282 c CB 0.799 43.294 42.510 -0.025 0.000 2.038 282 c HN 0.283 nan 8.230 nan 0.000 0.457 283 Q N 3.303 123.013 119.800 -0.150 0.000 2.333 283 Q HA 0.742 5.083 4.340 0.001 0.000 0.267 283 Q C -0.033 175.799 176.000 -0.281 0.000 1.012 283 Q CA 0.062 55.728 55.803 -0.228 0.000 0.824 283 Q CB 1.916 30.412 28.738 -0.404 0.000 1.290 283 Q HN 0.912 nan 8.270 nan 0.000 0.449 284 T N 0.228 114.624 114.554 -0.264 0.000 2.926 284 T HA 0.601 4.952 4.350 0.001 0.000 0.289 284 T C -2.106 172.335 174.700 -0.431 0.000 1.054 284 T CA -2.137 59.748 62.100 -0.358 0.000 1.015 284 T CB 1.464 70.161 68.868 -0.285 0.000 1.167 284 T HN 0.395 nan 8.240 nan 0.000 0.526 285 P HA 0.068 nan 4.420 nan 0.000 0.230 285 P C 0.679 177.793 177.300 -0.312 0.000 1.158 285 P CA 0.971 63.749 63.100 -0.538 0.000 0.769 285 P CB -0.101 31.117 31.700 -0.804 0.000 0.807 286 H N -2.529 116.332 119.070 -0.347 0.000 2.639 286 H HA 0.391 4.948 4.556 0.001 0.000 0.267 286 H C 0.997 176.025 175.328 -0.500 0.000 0.958 286 H CA -0.084 55.736 56.048 -0.380 0.000 1.221 286 H CB 0.634 30.107 29.762 -0.482 0.000 1.446 286 H HN 0.104 nan 8.280 nan 0.000 0.512 287 G N -0.144 108.477 108.800 -0.298 0.000 2.336 287 G HA2 0.357 4.317 3.960 0.001 0.000 0.300 287 G HA3 0.357 4.317 3.960 0.001 0.000 0.300 287 G C -1.534 173.331 174.900 -0.058 0.000 1.375 287 G CA -0.515 44.516 45.100 -0.116 0.000 0.885 287 G HN 0.293 nan 8.290 nan 0.000 0.599 288 A N -0.381 122.458 122.820 0.032 0.000 2.371 288 A HA 0.752 5.073 4.320 0.001 0.000 0.257 288 A C 0.191 177.819 177.584 0.072 0.000 1.089 288 A CA -0.164 51.889 52.037 0.027 0.000 0.794 288 A CB 0.193 19.211 19.000 0.031 0.000 1.029 288 A HN 0.854 nan 8.150 nan 0.000 0.488 289 I N 1.914 122.510 120.570 0.044 0.000 2.378 289 I HA 0.228 4.399 4.170 0.001 0.000 0.291 289 I C -0.297 175.841 176.117 0.035 0.000 0.992 289 I CA -0.500 60.836 61.300 0.060 0.000 1.154 289 I CB 1.812 39.846 38.000 0.057 0.000 1.315 289 I HN 0.709 nan 8.210 nan 0.000 0.448 290 N N 4.767 123.488 118.700 0.036 0.000 2.696 290 N HA 0.397 5.138 4.740 0.001 0.000 0.246 290 N C -1.324 174.199 175.510 0.022 0.000 1.057 290 N CA -0.055 53.009 53.050 0.023 0.000 0.867 290 N CB 1.074 39.573 38.487 0.020 0.000 1.141 290 N HN 0.611 nan 8.380 nan 0.000 0.517 291 S N 1.186 116.897 115.700 0.018 0.000 2.565 291 S HA 0.492 4.963 4.470 0.001 0.000 0.269 291 S C -0.222 174.382 174.600 0.006 0.000 1.153 291 S CA -0.547 57.663 58.200 0.017 0.000 0.835 291 