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 3lrt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIIALRSSL KLAARIAEEL KTEPVMPDER RFPDGELYLR YDEDLTGHNI DATA SEQUENCE FIIGNTHSDA EVMEMILTLS AIQDYRTKSV NIIAPYYGYA RQHQRYKNGE DATA SEQUENCE PISSQILTEI YSSYSNSIAT VDIHDEKTLS YSKVKFSDLH ANDAIVRYYK DATA SEQUENCE NVDVDYVVSP DDGGLARVAD ISAKLGKKHF FIEKKRIDDR TVEMKVPNVD DATA SEQUENCE VNGKKLLIVD DIISTGGTIA KSSGLLREKG ASKIYVSAVH GLFVNGSENK DATA SEQUENCE ILQNADEIHV TDTVESKFSD ISVYQEVCNY IRDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.124 0.000 1.140 1 M CA 0.000 55.445 55.300 0.241 0.000 0.988 1 M CB 0.000 32.737 32.600 0.228 0.000 1.302 2 K N 2.220 122.695 120.400 0.126 0.000 2.443 2 K HA 0.632 4.957 4.320 0.010 0.000 0.252 2 K C -1.537 175.130 176.600 0.113 0.000 0.933 2 K CA -0.468 55.825 56.287 0.010 0.000 0.792 2 K CB 2.531 34.959 32.500 -0.120 0.000 1.185 2 K HN 0.717 nan 8.250 nan 0.000 0.425 3 I N 4.559 125.172 120.570 0.070 0.000 2.330 3 I HA 0.374 4.550 4.170 0.010 0.000 0.289 3 I C 0.380 176.530 176.117 0.055 0.000 1.001 3 I CA -0.675 60.683 61.300 0.096 0.000 1.193 3 I CB 0.770 38.806 38.000 0.061 0.000 1.345 3 I HN 0.439 nan 8.210 nan 0.000 0.461 4 I N 5.386 125.987 120.570 0.052 0.000 2.315 4 I HA 0.370 4.546 4.170 0.010 0.000 0.291 4 I C 0.484 176.649 176.117 0.079 0.000 1.006 4 I CA -0.449 60.876 61.300 0.041 0.000 1.265 4 I CB 1.627 39.589 38.000 -0.064 0.000 1.387 4 I HN 0.622 nan 8.210 nan 0.000 0.475 5 A N 8.309 131.189 122.820 0.100 0.000 2.253 5 A HA 0.641 4.967 4.320 0.010 0.000 0.316 5 A C -0.290 177.355 177.584 0.102 0.000 1.327 5 A CA -0.498 51.592 52.037 0.088 0.000 0.917 5 A CB 0.306 19.347 19.000 0.068 0.000 1.162 5 A HN 0.677 nan 8.150 nan 0.000 0.535 6 L N 1.962 123.241 121.223 0.093 0.000 2.456 6 L HA 0.345 4.691 4.340 0.010 0.000 0.257 6 L C 2.071 178.981 176.870 0.066 0.000 1.162 6 L CA -0.637 54.256 54.840 0.088 0.000 0.808 6 L CB 0.576 42.683 42.059 0.080 0.000 1.136 6 L HN 0.999 nan 8.230 nan 0.000 0.466 7 R N 0.610 121.142 120.500 0.054 0.000 2.119 7 R HA -0.206 4.140 4.340 0.010 0.000 0.246 7 R C 2.103 178.435 176.300 0.053 0.000 1.146 7 R CA 2.202 58.328 56.100 0.043 0.000 0.962 7 R CB -0.178 30.141 30.300 0.033 0.000 0.863 7 R HN 0.861 nan 8.270 nan 0.000 0.442 8 S N -1.311 114.427 115.700 0.064 0.000 2.481 8 S HA 0.023 4.499 4.470 0.010 0.000 0.231 8 S C 1.152 175.803 174.600 0.085 0.000 0.996 8 S CA 0.911 59.159 58.200 0.079 0.000 0.942 8 S CB 0.451 63.709 63.200 0.096 0.000 0.768 8 S HN 0.225 nan 8.310 nan 0.000 0.520 9 S N 0.583 116.330 115.700 0.078 0.000 2.843 9 S HA 0.446 4.922 4.470 0.010 0.000 0.249 9 S C 1.007 175.648 174.600 0.067 0.000 1.047 9 S CA -0.461 57.788 58.200 0.081 0.000 1.042 9 S CB 0.016 63.268 63.200 0.087 0.000 0.936 9 S HN 0.342 nan 8.310 nan 0.000 0.531 10 L N 0.869 122.126 121.223 0.057 0.000 2.012 10 L HA -0.165 4.181 4.340 0.010 0.000 0.210 10 L C 2.568 179.462 176.870 0.038 0.000 1.073 10 L CA 1.362 56.229 54.840 0.045 0.000 0.748 10 L CB -0.411 41.669 42.059 0.035 0.000 0.891 10 L HN 0.245 nan 8.230 nan 0.000 0.431 11 K N 0.573 120.997 120.400 0.040 0.000 1.985 11 K HA -0.222 4.103 4.320 0.010 0.000 0.210 11 K C 1.967 178.589 176.600 0.037 0.000 1.047 11 K CA 1.549 57.855 56.287 0.033 0.000 0.932 11 K CB -0.627 31.896 32.500 0.037 0.000 0.716 11 K HN 0.040 nan 8.250 nan 0.000 0.439 12 L N 0.579 121.837 121.223 0.059 0.000 2.042 12 L HA -0.048 4.297 4.340 0.010 0.000 0.210 12 L C 2.082 178.992 176.870 0.067 0.000 1.076 12 L CA 2.317 57.203 54.840 0.076 0.000 0.749 12 L CB -1.099 41.019 42.059 0.098 0.000 0.893 12 L HN 0.272 nan 8.230 nan 0.000 0.432 13 A N -0.586 122.270 122.820 0.061 0.000 1.933 13 A HA -0.072 4.254 4.320 0.010 0.000 0.218 13 A C 2.444 180.047 177.584 0.032 0.000 1.175 13 A CA 1.747 53.816 52.037 0.055 0.000 0.628 13 A CB -1.091 17.945 19.000 0.060 0.000 0.814 13 A HN 0.595 nan 8.150 nan 0.000 0.444 14 A N -0.190 122.641 122.820 0.018 0.000 1.898 14 A HA -0.127 4.199 4.320 0.010 0.000 0.216 14 A C 2.230 179.793 177.584 -0.035 0.000 1.181 14 A CA 1.454 53.488 52.037 -0.005 0.000 0.620 14 A CB -0.423 18.572 19.000 -0.008 0.000 0.819 14 A HN 0.542 nan 8.150 nan 0.000 0.442 15 R N -0.539 119.931 120.500 -0.049 0.000 2.081 15 R HA -0.049 4.297 4.340 0.010 0.000 0.235 15 R C 1.978 178.206 176.300 -0.120 0.000 1.131 15 R CA 1.629 57.642 56.100 -0.144 0.000 0.960 15 R CB -0.494 29.707 30.300 -0.165 0.000 0.856 15 R HN 0.568 nan 8.270 nan 0.000 0.436 16 I N 0.492 121.067 120.570 0.008 0.000 2.179 16 I HA -0.284 3.892 4.170 0.010 0.000 0.242 16 I C 2.609 178.733 176.117 0.012 0.000 1.088 16 I CA 1.351 62.687 61.300 0.061 0.000 1.357 16 I CB -0.402 37.642 38.000 0.074 0.000 1.051 16 I HN 0.213 nan 8.210 nan 0.000 0.409 17 A N 0.498 123.316 122.820 -0.003 0.000 1.877 17 A HA -0.249 4.077 4.320 0.010 0.000 0.216 17 A C 2.190 179.761 177.584 -0.022 0.000 1.186 17 A CA 1.903 53.934 52.037 -0.010 0.000 0.620 17 A CB -0.672 18.326 19.000 -0.004 0.000 0.822 17 A HN 0.460 nan 8.150 nan 0.000 0.443 18 E N -0.803 119.372 120.200 -0.042 0.000 2.058 18 E HA -0.241 4.115 4.350 0.010 0.000 0.194 18 E C 2.059 178.630 176.600 -0.048 0.000 0.997 18 E CA 1.377 57.745 56.400 -0.054 0.000 0.801 18 E CB -0.138 29.510 29.700 -0.086 0.000 0.746 18 E HN 0.701 nan 8.360 nan 0.000 0.450 19 E N 1.048 121.216 120.200 -0.053 0.000 2.110 19 E HA -0.139 4.216 4.350 0.010 0.000 0.193 19 E C 1.613 178.224 176.600 0.018 0.000 0.988 19 E CA 0.999 57.399 56.400 0.000 0.000 0.804 19 E CB -0.064 29.693 29.700 0.095 0.000 0.745 19 E HN 0.230 nan 8.360 nan 0.000 0.458 20 L N 0.257 121.483 121.223 0.005 0.000 2.591 20 L HA 0.172 4.518 4.340 0.010 0.000 0.228 20 L C 0.128 176.994 176.870 -0.008 0.000 1.133 20 L CA 0.117 54.953 54.840 -0.007 0.000 0.880 20 L CB -0.297 41.744 42.059 -0.029 0.000 1.033 20 L HN 0.052 nan 8.230 nan 0.000 0.450 21 K N 0.621 121.016 120.400 -0.009 0.000 3.257 21 K HA -0.189 4.137 4.320 0.010 0.000 0.270 21 K C 0.136 176.731 176.600 -0.007 0.000 0.984 21 K CA 0.649 56.931 56.287 -0.008 0.000 0.739 21 K CB -1.700 30.798 32.500 -0.004 0.000 1.351 21 K HN 0.326 nan 8.250 nan 0.000 0.463 22 T N -0.722 113.826 114.554 -0.010 0.000 2.841 22 T HA 0.261 4.617 4.350 0.010 0.000 0.296 22 T C -1.470 173.223 174.700 -0.012 0.000 1.166 22 T CA -0.874 61.220 62.100 -0.010 0.000 1.007 22 T CB 1.886 70.751 68.868 -0.006 0.000 1.253 22 T HN 0.330 nan 8.240 nan 0.000 0.511 23 E N 1.790 121.980 120.200 -0.016 0.000 2.338 23 E HA 0.332 4.688 4.350 0.010 0.000 0.272 23 E C -2.329 174.269 176.600 -0.003 0.000 1.029 23 E CA -1.978 54.414 56.400 -0.013 0.000 0.872 23 E CB 0.803 30.491 29.700 -0.021 0.000 1.015 23 E HN 0.199 nan 8.360 nan 0.000 0.417 24 P HA 0.091 nan 4.420 nan 0.000 0.274 24 P C -0.939 176.381 177.300 0.033 0.000 1.470 24 P CA -0.322 62.791 63.100 0.021 0.000 1.001 24 P CB 0.673 32.385 31.700 0.019 0.000 1.332 25 V N 5.461 125.399 119.914 0.041 0.000 2.446 25 V HA 0.102 4.228 4.120 0.010 0.000 0.276 25 V C 0.753 176.926 176.094 0.132 0.000 1.030 25 V CA 0.552 62.894 62.300 0.071 0.000 1.033 25 V CB -0.383 31.477 31.823 0.061 0.000 0.993 25 V HN 0.468 nan 8.190 nan 0.000 0.477 26 M N 8.101 127.764 119.600 0.105 0.000 2.537 26 M HA 0.511 4.997 4.480 0.010 0.000 0.324 26 M C -2.397 173.913 176.300 0.017 0.000 1.187 26 M CA -1.774 53.581 55.300 0.091 0.000 0.993 26 M CB 2.099 34.719 32.600 0.033 0.000 1.666 26 M HN 0.359 nan 8.290 nan 0.000 0.461 27 P HA 0.169 nan 4.420 nan 0.000 0.279 27 P C -1.295 175.852 177.300 -0.255 0.000 1.252 27 P CA -0.347 62.447 63.100 -0.511 0.000 0.811 27 P CB 0.621 31.876 31.700 -0.742 0.000 1.035 28 D N 1.034 121.291 120.400 -0.239 0.000 2.351 28 D HA 0.178 4.824 4.640 0.010 0.000 0.251 28 D C 0.028 176.262 176.300 -0.111 0.000 1.137 28 D CA 0.682 54.619 54.000 -0.104 0.000 0.879 28 D CB 0.894 41.684 40.800 -0.017 0.000 1.181 28 D HN 0.429 nan 8.370 nan 0.000 0.448 29 E N 2.209 122.377 120.200 -0.053 0.000 2.290 29 E HA 0.460 4.816 4.350 0.010 0.000 0.274 29 E C -1.017 175.574 176.600 -0.016 0.000 0.889 29 E CA -0.847 55.528 56.400 -0.042 0.000 0.760 29 E CB 1.869 31.526 29.700 -0.070 0.000 1.206 29 E HN 0.512 nan 8.360 nan 0.000 0.419 30 R N 2.268 122.760 120.500 -0.012 0.000 2.733 30 R HA 0.564 4.910 4.340 0.010 0.000 0.272 30 R C -1.183 175.036 176.300 -0.135 0.000 1.029 30 R CA -1.129 54.918 56.100 -0.089 0.000 0.888 30 R CB 1.104 31.309 30.300 -0.158 0.000 1.251 30 R HN 0.249 nan 8.270 nan 0.000 0.464 31 R N 1.120 121.546 120.500 -0.123 0.000 2.407 31 R HA 0.358 4.704 4.340 0.010 0.000 0.303 31 R C -0.519 175.701 176.300 -0.133 0.000 0.981 31 R CA -0.683 55.363 56.100 -0.089 0.000 0.905 31 R CB 0.598 30.893 30.300 -0.008 0.000 1.099 31 R HN 0.389 nan 8.270 nan 0.000 0.459 32 F N 2.800 122.761 119.950 0.019 0.000 2.480 32 F HA 0.108 4.640 4.527 0.009 0.000 0.319 32 F C -0.716 175.080 175.800 -0.007 0.000 1.230 32 F CA -1.276 56.719 58.000 -0.008 0.000 1.285 32 F CB -0.188 38.813 39.000 0.002 0.000 1.208 32 F HN 0.396 nan 8.300 nan 0.000 0.579 33 P HA -0.150 nan 4.420 nan 0.000 0.218 33 P C 0.693 178.046 177.300 0.088 0.000 1.149 33 P CA 1.458 64.622 63.100 0.106 0.000 0.817 33 P CB -0.059 31.687 31.700 0.076 0.000 0.785 34 D N -1.846 118.615 120.400 0.102 0.000 2.349 34 D HA 0.060 4.706 4.640 0.010 0.000 0.224 34 D C 1.425 177.772 176.300 0.078 0.000 1.029 34 D CA 0.740 54.780 54.000 0.066 0.000 0.879 34 D CB -0.850 39.969 40.800 0.033 0.000 0.906 34 D HN 0.238 nan 8.370 nan 0.000 0.528 35 G N -0.192 108.673 108.800 0.109 0.000 2.194 35 G HA2 -0.275 3.691 3.960 0.010 0.000 0.236 35 G HA3 -0.275 3.691 3.960 0.010 0.000 0.236 35 G C 0.010 174.981 174.900 0.118 0.000 0.987 35 G CA -0.037 45.118 45.100 0.091 0.000 0.635 35 G HN 0.449 nan 8.290 nan 0.000 0.520 36 E N 0.051 120.362 120.200 0.185 0.000 2.398 36 E HA 0.409 4.765 4.350 0.010 0.000 0.263 36 E C 0.160 176.917 176.600 0.262 0.000 1.046 36 E CA -0.556 55.981 56.400 0.227 0.000 0.908 