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 3itl_1_C 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 AHMINQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPAS VAGGGGII 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 0.000 176.212 176.600 -0.646 0.000 1.382 3 E CA 0.000 56.178 56.400 -0.370 0.000 0.976 3 E CB 0.000 29.604 29.700 -0.160 0.000 0.812 4 F N 1.826 121.790 119.950 0.023 0.000 2.810 4 F HA 0.310 4.839 4.527 0.002 0.000 0.373 4 F C 1.125 176.949 175.800 0.041 0.000 1.174 4 F CA -0.783 57.229 58.000 0.020 0.000 1.141 4 F CB 0.864 39.872 39.000 0.014 0.000 1.420 4 F HN 0.245 nan 8.300 nan 0.000 0.518 5 R N 1.134 121.742 120.500 0.179 0.000 2.117 5 R HA -0.050 4.291 4.340 0.002 0.000 0.243 5 R C 0.480 176.899 176.300 0.197 0.000 1.143 5 R CA 1.085 57.297 56.100 0.186 0.000 0.968 5 R CB -0.074 30.282 30.300 0.093 0.000 0.863 5 R HN 0.292 nan 8.270 nan 0.000 0.444 6 I N 0.965 121.625 120.570 0.150 0.000 2.339 6 I HA 0.245 4.416 4.170 0.002 0.000 0.290 6 I C 0.227 176.399 176.117 0.091 0.000 0.994 6 I CA -1.708 59.657 61.300 0.107 0.000 1.191 6 I CB 1.077 39.108 38.000 0.052 0.000 1.343 6 I HN -0.076 nan 8.210 nan 0.000 0.458 7 A N 6.076 128.934 122.820 0.064 0.000 2.567 7 A HA 0.010 4.332 4.320 0.002 0.000 0.240 7 A C 1.281 178.831 177.584 -0.056 0.000 1.053 7 A CA 0.201 52.247 52.037 0.016 0.000 0.755 7 A CB 0.071 19.079 19.000 0.014 0.000 0.978 7 A HN 0.831 nan 8.150 nan 0.000 0.507 8 Q N 1.016 120.728 119.800 -0.147 0.000 2.170 8 Q HA -0.204 4.137 4.340 0.002 0.000 0.203 8 Q C 1.368 177.293 176.000 -0.125 0.000 0.976 8 Q CA 1.615 57.287 55.803 -0.218 0.000 0.858 8 Q CB -0.103 28.424 28.738 -0.351 0.000 0.907 8 Q HN 0.997 nan 8.270 nan 0.000 0.433 9 D N 0.027 120.376 120.400 -0.085 0.000 2.178 9 D HA -0.130 4.511 4.640 0.002 0.000 0.201 9 D C 1.817 178.090 176.300 -0.044 0.000 0.980 9 D CA 1.033 54.999 54.000 -0.058 0.000 0.842 9 D CB -0.335 40.441 40.800 -0.040 0.000 0.948 9 D HN 0.122 nan 8.370 nan 0.000 0.472 10 V N 0.988 120.880 119.914 -0.037 0.000 2.358 10 V HA -0.191 3.930 4.120 0.002 0.000 0.246 10 V C 2.947 179.025 176.094 -0.028 0.000 1.047 10 V CA 1.059 63.344 62.300 -0.025 0.000 1.035 10 V CB -0.294 31.521 31.823 -0.013 0.000 0.658 10 V HN 0.097 nan 8.190 nan 0.000 0.452 11 V N 0.514 120.405 119.914 -0.039 0.000 2.295 11 V HA -0.248 3.873 4.120 0.002 0.000 0.246 11 V C 2.744 178.813 176.094 -0.043 0.000 1.049 11 V CA 2.072 64.349 62.300 -0.039 0.000 1.024 11 V CB -1.205 30.584 31.823 -0.057 0.000 0.648 11 V HN 0.545 nan 8.190 nan 0.000 0.447 12 A N -0.169 122.618 122.820 -0.055 0.000 1.902 12 A HA -0.258 4.064 4.320 0.002 0.000 0.217 12 A C 2.426 179.988 177.584 -0.037 0.000 1.181 12 A CA 2.095 54.102 52.037 -0.050 0.000 0.623 12 A CB -0.591 18.375 19.000 -0.058 0.000 0.818 12 A HN 0.461 nan 8.150 nan 0.000 0.443 13 R N -0.509 119.971 120.500 -0.033 0.000 2.082 13 R HA -0.156 4.185 4.340 0.002 0.000 0.234 13 R C 1.836 178.124 176.300 -0.021 0.000 1.136 13 R CA 1.721 57.806 56.100 -0.025 0.000 0.935 13 R CB -0.248 30.039 30.300 -0.022 0.000 0.842 13 R HN 0.433 nan 8.270 nan 0.000 0.430 14 E N 0.217 120.406 120.200 -0.018 0.000 2.268 14 E HA -0.130 4.221 4.350 0.002 0.000 0.195 14 E C 1.442 178.033 176.600 -0.015 0.000 0.995 14 E CA 0.916 57.308 56.400 -0.013 0.000 0.836 14 E CB -0.287 29.409 29.700 -0.007 0.000 0.763 14 E HN 0.517 nan 8.360 nan 0.000 0.491 15 N N 0.503 119.190 118.700 -0.021 0.000 2.220 15 N HA -0.094 4.648 4.740 0.002 0.000 0.182 15 N C 1.209 176.704 175.510 -0.025 0.000 1.023 15 N CA 0.648 53.684 53.050 -0.024 0.000 0.856 15 N CB 0.158 38.627 38.487 -0.031 0.000 0.997 15 N HN 0.041 nan 8.380 nan 0.000 0.429 16 D N 0.997 121.382 120.400 -0.025 0.000 2.144 16 D HA -0.168 4.473 4.640 0.002 0.000 0.199 16 D C 1.780 178.069 176.300 -0.019 0.000 0.984 16 D CA 0.805 54.791 54.000 -0.023 0.000 0.834 16 D CB -0.180 40.606 40.800 -0.023 0.000 0.955 16 D HN 0.230 nan 8.370 nan 0.000 0.465 17 R N 0.728 121.218 120.500 -0.017 0.000 2.152 17 R HA -0.045 4.297 4.340 0.002 0.000 0.232 17 R C 1.424 177.717 176.300 -0.012 0.000 1.117 17 R CA 1.001 57.093 56.100 -0.013 0.000 0.981 17 R CB 0.200 30.493 30.300 -0.011 0.000 0.870 17 R HN 0.090 nan 8.270 nan 0.000 0.451 18 R N -1.325 119.167 120.500 -0.014 0.000 2.437 18 R HA 0.251 4.592 4.340 0.002 0.000 0.257 18 R C 1.643 177.934 176.300 -0.015 0.000 0.927 18 R CA 0.363 56.455 56.100 -0.012 0.000 1.078 18 R CB 0.724 31.017 30.300 -0.011 0.000 1.161 18 R HN 0.100 nan 8.270 nan 0.000 0.529 19 A N 0.968 123.776 122.820 -0.019 0.000 1.908 19 A HA -0.208 4.114 4.320 0.002 0.000 0.218 19 A C 2.145 179.718 177.584 -0.017 0.000 1.181 19 A CA 2.044 54.066 52.037 -0.024 0.000 0.627 19 A CB -0.536 18.447 19.000 -0.028 0.000 0.818 19 A HN 0.259 nan 8.150 nan 0.000 0.445 20 S N -0.481 115.212 115.700 -0.013 0.000 2.359 20 S HA -0.090 4.382 4.470 0.002 0.000 0.224 20 S C 2.212 176.811 174.600 -0.002 0.000 1.035 20 S CA 1.771 59.967 58.200 -0.008 0.000 1.018 20 S CB -0.528 62.667 63.200 -0.007 0.000 0.876 20 S HN 0.855 nan 8.310 nan 0.000 0.448 21 A N 1.322 124.140 122.820 -0.003 0.000 1.902 21 A HA -0.011 4.311 4.320 0.002 0.000 0.217 21 A C 2.165 179.755 177.584 0.010 0.000 1.181 21 A CA 1.696 53.734 52.037 0.001 0.000 0.623 21 A CB -0.934 18.064 19.000 -0.003 0.000 0.818 21 A HN 0.577 nan 8.150 nan 0.000 0.443 22 L N 0.094 121.322 121.223 0.008 0.000 2.046 22 L HA -0.147 4.194 4.340 0.002 0.000 0.208 22 L C 2.260 179.160 176.870 0.050 0.000 1.077 22 L CA 2.714 57.568 54.840 0.022 0.000 0.747 22 L CB -0.661 41.395 42.059 -0.005 0.000 0.896 22 L HN 0.467 nan 8.230 nan 0.000 0.432 23 K N -0.878 119.537 120.400 0.024 0.000 2.063 23 K HA -0.201 4.121 4.320 0.002 0.000 0.208 23 K C 1.970 178.614 176.600 0.073 0.000 1.048 23 K CA 1.589 57.901 56.287 0.042 0.000 0.928 23 K CB -0.053 32.454 32.500 0.011 0.000 0.713 23 K HN 0.365 nan 8.250 nan 0.000 0.442 24 E N 1.084 121.309 120.200 0.042 0.000 2.051 24 E HA -0.180 4.172 4.350 0.002 0.000 0.192 24 E C 1.786 178.407 176.600 0.034 0.000 0.991 24 E CA 1.204 57.623 56.400 0.031 0.000 0.799 24 E CB -0.245 29.462 29.700 0.012 0.000 0.748 24 E HN 0.423 nan 8.360 nan 0.000 0.449 25 D N -0.229 120.196 120.400 0.041 0.000 2.144 25 D HA -0.142 4.499 4.640 0.002 0.000 0.200 25 D C 1.914 178.240 176.300 0.043 0.000 0.978 25 D CA 0.697 54.713 54.000 0.027 0.000 0.833 25 D CB -0.357 40.457 40.800 0.022 0.000 0.961 25 D HN 0.206 nan 8.370 nan 0.000 0.470 26 Y N 1.967 122.248 120.300 -0.031 0.000 2.200 26 Y HA -0.138 4.414 4.550 0.002 0.000 0.290 26 Y C 2.132 178.015 175.900 -0.028 0.000 1.137 26 Y CA 1.513 59.594 58.100 -0.031 0.000 1.163 26 Y CB 0.127 38.572 38.460 -0.026 0.000 0.988 26 Y HN -0.050 nan 8.280 nan 0.000 0.518 27 E N -0.292 119.973 120.200 0.109 0.000 2.106 27 E HA -0.180 4.171 4.350 0.002 0.000 0.192 27 E C 2.343 178.915 176.600 -0.047 0.000 0.984 27 E CA 0.841 57.261 56.400 0.032 0.000 0.806 27 E CB -0.278 29.457 29.700 0.058 0.000 0.750 27 E HN 0.553 nan 8.360 nan 0.000 0.458 28 A N 1.433 124.228 122.820 -0.042 0.000 1.873 28 A HA -0.158 4.163 4.320 0.002 0.000 0.215 28 A C 2.182 179.709 177.584 -0.096 0.000 1.186 28 A CA 1.005 53.008 52.037 -0.057 0.000 0.616 28 A CB -0.504 18.471 19.000 -0.042 0.000 0.823 28 A HN 0.217 nan 8.150 nan 0.000 0.442 29 L N 0.177 121.318 121.223 -0.136 0.000 2.093 29 L HA 0.016 4.357 4.340 0.002 0.000 0.208 29 L C 2.356 179.097 176.870 -0.215 0.000 1.085 29 L CA 2.247 56.980 54.840 -0.177 0.000 0.755 29 L CB -1.071 40.859 42.059 -0.215 0.000 0.904 29 L HN 0.293 nan 8.230 nan 0.000 0.435 30 G N -1.033 107.596 108.800 -0.285 0.000 2.422 30 G HA2 -0.251 3.711 3.960 0.002 0.000 0.218 30 G HA3 -0.251 3.711 3.960 0.002 0.000 0.218 30 G C 1.584 176.402 174.900 -0.138 0.000 1.146 30 G CA 0.790 45.737 45.100 -0.255 0.000 0.769 30 G HN 0.627 nan 8.290 nan 0.000 0.547 31 A N 1.064 123.821 122.820 -0.104 0.000 1.898 31 A HA -0.091 4.231 4.320 0.002 0.000 0.216 31 A C 2.210 179.754 177.584 -0.068 0.000 1.181 31 A CA 1.824 53.820 52.037 -0.068 0.000 0.620 31 A CB -0.554 18.415 19.000 -0.051 0.000 0.819 31 A HN 0.450 nan 8.150 nan 0.000 0.442 32 N N 0.434 119.087 118.700 -0.079 0.000 2.120 32 N HA -0.114 4.627 4.740 0.002 0.000 0.188 32 N C 1.758 177.225 175.510 -0.072 0.000 1.024 32 N CA 1.558 54.565 53.050 -0.072 0.000 0.852 32 N CB -0.264 38.176 38.487 -0.079 0.000 1.003 32 N HN 0.495 nan 8.380 nan 0.000 0.424 33 L N 0.789 121.958 121.223 -0.091 0.000 2.083 33 L HA -0.095 4.247 4.340 0.002 0.000 0.209 33 L C 2.735 179.566 176.870 -0.064 0.000 1.083 33 L CA 1.141 55.930 54.840 -0.084 0.000 0.752 33 L CB -0.526 41.468 42.059 -0.110 0.000 0.899 33 L HN 0.192 nan 8.230 nan 0.000 0.433 34 A N 0.141 122.923 122.820 -0.063 0.000 1.902 34 A HA -0.204 4.118 4.320 0.002 0.000 0.217 34 A C 2.346 179.908 177.584 -0.036 0.000 1.181 34 A CA 1.373 53.382 52.037 -0.046 0.000 0.623 34 A CB -0.470 18.505 19.000 -0.042 0.000 0.818 34 A HN 0.318 nan 8.150 nan 0.000 0.443 35 R N -0.854 119.623 120.500 -0.038 0.000 2.193 35 R HA -0.036 4.305 4.340 0.002 0.000 0.229 35 R C 1.544 177.828 176.300 -0.027 0.000 1.110 35 R CA 1.190 57.272 56.100 -0.030 0.000 0.988 35 R CB -0.152 30.130 30.300 -0.031 0.000 0.871 35 R HN 0.444 nan 8.270 nan 0.000 0.458 36 R N -0.578 119.903 120.500 -0.032 0.000 2.359 36 R HA 0.113 4.454 4.340 0.002 0.000 0.231 36 R C 0.678 176.964 176.300 -0.023 0.000 0.913 36 R CA 0.444 56.528 56.100 -0.026 0.000 1.075 36 R CB 0.847 31.128 30.300 -0.031 0.000 1.087 36 R HN 0.282 nan 8.270 nan 0.000 0.515 37 G N 0.758 109.543 108.800 -0.025 0.000 2.176 37 G HA2 -0.242 3.719 3.960 0.002 0.000 0.252 37 G HA3 -0.242 3.719 3.960 0.002 0.000 0.252 37 G C -0.106 174.779 174.900 -0.025 0.000 1.024 37 G CA 0.146 45.233 45.100 -0.022 0.000 0.755 37 G HN 0.156 nan 8.290 nan 0.000 0.507 38 V N 0.161 120.055 119.914 -0.034 0.000 2.540 38 V HA 0.555 4.677 4.120 0.002 0.000 0.302 38 V C -0.284 175.782 176.094 -0.045 0.000 1.035 38 V CA -0.678 61.599 62.300 -0.039 0.000 0.873 38 V CB 2.039 33.833 31.823 -0.048 0.000 0.992 38 V HN 0.335 nan 8.190 nan 0.000 0.428 39 D N 3.283 123.661 120.400 -0.037 0.000 2.380 39 D HA 0.215 4.856 4.640 0.002 0.000 0.230 39 D C 0.972 177.247 176.300 -0.042 0.000 1.154 39 D CA -0.187 53.793 54.000 -0.033 0.000 0.859 39 D CB 1.075 41.867 40.800 -0.014 0.000 1.045 39 D HN 0.527 nan 8.370 nan 0.000 0.495 40 I N 3.024 123.551 120.570 -0.072 0.000 2.315 40 I HA -0.271 3.900 4.170 0.002 0.000 0.251 40 I C 1.774 177.885 176.117 -0.009 0.000 1.125 40 I CA 1.363 62.602 61.300 -0.102 0.000 1.392 40 I CB 0.242 38.086 38.000 -0.261 0.000 1.065 40 I HN 0.449 nan 8.210 nan 0.000 0.424 41 E N 1.338 121.559 120.200 0.036 0.000 2.110 41 E HA -0.218 4.133 4.350 0.002 0.000 0.193 41 E C 1.982 178.612 176.600 0.049 0.000 0.988 41 E CA 1.738 58.187 56.400 0.081 0.000 0.804 41 E CB -0.302 29.439 29.700 0.069 0.000 0.745 41 E HN 0.561 nan 8.360 nan 0.000 0.458 42 A N -0.021 122.812 122.820 0.020 0.000 1.930 42 A HA -0.101 4.220 4.320 0.002 0.000 0.217 42 A C 2.450 180.036 177.584 0.004 0.000 1.175 42 A CA 1.561 53.605 52.037 0.013 0.000 0.627 42 A CB -0.583 18.418 19.000 0.001 0.000 0.815 42 A HN 0.200 nan 8.150 nan 0.000 0.443 43 V N -0.479 119.426 119.914 -0.015 0.000 2.323 43 V HA -0.191 3.930 4.120 0.002 0.000 0.244 43 V C 2.694 178.784 176.094 -0.006 0.000 1.041 43 V CA 2.377 64.651 62.300 -0.043 0.000 1.025 43 V CB -1.370 30.408 31.823 -0.075 0.000 0.656 43 V HN 0.567 nan 8.190 nan 0.000 0.451 44 T N 0.700 115.279 114.554 0.041 0.000 2.759 44 T HA -0.168 4.183 4.350 0.002 0.000 0.269 44 T C 2.065 176.801 174.700 0.060 0.000 1.042 44 T CA 1.610 63.757 62.100 0.077 0.000 1.140 44 T CB -0.444 68.518 68.868 0.156 0.000 0.864 44 T HN 0.561 nan 8.240 nan 0.000 0.455 45 A N 1.605 124.457 122.820 0.054 0.000 1.933 45 A HA -0.117 4.205 4.320 0.002 0.000 0.218 45 A C 2.274 179.893 177.584 0.058 0.000 1.175 45 A CA 1.475 53.542 52.037 0.051 0.000 0.628 45 A CB -0.354 18.674 19.000 0.046 0.000 0.814 45 A HN 0.449 nan 8.150 nan 0.000 0.444 46 K N -0.639 119.803 120.400 0.070 0.000 2.116 46 K HA 0.038 4.360 4.320 0.002 0.000 0.203 46 K C 1.820 178.542 176.600 0.203 0.000 1.052 46 K CA 1.023 57.389 56.287 0.131 0.000 0.952 46 K CB -0.185 32.397 32.500 0.138 0.000 0.729 46 K HN 0.288 nan 8.250 nan 0.000 0.446 47 V N 2.240 122.245 119.914 0.152 0.000 2.407 47 V HA -0.234 3.888 4.120 0.002 0.000 0.248 47 V C 1.809 177.943 176.094 0.067 0.000 1.055 47 V CA 1.779 64.174 62.300 0.157 0.000 1.049 47 V CB -0.446 31.413 31.823 0.060 0.000 0.662 47 V HN 0.339 nan 8.190 nan 0.000 0.455 48 E N 0.059 120.281 120.200 0.037 0.000 2.265 48 E HA -0.207 4.144 4.350 0.002 0.000 0.196 48 E C 1.776 178.315 176.600 -0.102 0.000 0.996 48 E CA 0.900 57.311 56.400 0.018 0.000 0.832 48 E CB -0.118 29.611 29.700 0.047 0.000 0.756 48 E HN 0.599 nan 8.360 nan 0.000 0.491 49 K N 0.084 120.368 120.400 -0.193 0.000 2.374 49 K HA 0.087 4.409 4.320 0.002 0.000 0.196 49 K C -0.108 175.924 176.600 -0.947 0.000 1.023 49 K CA -0.279 55.713 56.287 -0.493 0.000 1.103 49 K CB 0.285 32.688 32.500 -0.162 0.000 0.848 49 K HN -0.024 nan 8.250 nan 0.000 0.528 50 F N 1.541 121.006 119.950 -0.808 0.000 2.411 50 F HA 0.317 4.846 4.527 0.002 0.000 0.355 50 F C -0.704 174.674 175.800 -0.702 0.000 1.117 50 F CA -1.038 56.515 58.000 -0.746 0.000 1.139 50 F CB 0.366 38.953 39.000 -0.688 0.000 1.120 50 F HN -0.226 nan 8.300 nan 0.000 0.493 51 F N 5.182 124.771 119.950 -0.603 0.000 2.546 51 F HA 0.685 5.213 4.527 0.002 0.000 0.320 51 F C -0.599 174.983 175.800 -0.365 0.000 1.076 51 F CA -1.434 56.378 58.000 -0.315 0.000 0.928 51 F CB 1.623 40.514 39.000 -0.181 0.000 1.189 51 F HN 0.228 nan 8.300 nan 0.000 0.465 52 V N 1.935 121.916 119.914 0.111 0.000 2.686 52 V HA 0.857 4.979 4.120 0.002 0.000 0.306 52 V C -0.712 175.455 176.094 0.120 0.000 1.065 52 V CA -0.770 61.622 62.300 0.154 0.000 0.894 52 V CB 1.527 33.486 31.823 0.228 0.000 1.004 52 V HN 1.048 nan 8.190 nan 0.000 0.424 53 A N 5.686 128.576 122.820 0.116 0.000 2.425 53 A HA 0.670 4.991 4.320 