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 3ity_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.533 176.600 -0.112 0.000 1.382 3 E CA 0.000 56.435 56.400 0.058 0.000 0.976 3 E CB 0.000 29.749 29.700 0.082 0.000 0.812 4 F N 1.091 121.053 119.950 0.019 0.000 2.460 4 F HA 0.446 4.973 4.527 -0.001 0.000 0.341 4 F C 1.300 177.123 175.800 0.038 0.000 1.130 4 F CA -1.037 56.972 58.000 0.016 0.000 0.962 4 F CB 1.550 40.556 39.000 0.010 0.000 1.171 4 F HN 0.366 nan 8.300 nan 0.000 0.436 5 R N 1.692 122.282 120.500 0.151 0.000 2.120 5 R HA 0.029 4.369 4.340 -0.001 0.000 0.234 5 R C 0.375 176.788 176.300 0.189 0.000 1.123 5 R CA 0.988 57.186 56.100 0.164 0.000 0.975 5 R CB -0.050 30.278 30.300 0.047 0.000 0.866 5 R HN 0.340 nan 8.270 nan 0.000 0.446 6 I N 1.077 121.738 120.570 0.151 0.000 2.354 6 I HA 0.245 4.415 4.170 -0.001 0.000 0.292 6 I C 0.240 176.439 176.117 0.138 0.000 0.989 6 I CA -1.688 59.691 61.300 0.131 0.000 1.188 6 I CB 1.077 39.127 38.000 0.083 0.000 1.342 6 I HN -0.079 nan 8.210 nan 0.000 0.457 7 A N 6.062 128.932 122.820 0.084 0.000 2.567 7 A HA 0.019 4.338 4.320 -0.001 0.000 0.240 7 A C 1.268 178.833 177.584 -0.032 0.000 1.053 7 A CA 0.139 52.187 52.037 0.019 0.000 0.755 7 A CB 0.045 19.049 19.000 0.007 0.000 0.978 7 A HN 0.825 nan 8.150 nan 0.000 0.507 8 Q N 1.179 120.889 119.800 -0.149 0.000 2.234 8 Q HA -0.213 4.127 4.340 -0.001 0.000 0.206 8 Q C 1.155 177.090 176.000 -0.108 0.000 0.980 8 Q CA 1.588 57.272 55.803 -0.199 0.000 0.869 8 Q CB -0.117 28.369 28.738 -0.419 0.000 0.912 8 Q HN 0.992 nan 8.270 nan 0.000 0.436 9 D N -0.041 120.307 120.400 -0.086 0.000 2.224 9 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 9 D C 1.758 178.038 176.300 -0.032 0.000 0.965 9 D CA 0.705 54.671 54.000 -0.056 0.000 0.852 9 D CB -0.354 40.417 40.800 -0.048 0.000 0.947 9 D HN 0.099 nan 8.370 nan 0.000 0.494 10 V N 0.623 120.524 119.914 -0.021 0.000 2.379 10 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 10 V C 2.831 178.924 176.094 -0.000 0.000 1.044 10 V CA 1.040 63.336 62.300 -0.006 0.000 1.036 10 V CB -0.220 31.607 31.823 0.005 0.000 0.664 10 V HN 0.110 nan 8.190 nan 0.000 0.453 11 V N 0.517 120.432 119.914 0.002 0.000 2.295 11 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 11 V C 2.739 178.832 176.094 -0.001 0.000 1.049 11 V CA 2.089 64.395 62.300 0.011 0.000 1.024 11 V CB -1.176 30.661 31.823 0.024 0.000 0.648 11 V HN 0.547 nan 8.190 nan 0.000 0.447 12 A N -0.086 122.724 122.820 -0.016 0.000 1.877 12 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 12 A C 2.425 180.001 177.584 -0.014 0.000 1.186 12 A CA 2.152 54.178 52.037 -0.019 0.000 0.620 12 A CB -0.611 18.370 19.000 -0.032 0.000 0.822 12 A HN 0.467 nan 8.150 nan 0.000 0.443 13 R N -0.534 119.957 120.500 -0.014 0.000 2.080 13 R HA -0.160 4.179 4.340 -0.001 0.000 0.236 13 R C 1.749 178.045 176.300 -0.006 0.000 1.137 13 R CA 1.733 57.827 56.100 -0.011 0.000 0.943 13 R CB -0.225 30.068 30.300 -0.010 0.000 0.846 13 R HN 0.429 nan 8.270 nan 0.000 0.431 14 E N 0.140 120.339 120.200 -0.001 0.000 2.347 14 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 14 E C 1.356 177.957 176.600 0.002 0.000 1.008 14 E CA 0.813 57.215 56.400 0.003 0.000 0.852 14 E CB -0.234 29.472 29.700 0.011 0.000 0.783 14 E HN 0.523 nan 8.360 nan 0.000 0.505 15 N N 0.543 119.242 118.700 -0.001 0.000 2.220 15 N HA -0.092 4.648 4.740 -0.001 0.000 0.182 15 N C 1.197 176.701 175.510 -0.009 0.000 1.023 15 N CA 0.646 53.693 53.050 -0.005 0.000 0.856 15 N CB 0.171 38.654 38.487 -0.007 0.000 0.997 15 N HN 0.034 nan 8.380 nan 0.000 0.429 16 D N 1.041 121.435 120.400 -0.010 0.000 2.149 16 D HA -0.174 4.466 4.640 -0.001 0.000 0.198 16 D C 1.773 178.068 176.300 -0.008 0.000 0.990 16 D CA 0.801 54.795 54.000 -0.011 0.000 0.839 16 D CB -0.197 40.596 40.800 -0.012 0.000 0.948 16 D HN 0.222 nan 8.370 nan 0.000 0.460 17 R N 0.738 121.235 120.500 -0.006 0.000 2.152 17 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 17 R C 1.356 177.654 176.300 -0.003 0.000 1.117 17 R CA 1.015 57.113 56.100 -0.004 0.000 0.981 17 R CB 0.186 30.485 30.300 -0.002 0.000 0.870 17 R HN 0.117 nan 8.270 nan 0.000 0.451 18 R N -1.411 119.087 120.500 -0.003 0.000 2.476 18 R HA 0.246 4.585 4.340 -0.001 0.000 0.276 18 R C 1.646 177.944 176.300 -0.005 0.000 0.941 18 R CA 0.358 56.457 56.100 -0.002 0.000 1.088 18 R CB 0.696 30.997 30.300 0.000 0.000 1.216 18 R HN 0.085 nan 8.270 nan 0.000 0.533 19 A N 0.961 123.776 122.820 -0.009 0.000 1.940 19 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 19 A C 2.145 179.723 177.584 -0.009 0.000 1.176 19 A CA 2.033 54.062 52.037 -0.014 0.000 0.631 19 A CB -0.461 18.528 19.000 -0.018 0.000 0.814 19 A HN 0.263 nan 8.150 nan 0.000 0.446 20 S N -0.434 115.264 115.700 -0.005 0.000 2.348 20 S HA -0.057 4.413 4.470 -0.001 0.000 0.221 20 S C 2.214 176.817 174.600 0.005 0.000 1.033 20 S CA 1.677 59.877 58.200 -0.001 0.000 1.010 20 S CB -0.514 62.685 63.200 -0.001 0.000 0.891 20 S HN 0.850 nan 8.310 nan 0.000 0.442 21 A N 1.221 124.044 122.820 0.005 0.000 1.933 21 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 21 A C 2.148 179.743 177.584 0.018 0.000 1.175 21 A CA 1.625 53.667 52.037 0.008 0.000 0.628 21 A CB -0.846 18.157 19.000 0.005 0.000 0.814 21 A HN 0.571 nan 8.150 nan 0.000 0.444 22 L N 0.042 121.275 121.223 0.016 0.000 2.046 22 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 22 L C 2.241 179.145 176.870 0.056 0.000 1.077 22 L CA 2.599 57.457 54.840 0.030 0.000 0.747 22 L CB -0.615 41.447 42.059 0.005 0.000 0.896 22 L HN 0.463 nan 8.230 nan 0.000 0.432 23 K N -0.880 119.539 120.400 0.031 0.000 2.057 23 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 23 K C 1.933 178.579 176.600 0.077 0.000 1.049 23 K CA 1.466 57.781 56.287 0.048 0.000 0.931 23 K CB -0.014 32.496 32.500 0.017 0.000 0.714 23 K HN 0.336 nan 8.250 nan 0.000 0.440 24 E N 1.197 121.425 120.200 0.047 0.000 2.051 24 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 24 E C 1.808 178.432 176.600 0.041 0.000 0.991 24 E CA 1.218 57.639 56.400 0.036 0.000 0.799 24 E CB -0.292 29.419 29.700 0.018 0.000 0.748 24 E HN 0.417 nan 8.360 nan 0.000 0.449 25 D N -0.133 120.295 120.400 0.047 0.000 2.117 25 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 25 D C 1.947 178.278 176.300 0.051 0.000 0.982 25 D CA 0.787 54.807 54.000 0.035 0.000 0.828 25 D CB -0.412 40.407 40.800 0.032 0.000 0.967 25 D HN 0.200 nan 8.370 nan 0.000 0.464 26 Y N 1.970 122.256 120.300 -0.023 0.000 2.200 26 Y HA -0.157 4.393 4.550 -0.001 0.000 0.290 26 Y C 2.189 178.076 175.900 -0.022 0.000 1.137 26 Y CA 1.585 59.671 58.100 -0.023 0.000 1.163 26 Y CB 0.080 38.529 38.460 -0.019 0.000 0.988 26 Y HN -0.039 nan 8.280 nan 0.000 0.518 27 E N -0.269 120.004 120.200 0.123 0.000 2.077 27 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 27 E C 2.352 178.928 176.600 -0.039 0.000 0.989 27 E CA 0.892 57.318 56.400 0.043 0.000 0.800 27 E CB -0.313 29.426 29.700 0.065 0.000 0.746 27 E HN 0.563 nan 8.360 nan 0.000 0.452 28 A N 1.507 124.307 122.820 -0.034 0.000 1.877 28 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 28 A C 2.190 179.720 177.584 -0.091 0.000 1.186 28 A CA 1.061 53.068 52.037 -0.051 0.000 0.620 28 A CB -0.549 18.429 19.000 -0.037 0.000 0.822 28 A HN 0.218 nan 8.150 nan 0.000 0.443 29 L N 0.243 121.388 121.223 -0.130 0.000 2.131 29 L HA -0.005 4.335 4.340 -0.001 0.000 0.210 29 L C 2.326 179.068 176.870 -0.214 0.000 1.092 29 L CA 2.162 56.898 54.840 -0.173 0.000 0.759 29 L CB -1.072 40.861 42.059 -0.211 0.000 0.903 29 L HN 0.302 nan 8.230 nan 0.000 0.435 30 G N -1.047 107.590 108.800 -0.272 0.000 2.418 30 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 30 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 30 G C 1.598 176.420 174.900 -0.130 0.000 1.158 30 G CA 0.782 45.737 45.100 -0.242 0.000 0.771 30 G HN 0.615 nan 8.290 nan 0.000 0.545 31 A N 1.108 123.871 122.820 -0.096 0.000 1.898 31 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 31 A C 2.217 179.763 177.584 -0.063 0.000 1.181 31 A CA 1.888 53.887 52.037 -0.063 0.000 0.620 31 A CB -0.612 18.360 19.000 -0.047 0.000 0.819 31 A HN 0.451 nan 8.150 nan 0.000 0.442 32 N N 0.389 119.044 118.700 -0.075 0.000 2.084 32 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 32 N C 1.765 177.234 175.510 -0.069 0.000 1.030 32 N CA 1.688 54.697 53.050 -0.068 0.000 0.849 32 N CB -0.264 38.178 38.487 -0.076 0.000 1.012 32 N HN 0.503 nan 8.380 nan 0.000 0.423 33 L N 0.746 121.917 121.223 -0.087 0.000 2.093 33 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 33 L C 2.744 179.577 176.870 -0.061 0.000 1.085 33 L CA 1.080 55.872 54.840 -0.080 0.000 0.755 33 L CB -0.525 41.471 42.059 -0.105 0.000 0.904 33 L HN 0.180 nan 8.230 nan 0.000 0.435 34 A N 0.159 122.943 122.820 -0.060 0.000 1.902 34 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 34 A C 2.359 179.923 177.584 -0.034 0.000 1.181 34 A CA 1.408 53.419 52.037 -0.043 0.000 0.623 34 A CB -0.476 18.500 19.000 -0.040 0.000 0.818 34 A HN 0.318 nan 8.150 nan 0.000 0.443 35 R N -0.892 119.587 120.500 -0.036 0.000 2.193 35 R HA -0.034 4.306 4.340 -0.001 0.000 0.229 35 R C 1.575 177.860 176.300 -0.024 0.000 1.110 35 R CA 1.210 57.294 56.100 -0.028 0.000 0.988 35 R CB -0.144 30.138 30.300 -0.029 0.000 0.871 35 R HN 0.447 nan 8.270 nan 0.000 0.458 36 R N -0.628 119.855 120.500 -0.029 0.000 2.359 36 R HA 0.115 4.454 4.340 -0.001 0.000 0.231 36 R C 0.689 176.976 176.300 -0.020 0.000 0.913 36 R CA 0.457 56.543 56.100 -0.023 0.000 1.075 36 R CB 0.845 31.128 30.300 -0.028 0.000 1.087 36 R HN 0.285 nan 8.270 nan 0.000 0.515 37 G N 0.703 109.490 108.800 -0.022 0.000 2.160 37 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.251 37 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.251 37 G C -0.109 174.777 174.900 -0.023 0.000 1.008 37 G CA 0.101 45.190 45.100 -0.020 0.000 0.724 37 G HN 0.157 nan 8.290 nan 0.000 0.514 38 V N 0.369 120.264 119.914 -0.032 0.000 2.495 38 V HA 0.545 4.664 4.120 -0.001 0.000 0.298 38 V C -0.326 175.743 176.094 -0.043 0.000 1.031 38 V CA -0.828 61.449 62.300 -0.037 0.000 0.871 38 V CB 2.002 33.797 31.823 -0.046 0.000 0.988 38 V HN 0.319 nan 8.190 nan 0.000 0.432 39 D N 3.429 123.809 120.400 -0.035 0.000 2.347 39 D HA 0.206 4.845 4.640 -0.001 0.000 0.235 39 D C 0.927 177.203 176.300 -0.039 0.000 1.149 39 D CA -0.153 53.829 54.000 -0.030 0.000 0.850 39 D CB 1.252 42.045 40.800 -0.012 0.000 1.061 39 D HN 0.533 nan 8.370 nan 0.000 0.487 40 I N 3.370 123.899 120.570 -0.067 0.000 2.335 40 I HA -0.225 3.944 4.170 -0.001 0.000 0.251 40 I C 1.520 177.635 176.117 -0.004 0.000 1.129 40 I CA 1.093 62.334 61.300 -0.097 0.000 1.402 40 I CB 0.354 38.201 38.000 -0.256 0.000 1.069 40 I HN 0.375 nan 8.210 nan 0.000 0.424 41 E N 0.959 121.183 120.200 0.040 0.000 2.110 41 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 41 E C 2.217 178.848 176.600 0.052 0.000 0.988 41 E CA 1.334 57.785 56.400 0.084 0.000 0.804 41 E CB -0.344 29.399 29.700 0.072 0.000 0.745 41 E HN 0.643 nan 8.360 nan 0.000 0.458 42 A N 0.806 123.640 122.820 0.024 0.000 1.930 42 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 42 A C 2.575 180.164 177.584 0.008 0.000 1.175 42 A CA 1.241 53.287 52.037 0.016 0.000 0.627 42 A CB -0.438 18.565 19.000 0.004 0.000 0.815 42 A HN 0.133 nan 8.150 nan 0.000 0.443 43 V N -0.478 119.430 119.914 -0.009 0.000 2.283 43 V HA -0.194 3.925 4.120 -0.001 0.000 0.243 43 V C 2.703 178.798 176.094 0.003 0.000 1.039 43 V CA 2.389 64.667 62.300 -0.035 0.000 1.016 43 V CB -1.403 30.379 31.823 -0.068 0.000 0.650 43 V HN 0.562 nan 8.190 nan 0.000 0.449 44 T N 0.769 115.352 114.554 0.048 0.000 2.720 44 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 44 T C 2.070 176.808 174.700 0.065 0.000 1.037 44 T CA 1.732 63.882 62.100 0.085 0.000 1.144 44 T CB -0.493 68.472 68.868 0.161 0.000 0.864 44 T HN 0.566 nan 8.240 nan 0.000 0.444 45 A N 1.583 124.438 122.820 0.057 0.000 1.940 45 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 45 A C 2.283 179.901 177.584 0.056 0.000 1.176 45 A CA 1.601 53.668 52.037 0.050 0.000 0.631 45 A CB -0.393 18.634 19.000 0.045 0.000 0.814 45 A HN 0.465 nan 8.150 nan 0.000 0.446 46 K N -0.658 119.785 120.400 0.070 0.000 2.116 46 K HA 0.018 4.337 4.320 -0.001 0.000 0.203 46 K C 1.857 178.579 176.600 0.203 0.000 1.052 46 K CA 1.106 57.471 56.287 0.130 0.000 0.952 46 K CB -0.245 32.336 32.500 0.134 0.000 0.729 46 K HN 0.286 nan 8.250 nan 0.000 0.446 47 V N 2.862 122.873 119.914 0.162 0.000 2.343 47 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 47 V C 2.193 178.332 176.094 0.076 0.000 1.051 47 V CA 2.105 64.513 62.300 0.180 0.000 1.036 47 V CB -0.623 31.250 31.823 0.082 0.000 0.654 47 V HN 0.474 nan 8.190 nan 0.000 0.451 48 E N 0.336 120.558 120.200 0.036 0.000 2.472 48 E HA -0.191 4.159 4.350 -0.001 0.000 0.200 48 E C 1.617 178.143 176.600 -0.122 0.000 1.046 48 E CA 0.872 57.276 56.400 0.007 0.000 0.871 48 E CB -0.180 29.545 29.700 0.042 0.000 0.806 48 E HN 0.553 nan 8.360 nan 0.000 0.533 49 K N 0.102 120.368 120.400 -0.224 0.000 2.358 49 K HA 0.133 4.453 4.320 -0.001 0.000 0.200 49 K C -0.386 175.610 176.600 -1.007 0.000 1.030 49 K CA -0.379 55.586 56.287 -0.537 0.000 1.097 49 K CB 0.312 32.700 32.500 -0.187 0.000 0.862 49 K HN 0.037 nan 8.250 nan 0.000 0.534 50 F N 1.606 121.078 119.950 -0.797 0.000 2.424 50 F HA 0.271 4.798 4.527 -0.001 0.000 0.356 50 F C -0.618 174.771 175.800 -0.686 0.000 1.110 50 F CA -0.715 56.851 58.000 -0.724 0.000 1.161 50 F CB 0.290 38.907 39.000 -0.639 0.000 1.115 50 F HN -0.226 nan 8.300 nan 0.000 0.507 51 F N 5.120 124.624 119.950 -0.742 0.000 2.546 51 F HA 0.677 5.204 4.527 -0.001 0.000 0.320 51 F C -0.578 174.920 175.800 -0.504 0.000 1.076 51 F CA -1.420 56.316 58.000 -0.440 0.000 0.928 51 F CB 1.621 40.460 39.000 -0.269 0.000 1.189 51 F HN 0.208 nan 8.300 nan 0.000 0.465 52 V N 1.935 121.853 119.914 0.007 0.000 2.686 52 V HA 0.857 4.976 4.120 -0.001 0.000 0.306 52 V C -0.706 175.419 176.094 0.051 0.000 1.065 52 V CA -0.775 61.563 62.300 0.063 0.000 0.894 52 V CB 1.532 33.448 31.823 0.155 0.000 1.004 52 V HN 1.051 nan 8.190 nan 0.000 0.424 53 A N 5.647 128.498 122.820 0.050 0.000 2.407 53 A HA 0.660 4.980 4.320 -0.001 0.000 0.248 53 A C -0.054 177.506 177.584 -0.040 0.000 1.082 53 A CA 0.200 52.233 52.037 -0.007 0.000 0.785 53 A CB 0.721 19.725 19.000 0.008 0.000 1.020 53 A HN 1.830 nan 8.150 nan 0.000 0.489 54 V N 0.317 120.179 119.914 -0.088 0.000 2.532 54 V HA 0.684 4.803 4.120 -0.001 0.000 0.295 54 V C -2.561 173.386 176.094 -0.244 0.000 1.041 54 V CA -2.441 59.774 62.300 -0.142 0.000 0.926 54 V CB 1.460 33.209 31.823 -0.124 0.000 0.992 54 V HN 0.778 nan 8.190 nan 0.000 0.457 55 P HA 0.204 nan 4.420 nan 0.000 0.287 55 P C 0.875 177.793 177.300 -0.637 0.000 1.281 55 P CA -0.020 62.491 63.100 -0.982 0.000 0.781 55 P CB 1.782 32.449 31.700 -1.722 0.000 0.903 56 S N 3.117 118.664 115.700 -0.255 0.000 2.383 56 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 56 S C 1.492 176.177 174.600 0.142 0.000 1.030 56 S CA 0.861 59.106 58.200 0.074 0.000 1.002 56 S CB -1.467 61.917 63.200 0.306 0.000 0.829 56 S HN 0.698 nan 8.310 nan 0.000 0.467 57 W N 1.584 123.008 121.300 0.207 0.000 3.077 57 W HA 0.564 5.224 4.660 -0.001 0.000 0.245 57 W C 1.651 178.228 176.519 0.097 0.000 1.316 57 W CA -0.253 57.177 57.345 0.141 0.000 1.537 57 W CB -0.627 28.982 29.460 0.248 0.000 1.131 57 W HN 0.219 nan 8.180 nan 0.000 0.695 58 G N 0.523 109.193 108.800 -0.217 0.000 2.939 58 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.210 58 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.210 58 G C 1.095 176.062 174.900 0.112 0.000 1.160 58 G CA 0.416 45.489 45.100 -0.046 0.000 0.770 58 G HN 0.228 nan 8.290 nan 0.000 0.543 59 V N 0.700 120.637 119.914 0.038 0.000 3.306 59 V HA 0.224 4.344 4.120 -0.001 0.000 0.264 59 V C 1.714 177.852 176.094 0.074 0.000 1.149 59 V CA 1.081 63.403 62.300 0.036 0.000 1.143 59 V CB -0.039 31.800 31.823 0.027 0.000 0.767 59 V HN 0.314 nan 8.190 nan 0.000 0.476 60 G N -0.720 108.136 108.800 0.093 0.000 2.434 60 G HA2 0.428 4.388 3.960 -0.001 0.000 0.330 60 G HA3 0.428 4.388 3.960 -0.001 0.000 0.330 60 G C -0.320 174.644 174.900 0.107 0.000 1.155 60 G CA -0.250 44.900 45.100 0.083 0.000 0.917 60 G HN 0.143 nan 8.290 nan 0.000 0.493 61 T N 0.653 115.265 114.554 0.096 0.000 2.888 61 T HA 0.444 4.793 4.350 -0.001 0.000 0.301 61 T C 0.965 175.717 174.700 0.086 0.000 1.001 61 T CA 0.526 62.695 62.100 0.115 0.000 1.147 61 T CB 1.027 69.963 68.868 0.113 0.000 0.931 61 T HN 0.711 nan 8.240 nan 0.000 0.541 62 G N 1.157 110.014 108.800 0.095 0.000 2.522 62 G HA2 0.723 4.682 3.960 -0.001 0.000 0.304 62 G HA3 0.723 4.682 3.960 -0.001 0.000 0.304 62 G C -0.053 174.885 174.900 0.063 0.000 1.210 62 G CA -0.405 44.730 45.100 0.059 0.000 0.960 62 G HN 0.969 nan 8.290 nan 0.000 0.497 63 G N -1.815 107.010 108.800 0.042 0.000 2.721 63 G HA2 0.725 4.685 3.960 -0.001 0.000 0.296 63 G HA3 0.725 4.685 3.960 -0.001 0.000 0.296 63 G C -0.424 174.505 174.900 0.047 0.000 1.383 63 G CA 0.355 45.480 45.100 0.042 0.000 0.788 63 G HN 1.130 nan 8.290 nan 0.000 0.500 64 T N -3.040 111.547 114.554 0.055 0.000 2.841 64 T HA 0.443 4.792 4.350 -0.001 0.000 0.276 64 T C 1.434 176.128 174.700 -0.010 0.000 1.003 64 T CA -0.157 61.983 62.100 0.066 0.000 0.995 64 T CB 1.716 70.690 68.868 0.176 0.000 1.260 64 T HN 0.783 nan 8.240 nan 0.000 0.581 65 R N -0.567 119.869 120.500 -0.106 0.000 2.237 65 R HA 0.081 4.420 4.340 -0.001 0.000 0.219 65 R C 1.239 177.344 176.300 -0.325 0.000 1.080 65 R CA 1.157 57.111 56.100 -0.244 0.000 0.995 65 R CB -0.736 29.349 30.300 -0.359 0.000 0.875 65 R HN 0.500 nan 8.270 nan 0.000 0.462 66 F N 0.974 120.925 119.950 0.002 0.000 2.335 66 F HA 0.356 4.883 4.527 -0.001 0.000 0.296 66 F C 1.114 176.872 175.800 -0.070 0.000 1.091 66 F CA 0.633 58.627 58.000 -0.010 0.000 1.399 66 F CB 0.313 39.326 39.000 0.022 0.000 1.067 66 F HN 0.245 nan 8.300 nan 0.000 0.520 67 A N -0.463 122.369 122.820 0.021 0.000 2.522 67 A HA 0.596 4.915 4.320 -0.001 0.000 0.294 67 A C -1.219 176.157 177.584 -0.346 0.000 1.001 67 A CA -0.911 50.980 52.037 -0.243 0.000 0.642 67 A CB 0.797 19.516 19.000 -0.468 0.000 1.326 67 A HN 0.053 nan 8.150 nan 0.000 0.435 68 R N 0.167 120.379 120.500 -0.480 0.000 2.575 68 R HA 0.711 5.051 4.340 -0.001 0.000 0.293 68 R C -2.071 173.962 176.300 -0.444 0.000 0.983 68 R CA -0.506 55.405 56.100 -0.315 0.000 0.887 68 R CB 0.869 31.088 30.300 -0.135 0.000 1.184 68 R HN 0.590 nan 8.270 nan 0.000 0.445 69 F N 5.685 125.665 119.950 0.051 0.000 2.366 69 F HA 0.340 4.867 4.527 -0.001 0.000 0.357 69 F C -1.607 174.220 175.800 0.045 0.000 1.107 69 F CA -2.073 55.955 58.000 0.046 0.000 1.208 69 F CB 0.951 39.980 39.000 0.048 0.000 1.464 69 F HN 0.310 nan 8.300 nan 0.000 0.501 70 P HA 0.168 nan 4.420 nan 0.000 0.268 70 P C 0.361 177.733 177.300 0.119 0.000 1.208 70 P CA 0.108 63.276 63.100 0.113 0.000 0.777 70 P CB 1.370 33.111 31.700 0.068 0.000 0.875 71 G N 0.995 109.855 108.800 0.101 0.000 2.606 71 G HA2 0.547 4.506 3.960 -0.001 0.000 0.262 71 G HA3 0.547 4.506 3.960 -0.001 0.000 0.262 71 G C -0.321 174.621 174.900 0.070 0.000 1.394 71 G CA -0.381 44.772 45.100 0.089 0.000 1.044 71 G HN 0.675 nan 8.290 nan 0.000 0.553 72 T N -3.554 111.036 114.554 0.061 0.000 2.899 72 T HA 0.461 4.810 4.350 -0.001 0.000 0.284 72 T C 1.175 175.901 174.700 0.043 0.000 1.004 72 T CA 0.702 62.828 62.100 0.044 0.000 1.043 72 T CB 1.089 69.976 68.868 0.031 0.000 1.013 72 T HN 2.168 nan 8.240 nan 0.000 0.518 73 G N 1.348 110.164 108.800 0.026 0.000 2.305 73 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.287 73 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.287 73 G C -0.057 174.868 174.900 0.043 0.000 1.036 73 G CA -0.128 44.982 45.100 0.018 0.000 0.887 73 G HN 0.882 nan 8.290 nan 0.000 0.505 74 E N 0.865 121.093 120.200 0.048 0.000 2.384 74 E HA 0.182 4.531 4.350 -0.001 0.000 0.266 74 E C -1.682 174.952 176.600 0.056 0.000 1.012 74 E CA -1.401 55.033 56.400 0.056 0.000 0.901 74 E CB 0.754 30.482 29.700 0.047 0.000 0.967 74 E HN 0.345 nan 8.360 nan 0.000 0.435 75 P HA 0.084 nan 4.420 nan 0.000 0.268 75 P C 0.089 177.427 177.300 0.064 0.000 1.204 75 P CA 0.096 63.242 63.100 0.077 0.000 0.768 75 P CB 0.776 32.530 31.700 0.091 0.000 0.842 76 R N 1.784 122.328 120.500 0.072 0.000 2.127 76 R HA 0.221 4.561 4.340 -0.001 0.000 0.217 76 R C 1.408 177.753 176.300 0.075 0.000 1.074 76 R CA 1.075 57.214 56.100 0.065 0.000 0.991 76 R CB 0.005 30.347 30.300 0.070 0.000 0.895 76 R HN 0.628 nan 8.270 nan 0.000 0.450 77 G N -0.697 108.164 108.800 0.101 0.000 2.782 77 G HA2 0.217 4.177 3.960 -0.001 0.000 0.304 77 G HA3 0.217 4.177 3.960 -0.001 0.000 0.304 77 G C -0.199 174.752 174.900 0.085 0.000 1.315 77 G CA -0.683 44.478 45.100 0.102 0.000 0.791 77 G HN -0.008 nan 8.290 nan 0.000 0.519 78 I N -0.566 120.012 120.570 0.012 0.000 2.361 78 I HA 0.043 4.213 4.170 -0.001 0.000 0.251 78 I C 2.142 178.194 176.117 -0.108 0.000 1.133 78 I CA 1.350 62.606 61.300 -0.073 0.000 1.413 78 I CB -0.378 37.498 38.000 -0.206 0.000 1.073 78 I HN 0.372 nan 8.210 nan 0.000 0.424 79 F N 0.715 120.732 119.950 0.113 0.000 2.186 79 F HA -0.148 4.379 4.527 -0.001 0.000 0.299 79 F C 2.311 178.170 175.800 0.098 0.000 1.090 79 F CA 1.438 59.500 58.000 0.103 0.000 1.307 79 F CB -0.903 38.147 39.000 0.084 0.000 1.019 79 F HN 0.105 nan 8.300 nan 0.000 0.489 80 D N 0.202 120.750 120.400 0.247 0.000 2.144 80 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 80 D C 2.109 178.503 176.300 0.156 0.000 0.978 80 D CA 1.074 55.183 54.000 0.181 0.000 0.833 80 D CB -0.240 40.644 40.800 0.141 0.000 0.961 80 D HN 0.228 nan 8.370 nan 0.000 0.470 81 K N 0.178 120.656 120.400 0.129 0.000 2.097 81 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 81 K C 2.258 178.915 176.600 0.096 0.000 1.049 81 K CA 0.563 56.914 56.287 0.106 0.000 0.933 81 K CB -0.060 32.501 32.500 0.102 0.000 0.717 81 K HN 0.155 nan 8.250 nan 0.000 0.442 82 L N 1.031 122.319 121.223 0.108 0.000 2.056 82 L HA -0.204 4.136 4.340 -0.001 0.000 0.207 82 L C 1.848 178.769 176.870 0.085 0.000 1.078 82 L CA 1.045 55.941 54.840 0.093 0.000 0.749 82 L CB -0.475 41.665 42.059 0.136 0.000 0.901 82 L HN 0.176 nan 8.230 nan 0.000 0.433 83 D N 0.192 120.673 120.400 0.136 0.000 2.123 83 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 83 D C 1.773 178.157 176.300 0.141 0.000 0.992 83 D CA 1.286 55.375 54.000 0.149 0.000 0.833 83 D CB -0.159 40.761 40.800 0.200 0.000 0.954 83 D HN 0.290 nan 8.370 nan 0.000 0.455 84 D N -0.497 119.995 120.400 0.153 0.000 2.149 84 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 84 D C 2.145 178.434 176.300 -0.017 0.000 0.972 84 D CA 0.405 54.476 54.000 0.119 0.000 0.835 84 D CB -0.493 40.402 40.800 0.159 0.000 0.966 84 D HN 0.218 nan 8.370 nan 0.000 0.476 85 C N 1.039 120.330 119.300 -0.015 0.000 2.435 85 C HA 0.027 4.487 4.460 -0.001 0.000 0.279 85 C C 2.814 177.747 174.990 -0.096 0.000 1.321 85 C CA 0.576 59.554 59.018 -0.066 0.000 1.752 85 C CB -0.965 26.741 27.740 -0.058 0.000 1.959 85 C HN 0.346 nan 8.230 nan 0.000 0.500 86 A N 0.156 122.928 122.820 -0.079 0.000 2.019 86 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 86 A C 2.229 179.736 177.584 -0.129 0.000 1.164 86 A CA 1.784 53.758 52.037 -0.104 0.000 0.644 86 A CB -0.488 18.469 19.000 -0.073 0.000 0.805 86 A HN 0.392 nan 8.150 nan 0.000 0.449 87 V N 0.114 119.929 119.914 -0.165 0.000 2.379 87 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 87 V C 2.382 178.377 176.094 -0.164 0.000 1.044 87 V CA 1.879 64.049 62.300 -0.217 0.000 1.036 87 V CB -0.612 30.960 31.823 -0.418 0.000 0.664 87 V HN 0.588 nan 8.190 nan 0.000 0.453 88 I N 0.091 120.561 120.570 -0.167 0.000 2.179 88 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 88 I C 2.642 178.695 176.117 -0.105 0.000 1.088 88 I CA 1.856 63.069 61.300 -0.146 0.000 1.357 88 I CB -0.403 37.511 38.000 -0.144 0.000 1.051 88 I HN 0.357 nan 8.210 nan 0.000 0.409 89 Q N 1.195 120.929 119.800 -0.110 0.000 2.079 89 Q HA -0.256 4.083 4.340 -0.001 0.000 0.200 89 Q C 2.140 178.091 176.000 -0.082 0.000 0.974 89 Q CA 1.783 57.525 55.803 -0.103 0.000 0.840 89 Q CB -0.413 28.239 28.738 -0.143 0.000 0.898 89 Q HN 0.479 nan 8.270 nan 0.000 0.430 90 Q N -0.555 119.192 119.800 -0.088 0.000 2.061 90 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 90 Q C 1.948 177.942 176.000 -0.010 0.000 0.984 90 Q CA 1.783 57.554 55.803 -0.052 0.000 0.846 90 Q CB -0.081 28.634 28.738 -0.039 0.000 0.902 90 Q HN 0.533 nan 8.270 nan 0.000 0.421 91 L N -0.498 120.712 121.223 -0.021 0.000 2.209 91 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 91 L C 2.527 179.396 176.870 -0.003 0.000 1.094 91 L CA 1.453 56.291 54.840 -0.003 0.000 0.790 91 L CB -0.307 41.748 42.059 -0.008 0.000 0.932 91 L HN 0.375 nan 8.230 nan 0.000 0.447 92 T N -5.046 109.500 114.554 -0.014 0.000 3.023 92 T HA 0.066 4.415 4.350 -0.001 0.000 0.249 92 T C 1.157 175.880 174.700 0.037 0.000 1.050 92 T CA -0.353 61.750 62.100 0.005 0.000 1.088 92 T CB 0.230 69.094 68.868 -0.006 0.000 0.946 92 T HN 0.099 nan 8.240 nan 0.000 0.480 93 R N 0.353 120.870 120.500 0.028 0.000 3.946 93 R HA -0.162 4.178 4.340 -0.001 0.000 0.329 93 R C 0.898 177.300 176.300 0.170 0.000 1.209 93 R CA 0.898 57.036 56.100 0.062 0.000 0.909 93 R CB -2.414 27.936 30.300 0.084 0.000 1.355 93 R HN 0.711 nan 8.270 nan 0.000 0.539 94 A N -0.202 122.703 122.820 0.141 0.000 2.431 94 A HA 0.170 4.489 4.320 -0.001 0.000 0.239 94 A C 0.894 178.586 177.584 0.181 0.000 1.230 94 A CA 0.854 53.043 52.037 0.253 0.000 0.928 94 A CB 0.443 19.540 19.000 0.162 0.000 1.006 94 A HN 0.299 nan 8.150 nan 0.000 0.520 95 T N -2.664 111.905 114.554 0.025 0.000 3.585 95 T HA 0.335 4.685 4.350 -0.001 0.000 0.252 95 T C -1.886 172.716 174.700 -0.164 0.000 1.382 95 T CA -0.963 61.103 62.100 -0.056 0.000 1.584 95 T CB 0.943 69.776 68.868 -0.058 0.000 0.892 95 T HN 0.098 nan 8.240 nan 0.000 0.671 96 P HA 0.018 nan 4.420 nan 0.000 0.226 96 P C -0.239 176.875 177.300 -0.311 0.000 1.153 96 P CA 0.503 63.386 63.100 -0.363 0.000 0.777 96 P CB 0.228 31.565 31.700 -0.606 0.000 0.794 97 N N -0.241 118.308 118.700 -0.252 0.000 2.314 97 N HA 0.322 5.062 4.740 -0.001 0.000 0.304 97 N C -0.872 174.544 175.510 -0.156 0.000 1.073 97 N CA -0.604 52.313 53.050 -0.221 0.000 0.822 97 N CB 2.766 41.155 38.487 -0.164 0.000 1.280 97 N HN -0.242 nan 8.380 nan 0.000 0.489 98 V N 0.753 120.573 119.914 -0.156 0.000 2.513 98 V HA 0.371 4.490 4.120 -0.001 0.000 0.299 98 V C 0.272 176.429 176.094 0.105 0.000 1.035 98 V CA -0.633 61.639 62.300 -0.045 0.000 0.889 98 V CB 1.823 33.625 31.823 -0.034 0.000 0.988 98 V HN 0.573 nan 8.190 nan 0.000 0.440 99 S N 4.743 120.500 115.700 0.095 0.000 2.457 99 S HA 0.648 5.118 4.470 -0.001 0.000 0.289 99 S C -0.300 174.511 174.600 0.352 0.000 1.163 99 S CA -0.435 57.890 58.200 0.209 0.000 1.078 99 S CB 0.487 63.805 63.200 0.196 0.000 0.987 99 S HN 0.476 nan 8.310 nan 0.000 0.482 100 L N 3.440 124.875 121.223 0.354 0.000 2.399 100 L HA 0.493 4.833 4.340 -0.001 0.000 0.265 100 L C 0.204 177.315 176.870 0.402 0.000 1.089 100 L CA -0.733 54.332 54.840 0.375 0.000 0.802 100 L CB 0.673 42.845 42.059 0.188 0.000 1.180 100 L HN 0.555 nan 8.230 nan 0.000 0.454 101 H N 2.926 122.204 119.070 0.347 0.000 2.547 101 H HA 0.457 5.012 4.556 -0.001 0.000 0.342 101 H C -1.061 174.286 175.328 0.032 0.000 1.048 101 H CA -0.565 55.551 56.048 0.114 0.000 1.204 101 H CB 1.758 31.537 29.762 0.029 0.000 1.493 101 H HN 0.220 nan 8.280 nan 0.000 0.511 102 I N 6.882 127.481 120.570 0.048 0.000 2.412 102 I HA 0.193 4.363 4.170 -0.001 0.000 0.296 102 I C -1.625 174.521 176.117 0.049 0.000 0.987 102 I CA -2.692 58.645 61.300 0.063 0.000 1.180 102 I CB 1.808 39.810 38.000 0.004 0.000 1.340 102 I HN 0.466 nan 8.210 nan 0.000 0.455 103 P HA -0.030 nan 4.420 nan 0.000 0.249 103 P C 1.143 178.553 177.300 0.183 0.000 1.229 103 P CA 0.434 63.584 63.100 0.083 0.000 0.788 103 P CB 0.225 31.970 31.700 0.075 0.000 1.072 104 W N 2.031 123.386 121.300 0.092 0.000 2.304 104 W HA -0.133 4.527 4.660 -0.001 0.000 0.315 104 W C 1.071 177.637 176.519 0.079 0.000 1.233 104 W CA 1.245 58.635 57.345 0.075 0.000 1.261 104 W CB -1.751 27.754 29.460 0.076 0.000 1.150 104 W HN 0.123 nan 8.180 nan 0.000 0.494 105 D N -0.340 120.258 120.400 0.330 0.000 2.342 105 D HA 0.014 4.654 4.640 -0.001 0.000 0.221 105 D C 0.432 176.771 176.300 0.066 0.000 1.101 105 D CA 0.123 54.228 54.000 0.174 0.000 0.837 105 D CB -0.274 40.638 40.800 0.186 0.000 0.938 105 D HN 0.074 nan 8.370 nan 0.000 0.508 106 K N 1.238 121.690 120.400 0.087 0.000 2.472 106 K HA 0.277 4.596 4.320 -0.001 0.000 0.280 106 K C -0.430 176.188 176.600 0.029 0.000 1.028 106 K CA 0.107 56.421 56.287 0.045 0.000 1.045 106 K CB 0.336 32.873 32.500 0.061 0.000 0.902 106 K HN 0.066 nan 8.250 nan 0.000 0.478 107 A N 3.610 126.435 122.820 0.008 0.000 2.544 107 A HA 0.154 4.473 4.320 -0.001 0.000 0.291 107 A C -1.620 175.997 177.584 0.054 0.000 1.055 107 A CA -0.904 51.160 52.037 0.046 0.000 0.651 107 A CB 0.658 19.649 19.000 -0.013 0.000 1.296 107 A HN 0.791 nan 8.150 nan 0.000 0.431 108 D N 1.093 121.565 120.400 0.120 0.000 2.455 108 D HA 0.258 4.898 4.640 -0.001 0.000 0.265 108 D C -1.450 174.893 176.300 0.071 0.000 1.284 108 D CA -0.596 53.461 54.000 0.095 0.000 0.944 108 D CB 0.663 41.535 40.800 0.120 0.000 1.121 108 D HN 0.130 nan 8.370 nan 0.000 0.525 109 P HA -0.217 nan 4.420 nan 0.000 0.217 109 P C 0.802 178.099 177.300 -0.005 0.000 1.151 109 P CA 1.553 64.625 63.100 -0.046 0.000 0.849 109 P CB 0.162 31.831 31.700 -0.053 0.000 0.787 110 K N -0.317 120.103 120.400 