36 E CB 1.211 31.061 29.700 0.251 0.000 0.963 36 E HN 0.265 nan 8.360 nan 0.000 0.431 37 L N 3.989 125.318 121.223 0.177 0.000 2.331 37 L HA 0.190 4.536 4.340 0.010 0.000 0.278 37 L C -1.211 175.743 176.870 0.141 0.000 1.106 37 L CA 0.005 54.907 54.840 0.103 0.000 0.824 37 L CB 0.239 42.332 42.059 0.056 0.000 1.142 37 L HN 0.432 nan 8.230 nan 0.000 0.443 38 Y N 5.384 125.590 120.300 -0.156 0.000 2.393 38 Y HA 0.713 5.268 4.550 0.009 0.000 0.341 38 Y C -1.426 174.383 175.900 -0.152 0.000 0.988 38 Y CA -0.841 57.146 58.100 -0.189 0.000 1.078 38 Y CB 1.242 39.342 38.460 -0.600 0.000 1.203 38 Y HN 0.579 nan 8.280 nan 0.000 0.453 39 L N 6.250 127.022 121.223 -0.751 0.000 2.350 39 L HA 0.695 5.041 4.340 0.010 0.000 0.260 39 L C -1.059 175.300 176.870 -0.853 0.000 1.015 39 L CA -1.200 53.266 54.840 -0.624 0.000 0.821 39 L CB 2.656 44.519 42.059 -0.327 0.000 1.370 39 L HN 0.663 nan 8.230 nan 0.000 0.416 40 R N 1.058 121.188 120.500 -0.617 0.000 2.515 40 R HA 0.387 4.733 4.340 0.010 0.000 0.278 40 R C -2.157 173.880 176.300 -0.439 0.000 1.107 40 R CA -0.585 55.278 56.100 -0.394 0.000 0.945 40 R CB 1.499 31.695 30.300 -0.173 0.000 1.219 40 R HN 0.476 nan 8.270 nan 0.000 0.434 41 Y N 3.534 123.843 120.300 0.014 0.000 2.587 41 Y HA 0.150 4.705 4.550 0.009 0.000 0.328 41 Y C 0.448 176.424 175.900 0.126 0.000 0.980 41 Y CA -0.707 57.431 58.100 0.063 0.000 1.272 41 Y CB 1.391 39.903 38.460 0.087 0.000 1.094 41 Y HN 0.714 nan 8.280 nan 0.000 0.503 42 D N -0.747 119.755 120.400 0.170 0.000 2.323 42 D HA -0.049 4.597 4.640 0.010 0.000 0.209 42 D C -0.126 176.256 176.300 0.137 0.000 0.973 42 D CA 0.313 54.412 54.000 0.165 0.000 0.874 42 D CB 0.050 40.908 40.800 0.098 0.000 0.930 42 D HN 0.341 nan 8.370 nan 0.000 0.521 43 E N 0.903 121.143 120.200 0.067 0.000 2.392 43 E HA 0.140 4.495 4.350 0.010 0.000 0.264 43 E C -0.294 176.151 176.600 -0.259 0.000 1.024 43 E CA -0.193 56.176 56.400 -0.052 0.000 0.903 43 E CB 0.417 30.077 29.700 -0.067 0.000 0.963 43 E HN 0.021 nan 8.360 nan 0.000 0.432 44 D N 2.705 122.959 120.400 -0.243 0.000 2.346 44 D HA 0.001 4.647 4.640 0.010 0.000 0.260 44 D C 0.077 176.077 176.300 -0.499 0.000 1.252 44 D CA 0.221 53.980 54.000 -0.402 0.000 0.895 44 D CB 0.533 41.281 40.800 -0.086 0.000 1.097 44 D HN 0.423 nan 8.370 nan 0.000 0.489 45 L N 2.645 123.321 121.223 -0.912 0.000 2.607 45 L HA 0.098 4.444 4.340 0.010 0.000 0.228 45 L C 0.927 177.778 176.870 -0.031 0.000 1.123 45 L CA -0.076 54.510 54.840 -0.423 0.000 0.890 45 L CB -0.053 41.749 42.059 -0.430 0.000 1.103 45 L HN 0.237 nan 8.230 nan 0.000 0.468 46 T N 1.232 115.790 114.554 0.006 0.000 2.866 46 T HA 0.185 4.541 4.350 0.010 0.000 0.293 46 T C 1.254 175.999 174.700 0.074 0.000 1.005 46 T CA 1.116 63.284 62.100 0.114 0.000 1.162 46 T CB 0.630 69.573 68.868 0.125 0.000 0.968 46 T HN 0.614 nan 8.240 nan 0.000 0.530 47 G N 2.568 111.373 108.800 0.008 0.000 2.148 47 G HA2 -0.221 3.745 3.960 0.010 0.000 0.254 47 G HA3 -0.221 3.745 3.960 0.010 0.000 0.254 47 G C -0.130 174.624 174.900 -0.244 0.000 0.981 47 G CA 0.158 45.190 45.100 -0.113 0.000 0.670 47 G HN 0.879 nan 8.290 nan 0.000 0.528 48 H N -0.128 118.925 119.070 -0.029 0.000 2.573 48 H HA 0.534 5.096 4.556 0.010 0.000 0.351 48 H C 0.177 175.479 175.328 -0.043 0.000 1.163 48 H CA -0.835 55.197 56.048 -0.027 0.000 1.205 48 H CB 0.785 30.526 29.762 -0.035 0.000 1.605 48 H HN 0.094 nan 8.280 nan 0.000 0.525 49 N N 2.355 121.114 118.700 0.098 0.000 2.420 49 N HA 0.064 4.810 4.740 0.010 0.000 0.262 49 N C -0.572 174.896 175.510 -0.069 0.000 1.144 49 N CA -0.019 53.014 53.050 -0.029 0.000 0.952 49 N CB 0.546 39.054 38.487 0.036 0.000 1.081 49 N HN 0.360 nan 8.380 nan 0.000 0.480 50 I N 3.077 123.506 120.570 -0.235 0.000 2.353 50 I HA 0.340 4.516 4.170 0.010 0.000 0.293 50 I C -0.071 175.780 176.117 -0.444 0.000 0.992 50 I CA -0.555 60.628 61.300 -0.195 0.000 1.268 50 I CB 0.025 37.936 38.000 -0.147 0.000 1.387 50 I HN 0.218 nan 8.210 nan 0.000 0.478 51 F N 6.058 126.000 119.950 -0.012 0.000 2.403 51 F HA 0.484 5.017 4.527 0.009 0.000 0.355 51 F C 0.400 176.194 175.800 -0.009 0.000 1.119 51 F CA -0.482 57.524 58.000 0.010 0.000 1.007 51 F CB 1.136 40.159 39.000 0.039 0.000 1.194 51 F HN 0.197 nan 8.300 nan 0.000 0.443 52 I N 5.218 125.835 120.570 0.079 0.000 2.312 52 I HA 0.295 4.471 4.170 0.010 0.000 0.291 52 I C -0.308 175.848 176.117 0.064 0.000 1.031 52 I CA -0.256 61.062 61.300 0.030 0.000 1.293 52 I CB 0.785 38.761 38.000 -0.040 0.000 1.403 52 I HN 0.440 nan 8.210 nan 0.000 0.484 53 I N 6.240 126.855 120.570 0.075 0.000 2.354 53 I HA 0.625 4.801 4.170 0.010 0.000 0.286 53 I C 0.382 176.537 176.117 0.064 0.000 1.007 53 I CA -0.214 61.134 61.300 0.079 0.000 1.167 53 I CB 1.389 39.445 38.000 0.094 0.000 1.320 53 I HN 0.696 nan 8.210 nan 0.000 0.458 54 G N 4.552 113.382 108.800 0.050 0.000 2.702 54 G HA2 0.282 4.248 3.960 0.010 0.000 0.296 54 G HA3 0.282 4.248 3.960 0.010 0.000 0.296 54 G C -1.298 173.630 174.900 0.047 0.000 1.463 54 G CA -0.705 44.425 45.100 0.050 0.000 0.890 54 G HN 0.376 nan 8.290 nan 0.000 0.534 55 N N 0.053 118.802 118.700 0.081 0.000 2.399 55 N HA 0.456 5.202 4.740 0.010 0.000 0.250 55 N C 0.858 176.395 175.510 0.045 0.000 1.272 55 N CA 0.421 53.529 53.050 0.097 0.000 0.928 55 N CB 1.214 39.813 38.487 0.188 0.000 1.158 55 N HN 0.663 nan 8.380 nan 0.000 0.463 56 T N -3.638 110.921 114.554 0.008 0.000 3.533 56 T HA 0.150 4.506 4.350 0.010 0.000 0.275 56 T C 0.381 175.120 174.700 0.066 0.000 1.000 56 T CA -0.348 61.743 62.100 -0.015 0.000 1.015 56 T CB -0.340 68.426 68.868 -0.169 0.000 1.153 56 T HN 0.600 nan 8.240 nan 0.000 0.504 57 H N 1.708 120.779 119.070 0.000 0.000 2.422 57 H HA 0.396 4.955 4.556 0.005 0.000 0.303 57 H C 1.024 176.392 175.328 0.067 0.000 1.033 57 H CA 1.100 57.145 56.048 -0.005 0.000 1.335 57 H CB 0.127 29.934 29.762 0.074 0.000 1.458 57 H HN 0.443 nan 8.280 nan 0.000 0.556 58 S N 0.003 115.581 115.700 -0.204 0.000 2.632 58 S HA 0.098 4.574 4.470 0.010 0.000 0.271 58 S C 0.606 175.188 174.600 -0.031 0.000 1.260 58 S CA -0.286 57.778 58.200 -0.227 0.000 1.010 58 S CB 1.326 64.437 63.200 -0.150 0.000 0.965 58 S HN 0.328 nan 8.310 nan 0.000 0.534 59 D N 1.877 122.268 120.400 -0.015 0.000 2.133 59 D HA -0.109 4.537 4.640 0.010 0.000 0.195 59 D C 2.145 178.459 176.300 0.023 0.000 0.997 59 D CA 2.060 56.074 54.000 0.024 0.000 0.840 59 D CB -0.849 39.961 40.800 0.017 0.000 0.947 59 D HN 0.731 nan 8.370 nan 0.000 0.452 60 A N 0.647 123.475 122.820 0.013 0.000 1.930 60 A HA -0.172 4.154 4.320 0.010 0.000 0.217 60 A C 2.071 179.674 177.584 0.031 0.000 1.175 60 A CA 1.360 53.410 52.037 0.021 0.000 0.627 60 A CB -0.466 18.544 19.000 0.018 0.000 0.815 60 A HN 0.195 nan 8.150 nan 0.000 0.443 61 E N -0.371 119.850 120.200 0.035 0.000 2.110 61 E HA -0.113 4.243 4.350 0.010 0.000 0.193 61 E C 1.949 178.582 176.600 0.056 0.000 0.988 61 E CA 1.218 57.646 56.400 0.048 0.000 0.804 61 E CB -0.206 29.531 29.700 0.062 0.000 0.745 61 E HN 0.403 nan 8.360 nan 0.000 0.458 62 V N 1.153 121.110 119.914 0.072 0.000 2.295 62 V HA -0.281 3.845 4.120 0.010 0.000 0.246 62 V C 2.278 178.423 176.094 0.084 0.000 1.049 62 V CA 1.383 63.746 62.300 0.106 0.000 1.024 62 V CB -0.347 31.529 31.823 0.088 0.000 0.648 62 V HN 0.345 nan 8.190 nan 0.000 0.447 63 M N -0.387 119.243 119.600 0.050 0.000 2.117 63 M HA -0.181 4.305 4.480 0.010 0.000 0.262 63 M C 2.149 178.470 176.300 0.036 0.000 1.065 63 M CA 1.655 56.977 55.300 0.037 0.000 1.114 63 M CB -1.261 31.357 32.600 0.030 0.000 1.361 63 M HN 0.445 nan 8.290 nan 0.000 0.408 64 E N -0.216 120.007 120.200 0.038 0.000 2.077 64 E HA -0.231 4.125 4.350 0.010 0.000 0.193 64 E C 1.925 178.552 176.600 0.045 0.000 0.989 64 E CA 1.436 57.859 56.400 0.038 0.000 0.800 64 E CB -0.223 29.501 29.700 0.039 0.000 0.746 64 E HN 0.283 nan 8.360 nan 0.000 0.452 65 M N 0.581 120.204 119.600 0.038 0.000 2.099 65 M HA -0.092 4.394 4.480 0.010 0.000 0.262 65 M C 1.887 178.211 176.300 0.040 0.000 1.067 65 M CA 1.499 56.806 55.300 0.012 0.000 1.124 65 M CB -0.094 32.468 32.600 -0.064 0.000 1.353 65 M HN 0.047 nan 8.290 nan 0.000 0.410 66 I N -0.460 120.157 120.570 0.078 0.000 2.163 66 I HA -0.336 3.839 4.170 0.010 0.000 0.243 66 I C 2.159 178.247 176.117 -0.049 0.000 1.085 66 I CA 1.312 62.624 61.300 0.020 0.000 1.347 66 I CB -0.555 37.451 38.000 0.010 0.000 1.044 66 I HN 0.311 nan 8.210 nan 0.000 0.408 67 L N -0.222 120.992 121.223 -0.015 0.000 2.141 67 L HA -0.161 4.185 4.340 0.010 0.000 0.209 67 L C 2.576 179.455 176.870 0.015 0.000 1.094 67 L CA 1.250 56.079 54.840 -0.018 0.000 0.763 67 L CB -0.915 41.139 42.059 -0.008 0.000 0.908 67 L HN 0.270 nan 8.230 nan 0.000 0.437 68 T N 0.467 115.054 114.554 0.055 0.000 2.746 68 T HA -0.140 4.215 4.350 0.010 0.000 0.267 68 T C 1.977 176.665 174.700 -0.021 0.000 1.039 68 T CA 1.141 63.298 62.100 0.094 0.000 1.142 68 T CB -0.178 68.740 68.868 0.084 0.000 0.866 68 T HN 0.211 nan 8.240 nan 0.000 0.444 69 L N 0.723 121.917 121.223 -0.050 0.000 2.191 69 L HA -0.065 4.281 4.340 0.010 0.000 0.212 69 L C 2.762 179.567 176.870 -0.107 0.000 1.103 69 L CA 0.848 55.642 54.840 -0.076 0.000 0.769 69 L CB -0.431 41.578 42.059 -0.084 0.000 0.908 69 L HN 0.274 nan 8.230 nan 0.000 0.438 70 S N -0.340 115.285 115.700 -0.125 0.000 2.362 70 S HA -0.054 4.422 4.470 0.010 0.000 0.221 70 S C 2.197 176.773 174.600 -0.040 0.000 1.032 70 S CA 0.913 59.053 58.200 -0.102 0.000 0.973 70 S CB -0.001 63.133 63.200 -0.109 0.000 0.849 70 S HN 0.394 nan 8.310 nan 0.000 0.465 71 A N 2.519 125.339 122.820 -0.000 0.000 1.917 71 A HA -0.071 4.255 4.320 0.010 0.000 0.219 71 A C 2.129 179.738 177.584 0.042 0.000 1.182 71 A CA 1.745 53.815 52.037 0.054 0.000 0.633 71 A CB -1.095 18.036 19.000 0.219 0.000 0.819 71 A HN 0.848 nan 8.150 nan 0.000 0.448 72 I N -3.128 117.452 120.570 0.016 0.000 3.001 72 I HA -0.155 4.021 4.170 0.010 0.000 0.268 72 I C 1.700 177.859 176.117 0.069 0.000 1.267 72 I CA 