0.002 0.000 0.249 53 A C -0.065 177.525 177.584 0.010 0.000 1.084 53 A CA 0.173 52.238 52.037 0.047 0.000 0.781 53 A CB 0.782 19.816 19.000 0.056 0.000 1.019 53 A HN 1.832 nan 8.150 nan 0.000 0.490 54 V N 0.342 120.226 119.914 -0.050 0.000 2.532 54 V HA 0.686 4.807 4.120 0.002 0.000 0.295 54 V C -2.561 173.400 176.094 -0.221 0.000 1.041 54 V CA -2.454 59.778 62.300 -0.113 0.000 0.926 54 V CB 1.433 33.194 31.823 -0.104 0.000 0.992 54 V HN 0.774 nan 8.190 nan 0.000 0.457 55 P HA 0.192 nan 4.420 nan 0.000 0.282 55 P C 0.911 177.804 177.300 -0.678 0.000 1.262 55 P CA 0.063 62.572 63.100 -0.985 0.000 0.773 55 P CB 1.734 32.412 31.700 -1.703 0.000 0.879 56 S N 3.253 118.772 115.700 -0.302 0.000 2.383 56 S HA -0.203 4.268 4.470 0.002 0.000 0.229 56 S C 1.599 176.276 174.600 0.128 0.000 1.030 56 S CA 1.042 59.277 58.200 0.058 0.000 1.002 56 S CB -1.544 61.839 63.200 0.304 0.000 0.829 56 S HN 0.699 nan 8.310 nan 0.000 0.467 57 W N 1.802 123.233 121.300 0.219 0.000 2.699 57 W HA 0.497 5.158 4.660 0.002 0.000 0.249 57 W C 1.921 178.509 176.519 0.116 0.000 1.280 57 W CA -0.138 57.299 57.345 0.154 0.000 1.345 57 W CB -0.838 28.763 29.460 0.235 0.000 1.128 57 W HN 0.217 nan 8.180 nan 0.000 0.642 58 G N 1.570 110.193 108.800 -0.295 0.000 2.534 58 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 58 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 58 G C 1.224 176.182 174.900 0.096 0.000 1.128 58 G CA 1.280 46.330 45.100 -0.082 0.000 0.784 58 G HN 0.451 nan 8.290 nan 0.000 0.542 59 V N -1.714 118.218 119.914 0.029 0.000 3.623 59 V HA 0.464 4.585 4.120 0.002 0.000 0.271 59 V C 1.123 177.263 176.094 0.078 0.000 1.248 59 V CA 0.038 62.356 62.300 0.030 0.000 1.156 59 V CB -0.462 31.372 31.823 0.020 0.000 0.870 59 V HN 0.210 nan 8.190 nan 0.000 0.453 60 G N -0.127 108.737 108.800 0.106 0.000 2.417 60 G HA2 0.506 4.468 3.960 0.002 0.000 0.334 60 G HA3 0.506 4.468 3.960 0.002 0.000 0.334 60 G C -0.338 174.635 174.900 0.121 0.000 1.150 60 G CA -0.451 44.708 45.100 0.098 0.000 0.923 60 G HN 0.168 nan 8.290 nan 0.000 0.485 61 T N 0.832 115.450 114.554 0.107 0.000 2.888 61 T HA 0.442 4.794 4.350 0.002 0.000 0.301 61 T C 0.991 175.751 174.700 0.100 0.000 1.001 61 T CA 0.591 62.766 62.100 0.125 0.000 1.147 61 T CB 1.106 70.046 68.868 0.120 0.000 0.931 61 T HN 0.711 nan 8.240 nan 0.000 0.541 62 G N 0.928 109.793 108.800 0.109 0.000 2.531 62 G HA2 0.756 4.717 3.960 0.002 0.000 0.313 62 G HA3 0.756 4.717 3.960 0.002 0.000 0.313 62 G C -0.111 174.836 174.900 0.079 0.000 1.238 62 G CA -0.401 44.743 45.100 0.074 0.000 0.994 62 G HN 0.983 nan 8.290 nan 0.000 0.493 63 G N -1.943 106.893 108.800 0.060 0.000 2.721 63 G HA2 0.705 4.666 3.960 0.002 0.000 0.296 63 G HA3 0.705 4.666 3.960 0.002 0.000 0.296 63 G C -0.438 174.505 174.900 0.072 0.000 1.383 63 G CA 0.379 45.519 45.100 0.068 0.000 0.788 63 G HN 1.133 nan 8.290 nan 0.000 0.500 64 T N -2.950 111.658 114.554 0.090 0.000 2.841 64 T HA 0.449 4.801 4.350 0.002 0.000 0.276 64 T C 1.435 176.158 174.700 0.038 0.000 1.003 64 T CA -0.162 62.002 62.100 0.107 0.000 0.995 64 T CB 1.698 70.696 68.868 0.217 0.000 1.260 64 T HN 0.798 nan 8.240 nan 0.000 0.581 65 R N -0.617 119.860 120.500 -0.039 0.000 2.237 65 R HA 0.098 4.440 4.340 0.002 0.000 0.219 65 R C 1.194 177.311 176.300 -0.305 0.000 1.080 65 R CA 1.083 57.065 56.100 -0.197 0.000 0.995 65 R CB -0.709 29.407 30.300 -0.307 0.000 0.875 65 R HN 0.507 nan 8.270 nan 0.000 0.462 66 F N 0.973 120.931 119.950 0.013 0.000 2.387 66 F HA 0.357 4.885 4.527 0.002 0.000 0.294 66 F C 1.144 176.915 175.800 -0.048 0.000 1.093 66 F CA 0.670 58.671 58.000 0.001 0.000 1.420 66 F CB 0.343 39.360 39.000 0.029 0.000 1.086 66 F HN 0.226 nan 8.300 nan 0.000 0.531 67 A N -0.478 122.381 122.820 0.065 0.000 2.522 67 A HA 0.656 4.977 4.320 0.002 0.000 0.291 67 A C -1.245 176.174 177.584 -0.275 0.000 1.039 67 A CA -0.849 51.076 52.037 -0.186 0.000 0.643 67 A CB 1.011 19.794 19.000 -0.362 0.000 1.310 67 A HN 0.046 nan 8.150 nan 0.000 0.436 68 R N 0.042 120.262 120.500 -0.467 0.000 2.574 68 R HA 0.702 5.044 4.340 0.002 0.000 0.288 68 R C -2.159 173.857 176.300 -0.474 0.000 1.004 68 R CA -0.480 55.438 56.100 -0.304 0.000 0.895 68 R CB 0.963 31.184 30.300 -0.131 0.000 1.191 68 R HN 0.594 nan 8.270 nan 0.000 0.444 69 F N 5.522 125.501 119.950 0.050 0.000 2.449 69 F HA 0.341 4.869 4.527 0.002 0.000 0.344 69 F C -1.732 174.095 175.800 0.046 0.000 1.180 69 F CA -1.956 56.071 58.000 0.046 0.000 1.209 69 F CB 1.121 40.149 39.000 0.047 0.000 1.440 69 F HN 0.289 nan 8.300 nan 0.000 0.526 70 P HA 0.178 nan 4.420 nan 0.000 0.269 70 P C 0.387 177.759 177.300 0.120 0.000 1.215 70 P CA 0.136 63.305 63.100 0.115 0.000 0.780 70 P CB 1.443 33.183 31.700 0.068 0.000 0.898 71 G N 1.211 110.073 108.800 0.104 0.000 2.543 71 G HA2 0.517 4.478 3.960 0.002 0.000 0.267 71 G HA3 0.517 4.478 3.960 0.002 0.000 0.267 71 G C -0.259 174.685 174.900 0.074 0.000 1.406 71 G CA -0.372 44.783 45.100 0.092 0.000 1.048 71 G HN 0.663 nan 8.290 nan 0.000 0.548 72 T N -3.590 111.002 114.554 0.064 0.000 2.899 72 T HA 0.460 4.812 4.350 0.002 0.000 0.284 72 T C 1.185 175.913 174.700 0.047 0.000 1.004 72 T CA 0.673 62.802 62.100 0.048 0.000 1.043 72 T CB 1.109 69.998 68.868 0.035 0.000 1.013 72 T HN 2.149 nan 8.240 nan 0.000 0.518 73 G N 1.254 110.073 108.800 0.031 0.000 2.305 73 G HA2 -0.196 3.765 3.960 0.002 0.000 0.287 73 G HA3 -0.196 3.765 3.960 0.002 0.000 0.287 73 G C -0.060 174.869 174.900 0.049 0.000 1.036 73 G CA -0.135 44.980 45.100 0.024 0.000 0.887 73 G HN 0.879 nan 8.290 nan 0.000 0.505 74 E N 0.861 121.093 120.200 0.053 0.000 2.384 74 E HA 0.187 4.539 4.350 0.002 0.000 0.266 74 E C -1.658 174.979 176.600 0.062 0.000 1.012 74 E CA -1.370 55.067 56.400 0.062 0.000 0.901 74 E CB 0.729 30.460 29.700 0.052 0.000 0.967 74 E HN 0.355 nan 8.360 nan 0.000 0.435 75 P HA 0.098 nan 4.420 nan 0.000 0.268 75 P C 0.176 177.519 177.300 0.072 0.000 1.204 75 P CA 0.040 63.191 63.100 0.084 0.000 0.768 75 P CB 0.841 32.600 31.700 0.099 0.000 0.842 76 R N 1.486 122.034 120.500 0.080 0.000 2.119 76 R HA 0.195 4.536 4.340 0.002 0.000 0.222 76 R C 1.361 177.712 176.300 0.084 0.000 1.088 76 R CA 1.259 57.404 56.100 0.075 0.000 0.984 76 R CB -0.011 30.338 30.300 0.081 0.000 0.884 76 R HN 0.693 nan 8.270 nan 0.000 0.447 77 G N -0.942 107.923 108.800 0.107 0.000 2.650 77 G HA2 0.133 4.094 3.960 0.002 0.000 0.310 77 G HA3 0.133 4.094 3.960 0.002 0.000 0.310 77 G C -0.222 174.730 174.900 0.088 0.000 1.270 77 G CA -0.686 44.475 45.100 0.103 0.000 0.810 77 G HN -0.013 nan 8.290 nan 0.000 0.493 78 I N -0.349 120.228 120.570 0.011 0.000 2.264 78 I HA 0.006 4.178 4.170 0.002 0.000 0.248 78 I C 2.287 178.347 176.117 -0.094 0.000 1.111 78 I CA 1.582 62.842 61.300 -0.067 0.000 1.382 78 I CB -0.422 37.455 38.000 -0.206 0.000 1.060 78 I HN 0.383 nan 8.210 nan 0.000 0.418 79 F N 0.837 120.859 119.950 0.120 0.000 2.134 79 F HA -0.190 4.338 4.527 0.002 0.000 0.299 79 F C 2.378 178.238 175.800 0.100 0.000 1.097 79 F CA 1.668 59.732 58.000 0.106 0.000 1.264 79 F CB -1.061 37.990 39.000 0.085 0.000 1.001 79 F HN 0.117 nan 8.300 nan 0.000 0.479 80 D N 0.185 120.738 120.400 0.256 0.000 2.144 80 D HA -0.123 4.519 4.640 0.002 0.000 0.200 80 D C 2.128 178.526 176.300 0.162 0.000 0.978 80 D CA 1.073 55.185 54.000 0.186 0.000 0.833 80 D CB -0.278 40.610 40.800 0.147 0.000 0.961 80 D HN 0.254 nan 8.370 nan 0.000 0.470 81 K N 0.244 120.727 120.400 0.138 0.000 2.057 81 K HA -0.052 4.269 4.320 0.002 0.000 0.207 81 K C 2.300 178.962 176.600 0.104 0.000 1.049 81 K CA 0.600 56.956 56.287 0.116 0.000 0.931 81 K CB -0.122 32.448 32.500 0.116 0.000 0.714 81 K HN 0.152 nan 8.250 nan 0.000 0.440 82 L N 1.116 122.408 121.223 0.115 0.000 2.083 82 L HA -0.215 4.126 4.340 0.002 0.000 0.209 82 L C 1.862 178.787 176.870 0.091 0.000 1.083 82 L CA 1.050 55.948 54.840 0.097 0.000 0.752 82 L CB -0.495 41.645 42.059 0.135 0.000 0.899 82 L HN 0.189 nan 8.230 nan 0.000 0.433 83 D N 0.133 120.617 120.400 0.139 0.000 2.123 83 D HA -0.182 4.460 4.640 0.002 0.000 0.196 83 D C 1.781 178.171 176.300 0.150 0.000 0.992 83 D CA 1.261 55.352 54.000 0.152 0.000 0.833 83 D CB -0.172 40.746 40.800 0.197 0.000 0.954 83 D HN 0.302 nan 8.370 nan 0.000 0.455 84 D N -0.322 120.174 120.400 0.160 0.000 2.144 84 D HA -0.075 4.566 4.640 0.002 0.000 0.200 84 D C 2.186 178.481 176.300 -0.008 0.000 0.978 84 D CA 0.426 54.500 54.000 0.123 0.000 0.833 84 D CB -0.537 40.358 40.800 0.158 0.000 0.961 84 D HN 0.214 nan 8.370 nan 0.000 0.470 85 C N 1.165 120.462 119.300 -0.004 0.000 2.422 85 C HA -0.017 4.444 4.460 0.002 0.000 0.279 85 C C 2.871 177.818 174.990 -0.071 0.000 1.305 85 C CA 0.634 59.621 59.018 -0.052 0.000 1.757 85 C CB -0.989 26.724 27.740 -0.046 0.000 1.962 85 C HN 0.356 nan 8.230 nan 0.000 0.499 86 A N 0.216 123.005 122.820 -0.050 0.000 1.972 86 A HA -0.100 4.222 4.320 0.002 0.000 0.219 86 A C 2.251 179.790 177.584 -0.075 0.000 1.169 86 A CA 2.017 54.018 52.037 -0.060 0.000 0.635 86 A CB -0.575 18.406 19.000 -0.032 0.000 0.810 86 A HN 0.392 nan 8.150 nan 0.000 0.446 87 V N 0.216 120.057 119.914 -0.123 0.000 2.358 87 V HA -0.257 3.865 4.120 0.002 0.000 0.246 87 V C 2.401 178.417 176.094 -0.130 0.000 1.047 87 V CA 1.973 64.167 62.300 -0.178 0.000 1.035 87 V CB -0.666 30.920 31.823 -0.394 0.000 0.658 87 V HN 0.594 nan 8.190 nan 0.000 0.452 88 I N 0.105 120.591 120.570 -0.139 0.000 2.208 88 I HA -0.300 3.871 4.170 0.002 0.000 0.245 88 I C 2.639 178.709 176.117 -0.078 0.000 1.097 88 I CA 1.887 63.112 61.300 -0.125 0.000 1.363 88 I CB -0.424 37.498 38.000 -0.129 0.000 1.051 88 I HN 0.363 nan 8.210 nan 0.000 0.413 89 Q N 1.210 120.967 119.800 -0.072 0.000 2.079 89 Q HA -0.251 4.090 4.340 0.002 0.000 0.200 89 Q C 2.143 178.127 176.000 -0.026 0.000 0.974 89 Q CA 1.735 57.505 55.803 -0.056 0.000 0.840 89 Q CB -0.385 28.301 28.738 -0.087 0.000 0.898 89 Q HN 0.485 nan 8.270 nan 0.000 0.430 90 Q N -0.574 119.217 119.800 -0.016 0.000 2.084 90 Q HA -0.131 4.211 4.340 0.002 0.000 0.202 90 Q C 1.922 177.936 176.000 0.024 0.000 0.978 90 Q CA 1.614 57.435 55.803 0.031 0.000 0.844 90 Q CB -0.033 28.744 28.738 0.066 0.000 0.898 90 Q HN 0.527 nan 8.270 nan 0.000 0.426 91 L N -0.465 120.757 121.223 -0.001 0.000 2.162 91 L HA -0.045 4.297 4.340 0.002 0.000 0.205 91 L C 2.542 179.411 176.870 -0.001 0.000 1.086 91 L CA 1.469 56.308 54.840 -0.001 0.000 0.778 91 L CB -0.321 41.734 42.059 -0.008 0.000 0.928 91 L HN 0.366 nan 8.230 nan 0.000 0.446 92 T N -4.943 109.608 114.554 -0.005 0.000 3.040 92 T HA 0.053 4.404 4.350 0.002 0.000 0.252 92 T C 1.152 175.878 174.700 0.045 0.000 1.064 92 T CA -0.333 61.773 62.100 0.009 0.000 1.110 92 T CB 0.217 69.083 68.868 -0.002 0.000 0.921 92 T HN 0.101 nan 8.240 nan 0.000 0.480 93 R N 0.412 120.940 120.500 0.046 0.000 3.863 93 R HA -0.157 4.185 4.340 0.002 0.000 0.313 93 R C 0.858 177.271 176.300 0.190 0.000 1.202 93 R CA 0.875 57.026 56.100 0.085 0.000 0.852 93 R CB -2.425 27.934 30.300 0.099 0.000 1.292 93 R HN 0.717 nan 8.270 nan 0.000 0.519 94 A N -0.348 122.569 122.820 0.162 0.000 2.469 94 A HA 0.167 4.489 4.320 0.002 0.000 0.245 94 A C 0.888 178.602 177.584 0.216 0.000 1.221 94 A CA 0.836 53.039 52.037 0.277 0.000 0.946 94 A CB 0.484 19.587 19.000 0.171 0.000 1.049 94 A HN 0.294 nan 8.150 nan 0.000 0.529 95 T N -2.519 112.071 114.554 0.059 0.000 3.630 95 T HA 0.336 4.687 4.350 0.002 0.000 0.238 95 T C -1.871 172.755 174.700 -0.123 0.000 1.195 95 T CA -0.972 61.117 62.100 -0.018 0.000 1.433 95 T CB 0.927 69.779 68.868 -0.027 0.000 0.940 95 T HN 0.103 nan 8.240 nan 0.000 0.641 96 P HA 0.022 nan 4.420 nan 0.000 0.226 96 P C -0.239 176.900 177.300 -0.268 0.000 1.153 96 P CA 0.465 63.376 63.100 -0.316 0.000 0.777 96 P CB 0.244 31.610 31.700 -0.558 0.000 0.794 97 N N -0.293 118.281 118.700 -0.210 0.000 2.319 97 N HA 0.345 5.086 4.740 0.002 0.000 0.305 97 N C -0.858 174.575 175.510 -0.127 0.000 1.103 97 N CA -0.613 52.327 53.050 -0.185 0.000 0.815 97 N CB 2.726 41.139 38.487 -0.122 0.000 1.288 97 N HN -0.243 nan 8.380 nan 0.000 0.493 98 V N 0.636 120.470 119.914 -0.133 0.000 2.628 98 V HA 0.396 4.517 4.120 0.002 0.000 0.306 98 V C 0.122 176.294 176.094 0.130 0.000 1.045 98 V CA -0.668 61.616 62.300 -0.026 0.000 0.905 98 V CB 1.928 33.734 31.823 -0.029 0.000 0.997 98 V HN 0.579 nan 8.190 nan 0.000 0.436 99 S N 4.645 120.413 115.700 0.115 0.000 2.442 99 S HA 0.660 5.131 4.470 0.002 0.000 0.297 99 S C -0.356 174.465 174.600 0.367 0.000 1.131 99 S CA -0.435 57.899 58.200 0.224 0.000 1.092 99 S CB 0.563 63.887 63.200 0.207 0.000 0.998 99 S HN 0.468 nan 8.310 nan 0.000 0.478 100 L N 3.388 124.835 121.223 0.374 0.000 2.360 100 L HA 0.509 4.851 4.340 0.002 0.000 0.271 100 L C 0.096 177.210 176.870 0.406 0.000 1.057 100 L CA -0.756 54.322 54.840 0.396 0.000 0.803 100 L CB 0.757 42.932 42.059 0.194 0.000 1.207 100 L HN 0.554 nan 8.230 nan 0.000 0.445 101 H N 3.125 122.404 119.070 0.347 0.000 2.547 101 H HA 0.467 5.025 4.556 0.002 0.000 0.342 101 H C -1.022 174.296 175.328 -0.017 0.000 1.048 101 H CA -0.552 55.526 56.048 0.050 0.000 1.204 101 H CB 1.761 31.408 29.762 -0.192 0.000 1.493 101 H HN 0.227 nan 8.280 nan 0.000 0.511 102 I N 6.710 127.317 120.570 0.060 0.000 2.460 102 I HA 0.198 4.369 4.170 0.002 0.000 0.298 102 I C -1.643 174.495 176.117 0.036 0.000 0.989 102 I CA -2.706 58.629 61.300 0.058 0.000 1.173 102 I CB 1.779 39.777 38.000 -0.004 0.000 1.338 102 I HN 0.454 nan 8.210 nan 0.000 0.456 103 P HA -0.028 nan 4.420 nan 0.000 0.253 103 P C 1.043 178.460 177.300 0.194 0.000 1.260 103 P CA 0.397 63.556 63.100 0.097 0.000 0.800 103 P CB 0.193 31.952 31.700 0.098 0.000 1.162 104 W N 1.858 123.206 121.300 0.080 0.000 2.321 104 W HA -0.106 4.555 4.660 0.002 0.000 0.306 104 W C 1.061 177.628 176.519 0.079 0.000 1.217 104 W CA 1.111 58.497 57.345 0.068 0.000 1.257 104 W CB -1.645 27.855 29.460 0.066 0.000 1.145 104 W HN 0.119 nan 8.180 nan 0.000 0.509 105 D N -0.337 120.258 120.400 0.324 0.000 2.388 105 D HA 0.018 4.660 4.640 0.002 0.000 0.221 105 D C 0.410 176.749 176.300 0.064 0.000 1.133 105 