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 3ijp_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMRLTVVGAN GRMGRELITA IQRRKDVELC AVLVRKGSSF VDKDASILIG DATA SEQUENCE SDFLGVRITD DPESAFSNTE GILDFSQPQA SVLYANYAAQ KSLIHIIGTT DATA SEQUENCE GFSKTEEAQI ADFAKYTTIV KSGNMSLGVN LLANLVKRAA KALDDDFDIE DATA SEQUENCE IYEMHHANKV DSPSGTALLL GQAAAEGRNI MLKNVSVNGR SGHTGKREKG DATA SEQUENCE TIGFACSRGG TVIGDHSITF AGENERIVLS HIAQERSIFA NGALKAALWA DATA SEQUENCE KNHENGLYSM LDVLGLN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.208 58.200 0.013 0.000 1.107 0 S CB 0.000 63.206 63.200 0.011 0.000 0.593 1 M N 4.943 124.555 119.600 0.020 0.000 2.268 1 M HA 0.543 5.023 4.480 0.000 0.000 0.344 1 M C -0.545 175.769 176.300 0.024 0.000 1.106 1 M CA -0.522 54.793 55.300 0.024 0.000 1.010 1 M CB 0.932 33.552 32.600 0.033 0.000 1.649 1 M HN 0.647 nan 8.290 nan 0.000 0.443 2 R N 5.332 125.845 120.500 0.022 0.000 2.267 2 R HA 0.568 4.908 4.340 0.000 0.000 0.319 2 R C -1.252 175.065 176.300 0.028 0.000 1.067 2 R CA -0.183 55.928 56.100 0.019 0.000 0.936 2 R CB 0.441 30.750 30.300 0.015 0.000 1.006 2 R HN 0.681 nan 8.270 nan 0.000 0.452 3 L N 1.662 122.901 121.223 0.027 0.000 2.370 3 L HA 0.473 4.813 4.340 0.000 0.000 0.266 3 L C -0.168 176.721 176.870 0.031 0.000 1.002 3 L CA -0.859 54.004 54.840 0.039 0.000 0.818 3 L CB 2.585 44.673 42.059 0.050 0.000 1.325 3 L HN 0.532 nan 8.230 nan 0.000 0.418 4 T N 1.514 116.097 114.554 0.049 0.000 2.794 4 T HA 0.477 4.827 4.350 0.000 0.000 0.280 4 T C -0.330 174.399 174.700 0.047 0.000 0.987 4 T CA -0.406 61.715 62.100 0.034 0.000 0.993 4 T CB 1.917 70.832 68.868 0.078 0.000 0.939 4 T HN 0.166 nan 8.240 nan 0.000 0.449 5 V N 4.795 124.717 119.914 0.014 0.000 2.370 5 V HA 0.496 4.616 4.120 0.000 0.000 0.279 5 V C 0.501 176.596 176.094 0.002 0.000 1.029 5 V CA -0.629 61.693 62.300 0.036 0.000 0.870 5 V CB 1.106 32.940 31.823 0.017 0.000 0.984 5 V HN 0.797 nan 8.190 nan 0.000 0.451 6 V N 2.002 121.942 119.914 0.044 0.000 3.193 6 V HA 0.973 5.093 4.120 0.000 0.000 0.320 6 V C 1.039 177.187 176.094 0.090 0.000 1.112 6 V CA -0.120 62.186 62.300 0.009 0.000 1.026 6 V CB 1.079 32.866 31.823 -0.060 0.000 1.128 6 V HN 1.427 nan 8.190 nan 0.000 0.452 7 G N -0.044 108.821 108.800 0.108 0.000 2.341 7 G HA2 -0.126 3.834 3.960 0.000 0.000 0.292 7 G HA3 -0.126 3.834 3.960 0.000 0.000 0.292 7 G C 0.865 175.785 174.900 0.034 0.000 1.021 7 G CA 0.809 45.973 45.100 0.106 0.000 0.905 7 G HN 1.951 nan 8.290 nan 0.000 0.508 8 A N -0.176 122.633 122.820 -0.017 0.000 2.014 8 A HA 0.050 4.371 4.320 0.000 0.000 0.218 8 A C 2.009 179.506 177.584 -0.146 0.000 1.163 8 A CA 1.879 53.873 52.037 -0.073 0.000 0.652 8 A CB -0.170 18.771 19.000 -0.097 0.000 0.808 8 A HN 0.645 nan 8.150 nan 0.000 0.449 9 N N -0.246 118.357 118.700 -0.162 0.000 2.398 9 N HA 0.139 4.879 4.740 0.000 0.000 0.188 9 N C 0.829 176.280 175.510 -0.099 0.000 1.122 9 N CA 0.776 53.691 53.050 -0.224 0.000 0.866 9 N CB -0.095 38.263 38.487 -0.215 0.000 0.970 9 N HN 0.376 nan 8.380 nan 0.000 0.462 10 G N -0.208 108.563 108.800 -0.048 0.000 2.641 10 G HA2 0.151 4.111 3.960 0.000 0.000 0.239 10 G HA3 0.151 4.111 3.960 0.000 0.000 0.239 10 G C 0.880 175.762 174.900 -0.029 0.000 1.402 10 G CA -0.267 44.825 45.100 -0.014 0.000 1.046 10 G HN 0.357 nan 8.290 nan 0.000 0.565 11 R N -1.729 118.763 120.500 -0.013 0.000 2.091 11 R HA 0.006 4.346 4.340 0.000 0.000 0.238 11 R C 1.801 178.034 176.300 -0.111 0.000 1.136 11 R CA 1.893 57.965 56.100 -0.047 0.000 0.959 11 R CB -0.254 30.027 30.300 -0.032 0.000 0.856 11 R HN 0.350 nan 8.270 nan 0.000 0.437 12 M N 0.565 120.066 119.600 -0.166 0.000 2.306 12 M HA 0.360 4.840 4.480 0.000 0.000 0.292 12 M C 1.324 177.509 176.300 -0.191 0.000 1.018 12 M CA -0.048 55.065 55.300 -0.312 0.000 1.007 12 M CB 1.159 33.230 32.600 -0.882 0.000 1.510 12 M HN 0.279 nan 8.290 nan 0.000 0.537 13 G N 0.497 109.236 108.800 -0.102 0.000 2.433 13 G HA2 -0.187 3.774 3.960 0.000 0.000 0.216 13 G HA3 -0.187 3.774 3.960 0.000 0.000 0.216 13 G C 1.686 176.536 174.900 -0.083 0.000 1.186 13 G CA 0.613 45.672 45.100 -0.069 0.000 0.779 13 G HN 0.435 nan 8.290 nan 0.000 0.543 14 R N 0.501 120.944 120.500 -0.096 0.000 2.081 14 R HA -0.039 4.301 4.340 0.000 0.000 0.235 14 R C 2.605 178.866 176.300 -0.065 0.000 1.131 14 R CA 1.409 57.458 56.100 -0.085 0.000 0.960 14 R CB -0.198 30.053 30.300 -0.082 0.000 0.856 14 R HN 0.414 nan 8.270 nan 0.000 0.436 15 E N 0.944 121.102 120.200 -0.070 0.000 2.077 15 E HA -0.198 4.152 4.350 0.000 0.000 0.193 15 E C 2.174 178.746 176.600 -0.047 0.000 0.989 15 E CA 1.024 57.391 56.400 -0.055 0.000 0.800 15 E CB -0.269 29.395 29.700 -0.060 0.000 0.746 15 E HN 0.372 nan 8.360 nan 0.000 0.452 16 L N 0.616 121.805 121.223 -0.057 0.000 2.046 16 L HA -0.158 4.182 4.340 0.000 0.000 0.208 16 L C 2.643 179.505 176.870 -0.013 0.000 1.077 16 L CA 0.999 55.828 54.840 -0.019 0.000 0.747 16 L CB -0.384 41.678 42.059 0.006 0.000 0.896 16 L HN 0.052 nan 8.230 nan 0.000 0.432 17 I N -0.875 119.677 120.570 -0.029 0.000 2.252 17 I HA -0.244 3.926 4.170 0.000 0.000 0.245 17 I C 2.492 178.593 176.117 -0.027 0.000 1.102 17 I CA 1.327 62.607 61.300 -0.032 0.000 1.385 17 I CB -0.452 37.517 38.000 -0.052 0.000 1.064 17 I HN 0.233 nan 8.210 nan 0.000 0.414 18 T N 0.803 115.340 114.554 -0.029 0.000 2.708 18 T HA -0.182 4.168 4.350 0.000 0.000 0.266 18 T C 2.070 176.762 174.700 -0.014 0.000 1.037 18 T CA 1.568 63.655 62.100 -0.022 0.000 1.146 18 T CB -0.355 68.499 68.868 -0.022 0.000 0.865 18 T HN 0.471 nan 8.240 nan 0.000 0.435 19 A N 0.939 123.753 122.820 -0.010 0.000 1.933 19 A HA -0.006 4.314 4.320 0.000 0.000 0.218 19 A C 2.286 179.871 177.584 0.003 0.000 1.175 19 A CA 1.191 53.227 52.037 -0.002 0.000 0.628 19 A CB -0.756 18.246 19.000 0.004 0.000 0.814 19 A HN 0.538 nan 8.150 nan 0.000 0.444 20 I N -0.808 119.764 120.570 0.004 0.000 2.315 20 I HA -0.226 3.944 4.170 0.000 0.000 0.248 20 I C 2.585 178.701 176.117 -0.002 0.000 1.117 20 I CA 0.947 62.251 61.300 0.006 0.000 1.404 20 I CB -0.272 37.732 38.000 0.006 0.000 1.071 20 I HN 0.266 nan 8.210 nan 0.000 0.419 21 Q N 0.894 120.689 119.800 -0.009 0.000 2.170 21 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 21 Q C 2.106 178.103 176.000 -0.005 0.000 0.976 21 Q CA 1.326 57.123 55.803 -0.011 0.000 0.858 21 Q CB -0.362 28.366 28.738 -0.017 0.000 0.907 21 Q HN 0.602 nan 8.270 nan 0.000 0.433 22 R N -0.282 120.217 120.500 -0.003 0.000 2.310 22 R HA 0.153 4.493 4.340 0.000 0.000 0.202 22 R C 0.014 176.316 176.300 0.003 0.000 0.933 22 R CA 0.028 56.128 56.100 -0.000 0.000 1.054 22 R CB 0.370 30.669 30.300 -0.002 0.000 0.985 22 R HN -0.063 nan 8.270 nan 0.000 0.489 23 R N -0.268 120.235 120.500 0.005 0.000 2.732 23 R HA 0.332 4.672 4.340 0.000 0.000 0.278 23 R C 0.651 176.956 176.300 0.008 0.000 0.976 23 R CA 0.165 56.270 56.100 0.008 0.000 0.963 23 R CB 1.538 31.845 30.300 0.012 0.000 1.150 23 R HN 0.027 nan 8.270 nan 0.000 0.478 24 K N 0.933 121.338 120.400 0.009 0.000 2.314 24 K HA -0.059 4.261 4.320 0.000 0.000 0.198 24 K C 0.961 177.568 176.600 0.011 0.000 1.045 24 K CA 1.411 57.703 56.287 0.009 0.000 0.988 24 K CB -0.283 32.222 32.500 0.009 0.000 0.783 24 K HN 0.789 nan 8.250 nan 0.000 0.484 25 D N -0.152 120.257 120.400 0.015 0.000 2.349 25 D HA 0.008 4.648 4.640 0.000 0.000 0.215 25 D C 0.527 176.840 176.300 0.021 0.000 1.016 25 D CA 0.861 54.872 54.000 0.018 0.000 0.870 25 D CB -0.369 40.444 40.800 0.022 0.000 0.917 25 D HN 0.365 nan 8.370 nan 0.000 0.524 26 V N -3.231 116.695 119.914 0.020 0.000 2.789 26 V HA 0.629 4.749 4.120 0.000 0.000 0.311 26 V C -0.915 175.188 176.094 0.014 0.000 1.073 26 V CA -1.115 61.198 62.300 0.022 0.000 0.921 26 V CB 2.318 34.159 31.823 0.030 0.000 1.009 26 V HN 0.021 nan 8.190 nan 0.000 0.426 27 E N 2.621 122.829 120.200 0.013 0.000 2.224 27 E HA 0.517 4.867 4.350 0.000 0.000 0.265 27 E C -1.606 174.993 176.600 -0.001 0.000 0.878 27 E CA -1.051 55.351 56.400 0.003 0.000 0.759 27 E CB 2.208 31.910 29.700 0.003 0.000 1.164 27 E HN 0.861 nan 8.360 nan 0.000 0.414 28 L N 6.257 127.473 121.223 -0.012 0.000 2.369 28 L HA 0.137 4.477 4.340 0.000 0.000 0.279 28 L C 0.618 177.470 176.870 -0.030 0.000 1.108 28 L CA 0.164 54.991 54.840 -0.021 0.000 0.852 28 L CB 0.268 42.305 42.059 -0.036 0.000 1.169 28 L HN 0.818 nan 8.230 nan 0.000 0.452 29 C N 2.836 122.121 119.300 -0.024 0.000 3.188 29 C HA 0.874 5.334 4.460 0.000 0.000 0.315 29 C C 0.682 175.643 174.990 -0.048 0.000 1.285 29 C CA 0.092 59.091 59.018 -0.031 0.000 1.729 29 C CB -0.943 26.788 27.740 -0.015 0.000 2.257 29 C HN 0.946 nan 8.230 nan 0.000 0.645 30 A N 0.075 122.861 122.820 -0.056 0.000 2.604 30 A HA 0.723 5.043 4.320 0.000 0.000 0.295 30 A C -1.593 175.934 177.584 -0.094 0.000 1.067 30 A CA -0.224 51.760 52.037 -0.088 0.000 0.683 30 A CB 1.137 20.067 19.000 -0.116 0.000 1.281 30 A HN 0.570 nan 8.150 nan 0.000 0.407 31 V N 1.673 121.518 119.914 -0.114 0.000 2.569 31 V HA 0.561 4.681 4.120 0.000 0.000 0.301 31 V C -1.137 174.877 176.094 -0.133 0.000 1.044 31 V CA -0.353 61.883 62.300 -0.108 0.000 0.874 31 V CB 1.436 33.206 31.823 -0.088 0.000 1.002 31 V HN 0.909 nan 8.190 nan 0.000 0.424 32 L N 7.058 128.189 121.223 -0.153 0.000 2.329 32 L HA 0.918 5.258 4.340 0.000 0.000 0.279 32 L C -0.278 176.541 176.870 -0.084 0.000 1.014 32 L CA -0.086 54.649 54.840 -0.175 0.000 0.814 32 L CB 1.912 43.778 42.059 -0.323 0.000 1.257 32 L HN 