1.336 62.674 61.300 0.063 0.000 1.472 72 I CB -0.543 37.431 38.000 -0.043 0.000 1.089 72 I HN 0.317 nan 8.210 nan 0.000 0.468 73 Q N 1.101 120.904 119.800 0.006 0.000 2.488 73 Q HA -0.164 4.182 4.340 0.010 0.000 0.211 73 Q C 1.179 177.139 176.000 -0.067 0.000 0.967 73 Q CA 1.041 56.843 55.803 -0.002 0.000 0.926 73 Q CB -0.191 28.552 28.738 0.008 0.000 0.992 73 Q HN 0.529 nan 8.270 nan 0.000 0.506 74 D N -0.583 119.705 120.400 -0.186 0.000 2.348 74 D HA -0.089 4.557 4.640 0.010 0.000 0.216 74 D C -0.734 175.270 176.300 -0.494 0.000 0.970 74 D CA 0.643 54.408 54.000 -0.392 0.000 0.889 74 D CB 0.298 40.741 40.800 -0.596 0.000 0.912 74 D HN 0.089 nan 8.370 nan 0.000 0.524 75 Y N -0.273 120.035 120.300 0.013 0.000 2.429 75 Y HA 0.457 5.013 4.550 0.009 0.000 0.342 75 Y C 0.433 176.339 175.900 0.010 0.000 1.004 75 Y CA -1.175 56.935 58.100 0.016 0.000 1.075 75 Y CB 1.185 39.657 38.460 0.019 0.000 1.214 75 Y HN -0.412 nan 8.280 nan 0.000 0.455 76 R N 2.647 123.247 120.500 0.166 0.000 2.609 76 R HA 0.115 4.461 4.340 0.010 0.000 0.271 76 R C -0.268 176.083 176.300 0.085 0.000 1.403 76 R CA -0.121 56.034 56.100 0.092 0.000 1.138 76 R CB -0.625 29.712 30.300 0.062 0.000 1.142 76 R HN 0.815 nan 8.270 nan 0.000 0.559 77 T N -1.396 113.203 114.554 0.075 0.000 2.904 77 T HA 0.220 4.575 4.350 0.010 0.000 0.290 77 T C 1.343 176.048 174.700 0.007 0.000 1.018 77 T CA -0.819 61.309 62.100 0.045 0.000 1.075 77 T CB 2.060 70.947 68.868 0.031 0.000 0.986 77 T HN 0.198 nan 8.240 nan 0.000 0.523 78 K N 0.754 121.147 120.400 -0.011 0.000 2.025 78 K HA 0.009 4.335 4.320 0.010 0.000 0.207 78 K C 1.036 177.610 176.600 -0.044 0.000 1.049 78 K CA 1.218 57.487 56.287 -0.030 0.000 0.933 78 K CB -0.187 32.290 32.500 -0.038 0.000 0.714 78 K HN 0.905 nan 8.250 nan 0.000 0.438 79 S N -1.312 114.345 115.700 -0.072 0.000 2.565 79 S HA 0.426 4.902 4.470 0.010 0.000 0.269 79 S C -0.958 173.545 174.600 -0.161 0.000 1.153 79 S CA -1.088 57.046 58.200 -0.110 0.000 0.835 79 S CB 2.184 65.302 63.200 -0.137 0.000 1.122 79 S HN -0.170 nan 8.310 nan 0.000 0.462 80 V N 2.584 122.408 119.914 -0.150 0.000 2.487 80 V HA 0.592 4.718 4.120 0.010 0.000 0.298 80 V C -1.019 174.960 176.094 -0.192 0.000 1.028 80 V CA -0.650 61.550 62.300 -0.167 0.000 0.860 80 V CB 1.537 33.316 31.823 -0.075 0.000 0.991 80 V HN 0.927 nan 8.190 nan 0.000 0.427 81 N N 5.328 123.859 118.700 -0.281 0.000 2.461 81 N HA 0.541 5.287 4.740 0.010 0.000 0.284 81 N C -1.043 174.430 175.510 -0.061 0.000 1.049 81 N CA -0.400 52.528 53.050 -0.202 0.000 0.889 81 N CB 2.857 41.099 38.487 -0.408 0.000 1.365 81 N HN 0.490 nan 8.380 nan 0.000 0.499 82 I N 2.669 123.223 120.570 -0.027 0.000 2.365 82 I HA 0.364 4.540 4.170 0.010 0.000 0.291 82 I C 0.116 176.239 176.117 0.011 0.000 1.004 82 I CA -0.360 60.920 61.300 -0.034 0.000 1.311 82 I CB 0.913 38.841 38.000 -0.120 0.000 1.401 82 I HN 0.297 nan 8.210 nan 0.000 0.491 83 I N 6.382 126.982 120.570 0.050 0.000 2.420 83 I HA 0.424 4.600 4.170 0.010 0.000 0.282 83 I C -0.096 176.045 176.117 0.039 0.000 1.019 83 I CA -0.448 60.880 61.300 0.047 0.000 1.130 83 I CB 1.629 39.701 38.000 0.120 0.000 1.262 83 I HN 0.581 nan 8.210 nan 0.000 0.454 84 A N 8.064 130.912 122.820 0.048 0.000 2.394 84 A HA 0.598 4.924 4.320 0.010 0.000 0.333 84 A C -2.038 175.633 177.584 0.146 0.000 1.397 84 A CA -1.525 50.573 52.037 0.102 0.000 0.884 84 A CB 0.361 19.471 19.000 0.182 0.000 1.147 84 A HN 0.420 nan 8.150 nan 0.000 0.505 85 P HA -0.184 nan 4.420 nan 0.000 0.215 85 P C -0.026 177.457 177.300 0.304 0.000 1.157 85 P CA 1.510 64.729 63.100 0.198 0.000 0.874 85 P CB 0.036 31.849 31.700 0.189 0.000 0.790 86 Y N -0.926 119.423 120.300 0.082 0.000 2.328 86 Y HA 0.422 4.975 4.550 0.005 0.000 0.337 86 Y C -1.047 174.866 175.900 0.023 0.000 0.966 86 Y CA -2.090 55.936 58.100 -0.123 0.000 1.136 86 Y CB 0.254 38.578 38.460 -0.227 0.000 1.170 86 Y HN -0.153 nan 8.280 nan 0.000 0.470 87 Y N 5.762 125.728 120.300 -0.556 0.000 2.404 87 Y HA 0.539 5.097 4.550 0.013 0.000 0.344 87 Y C 0.644 176.207 175.900 -0.563 0.000 0.970 87 Y CA -0.575 57.324 58.100 -0.336 0.000 1.180 87 Y CB 0.652 39.096 38.460 -0.026 0.000 1.138 87 Y HN 0.845 nan 8.280 nan 0.000 0.510 88 G N 3.320 111.789 108.800 -0.552 0.000 2.569 88 G HA2 0.118 4.084 3.960 0.010 0.000 0.249 88 G HA3 0.118 4.084 3.960 0.010 0.000 0.249 88 G C -0.735 174.128 174.900 -0.062 0.000 1.216 88 G CA -0.067 44.833 45.100 -0.334 0.000 0.845 88 G HN 0.940 nan 8.290 nan 0.000 0.568 89 Y N -1.458 118.805 120.300 -0.063 0.000 4.881 89 Y HA -0.325 4.231 4.550 0.010 0.000 0.241 89 Y C 2.284 178.257 175.900 0.122 0.000 0.985 89 Y CA 0.863 58.981 58.100 0.029 0.000 1.976 89 Y CB -1.625 36.839 38.460 0.007 0.000 1.528 89 Y HN 0.713 nan 8.280 nan 0.000 0.581 90 A N -0.011 122.939 122.820 0.216 0.000 2.070 90 A HA -0.138 4.188 4.320 0.010 0.000 0.220 90 A C 2.112 179.943 177.584 0.411 0.000 1.159 90 A CA 1.681 53.920 52.037 0.336 0.000 0.656 90 A CB -0.359 18.817 19.000 0.294 0.000 0.800 90 A HN 0.558 nan 8.150 nan 0.000 0.453 91 R N -1.262 119.391 120.500 0.255 0.000 2.236 91 R HA 0.017 4.363 4.340 0.010 0.000 0.208 91 R C 0.853 177.294 176.300 0.234 0.000 1.036 91 R CA 0.824 57.062 56.100 0.230 0.000 1.001 91 R CB 0.045 30.317 30.300 -0.046 0.000 0.896 91 R HN 0.448 nan 8.270 nan 0.000 0.464 92 Q N 0.419 120.375 119.800 0.259 0.000 2.834 92 Q HA 0.044 4.390 4.340 0.010 0.000 0.271 92 Q C -0.575 175.577 176.000 0.253 0.000 1.196 92 Q CA -0.209 55.753 55.803 0.265 0.000 1.063 92 Q CB 0.254 29.147 28.738 0.259 0.000 1.265 92 Q HN 0.423 nan 8.270 nan 0.000 0.526 93 H N -0.201 119.060 119.070 0.318 0.000 2.594 93 H HA 0.323 4.886 4.556 0.011 0.000 0.279 93 H C -0.208 175.238 175.328 0.196 0.000 1.042 93 H CA -0.114 56.112 56.048 0.296 0.000 1.177 93 H CB 0.289 30.220 29.762 0.281 0.000 1.524 93 H HN 0.450 nan 8.280 nan 0.000 0.537 94 Q N -0.514 119.193 119.800 -0.155 0.000 2.737 94 Q HA 0.427 4.773 4.340 0.010 0.000 0.307 94 Q C -1.185 174.592 176.000 -0.371 0.000 0.905 94 Q CA -1.337 54.331 55.803 -0.227 0.000 0.753 94 Q CB 1.479 30.026 28.738 -0.318 0.000 1.463 94 Q HN 0.151 nan 8.270 nan 0.000 0.455 95 R N 0.426 120.759 120.500 -0.278 0.000 2.308 95 R HA 0.269 4.615 4.340 0.010 0.000 0.305 95 R C -0.415 175.700 176.300 -0.308 0.000 1.053 95 R CA -0.087 55.898 56.100 -0.193 0.000 0.957 95 R CB 0.413 30.664 30.300 -0.082 0.000 1.022 95 R HN 0.608 nan 8.270 nan 0.000 0.461 96 Y N 1.107 121.397 120.300 -0.017 0.000 2.481 96 Y HA 0.197 4.755 4.550 0.014 0.000 0.258 96 Y C 0.287 176.185 175.900 -0.003 0.000 1.103 96 Y CA 0.327 58.419 58.100 -0.013 0.000 1.287 96 Y CB 0.680 39.127 38.460 -0.021 0.000 1.108 96 Y HN 0.243 nan 8.280 nan 0.000 0.529 97 K N 0.759 121.233 120.400 0.124 0.000 2.512 97 K HA 0.212 4.538 4.320 0.010 0.000 0.263 97 K C -1.012 175.611 176.600 0.038 0.000 0.966 97 K CA -1.168 55.161 56.287 0.070 0.000 0.851 97 K CB 1.442 33.983 32.500 0.069 0.000 1.395 97 K HN -0.057 nan 8.250 nan 0.000 0.440 98 N N 0.280 118.994 118.700 0.024 0.000 2.407 98 N HA -0.007 4.739 4.740 0.010 0.000 0.250 98 N C 0.686 176.203 175.510 0.013 0.000 1.236 98 N CA 1.155 54.212 53.050 0.012 0.000 0.879 98 N CB 0.720 39.212 38.487 0.009 0.000 1.088 98 N HN 0.824 nan 8.380 nan 0.000 0.450 99 G N 0.482 109.285 108.800 0.005 0.000 2.148 99 G HA2 -0.288 3.678 3.960 0.010 0.000 0.254 99 G HA3 -0.288 3.678 3.960 0.010 0.000 0.254 99 G C -0.229 174.677 174.900 0.009 0.000 0.981 99 G CA 0.352 45.454 45.100 0.004 0.000 0.670 99 G HN 0.760 nan 8.290 nan 0.000 0.528 100 E N 1.348 121.559 120.200 0.017 0.000 2.349 100 E HA 0.403 4.759 4.350 0.010 0.000 0.265 100 E C -1.967 174.638 176.600 0.009 0.000 1.064 100 E CA -1.597 54.820 56.400 0.029 0.000 0.886 100 E CB 1.209 30.948 29.700 0.066 0.000 1.036 100 E HN 0.244 nan 8.360 nan 0.000 0.413 101 P HA 0.127 nan 4.420 nan 0.000 0.274 101 P C -0.421 176.872 177.300 -0.012 0.000 1.231 101 P CA 0.024 63.115 63.100 -0.016 0.000 0.790 101 P CB 0.669 32.356 31.700 -0.021 0.000 0.951 102 I N 1.951 122.487 120.570 -0.058 0.000 2.257 102 I HA 0.033 4.209 4.170 0.010 0.000 0.290 102 I C 1.429 177.507 176.117 -0.066 0.000 1.137 102 I CA -0.075 61.185 61.300 -0.065 0.000 1.255 102 I CB -0.187 37.717 38.000 -0.160 0.000 1.485 102 I HN 0.263 nan 8.210 nan 0.000 0.534 103 S N 2.503 118.211 115.700 0.014 0.000 2.370 103 S HA -0.190 4.286 4.470 0.010 0.000 0.226 103 S C 2.180 176.770 174.600 -0.016 0.000 1.033 103 S CA 1.894 60.071 58.200 -0.037 0.000 1.011 103 S CB -0.129 63.092 63.200 0.035 0.000 0.852 103 S HN 0.821 nan 8.310 nan 0.000 0.457 104 S N 1.370 117.158 115.700 0.146 0.000 2.447 104 S HA -0.133 4.343 4.470 0.010 0.000 0.233 104 S C 1.870 176.590 174.600 0.199 0.000 1.006 104 S CA 0.982 59.343 58.200 0.268 0.000 0.957 104 S CB -0.389 63.090 63.200 0.464 0.000 0.773 104 S HN 0.592 nan 8.310 nan 0.000 0.507 105 Q N 0.890 120.615 119.800 -0.124 0.000 1.990 105 Q HA -0.022 4.324 4.340 0.010 0.000 0.200 105 Q C 2.195 178.081 176.000 -0.191 0.000 0.980 105 Q CA 1.617 57.136 55.803 -0.473 0.000 0.832 105 Q CB -0.282 27.860 28.738 -0.993 0.000 0.897 105 Q HN 0.687 nan 8.270 nan 0.000 0.427 106 I N 0.320 120.779 120.570 -0.185 0.000 2.315 106 I HA -0.257 3.919 4.170 0.010 0.000 0.248 106 I C 1.953 177.959 176.117 -0.184 0.000 1.117 106 I CA 0.749 61.953 61.300 -0.160 0.000 1.404 106 I CB 0.085 37.990 38.000 -0.158 0.000 1.071 106 I HN 0.309 nan 8.210 nan 0.000 0.419 107 L N -0.071 121.023 121.223 -0.216 0.000 2.056 107 L HA -0.203 4.143 4.340 0.010 0.000 0.207 107 L C 2.489 179.129 176.870 -0.384 0.000 1.078 107 L CA 1.793 56.393 54.840 -0.400 0.000 0.749 107 L CB -0.950 40.904 42.059 -0.342 0.000 0.901 107 L HN 0.212 nan 8.230 nan 0.000 0.433 108 T N -0.873 113.714 114.554 0.055 0.000 2.746 108 T HA -0.183 4.173 4.350 0.010 0.000 0.267 108 T C 1.705 176.488 174.700 0.138 0.000 1.039 108 T CA 1.262 63.540 62.100 0.297 0.000 1.142 108 T CB -0.173 69.010 68.868 0.525 0.000 