D CA 0.068 54.172 54.000 0.173 0.000 0.831 105 D CB -0.205 40.708 40.800 0.189 0.000 0.962 105 D HN 0.077 nan 8.370 nan 0.000 0.502 106 K N 1.266 121.716 120.400 0.083 0.000 2.484 106 K HA 0.289 4.610 4.320 0.002 0.000 0.280 106 K C -0.394 176.221 176.600 0.025 0.000 1.013 106 K CA 0.113 56.424 56.287 0.041 0.000 1.029 106 K CB 0.391 32.926 32.500 0.058 0.000 0.902 106 K HN 0.076 nan 8.250 nan 0.000 0.481 107 A N 3.498 126.322 122.820 0.006 0.000 2.515 107 A HA 0.150 4.472 4.320 0.002 0.000 0.292 107 A C -1.682 175.932 177.584 0.050 0.000 1.065 107 A CA -0.880 51.183 52.037 0.044 0.000 0.641 107 A CB 0.570 19.569 19.000 -0.003 0.000 1.306 107 A HN 0.794 nan 8.150 nan 0.000 0.441 108 D N 0.771 121.238 120.400 0.111 0.000 2.451 108 D HA 0.302 4.943 4.640 0.002 0.000 0.254 108 D C -1.472 174.869 176.300 0.069 0.000 1.204 108 D CA -0.656 53.397 54.000 0.088 0.000 0.896 108 D CB 0.815 41.682 40.800 0.111 0.000 1.136 108 D HN 0.112 nan 8.370 nan 0.000 0.499 109 P HA -0.210 nan 4.420 nan 0.000 0.216 109 P C 0.887 178.198 177.300 0.019 0.000 1.153 109 P CA 1.587 64.674 63.100 -0.022 0.000 0.858 109 P CB 0.169 31.850 31.700 -0.033 0.000 0.789 110 K N -0.244 120.183 120.400 0.045 0.000 2.063 110 K HA -0.177 4.144 4.320 0.002 0.000 0.208 110 K C 2.076 178.739 176.600 0.105 0.000 1.048 110 K CA 1.453 57.778 56.287 0.063 0.000 0.928 110 K CB -0.400 32.130 32.500 0.051 0.000 0.713 110 K HN 0.299 nan 8.250 nan 0.000 0.442 111 E N 0.928 121.215 120.200 0.145 0.000 2.072 111 E HA -0.153 4.199 4.350 0.002 0.000 0.191 111 E C 2.150 178.952 176.600 0.337 0.000 0.985 111 E CA 0.858 57.396 56.400 0.229 0.000 0.801 111 E CB -0.120 29.765 29.700 0.308 0.000 0.750 111 E HN 0.225 nan 8.360 nan 0.000 0.452 112 L N 0.894 122.273 121.223 0.260 0.000 2.012 112 L HA -0.225 4.117 4.340 0.002 0.000 0.210 112 L C 2.578 179.645 176.870 0.329 0.000 1.073 112 L CA 1.179 56.143 54.840 0.206 0.000 0.748 112 L CB -0.377 41.626 42.059 -0.094 0.000 0.891 112 L HN 0.029 nan 8.230 nan 0.000 0.431 113 K N 0.461 120.997 120.400 0.227 0.000 2.057 113 K HA -0.104 4.217 4.320 0.002 0.000 0.206 113 K C 2.012 178.748 176.600 0.227 0.000 1.050 113 K CA 1.496 57.964 56.287 0.301 0.000 0.935 113 K CB -0.323 32.279 32.500 0.169 0.000 0.715 113 K HN 0.233 nan 8.250 nan 0.000 0.439 114 A N 0.481 123.406 122.820 0.175 0.000 1.902 114 A HA -0.128 4.194 4.320 0.002 0.000 0.217 114 A C 2.181 179.842 177.584 0.128 0.000 1.181 114 A CA 1.784 53.895 52.037 0.124 0.000 0.623 114 A CB -0.536 18.522 19.000 0.097 0.000 0.818 114 A HN 0.280 nan 8.150 nan 0.000 0.443 115 R N 0.044 120.664 120.500 0.200 0.000 2.115 115 R HA -0.005 4.337 4.340 0.002 0.000 0.226 115 R C 2.105 178.486 176.300 0.135 0.000 1.100 115 R CA 1.666 57.883 56.100 0.194 0.000 0.980 115 R CB -1.248 29.264 30.300 0.353 0.000 0.875 115 R HN 0.399 nan 8.270 nan 0.000 0.445 116 G N 0.178 109.074 108.800 0.161 0.000 2.404 116 G HA2 -0.220 3.742 3.960 0.002 0.000 0.215 116 G HA3 -0.220 3.742 3.960 0.002 0.000 0.215 116 G C 0.976 175.846 174.900 -0.051 0.000 1.174 116 G CA 0.873 45.967 45.100 -0.011 0.000 0.780 116 G HN 0.323 nan 8.290 nan 0.000 0.537 117 D N 1.214 121.620 120.400 0.010 0.000 2.117 117 D HA -0.069 4.573 4.640 0.002 0.000 0.197 117 D C 2.799 179.077 176.300 -0.038 0.000 0.987 117 D CA 1.250 55.240 54.000 -0.017 0.000 0.829 117 D CB -0.410 40.400 40.800 0.016 0.000 0.961 117 D HN 0.317 nan 8.370 nan 0.000 0.460 118 A N 0.553 123.362 122.820 -0.018 0.000 1.969 118 A HA -0.072 4.250 4.320 0.002 0.000 0.218 118 A C 2.267 179.802 177.584 -0.082 0.000 1.169 118 A CA 0.797 52.810 52.037 -0.041 0.000 0.635 118 A CB -0.526 18.467 19.000 -0.012 0.000 0.810 118 A HN 0.213 nan 8.150 nan 0.000 0.445 119 L N -1.494 119.687 121.223 -0.069 0.000 2.567 119 L HA 0.226 4.567 4.340 0.002 0.000 0.225 119 L C 1.484 178.275 176.870 -0.131 0.000 1.119 119 L CA 0.478 55.260 54.840 -0.095 0.000 0.871 119 L CB -0.090 41.938 42.059 -0.051 0.000 1.036 119 L HN 0.556 nan 8.230 nan 0.000 0.459 120 G N 1.126 109.848 108.800 -0.131 0.000 2.182 120 G HA2 -0.248 3.714 3.960 0.002 0.000 0.248 120 G HA3 -0.248 3.714 3.960 0.002 0.000 0.248 120 G C -0.210 174.588 174.900 -0.171 0.000 1.042 120 G CA -0.131 44.885 45.100 -0.141 0.000 0.775 120 G HN 0.213 nan 8.290 nan 0.000 0.501 121 L N -0.367 120.733 121.223 -0.205 0.000 2.362 121 L HA 0.826 5.167 4.340 0.002 0.000 0.271 121 L C 0.966 177.583 176.870 -0.421 0.000 1.002 121 L CA -0.559 54.102 54.840 -0.297 0.000 0.818 121 L CB 2.050 43.924 42.059 -0.309 0.000 1.298 121 L HN 0.242 nan 8.230 nan 0.000 0.420 122 G N 0.527 109.063 108.800 -0.440 0.000 2.820 122 G HA2 0.722 4.683 3.960 0.002 0.000 0.291 122 G HA3 0.722 4.683 3.960 0.002 0.000 0.291 122 G C -1.544 172.967 174.900 -0.648 0.000 1.323 122 G CA -0.383 44.454 45.100 -0.438 0.000 1.055 122 G HN 0.249 nan 8.290 nan 0.000 0.520 123 F N -0.021 119.909 119.950 -0.034 0.000 2.507 123 F HA 0.378 4.906 4.527 0.002 0.000 0.325 123 F C 0.395 176.170 175.800 -0.042 0.000 1.116 123 F CA -0.882 57.105 58.000 -0.022 0.000 0.930 123 F CB 2.201 41.200 39.000 -0.002 0.000 1.146 123 F HN 0.366 nan 8.300 nan 0.000 0.447 124 D N 1.202 121.689 120.400 0.145 0.000 2.475 124 D HA 0.521 5.163 4.640 0.002 0.000 0.286 124 D C -0.158 176.177 176.300 0.059 0.000 1.205 124 D CA -0.295 53.746 54.000 0.069 0.000 1.092 124 D CB 1.379 42.222 40.800 0.073 0.000 1.147 124 D HN 0.601 nan 8.370 nan 0.000 0.575 125 A N 0.693 123.551 122.820 0.063 0.000 2.540 125 A HA 0.159 4.481 4.320 0.002 0.000 0.239 125 A C 0.635 178.273 177.584 0.091 0.000 1.061 125 A CA 0.114 52.177 52.037 0.042 0.000 0.758 125 A CB -0.014 19.097 19.000 0.185 0.000 0.991 125 A HN 0.415 nan 8.150 nan 0.000 0.502 126 M N 2.183 121.807 119.600 0.039 0.000 2.241 126 M HA 0.196 4.678 4.480 0.002 0.000 0.335 126 M C 0.054 176.378 176.300 0.041 0.000 1.122 126 M CA 0.190 55.530 55.300 0.067 0.000 1.164 126 M CB 0.204 32.859 32.600 0.091 0.000 1.459 126 M HN 0.665 nan 8.290 nan 0.000 0.461 127 N N 0.972 119.632 118.700 -0.066 0.000 2.399 127 N HA 0.312 5.054 4.740 0.002 0.000 0.284 127 N C -0.928 174.368 175.510 -0.358 0.000 1.025 127 N CA -0.213 52.666 53.050 -0.284 0.000 0.885 127 N CB 1.834 39.905 38.487 -0.692 0.000 1.339 127 N HN 0.622 nan 8.380 nan 0.000 0.487 128 S N 1.539 117.150 115.700 -0.148 0.000 2.632 128 S HA 0.362 4.833 4.470 0.002 0.000 0.271 128 S C -0.047 174.587 174.600 0.057 0.000 1.260 128 S CA -0.741 57.477 58.200 0.030 0.000 1.010 128 S CB 1.667 64.914 63.200 0.079 0.000 0.965 128 S HN 0.539 nan 8.310 nan 0.000 0.534 129 N N 0.891 119.618 118.700 0.044 0.000 2.617 129 N HA 0.248 4.989 4.740 0.002 0.000 0.263 129 N C -0.619 174.406 175.510 -0.808 0.000 1.074 129 N CA -0.388 52.318 53.050 -0.573 0.000 0.841 129 N CB 1.292 39.294 38.487 -0.809 0.000 1.221 129 N HN 0.855 nan 8.380 nan 0.000 0.529 130 T N 0.041 114.168 114.554 -0.712 0.000 3.380 130 T HA 0.226 4.577 4.350 0.002 0.000 0.289 130 T C 0.368 174.672 174.700 -0.660 0.000 1.012 130 T CA -0.499 61.053 62.100 -0.914 0.000 0.944 130 T CB -1.210 67.004 68.868 -1.090 0.000 1.172 130 T HN 0.258 nan 8.240 nan 0.000 0.502 131 F N 0.381 120.168 119.950 -0.273 0.000 2.683 131 F HA 0.669 5.197 4.527 0.002 0.000 0.306 131 F C 0.121 175.916 175.800 -0.009 0.000 1.102 131 F CA -1.140 56.751 58.000 -0.182 0.000 1.244 131 F CB -0.248 38.603 39.000 -0.250 0.000 1.029 131 F HN 0.310 nan 8.300 nan 0.000 0.545 132 S N -1.310 114.343 115.700 -0.078 0.000 2.565 132 S HA 0.500 4.971 4.470 0.002 0.000 0.269 132 S C -1.760 172.868 174.600 0.046 0.000 1.153 132 S CA -0.936 57.290 58.200 0.044 0.000 0.835 132 S CB 2.115 65.345 63.200 0.050 0.000 1.122 132 S HN 0.010 nan 8.310 nan 0.000 0.462 133 D N 1.143 121.561 120.400 0.029 0.000 2.177 133 D HA 0.713 5.355 4.640 0.002 0.000 0.247 133 D C -0.021 176.258 176.300 -0.034 0.000 1.063 133 D CA -0.016 53.958 54.000 -0.043 0.000 0.867 133 D CB 1.749 42.501 40.800 -0.080 0.000 1.168 133 D HN 0.862 nan 8.370 nan 0.000 0.445 134 A N 2.659 125.443 122.820 -0.060 0.000 2.294 134 A HA 0.678 4.999 4.320 0.002 0.000 0.330 134 A C -2.401 175.162 177.584 -0.035 0.000 1.133 134 A CA -1.456 50.566 52.037 -0.025 0.000 0.836 134 A CB 0.399 19.387 19.000 -0.020 0.000 1.190 134 A HN 0.322 nan 8.150 nan 0.000 0.492 135 P HA 0.278 nan 4.420 nan 0.000 0.265 135 P C 0.951 178.232 177.300 -0.033 0.000 1.193 135 P CA 1.933 65.022 63.100 -0.019 0.000 0.765 135 P CB 0.562 32.262 31.700 -0.000 0.000 0.823 136 G N 1.409 110.182 108.800 -0.046 0.000 2.162 136 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 136 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 136 G C 0.282 175.132 174.900 -0.084 0.000 0.976 136 G CA -0.008 45.058 45.100 -0.056 0.000 0.655 136 G HN 0.672 nan 8.290 nan 0.000 0.533 137 Q N 0.028 119.765 119.800 -0.106 0.000 2.311 137 Q HA 0.582 4.923 4.340 0.002 0.000 0.272 137 Q C 1.716 177.594 176.000 -0.203 0.000 1.012 137 Q CA 0.568 56.278 55.803 -0.154 0.000 0.891 137 Q CB 0.764 29.383 28.738 -0.198 0.000 1.201 137 Q HN 0.652 nan 8.270 nan 0.000 0.391 138 A N 5.098 127.772 122.820 -0.244 0.000 1.897 138 A HA -0.060 4.261 4.320 0.002 0.000 0.215 138 A C 0.203 177.415 177.584 -0.619 0.000 1.181 138 A CA 0.998 52.790 52.037 -0.408 0.000 0.620 138 A CB 0.025 18.765 19.000 -0.433 0.000 0.821 138 A HN 0.797 nan 8.150 nan 0.000 0.443 139 H N -0.662 118.270 119.070 -0.230 0.000 2.529 139 H HA 0.413 4.971 4.556 0.002 0.000 0.348 139 H C -0.657 174.409 175.328 -0.437 0.000 1.079 139 H CA -0.507 55.377 56.048 -0.273 0.000 1.198 139 H CB 1.551 31.156 29.762 -0.262 0.000 1.521 139 H HN 0.250 nan 8.280 nan 0.000 0.514 140 S N 1.761 117.341 115.700 -0.200 0.000 2.592 140 S HA 0.077 4.549 4.470 0.002 0.000 0.271 140 S C 0.096 174.585 174.600 -0.184 0.000 1.326 140 S CA -0.338 57.717 58.200 -0.242 0.000 1.024 140 S CB 0.285 63.429 63.200 -0.094 0.000 0.921 140 S HN 0.457 nan 8.310 nan 0.000 0.527 141 Y N 2.489 122.788 120.300 -0.003 0.000 2.571 141 Y HA 0.314 4.866 4.550 0.002 0.000 0.275 141 Y C 1.783 177.698 175.900 0.024 0.000 1.179 141 Y CA -0.522 57.599 58.100 0.035 0.000 1.242 141 Y CB -0.456 37.986 38.460 -0.029 0.000 1.126 141 Y HN 0.738 nan 8.280 nan 0.000 0.524 142 K N 0.056 120.487 120.400 0.052 0.000 2.089 142 K HA -0.226 4.096 4.320 0.002 0.000 0.210 142 K C 0.241 176.697 176.600 -0.240 0.000 1.048 142 K CA 1.951 58.125 56.287 -0.188 0.000 0.926 142 K CB -0.178 32.047 32.500 -0.459 0.000 0.714 142 K HN 0.311 nan 8.250 nan 0.000 0.448 143 Y N -0.219 120.186 120.300 0.176 0.000 2.625 143 Y HA 0.350 4.901 4.550 0.002 0.000 0.285 143 Y C 0.581 176.475 175.900 -0.010 0.000 1.168 143 Y CA 0.131 58.251 58.100 0.033 0.000 1.250 143 Y CB 1.037 39.437 38.460 -0.099 0.000 1.130 143 Y HN 0.305 nan 8.280 nan 0.000 0.526 144 G N -0.656 108.303 108.800 0.266 0.000 2.354 144 G HA2 0.212 4.174 3.960 0.002 0.000 0.582 144 G HA3 0.212 4.174 3.960 0.002 0.000 0.582 144 G C -0.023 175.084 174.900 0.345 0.000 1.316 144 G CA -0.242 44.989 45.100 0.218 0.000 0.995 144 G HN 0.295 nan 8.290 nan 0.000 0.573 145 S N -1.228 114.559 115.700 0.145 0.000 4.002 145 S HA 0.355 4.827 4.470 0.002 0.000 0.167 145 S C 2.007 176.638 174.600 0.052 0.000 0.914 145 S CA 0.573 58.772 58.200 -0.001 0.000 1.110 145 S CB -0.238 62.630 63.200 -0.555 0.000 1.714 145 S HN 0.906 nan 8.310 nan 0.000 0.858 146 L N 2.797 124.008 121.223 -0.021 0.000 2.265 146 L HA 0.058 4.399 4.340 0.002 0.000 0.215 146 L C 2.100 179.019 176.870 0.082 0.000 1.117 146 L CA 1.464 56.304 54.840 -0.001 0.000 0.782 146 L CB -0.482 41.532 42.059 -0.074 0.000 0.914 146 L HN 0.715 nan 8.230 nan 0.000 0.441 147 S N -3.296 112.497 115.700 0.156 0.000 2.650 147 S HA 0.054 4.525 4.470 0.002 0.000 0.240 147 S C 0.667 175.361 174.600 0.157 0.000 1.007 147 S CA -0.613 57.692 58.200 0.175 0.000 0.984 147 S CB -0.287 63.043 63.200 0.216 0.000 0.910 147 S HN 0.294 nan 8.310 nan 0.000 0.509 148 H N 2.880 122.001 119.070 0.084 0.000 2.948 148 H HA 0.056 4.614 4.556 0.003 0.000 0.351 148 H C 1.614 176.977 175.328 0.059 0.000 1.079 148 H CA 1.697 57.801 56.048 0.093 0.000 1.407 148 H CB 1.451 31.283 29.762 0.117 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 0.967 115.569 114.554 0.079 0.000 2.962 149 T HA -0.156 4.196 4.350 0.002 0.000 0.270 149 T C 0.914 175.732 174.700 0.197 0.000 1.088 149 T CA 0.617 62.779 62.100 0.103 0.000 1.127 149 T CB -0.085 68.778 68.868 -0.009 0.000 0.883 149 T HN 0.442 nan 8.240 nan 0.000 0.493 150 N N 1.022 119.987 118.700 0.441 0.000 2.408 150 N HA 0.535 5.276 4.740 0.002 0.000 0.257 150 N C 1.152 176.656 175.510 -0.009 0.000 1.064 150 N CA 0.316 53.444 53.050 0.130 0.000 0.952 150 N CB 1.029 39.509 38.487 -0.013 0.000 1.093 150 N HN 0.205 nan 8.380 nan 0.000 0.490 151 A N 4.065 126.866 122.820 -0.032 0.000 1.917 151 A HA -0.188 4.133 4.320 0.002 0.000 0.219 151 A C 2.110 179.624 177.584 -0.116 0.000 1.182 151 A CA 2.079 54.085 52.037 -0.053 0.000 0.633 151 A CB -1.241 17.735 19.000 -0.041 0.000 0.819 151 A HN 0.782 nan 8.150 nan 0.000 0.448 152 A N -1.296 121.398 122.820 -0.209 0.000 1.972 152 A HA -0.074 4.247 4.320 0.002 0.000 0.219 152 A C 2.275 179.612 177.584 -0.411 0.000 1.169 152 A CA 2.265 54.110 52.037 -0.321 0.000 0.635 152 A CB -1.149 17.562 19.000 -0.481 0.000 0.810 152 A HN 0.460 nan 8.150 nan 0.000 0.446 153 T N -0.413 113.856 114.554 -0.475 0.000 2.821 153 T HA -0.092 4.259 4.350 0.002 0.000 0.267 153 T C 2.038 176.708 174.700 -0.050 0.000 1.046 153 T CA 1.339 63.243 62.100 -0.326 0.000 1.139 153 T CB -0.192 68.326 68.868 -0.584 0.000 0.871 153 T HN 0.519 nan 8.240 nan 0.000 0.454 154 R N 1.062 121.538 120.500 -0.040 0.000 2.075 154 R HA 0.101 4.443 4.340 0.002 0.000 0.232 154 R C 2.852 179.152 176.300 -0.001 0.000 1.126 154 R CA 1.170 57.278 56.100 0.014 0.000 0.963 154 R CB -0.474 29.833 30.300 0.012 0.000 0.858 154 R HN 0.348 nan 8.270 nan 0.000 0.435 155 A N 1.295 124.099 122.820 -0.026 0.000 1.902 155 A HA -0.256 4.066 4.320 0.002 0.000 0.217 155 A C 2.142 179.737 177.584 0.019 0.000 1.181 155 A CA 1.463 53.491 52.037 -0.016 0.000 0.623 155 