0.034 0.000 2.097 110 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 110 K C 2.006 178.664 176.600 0.096 0.000 1.049 110 K CA 1.294 57.614 56.287 0.054 0.000 0.933 110 K CB -0.324 32.203 32.500 0.045 0.000 0.717 110 K HN 0.321 nan 8.250 nan 0.000 0.442 111 E N 0.816 121.101 120.200 0.141 0.000 2.158 111 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 111 E C 2.072 178.872 176.600 0.334 0.000 0.982 111 E CA 0.536 57.065 56.400 0.215 0.000 0.823 111 E CB -0.019 29.838 29.700 0.262 0.000 0.766 111 E HN 0.214 nan 8.360 nan 0.000 0.468 112 L N 1.056 122.438 121.223 0.265 0.000 1.994 112 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 112 L C 2.574 179.634 176.870 0.318 0.000 1.071 112 L CA 1.136 56.099 54.840 0.206 0.000 0.745 112 L CB -0.400 41.575 42.059 -0.140 0.000 0.892 112 L HN 0.024 nan 8.230 nan 0.000 0.431 113 K N 0.569 121.094 120.400 0.208 0.000 2.063 113 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 113 K C 2.009 178.756 176.600 0.245 0.000 1.048 113 K CA 1.670 58.148 56.287 0.319 0.000 0.928 113 K CB -0.447 32.154 32.500 0.170 0.000 0.713 113 K HN 0.256 nan 8.250 nan 0.000 0.442 114 A N 0.472 123.401 122.820 0.182 0.000 1.902 114 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 114 A C 2.206 179.874 177.584 0.140 0.000 1.181 114 A CA 1.914 54.030 52.037 0.131 0.000 0.623 114 A CB -0.577 18.484 19.000 0.102 0.000 0.818 114 A HN 0.296 nan 8.150 nan 0.000 0.443 115 R N -0.011 120.615 120.500 0.211 0.000 2.092 115 R HA -0.031 4.308 4.340 -0.001 0.000 0.231 115 R C 2.163 178.551 176.300 0.148 0.000 1.119 115 R CA 1.754 57.979 56.100 0.209 0.000 0.970 115 R CB -1.327 29.195 30.300 0.370 0.000 0.864 115 R HN 0.412 nan 8.270 nan 0.000 0.440 116 G N 0.344 109.253 108.800 0.181 0.000 2.421 116 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 116 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 116 G C 1.004 175.868 174.900 -0.060 0.000 1.171 116 G CA 1.004 46.096 45.100 -0.013 0.000 0.775 116 G HN 0.344 nan 8.290 nan 0.000 0.543 117 D N 1.200 121.603 120.400 0.005 0.000 2.123 117 D HA -0.093 4.547 4.640 -0.001 0.000 0.196 117 D C 2.809 179.087 176.300 -0.038 0.000 0.992 117 D CA 1.311 55.298 54.000 -0.022 0.000 0.833 117 D CB -0.415 40.394 40.800 0.015 0.000 0.954 117 D HN 0.331 nan 8.370 nan 0.000 0.455 118 A N 0.645 123.460 122.820 -0.009 0.000 1.969 118 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 118 A C 2.285 179.832 177.584 -0.062 0.000 1.169 118 A CA 0.787 52.812 52.037 -0.020 0.000 0.635 118 A CB -0.556 18.453 19.000 0.014 0.000 0.810 118 A HN 0.207 nan 8.150 nan 0.000 0.445 119 L N -1.336 119.847 121.223 -0.066 0.000 2.558 119 L HA 0.217 4.556 4.340 -0.001 0.000 0.225 119 L C 1.492 178.259 176.870 -0.171 0.000 1.128 119 L CA 0.466 55.242 54.840 -0.108 0.000 0.868 119 L CB -0.128 41.892 42.059 -0.064 0.000 1.006 119 L HN 0.560 nan 8.230 nan 0.000 0.454 120 G N 1.066 109.765 108.800 -0.168 0.000 2.182 120 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 120 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 120 G C -0.175 174.591 174.900 -0.223 0.000 1.042 120 G CA -0.106 44.877 45.100 -0.194 0.000 0.775 120 G HN 0.224 nan 8.290 nan 0.000 0.501 121 L N -0.267 120.808 121.223 -0.246 0.000 2.346 121 L HA 0.810 5.150 4.340 -0.001 0.000 0.274 121 L C 0.960 177.549 176.870 -0.469 0.000 1.007 121 L CA -0.561 54.075 54.840 -0.340 0.000 0.818 121 L CB 2.039 43.890 42.059 -0.347 0.000 1.284 121 L HN 0.233 nan 8.230 nan 0.000 0.424 122 G N 0.668 109.180 108.800 -0.481 0.000 2.601 122 G HA2 0.712 4.672 3.960 -0.001 0.000 0.317 122 G HA3 0.712 4.672 3.960 -0.001 0.000 0.317 122 G C -1.499 173.001 174.900 -0.666 0.000 1.246 122 G CA -0.380 44.436 45.100 -0.474 0.000 1.012 122 G HN 0.246 nan 8.290 nan 0.000 0.494 123 F N -0.544 119.370 119.950 -0.060 0.000 2.482 123 F HA 0.420 4.947 4.527 -0.001 0.000 0.331 123 F C 0.322 176.083 175.800 -0.065 0.000 1.115 123 F CA -0.664 57.309 58.000 -0.045 0.000 0.955 123 F CB 2.360 41.346 39.000 -0.022 0.000 1.136 123 F HN 0.512 nan 8.300 nan 0.000 0.452 124 D N 0.921 121.394 120.400 0.121 0.000 2.481 124 D HA 0.662 5.302 4.640 -0.001 0.000 0.283 124 D C -0.378 175.947 176.300 0.042 0.000 1.192 124 D CA -0.331 53.698 54.000 0.047 0.000 1.100 124 D CB 0.732 41.560 40.800 0.047 0.000 1.166 124 D HN 0.634 nan 8.370 nan 0.000 0.584 125 A N 0.478 123.333 122.820 0.060 0.000 2.540 125 A HA 0.225 4.544 4.320 -0.001 0.000 0.239 125 A C -0.021 177.627 177.584 0.107 0.000 1.061 125 A CA 0.111 52.182 52.037 0.056 0.000 0.758 125 A CB -0.070 19.063 19.000 0.223 0.000 0.991 125 A HN 0.426 nan 8.150 nan 0.000 0.502 126 M N 2.239 121.879 119.600 0.067 0.000 2.241 126 M HA 0.206 4.685 4.480 -0.001 0.000 0.335 126 M C 0.020 176.364 176.300 0.073 0.000 1.122 126 M CA 0.153 55.510 55.300 0.094 0.000 1.164 126 M CB 0.229 32.905 32.600 0.126 0.000 1.459 126 M HN 0.658 nan 8.290 nan 0.000 0.461 127 N N 1.090 119.763 118.700 -0.045 0.000 2.399 127 N HA 0.301 5.041 4.740 -0.001 0.000 0.280 127 N C -0.792 174.470 175.510 -0.414 0.000 1.008 127 N CA -0.211 52.688 53.050 -0.252 0.000 0.894 127 N CB 1.794 39.967 38.487 -0.523 0.000 1.273 127 N HN 0.638 nan 8.380 nan 0.000 0.486 128 S N 1.623 117.214 115.700 -0.181 0.000 2.632 128 S HA 0.336 4.805 4.470 -0.001 0.000 0.267 128 S C 0.012 174.606 174.600 -0.010 0.000 1.276 128 S CA -0.681 57.510 58.200 -0.015 0.000 0.998 128 S CB 1.508 64.744 63.200 0.061 0.000 0.953 128 S HN 0.565 nan 8.310 nan 0.000 0.547 129 N N 0.594 119.312 118.700 0.030 0.000 2.609 129 N HA 0.250 4.990 4.740 -0.001 0.000 0.268 129 N C -0.677 174.382 175.510 -0.752 0.000 1.106 129 N CA -0.370 52.368 53.050 -0.521 0.000 0.823 129 N CB 1.367 39.379 38.487 -0.792 0.000 1.263 129 N HN 0.849 nan 8.380 nan 0.000 0.533 130 T N 0.072 114.244 114.554 -0.637 0.000 3.380 130 T HA 0.219 4.569 4.350 -0.001 0.000 0.289 130 T C 0.454 174.801 174.700 -0.587 0.000 1.012 130 T CA -0.478 61.115 62.100 -0.845 0.000 0.944 130 T CB -1.197 67.062 68.868 -1.015 0.000 1.172 130 T HN 0.271 nan 8.240 nan 0.000 0.502 131 F N 0.470 120.255 119.950 -0.275 0.000 2.661 131 F HA 0.655 5.181 4.527 -0.001 0.000 0.306 131 F C 0.142 175.928 175.800 -0.023 0.000 1.094 131 F CA -1.055 56.829 58.000 -0.193 0.000 1.254 131 F CB -0.172 38.666 39.000 -0.270 0.000 1.040 131 F HN 0.298 nan 8.300 nan 0.000 0.562 132 S N -1.240 114.368 115.700 -0.154 0.000 2.570 132 S HA 0.487 4.957 4.470 -0.001 0.000 0.270 132 S C -1.722 172.875 174.600 -0.004 0.000 1.149 132 S CA -0.951 57.241 58.200 -0.014 0.000 0.837 132 S CB 2.043 65.236 63.200 -0.012 0.000 1.124 132 S HN 0.006 nan 8.310 nan 0.000 0.465 133 D N 1.263 121.660 120.400 -0.005 0.000 2.198 133 D HA 0.689 5.328 4.640 -0.001 0.000 0.245 133 D C 0.105 176.369 176.300 -0.061 0.000 1.079 133 D CA 0.018 53.974 54.000 -0.075 0.000 0.854 133 D CB 1.679 42.416 40.800 -0.106 0.000 1.148 133 D HN 0.852 nan 8.370 nan 0.000 0.456 134 A N 2.916 125.682 122.820 -0.089 0.000 2.282 134 A HA 0.632 4.952 4.320 -0.001 0.000 0.319 134 A C -2.334 175.221 177.584 -0.048 0.000 1.121 134 A CA -1.395 50.613 52.037 -0.048 0.000 0.836 134 A CB 0.189 19.157 19.000 -0.053 0.000 1.146 134 A HN 0.331 nan 8.150 nan 0.000 0.494 135 P HA 0.278 nan 4.420 nan 0.000 0.264 135 P C 0.918 178.195 177.300 -0.037 0.000 1.193 135 P CA 1.908 64.996 63.100 -0.021 0.000 0.763 135 P CB 0.577 32.278 31.700 0.001 0.000 0.810 136 G N 1.876 110.645 108.800 -0.051 0.000 2.184 136 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.264 136 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.264 136 G C 0.320 175.164 174.900 -0.092 0.000 0.975 136 G CA -0.050 45.013 45.100 -0.062 0.000 0.642 136 G HN 0.660 nan 8.290 nan 0.000 0.536 137 Q N 0.225 119.957 119.800 -0.114 0.000 2.274 137 Q HA 0.520 4.859 4.340 -0.001 0.000 0.280 137 Q C 1.784 177.656 176.000 -0.214 0.000 1.047 137 Q CA 0.667 56.370 55.803 -0.166 0.000 0.907 137 Q CB 0.641 29.249 28.738 -0.217 0.000 1.171 137 Q HN 0.728 nan 8.270 nan 0.000 0.381 138 A N 5.363 128.032 122.820 -0.252 0.000 1.873 138 A HA -0.098 4.222 4.320 -0.001 0.000 0.215 138 A C 0.262 177.483 177.584 -0.605 0.000 1.186 138 A CA 1.106 52.893 52.037 -0.417 0.000 0.616 138 A CB -0.075 18.644 19.000 -0.468 0.000 0.823 138 A HN 0.818 nan 8.150 nan 0.000 0.442 139 H N -0.706 118.226 119.070 -0.230 0.000 2.489 139 H HA 0.431 4.986 4.556 -0.001 0.000 0.343 139 H C -0.571 174.495 175.328 -0.437 0.000 1.086 139 H CA -0.473 55.411 56.048 -0.272 0.000 1.198 139 H CB 1.507 31.115 29.762 -0.257 0.000 1.490 139 H HN 0.267 nan 8.280 nan 0.000 0.504 140 S N 1.672 117.250 115.700 -0.203 0.000 2.580 140 S HA 0.077 4.546 4.470 -0.001 0.000 0.274 140 S C 0.080 174.562 174.600 -0.197 0.000 1.329 140 S CA -0.358 57.691 58.200 -0.251 0.000 1.036 140 S CB 0.270 63.407 63.200 -0.105 0.000 0.919 140 S HN 0.455 nan 8.310 nan 0.000 0.515 141 Y N 2.482 122.772 120.300 -0.018 0.000 2.571 141 Y HA 0.315 4.864 4.550 -0.001 0.000 0.275 141 Y C 1.783 177.687 175.900 0.008 0.000 1.179 141 Y CA -0.537 57.574 58.100 0.019 0.000 1.242 141 Y CB -0.454 37.980 38.460 -0.043 0.000 1.126 141 Y HN 0.735 nan 8.280 nan 0.000 0.524 142 K N 0.020 120.438 120.400 0.031 0.000 2.074 142 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 142 K C 0.226 176.673 176.600 -0.255 0.000 1.048 142 K CA 1.912 58.076 56.287 -0.206 0.000 0.926 142 K CB -0.162 32.050 32.500 -0.479 0.000 0.713 142 K HN 0.302 nan 8.250 nan 0.000 0.444 143 Y N -0.170 120.238 120.300 0.180 0.000 2.625 143 Y HA 0.349 4.898 4.550 -0.001 0.000 0.285 143 Y C 0.597 176.500 175.900 0.006 0.000 1.168 143 Y CA 0.118 58.245 58.100 0.044 0.000 1.250 143 Y CB 0.988 39.397 38.460 -0.084 0.000 1.130 143 Y HN 0.306 nan 8.280 nan 0.000 0.526 144 G N -0.586 108.374 108.800 0.267 0.000 2.371 144 G HA2 0.183 4.142 3.960 -0.001 0.000 0.663 144 G HA3 0.183 4.142 3.960 -0.001 0.000 0.663 144 G C 0.032 175.134 174.900 0.336 0.000 1.311 144 G CA -0.243 44.986 45.100 0.214 0.000 0.985 144 G HN 0.311 nan 8.290 nan 0.000 0.566 145 S N -1.206 114.572 115.700 0.130 0.000 3.799 145 S HA 0.356 4.826 4.470 -0.001 0.000 0.170 145 S C 2.036 176.660 174.600 0.041 0.000 0.840 145 S CA 0.599 58.784 58.200 -0.025 0.000 1.025 145 S CB -0.237 62.612 63.200 -0.584 0.000 1.455 145 S HN 0.920 nan 8.310 nan 0.000 0.804 146 L N 2.814 124.020 121.223 -0.029 0.000 2.265 146 L HA 0.068 4.407 4.340 -0.001 0.000 0.215 146 L C 2.144 179.061 176.870 0.077 0.000 1.117 146 L CA 1.425 56.261 54.840 -0.008 0.000 0.782 146 L CB -0.459 41.550 42.059 -0.083 0.000 0.914 146 L HN 0.710 nan 8.230 nan 0.000 0.441 147 S N -3.288 112.503 115.700 0.151 0.000 2.578 147 S HA 0.049 4.519 4.470 -0.001 0.000 0.231 147 S C 0.696 175.389 174.600 0.154 0.000 0.994 147 S CA -0.600 57.704 58.200 0.173 0.000 0.956 147 S CB -0.285 63.044 63.200 0.215 0.000 0.870 147 S HN 0.298 nan 8.310 nan 0.000 0.494 148 H N 2.929 122.048 119.070 0.081 0.000 2.948 148 H HA 0.050 4.606 4.556 -0.001 0.000 0.351 148 H C 1.632 176.995 175.328 0.059 0.000 1.079 148 H CA 1.698 57.800 56.048 0.092 0.000 1.407 148 H CB 1.440 31.270 29.762 0.114 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 1.038 115.627 114.554 0.057 0.000 2.962 149 T HA -0.163 4.186 4.350 -0.001 0.000 0.270 149 T C 0.915 175.732 174.700 0.195 0.000 1.088 149 T CA 0.676 62.833 62.100 0.095 0.000 1.127 149 T CB -0.076 68.782 68.868 -0.016 0.000 0.883 149 T HN 0.437 nan 8.240 nan 0.000 0.493 150 N N 1.006 119.972 118.700 0.444 0.000 2.408 150 N HA 0.548 5.287 4.740 -0.001 0.000 0.257 150 N C 1.124 176.633 175.510 -0.002 0.000 1.064 150 N CA 0.309 53.441 53.050 0.138 0.000 0.952 150 N CB 1.070 39.562 38.487 0.009 0.000 1.093 150 N HN 0.207 nan 8.380 nan 0.000 0.490 151 A N 4.091 126.895 122.820 -0.027 0.000 1.892 151 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 151 A C 2.115 179.631 177.584 -0.113 0.000 1.188 151 A CA 2.081 54.089 52.037 -0.049 0.000 0.631 151 A CB -1.254 17.723 19.000 -0.038 0.000 0.822 151 A HN 0.782 nan 8.150 nan 0.000 0.447 152 A N -1.241 121.458 122.820 -0.202 0.000 1.978 152 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 152 A C 2.280 179.619 177.584 -0.408 0.000 1.170 152 A CA 2.341 54.190 52.037 -0.313 0.000 0.636 152 A CB -1.160 17.560 19.000 -0.467 0.000 0.810 152 A HN 0.472 nan 8.150 nan 0.000 0.448 153 T N -0.470 113.804 114.554 -0.467 0.000 2.812 153 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 153 T C 2.050 176.723 174.700 -0.044 0.000 1.042 153 T CA 1.291 63.201 62.100 -0.317 0.000 1.140 153 T CB -0.198 68.330 68.868 -0.567 0.000 0.870 153 T HN 0.524 nan 8.240 nan 0.000 0.445 154 R N 1.210 121.688 120.500 -0.037 0.000 2.081 154 R HA 0.050 4.390 4.340 -0.001 0.000 0.235 154 R C 2.858 179.158 176.300 0.000 0.000 1.131 154 R CA 1.279 57.388 56.100 0.014 0.000 0.960 154 R CB -0.552 29.756 30.300 0.013 0.000 0.856 154 R HN 0.356 nan 8.270 nan 0.000 0.436 155 A N 1.274 124.080 122.820 -0.023 0.000 1.908 155 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 155 A C 2.144 179.740 177.584 0.020 0.000 1.181 155 A CA 1.517 53.545 52.037 -0.014 0.000 0.627 155 A CB -0.549 18.436 19.000 -0.027 0.000 0.818 155 A HN 0.406 nan 8.150 nan 0.000 0.445 156 Q N -0.595 119.234 119.800 0.049 0.000 2.084 156 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 156 Q C 2.166 178.260 176.000 0.157 0.000 0.978 156 Q CA 1.537 57.405 55.803 0.108 0.000 0.844 156 Q CB -0.329 28.494 28.738 0.142 0.000 0.898 156 Q HN 0.603 nan 8.270 nan 0.000 0.426 157 A N -0.027 122.889 122.820 0.160 0.000 1.898 157 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 157 A C 2.203 179.818 177.584 0.051 0.000 1.181 157 A CA 1.396 53.486 52.037 0.089 0.000 0.620 157 A CB -0.681 18.290 19.000 -0.050 0.000 0.819 157 A HN 0.299 nan 8.150 nan 0.000 0.442 158 V N 0.132 120.054 119.914 0.013 0.000 2.295 158 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 158 V C 2.649 178.734 176.094 -0.015 0.000 1.049 158 V CA 2.442 64.729 62.300 -0.022 0.000 1.024 158 V CB -0.681 31.119 31.823 -0.037 0.000 0.648 158 V HN 0.700 nan 8.190 nan 0.000 0.447 159 E N -0.050 120.157 120.200 0.011 0.000 2.085 159 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 159 E C 2.217 178.819 176.600 0.004 0.000 0.994 159 E CA 1.765 58.165 56.400 0.001 0.000 0.801 159 E CB -0.536 29.175 29.700 0.019 0.000 0.743 159 E HN 0.759 nan 8.360 nan 0.000 0.453 160 H N 0.145 119.200 119.070 -0.024 0.000 2.353 160 H HA -0.072 4.483 4.556 -0.001 0.000 0.300 160 H C 1.662 176.954 175.328 -0.060 0.000 1.090 160 H CA 1.668 57.697 56.048 -0.033 0.000 1.327 160 H CB -0.006 29.748 29.762 -0.013 0.000 1.383 160 H HN 0.195 nan 8.280 nan 0.000 0.508 161 N N 0.720 119.314 118.700 -0.177 0.000 2.166 161 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 161 N C 2.339 177.718 175.510 -0.220 0.000 1.019 161 N CA 0.952 53.870 53.050 -0.219 0.000 0.856 161 N CB -0.042 