0.866 108 T HN 0.373 nan 8.240 nan 0.000 0.444 109 E N 0.612 120.842 120.200 0.050 0.000 2.058 109 E HA -0.110 4.246 4.350 0.010 0.000 0.194 109 E C 2.152 178.739 176.600 -0.022 0.000 0.997 109 E CA 1.080 57.488 56.400 0.013 0.000 0.801 109 E CB -0.322 29.363 29.700 -0.026 0.000 0.746 109 E HN 0.478 nan 8.360 nan 0.000 0.450 110 I N 0.258 120.770 120.570 -0.098 0.000 2.142 110 I HA -0.293 3.883 4.170 0.010 0.000 0.240 110 I C 2.145 178.334 176.117 0.120 0.000 1.078 110 I CA 1.141 62.414 61.300 -0.045 0.000 1.343 110 I CB -0.324 37.561 38.000 -0.193 0.000 1.046 110 I HN 0.120 nan 8.210 nan 0.000 0.405 111 Y N 0.171 120.548 120.300 0.129 0.000 2.165 111 Y HA -0.247 4.307 4.550 0.008 0.000 0.286 111 Y C 3.014 178.958 175.900 0.073 0.000 1.155 111 Y CA 1.314 59.483 58.100 0.114 0.000 1.164 111 Y CB -1.333 37.173 38.460 0.076 0.000 0.978 111 Y HN 0.145 nan 8.280 nan 0.000 0.513 112 S N -0.767 115.037 115.700 0.175 0.000 2.399 112 S HA -0.163 4.313 4.470 0.010 0.000 0.231 112 S C 2.199 176.800 174.600 0.002 0.000 1.022 112 S CA 1.427 59.669 58.200 0.070 0.000 0.983 112 S CB -0.439 62.801 63.200 0.065 0.000 0.803 112 S HN 0.429 nan 8.310 nan 0.000 0.480 113 S N -0.240 115.422 115.700 -0.064 0.000 2.447 113 S HA 0.045 4.521 4.470 0.010 0.000 0.233 113 S C 0.532 174.868 174.600 -0.440 0.000 1.006 113 S CA 0.800 58.822 58.200 -0.297 0.000 0.957 113 S CB -0.260 62.654 63.200 -0.477 0.000 0.773 113 S HN 0.747 nan 8.310 nan 0.000 0.507 114 Y N 1.230 121.549 120.300 0.033 0.000 2.612 114 Y HA 0.361 4.917 4.550 0.010 0.000 0.250 114 Y C 0.829 176.734 175.900 0.009 0.000 1.175 114 Y CA -0.646 57.469 58.100 0.024 0.000 1.205 114 Y CB 0.281 38.765 38.460 0.041 0.000 1.201 114 Y HN 0.171 nan 8.280 nan 0.000 0.532 115 S N -1.856 113.900 115.700 0.094 0.000 2.685 115 S HA 0.400 4.876 4.470 0.010 0.000 0.282 115 S C 0.104 174.702 174.600 -0.003 0.000 1.159 115 S CA -0.895 57.326 58.200 0.035 0.000 0.833 115 S CB 1.599 64.814 63.200 0.024 0.000 1.151 115 S HN 0.098 nan 8.310 nan 0.000 0.485 116 N N 0.615 119.298 118.700 -0.029 0.000 2.356 116 N HA 0.196 4.941 4.740 0.010 0.000 0.178 116 N C 0.060 175.560 175.510 -0.016 0.000 1.075 116 N CA 0.782 53.814 53.050 -0.030 0.000 0.889 116 N CB 0.598 39.055 38.487 -0.050 0.000 0.999 116 N HN 0.870 nan 8.380 nan 0.000 0.464 117 S N -0.346 115.343 115.700 -0.018 0.000 2.567 117 S HA 0.639 5.115 4.470 0.010 0.000 0.270 117 S C -1.241 173.342 174.600 -0.029 0.000 1.152 117 S CA -0.901 57.308 58.200 0.015 0.000 0.835 117 S CB 1.456 64.706 63.200 0.084 0.000 1.115 117 S HN -0.003 nan 8.310 nan 0.000 0.459 118 I N 0.871 121.381 120.570 -0.100 0.000 2.730 118 I HA 0.859 5.035 4.170 0.010 0.000 0.298 118 I C -0.207 175.771 176.117 -0.231 0.000 1.089 118 I CA -1.035 60.077 61.300 -0.313 0.000 1.041 118 I CB 2.144 39.635 38.000 -0.848 0.000 1.235 118 I HN 1.065 nan 8.210 nan 0.000 0.423 119 A N 2.701 125.387 122.820 -0.222 0.000 2.587 119 A HA 0.908 5.234 4.320 0.010 0.000 0.293 119 A C -0.865 176.663 177.584 -0.094 0.000 1.087 119 A CA -0.570 51.347 52.037 -0.200 0.000 0.692 119 A CB 2.320 20.887 19.000 -0.721 0.000 1.291 119 A HN 0.634 nan 8.150 nan 0.000 0.407 120 T N -0.500 114.038 114.554 -0.028 0.000 2.821 120 T HA 0.553 4.909 4.350 0.010 0.000 0.306 120 T C -1.668 173.024 174.700 -0.013 0.000 1.313 120 T CA -0.255 61.863 62.100 0.031 0.000 1.012 120 T CB 1.418 70.346 68.868 0.100 0.000 1.298 120 T HN 0.996 nan 8.240 nan 0.000 0.502 121 V N 3.871 123.839 119.914 0.090 0.000 2.350 121 V HA 0.352 4.478 4.120 0.010 0.000 0.276 121 V C -0.287 175.924 176.094 0.196 0.000 1.028 121 V CA -0.406 61.944 62.300 0.084 0.000 0.860 121 V CB 1.088 32.983 31.823 0.120 0.000 0.990 121 V HN 1.086 nan 8.190 nan 0.000 0.453 122 D N 2.943 123.380 120.400 0.063 0.000 2.803 122 D HA -0.199 4.447 4.640 0.010 0.000 0.233 122 D C 0.086 176.535 176.300 0.248 0.000 1.182 122 D CA 0.636 54.726 54.000 0.150 0.000 0.726 122 D CB -0.173 40.708 40.800 0.136 0.000 0.987 122 D HN 0.573 nan 8.370 nan 0.000 0.412 123 I N 0.485 121.115 120.570 0.100 0.000 2.872 123 I HA -0.135 4.041 4.170 0.010 0.000 0.291 123 I C 1.043 177.228 176.117 0.114 0.000 1.216 123 I CA 0.112 61.462 61.300 0.083 0.000 1.424 123 I CB 0.472 38.407 38.000 -0.109 0.000 1.351 123 I HN 0.141 nan 8.210 nan 0.000 0.592 124 H N 7.188 126.309 119.070 0.085 0.000 3.004 124 H HA 0.146 4.711 4.556 0.015 0.000 0.267 124 H C -0.700 174.626 175.328 -0.002 0.000 1.165 124 H CA 0.150 56.244 56.048 0.076 0.000 1.450 124 H CB -0.123 29.717 29.762 0.130 0.000 1.488 124 H HN 0.571 nan 8.280 nan 0.000 0.478 125 D N 3.961 124.152 120.400 -0.348 0.000 5.989 125 D HA -0.173 4.473 4.640 0.010 0.000 0.236 125 D C 0.353 176.460 176.300 -0.321 0.000 1.693 125 D CA 0.503 54.268 54.000 -0.393 0.000 1.470 125 D CB 0.034 40.458 40.800 -0.628 0.000 0.653 125 D HN 0.871 nan 8.370 nan 0.000 0.358 126 E N 2.163 122.190 120.200 -0.289 0.000 2.472 126 E HA -0.206 4.150 4.350 0.010 0.000 0.200 126 E C 1.718 178.115 176.600 -0.339 0.000 1.046 126 E CA 0.702 56.923 56.400 -0.298 0.000 0.871 126 E CB 0.174 29.738 29.700 -0.227 0.000 0.806 126 E HN 0.293 nan 8.360 nan 0.000 0.533 127 K N 0.857 121.043 120.400 -0.357 0.000 2.127 127 K HA -0.165 4.160 4.320 0.010 0.000 0.208 127 K C 1.801 178.084 176.600 -0.529 0.000 1.047 127 K CA 1.764 57.822 56.287 -0.382 0.000 0.927 127 K CB -0.568 31.737 32.500 -0.325 0.000 0.716 127 K HN -0.058 nan 8.250 nan 0.000 0.450 128 T N 1.326 115.650 114.554 -0.383 0.000 2.881 128 T HA -0.045 4.311 4.350 0.010 0.000 0.270 128 T C 1.532 176.025 174.700 -0.344 0.000 1.068 128 T CA 1.249 63.203 62.100 -0.243 0.000 1.131 128 T CB -0.159 68.764 68.868 0.091 0.000 0.871 128 T HN 0.166 nan 8.240 nan 0.000 0.479 129 L N 1.620 122.518 121.223 -0.541 0.000 2.131 129 L HA -0.101 4.245 4.340 0.010 0.000 0.210 129 L C 2.740 179.492 176.870 -0.196 0.000 1.092 129 L CA 1.391 55.897 54.840 -0.557 0.000 0.759 129 L CB -0.811 40.934 42.059 -0.523 0.000 0.903 129 L HN 0.378 nan 8.230 nan 0.000 0.435 130 S N -1.545 113.979 115.700 -0.294 0.000 2.555 130 S HA -0.119 4.357 4.470 0.010 0.000 0.230 130 S C 1.549 176.107 174.600 -0.070 0.000 0.978 130 S CA 0.344 58.423 58.200 -0.201 0.000 0.934 130 S CB -0.405 62.632 63.200 -0.271 0.000 0.766 130 S HN 0.378 nan 8.310 nan 0.000 0.533 131 Y N 1.997 122.347 120.300 0.084 0.000 2.511 131 Y HA 0.436 4.992 4.550 0.009 0.000 0.279 131 Y C 1.405 177.383 175.900 0.129 0.000 1.157 131 Y CA -1.012 57.150 58.100 0.103 0.000 1.300 131 Y CB -0.565 37.971 38.460 0.126 0.000 1.052 131 Y HN 0.302 nan 8.280 nan 0.000 0.529 132 S N 0.158 116.035 115.700 0.296 0.000 2.525 132 S HA 0.199 4.675 4.470 0.010 0.000 0.278 132 S C 1.128 175.814 174.600 0.143 0.000 1.234 132 S CA -0.593 57.749 58.200 0.238 0.000 1.058 132 S CB 0.989 64.374 63.200 0.309 0.000 0.983 132 S HN 0.311 nan 8.310 nan 0.000 0.495 133 K N 1.974 122.432 120.400 0.095 0.000 2.155 133 K HA 0.014 4.340 4.320 0.010 0.000 0.203 133 K C 0.820 177.450 176.600 0.051 0.000 1.052 133 K CA 1.026 57.347 56.287 0.057 0.000 0.948 133 K CB -0.166 32.349 32.500 0.025 0.000 0.728 133 K HN 0.656 nan 8.250 nan 0.000 0.448 134 V N -0.211 119.735 119.914 0.053 0.000 2.973 134 V HA 0.250 4.376 4.120 0.010 0.000 0.314 134 V C -0.083 176.057 176.094 0.077 0.000 1.066 134 V CA -1.330 60.997 62.300 0.044 0.000 1.021 134 V CB 1.359 33.194 31.823 0.019 0.000 1.076 134 V HN 0.037 nan 8.190 nan 0.000 0.462 135 K N 2.068 122.514 120.400 0.077 0.000 2.472 135 K HA 0.118 4.444 4.320 0.010 0.000 0.280 135 K C -0.956 175.745 176.600 0.167 0.000 1.028 135 K CA 0.142 56.497 56.287 0.115 0.000 1.045 135 K CB -0.001 32.561 32.500 0.103 0.000 0.902 135 K HN 0.790 nan 8.250 nan 0.000 0.478 136 F N 4.209 124.161 119.950 0.003 0.000 2.366 136 F HA 0.242 4.774 4.527 0.008 0.000 0.366 136 F C -0.754 175.003 175.800 -0.072 0.000 1.096 136 F CA -0.924 57.050 58.000 -0.042 0.000 1.060 136 F CB 1.183 40.140 39.000 -0.070 0.000 1.282 136 F HN 0.470 nan 8.300 nan 0.000 0.450 137 S N 3.850 119.751 115.700 0.335 0.000 2.554 137 S HA 0.144 4.619 4.470 0.010 0.000 0.278 137 S C -0.866 173.705 174.600 -0.047 0.000 1.242 137 S CA -0.561 57.693 58.200 0.090 0.000 1.051 137 S CB 1.386 64.636 63.200 0.084 0.000 0.986 137 S HN 0.587 nan 8.310 nan 0.000 0.502 138 D N 2.674 122.973 120.400 -0.168 0.000 2.427 138 D HA 0.368 5.014 4.640 0.010 0.000 0.226 138 D C -0.440 175.576 176.300 -0.473 0.000 1.076 138 D CA -0.331 53.493 54.000 -0.294 0.000 0.849 138 D CB 0.249 40.876 40.800 -0.290 0.000 1.052 138 D HN 0.332 nan 8.370 nan 0.000 0.515 139 L N 3.196 124.174 121.223 -0.408 0.000 2.439 139 L HA 0.421 4.767 4.340 0.010 0.000 0.259 139 L C 0.402 176.957 176.870 -0.524 0.000 1.129 139 L CA -0.745 53.858 54.840 -0.396 0.000 0.803 139 L CB 0.939 42.865 42.059 -0.222 0.000 1.161 139 L HN 0.364 nan 8.230 nan 0.000 0.462 140 H N 0.315 119.370 119.070 -0.026 0.000 2.600 140 H HA 0.304 4.866 4.556 0.009 0.000 0.357 140 H C 0.021 175.329 175.328 -0.032 0.000 1.106 140 H CA -0.648 55.382 56.048 -0.029 0.000 1.193 140 H CB 2.190 31.933 29.762 -0.033 0.000 1.594 140 H HN 0.688 nan 8.280 nan 0.000 0.526 141 A N 2.638 125.508 122.820 0.084 0.000 2.251 141 A HA -0.063 4.262 4.320 0.010 0.000 0.209 141 A C 1.476 179.075 177.584 0.025 0.000 1.187 141 A CA 0.071 52.122 52.037 0.022 0.000 0.823 141 A CB -0.215 18.771 19.000 -0.023 0.000 0.846 141 A HN 0.572 nan 8.150 nan 0.000 0.486 142 N N 1.564 120.287 118.700 0.039 0.000 2.060 142 N HA -0.180 4.566 4.740 0.010 0.000 0.195 142 N C 0.895 176.414 175.510 0.014 0.000 1.028 142 N CA 1.919 54.974 53.050 0.008 0.000 0.861 142 N CB -0.346 38.125 38.487 -0.028 0.000 1.029 142 N HN 0.443 nan 8.380 nan 0.000 0.428 143 D N 0.203 120.610 120.400 0.012 0.000 2.144 143 D HA 0.001 4.647 4.640 0.010 0.000 0.200 143 D C 1.807 178.113 176.300 0.009 0.000 0.978 143 D CA 1.088 55.090 54.000 0.004 0.000 0.833 143 D CB -0.381 40.414 40.800 -0.008 0.000 0.961 143 D HN 0.280 