0.606 nan 8.230 nan 0.000 0.424 33 V N 0.991 120.880 119.914 -0.042 0.000 3.126 33 V HA 0.880 5.000 4.120 0.000 0.000 0.314 33 V C 0.326 176.445 176.094 0.042 0.000 1.138 33 V CA -0.703 61.605 62.300 0.012 0.000 1.034 33 V CB 1.110 32.958 31.823 0.041 0.000 1.075 33 V HN 1.004 nan 8.190 nan 0.000 0.442 34 R N 0.233 120.773 120.500 0.066 0.000 2.734 34 R HA 0.614 4.954 4.340 0.000 0.000 0.266 34 R C 0.646 176.982 176.300 0.059 0.000 1.044 34 R CA 0.261 56.404 56.100 0.071 0.000 1.128 34 R CB -0.889 29.453 30.300 0.069 0.000 1.010 34 R HN 2.026 nan 8.270 nan 0.000 0.461 35 K N 0.610 121.041 120.400 0.053 0.000 2.511 35 K HA 0.407 4.727 4.320 0.000 0.000 0.280 35 K C 1.665 178.287 176.600 0.037 0.000 1.008 35 K CA 0.719 57.030 56.287 0.040 0.000 1.050 35 K CB -0.566 31.957 32.500 0.039 0.000 0.889 35 K HN 2.460 nan 8.250 nan 0.000 0.484 36 G N 0.671 109.489 108.800 0.030 0.000 2.168 36 G HA2 -0.249 3.711 3.960 0.000 0.000 0.263 36 G HA3 -0.249 3.711 3.960 0.000 0.000 0.263 36 G C 0.636 175.554 174.900 0.030 0.000 0.977 36 G CA 0.972 46.086 45.100 0.024 0.000 0.659 36 G HN 1.880 nan 8.290 nan 0.000 0.533 37 S N -0.248 115.485 115.700 0.054 0.000 2.558 37 S HA 0.403 4.873 4.470 0.000 0.000 0.288 37 S C 1.920 176.541 174.600 0.036 0.000 1.318 37 S CA 0.837 59.089 58.200 0.086 0.000 1.056 37 S CB 0.762 64.060 63.200 0.164 0.000 0.853 37 S HN 0.680 nan 8.310 nan 0.000 0.505 38 S N 3.503 119.181 115.700 -0.037 0.000 2.420 38 S HA -0.100 4.370 4.470 0.000 0.000 0.237 38 S C 1.076 175.512 174.600 -0.273 0.000 1.023 38 S CA 1.467 59.544 58.200 -0.205 0.000 0.991 38 S CB -0.495 62.477 63.200 -0.380 0.000 0.792 38 S HN 0.780 nan 8.310 nan 0.000 0.488 39 F N 1.208 121.156 119.950 -0.003 0.000 2.661 39 F HA 0.134 4.661 4.527 0.000 0.000 0.298 39 F C 0.937 176.730 175.800 -0.012 0.000 1.137 39 F CA -0.224 57.772 58.000 -0.007 0.000 1.454 39 F CB -0.450 38.545 39.000 -0.009 0.000 1.103 39 F HN -0.112 nan 8.300 nan 0.000 0.577 40 V N 1.875 121.855 119.914 0.110 0.000 2.673 40 V HA -0.086 4.034 4.120 0.000 0.000 0.303 40 V C 0.629 176.745 176.094 0.036 0.000 1.046 40 V CA 0.416 62.751 62.300 0.059 0.000 1.126 40 V CB 0.388 32.229 31.823 0.030 0.000 0.934 40 V HN 0.442 nan 8.190 nan 0.000 0.487 41 D N 0.715 121.133 120.400 0.030 0.000 2.837 41 D HA -0.133 4.507 4.640 0.000 0.000 0.195 41 D C 0.485 176.811 176.300 0.044 0.000 1.033 41 D CA 1.211 55.227 54.000 0.027 0.000 1.021 41 D CB -0.440 40.370 40.800 0.016 0.000 1.101 41 D HN 0.602 nan 8.370 nan 0.000 0.431 42 K N 1.377 121.814 120.400 0.062 0.000 2.168 42 K HA 0.318 4.638 4.320 0.000 0.000 0.258 42 K C 0.146 176.791 176.600 0.075 0.000 1.010 42 K CA -0.383 55.954 56.287 0.084 0.000 0.929 42 K CB 0.660 33.232 32.500 0.120 0.000 0.998 42 K HN 0.124 nan 8.250 nan 0.000 0.479 43 D N -0.024 120.424 120.400 0.080 0.000 2.372 43 D HA 0.148 4.788 4.640 0.000 0.000 0.243 43 D C 0.957 177.241 176.300 -0.026 0.000 1.121 43 D CA 0.075 54.067 54.000 -0.014 0.000 0.898 43 D CB 1.000 41.777 40.800 -0.039 0.000 1.202 43 D HN 0.472 nan 8.370 nan 0.000 0.428 44 A N 2.371 125.134 122.820 -0.095 0.000 2.024 44 A HA -0.188 4.132 4.320 0.000 0.000 0.220 44 A C 2.118 179.667 177.584 -0.058 0.000 1.164 44 A CA 1.961 53.952 52.037 -0.076 0.000 0.643 44 A CB -0.989 17.948 19.000 -0.105 0.000 0.806 44 A HN 0.656 nan 8.150 nan 0.000 0.451 45 S N -0.097 115.563 115.700 -0.066 0.000 2.419 45 S HA -0.170 4.300 4.470 0.000 0.000 0.235 45 S C 1.783 176.398 174.600 0.026 0.000 1.019 45 S CA 1.328 59.516 58.200 -0.022 0.000 0.982 45 S CB -0.719 62.481 63.200 0.001 0.000 0.789 45 S HN 0.550 nan 8.310 nan 0.000 0.490 46 I N 0.666 121.274 120.570 0.063 0.000 2.614 46 I HA -0.041 4.129 4.170 0.000 0.000 0.258 46 I C 1.931 178.116 176.117 0.114 0.000 1.189 46 I CA 0.885 62.258 61.300 0.122 0.000 1.462 46 I CB -0.039 38.080 38.000 0.198 0.000 1.092 46 I HN 0.315 nan 8.210 nan 0.000 0.442 47 L N 0.275 121.505 121.223 0.011 0.000 2.240 47 L HA -0.050 4.290 4.340 0.000 0.000 0.211 47 L C 1.959 178.793 176.870 -0.061 0.000 1.106 47 L CA 1.008 55.783 54.840 -0.107 0.000 0.793 47 L CB -0.124 41.807 42.059 -0.213 0.000 0.927 47 L HN 0.338 nan 8.230 nan 0.000 0.446 48 I N -4.998 115.554 120.570 -0.030 0.000 4.240 48 I HA 0.465 4.635 4.170 0.000 0.000 0.331 48 I C 1.055 177.173 176.117 0.001 0.000 1.381 48 I CA 0.098 61.385 61.300 -0.022 0.000 1.136 48 I CB 0.466 38.448 38.000 -0.031 0.000 1.137 48 I HN 0.059 nan 8.210 nan 0.000 0.411 49 G N 2.685 111.496 108.800 0.018 0.000 2.295 49 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 49 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 49 G C 0.169 175.082 174.900 0.023 0.000 1.055 49 G CA 0.551 45.668 45.100 0.027 0.000 0.922 49 G HN 0.831 nan 8.290 nan 0.000 0.503 50 S N -1.099 114.613 115.700 0.021 0.000 2.745 50 S HA 0.718 5.188 4.470 0.000 0.000 0.292 50 S C 0.070 174.695 174.600 0.042 0.000 1.127 50 S CA -0.642 57.571 58.200 0.021 0.000 1.007 50 S CB 1.863 65.066 63.200 0.005 0.000 1.165 50 S HN 0.198 nan 8.310 nan 0.000 0.544 51 D N 0.048 120.477 120.400 0.049 0.000 2.371 51 D HA 0.166 4.806 4.640 0.000 0.000 0.242 51 D C -0.255 176.113 176.300 0.114 0.000 1.218 51 D CA -0.066 53.988 54.000 0.089 0.000 0.945 51 D CB 0.231 41.082 40.800 0.085 0.000 1.137 51 D HN 0.502 nan 8.370 nan 0.000 0.464 52 F N 1.026 120.981 119.950 0.008 0.000 2.612 52 F HA -0.080 4.447 4.527 0.000 0.000 0.389 52 F C 0.940 176.743 175.800 0.006 0.000 1.055 52 F CA 0.334 58.339 58.000 0.008 0.000 1.232 52 F CB 0.230 39.234 39.000 0.007 0.000 1.044 52 F HN 0.224 nan 8.300 nan 0.000 0.560 53 L N 5.652 126.548 121.223 -0.545 0.000 2.590 53 L HA 0.229 4.569 4.340 0.000 0.000 0.227 53 L C 1.665 178.254 176.870 -0.468 0.000 1.099 53 L CA 0.434 55.055 54.840 -0.365 0.000 0.872 53 L CB -0.526 41.389 42.059 -0.240 0.000 1.088 53 L HN 1.010 nan 8.230 nan 0.000 0.479 54 G N 1.194 109.401 108.800 -0.989 0.000 2.198 54 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 54 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 54 G C -0.090 174.636 174.900 -0.290 0.000 1.025 54 G CA 0.231 45.014 45.100 -0.527 0.000 0.769 54 G HN 0.150 nan 8.290 nan 0.000 0.507 55 V N 0.368 120.086 119.914 -0.326 0.000 2.447 55 V HA 0.492 4.612 4.120 0.000 0.000 0.292 55 V C 0.479 176.485 176.094 -0.146 0.000 1.021 55 V CA -0.963 61.232 62.300 -0.175 0.000 0.850 55 V CB 1.711 33.447 31.823 -0.143 0.000 1.005 55 V HN 0.445 nan 8.190 nan 0.000 0.426 56 R N 4.846 125.294 120.500 -0.087 0.000 2.221 56 R HA 0.557 4.897 4.340 0.000 0.000 0.327 56 R C -0.424 175.849 176.300 -0.045 0.000 1.033 56 R CA -0.560 55.512 56.100 -0.046 0.000 0.887 56 R CB 0.743 31.037 30.300 -0.010 0.000 1.057 56 R HN 0.679 nan 8.270 nan 0.000 0.455 57 I N 2.996 123.551 120.570 -0.025 0.000 2.648 57 I HA -0.006 4.164 4.170 0.000 0.000 0.284 57 I C 0.822 176.925 176.117 -0.024 0.000 1.153 57 I CA 0.806 62.093 61.300 -0.022 0.000 1.426 57 I CB 1.224 39.242 38.000 0.031 0.000 1.381 57 I HN 0.584 nan 8.210 nan 0.000 0.571 58 T N 2.791 117.311 114.554 -0.057 0.000 2.906 58 T HA 0.284 4.634 4.350 0.000 0.000 0.295 58 T C -0.118 174.539 174.700 -0.070 0.000 1.075 58 T CA -0.731 61.329 62.100 -0.066 0.000 1.005 58 T CB 1.390 70.193 68.868 -0.108 0.000 1.136 58 T HN 0.725 nan 8.240 nan 0.000 0.498 59 D N 1.028 121.396 120.400 -0.052 0.000 2.440 59 D HA 0.182 4.822 4.640 0.000 0.000 0.216 59 D C -0.170 176.091 176.300 -0.066 0.000 1.150 59 D CA -0.268 53.705 54.000 -0.044 0.000 0.832 59 D CB 0.176 40.975 40.800 -0.001 0.000 0.992 59 D HN 0.374 nan 8.370 nan 0.000 0.502 60 D N 1.494 121.829 120.400 -0.109 0.000 2.373 60 D HA 0.178 4.818 4.640 0.000 0.000 0.227 60 D C -1.455 174.684 176.300 -0.267 0.000 1.091 60 D CA -2.333 51.594 54.000 -0.122 0.000 0.840 60 D CB 2.117 42.866 40.800 -0.085 0.000 1.060 60 D HN -0.163 nan 8.370 nan 0.000 0.502 61 P HA -0.149 nan 4.420 nan 0.000 0.218 61 P C 0.931 177.836 177.300 -0.657 0.000 1.148 61 P CA 0.828 63.509 63.100 -0.699 0.000 0.822 61 P CB 0.527 31.984 31.700 -0.406 0.000 0.784 62 E N 0.041 120.093 120.200 -0.246 0.000 2.085 62 E HA -0.147 4.203 4.350 0.000 0.000 0.194 62 E C 2.183 178.701 176.600 -0.137 0.000 0.994 62 E CA 1.353 57.705 56.400 -0.081 0.000 0.801 62 E CB -0.762 28.959 29.700 0.034 0.000 0.743 62 E HN 0.277 nan 8.360 nan 0.000 0.453 63 S N 0.271 115.859 115.700 -0.186 0.000 2.377 63 S HA 0.005 4.475 4.470 0.000 0.000 0.223 63 S C 2.118 176.572 174.600 -0.243 0.000 1.030 63 S CA 0.998 59.101 58.200 -0.161 0.000 0.970 63 S CB -0.019 63.103 63.200 -0.129 0.000 0.830 63 S HN 0.263 nan 8.310 nan 0.000 0.473 64 A N 0.390 122.945 122.820 -0.442 0.000 1.978 64 A HA 0.075 4.395 4.320 0.000 0.000 0.220 64 A C 1.377 178.686 177.584 -0.459 0.000 1.170 64 A CA 1.296 52.997 52.037 -0.560 0.000 0.636 64 A CB -0.700 17.762 19.000 -0.896 0.000 0.810 64 A HN 0.630 nan 8.150 nan 0.000 0.448 65 F N 0.150 119.951 119.950 -0.249 0.000 2.664 65 F HA 0.127 4.654 4.527 0.000 0.000 0.303 65 F C 2.240 177.973 175.800 -0.112 0.000 1.092 65 F CA -0.015 57.858 58.000 -0.212 0.000 1.305 65 F CB -0.567 38.239 39.000 -0.323 0.000 1.054 65 F HN 0.270 nan 8.300 nan 0.000 0.565 66 S N -0.343 115.374 115.700 0.027 0.000 2.428 66 S HA -0.091 4.379 4.470 0.000 0.000 0.230 66 S C 0.957 175.577 174.600 0.033 0.000 1.014 66 S CA 1.089 59.309 58.200 0.033 0.000 0.957 66 S CB -0.281 62.918 63.200 -0.001 0.000 0.784 66 S HN 0.323 nan 8.310 nan 0.000 0.499 67 N