38.393 38.487 -0.086 0.000 0.993 161 N HN 0.391 nan 8.380 nan 0.000 0.426 162 L N 1.154 122.273 121.223 -0.174 0.000 2.131 162 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 162 L C 2.457 179.207 176.870 -0.200 0.000 1.092 162 L CA 0.987 55.718 54.840 -0.182 0.000 0.759 162 L CB -0.352 41.624 42.059 -0.139 0.000 0.903 162 L HN 0.234 nan 8.230 nan 0.000 0.435 163 E N -0.227 119.854 120.200 -0.198 0.000 2.106 163 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 163 E C 2.342 178.822 176.600 -0.200 0.000 0.984 163 E CA 1.443 57.735 56.400 -0.179 0.000 0.806 163 E CB 0.019 29.626 29.700 -0.154 0.000 0.750 163 E HN 0.520 nan 8.360 nan 0.000 0.458 164 C N 0.446 119.581 119.300 -0.275 0.000 2.425 164 C HA -0.103 4.357 4.460 -0.001 0.000 0.277 164 C C 2.512 177.447 174.990 -0.091 0.000 1.280 164 C CA 0.420 59.320 59.018 -0.196 0.000 1.744 164 C CB -0.845 26.754 27.740 -0.235 0.000 1.989 164 C HN 0.503 nan 8.230 nan 0.000 0.491 165 I N 0.581 121.040 120.570 -0.184 0.000 2.252 165 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 165 I C 2.607 178.535 176.117 -0.314 0.000 1.102 165 I CA 1.306 62.377 61.300 -0.381 0.000 1.385 165 I CB -0.558 37.090 38.000 -0.587 0.000 1.064 165 I HN 0.310 nan 8.210 nan 0.000 0.414 166 E N 0.897 120.961 120.200 -0.226 0.000 2.085 166 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 166 E C 2.265 178.819 176.600 -0.077 0.000 0.994 166 E CA 1.361 57.668 56.400 -0.156 0.000 0.801 166 E CB -0.257 29.366 29.700 -0.128 0.000 0.743 166 E HN 0.535 nan 8.360 nan 0.000 0.453 167 I N 0.479 121.013 120.570 -0.059 0.000 2.179 167 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 167 I C 2.491 178.614 176.117 0.011 0.000 1.088 167 I CA 1.308 62.586 61.300 -0.036 0.000 1.357 167 I CB -0.599 37.371 38.000 -0.050 0.000 1.051 167 I HN 0.119 nan 8.210 nan 0.000 0.409 168 G N 0.860 109.733 108.800 0.123 0.000 2.422 168 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 168 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 168 G C 1.715 176.824 174.900 0.348 0.000 1.146 168 G CA 0.492 45.761 45.100 0.281 0.000 0.769 168 G HN 0.322 nan 8.290 nan 0.000 0.547 169 K N 0.523 121.117 120.400 0.322 0.000 2.209 169 K HA 0.045 4.365 4.320 -0.001 0.000 0.204 169 K C 2.758 179.433 176.600 0.124 0.000 1.048 169 K CA 0.898 57.338 56.287 0.254 0.000 0.940 169 K CB -0.113 32.412 32.500 0.042 0.000 0.729 169 K HN 0.302 nan 8.250 nan 0.000 0.451 170 A N 1.498 124.353 122.820 0.059 0.000 2.119 170 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 170 A C 1.860 179.453 177.584 0.016 0.000 1.152 170 A CA 0.671 52.722 52.037 0.023 0.000 0.708 170 A CB -0.404 18.592 19.000 -0.007 0.000 0.805 170 A HN 0.437 nan 8.150 nan 0.000 0.460 171 I N -6.026 114.542 120.570 -0.003 0.000 4.082 171 I HA 0.527 4.697 4.170 -0.001 0.000 0.337 171 I C 1.023 177.216 176.117 0.127 0.000 1.352 171 I CA 0.494 61.781 61.300 -0.022 0.000 1.097 171 I CB 0.335 38.097 38.000 -0.397 0.000 1.048 171 I HN 0.271 nan 8.210 nan 0.000 0.393 172 G N 1.616 110.481 108.800 0.107 0.000 2.144 172 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 172 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 172 G C 0.265 175.180 174.900 0.025 0.000 0.988 172 G CA 0.256 45.412 45.100 0.093 0.000 0.659 172 G HN 0.548 nan 8.290 nan 0.000 0.522 173 S N -0.195 115.504 115.700 -0.002 0.000 2.580 173 S HA 0.602 5.071 4.470 -0.001 0.000 0.274 173 S C 0.952 175.128 174.600 -0.706 0.000 1.329 173 S CA 0.142 58.204 58.200 -0.230 0.000 1.036 173 S CB 0.701 63.797 63.200 -0.173 0.000 0.919 173 S HN 0.203 nan 8.310 nan 0.000 0.515 174 K N 1.884 121.700 120.400 -0.972 0.000 2.592 174 K HA 0.484 4.804 4.320 -0.001 0.000 0.203 174 K C -0.489 175.244 176.600 -1.444 0.000 1.070 174 K CA -0.052 55.382 56.287 -1.422 0.000 1.062 174 K CB 0.649 32.791 32.500 -0.596 0.000 0.814 174 K HN 0.591 nan 8.250 nan 0.000 0.502 175 A N 0.698 122.648 122.820 -1.449 0.000 2.605 175 A HA 0.643 4.962 4.320 -0.001 0.000 0.294 175 A C -2.107 175.323 177.584 -0.258 0.000 1.062 175 A CA -0.751 50.890 52.037 -0.660 0.000 0.682 175 A CB 1.250 19.969 19.000 -0.470 0.000 1.278 175 A HN 0.105 nan 8.150 nan 0.000 0.410 176 L N 0.907 122.139 121.223 0.015 0.000 2.349 176 L HA 0.769 5.108 4.340 -0.001 0.000 0.278 176 L C -0.486 176.456 176.870 0.120 0.000 0.996 176 L CA 0.276 55.207 54.840 0.152 0.000 0.825 176 L CB 1.972 44.158 42.059 0.213 0.000 1.243 176 L HN 0.645 nan 8.230 nan 0.000 0.412 177 T N 4.636 119.311 114.554 0.201 0.000 2.767 177 T HA 0.572 4.921 4.350 -0.001 0.000 0.284 177 T C -0.606 174.224 174.700 0.217 0.000 0.973 177 T CA -0.291 61.987 62.100 0.296 0.000 0.996 177 T CB 1.171 70.263 68.868 0.374 0.000 0.927 177 T HN 0.363 nan 8.240 nan 0.000 0.456 178 V N 4.598 124.654 119.914 0.237 0.000 2.326 178 V HA 0.437 4.556 4.120 -0.001 0.000 0.281 178 V C -0.902 175.358 176.094 0.276 0.000 1.015 178 V CA -0.995 61.428 62.300 0.205 0.000 0.823 178 V CB 0.755 32.669 31.823 0.151 0.000 1.009 178 V HN 0.910 nan 8.190 nan 0.000 0.436 179 W N 8.447 129.821 121.300 0.123 0.000 2.538 179 W HA 0.808 5.467 4.660 -0.001 0.000 0.322 179 W C -0.781 175.809 176.519 0.119 0.000 1.028 179 W CA -0.946 56.459 57.345 0.099 0.000 1.228 179 W CB 1.289 30.790 29.460 0.068 0.000 1.356 179 W HN 0.597 nan 8.180 nan 0.000 0.452 180 I N 2.858 122.890 120.570 -0.896 0.000 2.846 180 I HA 0.814 4.983 4.170 -0.001 0.000 0.307 180 I C 0.800 176.181 176.117 -1.227 0.000 1.053 180 I CA -1.183 59.609 61.300 -0.847 0.000 1.050 180 I CB 2.176 39.983 38.000 -0.322 0.000 1.239 180 I HN 0.644 nan 8.210 nan 0.000 0.439 181 G N 1.326 109.621 108.800 -0.842 0.000 3.042 181 G HA2 0.055 4.015 3.960 -0.001 0.000 0.212 181 G HA3 0.055 4.015 3.960 -0.001 0.000 0.212 181 G C 0.001 174.724 174.900 -0.294 0.000 1.166 181 G CA -0.145 44.609 45.100 -0.577 0.000 0.767 181 G HN 0.733 nan 8.290 nan 0.000 0.546 182 D N 0.871 121.130 120.400 -0.235 0.000 2.752 182 D HA 0.396 5.036 4.640 -0.001 0.000 0.225 182 D C 0.943 177.189 176.300 -0.089 0.000 1.104 182 D CA 1.884 55.822 54.000 -0.103 0.000 0.832 182 D CB 0.787 41.560 40.800 -0.045 0.000 1.161 182 D HN 0.386 nan 8.370 nan 0.000 0.505 183 G N 0.081 108.866 108.800 -0.026 0.000 2.360 183 G HA2 0.505 4.464 3.960 -0.001 0.000 0.276 183 G HA3 0.505 4.464 3.960 -0.001 0.000 0.276 183 G C -1.357 173.587 174.900 0.073 0.000 1.256 183 G CA -0.164 44.937 45.100 0.001 0.000 0.890 183 G HN 0.780 nan 8.290 nan 0.000 0.486 184 S N -1.301 114.470 115.700 0.119 0.000 2.595 184 S HA 0.667 5.136 4.470 -0.001 0.000 0.281 184 S C -0.352 174.367 174.600 0.198 0.000 1.117 184 S CA -0.707 57.614 58.200 0.201 0.000 0.873 184 S CB 2.237 65.617 63.200 0.300 0.000 1.108 184 S HN 0.423 nan 8.310 nan 0.000 0.477 185 N N -0.531 118.255 118.700 0.144 0.000 2.205 185 N HA 0.427 5.167 4.740 -0.001 0.000 0.201 185 N C -1.482 173.743 175.510 -0.475 0.000 1.128 185 N CA 0.176 53.165 53.050 -0.102 0.000 0.867 185 N CB 0.075 38.426 38.487 -0.226 0.000 0.996 185 N HN 0.578 nan 8.380 nan 0.000 0.503 186 F N -0.052 119.971 119.950 0.122 0.000 2.578 186 F HA 0.452 4.978 4.527 -0.001 0.000 0.311 186 F C -2.297 173.297 175.800 -0.343 0.000 1.094 186 F CA -2.462 55.470 58.000 -0.114 0.000 0.923 186 F CB 1.926 40.890 39.000 -0.060 0.000 1.230 186 F HN -0.293 nan 8.300 nan 0.000 0.450 187 P HA 0.244 nan 4.420 nan 0.000 0.268 187 P C 0.667 177.860 177.300 -0.178 0.000 1.204 187 P CA 1.123 63.854 63.100 -0.615 0.000 0.768 187 P CB 0.784 32.163 31.700 -0.535 0.000 0.842 188 G N 2.393 111.113 108.800 -0.133 0.000 2.299 188 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.237 188 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.237 188 G C 1.290 176.146 174.900 -0.073 0.000 1.027 188 G CA 0.476 45.506 45.100 -0.117 0.000 0.619 188 G HN 0.558 nan 8.290 nan 0.000 0.513 189 Q N 0.628 120.431 119.800 0.005 0.000 2.112 189 Q HA 0.047 4.386 4.340 -0.001 0.000 0.206 189 Q C 0.902 176.904 176.000 0.004 0.000 0.987 189 Q CA 1.824 57.650 55.803 0.038 0.000 0.858 189 Q CB -0.099 28.742 28.738 0.172 0.000 0.905 189 Q HN 0.572 nan 8.270 nan 0.000 0.420 190 S N 0.498 116.205 115.700 0.011 0.000 2.566 190 S HA 0.298 4.768 4.470 -0.001 0.000 0.298 190 S C -0.880 173.644 174.600 -0.127 0.000 1.083 190 S CA -0.922 57.273 58.200 -0.007 0.000 0.978 190 S CB 1.570 64.829 63.200 0.099 0.000 1.073 190 S HN 0.323 nan 8.310 nan 0.000 0.491 191 N N 1.711 120.361 118.700 -0.082 0.000 2.462 191 N HA 0.156 4.896 4.740 -0.001 0.000 0.242 191 N C 0.337 175.856 175.510 0.014 0.000 1.010 191 N CA -0.350 52.626 53.050 -0.122 0.000 0.939 191 N CB 0.080 38.537 38.487 -0.051 0.000 1.127 191 N HN 0.381 nan 8.380 nan 0.000 0.509 192 F N 2.187 122.164 119.950 0.044 0.000 2.063 192 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 192 F C 2.443 178.279 175.800 0.059 0.000 1.105 192 F CA 1.383 59.398 58.000 0.025 0.000 1.215 192 F CB -1.281 37.715 39.000 -0.007 0.000 0.972 192 F HN 0.424 nan 8.300 nan 0.000 0.483 193 T N -0.069 114.645 114.554 0.267 0.000 2.737 193 T HA -0.125 4.225 4.350 -0.001 0.000 0.265 193 T C 2.117 176.926 174.700 0.182 0.000 1.038 193 T CA 1.234 63.465 62.100 0.219 0.000 1.144 193 T CB -0.200 68.758 68.868 0.151 0.000 0.866 193 T HN 0.185 nan 8.240 nan 0.000 0.434 194 R N 0.972 121.544 120.500 0.121 0.000 2.096 194 R HA 0.041 4.380 4.340 -0.001 0.000 0.235 194 R C 2.807 179.174 176.300 0.111 0.000 1.127 194 R CA 1.239 57.391 56.100 0.086 0.000 0.968 194 R CB -0.480 29.848 30.300 0.046 0.000 0.861 194 R HN 0.358 nan 8.270 nan 0.000 0.440 195 A N 0.936 123.842 122.820 0.144 0.000 1.902 195 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 195 A C 1.914 179.644 177.584 0.243 0.000 1.181 195 A CA 1.068 53.202 52.037 0.162 0.000 0.623 195 A CB -0.578 18.516 19.000 0.157 0.000 0.818 195 A HN 0.308 nan 8.150 nan 0.000 0.443 196 F N 1.140 121.130 119.950 0.067 0.000 2.186 196 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 196 F C 2.116 177.980 175.800 0.107 0.000 1.090 196 F CA 1.666 59.700 58.000 0.057 0.000 1.307 196 F CB -0.511 38.493 39.000 0.005 0.000 1.019 196 F HN 0.402 nan 8.300 nan 0.000 0.489 197 E N -0.210 120.017 120.200 0.045 0.000 2.077 197 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 197 E C 2.338 178.914 176.600 -0.041 0.000 0.989 197 E CA 1.210 57.565 56.400 -0.076 0.000 0.800 197 E CB -0.198 29.492 29.700 -0.017 0.000 0.746 197 E HN 0.414 nan 8.360 nan 0.000 0.452 198 R N -0.055 120.469 120.500 0.039 0.000 2.081 198 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 198 R C 2.363 178.692 176.300 0.049 0.000 1.131 198 R CA 1.451 57.577 56.100 0.042 0.000 0.960 198 R CB -0.475 29.869 30.300 0.074 0.000 0.856 198 R HN 0.279 nan 8.270 nan 0.000 0.436 199 Y N 1.775 122.063 120.300 -0.020 0.000 2.128 199 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 199 Y C 2.008 177.855 175.900 -0.089 0.000 1.154 199 Y CA 1.532 59.624 58.100 -0.014 0.000 1.149 199 Y CB -0.355 38.158 38.460 0.088 0.000 0.976 199 Y HN -0.063 nan 8.280 nan 0.000 0.505 200 L N -0.756 120.437 121.223 -0.049 0.000 2.042 200 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 200 L C 2.842 179.590 176.870 -0.202 0.000 1.076 200 L CA 1.727 56.446 54.840 -0.202 0.000 0.749 200 L CB -0.862 40.992 42.059 -0.343 0.000 0.893 200 L HN 0.277 nan 8.230 nan 0.000 0.432 201 S N -0.512 115.097 115.700 -0.153 0.000 2.368 201 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 201 S C 2.101 176.625 174.600 -0.126 0.000 1.029 201 S CA 1.159 59.287 58.200 -0.120 0.000 0.988 201 S CB -0.038 63.113 63.200 -0.081 0.000 0.838 201 S HN 0.436 nan 8.310 nan 0.000 0.462 202 A N 1.779 124.509 122.820 -0.151 0.000 1.898 202 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 202 A C 2.249 179.715 177.584 -0.196 0.000 1.181 202 A CA 1.471 53.415 52.037 -0.155 0.000 0.620 202 A CB -0.571 18.335 19.000 -0.156 0.000 0.819 202 A HN 0.535 nan 8.150 nan 0.000 0.442 203 M N -0.331 119.080 119.600 -0.315 0.000 2.213 203 M HA -0.099 4.381 4.480 -0.001 0.000 0.263 203 M C 2.427 178.658 176.300 -0.115 0.000 1.062 203 M CA 1.399 56.536 55.300 -0.273 0.000 1.105 203 M CB -1.337 31.012 32.600 -0.418 0.000 1.385 203 M HN 0.509 nan 8.290 nan 0.000 0.417 204 A N 0.048 122.795 122.820 -0.122 0.000 1.933 204 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 204 A C 2.065 179.644 177.584 -0.008 0.000 1.175 204 A CA 1.480 53.475 52.037 -0.069 0.000 0.628 204 A CB -0.553 18.385 19.000 -0.103 0.000 0.814 204 A HN 0.554 nan 8.150 nan 0.000 0.444 205 E N -0.321 119.853 120.200 -0.044 0.000 2.072 205 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 205 E C 1.873 178.454 176.600 -0.031 0.000 0.985 205 E CA 1.112 57.491 56.400 -0.036 0.000 0.801 205 E CB -0.259 29.409 29.700 -0.054 0.000 0.750 205 E HN 0.700 nan 8.360 nan 0.000 0.452 206 I N 0.317 120.862 120.570 -0.041 0.000 2.179 206 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 206 I C 2.406 178.507 176.117 -0.026 0.000 1.088 206 I CA 1.106 62.375 61.300 -0.052 0.000 1.357 206 I CB -0.293 37.671 38.000 -0.060 0.000 1.051 206 I HN 0.127 nan 8.210 nan 0.000 0.409 207 Y N 1.890 122.134 120.300 -0.094 0.000 2.165 207 Y HA -0.329 4.220 4.550 -0.001 0.000 0.286 207 Y C 2.626 178.480 175.900 -0.077 0.000 1.155 207 Y CA 1.933 59.988 58.100 -0.075 0.000 1.164 207 Y CB -0.191 38.231 38.460 -0.063 0.000 0.978 207 Y HN -0.005 nan 8.280 nan 0.000 0.513 208 K N -0.584 119.887 120.400 0.119 0.000 2.152 208 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 208 K C 1.814 178.369 176.600 -0.075 0.000 1.048 208 K CA 1.409 57.719 56.287 0.038 0.000 0.933 208 K CB -0.583 31.931 32.500 0.023 0.000 0.721 208 K HN 0.434 nan 8.250 nan 0.000 0.447 209 G N 0.574 109.307 108.800 -0.112 0.000 3.189 209 G HA2 0.076 4.035 3.960 -0.001 0.000 0.225 209 G HA3 0.076 4.035 3.960 -0.001 0.000 0.225 209 G C -0.172 174.575 174.900 -0.255 0.000 1.159 209 G CA -0.423 44.577 45.100 -0.165 0.000 0.763 209 G HN 0.162 nan 8.290 nan 0.000 0.549 210 L N 1.615 122.663 121.223 -0.291 0.000 2.319 210 L HA 0.469 4.809 4.340 -0.001 0.000 0.280 210 L C -2.148 174.508 176.870 -0.356 0.000 1.099 210 L CA -1.826 52.793 54.840 -0.369 0.000 0.828 210 L CB 1.127 42.946 42.059 -0.400 0.000 1.150 210 L HN -0.169 nan 8.230 nan 0.000 0.442 211 P HA 0.041 nan 4.420 nan 0.000 0.268 211 P C -0.442 176.783 177.300 -0.125 0.000 1.208 211 P CA -0.011 62.909 63.100 -0.300 0.000 0.777 211 P CB 0.528 31.945 31.700 -0.473 0.000 0.875 212 D N 0.422 120.780 120.400 -0.070 0.000 2.363 212 D HA -0.082 4.557 4.640 -0.001 0.000 0.226 212 D C 0.606 176.927 176.300 0.036 0.000 1.020 212 D CA 0.857 54.839 54.000 -0.030 0.000 0.892 212 D CB -0.157 40.629 40.800 -0.024 0.000 0.900 212 D HN 0.452 nan 8.370 nan 0.000 0.531 213 D N -1.630 118.838 120.400 0.113 0.000 2.462 213 D HA -0.022 4.618 4.640 -0.001 0.000 0.221 213 D C 0.025 176.454 176.300 0.215 0.000 1.173 