A CB -0.547 18.435 19.000 -0.030 0.000 0.818 155 A HN 0.383 nan 8.150 nan 0.000 0.443 156 Q N -0.558 119.268 119.800 0.043 0.000 2.084 156 Q HA -0.137 4.205 4.340 0.002 0.000 0.202 156 Q C 2.166 178.260 176.000 0.157 0.000 0.978 156 Q CA 1.639 57.503 55.803 0.103 0.000 0.844 156 Q CB -0.338 28.477 28.738 0.128 0.000 0.898 156 Q HN 0.599 nan 8.270 nan 0.000 0.426 157 A N -0.059 122.863 122.820 0.169 0.000 1.930 157 A HA -0.108 4.213 4.320 0.002 0.000 0.217 157 A C 2.200 179.818 177.584 0.058 0.000 1.175 157 A CA 1.382 53.480 52.037 0.102 0.000 0.627 157 A CB -0.639 18.338 19.000 -0.038 0.000 0.815 157 A HN 0.304 nan 8.150 nan 0.000 0.443 158 V N 0.140 120.066 119.914 0.020 0.000 2.295 158 V HA -0.238 3.883 4.120 0.002 0.000 0.246 158 V C 2.635 178.725 176.094 -0.005 0.000 1.049 158 V CA 2.417 64.709 62.300 -0.014 0.000 1.024 158 V CB -0.674 31.129 31.823 -0.033 0.000 0.648 158 V HN 0.708 nan 8.190 nan 0.000 0.447 159 E N -0.097 120.114 120.200 0.018 0.000 2.110 159 E HA -0.258 4.093 4.350 0.002 0.000 0.193 159 E C 2.205 178.813 176.600 0.013 0.000 0.988 159 E CA 1.668 58.072 56.400 0.007 0.000 0.804 159 E CB -0.508 29.205 29.700 0.022 0.000 0.745 159 E HN 0.750 nan 8.360 nan 0.000 0.458 160 H N 0.131 119.189 119.070 -0.020 0.000 2.321 160 H HA -0.063 4.495 4.556 0.003 0.000 0.300 160 H C 1.649 176.944 175.328 -0.054 0.000 1.087 160 H CA 1.649 57.681 56.048 -0.028 0.000 1.319 160 H CB 0.027 29.784 29.762 -0.009 0.000 1.379 160 H HN 0.195 nan 8.280 nan 0.000 0.501 161 N N 0.700 119.336 118.700 -0.107 0.000 2.166 161 N HA -0.114 4.627 4.740 0.002 0.000 0.186 161 N C 2.335 177.738 175.510 -0.178 0.000 1.019 161 N CA 0.884 53.841 53.050 -0.155 0.000 0.856 161 N CB -0.030 38.423 38.487 -0.056 0.000 0.993 161 N HN 0.392 nan 8.380 nan 0.000 0.426 162 L N 1.138 122.273 121.223 -0.147 0.000 2.093 162 L HA -0.114 4.227 4.340 0.002 0.000 0.208 162 L C 2.452 179.212 176.870 -0.183 0.000 1.085 162 L CA 0.974 55.717 54.840 -0.160 0.000 0.755 162 L CB -0.364 41.620 42.059 -0.124 0.000 0.904 162 L HN 0.218 nan 8.230 nan 0.000 0.435 163 E N -0.210 119.880 120.200 -0.184 0.000 2.106 163 E HA -0.225 4.127 4.350 0.002 0.000 0.192 163 E C 2.324 178.805 176.600 -0.198 0.000 0.984 163 E CA 1.421 57.715 56.400 -0.176 0.000 0.806 163 E CB 0.039 29.643 29.700 -0.160 0.000 0.750 163 E HN 0.534 nan 8.360 nan 0.000 0.458 164 C N 0.401 119.545 119.300 -0.260 0.000 2.425 164 C HA -0.087 4.375 4.460 0.002 0.000 0.277 164 C C 2.522 177.456 174.990 -0.092 0.000 1.280 164 C CA 0.367 59.270 59.018 -0.192 0.000 1.744 164 C CB -0.821 26.787 27.740 -0.221 0.000 1.989 164 C HN 0.497 nan 8.230 nan 0.000 0.491 165 I N 0.685 121.159 120.570 -0.160 0.000 2.226 165 I HA -0.164 4.007 4.170 0.002 0.000 0.245 165 I C 2.587 178.508 176.117 -0.325 0.000 1.100 165 I CA 1.307 62.413 61.300 -0.323 0.000 1.374 165 I CB -0.570 37.124 38.000 -0.510 0.000 1.057 165 I HN 0.332 nan 8.210 nan 0.000 0.413 166 E N 0.923 120.980 120.200 -0.237 0.000 2.077 166 E HA -0.175 4.177 4.350 0.002 0.000 0.193 166 E C 2.274 178.811 176.600 -0.106 0.000 0.989 166 E CA 1.313 57.605 56.400 -0.180 0.000 0.800 166 E CB -0.234 29.379 29.700 -0.145 0.000 0.746 166 E HN 0.539 nan 8.360 nan 0.000 0.452 167 I N 0.548 121.068 120.570 -0.084 0.000 2.252 167 I HA -0.172 3.999 4.170 0.002 0.000 0.245 167 I C 2.481 178.585 176.117 -0.022 0.000 1.102 167 I CA 1.243 62.506 61.300 -0.062 0.000 1.385 167 I CB -0.581 37.374 38.000 -0.074 0.000 1.064 167 I HN 0.109 nan 8.210 nan 0.000 0.414 168 G N 1.059 109.904 108.800 0.076 0.000 2.418 168 G HA2 -0.223 3.739 3.960 0.002 0.000 0.217 168 G HA3 -0.223 3.739 3.960 0.002 0.000 0.217 168 G C 1.725 176.820 174.900 0.325 0.000 1.158 168 G CA 0.527 45.778 45.100 0.251 0.000 0.771 168 G HN 0.324 nan 8.290 nan 0.000 0.545 169 K N 0.639 121.192 120.400 0.255 0.000 2.097 169 K HA 0.027 4.349 4.320 0.002 0.000 0.206 169 K C 2.828 179.489 176.600 0.101 0.000 1.049 169 K CA 1.002 57.406 56.287 0.196 0.000 0.933 169 K CB -0.201 32.268 32.500 -0.051 0.000 0.717 169 K HN 0.279 nan 8.250 nan 0.000 0.442 170 A N 1.663 124.504 122.820 0.034 0.000 2.066 170 A HA -0.065 4.257 4.320 0.002 0.000 0.218 170 A C 1.961 179.551 177.584 0.010 0.000 1.157 170 A CA 0.981 53.023 52.037 0.010 0.000 0.670 170 A CB -0.566 18.422 19.000 -0.020 0.000 0.804 170 A HN 0.485 nan 8.150 nan 0.000 0.453 171 I N -6.365 114.201 120.570 -0.007 0.000 4.139 171 I HA 0.524 4.696 4.170 0.002 0.000 0.335 171 I C 1.094 177.288 176.117 0.129 0.000 1.327 171 I CA 0.627 61.904 61.300 -0.038 0.000 1.112 171 I CB 0.473 38.220 38.000 -0.421 0.000 1.058 171 I HN 0.285 nan 8.210 nan 0.000 0.396 172 G N 1.521 110.399 108.800 0.130 0.000 2.168 172 G HA2 -0.251 3.711 3.960 0.002 0.000 0.197 172 G HA3 -0.251 3.711 3.960 0.002 0.000 0.197 172 G C 0.295 175.251 174.900 0.094 0.000 0.997 172 G CA 0.198 45.383 45.100 0.141 0.000 0.658 172 G HN 0.525 nan 8.290 nan 0.000 0.513 173 S N -0.264 115.483 115.700 0.077 0.000 2.593 173 S HA 0.624 5.095 4.470 0.002 0.000 0.269 173 S C 0.929 175.221 174.600 -0.514 0.000 1.334 173 S CA 0.268 58.393 58.200 -0.125 0.000 1.015 173 S CB 0.797 63.941 63.200 -0.094 0.000 0.912 173 S HN 0.184 nan 8.310 nan 0.000 0.541 174 K N 1.225 121.054 120.400 -0.953 0.000 2.564 174 K HA 0.462 4.783 4.320 0.002 0.000 0.201 174 K C -0.605 174.961 176.600 -1.723 0.000 1.086 174 K CA -0.021 55.328 56.287 -1.563 0.000 1.062 174 K CB 0.771 32.873 32.500 -0.662 0.000 0.849 174 K HN 0.600 nan 8.250 nan 0.000 0.529 175 A N 0.758 122.604 122.820 -1.624 0.000 2.605 175 A HA 0.652 4.974 4.320 0.002 0.000 0.294 175 A C -2.115 175.219 177.584 -0.418 0.000 1.062 175 A CA -0.731 50.785 52.037 -0.869 0.000 0.682 175 A CB 1.311 19.930 19.000 -0.635 0.000 1.278 175 A HN 0.091 nan 8.150 nan 0.000 0.410 176 L N 0.874 122.013 121.223 -0.140 0.000 2.356 176 L HA 0.780 5.121 4.340 0.002 0.000 0.277 176 L C -0.484 176.401 176.870 0.024 0.000 0.996 176 L CA 0.267 55.136 54.840 0.049 0.000 0.822 176 L CB 2.039 44.190 42.059 0.154 0.000 1.256 176 L HN 0.647 nan 8.230 nan 0.000 0.413 177 T N 4.571 119.197 114.554 0.119 0.000 2.767 177 T HA 0.572 4.923 4.350 0.002 0.000 0.284 177 T C -0.615 174.182 174.700 0.162 0.000 0.973 177 T CA -0.299 61.925 62.100 0.206 0.000 0.996 177 T CB 1.217 70.240 68.868 0.258 0.000 0.927 177 T HN 0.366 nan 8.240 nan 0.000 0.456 178 V N 4.568 124.594 119.914 0.187 0.000 2.326 178 V HA 0.434 4.556 4.120 0.002 0.000 0.281 178 V C -0.909 175.340 176.094 0.258 0.000 1.015 178 V CA -0.969 61.440 62.300 0.181 0.000 0.823 178 V CB 0.761 32.664 31.823 0.133 0.000 1.009 178 V HN 0.908 nan 8.190 nan 0.000 0.436 179 W N 8.406 129.778 121.300 0.120 0.000 2.600 179 W HA 0.811 5.472 4.660 0.002 0.000 0.325 179 W C -0.779 175.828 176.519 0.146 0.000 1.034 179 W CA -0.904 56.505 57.345 0.106 0.000 1.226 179 W CB 1.308 30.815 29.460 0.078 0.000 1.379 179 W HN 0.589 nan 8.180 nan 0.000 0.466 180 I N 2.826 122.851 120.570 -0.909 0.000 3.002 180 I HA 0.807 4.978 4.170 0.002 0.000 0.310 180 I C 0.790 176.140 176.117 -1.277 0.000 1.087 180 I CA -1.180 59.605 61.300 -0.858 0.000 1.017 180 I CB 2.134 39.939 38.000 -0.326 0.000 1.226 180 I HN 0.644 nan 8.210 nan 0.000 0.443 181 G N 1.203 109.490 108.800 -0.855 0.000 2.939 181 G HA2 0.046 4.007 3.960 0.002 0.000 0.210 181 G HA3 0.046 4.007 3.960 0.002 0.000 0.210 181 G C 0.012 174.729 174.900 -0.304 0.000 1.160 181 G CA -0.126 44.620 45.100 -0.589 0.000 0.770 181 G HN 0.735 nan 8.290 nan 0.000 0.543 182 D N 0.915 121.170 120.400 -0.243 0.000 2.752 182 D HA 0.390 5.031 4.640 0.002 0.000 0.225 182 D C 0.925 177.167 176.300 -0.097 0.000 1.104 182 D CA 1.866 55.801 54.000 -0.109 0.000 0.832 182 D CB 0.689 41.457 40.800 -0.053 0.000 1.161 182 D HN 0.395 nan 8.370 nan 0.000 0.505 183 G N 0.125 108.906 108.800 -0.031 0.000 2.335 183 G HA2 0.513 4.474 3.960 0.002 0.000 0.291 183 G HA3 0.513 4.474 3.960 0.002 0.000 0.291 183 G C -1.373 173.571 174.900 0.073 0.000 1.261 183 G CA -0.204 44.893 45.100 -0.004 0.000 0.871 183 G HN 0.743 nan 8.290 nan 0.000 0.491 184 S N -1.230 114.543 115.700 0.122 0.000 2.595 184 S HA 0.658 5.130 4.470 0.002 0.000 0.281 184 S C -0.310 174.414 174.600 0.206 0.000 1.117 184 S CA -0.753 57.574 58.200 0.211 0.000 0.873 184 S CB 2.266 65.658 63.200 0.321 0.000 1.108 184 S HN 0.415 nan 8.310 nan 0.000 0.477 185 N N -0.427 118.363 118.700 0.151 0.000 2.220 185 N HA 0.411 5.152 4.740 0.002 0.000 0.195 185 N C -1.435 173.792 175.510 -0.472 0.000 1.123 185 N CA 0.205 53.189 53.050 -0.109 0.000 0.874 185 N CB 0.050 38.388 38.487 -0.249 0.000 0.995 185 N HN 0.593 nan 8.380 nan 0.000 0.498 186 F N -0.013 120.013 119.950 0.128 0.000 2.569 186 F HA 0.444 4.972 4.527 0.002 0.000 0.312 186 F C -2.283 173.326 175.800 -0.318 0.000 1.109 186 F CA -2.476 55.459 58.000 -0.108 0.000 0.919 186 F CB 1.918 40.887 39.000 -0.052 0.000 1.211 186 F HN -0.299 nan 8.300 nan 0.000 0.446 187 P HA 0.202 nan 4.420 nan 0.000 0.265 187 P C 0.711 177.915 177.300 -0.160 0.000 1.193 187 P CA 1.309 64.075 63.100 -0.556 0.000 0.765 187 P CB 0.697 32.105 31.700 -0.488 0.000 0.823 188 G N 2.353 111.078 108.800 -0.125 0.000 2.284 188 G HA2 -0.369 3.592 3.960 0.002 0.000 0.247 188 G HA3 -0.369 3.592 3.960 0.002 0.000 0.247 188 G C 1.285 176.145 174.900 -0.067 0.000 1.012 188 G CA 0.523 45.556 45.100 -0.110 0.000 0.618 188 G HN 0.570 nan 8.290 nan 0.000 0.521 189 Q N 0.607 120.412 119.800 0.009 0.000 2.096 189 Q HA 0.060 4.401 4.340 0.002 0.000 0.204 189 Q C 0.901 176.907 176.000 0.010 0.000 0.982 189 Q CA 1.820 57.648 55.803 0.042 0.000 0.850 189 Q CB -0.096 28.746 28.738 0.172 0.000 0.901 189 Q HN 0.559 nan 8.270 nan 0.000 0.422 190 S N 0.719 116.432 115.700 0.022 0.000 2.536 190 S HA 0.293 4.764 4.470 0.002 0.000 0.298 190 S C -0.859 173.671 174.600 -0.118 0.000 1.083 190 S CA -0.905 57.298 58.200 0.006 0.000 0.995 190 S CB 1.552 64.823 63.200 0.119 0.000 1.058 190 S HN 0.324 nan 8.310 nan 0.000 0.488 191 N N 1.965 120.618 118.700 -0.077 0.000 2.420 191 N HA 0.148 4.889 4.740 0.002 0.000 0.249 191 N C 0.333 175.853 175.510 0.016 0.000 1.033 191 N CA -0.299 52.678 53.050 -0.122 0.000 0.944 191 N CB 0.135 38.592 38.487 -0.050 0.000 1.113 191 N HN 0.378 nan 8.380 nan 0.000 0.502 192 F N 2.169 122.146 119.950 0.044 0.000 2.063 192 F HA -0.203 4.326 4.527 0.002 0.000 0.298 192 F C 2.465 178.300 175.800 0.058 0.000 1.109 192 F CA 1.265 59.280 58.000 0.025 0.000 1.212 192 F CB -1.264 37.733 39.000 -0.006 0.000 0.973 192 F HN 0.423 nan 8.300 nan 0.000 0.480 193 T N 0.318 115.028 114.554 0.261 0.000 2.737 193 T HA -0.133 4.218 4.350 0.002 0.000 0.265 193 T C 2.158 176.965 174.700 0.178 0.000 1.038 193 T CA 1.175 63.402 62.100 0.212 0.000 1.144 193 T CB -0.116 68.838 68.868 0.143 0.000 0.866 193 T HN 0.023 nan 8.240 nan 0.000 0.434 194 R N 1.472 122.043 120.500 0.118 0.000 2.096 194 R HA 0.134 4.475 4.340 0.002 0.000 0.235 194 R C 2.675 179.041 176.300 0.110 0.000 1.127 194 R CA 1.347 57.497 56.100 0.084 0.000 0.968 194 R CB -1.284 29.043 30.300 0.045 0.000 0.861 194 R HN 0.458 nan 8.270 nan 0.000 0.440 195 A N 0.585 123.491 122.820 0.144 0.000 1.902 195 A HA -0.156 4.165 4.320 0.002 0.000 0.217 195 A C 2.012 179.742 177.584 0.243 0.000 1.181 195 A CA 1.066 53.200 52.037 0.162 0.000 0.623 195 A CB -0.616 18.478 19.000 0.156 0.000 0.818 195 A HN 0.258 nan 8.150 nan 0.000 0.443 196 F N 1.158 121.148 119.950 0.067 0.000 2.186 196 F HA -0.076 4.453 4.527 0.003 0.000 0.299 196 F C 2.113 177.978 175.800 0.107 0.000 1.090 196 F CA 1.672 59.708 58.000 0.059 0.000 1.307 196 F CB -0.552 38.452 39.000 0.008 0.000 1.019 196 F HN 0.399 nan 8.300 nan 0.000 0.489 197 E N -0.173 120.049 120.200 0.038 0.000 2.077 197 E HA -0.224 4.128 4.350 0.002 0.000 0.193 197 E C 2.338 178.910 176.600 -0.047 0.000 0.989 197 E CA 1.255 57.604 56.400 -0.085 0.000 0.800 197 E CB -0.205 29.481 29.700 -0.024 0.000 0.746 197 E HN 0.420 nan 8.360 nan 0.000 0.452 198 R N -0.066 120.455 120.500 0.036 0.000 2.081 198 R HA -0.169 4.172 4.340 0.002 0.000 0.235 198 R C 2.366 178.694 176.300 0.046 0.000 1.131 198 R CA 1.442 57.566 56.100 0.040 0.000 0.960 198 R CB -0.474 29.870 30.300 0.074 0.000 0.856 198 R HN 0.283 nan 8.270 nan 0.000 0.436 199 Y N 1.755 122.045 120.300 -0.017 0.000 2.145 199 Y HA -0.201 4.351 4.550 0.003 0.000 0.286 199 Y C 1.996 177.846 175.900 -0.083 0.000 1.145 199 Y CA 1.498 59.593 58.100 -0.008 0.000 1.148 199 Y CB -0.324 38.194 38.460 0.098 0.000 0.981 199 Y HN -0.066 nan 8.280 nan 0.000 0.507 200 L N -0.795 120.392 121.223 -0.061 0.000 2.046 200 L HA -0.243 4.098 4.340 0.002 0.000 0.208 200 L C 2.850 179.594 176.870 -0.211 0.000 1.077 200 L CA 1.693 56.407 54.840 -0.210 0.000 0.747 200 L CB -0.870 40.980 42.059 -0.349 0.000 0.896 200 L HN 0.264 nan 8.230 nan 0.000 0.432 201 S N -0.444 115.160 115.700 -0.160 0.000 2.368 201 S HA -0.159 4.313 4.470 0.002 0.000 0.225 201 S C 2.107 176.627 174.600 -0.134 0.000 1.030 201 S CA 1.209 59.332 58.200 -0.128 0.000 0.999 201 S CB -0.063 63.084 63.200 -0.088 0.000 0.844 201 S HN 0.435 nan 8.310 nan 0.000 0.459 202 A N 1.698 124.424 122.820 -0.156 0.000 1.898 202 A HA 0.043 4.364 4.320 0.002 0.000 0.216 202 A C 2.245 179.711 177.584 -0.197 0.000 1.181 202 A CA 1.453 53.396 52.037 -0.157 0.000 0.620 202 A CB -0.556 18.352 19.000 -0.154 0.000 0.819 202 A HN 0.538 nan 8.150 nan 0.000 0.442 203 M N -0.343 119.069 119.600 -0.313 0.000 2.213 203 M HA -0.095 4.387 4.480 0.002 0.000 0.263 203 M C 2.419 178.649 176.300 -0.116 0.000 1.062 203 M CA 1.380 56.517 55.300 -0.271 0.000 1.105 203 M CB -1.319 31.035 32.600 -0.410 0.000 1.385 203 M HN 0.508 nan 8.290 nan 0.000 0.417 204 A N 0.083 122.826 122.820 -0.128 0.000 1.972 204 A HA -0.158 4.164 4.320 0.002 0.000 0.219 204 A C 2.053 179.626 177.584 -0.019 0.000 1.169 204 A CA 1.470 53.456 52.037 -0.086 0.000 0.635 204 A CB -0.543 18.382 19.000 -0.125 0.000 0.810 204 A HN 0.562 nan 8.150 nan 0.000 0.446 205 E N -0.329 119.842 120.200 -0.049 0.000 2.106 205 E HA -0.102 4.249 4.350 0.002 0.000 0.192 205 E C 1.837 178.420 176.600 -0.029 0.000 0.984 205 E