N 0.281 118.995 118.700 0.023 0.000 2.700 67 N HA 0.306 5.046 4.740 0.000 0.000 0.242 67 N C -1.212 174.311 175.510 0.021 0.000 1.541 67 N CA -0.028 53.034 53.050 0.021 0.000 0.764 67 N CB 1.270 39.763 38.487 0.009 0.000 1.319 67 N HN 0.258 nan 8.380 nan 0.000 0.518 68 T N -0.869 113.706 114.554 0.035 0.000 2.865 68 T HA 0.446 4.796 4.350 0.000 0.000 0.294 68 T C 0.209 174.927 174.700 0.031 0.000 1.119 68 T CA -0.269 61.853 62.100 0.036 0.000 1.007 68 T CB 1.325 70.230 68.868 0.062 0.000 1.225 68 T HN 0.253 nan 8.240 nan 0.000 0.515 69 E N -0.180 120.037 120.200 0.030 0.000 2.434 69 E HA 0.344 4.694 4.350 0.000 0.000 0.207 69 E C 0.536 177.155 176.600 0.030 0.000 0.929 69 E CA -0.283 56.133 56.400 0.027 0.000 1.001 69 E CB 1.066 30.782 29.700 0.027 0.000 1.016 69 E HN 0.700 nan 8.360 nan 0.000 0.502 70 G N 0.720 109.542 108.800 0.037 0.000 2.704 70 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 70 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 70 G C -1.439 173.490 174.900 0.047 0.000 1.421 70 G CA -0.754 44.373 45.100 0.045 0.000 0.870 70 G HN -0.032 nan 8.290 nan 0.000 0.492 71 I N 0.941 121.539 120.570 0.047 0.000 2.362 71 I HA 0.368 4.538 4.170 0.000 0.000 0.289 71 I C -0.523 175.706 176.117 0.187 0.000 0.994 71 I CA -0.606 60.730 61.300 0.060 0.000 1.158 71 I CB 1.822 39.722 38.000 -0.167 0.000 1.315 71 I HN 0.087 nan 8.210 nan 0.000 0.451 72 L N 5.907 127.238 121.223 0.179 0.000 2.280 72 L HA 0.481 4.821 4.340 0.000 0.000 0.287 72 L C -0.774 176.257 176.870 0.269 0.000 1.023 72 L CA -0.270 54.706 54.840 0.225 0.000 0.819 72 L CB 1.128 43.316 42.059 0.215 0.000 1.212 72 L HN 0.517 nan 8.230 nan 0.000 0.420 73 D N 3.253 123.804 120.400 0.251 0.000 2.476 73 D HA 0.306 4.946 4.640 0.000 0.000 0.251 73 D C -0.907 175.439 176.300 0.077 0.000 1.291 73 D CA -0.298 53.861 54.000 0.265 0.000 0.939 73 D CB 0.975 42.022 40.800 0.410 0.000 1.221 73 D HN 0.187 nan 8.370 nan 0.000 0.567 74 F N 2.195 122.220 119.950 0.124 0.000 2.879 74 F HA 0.209 4.736 4.527 0.000 0.000 0.354 74 F C 1.471 177.305 175.800 0.056 0.000 1.291 74 F CA -0.428 57.614 58.000 0.071 0.000 1.238 74 F CB 0.321 39.342 39.000 0.034 0.000 1.005 74 F HN 0.229 nan 8.300 nan 0.000 0.508 75 S N -0.449 115.371 115.700 0.200 0.000 3.530 75 S HA 0.538 5.008 4.470 0.000 0.000 0.180 75 S C 0.052 174.675 174.600 0.040 0.000 0.889 75 S CA -0.230 58.059 58.200 0.147 0.000 1.478 75 S CB 0.338 63.674 63.200 0.227 0.000 0.612 75 S HN 0.153 nan 8.310 nan 0.000 0.615 76 Q N 1.129 120.929 119.800 0.000 0.000 2.394 76 Q HA 0.567 4.907 4.340 0.000 0.000 0.273 76 Q C -2.375 173.520 176.000 -0.177 0.000 1.089 76 Q CA -2.179 53.565 55.803 -0.098 0.000 0.812 76 Q CB 1.753 30.455 28.738 -0.060 0.000 1.353 76 Q HN 0.204 nan 8.270 nan 0.000 0.438 77 P HA -0.316 nan 4.420 nan 0.000 0.216 77 P C 0.860 178.126 177.300 -0.057 0.000 1.157 77 P CA 1.685 64.512 63.100 -0.455 0.000 0.880 77 P CB 0.333 31.765 31.700 -0.446 0.000 0.791 78 Q N -0.766 118.998 119.800 -0.061 0.000 2.187 78 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 78 Q C 1.986 177.941 176.000 -0.076 0.000 0.957 78 Q CA 1.465 57.261 55.803 -0.013 0.000 0.857 78 Q CB -0.869 27.862 28.738 -0.011 0.000 0.929 78 Q HN 0.078 nan 8.270 nan 0.000 0.453 79 A N 1.020 123.740 122.820 -0.168 0.000 1.898 79 A HA -0.115 4.205 4.320 0.000 0.000 0.216 79 A C 2.287 179.449 177.584 -0.704 0.000 1.181 79 A CA 1.602 53.357 52.037 -0.469 0.000 0.620 79 A CB -0.656 18.140 19.000 -0.341 0.000 0.819 79 A HN 0.434 nan 8.150 nan 0.000 0.442 80 S N -0.497 115.102 115.700 -0.167 0.000 2.402 80 S HA -0.097 4.373 4.470 0.000 0.000 0.229 80 S C 1.864 176.616 174.600 0.254 0.000 1.021 80 S CA 1.286 59.590 58.200 0.174 0.000 0.974 80 S CB -0.325 63.122 63.200 0.412 0.000 0.800 80 S HN 0.348 nan 8.310 nan 0.000 0.484 81 V N 1.864 121.911 119.914 0.221 0.000 2.358 81 V HA -0.132 3.988 4.120 0.000 0.000 0.246 81 V C 2.240 178.418 176.094 0.139 0.000 1.047 81 V CA 1.467 63.925 62.300 0.264 0.000 1.035 81 V CB -0.660 31.322 31.823 0.264 0.000 0.658 81 V HN 0.383 nan 8.190 nan 0.000 0.452 82 L N -0.289 120.943 121.223 0.014 0.000 2.012 82 L HA -0.198 4.142 4.340 0.000 0.000 0.210 82 L C 2.387 179.334 176.870 0.128 0.000 1.073 82 L CA 2.261 57.110 54.840 0.016 0.000 0.748 82 L CB -0.885 41.175 42.059 0.000 0.000 0.891 82 L HN 0.369 nan 8.230 nan 0.000 0.431 83 Y N -0.120 120.244 120.300 0.108 0.000 2.352 83 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 83 Y C 2.579 178.226 175.900 -0.421 0.000 1.136 83 Y CA 0.443 58.472 58.100 -0.118 0.000 1.227 83 Y CB -1.628 36.748 38.460 -0.140 0.000 0.991 83 Y HN 0.315 nan 8.280 nan 0.000 0.545 84 A N 0.303 123.078 122.820 -0.075 0.000 1.930 84 A HA -0.223 4.097 4.320 0.000 0.000 0.217 84 A C 2.171 179.272 177.584 -0.806 0.000 1.175 84 A CA 1.694 53.645 52.037 -0.142 0.000 0.627 84 A CB -0.952 18.206 19.000 0.264 0.000 0.815 84 A HN 0.512 nan 8.150 nan 0.000 0.443 85 N N -1.370 116.611 118.700 -1.199 0.000 2.120 85 N HA -0.201 4.539 4.740 0.000 0.000 0.188 85 N C 1.506 176.663 175.510 -0.589 0.000 1.024 85 N CA 1.862 54.158 53.050 -1.257 0.000 0.852 85 N CB -0.481 37.548 38.487 -0.763 0.000 1.003 85 N HN 0.541 nan 8.380 nan 0.000 0.424 86 Y N 0.242 120.302 120.300 -0.400 0.000 2.207 86 Y HA -0.114 4.436 4.550 0.000 0.000 0.287 86 Y C 2.467 178.144 175.900 -0.372 0.000 1.156 86 Y CA 1.395 59.295 58.100 -0.332 0.000 1.182 86 Y CB -0.418 37.794 38.460 -0.414 0.000 0.979 86 Y HN 0.226 nan 8.280 nan 0.000 0.521 87 A N -0.122 122.526 122.820 -0.287 0.000 1.898 87 A HA -0.125 4.195 4.320 0.000 0.000 0.216 87 A C 2.401 179.930 177.584 -0.092 0.000 1.181 87 A CA 1.616 53.525 52.037 -0.213 0.000 0.620 87 A CB -1.195 17.683 19.000 -0.202 0.000 0.819 87 A HN 0.414 nan 8.150 nan 0.000 0.442 88 A N -0.571 122.178 122.820 -0.117 0.000 1.858 88 A HA -0.227 4.093 4.320 0.000 0.000 0.216 88 A C 2.139 179.682 177.584 -0.069 0.000 1.190 88 A CA 1.676 53.714 52.037 0.002 0.000 0.617 88 A CB -0.669 18.378 19.000 0.079 0.000 0.827 88 A HN 0.631 nan 8.150 nan 0.000 0.443 89 Q N -0.610 119.103 119.800 -0.144 0.000 2.124 89 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 89 Q C 1.346 177.316 176.000 -0.049 0.000 0.977 89 Q CA 1.652 57.385 55.803 -0.118 0.000 0.850 89 Q CB -0.138 28.514 28.738 -0.144 0.000 0.901 89 Q HN 0.621 nan 8.270 nan 0.000 0.429 90 K N -0.198 120.186 120.400 -0.027 0.000 2.372 90 K HA 0.157 4.477 4.320 0.000 0.000 0.200 90 K C -0.109 176.495 176.600 0.005 0.000 1.022 90 K CA 0.015 56.304 56.287 0.005 0.000 1.125 90 K CB 0.885 33.404 32.500 0.033 0.000 0.855 90 K HN -0.081 nan 8.250 nan 0.000 0.524 91 S N 1.202 116.908 115.700 0.010 0.000 3.711 91 S HA -0.138 4.332 4.470 0.000 0.000 0.374 91 S C -0.313 174.300 174.600 0.022 0.000 0.969 91 S CA 0.396 58.615 58.200 0.032 0.000 1.198 91 S CB -1.471 61.751 63.200 0.037 0.000 0.903 91 S HN 0.294 nan 8.310 nan 0.000 0.493 92 L N 0.977 122.200 121.223 -0.000 0.000 2.334 92 L HA 0.750 5.090 4.340 0.000 0.000 0.276 92 L C 0.589 177.475 176.870 0.026 0.000 1.014 92 L CA -1.371 53.463 54.840 -0.011 0.000 0.815 92 L CB 1.073 43.079 42.059 -0.089 0.000 1.268 92 L HN 0.374 nan 8.230 nan 0.000 0.428 93 I N -1.241 119.363 120.570 0.057 0.000 2.720 93 I HA 0.277 4.447 4.170 0.000 0.000 0.287 93 I C -0.256 175.951 176.117 0.149 0.000 1.090 93 I CA 0.410 61.779 61.300 0.115 0.000 1.384 93 I CB 0.440 38.514 38.000 0.123 0.000 1.420 93 I HN 0.535 nan 8.210 nan 0.000 0.575 94 H N 5.694 124.797 119.070 0.056 0.000 2.906 94 H HA 0.490 5.046 4.556 0.000 0.000 0.324 94 H C -1.413 173.952 175.328 0.060 0.000 0.973 94 H CA -1.062 55.010 56.048 0.040 0.000 1.321 94 H CB 1.123 30.900 29.762 0.026 0.000 1.535 94 H HN 0.516 nan 8.280 nan 0.000 0.518 95 I N 7.590 128.254 120.570 0.158 0.000 2.297 95 I HA 0.175 4.345 4.170 0.000 0.000 0.291 95 I C 0.146 176.174 176.117 -0.149 0.000 1.033 95 I CA -0.412 60.893 61.300 0.009 0.000 1.253 95 I CB 0.486 38.534 38.000 0.079 0.000 1.396 95 I HN 0.530 nan 8.210 nan 0.000 0.476 96 I N 5.406 125.807 120.570 -0.282 0.000 2.330 96 I HA 0.309 4.479 4.170 0.000 0.000 0.286 96 I C 1.175 177.087 176.117 -0.341 0.000 1.025 96 I CA -0.125 60.980 61.300 -0.324 0.000 1.197 96 I CB 1.577 39.378 38.000 -0.331 0.000 1.358 96 I HN 0.680 nan 8.210 nan 0.000 0.467 97 G N 3.828 112.228 108.800 -0.667 0.000 3.126 97 G HA2 0.036 3.996 3.960 0.000 0.000 0.224 97 G HA3 0.036 3.996 3.960 0.000 0.000 0.224 97 G C 0.619 175.308 174.900 -0.353 0.000 1.142 97 G CA 0.001 44.614 45.100 -0.812 0.000 0.759 97 G HN 0.491 nan 8.290 nan 0.000 0.550 98 T N 1.696 116.146 114.554 -0.173 0.000 2.932 98 T HA 0.409 4.759 4.350 0.000 0.000 0.312 98 T C 0.667 175.326 174.700 -0.069 0.000 1.071 98 T CA 0.568 62.617 62.100 -0.084 0.000 1.128 98 T CB 1.156 69.983 68.868 -0.068 0.000 0.984 98 T HN 0.341 nan 8.240 nan 0.000 0.549 99 T N -1.713 112.733 114.554 -0.181 0.000 2.916 99 T HA 0.682 5.032 4.350 0.000 0.000 0.292 99 T C 0.762 175.281 174.700 -0.302 0.000 1.064 99 T CA -0.267 61.748 62.100 -0.143 0.000 1.011 99 T CB 1.845 70.677 68.868 -0.060 0.000 1.152 99 T HN 1.096 nan 8.240 nan 0.000 0.510 100 G N 0.182 108.876 108.800 -0.177 0.000 2.138 100 G HA2 -0.134 3.826 3.960 0.000 0.000 0.193 100 G HA3 -0.134 3.826 3.960 0.000 0.000 0.193 100 G C -0.249 174.560 174.900 -0.152 0.000 0.998 100 G CA -0.700 44.303 45.100 -0.162 0.000 0.668 100 G HN 0.694 nan 8.290 nan 0.000 0.516 101 F N 2.477 