213 D CA -0.430 53.655 54.000 0.142 0.000 0.831 213 D CB -0.395 40.486 40.800 0.135 0.000 1.001 213 D HN -0.004 nan 8.370 nan 0.000 0.499 214 W N 1.130 122.359 121.300 -0.119 0.000 2.736 214 W HA 0.521 5.181 4.660 -0.001 0.000 0.355 214 W C 0.264 176.660 176.519 -0.204 0.000 1.102 214 W CA -0.734 56.518 57.345 -0.155 0.000 1.164 214 W CB 1.481 30.837 29.460 -0.173 0.000 1.422 214 W HN -0.422 nan 8.180 nan 0.000 0.572 215 K N 1.391 121.731 120.400 -0.101 0.000 2.328 215 K HA 0.654 4.974 4.320 -0.001 0.000 0.246 215 K C -1.696 174.656 176.600 -0.413 0.000 0.955 215 K CA -1.290 54.823 56.287 -0.291 0.000 0.817 215 K CB 2.366 34.575 32.500 -0.485 0.000 1.208 215 K HN 0.259 nan 8.250 nan 0.000 0.432 216 L N 2.873 123.912 121.223 -0.307 0.000 2.319 216 L HA 0.495 4.834 4.340 -0.001 0.000 0.281 216 L C -1.703 175.126 176.870 -0.069 0.000 1.005 216 L CA -0.263 54.481 54.840 -0.159 0.000 0.828 216 L CB 0.538 42.621 42.059 0.041 0.000 1.227 216 L HN 0.363 nan 8.230 nan 0.000 0.415 217 F N 2.735 122.764 119.950 0.131 0.000 2.436 217 F HA 0.647 5.173 4.527 -0.001 0.000 0.340 217 F C 0.522 176.403 175.800 0.136 0.000 1.113 217 F CA -0.840 57.232 58.000 0.119 0.000 1.022 217 F CB 1.831 40.880 39.000 0.081 0.000 1.128 217 F HN 0.540 nan 8.300 nan 0.000 0.466 218 S N 1.368 117.283 115.700 0.358 0.000 2.509 218 S HA 0.617 5.087 4.470 -0.001 0.000 0.297 218 S C -0.806 173.938 174.600 0.239 0.000 1.118 218 S CA -0.891 57.491 58.200 0.303 0.000 1.074 218 S CB 2.174 65.572 63.200 0.330 0.000 1.038 218 S HN 0.685 nan 8.310 nan 0.000 0.498 219 E N 2.324 122.663 120.200 0.232 0.000 2.191 219 E HA 0.224 4.573 4.350 -0.001 0.000 0.263 219 E C -0.440 176.284 176.600 0.206 0.000 0.881 219 E CA -0.752 55.728 56.400 0.133 0.000 0.757 219 E CB 0.690 30.469 29.700 0.131 0.000 1.147 219 E HN 0.919 nan 8.360 nan 0.000 0.414 220 H N 3.115 122.272 119.070 0.146 0.000 2.547 220 H HA 0.514 5.070 4.556 -0.001 0.000 0.362 220 H C -0.823 174.585 175.328 0.132 0.000 1.181 220 H CA -0.656 55.453 56.048 0.101 0.000 1.376 220 H CB 1.402 31.190 29.762 0.044 0.000 1.488 220 H HN 0.374 nan 8.280 nan 0.000 0.583 221 K N 2.644 123.126 120.400 0.136 0.000 2.561 221 K HA 0.109 4.428 4.320 -0.001 0.000 0.254 221 K C 0.608 177.172 176.600 -0.060 0.000 0.942 221 K CA -0.611 55.624 56.287 -0.087 0.000 0.818 221 K CB 2.602 34.974 32.500 -0.212 0.000 1.306 221 K HN 0.704 nan 8.250 nan 0.000 0.435 222 M N 3.264 122.830 119.600 -0.056 0.000 2.086 222 M HA -0.091 4.389 4.480 -0.001 0.000 0.261 222 M C -0.423 175.948 176.300 0.120 0.000 1.067 222 M CA 1.664 56.998 55.300 0.057 0.000 1.116 222 M CB 0.135 32.849 32.600 0.190 0.000 1.348 222 M HN 0.624 nan 8.290 nan 0.000 0.407 223 Y N -2.294 117.947 120.300 -0.098 0.000 2.713 223 Y HA 0.512 5.062 4.550 -0.001 0.000 0.335 223 Y C -1.157 174.654 175.900 -0.147 0.000 1.222 223 Y CA -1.736 56.297 58.100 -0.113 0.000 1.061 223 Y CB 0.306 38.760 38.460 -0.010 0.000 1.314 223 Y HN 0.332 nan 8.280 nan 0.000 0.453 224 E N 1.720 121.743 120.200 -0.295 0.000 7.504 224 E HA -0.112 4.238 4.350 -0.001 0.000 0.337 224 E C -2.393 174.069 176.600 -0.229 0.000 0.701 224 E CA 0.468 56.618 56.400 -0.418 0.000 1.302 224 E CB 0.178 29.726 29.700 -0.253 0.000 0.927 224 E HN 0.660 nan 8.360 nan 0.000 0.263 225 P HA -0.015 nan 4.420 nan 0.000 0.233 225 P C 0.234 177.055 177.300 -0.799 0.000 1.167 225 P CA 1.110 63.953 63.100 -0.428 0.000 0.770 225 P CB 0.203 31.813 31.700 -0.150 0.000 0.837 226 A N -0.179 122.312 122.820 -0.547 0.000 2.362 226 A HA 0.392 4.711 4.320 -0.001 0.000 0.276 226 A C -0.050 177.244 177.584 -0.483 0.000 1.153 226 A CA -0.344 51.446 52.037 -0.412 0.000 0.813 226 A CB -0.355 18.541 19.000 -0.174 0.000 1.081 226 A HN -0.030 nan 8.150 nan 0.000 0.507 227 F N 1.202 121.191 119.950 0.065 0.000 2.639 227 F HA 0.204 4.731 4.527 -0.001 0.000 0.302 227 F C 0.903 176.736 175.800 0.055 0.000 1.097 227 F CA 0.115 58.149 58.000 0.057 0.000 1.294 227 F CB -0.056 38.951 39.000 0.011 0.000 1.027 227 F HN 0.807 nan 8.300 nan 0.000 0.550 228 Y N -0.176 120.162 120.300 0.064 0.000 2.921 228 Y HA 0.360 4.909 4.550 -0.001 0.000 0.246 228 Y C 0.542 176.475 175.900 0.055 0.000 1.030 228 Y CA 0.308 58.438 58.100 0.049 0.000 1.338 228 Y CB 0.240 38.724 38.460 0.040 0.000 1.493 228 Y HN -0.149 nan 8.280 nan 0.000 0.452 229 S N -0.089 115.476 115.700 -0.225 0.000 2.564 229 S HA 0.754 5.224 4.470 -0.001 0.000 0.274 229 S C -1.080 173.442 174.600 -0.131 0.000 1.124 229 S CA -0.369 57.649 58.200 -0.303 0.000 0.869 229 S CB 2.138 65.216 63.200 -0.203 0.000 1.105 229 S HN 0.119 nan 8.310 nan 0.000 0.472 230 T N 2.285 116.729 114.554 -0.183 0.000 2.886 230 T HA 0.418 4.768 4.350 -0.001 0.000 0.292 230 T C 1.190 175.769 174.700 -0.203 0.000 1.012 230 T CA -0.607 61.401 62.100 -0.154 0.000 0.982 230 T CB 1.630 70.416 68.868 -0.137 0.000 1.018 230 T HN 0.523 nan 8.240 nan 0.000 0.451 231 V N 2.837 122.642 119.914 -0.182 0.000 2.233 231 V HA -0.081 4.039 4.120 -0.001 0.000 0.247 231 V C 1.308 177.168 176.094 -0.389 0.000 1.050 231 V CA 1.485 63.639 62.300 -0.245 0.000 1.010 231 V CB -0.214 31.499 31.823 -0.183 0.000 0.637 231 V HN 0.718 nan 8.190 nan 0.000 0.444 232 V N 3.182 122.890 119.914 -0.343 0.000 2.125 232 V HA 0.114 4.233 4.120 -0.001 0.000 0.263 232 V C 1.345 177.357 176.094 -0.138 0.000 1.365 232 V CA 0.016 62.148 62.300 -0.281 0.000 1.276 232 V CB 0.459 32.159 31.823 -0.205 0.000 1.350 232 V HN 0.637 nan 8.190 nan 0.000 0.487 233 Q N 2.124 121.804 119.800 -0.200 0.000 2.187 233 Q HA -0.029 4.311 4.340 -0.001 0.000 0.199 233 Q C 0.213 176.181 176.000 -0.054 0.000 0.957 233 Q CA 1.580 57.304 55.803 -0.131 0.000 0.857 233 Q CB 0.397 29.008 28.738 -0.211 0.000 0.929 233 Q HN 0.772 nan 8.270 nan 0.000 0.453 234 D N -1.998 118.323 120.400 -0.132 0.000 2.664 234 D HA 0.051 4.690 4.640 -0.001 0.000 0.292 234 D C 0.898 176.917 176.300 -0.468 0.000 1.214 234 D CA -0.522 53.356 54.000 -0.202 0.000 0.932 234 D CB -0.859 39.853 40.800 -0.146 0.000 1.420 234 D HN 0.151 nan 8.370 nan 0.000 0.471 235 W N 0.532 121.360 121.300 -0.787 0.000 2.465 235 W HA 0.112 4.771 4.660 -0.001 0.000 0.268 235 W C 1.019 177.415 176.519 -0.205 0.000 1.242 235 W CA 1.023 58.005 57.345 -0.605 0.000 1.248 235 W CB -1.250 27.980 29.460 -0.383 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.586 109.772 108.800 -1.025 0.000 2.404 236 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.215 236 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.215 236 G C 1.508 176.158 174.900 -0.417 0.000 1.174 236 G CA 2.061 46.594 45.100 -0.945 0.000 0.780 236 G HN 0.285 nan 8.290 nan 0.000 0.537 237 T N 0.981 115.313 114.554 -0.370 0.000 2.746 237 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 237 T C 2.353 176.997 174.700 -0.093 0.000 1.039 237 T CA 1.271 63.183 62.100 -0.314 0.000 1.142 237 T CB -0.278 68.290 68.868 -0.500 0.000 0.866 237 T HN 0.225 nan 8.240 nan 0.000 0.444 238 N N 0.474 119.148 118.700 -0.043 0.000 2.104 238 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 238 N C 1.569 177.178 175.510 0.165 0.000 1.024 238 N CA 1.196 54.324 53.050 0.130 0.000 0.853 238 N CB -0.470 38.169 38.487 0.254 0.000 1.008 238 N HN 0.493 nan 8.380 nan 0.000 0.424 239 Y N 1.155 121.472 120.300 0.028 0.000 2.181 239 Y HA -0.068 4.481 4.550 -0.001 0.000 0.288 239 Y C 2.143 178.068 175.900 0.041 0.000 1.146 239 Y CA 1.395 59.523 58.100 0.048 0.000 1.164 239 Y CB -0.454 37.971 38.460 -0.058 0.000 0.982 239 Y HN 0.049 nan 8.280 nan 0.000 0.515 240 L N -0.429 120.771 121.223 -0.039 0.000 2.042 240 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 240 L C 2.427 179.289 176.870 -0.013 0.000 1.076 240 L CA 1.578 56.395 54.840 -0.038 0.000 0.749 240 L CB -0.634 41.515 42.059 0.151 0.000 0.893 240 L HN 0.289 nan 8.230 nan 0.000 0.432 241 I N -0.095 120.551 120.570 0.127 0.000 2.113 241 I HA -0.303 3.866 4.170 -0.001 0.000 0.238 241 I C 2.850 178.982 176.117 0.025 0.000 1.070 241 I CA 1.355 62.748 61.300 0.156 0.000 1.332 241 I CB -0.520 37.670 38.000 0.318 0.000 1.044 241 I HN 0.197 nan 8.210 nan 0.000 0.402 242 A N -0.031 122.798 122.820 0.015 0.000 1.908 242 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 242 A C 2.228 179.742 177.584 -0.117 0.000 1.181 242 A CA 2.080 54.118 52.037 0.001 0.000 0.627 242 A CB -0.692 18.353 19.000 0.075 0.000 0.818 242 A HN 0.434 nan 8.150 nan 0.000 0.445 243 Q N -0.471 119.147 119.800 -0.304 0.000 2.084 243 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 243 Q C 2.050 177.935 176.000 -0.190 0.000 0.978 243 Q CA 2.468 58.083 55.803 -0.315 0.000 0.844 243 Q CB -0.818 27.564 28.738 -0.592 0.000 0.898 243 Q HN 0.597 nan 8.270 nan 0.000 0.426 244 T N 0.579 115.026 114.554 -0.179 0.000 2.777 244 T HA -0.038 4.311 4.350 -0.001 0.000 0.266 244 T C 1.705 176.276 174.700 -0.214 0.000 1.040 244 T CA 1.170 63.174 62.100 -0.160 0.000 1.141 244 T CB -0.187 68.594 68.868 -0.145 0.000 0.868 244 T HN 0.203 nan 8.240 nan 0.000 0.444 245 L N 0.147 121.224 121.223 -0.243 0.000 2.027 245 L HA 0.197 4.537 4.340 -0.001 0.000 0.206 245 L C 1.505 177.916 176.870 -0.765 0.000 1.074 245 L CA 0.951 55.519 54.840 -0.454 0.000 0.745 245 L CB -0.610 41.263 42.059 -0.310 0.000 0.898 245 L HN 0.516 nan 8.230 nan 0.000 0.433 246 G N -2.702 105.853 108.800 -0.409 0.000 2.368 246 G HA2 0.013 3.973 3.960 -0.001 0.000 0.302 246 G HA3 0.013 3.973 3.960 -0.001 0.000 0.302 246 G C -2.626 172.317 174.900 0.073 0.000 1.329 246 G CA -0.558 44.400 45.100 -0.236 0.000 0.935 246 G HN -0.258 nan 8.290 nan 0.000 0.590 247 P HA -0.013 nan 4.420 nan 0.000 0.218 247 P C 1.455 178.884 177.300 0.215 0.000 1.148 247 P CA 1.327 64.531 63.100 0.172 0.000 0.822 247 P CB 0.105 31.893 31.700 0.147 0.000 0.784 248 K N -1.128 119.456 120.400 0.307 0.000 2.459 248 K HA 0.228 4.547 4.320 -0.001 0.000 0.193 248 K C 0.700 177.437 176.600 0.228 0.000 1.030 248 K CA -0.064 56.341 56.287 0.197 0.000 1.026 248 K CB 0.132 32.628 32.500 -0.007 0.000 0.809 248 K HN 0.071 nan 8.250 nan 0.000 0.504 249 A N 1.701 124.727 122.820 0.342 0.000 2.276 249 A HA 0.354 4.674 4.320 -0.001 0.000 0.316 249 A C -0.514 177.226 177.584 0.259 0.000 1.229 249 A CA -0.448 51.756 52.037 0.278 0.000 0.851 249 A CB 0.629 19.779 19.000 0.251 0.000 1.165 249 A HN 0.101 nan 8.150 nan 0.000 0.513 250 Q N 0.299 120.310 119.800 0.351 0.000 2.605 250 Q HA 0.512 4.851 4.340 -0.001 0.000 0.296 250 Q C -1.367 174.866 176.000 0.388 0.000 1.056 250 Q CA -0.834 55.201 55.803 0.386 0.000 0.778 250 Q CB 2.200 31.213 28.738 0.460 0.000 1.497 250 Q HN 0.777 nan 8.270 nan 0.000 0.443 251 C N 1.132 120.602 119.300 0.284 0.000 2.358 251 C HA 0.641 5.100 4.460 -0.001 0.000 0.342 251 C C -0.229 174.787 174.990 0.043 0.000 1.234 251 C CA -0.714 58.438 59.018 0.224 0.000 1.969 251 C CB -0.160 27.759 27.740 0.299 0.000 2.346 251 C HN 0.555 nan 8.230 nan 0.000 0.525 252 L N 2.460 123.649 121.223 -0.058 0.000 2.307 252 L HA 0.610 4.950 4.340 -0.001 0.000 0.284 252 L C -0.624 176.036 176.870 -0.349 0.000 1.023 252 L CA -0.416 54.225 54.840 -0.331 0.000 0.810 252 L CB 1.515 43.252 42.059 -0.536 0.000 1.231 252 L HN 0.429 nan 8.230 nan 0.000 0.423 253 V N 2.158 121.807 119.914 -0.441 0.000 2.334 253 V HA 0.237 4.357 4.120 -0.001 0.000 0.281 253 V C -0.345 175.120 176.094 -1.048 0.000 1.016 253 V CA -0.571 61.413 62.300 -0.527 0.000 0.832 253 V CB 1.518 33.176 31.823 -0.275 0.000 0.999 253 V HN 0.633 nan 8.190 nan 0.000 0.439 254 D N 3.989 123.840 120.400 -0.914 0.000 2.329 254 D HA 0.211 4.850 4.640 -0.001 0.000 0.232 254 D C 1.006 176.911 176.300 -0.657 0.000 1.088 254 D CA -0.420 53.007 54.000 -0.955 0.000 0.835 254 D CB 2.003 42.033 40.800 -1.284 0.000 1.078 254 D HN 0.451 nan 8.370 nan 0.000 0.495 255 L N 3.864 124.762 121.223 -0.540 0.000 2.010 255 L HA -0.178 4.162 4.340 -0.001 0.000 0.219 255 L C 1.933 178.878 176.870 0.125 0.000 1.077 255 L CA 2.284 57.105 54.840 -0.033 0.000 0.773 255 L CB -0.194 41.975 42.059 0.183 0.000 0.892 255 L HN 0.599 nan 8.230 nan 0.000 0.436 256 G N -2.919 105.890 108.800 0.016 0.000 3.026 256 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.208 256 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.208 256 G C 0.737 175.723 174.900 0.143 0.000 1.169 256 G CA -0.018 45.144 45.100 0.103 0.000 0.788 256 G HN 0.644 nan 8.290 nan 0.000 0.533 257 H N -0.106 118.830 119.070 -0.223 0.000 2.537 257 H HA 0.179 4.734 4.556 -0.001 0.000 0.295 257 H C 0.012 175.062 175.328 -0.462 0.000 1.054 257 H CA -0.439 55.373 56.048 -0.394 0.000 1.156 257 H CB 0.297 29.738 29.762 -0.534 0.000 1.468 257 H HN 0.361 nan 8.280 nan 0.000 0.551 258 H N -0.248 118.919 119.070 0.162 0.000 2.710 258 H HA 0.449 5.004 4.556 -0.001 0.000 0.361 258 H C 0.035 175.458 175.328 0.158 0.000 1.175 258 H CA -0.861 55.286 56.048 0.165 0.000 1.206 258 H CB 1.582 31.426 29.762 0.137 0.000 1.750 258 H HN 0.225 nan 8.280 nan 0.000 0.553 259 A N 1.916 124.895 122.820 0.265 0.000 2.406 259 A HA 0.241 4.561 4.320 -0.001 0.000 0.243 259 A C -2.150 175.533 177.584 0.165 0.000 1.082 259 A CA -1.040 51.113 52.037 0.192 0.000 0.786 259 A CB -0.690 18.389 19.000 0.132 0.000 1.029 259 A HN 0.398 nan 8.150 nan 0.000 0.495 260 P HA 0.064 nan 4.420 nan 0.000 0.264 260 P C -0.044 177.302 177.300 0.076 0.000 1.183 260 P CA 0.612 63.774 63.100 0.102 0.000 0.763 260 P CB 0.208 31.960 31.700 0.087 0.000 0.807 261 N N -1.202 117.534 118.700 0.061 0.000 2.863 261 N HA -0.139 4.600 4.740 -0.001 0.000 0.245 261 N C -0.348 175.180 175.510 0.030 0.000 1.001 261 N CA 1.171 54.244 53.050 0.039 0.000 0.901 261 N CB -2.309 36.198 38.487 0.033 0.000 1.124 261 N HN 0.385 nan 8.380 nan 0.000 0.582 262 T N 1.578 116.160 114.554 0.046 0.000 2.946 262 T HA -0.033 4.316 4.350 -0.001 0.000 0.311 262 T C 0.821 175.497 174.700 -0.039 0.000 1.063 262 T CA -0.030 62.084 62.100 0.022 0.000 1.139 262 T CB 0.568 69.471 68.868 0.058 0.000 0.994 262 T HN 0.152 nan 8.240 nan 0.000 0.547 263 N N 2.945 121.605 118.700 -0.065 0.000 2.602 263 N HA 0.132 4.872 4.740 -0.001 0.000 0.238 263 N C 1.021 176.423 175.510 -0.180 0.000 1.084 263 N CA -0.184 52.805 53.050 -0.102 0.000 0.952 263 N CB 0.034 38.468 38.487 -0.087 0.000 1.244 263 N HN 0.549 nan 8.380 nan 0.000 0.512 264 I N 1.841 122.285 120.570 -0.209 0.000 2.252 264 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 264 I C 2.233 178.213 176.117 -0.228 0.000 1.102 264 I CA 0.774 61.893 61.300 -0.301 0.000 1.385 264 I CB -0.024 37.819 38.000 -0.263 0.000 1.064 264 I HN 0.527 nan 8.210 nan 0.000 0.414 265 E N 1.521 121.607 120.200 -0.190 0.000 2.209 265 E HA -0.308 4.042 4.350 -0.001 0.000 0.196 265 E C 2.088 178.560 176.600 -0.214 0.000 0.993 265 E CA 1.462 57.742 56.400 -0.201 0.000 0.819 265 E CB -0.675 28.898 29.700 -0.212 0.000 0.745 265 E HN 0.584 nan 8.360 nan 0.000 0.477 266 M N 0.736 120.201 119.600 -0.224 0.000 2.200 266 M HA -0.043 