nan 8.370 nan 0.000 0.470 144 A N 0.664 123.486 122.820 0.003 0.000 1.898 144 A HA -0.118 4.208 4.320 0.010 0.000 0.216 144 A C 2.340 179.960 177.584 0.061 0.000 1.181 144 A CA 0.819 52.862 52.037 0.009 0.000 0.620 144 A CB -0.659 18.334 19.000 -0.011 0.000 0.819 144 A HN 0.188 nan 8.150 nan 0.000 0.442 145 I N -0.491 120.125 120.570 0.076 0.000 2.226 145 I HA -0.204 3.972 4.170 0.010 0.000 0.245 145 I C 2.322 178.578 176.117 0.233 0.000 1.100 145 I CA 1.020 62.419 61.300 0.164 0.000 1.374 145 I CB -0.340 37.740 38.000 0.133 0.000 1.057 145 I HN 0.144 nan 8.210 nan 0.000 0.413 146 V N 0.684 120.675 119.914 0.129 0.000 2.343 146 V HA -0.283 3.843 4.120 0.010 0.000 0.247 146 V C 2.609 178.759 176.094 0.094 0.000 1.051 146 V CA 1.811 64.176 62.300 0.108 0.000 1.036 146 V CB -0.731 31.120 31.823 0.045 0.000 0.654 146 V HN 0.362 nan 8.190 nan 0.000 0.451 147 R N -1.442 119.096 120.500 0.064 0.000 2.091 147 R HA -0.217 4.129 4.340 0.010 0.000 0.238 147 R C 2.321 178.626 176.300 0.009 0.000 1.136 147 R CA 2.170 58.287 56.100 0.028 0.000 0.959 147 R CB -0.401 29.911 30.300 0.019 0.000 0.856 147 R HN 0.651 nan 8.270 nan 0.000 0.437 148 Y N -0.574 119.667 120.300 -0.097 0.000 2.200 148 Y HA -0.230 4.327 4.550 0.011 0.000 0.290 148 Y C 1.330 177.026 175.900 -0.339 0.000 1.137 148 Y CA 1.593 59.541 58.100 -0.253 0.000 1.163 148 Y CB -0.086 38.153 38.460 -0.369 0.000 0.988 148 Y HN 0.046 nan 8.280 nan 0.000 0.518 149 Y N 0.129 120.439 120.300 0.016 0.000 2.529 149 Y HA 0.046 4.601 4.550 0.009 0.000 0.290 149 Y C 2.022 177.847 175.900 -0.124 0.000 1.177 149 Y CA 0.426 58.477 58.100 -0.082 0.000 1.305 149 Y CB -0.177 38.273 38.460 -0.017 0.000 1.047 149 Y HN 0.013 nan 8.280 nan 0.000 0.522 150 K N 0.123 120.520 120.400 -0.006 0.000 2.281 150 K HA -0.122 4.204 4.320 0.010 0.000 0.203 150 K C 0.594 177.149 176.600 -0.075 0.000 1.046 150 K CA 0.971 57.241 56.287 -0.028 0.000 0.938 150 K CB -0.012 32.469 32.500 -0.032 0.000 0.737 150 K HN 0.258 nan 8.250 nan 0.000 0.458 151 N N 0.550 119.156 118.700 -0.158 0.000 2.321 151 N HA 0.070 4.816 4.740 0.010 0.000 0.242 151 N C -1.189 174.209 175.510 -0.187 0.000 1.141 151 N CA 0.154 53.100 53.050 -0.173 0.000 0.864 151 N CB 1.062 39.417 38.487 -0.220 0.000 1.100 151 N HN -0.147 nan 8.380 nan 0.000 0.510 152 V N 0.231 120.063 119.914 -0.136 0.000 2.735 152 V HA 0.184 4.310 4.120 0.010 0.000 0.310 152 V C -0.266 175.817 176.094 -0.019 0.000 1.061 152 V CA -1.071 61.163 62.300 -0.111 0.000 0.913 152 V CB 2.734 34.453 31.823 -0.173 0.000 1.005 152 V HN -0.043 nan 8.190 nan 0.000 0.428 153 D N 2.983 123.405 120.400 0.036 0.000 2.344 153 D HA 0.367 5.012 4.640 0.010 0.000 0.253 153 D C -0.714 175.670 176.300 0.140 0.000 1.255 153 D CA 0.461 54.510 54.000 0.083 0.000 0.894 153 D CB 0.874 41.738 40.800 0.107 0.000 1.067 153 D HN 0.254 nan 8.370 nan 0.000 0.492 154 V N 4.618 124.585 119.914 0.088 0.000 2.588 154 V HA 0.225 4.351 4.120 0.010 0.000 0.304 154 V C 0.576 176.696 176.094 0.043 0.000 1.042 154 V CA -0.713 61.648 62.300 0.102 0.000 0.877 154 V CB 2.124 33.973 31.823 0.042 0.000 0.996 154 V HN 0.451 nan 8.190 nan 0.000 0.425 155 D N 1.819 122.253 120.400 0.057 0.000 2.338 155 D HA 0.118 4.764 4.640 0.010 0.000 0.224 155 D C -0.471 175.660 176.300 -0.283 0.000 0.967 155 D CA 1.477 55.419 54.000 -0.097 0.000 0.896 155 D CB 0.570 41.364 40.800 -0.009 0.000 1.028 155 D HN 0.514 nan 8.370 nan 0.000 0.493 156 Y N -0.193 120.176 120.300 0.114 0.000 2.492 156 Y HA 0.357 4.913 4.550 0.010 0.000 0.346 156 Y C -0.291 175.623 175.900 0.024 0.000 0.997 156 Y CA -0.999 57.175 58.100 0.123 0.000 1.025 156 Y CB 2.095 40.720 38.460 0.275 0.000 1.263 156 Y HN -0.400 nan 8.280 nan 0.000 0.454 157 V N 3.775 123.783 119.914 0.157 0.000 2.481 157 V HA 0.621 4.747 4.120 0.010 0.000 0.286 157 V C -0.551 175.482 176.094 -0.101 0.000 1.042 157 V CA -0.764 61.539 62.300 0.005 0.000 0.928 157 V CB 1.372 33.185 31.823 -0.017 0.000 0.986 157 V HN 0.520 nan 8.190 nan 0.000 0.462 158 V N 2.961 122.741 119.914 -0.223 0.000 2.638 158 V HA 0.464 4.590 4.120 0.010 0.000 0.306 158 V C -0.044 175.930 176.094 -0.200 0.000 1.052 158 V CA -0.451 61.592 62.300 -0.430 0.000 0.885 158 V CB 2.095 33.541 31.823 -0.628 0.000 0.999 158 V HN 0.863 nan 8.190 nan 0.000 0.424 159 S N 4.725 120.363 115.700 -0.103 0.000 2.525 159 S HA 0.468 4.944 4.470 0.010 0.000 0.278 159 S C -1.677 172.938 174.600 0.025 0.000 1.234 159 S CA -1.467 56.724 58.200 -0.014 0.000 1.058 159 S CB 1.649 64.868 63.200 0.032 0.000 0.983 159 S HN 0.600 nan 8.310 nan 0.000 0.495 160 P HA 0.079 nan 4.420 nan 0.000 0.226 160 P C -0.601 176.749 177.300 0.083 0.000 1.153 160 P CA 0.903 64.026 63.100 0.039 0.000 0.777 160 P CB -0.075 31.637 31.700 0.019 0.000 0.794 161 D N -2.926 117.530 120.400 0.093 0.000 2.692 161 D HA 0.222 4.868 4.640 0.010 0.000 0.303 161 D C -1.426 174.888 176.300 0.023 0.000 1.278 161 D CA -0.949 53.114 54.000 0.105 0.000 0.852 161 D CB -0.224 40.609 40.800 0.055 0.000 1.375 161 D HN -0.247 nan 8.370 nan 0.000 0.453 162 D N -1.258 119.099 120.400 -0.072 0.000 2.365 162 D HA 0.507 5.153 4.640 0.010 0.000 0.237 162 D C 0.957 177.125 176.300 -0.220 0.000 1.190 162 D CA -0.198 53.563 54.000 -0.399 0.000 0.867 162 D CB 0.870 41.414 40.800 -0.426 0.000 1.050 162 D HN 0.812 nan 8.370 nan 0.000 0.491 163 G N 1.396 110.059 108.800 -0.228 0.000 3.819 163 G HA2 -0.038 3.928 3.960 0.010 0.000 0.210 163 G HA3 -0.038 3.928 3.960 0.010 0.000 0.210 163 G C 0.971 175.797 174.900 -0.123 0.000 1.018 163 G CA -0.175 44.843 45.100 -0.137 0.000 0.882 163 G HN 0.714 nan 8.290 nan 0.000 0.377 164 G N 1.049 109.788 108.800 -0.102 0.000 3.379 164 G HA2 0.435 4.401 3.960 0.010 0.000 0.253 164 G HA3 0.435 4.401 3.960 0.010 0.000 0.253 164 G C 1.391 176.228 174.900 -0.105 0.000 1.262 164 G CA 0.345 45.396 45.100 -0.082 0.000 0.959 164 G HN 0.418 nan 8.290 nan 0.000 0.524 165 L N 0.151 121.287 121.223 -0.145 0.000 2.027 165 L HA -0.063 4.283 4.340 0.010 0.000 0.206 165 L C 3.237 180.028 176.870 -0.131 0.000 1.074 165 L CA 1.292 56.050 54.840 -0.136 0.000 0.745 165 L CB -0.606 41.340 42.059 -0.189 0.000 0.898 165 L HN 0.323 nan 8.230 nan 0.000 0.433 166 A N 0.359 123.099 122.820 -0.132 0.000 1.908 166 A HA -0.263 4.063 4.320 0.010 0.000 0.218 166 A C 2.472 179.958 177.584 -0.163 0.000 1.181 166 A CA 1.949 53.902 52.037 -0.139 0.000 0.627 166 A CB -0.646 18.273 19.000 -0.135 0.000 0.818 166 A HN 0.352 nan 8.150 nan 0.000 0.445 167 R N -0.505 119.904 120.500 -0.151 0.000 2.073 167 R HA -0.105 4.240 4.340 0.010 0.000 0.234 167 R C 1.944 178.155 176.300 -0.149 0.000 1.134 167 R CA 1.901 57.914 56.100 -0.144 0.000 0.952 167 R CB -0.473 29.766 30.300 -0.102 0.000 0.850 167 R HN 0.286 nan 8.270 nan 0.000 0.433 168 V N 1.109 120.930 119.914 -0.154 0.000 2.407 168 V HA -0.210 3.916 4.120 0.010 0.000 0.248 168 V C 2.448 178.343 176.094 -0.332 0.000 1.055 168 V CA 1.829 64.020 62.300 -0.182 0.000 1.049 168 V CB -0.525 31.223 31.823 -0.125 0.000 0.662 168 V HN 0.569 nan 8.190 nan 0.000 0.455 169 A N -0.014 122.554 122.820 -0.420 0.000 1.898 169 A HA -0.282 4.044 4.320 0.010 0.000 0.216 169 A C 2.046 179.464 177.584 -0.277 0.000 1.181 169 A CA 2.161 53.863 52.037 -0.558 0.000 0.620 169 A CB -0.633 18.161 19.000 -0.344 0.000 0.819 169 A HN 0.600 nan 8.150 nan 0.000 0.442 170 D N -0.269 120.015 120.400 -0.193 0.000 2.097 170 D HA -0.107 4.538 4.640 0.010 0.000 0.197 170 D C 1.742 177.981 176.300 -0.102 0.000 0.984 170 D CA 1.415 55.337 54.000 -0.130 0.000 0.826 170 D CB -0.212 40.506 40.800 -0.137 0.000 0.973 170 D HN 0.450 nan 8.370 nan 0.000 0.460 171 I N 0.446 120.952 120.570 -0.107 0.000 2.163 171 I HA -0.296 3.880 4.170 0.010 0.000 0.243 171 I C 2.544 178.627 176.117 -0.057 0.000 1.085 171 I CA 1.477 62.735 61.300 -0.070 0.000 1.347 171 I CB -0.445 37.511 38.000 -0.072 0.000 1.044 171 I HN 0.138 nan 8.210 nan 0.000 0.408 172 S N 1.240 116.893 115.700 -0.078 0.000 2.368 172 S HA -0.159 4.317 4.470 0.010 0.000 0.225 172 S C 2.255 176.857 174.600 0.003 0.000 1.030 172 S CA 0.868 59.055 58.200 -0.021 0.000 0.999 172 S CB -0.681 62.538 63.200 0.031 0.000 0.844 172 S HN 0.406 nan 8.310 nan 0.000 0.459 173 A N 2.521 125.330 122.820 -0.018 0.000 1.883 173 A HA -0.111 4.215 4.320 0.010 0.000 0.217 173 A C 2.270 179.852 177.584 -0.004 0.000 1.186 173 A CA 1.804 53.841 52.037 0.001 0.000 0.624 173 A CB -0.727 18.264 19.000 -0.014 0.000 0.822 173 A HN 0.626 nan 8.150 nan 0.000 0.444 174 K N -0.647 119.744 120.400 -0.015 0.000 2.283 174 K HA 0.065 4.390 4.320 0.010 0.000 0.202 174 K C 1.422 178.022 176.600 -0.000 0.000 1.048 174 K CA 0.934 57.216 56.287 -0.008 0.000 0.948 174 K CB -0.223 32.270 32.500 -0.012 0.000 0.742 174 K HN 0.465 nan 8.250 nan 0.000 0.458 175 L N -0.443 120.781 121.223 0.002 0.000 2.567 175 L HA 0.123 4.469 4.340 0.010 0.000 0.225 175 L C 0.891 177.762 176.870 0.003 0.000 1.119 175 L CA 0.137 54.981 54.840 0.007 0.000 0.871 175 L CB 0.120 42.185 42.059 0.009 0.000 1.036 175 L HN 0.354 nan 8.230 nan 0.000 0.459 176 G N 0.777 109.580 108.800 0.005 0.000 2.246 176 G HA2 -0.228 3.738 3.960 0.010 0.000 0.273 176 G HA3 -0.228 3.738 3.960 0.010 0.000 0.273 176 G C 0.019 174.919 174.900 0.000 0.000 1.055 176 G CA 0.105 45.208 45.100 0.005 0.000 0.851 176 G HN 0.176 nan 8.290 nan 0.000 0.500 177 K N -0.284 120.123 120.400 0.012 0.000 2.281 177 K HA 0.528 4.854 4.320 0.010 0.000 0.242 177 K C 0.640 177.274 176.600 0.057 0.000 0.971 177 K CA -0.833 55.453 56.287 -0.002 0.000 0.834 177 K CB 1.583 34.077 32.500 -0.010 0.000 1.181 177 K HN 0.254 nan 8.250 nan 0.000 0.435 178 K N 1.521 121.927 120.400 0.010 0.000 2.120 178 K HA 0.163 4.489 4.320 0.010 0.000 0.245 178 K C 0.214 177.009 176.600 0.326 0.000 1.024 178 K CA -0.318 56.045 56.287 0.127 0.000 0.906 178 K CB 0.445 32.992 32.500 0.078 0.000 1.051 178 K HN 0.716 nan 8.250 nan 0.000 0.491 179 H N -0.763 118.489 119.070 0.304 0.000 3.008 179 H HA 0.514 