122.414 119.950 -0.021 0.000 2.471 101 F HA 0.500 5.027 4.527 0.000 0.000 0.353 101 F C 1.559 177.349 175.800 -0.017 0.000 1.113 101 F CA 0.378 58.368 58.000 -0.017 0.000 1.262 101 F CB 0.993 39.982 39.000 -0.019 0.000 1.146 101 F HN 0.299 nan 8.300 nan 0.000 0.578 102 S N 2.001 117.810 115.700 0.181 0.000 2.608 102 S HA 0.380 4.850 4.470 0.000 0.000 0.261 102 S C 1.232 175.881 174.600 0.083 0.000 1.314 102 S CA -0.320 57.938 58.200 0.097 0.000 0.992 102 S CB 1.128 64.367 63.200 0.065 0.000 0.935 102 S HN 0.776 nan 8.310 nan 0.000 0.564 103 K N 0.657 121.080 120.400 0.039 0.000 2.026 103 K HA -0.049 4.271 4.320 0.000 0.000 0.208 103 K C 2.299 178.898 176.600 -0.002 0.000 1.048 103 K CA 2.307 58.601 56.287 0.011 0.000 0.929 103 K CB -2.146 30.354 32.500 0.000 0.000 0.713 103 K HN 0.786 nan 8.250 nan 0.000 0.439 104 T N 1.018 115.576 114.554 0.006 0.000 2.684 104 T HA -0.159 4.191 4.350 0.000 0.000 0.267 104 T C 1.909 176.606 174.700 -0.006 0.000 1.036 104 T CA 1.685 63.782 62.100 -0.006 0.000 1.148 104 T CB -0.256 68.615 68.868 0.004 0.000 0.863 104 T HN 0.711 nan 8.240 nan 0.000 0.436 105 E N 0.826 121.052 120.200 0.043 0.000 2.110 105 E HA -0.141 4.209 4.350 0.000 0.000 0.193 105 E C 2.387 178.958 176.600 -0.049 0.000 0.988 105 E CA 0.996 57.439 56.400 0.073 0.000 0.804 105 E CB -0.098 29.754 29.700 0.253 0.000 0.745 105 E HN 0.594 nan 8.360 nan 0.000 0.458 106 E N 0.405 120.561 120.200 -0.075 0.000 2.106 106 E HA -0.156 4.194 4.350 0.000 0.000 0.192 106 E C 2.100 178.610 176.600 -0.149 0.000 0.984 106 E CA 0.752 57.050 56.400 -0.170 0.000 0.806 106 E CB -0.071 29.557 29.700 -0.119 0.000 0.750 106 E HN 0.223 nan 8.360 nan 0.000 0.458 107 A N 1.312 124.065 122.820 -0.111 0.000 1.902 107 A HA -0.239 4.082 4.320 0.000 0.000 0.217 107 A C 2.051 179.522 177.584 -0.189 0.000 1.181 107 A CA 1.263 53.224 52.037 -0.126 0.000 0.623 107 A CB -0.362 18.581 19.000 -0.095 0.000 0.818 107 A HN 0.174 nan 8.150 nan 0.000 0.443 108 Q N -0.683 118.994 119.800 -0.206 0.000 2.079 108 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 108 Q C 2.050 177.744 176.000 -0.511 0.000 0.974 108 Q CA 1.422 56.986 55.803 -0.398 0.000 0.840 108 Q CB -0.287 28.285 28.738 -0.277 0.000 0.898 108 Q HN 0.749 nan 8.270 nan 0.000 0.430 109 I N 0.682 121.132 120.570 -0.201 0.000 2.226 109 I HA -0.273 3.897 4.170 0.000 0.000 0.245 109 I C 2.445 178.511 176.117 -0.085 0.000 1.100 109 I CA 0.906 62.183 61.300 -0.037 0.000 1.374 109 I CB -0.400 37.512 38.000 -0.147 0.000 1.057 109 I HN 0.136 nan 8.210 nan 0.000 0.413 110 A N 0.685 123.411 122.820 -0.156 0.000 1.908 110 A HA -0.269 4.051 4.320 0.000 0.000 0.218 110 A C 1.954 179.447 177.584 -0.152 0.000 1.181 110 A CA 2.215 54.166 52.037 -0.143 0.000 0.627 110 A CB -0.655 18.260 19.000 -0.143 0.000 0.818 110 A HN 0.375 nan 8.150 nan 0.000 0.445 111 D N -0.543 119.718 120.400 -0.231 0.000 2.104 111 D HA -0.151 4.489 4.640 0.000 0.000 0.194 111 D C 1.571 177.843 176.300 -0.045 0.000 0.994 111 D CA 1.294 55.165 54.000 -0.214 0.000 0.830 111 D CB -0.519 40.075 40.800 -0.343 0.000 0.959 111 D HN 0.475 nan 8.370 nan 0.000 0.452 112 F N 1.251 121.272 119.950 0.117 0.000 2.293 112 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 112 F C 2.438 178.326 175.800 0.147 0.000 1.086 112 F CA 0.235 58.367 58.000 0.220 0.000 1.375 112 F CB -0.982 38.103 39.000 0.142 0.000 1.045 112 F HN -0.095 nan 8.300 nan 0.000 0.516 113 A N -0.036 122.887 122.820 0.171 0.000 2.172 113 A HA -0.146 4.174 4.320 0.000 0.000 0.216 113 A C 2.126 179.678 177.584 -0.054 0.000 1.154 113 A CA 0.954 53.026 52.037 0.059 0.000 0.701 113 A CB -0.711 18.269 19.000 -0.033 0.000 0.789 113 A HN 0.358 nan 8.150 nan 0.000 0.465 114 K N -1.553 118.714 120.400 -0.221 0.000 2.288 114 K HA -0.078 4.242 4.320 0.000 0.000 0.201 114 K C 0.626 176.941 176.600 -0.476 0.000 1.048 114 K CA 1.290 57.297 56.287 -0.467 0.000 0.956 114 K CB -0.143 31.904 32.500 -0.755 0.000 0.746 114 K HN 0.728 nan 8.250 nan 0.000 0.461 115 Y N -0.744 119.606 120.300 0.082 0.000 2.430 115 Y HA 0.206 4.756 4.550 -0.000 0.000 0.248 115 Y C 0.918 176.864 175.900 0.077 0.000 1.108 115 Y CA -0.219 57.927 58.100 0.076 0.000 1.264 115 Y CB 1.082 39.594 38.460 0.088 0.000 1.172 115 Y HN -0.157 nan 8.280 nan 0.000 0.520 116 T N -1.243 113.439 114.554 0.213 0.000 2.671 116 T HA 0.407 4.757 4.350 0.000 0.000 0.300 116 T C -1.090 173.723 174.700 0.189 0.000 1.238 116 T CA -0.579 61.627 62.100 0.176 0.000 1.020 116 T CB 1.297 70.262 68.868 0.161 0.000 1.503 116 T HN -0.171 nan 8.240 nan 0.000 0.497 117 T N 2.353 117.030 114.554 0.204 0.000 2.743 117 T HA 0.644 4.994 4.350 0.000 0.000 0.292 117 T C -0.421 174.444 174.700 0.275 0.000 0.972 117 T CA -0.312 61.963 62.100 0.292 0.000 0.967 117 T CB -0.113 68.914 68.868 0.265 0.000 0.926 117 T HN 0.393 nan 8.240 nan 0.000 0.459 118 I N 3.036 123.777 120.570 0.284 0.000 2.433 118 I HA 0.481 4.652 4.170 0.000 0.000 0.292 118 I C -0.575 175.663 176.117 0.202 0.000 1.001 118 I CA -1.194 60.220 61.300 0.189 0.000 1.119 118 I CB 2.076 40.137 38.000 0.101 0.000 1.289 118 I HN 0.254 nan 8.210 nan 0.000 0.438 119 V N 6.258 126.244 119.914 0.121 0.000 2.378 119 V HA 0.371 4.491 4.120 0.000 0.000 0.288 119 V C -0.193 175.875 176.094 -0.043 0.000 1.016 119 V CA -0.678 61.665 62.300 0.071 0.000 0.840 119 V CB 1.587 33.438 31.823 0.048 0.000 0.994 119 V HN 0.635 nan 8.190 nan 0.000 0.431 120 K N 3.079 123.440 120.400 -0.066 0.000 2.450 120 K HA 0.732 5.052 4.320 0.000 0.000 0.257 120 K C -0.992 175.559 176.600 -0.081 0.000 0.953 120 K CA -0.141 56.080 56.287 -0.109 0.000 0.844 120 K CB 1.515 33.929 32.500 -0.144 0.000 1.103 120 K HN 0.686 nan 8.250 nan 0.000 0.429 121 S N 1.713 117.365 115.700 -0.079 0.000 2.566 121 S HA 0.266 4.736 4.470 0.000 0.000 0.273 121 S C 0.614 175.190 174.600 -0.041 0.000 1.157 121 S CA -0.610 57.561 58.200 -0.048 0.000 0.938 121 S CB 1.730 64.907 63.200 -0.039 0.000 1.087 121 S HN 0.815 nan 8.310 nan 0.000 0.474 122 G N 1.921 110.712 108.800 -0.014 0.000 2.470 122 G HA2 -0.092 3.868 3.960 0.000 0.000 0.220 122 G HA3 -0.092 3.868 3.960 0.000 0.000 0.220 122 G C 0.470 175.370 174.900 0.001 0.000 1.121 122 G CA 0.529 45.625 45.100 -0.007 0.000 0.766 122 G HN 0.535 nan 8.290 nan 0.000 0.553 123 N N -0.436 118.278 118.700 0.023 0.000 2.352 123 N HA 0.281 5.022 4.740 0.000 0.000 0.291 123 N C 0.401 176.000 175.510 0.147 0.000 1.040 123 N CA -0.574 52.520 53.050 0.074 0.000 0.864 123 N CB 1.448 39.968 38.487 0.056 0.000 1.440 123 N HN -0.214 nan 8.380 nan 0.000 0.483 124 M N 0.836 120.620 119.600 0.306 0.000 2.383 124 M HA 0.082 4.562 4.480 0.000 0.000 0.247 124 M C 0.730 177.188 176.300 0.264 0.000 1.117 124 M CA -0.004 55.468 55.300 0.286 0.000 0.995 124 M CB -0.789 32.061 32.600 0.417 0.000 1.480 124 M HN 0.457 nan 8.290 nan 0.000 0.485 125 S N 0.955 116.832 115.700 0.295 0.000 2.531 125 S HA 0.215 4.685 4.470 0.000 0.000 0.279 125 S C 1.345 175.942 174.600 -0.004 0.000 1.305 125 S CA -0.366 57.855 58.200 0.035 0.000 1.058 125 S CB 0.701 63.840 63.200 -0.102 0.000 0.899 125 S HN 0.426 nan 8.310 nan 0.000 0.493 126 L N 4.946 126.159 121.223 -0.016 0.000 2.012 126 L HA -0.020 4.320 4.340 0.000 0.000 0.210 126 L C 2.785 179.645 176.870 -0.017 0.000 1.073 126 L CA 1.650 56.478 54.840 -0.020 0.000 0.748 126 L CB -1.047 41.004 42.059 -0.013 0.000 0.891 126 L HN 0.882 nan 8.230 nan 0.000 0.431 127 G N -0.747 108.062 108.800 0.015 0.000 2.402 127 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 127 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 127 G C 1.592 176.434 174.900 -0.097 0.000 1.162 127 G CA 0.792 45.941 45.100 0.081 0.000 0.777 127 G HN 0.185 nan 8.290 nan 0.000 0.539 128 V N 1.493 121.195 119.914 -0.353 0.000 2.358 128 V HA -0.196 3.924 4.120 0.000 0.000 0.246 128 V C 2.609 178.621 176.094 -0.136 0.000 1.047 128 V CA 1.785 63.874 62.300 -0.353 0.000 1.035 128 V CB -0.441 31.191 31.823 -0.318 0.000 0.658 128 V HN 0.386 nan 8.190 nan 0.000 0.452 129 N N 0.041 118.692 118.700 -0.081 0.000 2.142 129 N HA -0.146 4.594 4.740 0.000 0.000 0.186 129 N C 1.830 177.317 175.510 -0.039 0.000 1.023 129 N CA 1.422 54.442 53.050 -0.050 0.000 0.852 129 N CB -0.275 38.184 38.487 -0.047 0.000 0.998 129 N HN 0.339 nan 8.380 nan 0.000 0.424 130 L N 1.724 122.928 121.223 -0.032 0.000 1.990 130 L HA -0.147 4.194 4.340 0.000 0.000 0.213 130 L C 2.226 179.095 176.870 -0.001 0.000 1.072 130 L CA 1.392 56.224 54.840 -0.014 0.000 0.755 130 L CB -1.013 41.047 42.059 0.002 0.000 0.889 130 L HN 0.088 nan 8.230 nan 0.000 0.432 131 L N -0.109 121.118 121.223 0.007 0.000 2.012 131 L HA -0.134 4.206 4.340 0.000 0.000 0.210 131 L C 2.538 179.425 176.870 0.027 0.000 1.073 131 L CA 2.184 57.043 54.840 0.032 0.000 0.748 131 L CB -1.180 40.907 42.059 0.047 0.000 0.891 131 L HN 0.334 nan 8.230 nan 0.000 0.431 132 A N -0.477 122.345 122.820 0.004 0.000 1.892 132 A HA -0.318 4.002 4.320 0.000 0.000 0.218 132 A C 2.316 179.910 177.584 0.018 0.000 1.188 132 A CA 2.150 54.194 52.037 0.012 0.000 0.631 132 A CB -1.133 17.863 19.000 -0.006 0.000 0.822 132 A HN 0.712 nan 8.150 nan 0.000 0.447 133 N N -0.060 118.642 118.700 0.003 0.000 2.120 133 N HA -0.117 4.623 4.740 0.000 0.000 0.188 133 N C 1.779 177.289 175.510 -0.001 0.000 1.024 133 N CA 1.540 54.589 53.050 -0.001 0.000 0.852 133 N CB -0.172 38.307 38.487 -0.013 0.000 1.003 133 N HN 0.532 nan 8.380 nan 0.000 0.424 134 L N 0.541 