4.437 4.480 -0.001 0.000 0.265 266 M C 2.263 178.338 176.300 -0.375 0.000 1.066 266 M CA 1.170 56.325 55.300 -0.241 0.000 1.127 266 M CB -0.030 32.453 32.600 -0.195 0.000 1.379 266 M HN 0.012 nan 8.290 nan 0.000 0.420 267 I N -0.298 119.975 120.570 -0.494 0.000 2.226 267 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 267 I C 2.219 178.022 176.117 -0.522 0.000 1.100 267 I CA 1.044 61.847 61.300 -0.829 0.000 1.374 267 I CB -0.450 37.084 38.000 -0.777 0.000 1.057 267 I HN 0.152 nan 8.210 nan 0.000 0.413 268 V N 1.073 120.822 119.914 -0.275 0.000 2.287 268 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 268 V C 2.727 178.732 176.094 -0.150 0.000 1.053 268 V CA 2.144 64.368 62.300 -0.126 0.000 1.027 268 V CB -1.048 30.723 31.823 -0.086 0.000 0.646 268 V HN 0.517 nan 8.190 nan 0.000 0.447 269 A N -0.295 122.411 122.820 -0.191 0.000 1.902 269 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 269 A C 2.362 179.863 177.584 -0.139 0.000 1.181 269 A CA 1.522 53.459 52.037 -0.167 0.000 0.623 269 A CB -0.459 18.446 19.000 -0.157 0.000 0.818 269 A HN 0.413 nan 8.150 nan 0.000 0.443 270 R N -0.432 119.947 120.500 -0.202 0.000 2.073 270 R HA -0.047 4.292 4.340 -0.001 0.000 0.234 270 R C 2.101 178.431 176.300 0.050 0.000 1.134 270 R CA 1.320 57.352 56.100 -0.113 0.000 0.952 270 R CB -0.977 29.070 30.300 -0.421 0.000 0.850 270 R HN 0.586 nan 8.270 nan 0.000 0.433 271 L N 0.326 121.525 121.223 -0.041 0.000 2.093 271 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 271 L C 2.459 179.421 176.870 0.154 0.000 1.085 271 L CA 0.992 55.924 54.840 0.153 0.000 0.755 271 L CB -0.360 41.790 42.059 0.151 0.000 0.904 271 L HN 0.113 nan 8.230 nan 0.000 0.435 272 I N -0.589 119.988 120.570 0.012 0.000 2.179 272 I HA -0.330 3.839 4.170 -0.001 0.000 0.242 272 I C 2.702 178.760 176.117 -0.098 0.000 1.088 272 I CA 1.312 62.534 61.300 -0.129 0.000 1.357 272 I CB -0.323 37.452 38.000 -0.375 0.000 1.051 272 I HN 0.377 nan 8.210 nan 0.000 0.409 273 Q N 0.817 120.577 119.800 -0.066 0.000 2.152 273 Q HA -0.214 4.126 4.340 -0.001 0.000 0.206 273 Q C 1.508 177.362 176.000 -0.244 0.000 0.985 273 Q CA 1.882 57.594 55.803 -0.152 0.000 0.863 273 Q CB -0.005 28.659 28.738 -0.123 0.000 0.904 273 Q HN 0.469 nan 8.270 nan 0.000 0.422 274 F N -0.759 119.205 119.950 0.023 0.000 2.645 274 F HA 0.299 4.825 4.527 -0.001 0.000 0.300 274 F C 1.217 177.118 175.800 0.168 0.000 1.115 274 F CA 0.338 58.400 58.000 0.103 0.000 1.355 274 F CB 0.728 39.792 39.000 0.107 0.000 1.026 274 F HN 0.190 nan 8.300 nan 0.000 0.536 275 G N 0.821 109.744 108.800 0.204 0.000 2.283 275 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.280 275 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.280 275 G C 1.002 176.066 174.900 0.274 0.000 1.029 275 G CA 0.227 45.448 45.100 0.202 0.000 0.840 275 G HN 0.242 nan 8.290 nan 0.000 0.505 276 K N -0.945 119.651 120.400 0.327 0.000 2.478 276 K HA 0.283 4.602 4.320 -0.001 0.000 0.205 276 K C 0.473 177.255 176.600 0.303 0.000 1.033 276 K CA -0.541 55.948 56.287 0.336 0.000 1.091 276 K CB 0.644 33.400 32.500 0.426 0.000 0.844 276 K HN 0.389 nan 8.250 nan 0.000 0.507 277 L N 1.119 122.513 121.223 0.285 0.000 2.312 277 L HA 0.307 4.647 4.340 -0.001 0.000 0.287 277 L C 1.141 178.136 176.870 0.209 0.000 1.091 277 L CA 0.212 55.205 54.840 0.256 0.000 0.846 277 L CB 0.813 43.064 42.059 0.321 0.000 1.219 277 L HN 0.213 nan 8.230 nan 0.000 0.439 278 G N 3.042 111.882 108.800 0.067 0.000 2.430 278 G HA2 0.411 4.371 3.960 -0.001 0.000 0.216 278 G HA3 0.411 4.371 3.960 -0.001 0.000 0.216 278 G C 0.544 175.176 174.900 -0.446 0.000 1.146 278 G CA 0.647 45.667 45.100 -0.133 0.000 0.793 278 G HN 0.975 nan 8.290 nan 0.000 0.537 279 G N -1.897 106.692 108.800 -0.352 0.000 2.356 279 G HA2 0.415 4.375 3.960 -0.001 0.000 0.294 279 G HA3 0.415 4.375 3.960 -0.001 0.000 0.294 279 G C -2.138 172.735 174.900 -0.045 0.000 1.423 279 G CA -0.862 44.114 45.100 -0.206 0.000 0.806 279 G HN 0.222 nan 8.290 nan 0.000 0.527 280 F N 0.644 120.607 119.950 0.022 0.000 2.520 280 F HA 0.657 5.183 4.527 -0.001 0.000 0.322 280 F C -0.088 175.520 175.800 -0.320 0.000 1.103 280 F CA -0.642 57.167 58.000 -0.319 0.000 0.926 280 F CB 1.908 40.518 39.000 -0.650 0.000 1.154 280 F HN 0.494 nan 8.300 nan 0.000 0.453 281 H N 6.114 124.742 119.070 -0.736 0.000 2.556 281 H HA 0.298 4.854 4.556 -0.001 0.000 0.310 281 H C -0.998 174.076 175.328 -0.425 0.000 1.057 281 H CA -0.750 55.046 56.048 -0.419 0.000 1.264 281 H CB 0.958 30.499 29.762 -0.368 0.000 1.404 281 H HN 0.410 nan 8.280 nan 0.000 0.462 282 F N 3.272 123.351 119.950 0.215 0.000 2.384 282 F HA 0.167 4.693 4.527 -0.001 0.000 0.338 282 F C 0.533 176.401 175.800 0.113 0.000 1.103 282 F CA -0.248 57.895 58.000 0.239 0.000 1.157 282 F CB 0.958 40.098 39.000 0.234 0.000 1.167 282 F HN 0.735 nan 8.300 nan 0.000 0.529 283 N N -0.650 118.246 118.700 0.326 0.000 3.717 283 N HA 0.283 5.022 4.740 -0.001 0.000 0.239 283 N C -2.254 173.371 175.510 0.192 0.000 1.388 283 N CA -0.980 52.185 53.050 0.192 0.000 0.828 283 N CB 0.827 39.366 38.487 0.087 0.000 1.468 283 N HN 0.340 nan 8.380 nan 0.000 0.445 284 D N -1.542 118.942 120.400 0.141 0.000 2.531 284 D HA 0.815 5.454 4.640 -0.001 0.000 0.244 284 D C -1.268 175.092 176.300 0.099 0.000 1.090 284 D CA -0.066 54.012 54.000 0.130 0.000 0.989 284 D CB 2.090 42.964 40.800 0.123 0.000 1.433 284 D HN 0.823 nan 8.370 nan 0.000 0.492 285 S N -0.223 115.527 115.700 0.083 0.000 2.567 285 S HA 0.413 4.882 4.470 -0.001 0.000 0.270 285 S C -0.099 174.503 174.600 0.003 0.000 1.152 285 S CA -0.754 57.487 58.200 0.067 0.000 0.835 285 S CB 2.414 65.668 63.200 0.089 0.000 1.115 285 S HN 0.479 nan 8.310 nan 0.000 0.459 286 K N -0.612 119.744 120.400 -0.073 0.000 2.504 286 K HA 0.329 4.649 4.320 -0.001 0.000 0.203 286 K C 0.252 176.573 176.600 -0.465 0.000 1.350 286 K CA 0.023 56.111 56.287 -0.331 0.000 0.953 286 K CB 0.125 32.282 32.500 -0.572 0.000 1.243 286 K HN 0.674 nan 8.250 nan 0.000 0.534 287 Y N -0.705 119.656 120.300 0.101 0.000 2.594 287 Y HA 0.399 4.949 4.550 -0.001 0.000 0.283 287 Y C 1.385 177.379 175.900 0.157 0.000 1.140 287 Y CA 0.383 58.552 58.100 0.115 0.000 1.261 287 Y CB 0.791 39.316 38.460 0.108 0.000 1.358 287 Y HN 0.152 nan 8.280 nan 0.000 0.513 288 G N -1.013 107.975 108.800 0.314 0.000 3.111 288 G HA2 0.134 4.094 3.960 -0.001 0.000 0.158 288 G HA3 0.134 4.094 3.960 -0.001 0.000 0.158 288 G C -1.422 173.560 174.900 0.138 0.000 1.161 288 G CA -0.366 44.899 45.100 0.276 0.000 1.025 288 G HN -0.099 nan 8.290 nan 0.000 0.619 289 D N 0.898 121.307 120.400 0.015 0.000 2.619 289 D HA 0.287 4.926 4.640 -0.001 0.000 0.224 289 D C 0.451 176.770 176.300 0.032 0.000 1.133 289 D CA -0.315 53.679 54.000 -0.009 0.000 1.017 289 D CB 0.141 40.842 40.800 -0.166 0.000 1.077 289 D HN 0.154 nan 8.370 nan 0.000 0.503 290 D N 1.153 121.606 120.400 0.089 0.000 2.269 290 D HA -0.111 4.529 4.640 -0.001 0.000 0.208 290 D C 0.238 176.577 176.300 0.065 0.000 0.963 290 D CA 0.403 54.467 54.000 0.106 0.000 0.864 290 D CB 0.008 40.900 40.800 0.152 0.000 0.936 290 D HN 0.409 nan 8.370 nan 0.000 0.505 291 D N -0.062 120.364 120.400 0.043 0.000 2.751 291 D HA -0.179 4.461 4.640 -0.001 0.000 0.233 291 D C 0.033 176.337 176.300 0.006 0.000 1.149 291 D CA 0.365 54.372 54.000 0.012 0.000 0.682 291 D CB -1.388 39.401 40.800 -0.018 0.000 1.068 291 D HN 0.323 nan 8.370 nan 0.000 0.429 292 L N -0.041 121.214 121.223 0.053 0.000 2.468 292 L HA 0.229 4.569 4.340 -0.001 0.000 0.254 292 L C 0.949 177.877 176.870 0.096 0.000 1.171 292 L CA -0.668 54.216 54.840 0.072 0.000 0.809 292 L CB 0.388 42.503 42.059 0.094 0.000 1.155 292 L HN -0.192 nan 8.230 nan 0.000 0.473 293 D N 1.316 121.793 120.400 0.127 0.000 2.487 293 D HA 0.199 4.839 4.640 -0.001 0.000 0.243 293 D C 0.158 176.536 176.300 0.130 0.000 1.154 293 D CA 0.255 54.343 54.000 0.146 0.000 0.876 293 D CB 0.634 41.513 40.800 0.131 0.000 1.161 293 D HN 0.583 nan 8.370 nan 0.000 0.478 294 A N 2.338 125.246 122.820 0.146 0.000 2.584 294 A HA 0.411 4.731 4.320 -0.001 0.000 0.239 294 A C 1.686 179.348 177.584 0.130 0.000 1.043 294 A CA 0.490 52.626 52.037 0.165 0.000 0.756 294 A CB -0.337 18.773 19.000 0.182 0.000 0.963 294 A HN 1.006 nan 8.150 nan 0.000 0.511 295 G N 0.948 109.835 108.800 0.144 0.000 2.189 295 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.267 295 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.267 295 G C 1.118 176.082 174.900 0.107 0.000 0.975 295 G CA 1.165 46.343 45.100 0.130 0.000 0.644 295 G HN 2.072 nan 8.290 nan 0.000 0.537 296 A N -0.600 122.278 122.820 0.097 0.000 2.119 296 A HA 0.454 4.774 4.320 -0.001 0.000 0.217 296 A C 2.171 179.800 177.584 0.075 0.000 1.153 296 A CA 1.850 53.936 52.037 0.081 0.000 0.692 296 A CB -0.138 18.911 19.000 0.082 0.000 0.799 296 A HN 0.517 nan 8.150 nan 0.000 0.458 297 I N -1.571 119.046 120.570 0.078 0.000 3.366 297 I HA 0.154 4.323 4.170 -0.001 0.000 0.267 297 I C 0.307 176.463 176.117 0.066 0.000 1.149 297 I CA 0.724 62.059 61.300 0.059 0.000 1.436 297 I CB -0.736 37.288 38.000 0.040 0.000 1.379 297 I HN 0.213 nan 8.210 nan 0.000 0.460 298 E N 2.443 122.694 120.200 0.086 0.000 3.108 298 E HA 0.193 4.543 4.350 -0.001 0.000 0.228 298 E C -1.797 174.887 176.600 0.140 0.000 1.176 298 E CA -1.418 55.042 56.400 0.100 0.000 0.881 298 E CB 1.747 31.494 29.700 0.077 0.000 1.354 298 E HN 0.125 nan 8.360 nan 0.000 0.400 299 P HA -0.209 nan 4.420 nan 0.000 0.220 299 P C 1.170 178.644 177.300 0.290 0.000 1.148 299 P CA 0.956 64.203 63.100 0.245 0.000 0.803 299 P CB 0.249 32.113 31.700 0.272 0.000 0.782 300 Y N 1.888 122.175 120.300 -0.021 0.000 2.200 300 Y HA -0.091 4.458 4.550 -0.001 0.000 0.290 300 Y C 2.867 178.730 175.900 -0.061 0.000 1.137 300 Y CA 1.137 59.033 58.100 -0.341 0.000 1.163 300 Y CB -0.857 37.321 38.460 -0.470 0.000 0.988 300 Y HN -0.216 nan 8.280 nan 0.000 0.518 301 R N -0.294 120.198 120.500 -0.014 0.000 2.091 301 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 301 R C 2.174 178.450 176.300 -0.041 0.000 1.136 301 R CA 1.670 57.723 56.100 -0.079 0.000 0.959 301 R CB -0.649 29.651 30.300 -0.001 0.000 0.856 301 R HN 0.413 nan 8.270 nan 0.000 0.437 302 L N 0.500 121.771 121.223 0.081 0.000 2.017 302 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 302 L C 2.031 179.010 176.870 0.181 0.000 1.073 302 L CA 1.759 56.688 54.840 0.149 0.000 0.745 302 L CB -0.825 41.372 42.059 0.230 0.000 0.894 302 L HN 0.277 nan 8.230 nan 0.000 0.432 303 F N -0.407 119.569 119.950 0.043 0.000 2.134 303 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 303 F C 2.014 177.765 175.800 -0.082 0.000 1.097 303 F CA 1.770 59.798 58.000 0.045 0.000 1.264 303 F CB -0.363 38.670 39.000 0.056 0.000 1.001 303 F HN 0.063 nan 8.300 nan 0.000 0.479 304 L N -0.560 120.444 121.223 -0.364 0.000 2.131 304 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 304 L C 2.405 179.042 176.870 -0.388 0.000 1.092 304 L CA 0.842 55.385 54.840 -0.495 0.000 0.759 304 L CB -0.848 40.950 42.059 -0.434 0.000 0.903 304 L HN 0.070 nan 8.230 nan 0.000 0.435 305 V N -0.640 119.084 119.914 -0.317 0.000 2.343 305 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 305 V C 2.232 178.072 176.094 -0.424 0.000 1.051 305 V CA 1.843 63.901 62.300 -0.403 0.000 1.036 305 V CB -0.520 30.950 31.823 -0.589 0.000 0.654 305 V HN 0.223 nan 8.190 nan 0.000 0.451 306 F N 0.805 120.572 119.950 -0.306 0.000 2.293 306 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 306 F C 2.268 177.900 175.800 -0.281 0.000 1.086 306 F CA 1.679 59.541 58.000 -0.231 0.000 1.375 306 F CB -0.612 38.271 39.000 -0.195 0.000 1.045 306 F HN 0.242 nan 8.300 nan 0.000 0.516 307 N N 0.328 118.826 118.700 -0.336 0.000 2.166 307 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 307 N C 1.725 177.119 175.510 -0.194 0.000 1.019 307 N CA 1.503 54.330 53.050 -0.372 0.000 0.856 307 N CB -0.098 38.044 38.487 -0.574 0.000 0.993 307 N HN 0.070 nan 8.380 nan 0.000 0.426 308 E N 0.207 120.288 120.200 -0.197 0.000 2.107 308 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 308 E C 2.114 178.668 176.600 -0.077 0.000 0.982 308 E CA 0.475 56.786 56.400 -0.148 0.000 0.809 308 E CB -0.280 29.316 29.700 -0.174 0.000 0.756 308 E HN 0.477 nan 8.360 nan 0.000 0.459 309 L N 0.224 121.435 121.223 -0.021 0.000 2.056 309 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 309 L C 2.475 179.477 176.870 0.221 0.000 1.078 309 L CA 0.765 55.709 54.840 0.172 0.000 0.749 309 L CB -0.448 41.728 42.059 0.196 0.000 0.901 309 L HN -0.019 nan 8.230 nan 0.000 0.433 310 V N -0.232 119.780 119.914 0.163 0.000 2.548 310 V HA -0.267 3.852 4.120 -0.001 0.000 0.249 310 V C 2.086 178.215 176.094 0.057 0.000 1.055 310 V CA 1.929 64.312 62.300 0.139 0.000 1.065 310 V CB -0.420 31.445 31.823 0.070 0.000 0.681 310 V HN 0.453 nan 8.190 nan 0.000 0.462 311 D N 0.393 120.791 120.400 -0.003 0.000 2.178 311 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 311 D C 2.123 178.396 176.300 -0.045 0.000 0.974 311 D CA 1.284 55.264 54.000 -0.034 0.000 0.841 311 D CB -0.062 40.698 40.800 -0.066 0.000 0.953 311 D HN 0.365 nan 8.370 nan 0.000 0.478 312 A N 0.407 123.188 122.820 -0.066 0.000 1.908 312 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 312 A C 2.165 179.719 177.584 -0.050 0.000 1.181 312 A CA 1.859 53.809 52.037 -0.145 0.000 0.627 312 A CB -0.758 18.024 19.000 -0.363 0.000 0.818 312 A HN 0.423 nan 8.150 nan 0.000 0.445 313 E N -0.250 119.981 120.200 0.051 0.000 2.072 313 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 313 E C 2.150 178.771 176.600 0.035 0.000 0.985 313 E CA 0.935 57.382 56.400 0.079 0.000 0.801 313 E CB -0.268 29.512 29.700 0.133 0.000 0.750 313 E HN 0.520 nan 8.360 nan 0.000 0.452 314 A N 1.382 124.215 122.820 0.021 0.000 1.940 314 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 314 A C 2.102 179.680 177.584 -0.011 0.000 1.176 314 A CA 1.333 53.373 52.037 0.004 0.000 0.631 314 A CB -0.445 18.553 19.000 -0.003 0.000 0.814 314 A HN 0.185 nan 8.150 nan 0.000 0.446 315 R N -1.479 119.005 120.500 -0.028 0.000 2.307 315 R HA 0.128 4.467 4.340 -0.001 0.000 0.199 315 R C 1.190 177.469 176.300 -0.034 0.000 1.000 315 R CA 0.574 56.650 56.100 -0.040 0.000 1.023 315 R CB -0.180 30.081 30.300 -0.066 0.000 0.908 315 R HN 0.747 nan 8.270 nan 0.000 0.473 316 G N 1.136 109.924 108.800 -0.020 0.000 2.132 316 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.228 316 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.228 316 G C 0.152 175.041 174.900 -0.018 0.000 1.000 316 G CA -0.069 45.025 45.100 -0.009 0.000 0.693 316 G HN 0.125 nan 8.290 nan 0.000 0.515 317 V N 1.307 121.195 119.914 -0.043 0.000 2.599 317 V HA 0.285 4.405 4.120 -0.001 0.000 0.300 317 V C 0.714 176.803 176.094 -0.009 0.000 1.034 317 V CA 0.124 62.385 62.300 -0.065 0.000 1.115 317 V CB 1.076 32.796 