CA 1.066 57.444 56.400 -0.038 0.000 0.806 205 E CB -0.246 29.421 29.700 -0.055 0.000 0.750 205 E HN 0.700 nan 8.360 nan 0.000 0.458 206 I N 0.345 120.892 120.570 -0.037 0.000 2.252 206 I HA -0.271 3.901 4.170 0.002 0.000 0.245 206 I C 2.367 178.470 176.117 -0.023 0.000 1.102 206 I CA 0.964 62.235 61.300 -0.048 0.000 1.385 206 I CB -0.255 37.709 38.000 -0.061 0.000 1.064 206 I HN 0.121 nan 8.210 nan 0.000 0.414 207 Y N 2.239 122.480 120.300 -0.098 0.000 2.165 207 Y HA -0.288 4.264 4.550 0.002 0.000 0.286 207 Y C 2.401 178.250 175.900 -0.084 0.000 1.155 207 Y CA 1.713 59.765 58.100 -0.081 0.000 1.164 207 Y CB -0.180 38.237 38.460 -0.073 0.000 0.978 207 Y HN 0.010 nan 8.280 nan 0.000 0.513 208 K N -0.914 119.555 120.400 0.115 0.000 2.281 208 K HA -0.108 4.214 4.320 0.002 0.000 0.203 208 K C 1.930 178.479 176.600 -0.085 0.000 1.046 208 K CA 0.987 57.294 56.287 0.032 0.000 0.938 208 K CB -0.445 32.066 32.500 0.019 0.000 0.737 208 K HN 0.444 nan 8.250 nan 0.000 0.458 209 G N 0.724 109.445 108.800 -0.132 0.000 3.141 209 G HA2 0.085 4.046 3.960 0.002 0.000 0.218 209 G HA3 0.085 4.046 3.960 0.002 0.000 0.218 209 G C 0.248 174.967 174.900 -0.302 0.000 1.170 209 G CA -0.296 44.686 45.100 -0.197 0.000 0.769 209 G HN 0.025 nan 8.290 nan 0.000 0.546 210 L N 1.406 122.436 121.223 -0.321 0.000 2.331 210 L HA 0.295 4.637 4.340 0.002 0.000 0.278 210 L C -2.011 174.660 176.870 -0.331 0.000 1.106 210 L CA -1.808 52.804 54.840 -0.380 0.000 0.824 210 L CB 1.366 43.189 42.059 -0.393 0.000 1.142 210 L HN -0.091 nan 8.230 nan 0.000 0.443 211 P HA 0.032 nan 4.420 nan 0.000 0.273 211 P C 0.085 177.338 177.300 -0.079 0.000 1.250 211 P CA -0.382 62.573 63.100 -0.242 0.000 0.793 211 P CB 0.601 32.117 31.700 -0.308 0.000 1.011 212 D N 0.539 120.915 120.400 -0.039 0.000 2.182 212 D HA -0.158 4.483 4.640 0.002 0.000 0.201 212 D C 0.778 177.096 176.300 0.031 0.000 0.986 212 D CA 1.455 55.449 54.000 -0.010 0.000 0.847 212 D CB -0.284 40.513 40.800 -0.004 0.000 0.942 212 D HN 0.549 nan 8.370 nan 0.000 0.467 213 D N -1.448 119.007 120.400 0.091 0.000 2.388 213 D HA -0.034 4.607 4.640 0.002 0.000 0.221 213 D C 0.070 176.446 176.300 0.127 0.000 1.133 213 D CA -0.431 53.623 54.000 0.091 0.000 0.831 213 D CB -0.550 40.295 40.800 0.074 0.000 0.962 213 D HN 0.065 nan 8.370 nan 0.000 0.502 214 W N 1.204 122.420 121.300 -0.140 0.000 2.497 214 W HA 0.509 5.170 4.660 0.002 0.000 0.359 214 W C 0.463 176.837 176.519 -0.242 0.000 1.131 214 W CA -0.655 56.579 57.345 -0.185 0.000 1.280 214 W CB 1.249 30.587 29.460 -0.202 0.000 1.319 214 W HN -0.397 nan 8.180 nan 0.000 0.626 215 K N 1.545 121.839 120.400 -0.177 0.000 2.385 215 K HA 0.619 4.940 4.320 0.002 0.000 0.248 215 K C -1.783 174.511 176.600 -0.509 0.000 0.955 215 K CA -1.320 54.749 56.287 -0.364 0.000 0.816 215 K CB 2.399 34.581 32.500 -0.530 0.000 1.250 215 K HN 0.218 nan 8.250 nan 0.000 0.434 216 L N 2.829 123.819 121.223 -0.389 0.000 2.319 216 L HA 0.492 4.833 4.340 0.002 0.000 0.281 216 L C -1.732 175.052 176.870 -0.142 0.000 1.005 216 L CA -0.285 54.409 54.840 -0.242 0.000 0.828 216 L CB 0.524 42.557 42.059 -0.044 0.000 1.227 216 L HN 0.376 nan 8.230 nan 0.000 0.415 217 F N 3.063 123.045 119.950 0.054 0.000 2.388 217 F HA 0.548 5.076 4.527 0.002 0.000 0.358 217 F C 0.600 176.442 175.800 0.069 0.000 1.122 217 F CA -0.881 57.142 58.000 0.038 0.000 1.056 217 F CB 1.403 40.392 39.000 -0.017 0.000 1.155 217 F HN 0.525 nan 8.300 nan 0.000 0.461 218 S N 1.682 117.558 115.700 0.294 0.000 2.508 218 S HA 0.509 4.981 4.470 0.002 0.000 0.284 218 S C -0.555 174.170 174.600 0.209 0.000 1.192 218 S CA -0.894 57.464 58.200 0.262 0.000 1.070 218 S CB 1.942 65.322 63.200 0.300 0.000 1.004 218 S HN 0.691 nan 8.310 nan 0.000 0.493 219 E N 2.619 122.941 120.200 0.203 0.000 2.165 219 E HA 0.203 4.554 4.350 0.002 0.000 0.266 219 E C -0.311 176.407 176.600 0.198 0.000 0.889 219 E CA -0.786 55.685 56.400 0.119 0.000 0.756 219 E CB 0.622 30.373 29.700 0.087 0.000 1.131 219 E HN 0.923 nan 8.360 nan 0.000 0.411 220 H N 3.205 122.362 119.070 0.144 0.000 2.547 220 H HA 0.510 5.067 4.556 0.002 0.000 0.362 220 H C -0.839 174.578 175.328 0.148 0.000 1.181 220 H CA -0.687 55.422 56.048 0.102 0.000 1.376 220 H CB 1.356 31.144 29.762 0.043 0.000 1.488 220 H HN 0.393 nan 8.280 nan 0.000 0.583 221 K N 2.702 123.191 120.400 0.148 0.000 2.571 221 K HA 0.090 4.412 4.320 0.002 0.000 0.252 221 K C 0.671 177.248 176.600 -0.039 0.000 0.956 221 K CA -0.560 55.696 56.287 -0.051 0.000 0.822 221 K CB 2.510 34.901 32.500 -0.182 0.000 1.286 221 K HN 0.715 nan 8.250 nan 0.000 0.439 222 M N 3.408 122.991 119.600 -0.027 0.000 2.108 222 M HA -0.130 4.351 4.480 0.002 0.000 0.261 222 M C -0.383 176.003 176.300 0.144 0.000 1.066 222 M CA 1.767 57.114 55.300 0.078 0.000 1.107 222 M CB 0.102 32.829 32.600 0.213 0.000 1.356 222 M HN 0.613 nan 8.290 nan 0.000 0.406 223 Y N -2.502 117.754 120.300 -0.073 0.000 2.713 223 Y HA 0.511 5.063 4.550 0.003 0.000 0.335 223 Y C -1.113 174.723 175.900 -0.105 0.000 1.222 223 Y CA -1.721 56.329 58.100 -0.083 0.000 1.061 223 Y CB 0.309 38.785 38.460 0.026 0.000 1.314 223 Y HN 0.321 nan 8.280 nan 0.000 0.453 224 E N 1.712 121.788 120.200 -0.208 0.000 7.504 224 E HA -0.111 4.240 4.350 0.002 0.000 0.337 224 E C -2.389 174.107 176.600 -0.173 0.000 0.701 224 E CA 0.462 56.666 56.400 -0.327 0.000 1.302 224 E CB 0.177 29.795 29.700 -0.135 0.000 0.927 224 E HN 0.662 nan 8.360 nan 0.000 0.263 225 P HA -0.008 nan 4.420 nan 0.000 0.233 225 P C 0.214 176.998 177.300 -0.859 0.000 1.167 225 P CA 1.076 63.914 63.100 -0.436 0.000 0.770 225 P CB 0.227 31.842 31.700 -0.142 0.000 0.837 226 A N -0.187 122.282 122.820 -0.586 0.000 2.328 226 A HA 0.422 4.743 4.320 0.002 0.000 0.284 226 A C -0.094 177.183 177.584 -0.511 0.000 1.160 226 A CA -0.367 51.403 52.037 -0.446 0.000 0.818 226 A CB -0.261 18.627 19.000 -0.186 0.000 1.087 226 A HN -0.035 nan 8.150 nan 0.000 0.504 227 F N 1.160 121.147 119.950 0.062 0.000 2.639 227 F HA 0.210 4.739 4.527 0.003 0.000 0.302 227 F C 0.858 176.687 175.800 0.047 0.000 1.097 227 F CA 0.065 58.095 58.000 0.050 0.000 1.294 227 F CB -0.059 38.946 39.000 0.008 0.000 1.027 227 F HN 0.803 nan 8.300 nan 0.000 0.550 228 Y N -0.129 120.204 120.300 0.056 0.000 2.921 228 Y HA 0.363 4.915 4.550 0.003 0.000 0.246 228 Y C 0.531 176.459 175.900 0.047 0.000 1.030 228 Y CA 0.313 58.438 58.100 0.041 0.000 1.338 228 Y CB 0.231 38.710 38.460 0.032 0.000 1.493 228 Y HN -0.147 nan 8.280 nan 0.000 0.452 229 S N -0.122 115.431 115.700 -0.245 0.000 2.564 229 S HA 0.757 5.228 4.470 0.002 0.000 0.274 229 S C -1.064 173.447 174.600 -0.150 0.000 1.124 229 S CA -0.393 57.607 58.200 -0.333 0.000 0.869 229 S CB 2.175 65.210 63.200 -0.275 0.000 1.105 229 S HN 0.120 nan 8.310 nan 0.000 0.472 230 T N 2.181 116.614 114.554 -0.201 0.000 2.881 230 T HA 0.414 4.765 4.350 0.002 0.000 0.290 230 T C 1.205 175.773 174.700 -0.219 0.000 1.000 230 T CA -0.618 61.382 62.100 -0.167 0.000 0.978 230 T CB 1.620 70.403 68.868 -0.142 0.000 0.997 230 T HN 0.524 nan 8.240 nan 0.000 0.443 231 V N 2.860 122.655 119.914 -0.197 0.000 2.255 231 V HA -0.080 4.041 4.120 0.002 0.000 0.247 231 V C 1.285 177.137 176.094 -0.405 0.000 1.051 231 V CA 1.464 63.607 62.300 -0.261 0.000 1.018 231 V CB -0.235 31.471 31.823 -0.195 0.000 0.641 231 V HN 0.716 nan 8.190 nan 0.000 0.445 232 V N 3.117 122.817 119.914 -0.356 0.000 2.184 232 V HA 0.131 4.252 4.120 0.002 0.000 0.262 232 V C 1.291 177.298 176.094 -0.144 0.000 1.209 232 V CA -0.014 62.108 62.300 -0.296 0.000 1.070 232 V CB 0.549 32.234 31.823 -0.229 0.000 1.244 232 V HN 0.627 nan 8.190 nan 0.000 0.477 233 Q N 2.103 121.782 119.800 -0.201 0.000 2.212 233 Q HA -0.010 4.331 4.340 0.002 0.000 0.199 233 Q C 0.188 176.163 176.000 -0.042 0.000 0.950 233 Q CA 1.491 57.219 55.803 -0.126 0.000 0.863 233 Q CB 0.458 29.072 28.738 -0.207 0.000 0.944 233 Q HN 0.771 nan 8.270 nan 0.000 0.465 234 D N -1.960 118.370 120.400 -0.117 0.000 2.752 234 D HA 0.041 4.682 4.640 0.002 0.000 0.313 234 D C 0.849 176.870 176.300 -0.464 0.000 1.225 234 D CA -0.519 53.374 54.000 -0.178 0.000 0.976 234 D CB -0.890 39.839 40.800 -0.119 0.000 1.443 234 D HN 0.141 nan 8.370 nan 0.000 0.515 235 W N 0.562 121.394 121.300 -0.779 0.000 2.465 235 W HA 0.129 4.791 4.660 0.002 0.000 0.268 235 W C 0.968 177.356 176.519 -0.219 0.000 1.242 235 W CA 1.000 57.973 57.345 -0.620 0.000 1.248 235 W CB -1.205 28.020 29.460 -0.391 0.000 1.118 235 W HN 0.441 nan 8.180 nan 0.000 0.587 236 G N 1.573 109.767 108.800 -1.011 0.000 2.414 236 G HA2 -0.236 3.725 3.960 0.002 0.000 0.215 236 G HA3 -0.236 3.725 3.960 0.002 0.000 0.215 236 G C 1.502 176.147 174.900 -0.426 0.000 1.188 236 G CA 1.971 46.511 45.100 -0.933 0.000 0.783 236 G HN 0.277 nan 8.290 nan 0.000 0.537 237 T N 1.019 115.348 114.554 -0.376 0.000 2.788 237 T HA -0.132 4.219 4.350 0.002 0.000 0.268 237 T C 2.344 176.975 174.700 -0.114 0.000 1.044 237 T CA 1.255 63.158 62.100 -0.327 0.000 1.139 237 T CB -0.265 68.294 68.868 -0.516 0.000 0.867 237 T HN 0.220 nan 8.240 nan 0.000 0.454 238 N N 0.465 119.123 118.700 -0.071 0.000 2.120 238 N HA -0.113 4.629 4.740 0.002 0.000 0.188 238 N C 1.572 177.154 175.510 0.121 0.000 1.024 238 N CA 1.160 54.266 53.050 0.094 0.000 0.852 238 N CB -0.450 38.160 38.487 0.205 0.000 1.003 238 N HN 0.487 nan 8.380 nan 0.000 0.424 239 Y N 1.167 121.456 120.300 -0.018 0.000 2.181 239 Y HA -0.054 4.497 4.550 0.002 0.000 0.288 239 Y C 2.162 178.070 175.900 0.012 0.000 1.146 239 Y CA 1.366 59.467 58.100 0.002 0.000 1.164 239 Y CB -0.445 37.944 38.460 -0.117 0.000 0.982 239 Y HN 0.042 nan 8.280 nan 0.000 0.515 240 L N -0.440 120.756 121.223 -0.045 0.000 2.079 240 L HA -0.258 4.083 4.340 0.002 0.000 0.210 240 L C 2.373 179.238 176.870 -0.009 0.000 1.081 240 L CA 1.471 56.295 54.840 -0.027 0.000 0.752 240 L CB -0.565 41.589 42.059 0.158 0.000 0.896 240 L HN 0.298 nan 8.230 nan 0.000 0.433 241 I N -0.289 120.347 120.570 0.111 0.000 2.133 241 I HA -0.269 3.902 4.170 0.002 0.000 0.238 241 I C 2.828 178.953 176.117 0.013 0.000 1.074 241 I CA 1.240 62.626 61.300 0.143 0.000 1.342 241 I CB -0.498 37.684 38.000 0.303 0.000 1.053 241 I HN 0.178 nan 8.210 nan 0.000 0.404 242 A N 0.094 122.905 122.820 -0.015 0.000 1.908 242 A HA -0.301 4.020 4.320 0.002 0.000 0.218 242 A C 2.236 179.737 177.584 -0.139 0.000 1.181 242 A CA 2.052 54.072 52.037 -0.029 0.000 0.627 242 A CB -0.686 18.326 19.000 0.021 0.000 0.818 242 A HN 0.428 nan 8.150 nan 0.000 0.445 243 Q N -0.334 119.258 119.800 -0.347 0.000 2.124 243 Q HA -0.105 4.237 4.340 0.002 0.000 0.202 243 Q C 1.994 177.880 176.000 -0.189 0.000 0.977 243 Q CA 2.510 58.113 55.803 -0.334 0.000 0.850 243 Q CB -0.886 27.497 28.738 -0.592 0.000 0.901 243 Q HN 0.586 nan 8.270 nan 0.000 0.429 244 T N 0.614 115.062 114.554 -0.177 0.000 2.770 244 T HA -0.017 4.335 4.350 0.002 0.000 0.263 244 T C 1.723 176.300 174.700 -0.206 0.000 1.039 244 T CA 1.204 63.210 62.100 -0.158 0.000 1.142 244 T CB -0.198 68.582 68.868 -0.147 0.000 0.868 244 T HN 0.210 nan 8.240 nan 0.000 0.435 245 L N 0.216 121.307 121.223 -0.220 0.000 2.017 245 L HA 0.195 4.536 4.340 0.002 0.000 0.208 245 L C 1.517 177.979 176.870 -0.680 0.000 1.073 245 L CA 0.961 55.558 54.840 -0.404 0.000 0.745 245 L CB -0.682 41.242 42.059 -0.226 0.000 0.894 245 L HN 0.519 nan 8.230 nan 0.000 0.432 246 G N -2.674 105.939 108.800 -0.312 0.000 2.368 246 G HA2 0.009 3.971 3.960 0.002 0.000 0.302 246 G HA3 0.009 3.971 3.960 0.002 0.000 0.302 246 G C -2.621 172.356 174.900 0.127 0.000 1.329 246 G CA -0.563 44.444 45.100 -0.154 0.000 0.935 246 G HN -0.260 nan 8.290 nan 0.000 0.590 247 P HA -0.043 nan 4.420 nan 0.000 0.217 247 P C 1.538 178.948 177.300 0.183 0.000 1.148 247 P CA 1.478 64.675 63.100 0.163 0.000 0.828 247 P CB 0.104 31.885 31.700 0.136 0.000 0.783 248 K N -1.195 119.354 120.400 0.248 0.000 2.459 248 K HA 0.197 4.519 4.320 0.002 0.000 0.193 248 K C 0.746 177.424 176.600 0.130 0.000 1.030 248 K CA -0.014 56.334 56.287 0.102 0.000 1.026 248 K CB 0.074 32.491 32.500 -0.138 0.000 0.809 248 K HN 0.075 nan 8.250 nan 0.000 0.504 249 A N 1.786 124.779 122.820 0.287 0.000 2.274 249 A HA 0.312 4.634 4.320 0.002 0.000 0.309 249 A C -0.456 177.253 177.584 0.208 0.000 1.226 249 A CA -0.383 51.796 52.037 0.237 0.000 0.853 249 A CB 0.554 19.711 19.000 0.262 0.000 1.146 249 A HN 0.108 nan 8.150 nan 0.000 0.518 250 Q N 0.363 120.326 119.800 0.273 0.000 2.605 250 Q HA 0.490 4.831 4.340 0.002 0.000 0.296 250 Q C -1.386 174.789 176.000 0.291 0.000 1.056 250 Q CA -0.832 55.147 55.803 0.294 0.000 0.778 250 Q CB 2.191 31.139 28.738 0.349 0.000 1.497 250 Q HN 0.767 nan 8.270 nan 0.000 0.443 251 C N 1.356 120.765 119.300 0.181 0.000 2.341 251 C HA 0.622 5.084 4.460 0.002 0.000 0.338 251 C C -0.206 174.739 174.990 -0.076 0.000 1.257 251 C CA -0.696 58.402 59.018 0.134 0.000 1.883 251 C CB -0.175 27.691 27.740 0.210 0.000 2.334 251 C HN 0.645 nan 8.230 nan 0.000 0.524 252 L N 3.390 124.545 121.223 -0.114 0.000 2.295 252 L HA 0.677 5.018 4.340 0.002 0.000 0.285 252 L C -0.738 175.919 176.870 -0.354 0.000 1.035 252 L CA -0.103 54.516 54.840 -0.369 0.000 0.806 252 L CB 1.011 42.832 42.059 -0.397 0.000 1.214 252 L HN 0.553 nan 8.230 nan 0.000 0.426 253 V N 4.414 124.052 119.914 -0.461 0.000 2.328 253 V HA 0.285 4.407 4.120 0.002 0.000 0.278 253 V C -0.360 175.580 176.094 -0.255 0.000 1.021 253 V CA -0.576 61.544 62.300 -0.300 0.000 0.838 253 V CB 1.187 32.843 31.823 -0.279 0.000 0.999 253 V HN 0.660 nan 8.190 nan 0.000 0.447 254 D N 4.345 124.539 120.400 -0.344 0.000 2.329 254 D HA 0.299 4.941 4.640 0.002 0.000 0.232 254 D C 1.114 177.333 176.300 -0.136 0.000 1.088 254 D CA -0.376 53.393 54.000 -0.385 0.000 0.835 254 D CB 1.811 41.989 40.800 -1.037 0.000 1.078 254 D HN 0.381 nan 8.370 nan 0.000 0.495 255 L N 2.899 124.131 121.223 0.015 0.000 2.081 255 L HA -0.132 4.210 4.340 0.002 0.000 0.212 255 L C 2.083 179.084 176.870 0.218 0.000 1.080 255 L CA 1.538 56.469 54.840 0.152 0.000 0.754 255 L CB -0.276 41.853 42.059 0.117 0.000 0.893 255 L HN 0.474 nan 8.230 nan 0.000 