5.075 4.556 0.010 0.000 0.354 179 H C -1.174 174.356 175.328 0.338 0.000 1.252 179 H CA -1.023 55.186 56.048 0.268 0.000 1.117 179 H CB 1.194 31.022 29.762 0.110 0.000 1.857 179 H HN 0.591 nan 8.280 nan 0.000 0.547 180 F N 0.215 120.268 119.950 0.173 0.000 2.745 180 F HA 0.717 5.250 4.527 0.010 0.000 0.316 180 F C -1.967 173.938 175.800 0.175 0.000 1.155 180 F CA -1.417 56.605 58.000 0.037 0.000 0.937 180 F CB 1.485 40.380 39.000 -0.175 0.000 1.361 180 F HN 0.523 nan 8.300 nan 0.000 0.472 181 F N 0.112 120.185 119.950 0.206 0.000 2.611 181 F HA 0.874 5.406 4.527 0.009 0.000 0.324 181 F C -1.637 174.276 175.800 0.188 0.000 1.061 181 F CA -1.810 56.237 58.000 0.079 0.000 0.954 181 F CB 1.509 40.545 39.000 0.061 0.000 1.301 181 F HN 0.466 nan 8.300 nan 0.000 0.482 182 I N 1.620 122.371 120.570 0.303 0.000 2.362 182 I HA 0.265 4.440 4.170 0.010 0.000 0.289 182 I C -0.645 175.636 176.117 0.273 0.000 0.994 182 I CA -0.561 60.853 61.300 0.191 0.000 1.158 182 I CB 1.745 39.836 38.000 0.151 0.000 1.315 182 I HN 0.736 nan 8.210 nan 0.000 0.451 183 E N 7.956 128.265 120.200 0.182 0.000 2.115 183 E HA 0.220 4.576 4.350 0.010 0.000 0.282 183 E C -0.853 175.810 176.600 0.105 0.000 0.987 183 E CA -0.647 55.873 56.400 0.199 0.000 0.797 183 E CB 1.042 30.861 29.700 0.200 0.000 1.086 183 E HN 0.418 nan 8.360 nan 0.000 0.397 184 K N 4.776 125.233 120.400 0.095 0.000 2.323 184 K HA 0.306 4.632 4.320 0.010 0.000 0.259 184 K C -1.104 175.528 176.600 0.052 0.000 0.947 184 K CA -0.743 55.581 56.287 0.060 0.000 0.819 184 K CB 0.833 33.364 32.500 0.052 0.000 1.109 184 K HN 0.264 nan 8.250 nan 0.000 0.429 185 K N 3.215 123.639 120.400 0.040 0.000 2.435 185 K HA 0.354 4.680 4.320 0.010 0.000 0.251 185 K C -0.883 175.731 176.600 0.024 0.000 0.954 185 K CA -0.870 55.438 56.287 0.034 0.000 0.820 185 K CB 2.158 34.679 32.500 0.035 0.000 1.292 185 K HN 0.599 nan 8.250 nan 0.000 0.436 186 R N 1.617 122.129 120.500 0.021 0.000 2.312 186 R HA 0.502 4.848 4.340 0.010 0.000 0.311 186 R C -0.494 175.815 176.300 0.014 0.000 1.004 186 R CA -0.352 55.757 56.100 0.015 0.000 0.902 186 R CB 0.571 30.878 30.300 0.013 0.000 1.073 186 R HN 0.534 nan 8.270 nan 0.000 0.457 187 I N 4.515 125.092 120.570 0.012 0.000 2.466 187 I HA 0.140 4.316 4.170 0.010 0.000 0.279 187 I C -0.836 175.286 176.117 0.008 0.000 1.033 187 I CA -0.495 60.811 61.300 0.011 0.000 1.123 187 I CB 1.736 39.742 38.000 0.010 0.000 1.237 187 I HN 0.721 nan 8.210 nan 0.000 0.460 188 D N 5.298 125.702 120.400 0.008 0.000 2.746 188 D HA -0.188 4.458 4.640 0.010 0.000 0.241 188 D C 0.283 176.587 176.300 0.006 0.000 1.140 188 D CA 1.147 55.151 54.000 0.007 0.000 0.707 188 D CB -0.617 40.187 40.800 0.006 0.000 1.034 188 D HN 0.786 nan 8.370 nan 0.000 0.423 189 D N -2.477 117.927 120.400 0.006 0.000 2.554 189 D HA -0.248 4.397 4.640 0.010 0.000 0.178 189 D C 0.510 176.813 176.300 0.005 0.000 1.054 189 D CA 1.563 55.566 54.000 0.006 0.000 1.052 189 D CB -0.722 40.081 40.800 0.005 0.000 1.112 189 D HN 0.554 nan 8.370 nan 0.000 0.448 190 R N 0.502 121.005 120.500 0.005 0.000 2.486 190 R HA 0.606 4.951 4.340 0.010 0.000 0.286 190 R C -0.056 176.248 176.300 0.007 0.000 0.999 190 R CA -0.339 55.764 56.100 0.005 0.000 0.993 190 R CB 1.107 31.409 30.300 0.004 0.000 1.084 190 R HN -0.124 nan 8.270 nan 0.000 0.487 191 T N 1.738 116.295 114.554 0.006 0.000 2.799 191 T HA 0.331 4.687 4.350 0.010 0.000 0.286 191 T C -0.224 174.481 174.700 0.008 0.000 0.973 191 T CA -0.521 61.585 62.100 0.009 0.000 1.035 191 T CB 1.421 70.295 68.868 0.009 0.000 0.932 191 T HN 0.157 nan 8.240 nan 0.000 0.469 192 V N 3.870 123.790 119.914 0.011 0.000 2.555 192 V HA 0.487 4.613 4.120 0.010 0.000 0.302 192 V C -0.229 175.873 176.094 0.013 0.000 1.038 192 V CA -0.819 61.486 62.300 0.008 0.000 0.887 192 V CB 1.854 33.682 31.823 0.008 0.000 0.991 192 V HN 0.868 nan 8.190 nan 0.000 0.434 193 E N 5.051 125.255 120.200 0.006 0.000 2.293 193 E HA 0.653 5.009 4.350 0.010 0.000 0.270 193 E C -1.441 175.153 176.600 -0.010 0.000 0.879 193 E CA -0.909 55.497 56.400 0.010 0.000 0.756 193 E CB 2.658 32.367 29.700 0.015 0.000 1.208 193 E HN 0.408 nan 8.360 nan 0.000 0.428 194 M N 1.944 121.536 119.600 -0.013 0.000 2.327 194 M HA 0.365 4.851 4.480 0.010 0.000 0.298 194 M C -0.720 175.521 176.300 -0.098 0.000 1.065 194 M CA -0.681 54.585 55.300 -0.057 0.000 0.916 194 M CB 2.048 34.617 32.600 -0.051 0.000 1.630 194 M HN 0.267 nan 8.290 nan 0.000 0.442 195 K N 1.974 122.283 120.400 -0.152 0.000 2.234 195 K HA 0.631 4.957 4.320 0.010 0.000 0.282 195 K C -0.826 175.579 176.600 -0.325 0.000 1.039 195 K CA -0.489 55.667 56.287 -0.218 0.000 0.928 195 K CB 1.506 33.783 32.500 -0.372 0.000 1.039 195 K HN 0.415 nan 8.250 nan 0.000 0.470 196 V N 5.600 125.235 119.914 -0.465 0.000 2.447 196 V HA 0.238 4.363 4.120 0.010 0.000 0.292 196 V C -2.022 173.856 176.094 -0.361 0.000 1.021 196 V CA -1.944 60.030 62.300 -0.543 0.000 0.850 196 V CB 1.297 32.531 31.823 -0.982 0.000 1.005 196 V HN 0.750 nan 8.190 nan 0.000 0.426 197 P HA 0.110 nan 4.420 nan 0.000 0.274 197 P C -0.332 176.788 177.300 -0.300 0.000 1.260 197 P CA -0.433 62.545 63.100 -0.202 0.000 0.793 197 P CB 0.809 32.429 31.700 -0.134 0.000 1.048 198 N N 0.269 118.813 118.700 -0.260 0.000 3.178 198 N HA 0.097 4.843 4.740 0.010 0.000 0.300 198 N C -0.650 174.644 175.510 -0.360 0.000 1.242 198 N CA -0.055 52.814 53.050 -0.301 0.000 1.192 198 N CB -1.172 37.195 38.487 -0.200 0.000 1.463 198 N HN 0.027 nan 8.380 nan 0.000 0.539 199 V N 1.408 120.970 119.914 -0.588 0.000 2.655 199 V HA -0.033 4.093 4.120 0.010 0.000 0.300 199 V C 0.580 176.350 176.094 -0.540 0.000 1.044 199 V CA -0.405 61.509 62.300 -0.643 0.000 1.095 199 V CB 0.903 32.005 31.823 -1.201 0.000 0.952 199 V HN 0.459 nan 8.190 nan 0.000 0.485 200 D N 3.574 123.786 120.400 -0.313 0.000 2.336 200 D HA 0.142 4.788 4.640 0.010 0.000 0.249 200 D C 0.687 176.885 176.300 -0.171 0.000 1.213 200 D CA -0.193 53.688 54.000 -0.200 0.000 0.870 200 D CB 1.415 42.160 40.800 -0.091 0.000 1.076 200 D HN 0.352 nan 8.370 nan 0.000 0.483 201 V N 1.814 121.623 119.914 -0.175 0.000 3.647 201 V HA 0.204 4.330 4.120 0.010 0.000 0.279 201 V C 0.764 176.864 176.094 0.010 0.000 1.314 201 V CA -0.679 61.581 62.300 -0.067 0.000 1.125 201 V CB -0.943 30.847 31.823 -0.056 0.000 0.907 201 V HN 0.353 nan 8.190 nan 0.000 0.434 202 N N 2.697 121.391 118.700 -0.009 0.000 2.414 202 N HA 0.274 5.020 4.740 0.010 0.000 0.268 202 N C 1.372 176.902 175.510 0.033 0.000 1.286 202 N CA 1.542 54.596 53.050 0.007 0.000 0.896 202 N CB 0.299 38.783 38.487 -0.006 0.000 1.093 202 N HN 0.772 nan 8.380 nan 0.000 0.480 203 G N 2.125 110.947 108.800 0.036 0.000 2.148 203 G HA2 -0.244 3.722 3.960 0.010 0.000 0.254 203 G HA3 -0.244 3.722 3.960 0.010 0.000 0.254 203 G C -0.141 174.802 174.900 0.072 0.000 0.981 203 G CA 0.241 45.368 45.100 0.045 0.000 0.670 203 G HN 0.575 nan 8.290 nan 0.000 0.528 204 K N 0.303 120.763 120.400 0.100 0.000 2.118 204 K HA 0.517 4.842 4.320 0.010 0.000 0.254 204 K C 0.326 177.018 176.600 0.154 0.000 0.961 204 K CA -0.591 55.791 56.287 0.158 0.000 0.876 204 K CB 1.350 34.013 32.500 0.271 0.000 1.077 204 K HN 0.280 nan 8.250 nan 0.000 0.440 205 K N 2.555 123.059 120.400 0.172 0.000 2.211 205 K HA 0.432 4.758 4.320 0.010 0.000 0.275 205 K C -0.308 176.435 176.600 0.237 0.000 1.024 205 K CA -0.422 55.972 56.287 0.179 0.000 0.887 205 K CB 0.775 33.401 32.500 0.211 0.000 1.084 205 K HN 0.322 nan 8.250 nan 0.000 0.463 206 L N 3.855 125.203 121.223 0.209 0.000 2.365 206 L HA 0.450 4.795 4.340 0.010 0.000 0.273 206 L C -0.876 176.114 176.870 0.200 0.000 1.000 206 L CA -1.269 53.694 54.840 0.204 0.000 0.819 206 L CB 1.421 43.575 42.059 0.159 0.000 1.284 206 L HN 0.388 nan 8.230 nan 0.000 0.418 207 L N 4.849 126.140 121.223 0.112 0.000 2.276 207 L HA 0.548 4.894 4.340 0.010 0.000 0.286 207 L C -0.592 176.240 176.870 -0.063 0.000 1.024 207 L CA 0.087 54.931 54.840 0.007 0.000 0.826 207 L CB 0.784 42.694 42.059 -0.248 0.000 1.211 207 L HN 0.384 nan 8.230 nan 0.000 0.422 208 I N 5.700 126.252 120.570 -0.030 0.000 2.365 208 I HA 0.438 4.614 4.170 0.010 0.000 0.291 208 I C -0.599 175.486 176.117 -0.053 0.000 1.004 208 I CA -0.716 60.549 61.300 -0.058 0.000 1.311 208 I CB 1.553 39.534 38.000 -0.031 0.000 1.401 208 I HN 0.302 nan 8.210 nan 0.000 0.491 209 V N 5.122 124.996 119.914 -0.067 0.000 2.588 209 V HA 0.481 4.607 4.120 0.010 0.000 0.304 209 V C -0.639 175.431 176.094 -0.041 0.000 1.042 209 V CA -0.522 61.746 62.300 -0.054 0.000 0.877 209 V CB 2.095 33.873 31.823 -0.074 0.000 0.996 209 V HN 0.659 nan 8.190 nan 0.000 0.425 210 D N 1.298 121.680 120.400 -0.031 0.000 2.566 210 D HA 0.345 4.991 4.640 0.010 0.000 0.254 210 D C 0.258 176.547 176.300 -0.017 0.000 1.090 210 D CA -0.310 53.679 54.000 -0.018 0.000 1.034 210 D CB 2.531 43.322 40.800 -0.015 0.000 1.434 210 D HN 0.603 nan 8.370 nan 0.000 0.509 211 D N -0.029 120.387 120.400 0.026 0.000 2.149 211 D HA 0.023 4.669 4.640 0.010 0.000 0.206 211 D C 0.669 176.999 176.300 0.050 0.000 0.967 211 D CA 0.914 54.948 54.000 0.057 0.000 0.848 211 D CB 0.449 41.350 40.800 0.168 0.000 0.998 211 D HN 0.361 nan 8.370 nan 0.000 0.474 212 I N 0.350 120.943 120.570 0.039 0.000 2.545 212 I HA 0.349 4.525 4.170 0.010 0.000 0.292 212 I C -0.619 175.416 176.117 -0.137 0.000 1.040 212 I CA -0.960 60.310 61.300 -0.049 0.000 1.068 212 I CB 2.901 40.882 38.000 -0.032 0.000 1.251 212 I HN -0.189 nan 8.210 nan 0.000 0.424 213 I N 4.482 124.893 120.570 -0.266 0.000 2.354 213 I HA 0.244 4.420 4.170 0.010 0.000 0.286 213 I C 0.583 176.497 176.117 -0.338 0.000 1.007 213 I CA 0.209 61.333 61.300 -0.294 0.000 1.167 213 I CB 1.834 39.590 38.000 -0.406 0.000 1.320 213 I HN 0.650 nan 8.210 nan 0.000 0.458 214 S N 3.112 118.696 115.700 -0.193 0.000 2.755 214 S HA -0.025 4.451 4.470 0.010 0.000 0.165 214 S C 1.862 176.425 174.600 -0.061 0.000 0.723 214 S CA 1.082 59.196 58.200 -0.144 0.000 0.867 