S CB 0.858 64.075 63.200 0.029 0.000 1.122 291 S HN 0.275 nan 8.310 nan 0.000 0.462 292 S N 1.665 117.367 115.700 0.003 0.000 2.523 292 S HA 0.350 4.821 4.470 0.001 0.000 0.217 292 S C 0.451 175.040 174.600 -0.017 0.000 0.996 292 S CA -0.373 57.822 58.200 -0.008 0.000 0.921 292 S CB -0.231 62.966 63.200 -0.005 0.000 0.829 292 S HN 0.603 nan 8.310 nan 0.000 0.495 293 L N 3.187 124.409 121.223 -0.003 0.000 2.499 293 L HA 0.106 4.446 4.340 0.001 0.000 0.281 293 L C -1.066 175.766 176.870 -0.063 0.000 1.234 293 L CA -1.022 53.817 54.840 -0.001 0.000 0.839 293 L CB -0.024 42.061 42.059 0.044 0.000 1.104 293 L HN 0.024 nan 8.230 nan 0.000 0.500 294 P HA -0.015 nan 4.420 nan 0.000 0.231 294 P C -0.163 176.732 177.300 -0.676 0.000 1.168 294 P CA 0.993 63.833 63.100 -0.435 0.000 0.779 294 P CB 0.290 31.648 31.700 -0.570 0.000 0.844 295 F N 0.175 120.130 119.950 0.009 0.000 2.593 295 F HA 0.513 5.040 4.527 0.001 0.000 0.320 295 F C 0.154 175.966 175.800 0.020 0.000 1.060 295 F CA -0.916 57.086 58.000 0.004 0.000 0.940 295 F CB 1.862 40.849 39.000 -0.021 0.000 1.268 295 F HN -0.265 nan 8.300 nan 0.000 0.475 296 Q N 0.173 120.119 119.800 0.243 0.000 2.435 296 Q HA 0.453 4.794 4.340 0.001 0.000 0.282 296 Q C -1.398 174.706 176.000 0.173 0.000 1.020 296 Q CA -0.958 54.959 55.803 0.191 0.000 0.820 296 Q CB 1.776 30.628 28.738 0.190 0.000 1.436 296 Q HN 0.506 nan 8.270 nan 0.000 0.395 297 N N 1.618 120.421 118.700 0.171 0.000 2.365 297 N HA 0.176 4.917 4.740 0.001 0.000 0.257 297 N C -0.244 175.485 175.510 0.365 0.000 1.287 297 N CA -0.207 52.939 53.050 0.160 0.000 0.882 297 N CB 0.321 38.815 38.487 0.012 0.000 1.250 297 N HN 0.593 nan 8.380 nan 0.000 0.507 298 I N -0.104 120.691 120.570 0.376 0.000 2.277 298 I HA 0.029 4.200 4.170 0.001 0.000 0.243 298 I C 0.274 176.578 176.117 0.311 0.000 1.094 298 I CA 1.354 62.861 61.300 0.345 0.000 1.393 298 I CB -0.846 37.323 38.000 0.282 0.000 1.078 298 I HN 0.385 nan 8.210 nan 0.000 0.417 299 H N 0.162 119.245 119.070 0.021 0.000 3.139 299 H HA 0.129 4.686 4.556 0.001 0.000 0.325 299 H C -2.230 172.567 175.328 -0.885 0.000 1.146 299 H CA -0.730 55.054 56.048 -0.439 0.000 1.351 299 H CB 2.523 32.024 29.762 -0.434 0.000 2.005 299 H HN -0.230 nan 8.280 nan 0.000 0.517 300 P HA -0.067 nan 4.420 nan 0.000 0.221 300 P C 0.332 177.489 177.300 -0.239 0.000 1.150 300 P CA 0.403 62.923 63.100 -0.965 0.000 0.800 300 P CB 0.772 32.014 31.700 -0.764 0.000 0.787 301 V N 1.965 