0.433 256 G N -2.520 106.342 108.800 0.102 0.000 3.233 256 G HA2 -0.029 3.933 3.960 0.002 0.000 0.227 256 G HA3 -0.029 3.933 3.960 0.002 0.000 0.227 256 G C 0.778 175.815 174.900 0.228 0.000 1.175 256 G CA -0.273 44.926 45.100 0.164 0.000 0.781 256 G HN 0.524 nan 8.290 nan 0.000 0.542 257 H N -0.137 118.875 119.070 -0.097 0.000 2.507 257 H HA 0.192 4.750 4.556 0.003 0.000 0.294 257 H C -0.013 175.097 175.328 -0.364 0.000 1.064 257 H CA -0.471 55.404 56.048 -0.287 0.000 1.138 257 H CB 0.402 29.917 29.762 -0.411 0.000 1.515 257 H HN 0.349 nan 8.280 nan 0.000 0.547 258 H N -0.094 119.100 119.070 0.207 0.000 2.710 258 H HA 0.446 5.003 4.556 0.002 0.000 0.361 258 H C 0.076 175.512 175.328 0.179 0.000 1.175 258 H CA -0.843 55.324 56.048 0.198 0.000 1.206 258 H CB 1.605 31.468 29.762 0.168 0.000 1.750 258 H HN 0.225 nan 8.280 nan 0.000 0.553 259 A N 2.162 125.150 122.820 0.281 0.000 2.448 259 A HA 0.217 4.538 4.320 0.002 0.000 0.239 259 A C -2.140 175.551 177.584 0.178 0.000 1.080 259 A CA -1.006 51.156 52.037 0.208 0.000 0.779 259 A CB -0.679 18.410 19.000 0.149 0.000 1.026 259 A HN 0.407 nan 8.150 nan 0.000 0.499 260 P HA 0.062 nan 4.420 nan 0.000 0.264 260 P C 0.001 177.351 177.300 0.084 0.000 1.183 260 P CA 0.602 63.768 63.100 0.111 0.000 0.763 260 P CB 0.219 31.975 31.700 0.094 0.000 0.807 261 N N -1.308 117.431 118.700 0.065 0.000 2.936 261 N HA -0.138 4.603 4.740 0.002 0.000 0.236 261 N C -0.374 175.158 175.510 0.036 0.000 0.930 261 N CA 1.189 54.264 53.050 0.043 0.000 0.966 261 N CB -2.351 36.159 38.487 0.037 0.000 1.090 261 N HN 0.386 nan 8.380 nan 0.000 0.592 262 T N 1.727 116.314 114.554 0.055 0.000 2.946 262 T HA -0.031 4.320 4.350 0.002 0.000 0.311 262 T C 0.800 175.480 174.700 -0.034 0.000 1.063 262 T CA -0.045 62.075 62.100 0.034 0.000 1.139 262 T CB 0.562 69.480 68.868 0.083 0.000 0.994 262 T HN 0.152 nan 8.240 nan 0.000 0.547 263 N N 3.086 121.751 118.700 -0.058 0.000 2.555 263 N HA 0.119 4.861 4.740 0.002 0.000 0.244 263 N C 1.006 176.409 175.510 -0.178 0.000 1.114 263 N CA -0.176 52.815 53.050 -0.098 0.000 0.963 263 N CB 0.015 38.454 38.487 -0.080 0.000 1.276 263 N HN 0.555 nan 8.380 nan 0.000 0.510 264 I N 1.861 122.301 120.570 -0.218 0.000 2.315 264 I HA -0.227 3.945 4.170 0.002 0.000 0.248 264 I C 2.211 178.188 176.117 -0.233 0.000 1.117 264 I CA 0.740 61.846 61.300 -0.324 0.000 1.404 264 I CB -0.009 37.788 38.000 -0.339 0.000 1.071 264 I HN 0.529 nan 8.210 nan 0.000 0.419 265 E N 1.512 121.608 120.200 -0.174 0.000 2.204 265 E HA -0.297 4.054 4.350 0.002 0.000 0.195 265 E C 2.085 178.587 176.600 -0.164 0.000 0.990 265 E CA 1.357 57.669 56.400 -0.147 0.000 0.821 265 E CB -0.631 28.976 29.700 -0.156 0.000 0.750 265 E HN 0.583 nan 8.360 nan 0.000 0.477 266 M N 0.775 120.257 119.600 -0.196 0.000 2.200 266 M HA -0.037 4.444 4.480 0.002 0.000 0.265 266 M C 2.248 178.336 176.300 -0.354 0.000 1.066 266 M CA 1.162 56.334 55.300 -0.215 0.000 1.127 266 M CB -0.034 32.458 32.600 -0.180 0.000 1.379 266 M HN 0.006 nan 8.290 nan 0.000 0.420 267 I N -0.235 120.039 120.570 -0.492 0.000 2.208 267 I HA -0.279 3.893 4.170 0.002 0.000 0.245 267 I C 2.217 178.028 176.117 -0.510 0.000 1.097 267 I CA 1.077 61.871 61.300 -0.843 0.000 1.363 267 I CB -0.460 37.055 38.000 -0.808 0.000 1.051 267 I HN 0.159 nan 8.210 nan 0.000 0.413 268 V N 1.082 120.846 119.914 -0.249 0.000 2.287 268 V HA -0.334 3.787 4.120 0.002 0.000 0.248 268 V C 2.735 178.790 176.094 -0.064 0.000 1.053 268 V CA 2.116 64.372 62.300 -0.072 0.000 1.027 268 V CB -1.082 30.813 31.823 0.119 0.000 0.646 268 V HN 0.517 nan 8.190 nan 0.000 0.447 269 A N -0.208 122.551 122.820 -0.102 0.000 1.902 269 A HA -0.208 4.113 4.320 0.002 0.000 0.217 269 A C 2.367 179.918 177.584 -0.055 0.000 1.181 269 A CA 1.585 53.577 52.037 -0.075 0.000 0.623 269 A CB -0.468 18.479 19.000 -0.090 0.000 0.818 269 A HN 0.417 nan 8.150 nan 0.000 0.443 270 R N -0.417 120.003 120.500 -0.133 0.000 2.081 270 R HA -0.049 4.292 4.340 0.002 0.000 0.235 270 R C 2.103 178.482 176.300 0.132 0.000 1.131 270 R CA 1.320 57.400 56.100 -0.033 0.000 0.960 270 R CB -0.972 29.131 30.300 -0.329 0.000 0.856 270 R HN 0.590 nan 8.270 nan 0.000 0.436 271 L N 0.343 121.581 121.223 0.025 0.000 2.083 271 L HA -0.130 4.212 4.340 0.002 0.000 0.209 271 L C 2.457 179.450 176.870 0.205 0.000 1.083 271 L CA 1.029 55.975 54.840 0.177 0.000 0.752 271 L CB -0.375 41.744 42.059 0.099 0.000 0.899 271 L HN 0.117 nan 8.230 nan 0.000 0.433 272 I N -0.616 120.033 120.570 0.131 0.000 2.252 272 I HA -0.311 3.860 4.170 0.002 0.000 0.245 272 I C 2.697 178.854 176.117 0.068 0.000 1.102 272 I CA 1.220 62.593 61.300 0.121 0.000 1.385 272 I CB -0.311 37.704 38.000 0.024 0.000 1.064 272 I HN 0.377 nan 8.210 nan 0.000 0.414 273 Q N 0.895 120.722 119.800 0.045 0.000 2.135 273 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 273 Q C 1.409 177.277 176.000 -0.219 0.000 0.981 273 Q CA 1.872 57.618 55.803 -0.096 0.000 0.856 273 Q CB 0.018 28.701 28.738 -0.091 0.000 0.902 273 Q HN 0.472 nan 8.270 nan 0.000 0.425 274 F N -0.772 119.225 119.950 0.078 0.000 2.639 274 F HA 0.314 4.843 4.527 0.003 0.000 0.300 274 F C 1.136 177.054 175.800 0.196 0.000 1.109 274 F CA 0.276 58.361 58.000 0.140 0.000 1.335 274 F CB 0.798 39.888 39.000 0.149 0.000 1.014 274 F HN 0.170 nan 8.300 nan 0.000 0.537 275 G N 0.967 109.917 108.800 0.250 0.000 2.283 275 G HA2 -0.318 3.644 3.960 0.002 0.000 0.280 275 G HA3 -0.318 3.644 3.960 0.002 0.000 0.280 275 G C 0.922 175.979 174.900 0.262 0.000 1.029 275 G CA 0.203 45.442 45.100 0.231 0.000 0.840 275 G HN 0.244 nan 8.290 nan 0.000 0.505 276 K N -0.926 119.653 120.400 0.298 0.000 2.506 276 K HA 0.264 4.585 4.320 0.002 0.000 0.204 276 K C 0.513 177.225 176.600 0.187 0.000 1.045 276 K CA -0.575 55.875 56.287 0.271 0.000 1.074 276 K CB 0.651 33.374 32.500 0.372 0.000 0.842 276 K HN 0.385 nan 8.250 nan 0.000 0.514 277 L N 1.308 122.614 121.223 0.138 0.000 2.334 277 L HA 0.274 4.616 4.340 0.002 0.000 0.286 277 L C 1.156 177.951 176.870 -0.125 0.000 1.108 277 L CA 0.239 55.069 54.840 -0.016 0.000 0.875 277 L CB 0.596 42.676 42.059 0.035 0.000 1.246 277 L HN 0.227 nan 8.230 nan 0.000 0.439 278 G N 2.981 111.649 108.800 -0.220 0.000 2.394 278 G HA2 0.395 4.356 3.960 0.002 0.000 0.214 278 G HA3 0.395 4.356 3.960 0.002 0.000 0.214 278 G C 0.554 174.903 174.900 -0.917 0.000 1.176 278 G CA 0.674 45.514 45.100 -0.434 0.000 0.786 278 G HN 0.948 nan 8.290 nan 0.000 0.533 279 G N -2.008 106.248 108.800 -0.906 0.000 2.340 279 G HA2 0.471 4.432 3.960 0.002 0.000 0.299 279 G HA3 0.471 4.432 3.960 0.002 0.000 0.299 279 G C -1.963 172.449 174.900 -0.813 0.000 1.291 279 G CA -0.984 43.633 45.100 -0.805 0.000 0.841 279 G HN 0.041 nan 8.290 nan 0.000 0.500 280 F N -0.379 119.332 119.950 -0.399 0.000 2.577 280 F HA 0.610 5.138 4.527 0.002 0.000 0.318 280 F C 0.140 175.751 175.800 -0.314 0.000 1.065 280 F CA -0.534 57.176 58.000 -0.483 0.000 0.929 280 F CB 2.624 41.100 39.000 -0.873 0.000 1.237 280 F HN 0.370 nan 8.300 nan 0.000 0.468 281 H N 2.263 121.163 119.070 -0.284 0.000 2.792 281 H HA 0.326 4.884 4.556 0.002 0.000 0.298 281 H C -1.188 174.012 175.328 -0.215 0.000 1.042 281 H CA -0.728 55.209 56.048 -0.186 0.000 1.300 281 H CB 0.970 30.614 29.762 -0.197 0.000 1.431 281 H HN 0.328 nan 8.280 nan 0.000 0.496 282 F N 3.244 123.293 119.950 0.165 0.000 2.384 282 F HA 0.170 4.699 4.527 0.002 0.000 0.338 282 F C 0.553 176.387 175.800 0.057 0.000 1.103 282 F CA -0.167 57.895 58.000 0.103 0.000 1.157 282 F CB 0.975 40.040 39.000 0.108 0.000 1.167 282 F HN 0.713 nan 8.300 nan 0.000 0.529 283 N N -0.538 118.321 118.700 0.264 0.000 3.717 283 N HA 0.296 5.038 4.740 0.002 0.000 0.239 283 N C -2.243 173.353 175.510 0.144 0.000 1.388 283 N CA -0.988 52.155 53.050 0.156 0.000 0.828 283 N CB 0.897 39.436 38.487 0.086 0.000 1.468 283 N HN 0.310 nan 8.380 nan 0.000 0.445 284 D N -1.562 118.903 120.400 0.108 0.000 2.531 284 D HA 0.825 5.466 4.640 0.002 0.000 0.244 284 D C -1.233 175.117 176.300 0.084 0.000 1.090 284 D CA -0.064 53.994 54.000 0.097 0.000 0.989 284 D CB 2.100 42.953 40.800 0.089 0.000 1.433 284 D HN 0.822 nan 8.370 nan 0.000 0.492 285 S N -0.249 115.493 115.700 0.071 0.000 2.615 285 S HA 0.404 4.875 4.470 0.002 0.000 0.268 285 S C -0.079 174.520 174.600 -0.001 0.000 1.146 285 S CA -0.787 57.451 58.200 0.064 0.000 0.818 285 S CB 2.398 65.653 63.200 0.093 0.000 1.111 285 S HN 0.476 nan 8.310 nan 0.000 0.465 286 K N -0.995 119.362 120.400 -0.073 0.000 2.550 286 K HA 0.337 4.658 4.320 0.002 0.000 0.205 286 K C 0.127 176.435 176.600 -0.486 0.000 1.429 286 K CA 0.001 56.085 56.287 -0.338 0.000 0.997 286 K CB 0.197 32.355 32.500 -0.571 0.000 1.328 286 K HN 0.670 nan 8.250 nan 0.000 0.546 287 Y N -0.723 119.638 120.300 0.102 0.000 2.569 287 Y HA 0.403 4.955 4.550 0.002 0.000 0.278 287 Y C 1.439 177.438 175.900 0.164 0.000 1.130 287 Y CA 0.277 58.448 58.100 0.118 0.000 1.280 287 Y CB 0.386 38.911 38.460 0.108 0.000 1.379 287 Y HN 0.098 nan 8.280 nan 0.000 0.508 288 G N -0.986 108.013 108.800 0.330 0.000 3.253 288 G HA2 0.168 4.130 3.960 0.002 0.000 0.175 288 G HA3 0.168 4.130 3.960 0.002 0.000 0.175 288 G C -1.271 173.716 174.900 0.144 0.000 1.098 288 G CA -0.269 44.998 45.100 0.277 0.000 0.790 288 G HN -0.050 nan 8.290 nan 0.000 0.648 289 D N 0.688 121.108 120.400 0.034 0.000 2.713 289 D HA 0.228 4.870 4.640 0.002 0.000 0.229 289 D C 0.543 176.879 176.300 0.061 0.000 1.136 289 D CA -0.343 53.675 54.000 0.029 0.000 1.010 289 D CB -0.016 40.721 40.800 -0.105 0.000 1.084 289 D HN 0.137 nan 8.370 nan 0.000 0.495 290 D N 0.911 121.374 120.400 0.106 0.000 2.263 290 D HA -0.140 4.501 4.640 0.002 0.000 0.208 290 D C 0.322 176.667 176.300 0.075 0.000 0.971 290 D CA 0.553 54.623 54.000 0.115 0.000 0.867 290 D CB -0.013 40.879 40.800 0.154 0.000 0.929 290 D HN 0.396 nan 8.370 nan 0.000 0.492 291 D N -0.304 120.131 120.400 0.058 0.000 2.772 291 D HA -0.177 4.465 4.640 0.002 0.000 0.233 291 D C -0.002 176.300 176.300 0.003 0.000 1.143 291 D CA 0.352 54.366 54.000 0.023 0.000 0.700 291 D CB -1.324 39.475 40.800 -0.001 0.000 1.076 291 D HN 0.323 nan 8.370 nan 0.000 0.430 292 L N -0.004 121.247 121.223 0.046 0.000 2.468 292 L HA 0.226 4.567 4.340 0.002 0.000 0.254 292 L C 0.963 177.877 176.870 0.074 0.000 1.171 292 L CA -0.658 54.217 54.840 0.059 0.000 0.809 292 L CB 0.395 42.502 42.059 0.080 0.000 1.155 292 L HN -0.193 nan 8.230 nan 0.000 0.473 293 D N 1.271 121.733 120.400 0.102 0.000 2.487 293 D HA 0.196 4.838 4.640 0.002 0.000 0.243 293 D C 0.175 176.532 176.300 0.096 0.000 1.154 293 D CA 0.232 54.303 54.000 0.119 0.000 0.876 293 D CB 0.675 41.541 40.800 0.110 0.000 1.161 293 D HN 0.585 nan 8.370 nan 0.000 0.478 294 A N 2.259 125.140 122.820 0.102 0.000 2.584 294 A HA 0.408 4.729 4.320 0.002 0.000 0.239 294 A C 1.688 179.315 177.584 0.071 0.000 1.043 294 A CA 0.519 52.616 52.037 0.100 0.000 0.756 294 A CB -0.377 18.679 19.000 0.093 0.000 0.963 294 A HN 0.990 nan 8.150 nan 0.000 0.511 295 G N 1.072 109.922 108.800 0.084 0.000 2.189 295 G HA2 -0.088 3.873 3.960 0.002 0.000 0.267 295 G HA3 -0.088 3.873 3.960 0.002 0.000 0.267 295 G C 1.161 176.104 174.900 0.071 0.000 0.975 295 G CA 1.184 46.332 45.100 0.080 0.000 0.644 295 G HN 2.084 nan 8.290 nan 0.000 0.537 296 A N -0.527 122.332 122.820 0.065 0.000 2.119 296 A HA 0.434 4.756 4.320 0.002 0.000 0.217 296 A C 2.179 179.796 177.584 0.055 0.000 1.153 296 A CA 1.857 53.928 52.037 0.056 0.000 0.692 296 A CB -0.155 18.880 19.000 0.059 0.000 0.799 296 A HN 0.523 nan 8.150 nan 0.000 0.458 297 I N -1.585 119.021 120.570 0.059 0.000 3.366 297 I HA 0.150 4.322 4.170 0.002 0.000 0.267 297 I C 0.328 176.475 176.117 0.051 0.000 1.149 297 I CA 0.738 62.065 61.300 0.045 0.000 1.436 297 I CB -0.726 37.293 38.000 0.031 0.000 1.379 297 I HN 0.217 nan 8.210 nan 0.000 0.460 298 E N 2.365 122.605 120.200 0.066 0.000 3.108 298 E HA 0.192 4.543 4.350 0.002 0.000 0.228 298 E C -1.792 174.878 176.600 0.116 0.000 1.176 298 E CA -1.421 55.028 56.400 0.082 0.000 0.881 298 E CB 1.794 31.529 29.700 0.060 0.000 1.354 298 E HN 0.121 nan 8.360 nan 0.000 0.400 299 P HA -0.212 nan 4.420 nan 0.000 0.218 299 P C 1.198 178.660 177.300 0.269 0.000 1.149 299 P CA 0.978 64.210 63.100 0.221 0.000 0.817 299 P CB 0.247 32.099 31.700 0.254 0.000 0.785 300 Y N 1.873 122.156 120.300 -0.028 0.000 2.242 300 Y HA -0.106 4.445 4.550 0.002 0.000 0.291 300 Y C 2.877 178.732 175.900 -0.075 0.000 1.137 300 Y CA 1.167 59.058 58.100 -0.349 0.000 1.181 300 Y CB -0.860 37.322 38.460 -0.462 0.000 0.989 300 Y HN -0.207 nan 8.280 nan 0.000 0.527 301 R N -0.341 120.148 120.500 -0.019 0.000 2.096 301 R HA -0.181 4.160 4.340 0.002 0.000 0.235 301 R C 2.150 178.426 176.300 -0.039 0.000 1.127 301 R CA 1.647 57.699 56.100 -0.079 0.000 0.968 301 R CB -0.625 29.668 30.300 -0.012 0.000 0.861 301 R HN 0.409 nan 8.270 nan 0.000 0.440 302 L N 0.470 121.732 121.223 0.065 0.000 2.046 302 L HA -0.109 4.232 4.340 0.002 0.000 0.208 302 L C 2.007 178.978 176.870 0.169 0.000 1.077 302 L CA 1.675 56.594 54.840 0.131 0.000 0.747 302 L CB -0.793 41.364 42.059 0.162 0.000 0.896 302 L HN 0.264 nan 8.230 nan 0.000 0.432 303 F N -0.324 119.632 119.950 0.010 0.000 2.134 303 F HA -0.216 4.312 4.527 0.002 0.000 0.299 303 F C 2.010 177.757 175.800 -0.089 0.000 1.097 303 F CA 1.778 59.783 58.000 0.008 0.000 1.264 303 F CB -0.374 38.630 39.000 0.008 0.000 1.001 303 F HN 0.056 nan 8.300 nan 0.000 0.479 304 L N -0.539 120.458 121.223 -0.376 0.000 2.131 304 L HA -0.198 4.144 4.340 0.002 0.000 0.210 304 L C 2.368 179.035 176.870 -0.338 0.000 1.092 304 L CA 0.822 55.373 54.840 -0.482 0.000 0.759 304 L CB -0.818 40.986 42.059 -0.425 0.000 0.903 304 L HN 0.077 nan 8.230 nan 0.000 0.435 305 V N -0.769 119.004 119.914 -0.235 0.000 2.307 305 V HA -0.260 3.862 4.120 0.002 0.000 0.245 305 V C 2.196 178.109 176.094 -0.303 0.000 1.045 305 V CA 1.763 63.919 62.300 -0.241 0.000 1.024 305 V CB -0.520 31.146 31.823 -0.263 0.000 0.651 305 V HN 0.221 nan 8.190 nan 0.000 0.449 306 F N 0.929 120.731 119.950 -0.247 0.000 2.293 306 