214 S CB -0.002 63.132 63.200 -0.111 0.000 0.740 214 S HN 0.743 nan 8.310 nan 0.000 0.568 215 T N -1.601 112.933 114.554 -0.033 0.000 3.055 215 T HA 0.296 4.652 4.350 0.010 0.000 0.265 215 T C 1.560 176.269 174.700 0.016 0.000 1.111 215 T CA 1.320 63.422 62.100 0.002 0.000 1.118 215 T CB -0.374 68.492 68.868 -0.003 0.000 0.909 215 T HN 1.256 nan 8.240 nan 0.000 0.501 216 G N 0.453 109.251 108.800 -0.003 0.000 2.184 216 G HA2 -0.252 3.714 3.960 0.010 0.000 0.264 216 G HA3 -0.252 3.714 3.960 0.010 0.000 0.264 216 G C 1.208 176.110 174.900 0.004 0.000 0.975 216 G CA 0.237 45.343 45.100 0.009 0.000 0.642 216 G HN 0.938 nan 8.290 nan 0.000 0.536 217 G N -0.023 108.777 108.800 -0.000 0.000 2.553 217 G HA2 -0.161 3.805 3.960 0.010 0.000 0.218 217 G HA3 -0.161 3.805 3.960 0.010 0.000 0.218 217 G C 1.713 176.614 174.900 0.001 0.000 1.195 217 G CA 2.416 47.516 45.100 0.001 0.000 0.779 217 G HN 0.697 nan 8.290 nan 0.000 0.577 218 T N 1.452 116.005 114.554 -0.001 0.000 2.607 218 T HA -0.103 4.253 4.350 0.010 0.000 0.267 218 T C 2.346 177.050 174.700 0.006 0.000 1.049 218 T CA 1.176 63.279 62.100 0.005 0.000 1.162 218 T CB -0.183 68.687 68.868 0.003 0.000 0.863 218 T HN 0.121 nan 8.240 nan 0.000 0.424 219 I N 1.270 121.840 120.570 -0.000 0.000 2.286 219 I HA -0.162 4.014 4.170 0.010 0.000 0.248 219 I C 2.894 179.011 176.117 0.000 0.000 1.115 219 I CA 1.252 62.551 61.300 -0.001 0.000 1.392 219 I CB -1.107 36.888 38.000 -0.007 0.000 1.065 219 I HN 0.218 nan 8.210 nan 0.000 0.418 220 A N 0.669 123.489 122.820 0.000 0.000 1.930 220 A HA -0.239 4.086 4.320 0.010 0.000 0.217 220 A C 2.307 179.892 177.584 0.002 0.000 1.175 220 A CA 1.758 53.794 52.037 -0.002 0.000 0.627 220 A CB -0.383 18.617 19.000 -0.001 0.000 0.815 220 A HN 0.233 nan 8.150 nan 0.000 0.443 221 K N 0.317 120.721 120.400 0.006 0.000 2.025 221 K HA -0.033 4.293 4.320 0.010 0.000 0.207 221 K C 2.234 178.843 176.600 0.015 0.000 1.049 221 K CA 1.977 58.270 56.287 0.010 0.000 0.933 221 K CB -0.590 31.918 32.500 0.012 0.000 0.714 221 K HN 0.331 nan 8.250 nan 0.000 0.438 222 S N 0.130 115.841 115.700 0.019 0.000 2.356 222 S HA -0.116 4.360 4.470 0.010 0.000 0.223 222 S C 1.988 176.603 174.600 0.024 0.000 1.032 222 S CA 1.544 59.761 58.200 0.028 0.000 1.005 222 S CB -0.421 62.797 63.200 0.031 0.000 0.867 222 S HN 0.377 nan 8.310 nan 0.000 0.449 223 S N 1.021 116.728 115.700 0.013 0.000 2.370 223 S HA -0.104 4.372 4.470 0.010 0.000 0.226 223 S C 2.145 176.749 174.600 0.007 0.000 1.033 223 S CA 1.221 59.425 58.200 0.007 0.000 1.011 223 S CB -0.903 62.294 63.200 -0.006 0.000 0.852 223 S HN 0.668 nan 8.310 nan 0.000 0.457 224 G N 1.653 110.457 108.800 0.005 0.000 2.418 224 G HA2 -0.156 3.809 3.960 0.010 0.000 0.217 224 G HA3 -0.156 3.809 3.960 0.010 0.000 0.217 224 G C 1.400 176.304 174.900 0.007 0.000 1.158 224 G CA 0.935 46.038 45.100 0.004 0.000 0.771 224 G HN 0.440 nan 8.290 nan 0.000 0.545 225 L N 0.480 121.711 121.223 0.013 0.000 2.012 225 L HA -0.000 4.346 4.340 0.010 0.000 0.210 225 L C 2.652 179.532 176.870 0.016 0.000 1.073 225 L CA 1.613 56.461 54.840 0.014 0.000 0.748 225 L CB -0.401 41.672 42.059 0.023 0.000 0.891 225 L HN 0.220 nan 8.230 nan 0.000 0.431 226 L N -0.984 120.257 121.223 0.030 0.000 2.109 226 L HA -0.131 4.215 4.340 0.010 0.000 0.207 226 L C 2.747 179.631 176.870 0.023 0.000 1.086 226 L CA 1.120 55.984 54.840 0.041 0.000 0.760 226 L CB -0.552 41.551 42.059 0.074 0.000 0.910 226 L HN 0.271 nan 8.230 nan 0.000 0.437 227 R N 1.313 121.820 120.500 0.013 0.000 2.081 227 R HA -0.215 4.131 4.340 0.010 0.000 0.235 227 R C 2.144 178.445 176.300 0.001 0.000 1.131 227 R CA 1.961 58.063 56.100 0.003 0.000 0.960 227 R CB -0.333 29.965 30.300 -0.004 0.000 0.856 227 R HN 0.622 nan 8.270 nan 0.000 0.436 228 E N -0.312 119.888 120.200 -0.000 0.000 2.274 228 E HA -0.122 4.234 4.350 0.010 0.000 0.194 228 E C 0.867 177.463 176.600 -0.008 0.000 0.996 228 E CA 0.797 57.195 56.400 -0.004 0.000 0.840 228 E CB 0.002 29.700 29.700 -0.004 0.000 0.772 228 E HN 0.096 nan 8.360 nan 0.000 0.491 229 K N 0.270 120.664 120.400 -0.009 0.000 2.505 229 K HA 0.091 4.416 4.320 0.010 0.000 0.192 229 K C 0.908 177.500 176.600 -0.014 0.000 1.025 229 K CA 0.709 56.985 56.287 -0.019 0.000 1.086 229 K CB 0.864 33.345 32.500 -0.033 0.000 0.840 229 K HN 0.417 nan 8.250 nan 0.000 0.514 230 G N 0.879 109.677 108.800 -0.004 0.000 2.163 230 G HA2 -0.247 3.719 3.960 0.010 0.000 0.213 230 G HA3 -0.247 3.719 3.960 0.010 0.000 0.213 230 G C 0.277 175.185 174.900 0.013 0.000 0.991 230 G CA -0.057 45.044 45.100 0.002 0.000 0.653 230 G HN 0.455 nan 8.290 nan 0.000 0.518 231 A N 0.654 123.486 122.820 0.020 0.000 2.565 231 A HA 0.582 4.908 4.320 0.010 0.000 0.237 231 A C 1.715 179.312 177.584 0.021 0.000 1.053 231 A CA 1.442 53.502 52.037 0.037 0.000 0.755 231 A CB 0.278 19.307 19.000 0.047 0.000 0.980 231 A HN 1.705 nan 8.150 nan 0.000 0.506 232 S N 1.668 117.385 115.700 0.029 0.000 2.439 232 S HA 0.139 4.614 4.470 0.010 0.000 0.224 232 S C 0.692 175.283 174.600 -0.017 0.000 1.029 232 S CA 0.613 58.822 58.200 0.014 0.000 0.946 232 S CB 0.114 63.331 63.200 0.030 0.000 0.797 232 S HN 0.643 nan 8.310 nan 0.000 0.504 233 K N 0.545 120.925 120.400 -0.033 0.000 2.501 233 K HA 0.558 4.884 4.320 0.010 0.000 0.252 233 K C -1.740 174.752 176.600 -0.181 0.000 0.934 233 K CA -0.351 55.845 56.287 -0.151 0.000 0.797 233 K CB 2.344 34.725 32.500 -0.198 0.000 1.270 233 K HN 0.206 nan 8.250 nan 0.000 0.431 234 I N 3.314 123.727 120.570 -0.261 0.000 2.439 234 I HA 0.293 4.469 4.170 0.010 0.000 0.285 234 I C -1.124 174.847 176.117 -0.244 0.000 1.021 234 I CA -0.918 60.280 61.300 -0.169 0.000 1.091 234 I CB 1.076 39.038 38.000 -0.063 0.000 1.242 234 I HN 0.425 nan 8.210 nan 0.000 0.439 235 Y N 5.311 125.661 120.300 0.084 0.000 2.328 235 Y HA 0.477 5.032 4.550 0.009 0.000 0.337 235 Y C 0.133 176.072 175.900 0.065 0.000 1.008 235 Y CA -0.882 57.298 58.100 0.133 0.000 1.129 235 Y CB 1.525 40.151 38.460 0.277 0.000 1.185 235 Y HN 0.173 nan 8.280 nan 0.000 0.476 236 V N 3.397 123.418 119.914 0.178 0.000 2.398 236 V HA 0.490 4.616 4.120 0.010 0.000 0.286 236 V C -0.273 175.894 176.094 0.121 0.000 1.026 236 V CA -0.363 61.989 62.300 0.086 0.000 0.868 236 V CB 1.430 33.257 31.823 0.007 0.000 0.982 236 V HN 0.834 nan 8.190 nan 0.000 0.443 237 S N 2.767 118.525 115.700 0.097 0.000 2.568 237 S HA 0.946 5.422 4.470 0.010 0.000 0.293 237 S C -0.383 174.234 174.600 0.027 0.000 1.089 237 S CA -0.306 57.959 58.200 0.109 0.000 0.945 237 S CB 2.047 65.354 63.200 0.177 0.000 1.077 237 S HN 1.103 nan 8.310 nan 0.000 0.485 238 A N 1.301 124.123 122.820 0.004 0.000 2.594 238 A HA 0.716 5.042 4.320 0.010 0.000 0.291 238 A C 0.434 177.956 177.584 -0.104 0.000 1.105 238 A CA -0.607 51.393 52.037 -0.061 0.000 0.694 238 A CB 0.379 19.317 19.000 -0.103 0.000 1.291 238 A HN 0.554 nan 8.150 nan 0.000 0.410 239 V N 0.852 120.650 119.914 -0.193 0.000 2.283 239 V HA -0.024 4.102 4.120 0.010 0.000 0.243 239 V C 0.536 176.375 176.094 -0.425 0.000 1.039 239 V CA 1.316 63.399 62.300 -0.361 0.000 1.016 239 V CB -0.670 30.807 31.823 -0.576 0.000 0.650 239 V HN 0.731 nan 8.190 nan 0.000 0.449 240 H N 0.370 119.346 119.070 -0.157 0.000 2.638 240 H HA 0.504 5.066 4.556 0.010 0.000 0.303 240 H C 0.338 175.396 175.328 -0.450 0.000 1.034 240 H CA -0.124 55.727 56.048 -0.328 0.000 1.225 240 H CB 1.076 30.512 29.762 -0.543 0.000 1.394 240 H HN 0.276 nan 8.280 nan 0.000 0.477 241 G N 3.726 112.331 108.800 -0.325 0.000 2.696 241 G HA2 0.303 4.268 3.960 0.010 0.000 0.329 241 G HA3 0.303 4.268 3.960 0.010 0.000 0.329 241 G C 0.898 175.409 174.900 -0.648 0.000 0.973 241 G CA -0.409 44.260 45.100 -0.719 0.000 1.257 241 G HN 0.567 nan 8.290 nan 0.000 0.456 242 L N 2.116 122.936 121.223 -0.672 0.000 2.127 242 L HA 0.209 4.555 4.340 0.010 0.000 0.203 242 L C 0.570 177.369 176.870 -0.119 0.000 1.080 242 L CA -0.035 54.600 54.840 -0.340 0.000 0.768 242 L CB -0.416 41.446 42.059 -0.330 0.000 0.924 242 L HN 0.447 nan 8.230 nan 0.000 0.444 243 F N 0.085 120.021 119.950 -0.025 0.000 2.688 243 F HA -0.138 4.392 4.527 0.006 0.000 0.276 243 F C 0.430 176.242 175.800 0.020 0.000 1.034 243 F CA -0.147 57.857 58.000 0.006 0.000 0.991 243 F CB -2.057 36.977 39.000 0.057 0.000 1.119 243 F HN -0.072 nan 8.300 nan 0.000 0.837 244 V N -0.834 119.160 119.914 0.134 0.000 2.811 244 V HA 0.272 4.397 4.120 0.010 0.000 0.302 244 V C 1.617 177.772 176.094 0.101 0.000 1.063 244 V CA -0.553 61.806 62.300 0.098 0.000 1.088 244 V CB 1.047 32.902 31.823 0.053 0.000 0.982 244 V HN 0.512 nan 8.190 nan 0.000 0.485 245 N N 3.904 122.651 118.700 0.079 0.000 1.762 245 N HA -0.280 4.466 4.740 0.010 0.000 0.132 245 N C 1.543 177.090 175.510 0.062 0.000 0.550 245 N CA 2.959 56.047 53.050 0.064 0.000 0.810 245 N CB -1.142 37.372 38.487 0.044 0.000 0.777 245 N HN 1.080 nan 8.380 nan 0.000 1.302 246 G N -0.834 107.997 108.800 0.051 0.000 2.920 246 G HA2 -0.007 3.959 3.960 0.010 0.000 0.208 246 G HA3 -0.007 3.959 3.960 0.010 0.000 0.208 246 G C 1.512 176.440 174.900 0.046 0.000 1.159 246 G CA 1.020 46.144 45.100 0.040 0.000 0.784 246 G HN 0.545 nan 8.290 nan 0.000 0.535 247 S N 1.053 116.801 115.700 0.079 0.000 2.355 247 S HA -0.125 4.351 4.470 0.010 0.000 0.222 247 S C 1.876 176.513 174.600 0.061 0.000 1.031 247 S CA 1.442 59.702 58.200 0.100 0.000 0.993 247 S CB -0.383 62.934 63.200 0.196 0.000 0.859 247 S HN 0.523 nan 8.310 nan 0.000 0.453 248 E N 1.838 122.048 120.200 0.017 0.000 2.058 248 E HA -0.189 4.166 4.350 0.010 0.000 0.194 248 E C 2.276 178.829 176.600 -0.077 0.000 0.997 248 E CA 1.166 57.483 56.400 -0.138 0.000 0.801 248 E CB -0.380 29.239 29.700 -0.135 0.000 0.746 248 E HN 0.657 nan 8.360 nan 0.000 0.450 249 N N 1.348 120.035 118.700 -0.021 0.000 2.084 249 N HA -0.198 4.547 4.740 0.010 0.000 0.190 249 N C 1.603 177.104 175.510 -0.015 0.000 1.030 249 N CA 1.208 54.251 53.050 -0.012 0.000 0.849 249 N CB 0.093 38.581 38.487 