121.888 119.914 0.015 0.000 2.385 301 V HA 0.256 4.377 4.120 0.001 0.000 0.269 301 V C 0.816 176.790 176.094 -0.200 0.000 1.043 301 V CA 0.168 62.410 62.300 -0.098 0.000 0.906 301 V CB 0.556 32.278 31.823 -0.167 0.000 0.995 301 V HN 0.262 nan 8.190 nan 0.000 0.467 302 T N 3.186 117.645 114.554 -0.157 0.000 2.865 302 T HA 0.823 5.174 4.350 0.001 0.000 0.294 302 T C -0.891 173.707 174.700 -0.169 0.000 1.119 302 T CA -0.771 61.229 62.100 -0.166 0.000 1.007 302 T CB 2.178 70.991 68.868 -0.091 0.000 1.225 302 T HN 0.291 nan 8.240 nan 0.000 0.515 303 I N 1.057 121.511 120.570 -0.194 0.000 2.571 303 I HA 0.606 4.777 4.170 0.001 0.000 0.289 303 I C 0.678 176.717 176.117 -0.129 0.000 1.115 303 I CA -0.266 60.926 61.300 -0.180 0.000 1.045 303 I CB 1.409 39.219 38.000 -0.316 0.000 1.238 303 I HN 1.335 nan 8.210 nan 0.000 0.424 304 G N 5.747 114.504 108.800 -0.071 0.000 2.443 304 G HA2 -0.109 3.852 3.960 0.001 0.000 0.209 304 G HA3 -0.109 3.852 3.960 0.001 0.000 0.209 304 G C -0.901 173.978 174.900 -0.035 0.000 1.176 304 G CA -0.704 44.370 45.100 -0.043 0.000 1.074 304 G HN 0.573 nan 8.290 nan 0.000 0.577 305 E N 0.297 120.480 120.200 -0.028 0.000 2.092 305 E HA 0.529 4.880 4.350 0.001 0.000 0.271 305 E C -0.622 175.964 176.600 -0.024 0.000 0.919 305 E CA -0.324 56.062 56.400 -0.024 0.000 0.760 305 E CB 1.243 30.931 29.700 -0.020 0.000 1.106 305 E HN 0.639 nan 8.360 nan 0.000 0.408 306 c N 3.099 121.685 118.600 -0.024 0.000 2.971 306 c HA 0.553 5.124 4.570 0.001 0.000 0.310 306 c C -2.208 171.872 174.090 -0.016 0.000 1.285 306 c CA -1.589 54.731 56.329 -0.015 0.000 1.593 306 c CB 1.284 43.789 42.510 -0.009 0.000 2.076 306 c HN 0.593 nan 8.230 nan 0.000 0.472 307 P HA 0.282 nan 4.420 nan 0.000 0.274 307 P C -0.937 176.368 177.300 0.008 0.000 1.231 307 P CA -0.379 62.701 63.100 -0.033 0.000 0.790 307 P CB 0.465 32.168 31.700 0.006 0.000 0.951 308 K N 1.967 122.339 120.400 -0.047 0.000 2.412 308 K HA 0.056 4.376 4.320 0.001 0.000 0.281 308 K C -0.656 176.070 176.600 0.210 0.000 1.027 308 K CA -0.253 56.070 56.287 0.060 0.000 0.989 308 K CB -0.101 32.402 32.500 0.005 0.000 0.935 308 K HN 0.304 nan 8.250 nan 0.000 0.475 309 Y N 4.061 124.417 120.300 0.093 0.000 2.511 309 Y HA 0.333 4.884 4.550 0.001 0.000 0.332 309 Y C -0.787 175.187 175.900 0.123 0.000 1.177 309 Y CA 0.111 58.270 58.100 0.098 0.000 1.422 309 Y CB 0.642 39.134 38.460 0.054 0.000 1.271 309 Y HN 0.340 nan 8.280 nan 0.000 0.550 310 V N 7.116 