F HA -0.115 4.413 4.527 0.002 0.000 0.300 306 F C 2.262 177.914 175.800 -0.246 0.000 1.086 306 F CA 1.657 59.536 58.000 -0.202 0.000 1.375 306 F CB -0.566 38.310 39.000 -0.206 0.000 1.045 306 F HN 0.251 nan 8.300 nan 0.000 0.516 307 N N 0.299 118.813 118.700 -0.309 0.000 2.166 307 N HA -0.182 4.560 4.740 0.002 0.000 0.186 307 N C 1.708 177.121 175.510 -0.162 0.000 1.019 307 N CA 1.464 54.303 53.050 -0.352 0.000 0.856 307 N CB -0.091 38.054 38.487 -0.568 0.000 0.993 307 N HN 0.080 nan 8.380 nan 0.000 0.426 308 E N 0.229 120.346 120.200 -0.139 0.000 2.107 308 E HA -0.068 4.284 4.350 0.002 0.000 0.191 308 E C 2.094 178.695 176.600 0.000 0.000 0.982 308 E CA 0.485 56.841 56.400 -0.074 0.000 0.809 308 E CB -0.244 29.418 29.700 -0.063 0.000 0.756 308 E HN 0.483 nan 8.360 nan 0.000 0.459 309 L N 0.294 121.554 121.223 0.063 0.000 2.027 309 L HA -0.138 4.204 4.340 0.002 0.000 0.206 309 L C 2.516 179.537 176.870 0.252 0.000 1.074 309 L CA 0.790 55.779 54.840 0.248 0.000 0.745 309 L CB -0.504 41.694 42.059 0.232 0.000 0.898 309 L HN -0.024 nan 8.230 nan 0.000 0.433 310 V N -0.088 119.940 119.914 0.189 0.000 2.427 310 V HA -0.289 3.833 4.120 0.002 0.000 0.248 310 V C 2.323 178.448 176.094 0.053 0.000 1.051 310 V CA 1.944 64.336 62.300 0.154 0.000 1.048 310 V CB -0.549 31.321 31.823 0.078 0.000 0.666 310 V HN 0.575 nan 8.190 nan 0.000 0.456 311 D N 0.567 120.964 120.400 -0.005 0.000 2.117 311 D HA -0.181 4.460 4.640 0.002 0.000 0.197 311 D C 2.092 178.342 176.300 -0.083 0.000 0.987 311 D CA 1.721 55.694 54.000 -0.044 0.000 0.829 311 D CB 0.278 41.040 40.800 -0.063 0.000 0.961 311 D HN 0.423 nan 8.370 nan 0.000 0.460 312 A N 0.939 123.672 122.820 -0.145 0.000 1.897 312 A HA -0.140 4.181 4.320 0.002 0.000 0.215 312 A C 2.129 179.566 177.584 -0.246 0.000 1.181 312 A CA 1.445 53.282 52.037 -0.333 0.000 0.620 312 A CB -0.587 17.962 19.000 -0.750 0.000 0.821 312 A HN 0.410 nan 8.150 nan 0.000 0.443 313 E N -0.099 120.078 120.200 -0.038 0.000 2.265 313 E HA -0.067 4.284 4.350 0.002 0.000 0.196 313 E C 1.750 178.392 176.600 0.071 0.000 0.996 313 E CA 0.925 57.405 56.400 0.132 0.000 0.832 313 E CB -0.156 29.720 29.700 0.294 0.000 0.756 313 E HN 0.540 nan 8.360 nan 0.000 0.491 314 A N 0.734 123.568 122.820 0.024 0.000 1.997 314 A HA 0.108 4.430 4.320 0.002 0.000 0.212 314 A C 1.793 179.371 177.584 -0.010 0.000 1.178 314 A CA 0.053 52.098 52.037 0.014 0.000 0.698 314 A CB 0.061 19.064 19.000 0.005 0.000 0.842 314 A HN 0.070 nan 8.150 nan 0.000 0.458 315 R N -0.061 120.415 120.500 -0.040 0.000 2.541 315 R HA 0.190 4.532 4.340 0.002 0.000 0.245 315 R C 0.992 177.267 176.300 -0.042 0.000 1.154 315 R CA 0.383 56.454 56.100 -0.048 0.000 1.179 315 R CB -0.472 29.784 30.300 -0.074 0.000 1.189 315 R HN 0.559 nan 8.270 nan 0.000 0.526 316 G N 1.104 109.892 108.800 -0.019 0.000 2.296 316 G HA2 -0.286 3.676 3.960 0.002 0.000 0.282 316 G HA3 -0.286 3.676 3.960 0.002 0.000 0.282 316 G C 0.349 175.246 174.900 -0.005 0.000 1.014 316 G CA 0.224 45.326 45.100 0.003 0.000 0.812 316 G HN 0.241 nan 8.290 nan 0.000 0.508 317 V N 0.659 120.537 119.914 -0.060 0.000 2.484 317 V HA 0.016 4.138 4.120 0.002 0.000 0.276 317 V C 1.320 177.444 176.094 0.050 0.000 0.976 317 V CA 0.778 63.030 62.300 -0.081 0.000 1.141 317 V CB -0.138 31.495 31.823 -0.316 0.000 0.975 317 V HN 0.483 nan 8.190 nan 0.000 0.466 318 K N 3.729 124.172 120.400 0.071 0.000 2.355 318 K HA 0.396 4.717 4.320 0.002 0.000 0.270 318 K C 1.207 177.922 176.600 0.191 0.000 1.003 318 K CA 0.617 56.981 56.287 0.127 0.000 0.957 318 K CB 0.389 32.943 32.500 0.091 0.000 0.939 318 K HN 0.988 nan 8.250 nan 0.000 0.482 319 G N 2.170 111.121 108.800 0.253 0.000 2.295 319 G HA2 -0.274 3.687 3.960 0.002 0.000 0.287 319 G HA3 -0.274 3.687 3.960 0.002 0.000 0.287 319 G C -0.646 174.487 174.900 0.388 0.000 1.055 319 G CA -0.161 45.114 45.100 0.292 0.000 0.922 319 G HN 0.471 nan 8.290 nan 0.000 0.503 320 F N 1.425 121.492 119.950 0.194 0.000 2.443 320 F HA 0.629 5.157 4.527 0.002 0.000 0.369 320 F C 0.048 175.781 175.800 -0.112 0.000 1.090 320 F CA -1.723 56.315 58.000 0.063 0.000 1.129 320 F CB 0.888 39.886 39.000 -0.003 0.000 1.367 320 F HN 0.167 nan 8.300 nan 0.000 0.465 321 H N 3.993 122.888 119.070 -0.293 0.000 2.439 321 H HA 0.345 4.902 4.556 0.002 0.000 0.228 321 H C -2.450 172.645 175.328 -0.388 0.000 1.423 321 H CA -1.848 54.023 56.048 -0.294 0.000 1.386 321 H CB 0.033 29.730 29.762 -0.108 0.000 1.641 321 H HN 0.363 nan 8.280 nan 0.000 0.508 322 P HA 0.140 nan 4.420 nan 0.000 0.265 322 P C -0.206 176.739 177.300 -0.592 0.000 1.193 322 P CA -0.156 62.606 63.100 -0.562 0.000 0.765 322 P CB 0.836 32.169 31.700 -0.611 0.000 0.823 323 A N 3.698 126.242 122.820 -0.460 0.000 2.404 323 A HA 0.232 4.554 4.320 0.002 0.000 0.273 323 A C -0.168 177.240 177.584 -0.293 0.000 1.144 323 A CA -0.229 51.624 52.037 -0.308 0.000 0.806 323 A CB -0.293 18.617 19.000 -0.151 0.000 1.080 323 A HN 0.518 nan 8.150 nan 0.000 0.509 324 H N 2.591 121.708 119.070 0.080 0.000 2.488 324 H HA 0.590 5.147 4.556 0.002 0.000 0.322 324 H C -0.375 175.094 175.328 0.235 0.000 1.078 324 H CA -0.005 56.196 56.048 0.256 0.000 1.260 324 H CB 1.234 31.185 29.762 0.314 0.000 1.425 324 H HN 0.683 nan 8.280 nan 0.000 0.471 325 M N 3.126 122.972 119.600 0.411 0.000 2.470 325 M HA 0.384 4.866 4.480 0.002 0.000 0.285 325 M C -0.568 175.892 176.300 0.266 0.000 1.213 325 M CA -0.515 54.944 55.300 0.266 0.000 0.901 325 M CB 2.890 35.603 32.600 0.189 0.000 1.718 325 M HN 0.295 nan 8.290 nan 0.000 0.469 326 I N 1.923 122.579 120.570 0.142 0.000 2.365 326 I HA 0.304 4.475 4.170 0.002 0.000 0.291 326 I C -0.373 175.694 176.117 -0.084 0.000 1.004 326 I CA -0.283 61.083 61.300 0.110 0.000 1.311 326 I CB 1.177 39.226 38.000 0.081 0.000 1.401 326 I HN 0.660 nan 8.210 nan 0.000 0.491 327 N N 5.855 124.507 118.700 -0.080 0.000 2.648 327 N HA 0.330 5.072 4.740 0.002 0.000 0.261 327 N C -1.384 174.116 175.510 -0.017 0.000 1.138 327 N CA -0.406 52.571 53.050 -0.121 0.000 0.804 327 N CB 0.860 39.145 38.487 -0.336 0.000 1.237 327 N HN 0.549 nan 8.380 nan 0.000 0.532 328 Q N 0.162 119.939 119.800 -0.039 0.000 2.528 328 Q HA 0.601 4.942 4.340 0.002 0.000 0.289 328 Q C -1.305 174.534 176.000 -0.268 0.000 1.091 328 Q CA -1.102 54.621 55.803 -0.133 0.000 0.797 328 Q CB 2.216 30.862 28.738 -0.152 0.000 1.466 328 Q HN 0.336 nan 8.270 nan 0.000 0.436 329 S N -0.193 115.285 115.700 -0.370 0.000 2.561 329 S HA 0.457 4.928 4.470 0.002 0.000 0.303 329 S C -1.822 172.504 174.600 -0.457 0.000 1.110 329 S CA -0.562 57.461 58.200 -0.296 0.000 1.034 329 S CB 0.368 63.533 63.200 -0.057 0.000 1.010 329 S HN 0.575 nan 8.310 nan 0.000 0.482 330 H N 3.933 123.046 119.070 0.072 0.000 2.691 330 H HA 0.423 4.981 4.556 0.003 0.000 0.281 330 H C 0.457 175.834 175.328 0.082 0.000 1.121 330 H CA -0.787 55.299 56.048 0.063 0.000 1.254 330 H CB 0.679 30.464 29.762 0.039 0.000 1.390 330 H HN 0.480 nan 8.280 nan 0.000 0.491 331 N N 1.812 120.600 118.700 0.146 0.000 2.405 331 N HA -0.043 4.699 4.740 0.002 0.000 0.175 331 N C 0.940 176.545 175.510 0.159 0.000 1.051 331 N CA 0.646 53.791 53.050 0.158 0.000 0.899 331 N CB 0.952 39.530 38.487 0.153 0.000 1.000 331 N HN 0.483 nan 8.380 nan 0.000 0.451 332 V N -2.363 117.628 119.914 0.128 0.000 3.111 332 V HA 0.446 4.567 4.120 0.002 0.000 0.343 332 V C 0.005 176.146 176.094 0.079 0.000 1.417 332 V CA -0.298 62.054 62.300 0.087 0.000 1.142 332 V CB -0.191 31.664 31.823 0.054 0.000 1.114 332 V HN 0.143 nan 8.190 nan 0.000 0.520 333 T N -3.734 110.881 114.554 0.102 0.000 2.841 333 T HA 0.476 4.828 4.350 0.002 0.000 0.296 333 T C -1.225 173.517 174.700 0.070 0.000 1.166 333 T CA -0.321 61.825 62.100 0.076 0.000 1.007 333 T CB 2.173 71.081 68.868 0.067 0.000 1.253 333 T HN 0.166 nan 8.240 nan 0.000 0.511 334 D N 1.365 121.789 120.400 0.041 0.000 2.339 334 D HA 0.245 4.886 4.640 0.002 0.000 0.256 334 D C -1.511 174.743 176.300 -0.076 0.000 1.214 334 D CA -1.929 52.092 54.000 0.036 0.000 0.877 334 D CB 1.379 42.231 40.800 0.088 0.000 1.111 334 D HN 0.111 nan 8.370 nan 0.000 0.478 335 P HA -0.180 nan 4.420 nan 0.000 0.217 335 P C 1.654 178.711 177.300 -0.405 0.000 1.158 335 P CA 1.186 64.120 63.100 -0.277 0.000 0.887 335 P CB 0.214 31.883 31.700 -0.052 0.000 0.792 336 I N -0.651 119.753 120.570 -0.277 0.000 2.226 336 I HA -0.242 3.929 4.170 0.002 0.000 0.245 336 I C 2.265 178.086 176.117 -0.493 0.000 1.100 336 I CA 1.562 62.630 61.300 -0.386 0.000 1.374 336 I CB -0.711 37.022 38.000 -0.445 0.000 1.057 336 I HN 0.048 nan 8.210 nan 0.000 0.413 337 E N 0.461 120.371 120.200 -0.484 0.000 2.072 337 E HA -0.160 4.192 4.350 0.002 0.000 0.191 337 E C 2.365 178.818 176.600 -0.245 0.000 0.985 337 E CA 1.417 57.599 56.400 -0.364 0.000 0.801 337 E CB -0.117 29.463 29.700 -0.200 0.000 0.750 337 E HN 0.341 nan 8.360 nan 0.000 0.452 338 S N 1.041 116.584 115.700 -0.261 0.000 2.368 338 S HA -0.090 4.382 4.470 0.002 0.000 0.225 338 S C 2.036 176.515 174.600 -0.202 0.000 1.030 338 S CA 0.753 58.832 58.200 -0.203 0.000 0.999 338 S CB -0.143 62.930 63.200 -0.210 0.000 0.844 338 S HN 0.168 nan 8.310 nan 0.000 0.459 339 L N 0.800 121.824 121.223 -0.331 0.000 2.131 339 L HA -0.075 4.267 4.340 0.002 0.000 0.210 339 L C 2.112 178.903 176.870 -0.132 0.000 1.092 339 L CA 0.912 55.639 54.840 -0.188 0.000 0.759 339 L CB -0.466 41.464 42.059 -0.215 0.000 0.903 339 L HN 0.317 nan 8.230 nan 0.000 0.435 340 I N -0.078 120.387 120.570 -0.174 0.000 2.142 340 I HA -0.294 3.878 4.170 0.002 0.000 0.240 340 I C 2.058 178.123 176.117 -0.087 0.000 1.078 340 I CA 1.273 62.492 61.300 -0.134 0.000 1.343 340 I CB -0.303 37.592 38.000 -0.175 0.000 1.046 340 I HN 0.323 nan 8.210 nan 0.000 0.405 341 N N 0.323 118.973 118.700 -0.083 0.000 2.381 341 N HA -0.092 4.649 4.740 0.002 0.000 0.182 341 N C 1.931 177.419 175.510 -0.036 0.000 1.025 341 N CA 0.944 53.963 53.050 -0.052 0.000 0.888 341 N CB -0.148 38.315 38.487 -0.040 0.000 0.965 341 N HN 0.191 nan 8.380 nan 0.000 0.438 342 S N 0.450 116.134 115.700 -0.026 0.000 2.371 342 S HA 0.024 4.496 4.470 0.002 0.000 0.224 342 S C 2.058 176.642 174.600 -0.026 0.000 1.029 342 S CA 0.905 59.105 58.200 -0.000 0.000 0.978 342 S CB -0.209 63.020 63.200 0.048 0.000 0.833 342 S HN 0.472 nan 8.310 nan 0.000 0.466 343 A N 2.246 125.050 122.820 -0.026 0.000 1.933 343 A HA -0.149 4.172 4.320 0.002 0.000 0.218 343 A C 1.846 179.400 177.584 -0.051 0.000 1.175 343 A CA 1.572 53.596 52.037 -0.021 0.000 0.628 343 A CB -0.824 18.174 19.000 -0.002 0.000 0.814 343 A HN 0.611 nan 8.150 nan 0.000 0.444 344 N N -0.562 118.106 118.700 -0.053 0.000 2.084 344 N HA -0.155 4.587 4.740 0.002 0.000 0.190 344 N C 1.620 177.069 175.510 -0.101 0.000 1.030 344 N CA 1.172 54.183 53.050 -0.065 0.000 0.849 344 N CB -0.144 38.312 38.487 -0.051 0.000 1.012 344 N HN 0.363 nan 8.380 nan 0.000 0.423 345 E N 1.087 121.233 120.200 -0.090 0.000 2.110 345 E HA -0.126 4.226 4.350 0.002 0.000 0.193 345 E C 2.036 178.522 176.600 -0.189 0.000 0.988 345 E CA 0.687 57.027 56.400 -0.101 0.000 0.804 345 E CB -0.168 29.504 29.700 -0.048 0.000 0.745 345 E HN 0.485 nan 8.360 nan 0.000 0.458 346 I N 0.387 120.811 120.570 -0.244 0.000 2.252 346 I HA -0.239 3.932 4.170 0.002 0.000 0.245 346 I C 2.554 178.257 176.117 -0.691 0.000 1.102 346 I CA 0.969 61.998 61.300 -0.452 0.000 1.385 346 I CB -0.192 37.565 38.000 -0.404 0.000 1.064 346 I HN -0.024 nan 8.210 nan 0.000 0.414 347 R N 0.183 120.413 120.500 -0.451 0.000 2.148 347 R HA -0.123 4.219 4.340 0.002 0.000 0.227 347 R C 2.417 178.491 176.300 -0.376 0.000 1.103 347 R CA 0.837 56.666 56.100 -0.453 0.000 0.983 347 R CB -0.239 29.950 30.300 -0.184 0.000 0.874 347 R HN 0.323 nan 8.270 nan 0.000 0.451 348 R N 0.566 120.892 120.500 -0.289 0.000 2.066 348 R HA -0.099 4.243 4.340 0.002 0.000 0.232 348 R C 2.111 178.279 176.300 -0.220 0.000 1.131 348 R CA 1.536 57.512 56.100 -0.206 0.000 0.955 348 R CB -0.199 30.018 30.300 -0.137 0.000 0.851 348 R HN 0.176 nan 8.270 nan 0.000 0.432 349 A N 0.112 122.763 122.820 -0.282 0.000 1.902 349 A HA -0.224 4.098 4.320 0.002 0.000 0.217 349 A C 2.015 179.355 177.584 -0.406 0.000 1.181 349 A CA 1.370 53.299 52.037 -0.179 0.000 0.623 349 A CB -0.888 18.021 19.000 -0.151 0.000 0.818 349 A HN 0.623 nan 8.150 nan 0.000 0.443 350 Y N 0.762 120.369 120.300 -1.155 0.000 2.145 350 Y HA -0.093 4.458 4.550 0.002 0.000 0.286 350 Y C 2.628 178.244 175.900 -0.473 0.000 1.145 350 Y CA 1.221 58.653 58.100 -1.114 0.000 1.148 350 Y CB -0.755 36.720 38.460 -1.641 0.000 0.981 350 Y HN 0.295 nan 8.280 nan 0.000 0.507 351 A N 0.266 122.779 122.820 -0.512 0.000 1.908 351 A HA -0.259 4.062 4.320 0.002 0.000 0.218 351 A C 2.122 179.555 177.584 -0.253 0.000 1.181 351 A CA 2.029 53.821 52.037 -0.409 0.000 0.627 351 A CB -0.784 18.076 19.000 -0.234 0.000 0.818 351 A HN 0.691 nan 8.150 nan 0.000 0.445 352 Q N -0.741 118.993 119.800 -0.110 0.000 2.119 352 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 352 Q C 2.376 178.520 176.000 0.239 0.000 0.972 352 Q CA 1.228 57.071 55.803 0.068 0.000 0.847 352 Q CB -0.385 28.435 28.738 0.137 0.000 0.903 352 Q HN 0.684 nan 8.270 nan 0.000 0.433 353 A N 0.886 123.803 122.820 0.162 0.000 1.972 353 A HA -0.143 4.179 4.320 0.002 0.000 0.219 353 A C 1.993 179.542 177.584 -0.059 0.000 1.169 353 A CA 1.010 53.062 52.037 0.025 0.000 0.635 353 A CB -0.568 18.358 19.000 -0.124 0.000 0.810 353 A HN 0.300 nan 8.150 nan 0.000 0.446 354 L N -0.687 120.415 121.223 -0.202 0.000 2.275 354 L HA -0.076 4.265 4.340 0.002 0.000 0.215 354 L C 2.021 178.833 176.870 -0.098 0.000 1.119 354 L CA 0.527 55.242 54.840 -0.209 0.000 0.790 354 L CB -0.338 41.502 42.059 -0.366 0.000 0.919 354 L HN 0.383 nan 8.230 nan 0.000 0.443 355 L N -0.886 120.307 121.223 -0.050 0.000 2.492 355 L HA 0.026 4.367 4.340 0.002 0.000 0.223 355 L C 0.803 177.688 176.870 0.025 0.000 1.132 355 L CA -0.250 54.578 54.840 -0.020 0.000 0.850 355 L CB -0.143 41.902 42.059 -0.024 0.000 0.966 355 L HN -0.047 nan 8.230 nan 0.000 0.454 356 V N 1.288 121.242 119.914 0.066 0.000 2.599 356 V HA -0.120 