31.823 -0.171 0.000 0.934 317 V HN 0.293 nan 8.190 nan 0.000 0.485 318 K N 2.883 123.285 120.400 0.004 0.000 2.118 318 K HA 0.549 4.869 4.320 -0.001 0.000 0.254 318 K C 1.054 177.689 176.600 0.059 0.000 0.961 318 K CA 0.056 56.365 56.287 0.036 0.000 0.876 318 K CB 1.312 33.836 32.500 0.039 0.000 1.077 318 K HN 0.997 nan 8.250 nan 0.000 0.440 319 G N 1.338 110.175 108.800 0.061 0.000 2.179 319 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 319 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 319 G C -0.369 174.553 174.900 0.037 0.000 1.010 319 G CA 0.126 45.282 45.100 0.094 0.000 0.736 319 G HN 0.445 nan 8.290 nan 0.000 0.513 320 F N 2.905 122.655 119.950 -0.333 0.000 2.368 320 F HA 0.565 5.091 4.527 -0.001 0.000 0.362 320 F C 0.265 175.724 175.800 -0.569 0.000 1.137 320 F CA -1.552 56.268 58.000 -0.300 0.000 1.161 320 F CB 0.345 39.247 39.000 -0.163 0.000 1.265 320 F HN 0.218 nan 8.300 nan 0.000 0.530 321 H N 5.822 124.721 119.070 -0.286 0.000 2.429 321 H HA 0.258 4.814 4.556 -0.001 0.000 0.231 321 H C -2.351 172.727 175.328 -0.417 0.000 1.416 321 H CA -1.699 54.148 56.048 -0.336 0.000 1.443 321 H CB 0.302 29.987 29.762 -0.128 0.000 1.591 321 H HN 0.415 nan 8.280 nan 0.000 0.507 322 P HA 0.095 nan 4.420 nan 0.000 0.266 322 P C -0.115 176.868 177.300 -0.527 0.000 1.195 322 P CA -0.177 62.552 63.100 -0.620 0.000 0.768 322 P CB 0.894 32.073 31.700 -0.869 0.000 0.838 323 A N 2.821 125.445 122.820 -0.326 0.000 2.736 323 A HA 0.245 4.565 4.320 -0.001 0.000 0.335 323 A C -0.334 177.218 177.584 -0.054 0.000 1.446 323 A CA -0.419 51.530 52.037 -0.147 0.000 1.028 323 A CB -0.871 18.162 19.000 0.055 0.000 1.154 323 A HN 0.642 nan 8.150 nan 0.000 0.507 324 H N 1.155 120.267 119.070 0.070 0.000 2.582 324 H HA 0.560 5.115 4.556 -0.001 0.000 0.345 324 H C -0.019 175.436 175.328 0.211 0.000 1.104 324 H CA 0.007 56.188 56.048 0.221 0.000 1.390 324 H CB 1.235 31.227 29.762 0.385 0.000 1.461 324 H HN 0.710 nan 8.280 nan 0.000 0.551 325 M N 2.820 122.660 119.600 0.399 0.000 2.520 325 M HA 0.381 4.861 4.480 -0.001 0.000 0.280 325 M C -1.776 174.600 176.300 0.126 0.000 1.232 325 M CA -0.693 54.687 55.300 0.132 0.000 0.892 325 M CB 2.055 34.572 32.600 -0.139 0.000 1.728 325 M HN 0.517 nan 8.290 nan 0.000 0.475 326 I N 2.525 123.127 120.570 0.053 0.000 2.365 326 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 326 I C -0.752 175.305 176.117 -0.099 0.000 1.004 326 I CA -0.090 61.255 61.300 0.074 0.000 1.311 326 I CB 1.117 39.153 38.000 0.061 0.000 1.401 326 I HN 0.514 nan 8.210 nan 0.000 0.491 327 D N 6.774 127.145 120.400 -0.048 0.000 2.358 327 D HA 0.361 5.001 4.640 -0.001 0.000 0.253 327 D C -0.993 175.307 176.300 -0.001 0.000 1.288 327 D CA -0.246 53.734 54.000 -0.034 0.000 0.950 327 D CB 0.916 41.718 40.800 0.002 0.000 1.197 327 D HN 0.489 nan 8.370 nan 0.000 0.550 328 Q N 0.581 120.349 119.800 -0.053 0.000 2.495 328 Q HA 0.582 4.922 4.340 -0.001 0.000 0.287 328 Q C -1.230 174.574 176.000 -0.327 0.000 1.078 328 Q CA -1.086 54.624 55.803 -0.155 0.000 0.793 328 Q CB 2.431 31.082 28.738 -0.145 0.000 1.459 328 Q HN 0.231 nan 8.270 nan 0.000 0.422 329 S N 0.022 115.493 115.700 -0.382 0.000 2.519 329 S HA 0.446 4.915 4.470 -0.001 0.000 0.309 329 S C -1.732 172.608 174.600 -0.434 0.000 1.100 329 S CA -0.537 57.475 58.200 -0.313 0.000 1.059 329 S CB 0.314 63.470 63.200 -0.073 0.000 1.008 329 S HN 0.578 nan 8.310 nan 0.000 0.478 330 H N 4.080 123.189 119.070 0.065 0.000 2.690 330 H HA 0.412 4.967 4.556 -0.001 0.000 0.280 330 H C 0.500 175.876 175.328 0.080 0.000 1.138 330 H CA -0.798 55.287 56.048 0.061 0.000 1.241 330 H CB 0.626 30.412 29.762 0.039 0.000 1.394 330 H HN 0.491 nan 8.280 nan 0.000 0.489 331 N N 1.815 120.606 118.700 0.152 0.000 2.405 331 N HA -0.050 4.689 4.740 -0.001 0.000 0.175 331 N C 0.998 176.613 175.510 0.176 0.000 1.051 331 N CA 0.664 53.813 53.050 0.164 0.000 0.899 331 N CB 0.894 39.478 38.487 0.161 0.000 1.000 331 N HN 0.488 nan 8.380 nan 0.000 0.451 332 V N -2.289 117.712 119.914 0.145 0.000 3.111 332 V HA 0.450 4.569 4.120 -0.001 0.000 0.343 332 V C 0.002 176.150 176.094 0.090 0.000 1.417 332 V CA -0.262 62.102 62.300 0.106 0.000 1.142 332 V CB -0.175 31.692 31.823 0.074 0.000 1.114 332 V HN 0.155 nan 8.190 nan 0.000 0.520 333 T N -3.833 110.786 114.554 0.108 0.000 2.787 333 T HA 0.453 4.803 4.350 -0.001 0.000 0.297 333 T C -1.205 173.538 174.700 0.072 0.000 1.221 333 T CA -0.324 61.824 62.100 0.080 0.000 1.006 333 T CB 2.044 70.953 68.868 0.067 0.000 1.328 333 T HN 0.166 nan 8.240 nan 0.000 0.509 334 D N 1.360 121.787 120.400 0.046 0.000 2.358 334 D HA 0.231 4.870 4.640 -0.001 0.000 0.258 334 D C -1.507 174.752 176.300 -0.067 0.000 1.223 334 D CA -1.841 52.182 54.000 0.040 0.000 0.886 334 D CB 1.385 42.239 40.800 0.089 0.000 1.120 334 D HN 0.121 nan 8.370 nan 0.000 0.482 335 P HA -0.156 nan 4.420 nan 0.000 0.216 335 P C 1.643 178.719 177.300 -0.373 0.000 1.154 335 P CA 1.072 64.028 63.100 -0.241 0.000 0.865 335 P CB 0.248 31.933 31.700 -0.025 0.000 0.789 336 I N -0.561 119.858 120.570 -0.251 0.000 2.226 336 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 336 I C 2.262 178.102 176.117 -0.462 0.000 1.100 336 I CA 1.555 62.641 61.300 -0.358 0.000 1.374 336 I CB -0.691 37.060 38.000 -0.415 0.000 1.057 336 I HN 0.030 nan 8.210 nan 0.000 0.413 337 E N 0.426 120.357 120.200 -0.448 0.000 2.077 337 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 337 E C 2.356 178.815 176.600 -0.235 0.000 0.989 337 E CA 1.421 57.618 56.400 -0.338 0.000 0.800 337 E CB -0.113 29.481 29.700 -0.176 0.000 0.746 337 E HN 0.341 nan 8.360 nan 0.000 0.452 338 S N 1.007 116.548 115.700 -0.264 0.000 2.356 338 S HA -0.094 4.375 4.470 -0.001 0.000 0.223 338 S C 2.034 176.502 174.600 -0.221 0.000 1.032 338 S CA 0.768 58.832 58.200 -0.227 0.000 1.005 338 S CB -0.152 62.863 63.200 -0.308 0.000 0.867 338 S HN 0.175 nan 8.310 nan 0.000 0.449 339 L N 0.843 121.860 121.223 -0.343 0.000 2.083 339 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 339 L C 2.157 178.949 176.870 -0.131 0.000 1.083 339 L CA 0.975 55.701 54.840 -0.190 0.000 0.752 339 L CB -0.512 41.423 42.059 -0.206 0.000 0.899 339 L HN 0.319 nan 8.230 nan 0.000 0.433 340 I N 0.004 120.471 120.570 -0.171 0.000 2.142 340 I HA -0.306 3.864 4.170 -0.001 0.000 0.240 340 I C 2.079 178.149 176.117 -0.079 0.000 1.078 340 I CA 1.341 62.562 61.300 -0.131 0.000 1.343 340 I CB -0.327 37.570 38.000 -0.172 0.000 1.046 340 I HN 0.331 nan 8.210 nan 0.000 0.405 341 N N 0.344 119.000 118.700 -0.074 0.000 2.381 341 N HA -0.096 4.643 4.740 -0.001 0.000 0.182 341 N C 1.919 177.420 175.510 -0.015 0.000 1.025 341 N CA 0.964 53.992 53.050 -0.037 0.000 0.888 341 N CB -0.143 38.328 38.487 -0.026 0.000 0.965 341 N HN 0.205 nan 8.380 nan 0.000 0.438 342 S N 0.380 116.075 115.700 -0.009 0.000 2.377 342 S HA 0.052 4.521 4.470 -0.001 0.000 0.223 342 S C 2.069 176.669 174.600 0.000 0.000 1.030 342 S CA 0.821 59.035 58.200 0.023 0.000 0.970 342 S CB -0.214 63.026 63.200 0.067 0.000 0.830 342 S HN 0.463 nan 8.310 nan 0.000 0.473 343 A N 2.335 125.149 122.820 -0.010 0.000 1.940 343 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 343 A C 1.843 179.418 177.584 -0.015 0.000 1.176 343 A CA 1.690 53.724 52.037 -0.004 0.000 0.631 343 A CB -0.866 18.133 19.000 -0.000 0.000 0.814 343 A HN 0.616 nan 8.150 nan 0.000 0.446 344 N N -0.646 118.040 118.700 -0.022 0.000 2.084 344 N HA -0.147 4.592 4.740 -0.001 0.000 0.190 344 N C 1.624 177.102 175.510 -0.052 0.000 1.030 344 N CA 1.124 54.156 53.050 -0.029 0.000 0.849 344 N CB -0.136 38.336 38.487 -0.024 0.000 1.012 344 N HN 0.363 nan 8.380 nan 0.000 0.423 345 E N 1.056 121.232 120.200 -0.041 0.000 2.153 345 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 345 E C 2.007 178.547 176.600 -0.100 0.000 0.988 345 E CA 0.659 57.036 56.400 -0.039 0.000 0.811 345 E CB -0.124 29.581 29.700 0.010 0.000 0.746 345 E HN 0.487 nan 8.360 nan 0.000 0.466 346 I N 0.307 120.790 120.570 -0.145 0.000 2.252 346 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 346 I C 2.553 178.370 176.117 -0.500 0.000 1.102 346 I CA 0.901 62.025 61.300 -0.294 0.000 1.385 346 I CB -0.163 37.652 38.000 -0.309 0.000 1.064 346 I HN -0.027 nan 8.210 nan 0.000 0.414 347 R N 0.174 120.494 120.500 -0.299 0.000 2.115 347 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 347 R C 2.420 178.546 176.300 -0.290 0.000 1.111 347 R CA 0.835 56.748 56.100 -0.312 0.000 0.976 347 R CB -0.219 30.032 30.300 -0.082 0.000 0.870 347 R HN 0.306 nan 8.270 nan 0.000 0.445 348 R N 0.526 120.897 120.500 -0.215 0.000 2.073 348 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 348 R C 2.102 178.296 176.300 -0.177 0.000 1.134 348 R CA 1.609 57.616 56.100 -0.156 0.000 0.952 348 R CB -0.217 30.028 30.300 -0.091 0.000 0.850 348 R HN 0.183 nan 8.270 nan 0.000 0.433 349 A N 0.049 122.741 122.820 -0.214 0.000 1.933 349 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 349 A C 2.004 179.350 177.584 -0.398 0.000 1.175 349 A CA 1.338 53.309 52.037 -0.110 0.000 0.628 349 A CB -0.862 18.151 19.000 0.021 0.000 0.814 349 A HN 0.623 nan 8.150 nan 0.000 0.444 350 Y N 0.797 120.385 120.300 -1.186 0.000 2.145 350 Y HA -0.115 4.435 4.550 -0.001 0.000 0.286 350 Y C 2.634 178.234 175.900 -0.500 0.000 1.145 350 Y CA 1.253 58.626 58.100 -1.213 0.000 1.148 350 Y CB -0.773 36.685 38.460 -1.671 0.000 0.981 350 Y HN 0.298 nan 8.280 nan 0.000 0.507 351 A N 0.271 122.788 122.820 -0.505 0.000 1.908 351 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 351 A C 2.124 179.560 177.584 -0.246 0.000 1.181 351 A CA 2.057 53.856 52.037 -0.397 0.000 0.627 351 A CB -0.832 18.039 19.000 -0.214 0.000 0.818 351 A HN 0.690 nan 8.150 nan 0.000 0.445 352 Q N -0.715 119.023 119.800 -0.103 0.000 2.124 352 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 352 Q C 2.368 178.508 176.000 0.234 0.000 0.977 352 Q CA 1.333 57.181 55.803 0.075 0.000 0.850 352 Q CB -0.397 28.437 28.738 0.160 0.000 0.901 352 Q HN 0.693 nan 8.270 nan 0.000 0.429 353 A N 0.804 123.705 122.820 0.136 0.000 1.972 353 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 353 A C 1.992 179.531 177.584 -0.076 0.000 1.169 353 A CA 0.967 53.006 52.037 0.003 0.000 0.635 353 A CB -0.543 18.375 19.000 -0.137 0.000 0.810 353 A HN 0.298 nan 8.150 nan 0.000 0.446 354 L N -0.638 120.453 121.223 -0.220 0.000 2.275 354 L HA -0.077 4.262 4.340 -0.001 0.000 0.215 354 L C 2.066 178.875 176.870 -0.101 0.000 1.119 354 L CA 0.535 55.245 54.840 -0.217 0.000 0.790 354 L CB -0.372 41.466 42.059 -0.368 0.000 0.919 354 L HN 0.377 nan 8.230 nan 0.000 0.443 355 L N -0.726 120.464 121.223 -0.055 0.000 2.395 355 L HA 0.011 4.351 4.340 -0.001 0.000 0.218 355 L C 0.815 177.700 176.870 0.025 0.000 1.130 355 L CA -0.200 54.628 54.840 -0.020 0.000 0.826 355 L CB -0.102 41.945 42.059 -0.021 0.000 0.941 355 L HN -0.029 nan 8.230 nan 0.000 0.451 356 V N 1.366 121.319 119.914 0.065 0.000 2.557 356 V HA -0.125 3.994 4.120 -0.001 0.000 0.301 356 V C 0.486 176.608 176.094 0.047 0.000 1.026 356 V CA 0.158 62.512 62.300 0.090 0.000 1.137 356 V CB 0.549 32.435 31.823 0.106 0.000 0.917 356 V HN 0.153 nan 8.190 nan 0.000 0.484 357 D N 5.722 126.154 120.400 0.054 0.000 2.416 357 D HA 0.078 4.717 4.640 -0.001 0.000 0.240 357 D C 1.366 177.684 176.300 0.030 0.000 1.250 357 D CA -0.286 53.734 54.000 0.033 0.000 0.967 357 D CB 0.507 41.331 40.800 0.040 0.000 1.059 357 D HN 0.357 nan 8.370 nan 0.000 0.512 358 R N 2.895 123.403 120.500 0.013 0.000 2.096 358 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 358 R C 1.777 178.070 176.300 -0.012 0.000 1.127 358 R CA 1.192 57.294 56.100 0.004 0.000 0.968 358 R CB -0.778 29.520 30.300 -0.004 0.000 0.861 358 R HN 0.486 nan 8.270 nan 0.000 0.440 359 A N 1.297 124.103 122.820 -0.024 0.000 1.877 359 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 359 A C 2.430 179.960 177.584 -0.089 0.000 1.186 359 A CA 1.779 53.787 52.037 -0.049 0.000 0.620 359 A CB -0.574 18.398 19.000 -0.047 0.000 0.822 359 A HN 0.340 nan 8.150 nan 0.000 0.443 360 A N -0.537 122.233 122.820 -0.083 0.000 1.877 360 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 360 A C 2.138 179.629 177.584 -0.154 0.000 1.186 360 A CA 1.714 53.648 52.037 -0.171 0.000 0.620 360 A CB -0.662 18.324 19.000 -0.023 0.000 0.822 360 A HN 0.683 nan 8.150 nan 0.000 0.443 361 L N -0.011 121.232 121.223 0.033 0.000 2.042 361 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 361 L C 2.608 179.505 176.870 0.044 0.000 1.076 361 L CA 2.631 57.541 54.840 0.116 0.000 0.749 361 L CB -0.812 41.302 42.059 0.093 0.000 0.893 361 L HN 0.366 nan 8.230 nan 0.000 0.432 362 S N -0.653 115.036 115.700 -0.017 0.000 2.370 362 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 362 S C 2.068 176.634 174.600 -0.058 0.000 1.033 362 S CA 1.344 59.526 58.200 -0.030 0.000 1.011 362 S CB -0.913 62.262 63.200 -0.040 0.000 0.852 362 S HN 0.667 nan 8.310 nan 0.000 0.457 363 G N -0.431 108.281 108.800 -0.147 0.000 2.421 363 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 363 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 363 G C 1.147 175.958 174.900 -0.147 0.000 1.171 363 G CA 0.972 45.947 45.100 -0.208 0.000 0.775 363 G HN 0.601 nan 8.290 nan 0.000 0.543 364 Y N 0.998 121.298 120.300 0.001 0.000 2.352 364 Y HA -0.027 4.522 4.550 -0.001 0.000 0.292 364 Y C 3.076 178.977 175.900 0.001 0.000 1.136 364 Y CA 1.044 59.146 58.100 0.003 0.000 1.227 364 Y CB -0.412 38.053 38.460 0.007 0.000 0.991 364 Y HN 0.305 nan 8.280 nan 0.000 0.545 365 Q N -0.291 119.587 119.800 0.130 0.000 2.083 365 Q HA -0.141 4.199 4.340 -0.001 0.000 0.198 365 Q C 1.959 177.985 176.000 0.044 0.000 0.969 365 Q CA 1.144 56.991 55.803 0.074 0.000 0.838 365 Q CB -0.050 28.714 28.738 0.044 0.000 0.900 365 Q HN 0.371 nan 8.270 nan 0.000 0.436 366 E N 0.988 121.203 120.200 0.024 0.000 2.150 366 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 366 E C 1.016 177.629 176.600 0.021 0.000 0.985 366 E CA 0.935 57.341 56.400 0.011 0.000 0.814 366 E CB -0.041 29.653 29.700 -0.009 0.000 0.752 366 E HN 0.358 nan 8.360 nan 0.000 0.466 367 D N 0.211 120.634 120.400 0.039 0.000 2.340 367 D HA 0.008 4.647 4.640 -0.001 0.000 0.220 367 D C -0.299 176.036 176.300 0.058 0.000 1.039 367 D CA -0.023 54.006 54.000 0.049 0.000 0.866 367 D CB -0.231 40.608 40.800 0.065 0.000 0.913 367 D HN 0.150 nan 8.370 nan 0.000 0.523 368 N N 1.455 120.190 118.700 0.058 0.000 2.740 368 N HA -0.184 4.556 4.740 -0.001 0.000 0.248 368 N C -0.656 174.884 175.510 0.050 0.000 1.062 368 N CA 0.420 53.498 53.050 0.047 0.000 0.704 368 N CB -0.677 37.827 38.487 0.029 0.000 0.968 368 N HN 0.096 nan 8.380 nan 0.000 0.547 369 D N -0.021 120.428 120.400 0.082 0.000 2.564 369 D HA 0.461 5.100 4.640 -0.001 0.000 0.226 369 D C 1.093 177.395 176.300 0.002 0.000 1.149 369 D CA 0.257 54.288 54.000 0.052 