126.617 119.914 -0.687 0.000 3.012 310 V HA 0.218 4.339 4.120 0.001 0.000 0.307 310 V C -0.094 175.578 176.094 -0.704 0.000 1.166 310 V CA -1.229 60.755 62.300 -0.527 0.000 0.974 310 V CB 2.457 34.151 31.823 -0.215 0.000 1.040 310 V HN 0.789 nan 8.190 nan 0.000 0.428 311 K N 1.543 121.666 120.400 -0.462 0.000 2.522 311 K HA 0.194 4.514 4.320 0.001 0.000 0.194 311 K C 0.545 177.032 176.600 -0.189 0.000 1.026 311 K CA -0.041 56.068 56.287 -0.298 0.000 1.119 311 K CB 0.232 32.635 32.500 -0.162 0.000 0.856 311 K HN 0.580 nan 8.250 nan 0.000 0.513 312 S N 0.330 115.906 115.700 -0.208 0.000 2.585 312 S HA 0.020 4.491 4.470 0.001 0.000 0.273 312 S C 1.191 175.730 174.600 -0.103 0.000 1.339 312 S CA -0.145 57.962 58.200 -0.156 0.000 1.028 312 S CB 1.466 64.545 63.200 -0.202 0.000 0.906 312 S HN 0.109 nan 8.310 nan 0.000 0.528 313 T N 0.962 115.470 114.554 -0.076 0.000 3.023 313 T HA 0.193 4.543 4.350 0.001 0.000 0.249 313 T C 0.357 175.032 174.700 -0.041 0.000 1.050 313 T CA 0.514 62.587 62.100 -0.045 0.000 1.088 313 T CB 0.023 68.870 68.868 -0.035 0.000 0.946 313 T HN 0.502 nan 8.240 nan 0.000 0.480 314 K N 0.856 121.221 120.400 -0.059 0.000 2.550 314 K HA 0.491 4.812 4.320 0.001 0.000 0.252 314 K C -2.176 174.379 176.600 -0.076 0.000 0.943 314 K CA -0.553 55.704 56.287 -0.050 0.000 0.806 314 K CB 1.331 33.809 32.500 -0.036 0.000 1.289 314 K HN 0.033 nan 8.250 nan 0.000 0.435 315 L N 4.725 125.910 121.223 -0.064 0.000 2.529 315 L HA 0.416 4.757 4.340 0.001 0.000 0.258 315 L C -0.946 175.911 176.870 -0.021 0.000 1.032 315 L CA -0.488 54.303 54.840 -0.082 0.000 0.899 315 L CB 1.629 43.590 42.059 -0.164 0.000 1.174 315 L HN 0.562 nan 8.230 nan 0.000 0.458 316 R N 3.422 123.912 120.500 -0.016 0.000 2.480 316 R HA 0.672 5.013 4.340 0.001 0.000 0.306 316 R C -1.034 175.271 176.300 0.009 0.000 0.958 316 R CA -0.561 55.543 56.100 0.007 0.000 0.861 316 R CB 1.771 32.074 30.300 0.005 0.000 1.171 316 R HN 0.449 nan 8.270 nan 0.000 0.445 317 M N 3.067 122.682 119.600 0.025 0.000 2.264 317 M HA 0.386 4.866 4.480 0.001 0.000 0.352 317 M C -0.118 176.200 176.300 0.030 0.000 1.173 317 M CA -0.696 54.619 55.300 0.025 0.000 1.075 317 M CB 1.979 34.600 32.600 0.035 0.000 1.621 317 M HN 0.703 nan 8.290 nan 0.000 0.457 318 A N 1.999 124.834 122.820 0.026 0.000 2.366 318 A HA 0.462 4.783 4.320 0.001 0.000 0.272 318 A C 0.853 178.461 177.584 0.041 0.000 1.135 318 A CA -0.331 51.728 52.037 0.037 0.000 0.804 318 A CB 