121.765 121.223 0.002 0.000 2.093 134 L HA -0.091 4.249 4.340 0.000 0.000 0.208 134 L C 2.510 179.374 176.870 -0.010 0.000 1.085 134 L CA 0.516 55.348 54.840 -0.013 0.000 0.755 134 L CB -0.431 41.624 42.059 -0.007 0.000 0.904 134 L HN -0.013 nan 8.230 nan 0.000 0.435 135 V N 0.460 120.408 119.914 0.057 0.000 2.287 135 V HA -0.339 3.781 4.120 0.000 0.000 0.248 135 V C 2.634 178.808 176.094 0.133 0.000 1.053 135 V CA 2.111 64.505 62.300 0.157 0.000 1.027 135 V CB -0.523 31.410 31.823 0.183 0.000 0.646 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 K N -0.048 120.393 120.400 0.069 0.000 2.057 136 K HA -0.210 4.110 4.320 0.000 0.000 0.206 136 K C 2.390 178.996 176.600 0.010 0.000 1.050 136 K CA 1.583 57.901 56.287 0.050 0.000 0.935 136 K CB -0.148 32.370 32.500 0.030 0.000 0.715 136 K HN 0.271 nan 8.250 nan 0.000 0.439 137 R N 0.052 120.538 120.500 -0.024 0.000 2.083 137 R HA -0.128 4.212 4.340 0.000 0.000 0.237 137 R C 2.168 178.392 176.300 -0.126 0.000 1.137 137 R CA 1.590 57.653 56.100 -0.063 0.000 0.951 137 R CB -0.319 29.940 30.300 -0.068 0.000 0.851 137 R HN 0.313 nan 8.270 nan 0.000 0.434 138 A N 0.274 122.968 122.820 -0.210 0.000 1.930 138 A HA -0.066 4.254 4.320 0.000 0.000 0.217 138 A C 2.274 179.650 177.584 -0.347 0.000 1.175 138 A CA 1.576 53.338 52.037 -0.459 0.000 0.627 138 A CB -0.675 17.761 19.000 -0.940 0.000 0.815 138 A HN 0.512 nan 8.150 nan 0.000 0.443 139 A N -0.445 122.356 122.820 -0.033 0.000 1.969 139 A HA -0.104 4.216 4.320 0.000 0.000 0.218 139 A C 2.105 179.724 177.584 0.058 0.000 1.169 139 A CA 1.821 53.972 52.037 0.190 0.000 0.635 139 A CB -0.338 18.808 19.000 0.242 0.000 0.810 139 A HN 0.546 nan 8.150 nan 0.000 0.445 140 K N -0.457 119.942 120.400 -0.001 0.000 2.116 140 K HA 0.077 4.397 4.320 0.000 0.000 0.203 140 K C 2.119 178.693 176.600 -0.043 0.000 1.052 140 K CA 0.944 57.224 56.287 -0.011 0.000 0.952 140 K CB -0.237 32.254 32.500 -0.015 0.000 0.729 140 K HN 0.336 nan 8.250 nan 0.000 0.446 141 A N 1.388 124.150 122.820 -0.097 0.000 1.897 141 A HA 0.064 4.384 4.320 0.000 0.000 0.215 141 A C 0.943 178.438 177.584 -0.148 0.000 1.181 141 A CA 0.602 52.564 52.037 -0.125 0.000 0.620 141 A CB -0.324 18.575 19.000 -0.169 0.000 0.821 141 A HN 0.237 nan 8.150 nan 0.000 0.443 142 L N 1.768 122.865 121.223 -0.210 0.000 2.290 142 L HA 0.236 4.576 4.340 0.000 0.000 0.284 142 L C -0.707 176.167 176.870 0.006 0.000 1.078 142 L CA -0.959 53.741 54.840 -0.234 0.000 0.815 142 L CB 0.548 42.281 42.059 -0.544 0.000 1.162 142 L HN 0.185 nan 8.230 nan 0.000 0.435 143 D N 1.587 122.041 120.400 0.090 0.000 2.346 143 D HA -0.061 4.580 4.640 0.000 0.000 0.236 143 D C 0.732 177.157 176.300 0.208 0.000 1.259 143 D CA -0.041 54.042 54.000 0.137 0.000 0.898 143 D CB 0.577 41.461 40.800 0.140 0.000 1.178 143 D HN 0.577 nan 8.370 nan 0.000 0.457 144 D N -0.659 119.829 120.400 0.146 0.000 2.338 144 D HA -0.110 4.530 4.640 0.000 0.000 0.239 144 D C 0.376 176.750 176.300 0.122 0.000 1.095 144 D CA -0.015 54.069 54.000 0.139 0.000 0.888 144 D CB -0.440 40.412 40.800 0.087 0.000 0.899 144 D HN 0.328 nan 8.370 nan 0.000 0.525 145 D N -0.714 119.768 120.400 0.137 0.000 2.363 145 D HA -0.068 4.572 4.640 0.000 0.000 0.226 145 D C -0.277 176.001 176.300 -0.038 0.000 1.020 145 D CA -0.265 53.763 54.000 0.047 0.000 0.892 145 D CB -0.766 40.037 40.800 0.005 0.000 0.900 145 D HN 0.201 nan 8.370 nan 0.000 0.531 146 F N 1.660 121.646 119.950 0.060 0.000 2.391 146 F HA 0.236 4.763 4.527 0.000 0.000 0.359 146 F C 0.451 176.288 175.800 0.062 0.000 1.122 146 F CA -1.004 57.050 58.000 0.089 0.000 1.120 146 F CB 0.792 39.891 39.000 0.166 0.000 1.142 146 F HN -0.266 nan 8.300 nan 0.000 0.483 147 D N 4.889 125.345 120.400 0.094 0.000 2.350 147 D HA 0.234 4.874 4.640 0.000 0.000 0.249 147 D C 0.172 176.437 176.300 -0.058 0.000 1.119 147 D CA 0.213 54.223 54.000 0.016 0.000 0.886 147 D CB 1.562 42.345 40.800 -0.028 0.000 1.195 147 D HN 0.329 nan 8.370 nan 0.000 0.437 148 I N 2.637 123.110 120.570 -0.162 0.000 2.304 148 I HA 0.118 4.288 4.170 0.000 0.000 0.291 148 I C 0.470 176.402 176.117 -0.308 0.000 1.018 148 I CA -0.385 60.682 61.300 -0.388 0.000 1.260 148 I CB 0.787 38.523 38.000 -0.439 0.000 1.390 148 I HN -0.017 nan 8.210 nan 0.000 0.475 149 E N 7.425 127.444 120.200 -0.302 0.000 2.248 149 E HA 0.576 4.926 4.350 0.000 0.000 0.267 149 E C -0.825 175.632 176.600 -0.237 0.000 0.877 149 E CA -0.631 55.626 56.400 -0.239 0.000 0.759 149 E CB 3.288 32.908 29.700 -0.134 0.000 1.182 149 E HN 0.473 nan 8.360 nan 0.000 0.418 150 I N 2.872 123.272 120.570 -0.284 0.000 2.406 150 I HA 0.306 4.476 4.170 0.000 0.000 0.290 150 I C -0.949 175.167 176.117 -0.001 0.000 0.999 150 I CA -0.996 60.182 61.300 -0.203 0.000 1.124 150 I CB 1.278 39.009 38.000 -0.449 0.000 1.289 150 I HN 0.454 nan 8.210 nan 0.000 0.441 151 Y N 6.551 126.834 120.300 -0.028 0.000 2.446 151 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 151 Y C -0.916 175.007 175.900 0.039 0.000 0.984 151 Y CA -0.523 57.584 58.100 0.012 0.000 1.058 151 Y CB 1.620 40.075 38.460 -0.009 0.000 1.220 151 Y HN 0.664 nan 8.280 nan 0.000 0.455 152 E N 5.271 125.049 120.200 -0.703 0.000 2.383 152 E HA 0.505 4.855 4.350 0.000 0.000 0.275 152 E C -1.769 174.311 176.600 -0.868 0.000 0.918 152 E CA -1.035 54.978 56.400 -0.645 0.000 0.764 152 E CB 2.470 32.001 29.700 -0.281 0.000 1.252 152 E HN 0.739 nan 8.360 nan 0.000 0.449 153 M N 2.096 121.336 119.600 -0.601 0.000 2.395 153 M HA 0.544 5.024 4.480 0.000 0.000 0.307 153 M C -1.846 174.227 176.300 -0.379 0.000 1.091 153 M CA -0.351 54.736 55.300 -0.357 0.000 0.919 153 M CB 1.577 34.082 32.600 -0.159 0.000 1.662 153 M HN 0.856 nan 8.290 nan 0.000 0.440 154 H N 0.407 119.378 119.070 -0.165 0.000 2.949 154 H HA 0.429 4.985 4.556 0.000 0.000 0.356 154 H C -1.057 174.206 175.328 -0.109 0.000 1.212 154 H CA -0.532 55.445 56.048 -0.120 0.000 1.136 154 H CB 1.100 30.741 29.762 -0.203 0.000 1.869 154 H HN 0.794 nan 8.280 nan 0.000 0.556 155 H N -0.512 118.632 119.070 0.125 0.000 2.983 155 H HA 0.206 4.762 4.556 0.000 0.000 0.361 155 H C 1.045 176.407 175.328 0.057 0.000 1.145 155 H CA 0.158 56.248 56.048 0.069 0.000 1.404 155 H CB 0.497 30.298 29.762 0.064 0.000 1.356 155 H HN 0.727 nan 8.280 nan 0.000 0.612 156 A N 1.801 124.695 122.820 0.123 0.000 1.978 156 A HA -0.247 4.073 4.320 0.000 0.000 0.220 156 A C 1.744 179.345 177.584 0.028 0.000 1.170 156 A CA 1.674 53.741 52.037 0.051 0.000 0.636 156 A CB -0.507 18.533 19.000 0.067 0.000 0.810 156 A HN 0.843 nan 8.150 nan 0.000 0.448 157 N N -0.419 118.369 118.700 0.147 0.000 2.398 157 N HA 0.021 4.761 4.740 0.000 0.000 0.188 157 N C 0.416 175.927 175.510 0.002 0.000 1.122 157 N CA 0.296 53.420 53.050 0.123 0.000 0.866 157 N CB -0.099 38.524 38.487 0.227 0.000 0.970 157 N HN 0.602 nan 8.380 nan 0.000 0.462 158 K N 0.725 120.928 120.400 -0.328 0.000 2.448 158 K HA 0.054 4.374 4.320 0.000 0.000 0.278 158 K C 1.005 177.509 176.600 -0.160 0.000 1.009 158 K CA -0.043 56.038 56.287 -0.345 0.000 0.995 158 K CB 0.821 32.969 32.500 -0.587 0.000 0.917 158 K HN -0.281 nan 8.250 nan 0.000 0.481 159 V N 2.392 122.244 119.914 -0.103 0.000 2.341 159 V HA -0.072 4.048 4.120 0.000 0.000 0.240 159 V C 0.168 176.205 176.094 -0.094 0.000 1.035 159 V CA 0.950 63.207 62.300 -0.073 0.000 1.033 159 V CB -0.339 31.459 31.823 -0.041 0.000 0.678 159 V HN 0.835 nan 8.190 nan 0.000 0.464 160 D N 1.200 121.534 120.400 -0.112 0.000 2.424 160 D HA 0.372 5.012 4.640 0.000 0.000 0.244 160 D C -0.007 176.210 176.300 -0.140 0.000 1.134 160 D CA 0.659 54.590 54.000 -0.116 0.000 0.881 160 D CB 1.123 41.851 40.800 -0.119 0.000 1.191 160 D HN 0.284 nan 8.370 nan 0.000 0.445 161 S N 1.693 117.325 115.700 -0.114 0.000 2.652 161 S HA 0.431 4.901 4.470 0.000 0.000 0.273 161 S C -2.807 171.727 174.600 -0.109 0.000 1.172 161 S CA -1.227 56.908 58.200 -0.108 0.000 1.009 161 S CB 0.774 63.919 63.200 -0.091 0.000 1.094 161 S HN 0.049 nan 8.310 nan 0.000 0.471 162 P HA 0.227 nan 4.420 nan 0.000 0.270 162 P C -0.251 177.001 177.300 -0.080 0.000 1.223 162 P CA -0.307 62.745 63.100 -0.080 0.000 0.785 162 P CB 0.347 31.988 31.700 -0.098 0.000 0.923 163 S N 0.098 115.769 115.700 -0.049 0.000 2.559 163 S HA 0.069 4.539 4.470 0.000 0.000 0.282 163 S C 1.703 176.304 174.600 0.001 0.000 1.336 163 S CA 0.038 58.200 58.200 -0.064 0.000 1.037 163 S CB 0.215 63.426 63.200 0.019 0.000 0.853 163 S HN 0.646 nan 8.310 nan 0.000 0.523 164 G N 1.411 110.196 108.800 -0.026 0.000 2.469 164 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 164 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 164 G C 1.285 176.186 174.900 0.001 0.000 1.150 164 G CA 1.280 46.368 45.100 -0.020 0.000 0.763 164 G HN 0.786 nan 8.290 nan 0.000 0.561 165 T N 1.611 116.171 114.554 0.010 0.000 2.746 165 T HA 0.042 4.392 4.350 0.000 0.000 0.267 165 T C 2.833 177.499 174.700 -0.056 0.000 1.039 165 T CA 1.464 63.499 62.100 -0.109 0.000 1.142 165 T CB -0.412 68.237 68.868 -0.365 0.000 0.866 165 T HN 0.398 nan 8.240 nan 0.000 0.444 166 A N 1.484 124.389 122.820 0.141 0.000 1.917 166 A HA -0.072 4.248 4.320 0.000 0.000 0.219 166 A C 2.315 180.075 177.584 0.293 0.000 1.182 166 A CA 1.393 53.607 52.037 0.295 0.000 0.633 166 A CB -0.937 18.303 19.000 0.401 0.000 0.819 166 A HN 0.487 nan 8.150 nan 0.000 0.448 167 L N -1.414 119.901 121.223 0.153 0.000 2.046 167 L HA -0.163 4.177 4.340 0.000 0.000 0.208 167 L C 2.558 179.485 