0.003 0.000 1.012 249 N HN 0.080 nan 8.380 nan 0.000 0.423 250 K N 0.400 120.796 120.400 -0.006 0.000 2.063 250 K HA -0.068 4.258 4.320 0.010 0.000 0.208 250 K C 2.231 178.822 176.600 -0.016 0.000 1.048 250 K CA 1.202 57.487 56.287 -0.005 0.000 0.928 250 K CB -0.036 32.468 32.500 0.006 0.000 0.713 250 K HN 0.266 nan 8.250 nan 0.000 0.442 251 I N 0.871 121.424 120.570 -0.028 0.000 2.202 251 I HA -0.239 3.937 4.170 0.010 0.000 0.242 251 I C 1.844 177.926 176.117 -0.058 0.000 1.091 251 I CA 1.093 62.367 61.300 -0.044 0.000 1.368 251 I CB -0.120 37.843 38.000 -0.062 0.000 1.058 251 I HN 0.099 nan 8.210 nan 0.000 0.410 252 L N 0.586 121.766 121.223 -0.071 0.000 2.622 252 L HA -0.090 4.256 4.340 0.010 0.000 0.233 252 L C 2.350 179.199 176.870 -0.035 0.000 1.156 252 L CA 0.181 54.984 54.840 -0.061 0.000 0.866 252 L CB -0.457 41.568 42.059 -0.057 0.000 0.980 252 L HN 0.323 nan 8.230 nan 0.000 0.448 253 Q N 0.145 119.929 119.800 -0.027 0.000 2.119 253 Q HA -0.111 4.235 4.340 0.010 0.000 0.201 253 Q C 1.209 177.198 176.000 -0.019 0.000 0.972 253 Q CA 1.181 56.973 55.803 -0.018 0.000 0.847 253 Q CB 0.048 28.779 28.738 -0.012 0.000 0.903 253 Q HN 0.624 nan 8.270 nan 0.000 0.433 254 N N -1.348 117.338 118.700 -0.024 0.000 2.211 254 N HA 0.157 4.903 4.740 0.010 0.000 0.216 254 N C -0.183 175.306 175.510 -0.035 0.000 1.240 254 N CA 0.220 53.256 53.050 -0.023 0.000 0.895 254 N CB 0.968 39.446 38.487 -0.015 0.000 1.102 254 N HN -0.014 nan 8.380 nan 0.000 0.498 255 A N 0.606 123.400 122.820 -0.044 0.000 2.293 255 A HA 0.411 4.737 4.320 0.010 0.000 0.302 255 A C 0.164 177.705 177.584 -0.072 0.000 1.119 255 A CA -0.242 51.758 52.037 -0.062 0.000 0.823 255 A CB 0.778 19.744 19.000 -0.058 0.000 1.097 255 A HN -0.023 nan 8.150 nan 0.000 0.491 256 D N -0.183 120.156 120.400 -0.102 0.000 2.216 256 D HA 0.131 4.777 4.640 0.010 0.000 0.208 256 D C -0.030 176.244 176.300 -0.044 0.000 0.960 256 D CA 1.208 55.155 54.000 -0.088 0.000 0.861 256 D CB 0.284 40.990 40.800 -0.157 0.000 0.985 256 D HN 0.727 nan 8.370 nan 0.000 0.493 257 E N -0.276 119.898 120.200 -0.043 0.000 2.392 257 E HA 0.504 4.860 4.350 0.010 0.000 0.279 257 E C -1.131 175.372 176.600 -0.162 0.000 0.964 257 E CA -0.569 55.802 56.400 -0.048 0.000 0.777 257 E CB 2.783 32.570 29.700 0.145 0.000 1.249 257 E HN -0.089 nan 8.360 nan 0.000 0.449 258 I N 2.162 122.513 120.570 -0.365 0.000 2.498 258 I HA 0.367 4.543 4.170 0.010 0.000 0.290 258 I C -0.979 174.870 176.117 -0.446 0.000 1.032 258 I CA -0.773 60.298 61.300 -0.381 0.000 1.073 258 I CB 1.340 38.926 38.000 -0.689 0.000 1.251 258 I HN 0.364 nan 8.210 nan 0.000 0.426 259 H N 5.752 124.883 119.070 0.102 0.000 3.013 259 H HA 0.478 5.041 4.556 0.011 0.000 0.326 259 H C -0.643 174.703 175.328 0.029 0.000 0.973 259 H CA -0.466 55.601 56.048 0.032 0.000 1.369 259 H CB 2.084 31.735 29.762 -0.186 0.000 1.598 259 H HN 0.424 nan 8.280 nan 0.000 0.518 260 V N 0.600 120.618 119.914 0.174 0.000 3.204 260 V HA 0.714 4.840 4.120 0.010 0.000 0.316 260 V C 0.791 176.915 176.094 0.049 0.000 1.160 260 V CA -0.789 61.573 62.300 0.104 0.000 1.044 260 V CB 1.633 33.539 31.823 0.139 0.000 1.136 260 V HN 0.762 nan 8.190 nan 0.000 0.455 261 T N -1.086 113.473 114.554 0.010 0.000 2.849 261 T HA 0.348 4.704 4.350 0.010 0.000 0.276 261 T C 0.376 175.106 174.700 0.050 0.000 0.971 261 T CA 0.344 62.450 62.100 0.010 0.000 0.949 261 T CB 0.978 69.834 68.868 -0.021 0.000 1.093 261 T HN 0.980 nan 8.240 nan 0.000 0.545 262 D N -0.789 119.649 120.400 0.063 0.000 2.336 262 D HA 0.032 4.677 4.640 0.010 0.000 0.228 262 D C 1.771 178.131 176.300 0.100 0.000 1.120 262 D CA 0.384 54.434 54.000 0.084 0.000 0.839 262 D CB -0.820 40.031 40.800 0.085 0.000 0.932 262 D HN 0.708 nan 8.370 nan 0.000 0.509 263 T N -1.936 112.684 114.554 0.109 0.000 2.746 263 T HA -0.082 4.274 4.350 0.010 0.000 0.267 263 T C 0.977 175.778 174.700 0.168 0.000 1.039 263 T CA 0.617 62.824 62.100 0.178 0.000 1.142 263 T CB -0.437 68.616 68.868 0.310 0.000 0.866 263 T HN 0.024 nan 8.240 nan 0.000 0.444 264 V N 2.179 122.163 119.914 0.116 0.000 2.350 264 V HA 0.493 4.619 4.120 0.010 0.000 0.285 264 V C -0.404 175.747 176.094 0.094 0.000 1.014 264 V CA -1.156 61.191 62.300 0.078 0.000 0.831 264 V CB 1.205 33.012 31.823 -0.026 0.000 1.000 264 V HN 0.379 nan 8.190 nan 0.000 0.433 265 E N 4.247 124.506 120.200 0.099 0.000 2.290 265 E HA 0.528 4.884 4.350 0.010 0.000 0.277 265 E C 0.050 176.716 176.600 0.110 0.000 1.035 265 E CA 0.234 56.691 56.400 0.096 0.000 0.873 265 E CB 0.910 30.655 29.700 0.074 0.000 1.029 265 E HN 0.910 nan 8.360 nan 0.000 0.419 266 S N 2.801 118.575 115.700 0.123 0.000 2.688 266 S HA 0.298 4.774 4.470 0.010 0.000 0.275 266 S C 0.534 175.136 174.600 0.004 0.000 1.175 266 S CA -0.412 57.855 58.200 0.111 0.000 0.818 266 S CB 0.729 64.097 63.200 0.281 0.000 1.157 266 S HN 0.535 nan 8.310 nan 0.000 0.482 267 K N -0.229 120.071 120.400 -0.167 0.000 2.280 267 K HA -0.018 4.307 4.320 0.010 0.000 0.202 267 K C 0.515 176.868 176.600 -0.410 0.000 1.047 267 K CA 1.517 57.587 56.287 -0.362 0.000 0.942 267 K CB -0.687 31.457 32.500 -0.593 0.000 0.739 267 K HN 0.515 nan 8.250 nan 0.000 0.457 268 F N 1.855 121.798 119.950 -0.012 0.000 2.693 268 F HA 0.187 4.718 4.527 0.007 0.000 0.303 268 F C 0.300 176.142 175.800 0.071 0.000 1.097 268 F CA -0.414 57.590 58.000 0.007 0.000 1.330 268 F CB 0.462 39.435 39.000 -0.044 0.000 1.067 268 F HN -0.190 nan 8.300 nan 0.000 0.565 269 S N 1.327 117.137 115.700 0.184 0.000 3.517 269 S HA 0.018 4.494 4.470 0.010 0.000 0.284 269 S C 0.637 175.284 174.600 0.077 0.000 1.260 269 S CA -0.103 58.175 58.200 0.130 0.000 0.975 269 S CB -0.284 62.979 63.200 0.106 0.000 1.540 269 S HN 0.229 nan 8.310 nan 0.000 0.506 270 D N 1.390 121.822 120.400 0.054 0.000 2.360 270 D HA 0.183 4.829 4.640 0.010 0.000 0.210 270 D C 0.233 176.476 176.300 -0.096 0.000 1.047 270 D CA 0.421 54.415 54.000 -0.009 0.000 0.854 270 D CB 0.513 41.299 40.800 -0.023 0.000 0.936 270 D HN 0.435 nan 8.370 nan 0.000 0.514 271 I N 0.748 121.256 120.570 -0.103 0.000 2.410 271 I HA 0.107 4.283 4.170 0.010 0.000 0.286 271 I C -0.064 176.064 176.117 0.018 0.000 1.009 271 I CA -0.489 60.762 61.300 -0.082 0.000 1.111 271 I CB 2.041 39.942 38.000 -0.164 0.000 1.262 271 I HN -0.271 nan 8.210 nan 0.000 0.443 272 S N 4.630 120.378 115.700 0.080 0.000 2.525 272 S HA 0.341 4.817 4.470 0.010 0.000 0.278 272 S C 0.673 175.325 174.600 0.087 0.000 1.234 272 S CA -0.698 57.584 58.200 0.136 0.000 1.058 272 S CB 1.411 64.779 63.200 0.280 0.000 0.983 272 S HN 0.491 nan 8.310 nan 0.000 0.495 273 V N 4.799 124.759 119.914 0.076 0.000 3.421 273 V HA 0.234 4.360 4.120 0.010 0.000 0.316 273 V C 1.139 177.234 176.094 0.001 0.000 1.347 273 V CA 0.340 62.645 62.300 0.009 0.000 1.183 273 V CB -1.955 29.878 31.823 0.017 0.000 1.092 273 V HN 0.953 nan 8.190 nan 0.000 0.433 274 Y N 0.790 121.103 120.300 0.022 0.000 2.207 274 Y HA -0.193 4.362 4.550 0.009 0.000 0.287 274 Y C 2.366 178.275 175.900 0.015 0.000 1.156 274 Y CA 2.105 60.216 58.100 0.018 0.000 1.182 274 Y CB -0.700 37.769 38.460 0.015 0.000 0.979 274 Y HN 0.428 nan 8.280 nan 0.000 0.521 275 Q N 0.896 120.154 119.800 -0.903 0.000 2.119 275 Q HA -0.161 4.184 4.340 0.010 0.000 0.201 275 Q C 1.696 177.570 176.000 -0.210 0.000 0.972 275 Q CA 2.156 57.609 55.803 -0.583 0.000 0.847 275 Q CB -0.193 28.167 28.738 -0.630 0.000 0.903 275 Q HN 0.614 nan 8.270 nan 0.000 0.433 276 E N -0.848 119.258 120.200 -0.157 0.000 2.110 276 E HA -0.098 4.258 4.350 0.010 0.000 0.193 276 E C 1.942 178.542 176.600 -0.001 0.000 0.988 276 E CA 1.321 57.687 56.400 -0.057 0.000 0.804 276 E CB -0.235 29.440 29.700 -0.041 0.000 0.745 276 E HN 0.227 nan 8.360 nan 0.000 0.458 277 V N 0.011 119.931 119.914 0.009 0.000 2.453 277 V HA -0.250 3.876 4.120 0.010 0.000 0.247 277 V C 2.244 178.381 176.094 0.072 0.000 1.048 277 V CA 1.393 63.730 62.300 0.061 0.000 1.049 277 V CB -0.485 31.376 31.823 0.065 0.000 0.672 277 V HN 0.393 nan 8.190 nan 0.000 0.457 278 C N 0.548 119.869 119.300 0.034 0.000 2.425 278 C HA -0.133 4.333 4.460 0.010 0.000 0.277 278 C C 2.729 177.712 174.990 -0.011 0.000 1.280 278 C CA 0.995 60.016 59.018 0.006 0.000 1.744 278 C CB -1.424 26.343 27.740 0.046 0.000 1.989 278 C HN 0.618 nan 8.230 nan 0.000 0.491 279 N N 0.227 118.931 118.700 0.008 0.000 2.069 279 N HA -0.163 4.583 4.740 0.010 0.000 0.191 279 N C 1.467 177.001 175.510 0.039 0.000 1.031 279 N CA 1.525 54.584 53.050 0.015 0.000 0.852 279 N CB -0.774 37.726 38.487 0.023 0.000 1.018 279 N HN 0.714 nan 8.380 nan 0.000 0.423 280 Y N 1.396 121.672 120.300 -0.040 0.000 2.128 280 Y HA -0.095 4.461 4.550 0.011 0.000 0.284 280 Y C 2.158 178.036 175.900 -0.037 0.000 1.154 280 Y CA 1.400 59.488 58.100 -0.020 0.000 1.149 280 Y CB -0.479 37.978 38.460 -0.005 0.000 0.976 280 Y HN 0.001 nan 8.280 nan 0.000 0.505 281 I N -0.006 120.466 120.570 -0.163 0.000 2.226 281 I HA -0.314 3.862 4.170 0.010 0.000 0.245 281 I C 2.476 178.406 176.117 -0.312 0.000 1.100 281 I CA 1.532 62.562 61.300 -0.450 0.000 1.374 281 I CB -0.392 37.231 38.000 -0.628 0.000 1.057 281 I HN 0.138 nan 8.210 nan 0.000 0.413 282 R N 0.650 121.041 120.500 -0.183 0.000 2.127 282 R HA -0.191 4.155 4.340 0.010 0.000 0.238 282 R C 1.602 177.847 176.300 -0.091 0.000 1.134 282 R CA 1.914 57.948 56.100 -0.110 0.000 0.975 282 R CB -0.318 29.944 30.300 -0.064 0.000 0.865 282 R HN 0.424 nan 8.270 nan 0.000 0.447 283 D N -0.438 119.894 120.400 -0.114 0.000 2.240 283 D HA 0.010 4.655 4.640 0.010 0.000 0.206 283 D C 0.609 176.835 176.300 -0.123 0.000 0.963 283 D CA 0.392 54.336 54.000 -0.094 0.000 0.863 283 D CB 0.274 41.037 40.800 -0.061 0.000 0.973 283 D HN -0.047 nan 8.370 nan 0.000 0.501 284 I N 0.000 120.432 120.570 -0.231 0.000 2.984 284 I HA 0.000 4.176 4.170 0.010 0.000 0.288 284 I CA 0.000 61.193 61.300 -0.179 0.000 1.566 284 I CB 0.000 37.827 38.000 -0.289 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494