0.050 19.067 19.000 0.028 0.000 1.064 318 A HN 0.978 nan 8.150 nan 0.000 0.499 319 T N 0.468 115.058 114.554 0.061 0.000 3.026 319 T HA 0.344 4.695 4.350 0.001 0.000 0.245 319 T C 1.168 175.895 174.700 0.045 0.000 1.004 319 T CA 0.685 62.811 62.100 0.044 0.000 1.069 319 T CB -0.447 68.446 68.868 0.042 0.000 1.005 319 T HN 0.894 nan 8.240 nan 0.000 0.472 320 G N 2.135 111.004 108.800 0.115 0.000 2.504 320 G HA2 0.637 4.597 3.960 0.001 0.000 0.257 320 G HA3 0.637 4.597 3.960 0.001 0.000 0.257 320 G C -0.348 174.621 174.900 0.114 0.000 1.451 320 G CA -0.744 44.451 45.100 0.158 0.000 1.059 320 G HN 0.701 nan 8.290 nan 0.000 0.550 321 L N -3.064 118.245 121.223 0.143 0.000 2.271 321 L HA 0.713 5.054 4.340 0.001 0.000 0.265 321 L C 0.531 177.440 176.870 0.065 0.000 1.013 321 L CA -1.366 53.513 54.840 0.065 0.000 0.820 321 L CB 1.413 43.484 42.059 0.020 0.000 1.352 321 L HN 0.407 nan 8.230 nan 0.000 0.443 322 R N 1.545 122.050 120.500 0.009 0.000 2.485 322 R HA -0.075 4.266 4.340 0.001 0.000 0.304 322 R C -0.398 175.940 176.300 0.062 0.000 0.934 322 R CA 0.175 56.285 56.100 0.016 0.000 1.102 322 R CB -0.068 30.220 30.300 -0.020 0.000 0.906 322 R HN 0.716 nan 8.270 nan 0.000 0.407 323 N N 5.262 123.995 118.700 0.056 0.000 2.406 323 N HA 0.089 4.830 4.740 0.001 0.000 0.251 323 N C -0.921 174.620 175.510 0.051 0.000 1.069 323 N CA -0.225 52.857 53.050 0.053 0.000 0.947 323 N CB 0.586 39.081 38.487 0.014 0.000 1.111 323 N HN 0.428 nan 8.380 nan 0.000 0.497 324 I N 6.023 126.643 120.570 0.083 0.000 2.697 324 I HA 0.250 4.421 4.170 0.001 0.000 0.279 324 I C -1.669 174.453 176.117 0.008 0.000 1.171 324 I CA -1.672 59.668 61.300 0.067 0.000 1.135 324 I CB 0.599 38.684 38.000 0.142 0.000 1.445 324 I HN 0.431 nan 8.210 nan 0.000 0.541 325 P HA -0.074 nan 4.420 nan 0.000 0.219 325 P C 1.219 178.494 177.300 -0.043 0.000 1.146 325 P CA 1.149 64.220 63.100 -0.048 0.000 0.808 325 P CB 0.423 32.097 31.700 -0.043 0.000 0.779 326 A N -1.315 121.490 122.820 -0.024 0.000 2.765 326 A HA -0.318 4.003 4.320 0.001 0.000 0.286 326 A C 0.799 178.368 177.584 -0.025 0.000 1.457 326 A CA 1.228 53.252 52.037 -0.021 0.000 0.899 326 A CB -2.170 16.814 19.000 -0.027 0.000 0.983 326 A HN 0.425 nan 8.150 nan 0.000 0.584 327 R N 0.000 120.485 120.500 -0.026 0.000 2.786 327 R HA 0.000 4.341 4.340 0.001 0.000 0.208 327 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 327 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535