176.870 0.095 0.000 1.077 167 L CA 1.096 55.992 54.840 0.092 0.000 0.747 167 L CB -0.602 41.439 42.059 -0.031 0.000 0.896 167 L HN 0.420 nan 8.230 nan 0.000 0.432 168 L N 0.003 121.257 121.223 0.050 0.000 2.043 168 L HA -0.233 4.107 4.340 0.000 0.000 0.212 168 L C 2.340 179.238 176.870 0.047 0.000 1.075 168 L CA 1.806 56.664 54.840 0.029 0.000 0.752 168 L CB -0.413 41.642 42.059 -0.007 0.000 0.891 168 L HN 0.119 nan 8.230 nan 0.000 0.432 169 L N -1.422 119.836 121.223 0.059 0.000 2.056 169 L HA -0.073 4.267 4.340 0.000 0.000 0.207 169 L C 2.513 179.432 176.870 0.083 0.000 1.078 169 L CA 1.091 55.967 54.840 0.060 0.000 0.749 169 L CB -1.319 40.773 42.059 0.055 0.000 0.901 169 L HN 0.419 nan 8.230 nan 0.000 0.433 170 G N -0.506 108.389 108.800 0.158 0.000 2.440 170 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 170 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 170 G C 1.534 176.517 174.900 0.138 0.000 1.154 170 G CA 0.865 46.082 45.100 0.195 0.000 0.767 170 G HN 0.311 nan 8.290 nan 0.000 0.552 171 Q N 0.759 120.628 119.800 0.115 0.000 2.167 171 Q HA 0.214 4.554 4.340 0.000 0.000 0.202 171 Q C 2.583 178.618 176.000 0.058 0.000 0.970 171 Q CA 1.733 57.581 55.803 0.075 0.000 0.855 171 Q CB -0.558 28.211 28.738 0.053 0.000 0.911 171 Q HN 0.346 nan 8.270 nan 0.000 0.438 172 A N 0.509 123.362 122.820 0.056 0.000 1.883 172 A HA -0.079 4.241 4.320 0.000 0.000 0.217 172 A C 2.321 179.945 177.584 0.067 0.000 1.186 172 A CA 1.974 54.042 52.037 0.052 0.000 0.624 172 A CB -1.265 17.765 19.000 0.050 0.000 0.822 172 A HN 0.548 nan 8.150 nan 0.000 0.444 173 A N -0.226 122.638 122.820 0.073 0.000 1.902 173 A HA 0.172 4.492 4.320 0.000 0.000 0.217 173 A C 2.526 180.151 177.584 0.068 0.000 1.181 173 A CA 2.131 54.217 52.037 0.081 0.000 0.623 173 A CB -1.064 17.945 19.000 0.015 0.000 0.818 173 A HN 1.078 nan 8.150 nan 0.000 0.443 174 A N -0.178 122.677 122.820 0.059 0.000 1.877 174 A HA -0.199 4.121 4.320 0.000 0.000 0.216 174 A C 1.918 179.530 177.584 0.047 0.000 1.186 174 A CA 1.744 53.813 52.037 0.054 0.000 0.620 174 A CB -0.608 18.427 19.000 0.059 0.000 0.822 174 A HN 0.637 nan 8.150 nan 0.000 0.443 175 E N -0.802 119.425 120.200 0.044 0.000 2.058 175 E HA -0.152 4.198 4.350 0.000 0.000 0.194 175 E C 2.143 178.764 176.600 0.035 0.000 0.997 175 E CA 0.901 57.321 56.400 0.034 0.000 0.801 175 E CB -0.409 29.308 29.700 0.028 0.000 0.746 175 E HN 0.621 nan 8.360 nan 0.000 0.450 176 G N 0.922 109.749 108.800 0.046 0.000 2.422 176 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 176 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 176 G C 1.554 176.482 174.900 0.047 0.000 1.146 176 G CA 0.243 45.370 45.100 0.045 0.000 0.769 176 G HN 0.029 nan 8.290 nan 0.000 0.547 177 R N 0.184 120.718 120.500 0.056 0.000 2.310 177 R HA 0.079 4.419 4.340 0.000 0.000 0.202 177 R C 0.417 176.741 176.300 0.040 0.000 0.933 177 R CA 0.027 56.159 56.100 0.054 0.000 1.054 177 R CB -0.699 29.638 30.300 0.062 0.000 0.985 177 R HN 0.441 nan 8.270 nan 0.000 0.489 178 N N 0.957 119.678 118.700 0.034 0.000 2.725 178 N HA -0.185 4.555 4.740 0.000 0.000 0.251 178 N C -0.496 175.031 175.510 0.028 0.000 1.031 178 N CA 0.917 53.983 53.050 0.027 0.000 0.720 178 N CB -0.939 37.562 38.487 0.022 0.000 0.930 178 N HN 0.440 nan 8.380 nan 0.000 0.543 179 I N -5.282 115.307 120.570 0.032 0.000 3.264 179 I HA 0.650 4.820 4.170 0.000 0.000 0.315 179 I C -0.439 175.697 176.117 0.033 0.000 1.154 179 I CA -1.255 60.064 61.300 0.032 0.000 0.962 179 I CB 1.489 39.510 38.000 0.036 0.000 1.265 179 I HN -0.261 nan 8.210 nan 0.000 0.463 180 M N 2.733 122.352 119.600 0.032 0.000 2.129 180 M HA 0.267 4.747 4.480 0.000 0.000 0.348 180 M C 0.449 176.775 176.300 0.043 0.000 1.116 180 M CA -0.665 54.654 55.300 0.032 0.000 1.022 180 M CB 1.366 33.981 32.600 0.024 0.000 1.599 180 M HN 0.802 nan 8.290 nan 0.000 0.449 181 L N 5.716 126.970 121.223 0.051 0.000 2.043 181 L HA -0.236 4.104 4.340 0.000 0.000 0.212 181 L C 2.389 179.296 176.870 0.062 0.000 1.075 181 L CA 2.186 57.071 54.840 0.075 0.000 0.752 181 L CB -0.552 41.558 42.059 0.084 0.000 0.891 181 L HN 0.803 nan 8.230 nan 0.000 0.432 182 K N -1.600 118.821 120.400 0.034 0.000 2.209 182 K HA -0.178 4.142 4.320 0.000 0.000 0.204 182 K C 1.399 178.016 176.600 0.028 0.000 1.048 182 K CA 1.711 58.010 56.287 0.020 0.000 0.940 182 K CB -0.531 31.972 32.500 0.006 0.000 0.729 182 K HN 0.394 nan 8.250 nan 0.000 0.451 183 N N 1.074 119.794 118.700 0.033 0.000 2.424 183 N HA -0.053 4.687 4.740 0.000 0.000 0.178 183 N C 1.620 177.156 175.510 0.044 0.000 1.060 183 N CA 1.289 54.359 53.050 0.034 0.000 0.901 183 N CB 0.743 39.248 38.487 0.028 0.000 0.979 183 N HN 0.370 nan 8.380 nan 0.000 0.451 184 V N -2.367 117.582 119.914 0.058 0.000 3.556 184 V HA 0.285 4.405 4.120 0.000 0.000 0.287 184 V C 0.644 176.794 176.094 0.093 0.000 1.422 184 V CA -0.327 62.011 62.300 0.064 0.000 1.038 184 V CB -0.247 31.609 31.823 0.055 0.000 0.850 184 V HN 0.087 nan 8.190 nan 0.000 0.437 185 S N 0.959 116.733 115.700 0.125 0.000 2.548 185 S HA 0.666 5.136 4.470 0.000 0.000 0.277 185 S C -0.380 174.316 174.600 0.161 0.000 1.315 185 S CA -0.332 57.996 58.200 0.213 0.000 1.050 185 S CB 1.396 64.714 63.200 0.196 0.000 0.918 185 S HN 0.453 nan 8.310 nan 0.000 0.497 186 V N 3.262 123.297 119.914 0.203 0.000 2.482 186 V HA 0.387 4.507 4.120 0.000 0.000 0.295 186 V C -0.760 175.413 176.094 0.132 0.000 1.026 186 V CA -0.958 61.409 62.300 0.112 0.000 0.856 186 V CB 1.429 33.270 31.823 0.029 0.000 1.001 186 V HN 0.869 nan 8.190 nan 0.000 0.424 187 N N 3.097 121.837 118.700 0.067 0.000 2.455 187 N HA 0.520 5.260 4.740 0.000 0.000 0.280 187 N C 0.752 176.244 175.510 -0.030 0.000 1.055 187 N CA 0.755 53.834 53.050 0.049 0.000 0.961 187 N CB 1.545 40.032 38.487 -0.000 0.000 1.121 187 N HN 1.107 nan 8.380 nan 0.000 0.476 188 G N 2.163 110.956 108.800 -0.013 0.000 2.381 188 G HA2 -0.318 3.642 3.960 0.000 0.000 0.281 188 G HA3 -0.318 3.642 3.960 0.000 0.000 0.281 188 G C 0.947 175.730 174.900 -0.194 0.000 0.984 188 G CA -0.064 45.008 45.100 -0.047 0.000 1.339 188 G HN 0.711 nan 8.290 nan 0.000 0.485 189 R N 0.334 120.703 120.500 -0.219 0.000 2.249 189 R HA -0.082 4.258 4.340 0.000 0.000 0.230 189 R C 2.765 179.016 176.300 -0.081 0.000 1.121 189 R CA 1.166 57.109 56.100 -0.261 0.000 0.997 189 R CB -0.215 30.005 30.300 -0.134 0.000 0.867 189 R HN 0.487 nan 8.270 nan 0.000 0.465 190 S N 0.300 115.985 115.700 -0.026 0.000 2.365 190 S HA -0.140 4.330 4.470 0.000 0.000 0.225 190 S C 1.705 176.347 174.600 0.070 0.000 1.039 190 S CA 1.616 59.832 58.200 0.026 0.000 1.033 190 S CB -0.226 62.992 63.200 0.031 0.000 0.887 190 S HN 0.612 nan 8.310 nan 0.000 0.447 191 G N 0.838 109.709 108.800 0.118 0.000 3.379 191 G HA2 0.232 4.192 3.960 0.000 0.000 0.253 191 G HA3 0.232 4.192 3.960 0.000 0.000 0.253 191 G C 0.049 175.155 174.900 0.343 0.000 1.262 191 G CA -0.230 44.988 45.100 0.197 0.000 0.959 191 G HN 0.592 nan 8.290 nan 0.000 0.524 192 H N -1.420 117.660 119.070 0.016 0.000 2.907 192 H HA 0.544 5.100 4.556 0.000 0.000 0.361 192 H C -0.788 174.547 175.328 0.011 0.000 1.194 192 H CA -0.822 55.235 56.048 0.014 0.000 1.152 192 H CB 2.524 32.296 29.762 0.017 0.000 1.867 192 H HN 0.081 nan 8.280 nan 0.000 0.561 193 T N 0.181 114.810 114.554 0.124 0.000 2.896 193 T HA 0.578 4.928 4.350 0.000 0.000 0.297 193 T C -0.251 174.486 174.700 0.062 0.000 1.108 193 T CA -0.099 62.042 62.100 0.069 0.000 1.004 193 T CB 2.044 70.932 68.868 0.034 0.000 1.159 193 T HN 1.046 nan 8.240 nan 0.000 0.499 194 G N 1.589 110.415 108.800 0.044 0.000 2.587 194 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 194 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 194 G C -1.073 173.848 174.900 0.035 0.000 1.236 194 G CA -1.227 43.894 45.100 0.036 0.000 0.820 194 G HN 0.725 nan 8.290 nan 0.000 0.645 195 K N 0.366 120.781 120.400 0.024 0.000 2.518 195 K HA 0.185 4.505 4.320 0.000 0.000 0.276 195 K C 1.349 177.963 176.600 0.024 0.000 0.974 195 K CA 0.177 56.474 56.287 0.017 0.000 0.986 195 K CB 0.331 32.838 32.500 0.011 0.000 0.901 195 K HN 0.657 nan 8.250 nan 0.000 0.497 196 R N 2.113 122.622 120.500 0.014 0.000 2.570 196 R HA -0.057 4.283 4.340 0.000 0.000 0.277 196 R C -0.286 176.022 176.300 0.014 0.000 1.039 196 R CA 0.165 56.272 56.100 0.012 0.000 1.065 196 R CB 0.442 30.739 30.300 -0.005 0.000 0.964 196 R HN 0.668 nan 8.270 nan 0.000 0.428 197 E N 3.909 124.122 120.200 0.022 0.000 2.229 197 E HA 0.033 4.383 4.350 0.000 0.000 0.283 197 E C -0.777 175.833 176.600 0.016 0.000 1.030 197 E CA -0.458 55.956 56.400 0.022 0.000 0.836 197 E CB 0.906 30.626 29.700 0.033 0.000 1.068 197 E HN 0.394 nan 8.360 nan 0.000 0.401 198 K N 2.604 123.013 120.400 0.015 0.000 2.489 198 K HA 0.019 4.339 4.320 0.000 0.000 0.278 198 K C 0.837 177.449 176.600 0.021 0.000 1.000 198 K CA 1.417 57.713 56.287 0.015 0.000 1.012 198 K CB 0.177 32.687 32.500 0.016 0.000 0.903 198 K HN 0.766 nan 8.250 nan 0.000 0.485 199 G N 2.101 110.915 108.800 0.022 0.000 2.245 199 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 199 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 199 G C 0.256 175.168 174.900 0.020 0.000 0.985 199 G CA 0.717 45.833 45.100 0.027 0.000 0.625 199 G HN 0.913 nan 8.290 nan 0.000 0.536 200 T N -0.619 113.945 114.554 0.016 0.000 2.855 200 T HA 0.545 4.895 4.350 0.000 0.000 0.314 200 T C 0.451 175.141 174.700 -0.017 0.000 