0.000 0.994 369 D CB 0.162 41.037 40.800 0.126 0.000 1.029 369 D HN 0.367 nan 8.370 nan 0.000 0.517 370 A N 3.474 126.293 122.820 -0.003 0.000 1.908 370 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 370 A C 2.078 179.634 177.584 -0.046 0.000 1.181 370 A CA 1.094 53.124 52.037 -0.011 0.000 0.627 370 A CB -0.518 18.480 19.000 -0.004 0.000 0.818 370 A HN 0.600 nan 8.150 nan 0.000 0.445 371 L N -1.356 119.824 121.223 -0.071 0.000 1.994 371 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 371 L C 2.464 179.231 176.870 -0.172 0.000 1.071 371 L CA 1.877 56.660 54.840 -0.096 0.000 0.745 371 L CB -0.232 41.776 42.059 -0.087 0.000 0.892 371 L HN 0.282 nan 8.230 nan 0.000 0.431 372 M N -0.582 118.827 119.600 -0.318 0.000 2.296 372 M HA -0.076 4.404 4.480 -0.001 0.000 0.265 372 M C 2.391 178.376 176.300 -0.524 0.000 1.064 372 M CA 1.496 56.420 55.300 -0.627 0.000 1.109 372 M CB -1.518 30.274 32.600 -1.345 0.000 1.396 372 M HN 0.480 nan 8.290 nan 0.000 0.430 373 A N -0.748 121.923 122.820 -0.248 0.000 1.873 373 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 373 A C 2.392 179.990 177.584 0.024 0.000 1.186 373 A CA 2.302 54.346 52.037 0.011 0.000 0.616 373 A CB -1.118 17.928 19.000 0.075 0.000 0.823 373 A HN 0.423 nan 8.150 nan 0.000 0.442 374 T N -1.019 113.534 114.554 -0.002 0.000 2.867 374 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 374 T C 1.898 176.621 174.700 0.039 0.000 1.057 374 T CA 1.762 63.889 62.100 0.045 0.000 1.136 374 T CB -0.207 68.682 68.868 0.036 0.000 0.874 374 T HN 0.593 nan 8.240 nan 0.000 0.466 375 E N 0.420 120.602 120.200 -0.030 0.000 2.204 375 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 375 E C 2.116 178.720 176.600 0.007 0.000 0.989 375 E CA 1.435 57.813 56.400 -0.035 0.000 0.824 375 E CB -0.595 29.049 29.700 -0.092 0.000 0.756 375 E HN 0.380 nan 8.360 nan 0.000 0.477 376 T N 0.754 115.326 114.554 0.029 0.000 2.821 376 T HA -0.048 4.301 4.350 -0.001 0.000 0.267 376 T C 1.708 176.491 174.700 0.139 0.000 1.046 376 T CA 1.161 63.324 62.100 0.104 0.000 1.139 376 T CB -0.148 68.835 68.868 0.191 0.000 0.871 376 T HN 0.143 nan 8.240 nan 0.000 0.454 377 L N 0.332 121.661 121.223 0.176 0.000 2.072 377 L HA -0.035 4.305 4.340 -0.001 0.000 0.205 377 L C 2.740 179.750 176.870 0.233 0.000 1.079 377 L CA 0.947 55.970 54.840 0.305 0.000 0.752 377 L CB -0.389 41.901 42.059 0.386 0.000 0.906 377 L HN 0.067 nan 8.230 nan 0.000 0.436 378 K N 0.501 120.981 120.400 0.134 0.000 2.097 378 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 378 K C 2.121 178.718 176.600 -0.005 0.000 1.049 378 K CA 1.187 57.497 56.287 0.038 0.000 0.933 378 K CB -0.285 32.203 32.500 -0.020 0.000 0.717 378 K HN 0.299 nan 8.250 nan 0.000 0.442 379 R N 0.207 120.714 120.500 0.010 0.000 2.127 379 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 379 R C 2.242 178.525 176.300 -0.027 0.000 1.134 379 R CA 1.274 57.366 56.100 -0.014 0.000 0.975 379 R CB -0.231 30.074 30.300 0.008 0.000 0.865 379 R HN 0.169 nan 8.270 nan 0.000 0.447 380 A N 0.069 122.898 122.820 0.015 0.000 1.855 380 A HA -0.159 4.161 4.320 -0.001 0.000 0.213 380 A C 1.919 179.436 177.584 -0.111 0.000 1.195 380 A CA 0.769 52.815 52.037 0.016 0.000 0.610 380 A CB -0.684 18.422 19.000 0.176 0.000 0.837 380 A HN 0.393 nan 8.150 nan 0.000 0.444 381 Y N 0.959 120.995 120.300 -0.441 0.000 2.224 381 Y HA -0.167 4.383 4.550 -0.001 0.000 0.289 381 Y C 2.343 178.031 175.900 -0.353 0.000 1.146 381 Y CA 1.900 59.588 58.100 -0.687 0.000 1.182 381 Y CB -0.231 37.629 38.460 -1.000 0.000 0.983 381 Y HN 0.230 nan 8.280 nan 0.000 0.524 382 R N -0.293 119.985 120.500 -0.370 0.000 2.237 382 R HA -0.025 4.314 4.340 -0.001 0.000 0.219 382 R C 0.400 176.516 176.300 -0.306 0.000 1.080 382 R CA 0.949 56.829 56.100 -0.366 0.000 0.995 382 R CB -0.598 29.585 30.300 -0.195 0.000 0.875 382 R HN 0.174 nan 8.270 nan 0.000 0.462 383 T N 1.675 116.078 114.554 -0.252 0.000 2.853 383 T HA -0.037 4.313 4.350 -0.001 0.000 0.298 383 T C -0.128 174.446 174.700 -0.210 0.000 0.978 383 T CA -0.061 61.925 62.100 -0.190 0.000 1.152 383 T CB 0.876 69.659 68.868 -0.142 0.000 0.914 383 T HN 0.002 nan 8.240 nan 0.000 0.539 384 D N 3.403 123.700 120.400 -0.171 0.000 2.402 384 D HA 0.097 4.737 4.640 -0.001 0.000 0.235 384 D C 1.118 177.345 176.300 -0.122 0.000 1.226 384 D CA -0.738 53.170 54.000 -0.152 0.000 0.918 384 D CB 0.326 41.053 40.800 -0.122 0.000 1.043 384 D HN 0.341 nan 8.370 nan 0.000 0.506 385 V N 1.619 121.460 119.914 -0.122 0.000 3.620 385 V HA 0.109 4.229 4.120 -0.001 0.000 0.286 385 V C 1.699 177.758 176.094 -0.058 0.000 1.288 385 V CA 0.073 62.316 62.300 -0.095 0.000 1.178 385 V CB -0.107 31.654 31.823 -0.105 0.000 0.986 385 V HN 0.278 nan 8.190 nan 0.000 0.431 386 E N 2.603 122.770 120.200 -0.054 0.000 2.097 386 E HA -0.115 4.235 4.350 -0.001 0.000 0.196 386 E C -0.161 176.446 176.600 0.012 0.000 1.000 386 E CA 2.272 58.656 56.400 -0.027 0.000 0.804 386 E CB -1.437 28.245 29.700 -0.030 0.000 0.740 386 E HN 0.512 nan 8.360 nan 0.000 0.454 387 P HA -0.096 nan 4.420 nan 0.000 0.218 387 P C 1.215 178.644 177.300 0.215 0.000 1.149 387 P CA 1.231 64.400 63.100 0.116 0.000 0.817 387 P CB -0.016 31.747 31.700 0.104 0.000 0.785 388 I N -1.809 118.846 120.570 0.141 0.000 2.252 388 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 388 I C 1.909 178.089 176.117 0.105 0.000 1.102 388 I CA 1.063 62.471 61.300 0.181 0.000 1.385 388 I CB -0.583 37.449 38.000 0.053 0.000 1.064 388 I HN -0.099 nan 8.210 nan 0.000 0.414 389 L N 0.841 122.091 121.223 0.045 0.000 2.046 389 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 389 L C 2.692 179.578 176.870 0.026 0.000 1.077 389 L CA 2.162 57.016 54.840 0.023 0.000 0.747 389 L CB -1.267 40.789 42.059 -0.004 0.000 0.896 389 L HN 0.195 nan 8.230 nan 0.000 0.432 390 A N -0.955 121.883 122.820 0.029 0.000 1.898 390 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 390 A C 2.315 179.895 177.584 -0.006 0.000 1.181 390 A CA 1.630 53.676 52.037 0.014 0.000 0.620 390 A CB -0.497 18.513 19.000 0.017 0.000 0.819 390 A HN 0.390 nan 8.150 nan 0.000 0.442 391 E N 0.376 120.567 120.200 -0.015 0.000 2.106 391 E HA -0.026 4.323 4.350 -0.001 0.000 0.192 391 E C 1.966 178.524 176.600 -0.070 0.000 0.984 391 E CA 1.485 57.812 56.400 -0.121 0.000 0.806 391 E CB -0.472 29.020 29.700 -0.347 0.000 0.750 391 E HN 0.447 nan 8.360 nan 0.000 0.458 392 A N 0.905 123.722 122.820 -0.005 0.000 1.877 392 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 392 A C 2.256 179.850 177.584 0.017 0.000 1.186 392 A CA 1.743 53.790 52.037 0.016 0.000 0.620 392 A CB -0.504 18.521 19.000 0.041 0.000 0.822 392 A HN 0.216 nan 8.150 nan 0.000 0.443 393 R N -1.129 119.381 120.500 0.017 0.000 2.070 393 R HA -0.125 4.215 4.340 -0.001 0.000 0.233 393 R C 2.575 178.881 176.300 0.010 0.000 1.137 393 R CA 1.546 57.658 56.100 0.021 0.000 0.945 393 R CB -0.375 29.936 30.300 0.018 0.000 0.845 393 R HN 0.554 nan 8.270 nan 0.000 0.430 394 R N 1.100 121.594 120.500 -0.010 0.000 2.096 394 R HA -0.147 4.192 4.340 -0.001 0.000 0.240 394 R C 2.127 178.417 176.300 -0.018 0.000 1.139 394 R CA 1.658 57.746 56.100 -0.020 0.000 0.952 394 R CB -0.053 30.219 30.300 -0.047 0.000 0.854 394 R HN 0.175 nan 8.270 nan 0.000 0.436 395 R N -0.698 119.785 120.500 -0.027 0.000 2.189 395 R HA -0.044 4.296 4.340 -0.001 0.000 0.223 395 R C 1.459 177.765 176.300 0.009 0.000 1.092 395 R CA 1.574 57.663 56.100 -0.019 0.000 0.989 395 R CB 0.082 30.363 30.300 -0.031 0.000 0.876 395 R HN 0.372 nan 8.270 nan 0.000 0.457 396 T N -3.854 110.715 114.554 0.024 0.000 3.134 396 T HA 0.312 4.661 4.350 -0.001 0.000 0.260 396 T C 1.082 175.809 174.700 0.045 0.000 1.027 396 T CA 0.228 62.353 62.100 0.042 0.000 0.913 396 T CB 1.183 70.091 68.868 0.066 0.000 1.046 396 T HN 0.311 nan 8.240 nan 0.000 0.553 397 G N 0.043 108.868 108.800 0.042 0.000 2.159 397 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.227 397 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.227 397 G C 0.446 175.383 174.900 0.060 0.000 0.986 397 G CA -0.279 44.858 45.100 0.061 0.000 0.651 397 G HN 0.991 nan 8.290 nan 0.000 0.523 398 G N -0.423 108.401 108.800 0.041 0.000 2.531 398 G HA2 0.832 4.792 3.960 -0.001 0.000 0.281 398 G HA3 0.832 4.792 3.960 -0.001 0.000 0.281 398 G C 0.168 175.084 174.900 0.027 0.000 1.382 398 G CA 0.205 45.326 45.100 0.035 0.000 1.045 398 G HN 1.515 nan 8.290 nan 0.000 0.533 399 A N -1.312 121.522 122.820 0.023 0.000 2.317 399 A HA 0.572 4.892 4.320 -0.001 0.000 0.327 399 A C 1.137 178.729 177.584 0.012 0.000 1.178 399 A CA -0.506 51.543 52.037 0.019 0.000 0.817 399 A CB 1.668 20.684 19.000 0.027 0.000 1.189 399 A HN 0.663 nan 8.150 nan 0.000 0.489 400 V N 1.250 121.168 119.914 0.007 0.000 2.287 400 V HA -0.121 3.999 4.120 -0.001 0.000 0.248 400 V C 0.837 176.935 176.094 0.007 0.000 1.053 400 V CA 2.468 64.770 62.300 0.003 0.000 1.027 400 V CB -0.286 31.536 31.823 -0.001 0.000 0.646 400 V HN 0.893 nan 8.190 nan 0.000 0.447 401 D N -1.506 118.901 120.400 0.012 0.000 2.408 401 D HA 0.241 4.881 4.640 -0.001 0.000 0.261 401 D C -1.956 174.358 176.300 0.023 0.000 1.190 401 D CA -2.079 51.929 54.000 0.014 0.000 0.910 401 D CB 1.937 42.746 40.800 0.016 0.000 1.097 401 D HN 0.060 nan 8.370 nan 0.000 0.522 402 P HA -0.176 nan 4.420 nan 0.000 0.214 402 P C 1.662 178.992 177.300 0.050 0.000 1.163 402 P CA 0.710 63.822 63.100 0.020 0.000 0.889 402 P CB 0.480 32.174 31.700 -0.010 0.000 0.790 403 V N -0.160 119.776 119.914 0.036 0.000 2.407 403 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 403 V C 2.461 178.632 176.094 0.129 0.000 1.055 403 V CA 2.191 64.537 62.300 0.077 0.000 1.049 403 V CB -1.762 30.083 31.823 0.036 0.000 0.662 403 V HN 0.108 nan 8.190 nan 0.000 0.455 404 A N -0.294 122.572 122.820 0.077 0.000 1.933 404 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 404 A C 2.396 180.020 177.584 0.068 0.000 1.175 404 A CA 2.444 54.519 52.037 0.064 0.000 0.628 404 A CB -0.867 18.155 19.000 0.038 0.000 0.814 404 A HN 0.502 nan 8.150 nan 0.000 0.444 405 T N -1.663 112.936 114.554 0.074 0.000 2.857 405 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 405 T C 1.778 176.534 174.700 0.094 0.000 1.048 405 T CA 1.476 63.616 62.100 0.066 0.000 1.139 405 T CB -0.406 68.496 68.868 0.058 0.000 0.874 405 T HN 0.574 nan 8.240 nan 0.000 0.455 406 Y N 2.372 122.673 120.300 0.002 0.000 2.128 406 Y HA -0.155 4.394 4.550 -0.001 0.000 0.284 406 Y C 2.446 178.371 175.900 0.042 0.000 1.154 406 Y CA 1.345 59.449 58.100 0.007 0.000 1.149 406 Y CB -0.185 38.267 38.460 -0.013 0.000 0.976 406 Y HN 0.002 nan 8.280 nan 0.000 0.505 407 R N -0.140 120.378 120.500 0.029 0.000 2.092 407 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 407 R C 2.486 178.742 176.300 -0.073 0.000 1.119 407 R CA 1.042 57.103 56.100 -0.064 0.000 0.970 407 R CB -0.630 29.699 30.300 0.049 0.000 0.864 407 R HN 0.437 nan 8.270 nan 0.000 0.440 408 A N 1.106 123.911 122.820 -0.025 0.000 2.019 408 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 408 A C 2.171 179.735 177.584 -0.034 0.000 1.164 408 A CA 1.774 53.799 52.037 -0.020 0.000 0.644 408 A CB -0.404 18.596 19.000 0.000 0.000 0.805 408 A HN 0.431 nan 8.150 nan 0.000 0.449 409 S N -1.556 114.113 115.700 -0.051 0.000 2.461 409 S HA 0.293 4.762 4.470 -0.001 0.000 0.228 409 S C 1.565 176.135 174.600 -0.051 0.000 1.005 409 S CA 1.207 59.388 58.200 -0.033 0.000 0.942 409 S CB -0.617 62.580 63.200 -0.005 0.000 0.776 409 S HN 1.937 nan 8.310 nan 0.000 0.514 410 G N 0.398 109.129 108.800 -0.115 0.000 2.160 410 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.251 410 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.251 410 G C 0.228 175.057 174.900 -0.118 0.000 1.008 410 G CA 0.486 45.519 45.100 -0.113 0.000 0.724 410 G HN 0.612 nan 8.290 nan 0.000 0.514 411 Y N 0.879 121.001 120.300 -0.297 0.000 2.114 411 Y HA -0.227 4.323 4.550 -0.001 0.000 0.282 411 Y C 2.794 178.611 175.900 -0.138 0.000 1.165 411 Y CA 2.883 60.857 58.100 -0.211 0.000 1.148 411 Y CB -0.188 38.132 38.460 -0.234 0.000 0.972 411 Y HN 0.340 nan 8.280 nan 0.000 0.504 412 R N 0.864 121.283 120.500 -0.135 0.000 2.091 412 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 412 R C 2.266 178.504 176.300 -0.104 0.000 1.136 412 R CA 1.773 57.846 56.100 -0.044 0.000 0.959 412 R CB -1.220 29.118 30.300 0.064 0.000 0.856 412 R HN 0.420 nan 8.270 nan 0.000 0.437 413 A N 0.760 123.518 122.820 -0.104 0.000 1.933 413 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 413 A C 2.260 179.778 177.584 -0.110 0.000 1.175 413 A CA 1.557 53.545 52.037 -0.081 0.000 0.628 413 A CB -0.642 18.319 19.000 -0.064 0.000 0.814 413 A HN 0.443 nan 8.150 nan 0.000 0.444 414 R N 0.298 120.698 120.500 -0.165 0.000 2.070 414 R HA -0.135 4.205 4.340 -0.001 0.000 0.233 414 R C 2.017 178.193 176.300 -0.206 0.000 1.137 414 R CA 2.424 58.414 56.100 -0.183 0.000 0.945 414 R CB -0.638 29.527 30.300 -0.225 0.000 0.845 414 R HN 0.505 nan 8.270 nan 0.000 0.430 415 V N -1.518 118.204 119.914 -0.320 0.000 2.809 415 V HA 0.080 4.199 4.120 -0.001 0.000 0.256 415 V C 2.274 178.302 176.094 -0.111 0.000 1.080 415 V CA 1.424 63.583 62.300 -0.234 0.000 1.102 415 V CB -0.758 30.885 31.823 -0.301 0.000 0.705 415 V HN 0.395 nan 8.190 nan 0.000 0.475 416 A N 0.687 123.451 122.820 -0.093 0.000 1.969 416 A HA 0.219 4.539 4.320 -0.001 0.000 0.218 416 A C 2.403 179.966 177.584 -0.035 0.000 1.169 416 A CA 1.850 53.862 52.037 -0.042 0.000 0.635 416 A CB -0.728 18.255 19.000 -0.029 0.000 0.810 416 A HN 0.887 nan 8.150 nan 0.000 0.445 417 A N -0.171 122.620 122.820 -0.049 0.000 1.975 417 A HA -0.007 4.312 4.320 -0.001 0.000 0.215 417 A C 1.815 179.382 177.584 -0.030 0.000 1.170 417 A CA 1.215 53.231 52.037 -0.035 0.000 0.656 417 A CB -0.275 18.702 19.000 -0.039 0.000 0.821 417 A HN 0.605 nan 8.150 nan 0.000 0.449 418 E N -0.338 119.837 120.200 -0.040 0.000 2.230 418 E HA 0.007 4.357 4.350 -0.001 0.000 0.192 418 E C 0.321 176.914 176.600 -0.012 0.000 0.987 418 E CA 0.218 56.602 56.400 -0.027 0.000 0.841 418 E CB 0.122 29.800 29.700 -0.037 0.000 0.783 418 E HN 0.472 nan 8.360 nan 0.000 0.481 419 R N 1.302 121.795 120.500 -0.012 0.000 2.604 419 R HA 0.337 4.676 4.340 -0.001 0.000 0.287 419 R C -2.450 173.854 176.300 0.007 0.000 0.970 419 R CA -2.086 54.017 56.100 0.005 0.000 0.946 419 R CB 0.748 31.054 30.300 0.011 0.000 1.127 419 R HN -0.119 nan 8.270 nan 0.000 0.473 420 P HA -0.017 nan 4.420 nan 0.000 0.273 420 P C -0.877 176.433 177.300 0.017 0.000 1.258 420 P CA 0.021 63.130 63.100 0.015 0.000 0.802 420 P CB 0.510 32.221 31.700 0.018 0.000 1.040 421 A N 0.000 122.830 122.820 0.017 0.000 2.254 421 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 421 A CA 0.000 52.050 52.037 0.021 0.000 0.836 421 A CB 0.000 19.012 19.000 0.020 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486