1.077 200 T CA 0.061 62.171 62.100 0.016 0.000 1.095 200 T CB 1.461 70.344 68.868 0.025 0.000 0.987 200 T HN 0.629 nan 8.240 nan 0.000 0.546 201 I N 1.766 122.327 120.570 -0.014 0.000 2.382 201 I HA 0.468 4.638 4.170 0.000 0.000 0.285 201 I C 0.975 177.019 176.117 -0.122 0.000 1.007 201 I CA -0.932 60.302 61.300 -0.111 0.000 1.142 201 I CB 1.357 39.299 38.000 -0.097 0.000 1.289 201 I HN 0.923 nan 8.210 nan 0.000 0.453 202 G N 5.344 114.022 108.800 -0.204 0.000 2.425 202 G HA2 0.652 4.612 3.960 0.000 0.000 0.302 202 G HA3 0.652 4.612 3.960 0.000 0.000 0.302 202 G C -1.167 173.530 174.900 -0.338 0.000 1.159 202 G CA -0.211 44.812 45.100 -0.128 0.000 0.865 202 G HN 0.381 nan 8.290 nan 0.000 0.515 203 F N 0.497 120.431 119.950 -0.027 0.000 2.536 203 F HA 0.607 5.134 4.527 0.000 0.000 0.322 203 F C 0.395 176.189 175.800 -0.009 0.000 1.144 203 F CA -0.606 57.389 58.000 -0.010 0.000 0.924 203 F CB 2.552 41.543 39.000 -0.015 0.000 1.181 203 F HN 0.652 nan 8.300 nan 0.000 0.438 204 A N 2.556 125.467 122.820 0.151 0.000 2.355 204 A HA 0.828 5.148 4.320 0.000 0.000 0.317 204 A C -1.326 176.273 177.584 0.024 0.000 1.094 204 A CA -0.561 51.549 52.037 0.123 0.000 0.764 204 A CB 0.911 20.022 19.000 0.185 0.000 1.230 204 A HN 0.828 nan 8.150 nan 0.000 0.448 205 C N 0.964 120.253 119.300 -0.018 0.000 2.482 205 C HA 0.802 5.262 4.460 0.000 0.000 0.317 205 C C 0.496 175.424 174.990 -0.104 0.000 1.197 205 C CA -0.626 58.317 59.018 -0.125 0.000 1.432 205 C CB 1.129 28.834 27.740 -0.057 0.000 2.062 205 C HN 0.884 nan 8.230 nan 0.000 0.471 206 S N 2.172 117.758 115.700 -0.190 0.000 2.503 206 S HA 0.740 5.210 4.470 0.000 0.000 0.301 206 S C -0.952 173.612 174.600 -0.060 0.000 1.087 206 S CA -0.556 57.601 58.200 -0.070 0.000 1.042 206 S CB 0.495 63.694 63.200 -0.003 0.000 1.043 206 S HN 0.711 nan 8.310 nan 0.000 0.489 207 R N 2.094 122.581 120.500 -0.022 0.000 2.532 207 R HA 0.681 5.021 4.340 0.000 0.000 0.297 207 R C -0.322 175.980 176.300 0.003 0.000 0.984 207 R CA -0.664 55.422 56.100 -0.024 0.000 0.884 207 R CB 1.308 31.584 30.300 -0.040 0.000 1.182 207 R HN 0.852 nan 8.270 nan 0.000 0.442 208 G N 0.122 108.932 108.800 0.017 0.000 2.596 208 G HA2 0.452 4.412 3.960 0.000 0.000 0.296 208 G HA3 0.452 4.412 3.960 0.000 0.000 0.296 208 G C 0.046 174.981 174.900 0.058 0.000 1.513 208 G CA 0.282 45.403 45.100 0.035 0.000 0.851 208 G HN 0.733 nan 8.290 nan 0.000 0.548 209 G N 0.516 109.353 108.800 0.061 0.000 2.574 209 G HA2 0.073 4.033 3.960 0.000 0.000 0.286 209 G HA3 0.073 4.033 3.960 0.000 0.000 0.286 209 G C 1.084 176.045 174.900 0.102 0.000 1.212 209 G CA 1.420 46.559 45.100 0.065 0.000 0.979 209 G HN 2.298 nan 8.290 nan 0.000 0.557 210 T N -2.347 112.260 114.554 0.087 0.000 3.182 210 T HA 0.535 4.885 4.350 0.000 0.000 0.277 210 T C 0.622 175.383 174.700 0.102 0.000 1.013 210 T CA 0.614 62.768 62.100 0.090 0.000 0.900 210 T CB 0.353 69.239 68.868 0.030 0.000 1.098 210 T HN 1.114 nan 8.240 nan 0.000 0.543 211 V N 3.357 123.339 119.914 0.113 0.000 2.584 211 V HA -0.003 4.117 4.120 0.000 0.000 0.303 211 V C 1.677 177.841 176.094 0.117 0.000 1.035 211 V CA -0.078 62.263 62.300 0.068 0.000 1.172 211 V CB -0.343 31.489 31.823 0.016 0.000 0.896 211 V HN 0.408 nan 8.190 nan 0.000 0.486 212 I N 3.240 123.852 120.570 0.070 0.000 2.286 212 I HA 0.114 4.284 4.170 0.000 0.000 0.245 212 I C 1.199 177.381 176.117 0.108 0.000 1.104 212 I CA 1.687 63.060 61.300 0.121 0.000 1.397 212 I CB -0.898 37.148 38.000 0.077 0.000 1.072 212 I HN 0.868 nan 8.210 nan 0.000 0.417 213 G N 1.727 110.474 108.800 -0.089 0.000 1.834 213 G HA2 0.152 4.112 3.960 0.000 0.000 0.247 213 G HA3 0.152 4.112 3.960 0.000 0.000 0.247 213 G C -1.652 173.098 174.900 -0.249 0.000 1.691 213 G CA -0.738 44.110 45.100 -0.420 0.000 0.922 213 G HN -0.055 nan 8.290 nan 0.000 0.682 214 D N 1.128 121.270 120.400 -0.430 0.000 2.217 214 D HA 0.631 5.271 4.640 0.000 0.000 0.243 214 D C -0.317 175.768 176.300 -0.358 0.000 1.054 214 D CA 0.097 53.978 54.000 -0.198 0.000 0.838 214 D CB 1.357 42.109 40.800 -0.080 0.000 1.162 214 D HN 0.480 nan 8.370 nan 0.000 0.472 215 H N -0.449 118.683 119.070 0.104 0.000 2.679 215 H HA 0.646 5.202 4.556 0.000 0.000 0.360 215 H C -0.825 174.599 175.328 0.161 0.000 1.105 215 H CA -0.657 55.473 56.048 0.137 0.000 1.196 215 H CB 1.703 31.557 29.762 0.153 0.000 1.636 215 H HN 0.047 nan 8.280 nan 0.000 0.531 216 S N 2.269 118.137 115.700 0.279 0.000 2.619 216 S HA 0.468 4.938 4.470 0.000 0.000 0.280 216 S C -0.987 173.702 174.600 0.147 0.000 1.150 216 S CA -0.607 57.715 58.200 0.204 0.000 0.978 216 S CB 0.858 64.166 63.200 0.181 0.000 1.041 216 S HN 0.375 nan 8.310 nan 0.000 0.485 217 I N 2.530 123.168 120.570 0.113 0.000 2.362 217 I HA 0.362 4.532 4.170 0.000 0.000 0.289 217 I C 0.259 176.403 176.117 0.046 0.000 0.994 217 I CA -0.042 61.272 61.300 0.024 0.000 1.158 217 I CB 1.639 39.663 38.000 0.040 0.000 1.315 217 I HN 0.414 nan 8.210 nan 0.000 0.451 218 T N 6.387 120.906 114.554 -0.058 0.000 2.795 218 T HA 0.537 4.887 4.350 0.000 0.000 0.282 218 T C -0.509 174.115 174.700 -0.126 0.000 0.980 218 T CA -0.169 61.937 62.100 0.009 0.000 1.012 218 T CB 0.293 69.158 68.868 -0.006 0.000 0.936 218 T HN 0.116 nan 8.240 nan 0.000 0.457 219 F N 2.230 122.231 119.950 0.085 0.000 2.375 219 F HA 0.580 5.107 4.527 0.000 0.000 0.361 219 F C 0.468 176.430 175.800 0.271 0.000 1.117 219 F CA -0.939 57.164 58.000 0.172 0.000 1.037 219 F CB 1.065 40.150 39.000 0.141 0.000 1.192 219 F HN 0.581 nan 8.300 nan 0.000 0.452 220 A N 3.067 126.050 122.820 0.273 0.000 2.293 220 A HA 0.773 5.093 4.320 0.000 0.000 0.312 220 A C 0.114 177.619 177.584 -0.132 0.000 1.309 220 A CA -0.308 51.786 52.037 0.094 0.000 0.839 220 A CB 0.258 19.264 19.000 0.010 0.000 1.155 220 A HN 0.833 nan 8.150 nan 0.000 0.501 221 G N 0.486 109.004 108.800 -0.470 0.000 2.971 221 G HA2 0.504 4.464 3.960 0.000 0.000 0.235 221 G HA3 0.504 4.464 3.960 0.000 0.000 0.235 221 G C -0.331 174.240 174.900 -0.547 0.000 1.351 221 G CA -0.565 43.854 45.100 -1.135 0.000 1.039 221 G HN 0.727 nan 8.290 nan 0.000 0.563 222 E N -0.147 119.753 120.200 -0.499 0.000 2.161 222 E HA 0.121 4.471 4.350 0.000 0.000 0.263 222 E C 0.293 176.809 176.600 -0.140 0.000 1.185 222 E CA 0.359 56.621 56.400 -0.230 0.000 0.938 222 E CB -1.045 28.558 29.700 -0.162 0.000 1.023 222 E HN 0.512 nan 8.360 nan 0.000 0.433 223 N N 2.748 121.389 118.700 -0.098 0.000 2.741 223 N HA -0.270 4.470 4.740 0.000 0.000 0.251 223 N C -1.277 174.225 175.510 -0.014 0.000 1.112 223 N CA 1.202 54.225 53.050 -0.045 0.000 0.750 223 N CB -0.702 37.769 38.487 -0.028 0.000 1.119 223 N HN 0.772 nan 8.380 nan 0.000 0.561 224 E N -1.068 119.125 120.200 -0.011 0.000 2.407 224 E HA 0.608 4.958 4.350 0.000 0.000 0.279 224 E C -1.123 175.548 176.600 0.119 0.000 1.012 224 E CA -1.068 55.373 56.400 0.067 0.000 0.800 224 E CB 1.903 31.681 29.700 0.130 0.000 1.276 224 E HN 0.082 nan 8.360 nan 0.000 0.452 225 R N 1.135 121.722 120.500 0.145 0.000 2.673 225 R HA 0.520 4.860 4.340 0.000 0.000 0.281 225 R C -0.924 175.485 176.300 0.181 0.000 0.991 225 R CA -0.924 55.288 56.100 0.188 0.000 0.896 225 R CB 1.761 32.126 30.300 0.108 0.000 1.201 225 R HN 0.491 nan 8.270 nan 0.000 0.457 226 I N 3.167 123.873 120.570 0.227 0.000 2.404 226 I HA 0.392 4.562 4.170 0.000 0.000 0.293 226 I C -0.463 175.782 176.117 0.214 0.000 0.992 226 I CA -0.746 60.645 61.300 0.150 0.000 1.149 226 I CB 1.936 39.961 38.000 0.041 0.000 1.315 226 I HN 0.290 nan 8.210 nan 0.000 0.446 227 V N 7.340 127.340 119.914 0.143 0.000 2.483 227 V HA 0.475 4.595 4.120 0.000 0.000 0.297 227 V C -0.228 175.940 176.094 0.124 0.000 1.027 227 V CA -0.565 61.819 62.300 0.141 0.000 0.855 227 V CB 2.258 34.130 31.823 0.083 0.000 0.995 227 V HN 0.422 nan 8.190 nan 0.000 0.424 228 L N 3.873 125.193 121.223 0.161 0.000 2.325 228 L HA 0.747 5.087 4.340 0.000 0.000 0.281 228 L C -0.070 176.884 176.870 0.141 0.000 1.004 228 L CA -0.098 54.824 54.840 0.136 0.000 0.823 228 L CB 1.909 44.063 42.059 0.158 0.000 1.236 228 L HN 0.584 nan 8.230 nan 0.000 0.415 229 S N 0.756 116.531 115.700 0.126 0.000 2.570 229 S HA 0.516 4.986 4.470 0.000 0.000 0.286 229 S C -1.357 173.350 174.600 0.177 0.000 1.099 229 S CA -0.622 57.668 58.200 0.150 0.000 0.913 229 S CB 2.121 65.384 63.200 0.106 0.000 1.085 229 S HN 0.556 nan 8.310 nan 0.000 0.480 230 H N 1.900 121.040 119.070 0.116 0.000 2.529 230 H HA 0.565 5.121 4.556 0.000 0.000 0.348 230 H C -1.551 173.844 175.328 0.112 0.000 1.079 230 H CA -0.570 55.538 56.048 0.101 0.000 1.198 230 H CB 0.743 30.567 29.762 0.103 0.000 1.521 230 H HN 0.506 nan 8.280 nan 0.000 0.514 231 I N 4.270 124.600 120.570 -0.399 0.000 2.411 231 I HA 0.294 4.464 4.170 0.000 0.000 0.284 231 I C 0.068 175.943 176.117 -0.404 0.000 1.012 231 I CA -0.728 60.418 61.300 -0.256 0.000 1.119 231 I CB 1.497 39.410 38.000 -0.147 0.000 1.261 231 I HN 0.540 nan 8.210 nan 0.000 0.448 232 A N 5.415 128.130 122.820 -0.174 0.000 2.328 232 A HA 0.280 4.600 4.320 0.000 0.000 0.284 232 A C 0.710 178.260 177.584 -0.056 0.000 1.160 232 A CA -0.178 51.817 52.037 -0.071 0.000 0.818 232 A CB 1.082 20.160 19.000 0.130 0.000 1.087 232 A HN 0.864 nan 8.150 nan 0.000 0.504 233 Q N 0.910 120.669 119.800 -0.069 0.000 2.226 233 Q HA 0.073 4.413 4.340 0.000 0.000 0.199 233 Q C -0.214 175.771 176.000 -0.025 0.000 0.945 233 Q CA 0.866 56.641 55.803 -0.046 0.000 0.861 233 Q CB 0.232 28.938 28.738 -0.054 0.000 0.953 233 Q HN 0.820 nan 8.270 nan 0.000 0.490 234 E N -0.758 119.422 120.200 -0.033 0.000 2.413 234 E HA 0.165 4.515 4.350 0.000 0.000 0.277 234 E C -0.727 175.858 176.600 -0.024 0.000 0.958 234 E CA -0.481 55.909 56.400 -0.016 0.000 0.779 234 E CB 0.986 30.674 29.700 -0.022 0.000 1.278 234 E HN 0.061 nan 8.360 nan 0.000 0.456 235 R N 0.723 121.244 120.500 0.034 0.000 2.280 235 R HA -0.059 4.281 4.340 0.000 0.000 0.207 235 R C 1.553 177.886 176.300 0.056 0.000 1.043 235 R CA 1.305 57.477 56.100 0.119 0.000 1.006 235 R CB 0.023 30.424 30.300 0.168 0.000 0.885 235 R HN 0.499 nan 8.270 nan 0.000 0.467 236 S N 0.614 116.303 115.700 -0.019 0.000 2.500 236 S HA -0.139 4.331 4.470 0.000 0.000 0.239 236 S C 1.959 176.501 174.600 -0.097 0.000 0.989 236 S CA 0.987 59.167 58.200 -0.033 0.000 0.951 236 S CB -0.675 62.507 63.200 -0.031 0.000 0.759 236 S HN 0.581 nan 8.310 nan 0.000 0.523 237 I N -2.400 118.023 120.570 -0.246 0.000 2.361 237 I HA -0.075 4.095 4.170 0.000 0.000 0.251 237 I C 1.847 177.766 176.117 -0.330 0.000 1.133 237 I CA 1.282 62.383 61.300 -0.330 0.000 1.413 237 I CB -0.784 36.961 38.000 -0.425 0.000 1.073 237 I HN 0.111 nan 8.210 nan 0.000 0.424 238 F N 2.205 122.166 119.950 0.019 0.000 2.206 238 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 238 F C 2.868 178.680 175.800 0.019 0.000 1.090 238 F CA 1.088 59.103 58.000 0.025 0.000 1.323 238 F CB -1.029 37.958 39.000 -0.021 0.000 1.028 238 F HN 0.071 nan 8.300 nan 0.000 0.492 239 A N 0.471 123.353 122.820 0.103 0.000 1.933 239 A HA -0.178 4.142 4.320 0.000 0.000 0.218 239 A C 2.103 179.728 177.584 0.069 0.000 1.175 239 A CA 1.824 53.896 52.037 0.059 0.000 0.628 239 A CB -0.760 18.243 19.000 0.005 0.000 0.814 239 A HN 0.324 nan 8.150 nan 0.000 0.444 240 N N 0.347 119.065 118.700 0.029 0.000 2.120 240 N HA -0.107 4.633 4.740 0.000 0.000 0.188 240 N C 1.854 177.390 175.510 0.044 0.000 1.024 240 N CA 1.559 54.622 53.050 0.022 0.000 0.852 240 N CB -0.913 37.567 38.487 -0.013 0.000 1.003 240 N HN 0.459 nan 8.380 nan 0.000 0.424 241 G N 0.577 109.409 108.800 0.054 0.000 2.418 241 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 241 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 241 G C 1.662 176.622 174.900 0.100 0.000 1.158 241 G CA 1.198 46.337 45.100 0.065 0.000 0.771 241 G HN 0.447 nan 8.290 nan 0.000 0.545 242 A N 0.626 123.550 122.820 0.174 0.000 1.908 242 A HA 0.016 4.336 4.320 0.000 0.000 0.218 242 A C 2.449 180.118 177.584 0.143 0.000 1.181 242 A CA 1.452 53.612 52.037 0.205 0.000 0.627 242 A CB -0.418 18.803 19.000 0.367 0.000 0.818 242 A HN 0.372 nan 8.150 nan 0.000 0.445 243 L N -1.071 120.222 121.223 0.117 0.000 2.056 243 L HA -0.156 4.184 4.340 0.000 0.000 0.207 243 L C 2.641 179.564 176.870 0.088 0.000 1.078 243 L CA 1.243 56.140 54.840 0.094 0.000 0.749 243 L CB -0.498 41.604 42.059 0.072 0.000 0.901 243 L HN 0.265 nan 8.230 nan 0.000 0.433 244 K N 0.496 120.940 120.400 0.073 0.000 2.044 244 K HA -0.204 4.116 4.320 0.000 0.000 0.210 244 K C 2.173 178.833 176.600 0.100 0.000 1.049 244 K CA 1.742 58.072 56.287 0.072 0.000 0.927 244 K CB -0.363 32.155 32.500 0.031 0.000 0.713 244 K HN 0.298 nan 8.250 nan 0.000 0.443 245 A N 1.102 123.962 122.820 0.067 0.000 1.908 245 A HA -0.152 4.168 4.320 0.000 0.000 0.218 245 A C 2.379 180.075 177.584 0.186 0.000 1.181 245 A CA 2.256 54.336 52.037 0.071 0.000 0.627 245 A CB -0.609 18.402 19.000 0.018 0.000 0.818 245 A HN 0.375 nan 8.150 nan 0.000 0.445 246 A N -0.262 122.647 122.820 0.149 0.000 1.877 246 A HA -0.060 4.260 4.320 0.000 0.000 0.216 246 A C 2.174 179.845 177.584 0.145 0.000 1.186 246 A CA 1.548 53.672 52.037 0.145 0.000 0.620 246 A CB -0.653 18.417 19.000 0.117 0.000 0.822 246 A HN 0.476 nan 8.150 nan 0.000 0.443 247 L N -2.690 118.616 121.223 0.139 0.000 2.083 247 L HA -0.191 4.149 4.340 0.000 0.000 0.209 247 L C 2.501 179.458 176.870 0.146 0.000 1.083 247 L CA 1.563 56.474 54.840 0.118 0.000 0.752 247 L CB -0.427 41.693 42.059 0.100 0.000 0.899 247 L HN 0.781 nan 8.230 nan 0.000 0.433 248 W N 0.600 121.890 121.300 -0.018 0.000 2.418 248 W HA -0.129 4.531 4.660 0.000 0.000 0.292 248 W C 2.454 178.935 176.519 -0.063 0.000 1.213 248 W CA 1.393 58.709 57.345 -0.048 0.000 1.283 248 W CB -0.007 29.400 29.460 -0.090 0.000 1.119 248 W HN 0.062 nan 8.180 nan 0.000 0.542 249 A N 0.560 123.535 122.820 0.258 0.000 1.969 249 A HA -0.183 4.137 4.320 0.000 0.000 0.218 249 A C 1.974 179.546 177.584 -0.020 0.000 1.169 249 A CA 1.787 53.880 52.037 0.093 0.000 0.635 249 A CB -0.905 18.241 19.000 0.243 0.000 0.810 249 A HN 0.394 nan 8.150 nan 0.000 0.445 250 K N 0.010 120.413 120.400 0.004 0.000 2.015 250 K HA -0.227 4.093 4.320 0.000 0.000 0.216 250 K C 0.601 177.182 176.600 -0.031 0.000 1.052 250 K CA 2.201 58.488 56.287 0.001 0.000 0.937 250 K CB -0.238 32.266 32.500 0.006 0.000 0.719 250 K HN 0.596 nan 8.250 nan 0.000 0.446 251 N N -0.505 118.147 118.700 -0.080 0.000 2.275 251 N HA 0.055 4.795 4.740 0.000 0.000 0.236 251 N C -0.830 174.588 175.510 -0.153 0.000 1.154 251 N CA -0.293 52.701 53.050 -0.093 0.000 0.866 251 N CB 0.581 39.015 38.487 -0.088 0.000 1.093 251 N HN 0.213 nan 8.380 nan 0.000 0.515 252 H N 1.392 120.268 119.070 -0.323 0.000 2.546 252 H HA 0.108 4.664 4.556 0.000 0.000 0.365 252 H C 0.320 175.508 175.328 -0.233 0.000 1.220 252 H CA -0.608 55.169 56.048 -0.452 0.000 1.386 252 H CB 0.733 29.948 29.762 -0.911 0.000 1.510 252 H HN 0.204 nan 8.280 nan 0.000 0.591 253 E N 2.244 122.195 120.200 -0.415 0.000 2.392 253 E HA 0.024 4.374 4.350 0.000 0.000 0.256 253 E C -0.358 176.349 176.600 0.179 0.000 1.145 253 E CA -0.832 55.507 56.400 -0.100 0.000 0.929 253 E CB 0.521 30.138 29.700 -0.139 0.000 0.998 253 E HN 0.531 nan 8.360 nan 0.000 0.442 254 N N -0.176 118.616 118.700 0.154 0.000 2.307 254 N HA 0.385 5.125 4.740 0.000 0.000 0.230 254 N C 0.127 175.817 175.510 0.300 0.000 1.297 254 N CA 1.160 54.332 53.050 0.203 0.000 0.884 254 N CB 0.875 39.416 38.487 0.090 0.000 1.115 254 N HN 0.786 nan 8.380 nan 0.000 0.436 255 G N -1.187 107.732 108.800 0.198 0.000 2.369 255 G HA2 0.183 4.143 3.960 0.000 0.000 0.307 255 G HA3 0.183 4.143 3.960 0.000 0.000 0.307 255 G C -2.048 172.677 174.900 -0.292 0.000 1.327 255 G CA -0.914 44.097 45.100 -0.149 0.000 0.963 255 G HN 0.474 nan 8.290 nan 0.000 0.590 256 L N 0.999 121.911 121.223 -0.517 0.000 2.276 256 L HA 0.837 5.178 4.340 0.000 0.000 0.286 256 L C -1.082 175.480 176.870 -0.514 0.000 1.024 256 L CA -1.126 53.508 54.840 -0.344 0.000 0.826 256 L CB 0.031 41.957 42.059 -0.222 0.000 1.211 256 L HN 0.538 nan 8.230 nan 0.000 0.422 257 Y N 1.897 122.210 120.300 0.021 0.000 2.621 257 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 257 Y C 0.605 176.451 175.900 -0.091 0.000 1.074 257 Y CA -0.489 57.604 58.100 -0.012 0.000 1.149 257 Y CB 2.060 40.548 38.460 0.046 0.000 1.302 257 Y HN 0.635 nan 8.280 nan 0.000 0.501 258 S N 0.007 115.724 115.700 0.028 0.000 2.751 258 S HA 0.384 4.854 4.470 0.000 0.000 0.310 258 S C 0.504 175.002 174.600 -0.170 0.000 1.128 258 S CA -0.840 57.319 58.200 -0.067 0.000 0.931 258 S CB 1.092 64.259 63.200 -0.055 0.000 1.177 258 S HN 0.604 nan 8.310 nan 0.000 0.530 259 M N 0.513 120.022 119.600 -0.152 0.000 2.374 259 M HA 0.049 4.529 4.480 0.000 0.000 0.264 259 M C 1.813 177.985 176.300 -0.213 0.000 1.067 259 M CA 1.036 56.216 55.300 -0.199 0.000 1.103 259 M CB -1.541 30.992 32.600 -0.112 0.000 1.402 259 M HN 0.664 nan 8.290 nan 0.000 0.444 260 L N -0.176 120.959 121.223 -0.147 0.000 2.042 260 L HA -0.264 4.076 4.340 0.000 0.000 0.210 260 L C 2.127 178.895 176.870 -0.171 0.000 1.076 260 L CA 1.206 55.974 54.840 -0.121 0.000 0.749 260 L CB -0.818 41.203 42.059 -0.063 0.000 0.893 260 L HN 0.321 nan 8.230 nan 0.000 0.432 261 D N -0.173 120.095 120.400 -0.221 0.000 2.117 261 D HA -0.153 4.487 4.640 0.000 0.000 0.197 261 D C 2.293 178.148 176.300 -0.742 0.000 0.987 261 D CA 1.361 55.177 54.000 -0.307 0.000 0.829 261 D CB -0.073 40.592 40.800 -0.224 0.000 0.961 261 D HN 0.171 nan 8.370 nan 0.000 0.460 262 V N 1.357 120.612 119.914 -1.098 0.000 2.490 262 V HA -0.202 3.918 4.120 0.000 0.000 0.250 262 V C 2.497 178.228 176.094 -0.604 0.000 1.061 262 V CA 1.109 62.578 62.300 -1.385 0.000 1.064 262 V CB -0.364 30.940 31.823 -0.864 0.000 0.670 262 V HN 0.174 nan 8.190 nan 0.000 0.461 263 L N 0.036 121.053 121.223 -0.344 0.000 2.492 263 L HA 0.259 4.599 4.340 0.000 0.000 0.223 263 L C 1.694 178.516 176.870 -0.079 0.000 1.132 263 L CA 0.930 55.675 54.840 -0.158 0.000 0.850 263 L CB -0.298 41.693 42.059 -0.113 0.000 0.966 263 L HN 0.547 nan 8.230 nan 0.000 0.454 264 G N 0.327 109.084 108.800 -0.071 0.000 2.132 264 G HA2 -0.257 3.703 3.960 0.000 0.000 0.228 264 G HA3 -0.257 3.703 3.960 0.000 0.000 0.228 264 G C 0.276 175.183 174.900 0.012 0.000 1.000 264 G CA -0.192 44.919 45.100 0.019 0.000 0.693 264 G HN 0.259 nan 8.290 nan 0.000 0.515 265 L N 0.405 121.620 121.223 -0.013 0.000 3.073 265 L HA 0.386 4.726 4.340 0.000 0.000 0.242 265 L C 0.532 177.405 176.870 0.005 0.000 1.317 265 L CA -0.474 54.361 54.840 -0.008 0.000 1.081 265 L CB -0.205 41.839 42.059 -0.025 0.000 1.456 265 L HN 0.147 nan 8.230 nan 0.000 0.525 266 N N 0.000 118.716 118.700 0.027 0.000 1.763 266 N HA 0.000 4.740 4.740 0.000 0.000 0.220 266 N CA 0.000 53.072 53.050 0.037 0.000 0.885 266 N CB 0.000 38.524 38.487 0.062 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667