4.002 4.120 0.002 0.000 0.300 356 V C 0.478 176.600 176.094 0.047 0.000 1.034 356 V CA 0.135 62.490 62.300 0.091 0.000 1.115 356 V CB 0.584 32.474 31.823 0.111 0.000 0.934 356 V HN 0.147 nan 8.190 nan 0.000 0.485 357 D N 5.524 125.956 120.400 0.054 0.000 2.435 357 D HA 0.083 4.724 4.640 0.002 0.000 0.230 357 D C 1.371 177.689 176.300 0.030 0.000 1.215 357 D CA -0.303 53.717 54.000 0.033 0.000 0.947 357 D CB 0.499 41.323 40.800 0.040 0.000 1.048 357 D HN 0.353 nan 8.370 nan 0.000 0.512 358 R N 2.843 123.350 120.500 0.012 0.000 2.105 358 R HA -0.143 4.199 4.340 0.002 0.000 0.239 358 R C 1.787 178.079 176.300 -0.013 0.000 1.135 358 R CA 1.249 57.350 56.100 0.003 0.000 0.967 358 R CB -0.859 29.437 30.300 -0.007 0.000 0.861 358 R HN 0.481 nan 8.270 nan 0.000 0.442 359 A N 1.294 124.099 122.820 -0.025 0.000 1.877 359 A HA -0.046 4.276 4.320 0.002 0.000 0.216 359 A C 2.443 179.974 177.584 -0.089 0.000 1.186 359 A CA 1.839 53.845 52.037 -0.050 0.000 0.620 359 A CB -0.636 18.335 19.000 -0.048 0.000 0.822 359 A HN 0.344 nan 8.150 nan 0.000 0.443 360 A N -0.545 122.226 122.820 -0.083 0.000 1.902 360 A HA -0.040 4.281 4.320 0.002 0.000 0.217 360 A C 2.143 179.640 177.584 -0.144 0.000 1.181 360 A CA 1.770 53.705 52.037 -0.170 0.000 0.623 360 A CB -0.677 18.308 19.000 -0.025 0.000 0.818 360 A HN 0.676 nan 8.150 nan 0.000 0.443 361 L N -0.015 121.229 121.223 0.035 0.000 2.012 361 L HA -0.136 4.206 4.340 0.002 0.000 0.210 361 L C 2.625 179.525 176.870 0.049 0.000 1.073 361 L CA 2.675 57.584 54.840 0.115 0.000 0.748 361 L CB -0.892 41.220 42.059 0.089 0.000 0.891 361 L HN 0.367 nan 8.230 nan 0.000 0.431 362 S N -0.676 115.017 115.700 -0.012 0.000 2.370 362 S HA -0.149 4.323 4.470 0.002 0.000 0.226 362 S C 2.062 176.632 174.600 -0.050 0.000 1.033 362 S CA 1.341 59.526 58.200 -0.025 0.000 1.011 362 S CB -0.906 62.272 63.200 -0.037 0.000 0.852 362 S HN 0.673 nan 8.310 nan 0.000 0.457 363 G N -0.521 108.199 108.800 -0.135 0.000 2.418 363 G HA2 -0.162 3.800 3.960 0.002 0.000 0.217 363 G HA3 -0.162 3.800 3.960 0.002 0.000 0.217 363 G C 1.133 175.951 174.900 -0.137 0.000 1.158 363 G CA 0.932 45.915 45.100 -0.194 0.000 0.771 363 G HN 0.598 nan 8.290 nan 0.000 0.545 364 Y N 0.943 121.244 120.300 0.002 0.000 2.352 364 Y HA -0.007 4.544 4.550 0.002 0.000 0.292 364 Y C 3.059 178.961 175.900 0.003 0.000 1.136 364 Y CA 0.952 59.055 58.100 0.004 0.000 1.227 364 Y CB -0.357 38.108 38.460 0.008 0.000 0.991 364 Y HN 0.302 nan 8.280 nan 0.000 0.545 365 Q N -0.257 119.623 119.800 0.134 0.000 2.049 365 Q HA -0.145 4.197 4.340 0.002 0.000 0.198 365 Q C 1.988 178.017 176.000 0.048 0.000 0.971 365 Q CA 1.176 57.025 55.803 0.076 0.000 0.833 365 Q CB -0.053 28.712 28.738 0.046 0.000 0.896 365 Q HN 0.363 nan 8.270 nan 0.000 0.434 366 E N 1.300 121.517 120.200 0.028 0.000 2.110 366 E HA -0.171 4.180 4.350 0.002 0.000 0.193 366 E C 1.140 177.755 176.600 0.024 0.000 0.988 366 E CA 1.434 57.842 56.400 0.014 0.000 0.804 366 E CB -0.189 29.508 29.700 -0.006 0.000 0.745 366 E HN 0.563 nan 8.360 nan 0.000 0.458 367 D N -0.967 119.458 120.400 0.042 0.000 2.325 367 D HA -0.010 4.631 4.640 0.002 0.000 0.225 367 D C -0.422 175.914 176.300 0.061 0.000 1.096 367 D CA -0.200 53.830 54.000 0.050 0.000 0.844 367 D CB -0.752 40.084 40.800 0.061 0.000 0.925 367 D HN -0.009 nan 8.370 nan 0.000 0.513 368 N N 0.121 118.856 118.700 0.060 0.000 2.727 368 N HA -0.197 4.544 4.740 0.002 0.000 0.249 368 N C -1.051 174.491 175.510 0.053 0.000 1.048 368 N CA 0.800 53.879 53.050 0.049 0.000 0.714 368 N CB -0.877 37.629 38.487 0.031 0.000 0.959 368 N HN 0.263 nan 8.380 nan 0.000 0.544 369 D N -0.038 120.414 120.400 0.087 0.000 2.564 369 D HA 0.453 5.094 4.640 0.002 0.000 0.226 369 D C 1.117 177.414 176.300 -0.005 0.000 1.149 369 D CA 0.300 54.331 54.000 0.051 0.000 0.994 369 D CB 0.108 40.985 40.800 0.127 0.000 1.029 369 D HN 0.380 nan 8.370 nan 0.000 0.517 370 A N 3.334 126.150 122.820 -0.006 0.000 1.892 370 A HA -0.204 4.118 4.320 0.002 0.000 0.218 370 A C 2.090 179.644 177.584 -0.051 0.000 1.188 370 A CA 1.140 53.169 52.037 -0.014 0.000 0.631 370 A CB -0.575 18.422 19.000 -0.005 0.000 0.822 370 A HN 0.593 nan 8.150 nan 0.000 0.447 371 L N -1.394 119.785 121.223 -0.074 0.000 2.012 371 L HA -0.193 4.149 4.340 0.002 0.000 0.210 371 L C 2.464 179.230 176.870 -0.174 0.000 1.073 371 L CA 1.976 56.757 54.840 -0.097 0.000 0.748 371 L CB -0.224 41.782 42.059 -0.088 0.000 0.891 371 L HN 0.294 nan 8.230 nan 0.000 0.431 372 M N -0.724 118.682 119.600 -0.323 0.000 2.319 372 M HA -0.050 4.431 4.480 0.002 0.000 0.265 372 M C 2.384 178.370 176.300 -0.523 0.000 1.068 372 M CA 1.452 56.377 55.300 -0.625 0.000 1.118 372 M CB -1.475 30.315 32.600 -1.351 0.000 1.395 372 M HN 0.474 nan 8.290 nan 0.000 0.435 373 A N -0.691 121.974 122.820 -0.259 0.000 1.873 373 A HA -0.151 4.170 4.320 0.002 0.000 0.215 373 A C 2.389 179.987 177.584 0.023 0.000 1.186 373 A CA 2.334 54.374 52.037 0.005 0.000 0.616 373 A CB -1.143 17.898 19.000 0.068 0.000 0.823 373 A HN 0.417 nan 8.150 nan 0.000 0.442 374 T N -0.989 113.565 114.554 -0.001 0.000 2.821 374 T HA -0.116 4.235 4.350 0.002 0.000 0.267 374 T C 1.913 176.638 174.700 0.042 0.000 1.046 374 T CA 1.796 63.924 62.100 0.046 0.000 1.139 374 T CB -0.211 68.678 68.868 0.035 0.000 0.871 374 T HN 0.605 nan 8.240 nan 0.000 0.454 375 E N 0.409 120.593 120.200 -0.027 0.000 2.204 375 E HA -0.062 4.290 4.350 0.002 0.000 0.194 375 E C 2.105 178.712 176.600 0.011 0.000 0.989 375 E CA 1.423 57.805 56.400 -0.031 0.000 0.824 375 E CB -0.585 29.064 29.700 -0.085 0.000 0.756 375 E HN 0.379 nan 8.360 nan 0.000 0.477 376 T N 0.746 115.320 114.554 0.033 0.000 2.821 376 T HA -0.054 4.297 4.350 0.002 0.000 0.267 376 T C 1.696 176.480 174.700 0.139 0.000 1.046 376 T CA 1.185 63.348 62.100 0.106 0.000 1.139 376 T CB -0.140 68.841 68.868 0.188 0.000 0.871 376 T HN 0.146 nan 8.240 nan 0.000 0.454 377 L N 0.317 121.646 121.223 0.177 0.000 2.072 377 L HA -0.026 4.315 4.340 0.002 0.000 0.205 377 L C 2.744 179.754 176.870 0.234 0.000 1.079 377 L CA 0.942 55.966 54.840 0.306 0.000 0.752 377 L CB -0.405 41.886 42.059 0.388 0.000 0.906 377 L HN 0.056 nan 8.230 nan 0.000 0.436 378 K N 0.530 121.014 120.400 0.140 0.000 2.147 378 K HA -0.134 4.188 4.320 0.002 0.000 0.205 378 K C 2.121 178.719 176.600 -0.004 0.000 1.049 378 K CA 1.197 57.510 56.287 0.043 0.000 0.936 378 K CB -0.289 32.202 32.500 -0.016 0.000 0.722 378 K HN 0.312 nan 8.250 nan 0.000 0.446 379 R N 0.148 120.655 120.500 0.012 0.000 2.120 379 R HA -0.078 4.263 4.340 0.002 0.000 0.234 379 R C 2.239 178.522 176.300 -0.029 0.000 1.123 379 R CA 1.252 57.343 56.100 -0.014 0.000 0.975 379 R CB -0.222 30.083 30.300 0.008 0.000 0.866 379 R HN 0.163 nan 8.270 nan 0.000 0.446 380 A N 0.062 122.889 122.820 0.011 0.000 1.878 380 A HA -0.154 4.167 4.320 0.002 0.000 0.213 380 A C 1.907 179.417 177.584 -0.123 0.000 1.192 380 A CA 0.716 52.758 52.037 0.008 0.000 0.619 380 A CB -0.638 18.462 19.000 0.168 0.000 0.837 380 A HN 0.388 nan 8.150 nan 0.000 0.446 381 Y N 0.909 120.935 120.300 -0.457 0.000 2.224 381 Y HA -0.145 4.407 4.550 0.002 0.000 0.289 381 Y C 2.332 178.014 175.900 -0.362 0.000 1.146 381 Y CA 1.792 59.476 58.100 -0.695 0.000 1.182 381 Y CB -0.210 37.667 38.460 -0.971 0.000 0.983 381 Y HN 0.226 nan 8.280 nan 0.000 0.524 382 R N -0.349 119.934 120.500 -0.360 0.000 2.235 382 R HA -0.017 4.325 4.340 0.002 0.000 0.213 382 R C 0.383 176.498 176.300 -0.308 0.000 1.059 382 R CA 0.930 56.813 56.100 -0.361 0.000 0.997 382 R CB -0.538 29.644 30.300 -0.197 0.000 0.884 382 R HN 0.165 nan 8.270 nan 0.000 0.462 383 T N 1.637 116.038 114.554 -0.256 0.000 2.853 383 T HA -0.032 4.320 4.350 0.002 0.000 0.298 383 T C -0.158 174.411 174.700 -0.218 0.000 0.978 383 T CA -0.086 61.896 62.100 -0.197 0.000 1.152 383 T CB 0.921 69.700 68.868 -0.148 0.000 0.914 383 T HN -0.003 nan 8.240 nan 0.000 0.539 384 D N 3.288 123.579 120.400 -0.180 0.000 2.374 384 D HA 0.105 4.747 4.640 0.002 0.000 0.240 384 D C 1.085 177.305 176.300 -0.133 0.000 1.229 384 D CA -0.719 53.184 54.000 -0.162 0.000 0.895 384 D CB 0.428 41.148 40.800 -0.132 0.000 1.046 384 D HN 0.340 nan 8.370 nan 0.000 0.498 385 V N 1.671 121.505 119.914 -0.133 0.000 3.633 385 V HA 0.135 4.256 4.120 0.002 0.000 0.283 385 V C 1.675 177.726 176.094 -0.072 0.000 1.305 385 V CA 0.082 62.317 62.300 -0.108 0.000 1.153 385 V CB 0.002 31.754 31.823 -0.119 0.000 0.950 385 V HN 0.301 nan 8.190 nan 0.000 0.432 386 E N 2.604 122.763 120.200 -0.069 0.000 2.097 386 E HA -0.124 4.228 4.350 0.002 0.000 0.196 386 E C -0.167 176.432 176.600 -0.001 0.000 1.000 386 E CA 2.389 58.764 56.400 -0.042 0.000 0.804 386 E CB -1.450 28.223 29.700 -0.045 0.000 0.740 386 E HN 0.510 nan 8.360 nan 0.000 0.454 387 P HA -0.108 nan 4.420 nan 0.000 0.216 387 P C 1.207 178.633 177.300 0.209 0.000 1.150 387 P CA 1.313 64.478 63.100 0.108 0.000 0.837 387 P CB -0.030 31.727 31.700 0.096 0.000 0.786 388 I N -1.510 119.142 120.570 0.138 0.000 2.252 388 I HA -0.198 3.973 4.170 0.002 0.000 0.245 388 I C 2.194 178.366 176.117 0.092 0.000 1.102 388 I CA 1.225 62.631 61.300 0.177 0.000 1.385 388 I CB -0.598 37.431 38.000 0.048 0.000 1.064 388 I HN -0.103 nan 8.210 nan 0.000 0.414 389 L N 0.521 121.762 121.223 0.029 0.000 2.056 389 L HA -0.165 4.176 4.340 0.002 0.000 0.207 389 L C 2.861 179.736 176.870 0.009 0.000 1.078 389 L CA 1.328 56.170 54.840 0.003 0.000 0.749 389 L CB -0.839 41.203 42.059 -0.027 0.000 0.901 389 L HN 0.225 nan 8.230 nan 0.000 0.433 390 A N 0.014 122.841 122.820 0.013 0.000 1.898 390 A HA -0.219 4.103 4.320 0.002 0.000 0.216 390 A C 2.209 179.780 177.584 -0.021 0.000 1.181 390 A CA 1.700 53.736 52.037 -0.001 0.000 0.620 390 A CB -0.387 18.614 19.000 0.002 0.000 0.819 390 A HN 0.365 nan 8.150 nan 0.000 0.442 391 E N 0.447 120.630 120.200 -0.029 0.000 2.106 391 E HA -0.032 4.319 4.350 0.002 0.000 0.192 391 E C 1.973 178.524 176.600 -0.082 0.000 0.984 391 E CA 1.500 57.820 56.400 -0.133 0.000 0.806 391 E CB -0.482 29.010 29.700 -0.346 0.000 0.750 391 E HN 0.443 nan 8.360 nan 0.000 0.458 392 A N 0.817 123.627 122.820 -0.017 0.000 1.902 392 A HA -0.187 4.134 4.320 0.002 0.000 0.217 392 A C 2.235 179.824 177.584 0.009 0.000 1.181 392 A CA 1.679 53.720 52.037 0.006 0.000 0.623 392 A CB -0.458 18.561 19.000 0.031 0.000 0.818 392 A HN 0.210 nan 8.150 nan 0.000 0.443 393 R N -1.137 119.366 120.500 0.005 0.000 2.066 393 R HA -0.083 4.259 4.340 0.002 0.000 0.232 393 R C 2.551 178.849 176.300 -0.004 0.000 1.131 393 R CA 1.388 57.494 56.100 0.010 0.000 0.955 393 R CB -0.340 29.963 30.300 0.005 0.000 0.851 393 R HN 0.547 nan 8.270 nan 0.000 0.432 394 R N 1.228 121.712 120.500 -0.026 0.000 2.091 394 R HA -0.120 4.222 4.340 0.002 0.000 0.238 394 R C 2.001 178.278 176.300 -0.037 0.000 1.136 394 R CA 1.545 57.622 56.100 -0.039 0.000 0.959 394 R CB 0.003 30.265 30.300 -0.063 0.000 0.856 394 R HN 0.171 nan 8.270 nan 0.000 0.437 395 R N -0.586 119.889 120.500 -0.041 0.000 2.280 395 R HA -0.021 4.321 4.340 0.002 0.000 0.207 395 R C 1.265 177.565 176.300 -0.001 0.000 1.043 395 R CA 1.443 57.524 56.100 -0.031 0.000 1.006 395 R CB 0.158 30.433 30.300 -0.041 0.000 0.885 395 R HN 0.343 nan 8.270 nan 0.000 0.467 396 T N -3.678 110.884 114.554 0.014 0.000 3.129 396 T HA 0.306 4.658 4.350 0.002 0.000 0.267 396 T C 1.088 175.810 174.700 0.036 0.000 1.018 396 T CA 0.210 62.332 62.100 0.038 0.000 0.903 396 T CB 1.165 70.074 68.868 0.068 0.000 1.067 396 T HN 0.302 nan 8.240 nan 0.000 0.549 397 G N 0.073 108.883 108.800 0.016 0.000 2.141 397 G HA2 -0.009 3.953 3.960 0.002 0.000 0.231 397 G HA3 -0.009 3.953 3.960 0.002 0.000 0.231 397 G C 0.407 175.315 174.900 0.012 0.000 0.984 397 G CA -0.285 44.822 45.100 0.012 0.000 0.660 397 G HN 0.998 nan 8.290 nan 0.000 0.525 398 G N -0.619 108.188 108.800 0.011 0.000 2.671 398 G HA2 0.868 4.830 3.960 0.002 0.000 0.275 398 G HA3 0.868 4.830 3.960 0.002 0.000 0.275 398 G C 0.114 175.011 174.900 -0.004 0.000 1.368 398 G CA 0.138 45.244 45.100 0.010 0.000 1.044 398 G HN 1.519 nan 8.290 nan 0.000 0.543 399 A N -1.253 121.566 122.820 -0.002 0.000 2.317 399 A HA 0.576 4.897 4.320 0.002 0.000 0.327 399 A C 1.128 178.707 177.584 -0.008 0.000 1.178 399 A CA -0.498 51.535 52.037 -0.006 0.000 0.817 399 A CB 1.659 20.661 19.000 0.003 0.000 1.189 399 A HN 0.674 nan 8.150 nan 0.000 0.489 400 V N 1.233 121.140 119.914 -0.013 0.000 2.287 400 V HA -0.117 4.005 4.120 0.002 0.000 0.248 400 V C 0.834 176.923 176.094 -0.009 0.000 1.053 400 V CA 2.427 64.719 62.300 -0.014 0.000 1.027 400 V CB -0.301 31.511 31.823 -0.018 0.000 0.646 400 V HN 0.886 nan 8.190 nan 0.000 0.447 401 D N -1.392 119.006 120.400 -0.004 0.000 2.438 401 D HA 0.244 4.885 4.640 0.002 0.000 0.257 401 D C -1.931 174.375 176.300 0.009 0.000 1.148 401 D CA -2.109 51.891 54.000 -0.000 0.000 0.902 401 D CB 1.894 42.695 40.800 0.002 0.000 1.062 401 D HN 0.060 nan 8.370 nan 0.000 0.518 402 P HA -0.186 nan 4.420 nan 0.000 0.215 402 P C 1.643 178.965 177.300 0.038 0.000 1.163 402 P CA 0.753 63.858 63.100 0.008 0.000 0.894 402 P CB 0.481 32.169 31.700 -0.019 0.000 0.791 403 V N -0.272 119.657 119.914 0.025 0.000 2.427 403 V HA -0.232 3.889 4.120 0.002 0.000 0.248 403 V C 2.453 178.617 176.094 0.117 0.000 1.051 403 V CA 2.122 64.462 62.300 0.067 0.000 1.048 403 V CB -1.750 30.088 31.823 0.025 0.000 0.666 403 V HN 0.106 nan 8.190 nan 0.000 0.456 404 A N -0.140 122.720 122.820 0.065 0.000 1.902 404 A HA -0.224 4.097 4.320 0.002 0.000 0.217 404 A C 2.404 180.022 177.584 0.056 0.000 1.181 404 A CA 2.530 54.599 52.037 0.052 0.000 0.623 404 A CB -0.932 18.084 19.000 0.026 0.000 0.818 404 A HN 0.501 nan 8.150 nan 0.000 0.443 405 T N -1.631 112.958 114.554 0.059 0.000 2.777 405 T HA -0.139 4.213 4.350 0.002 0.000 0.266 405 T C 1.783 176.528 174.700 0.075 0.000 1.040 405 T CA 1.528 63.657 62.100 0.049 0.000 1.141 405 T CB -0.430 68.461 68.868 0.038 0.000 0.868 405 T HN 0.568 nan 8.240 nan 0.000 0.444 406 Y N 2.388 122.681 120.300 -0.012 0.000 2.128 406 Y HA -0.177 4.375 4.550 0.002 0.000 0.284 406 Y C 2.446 178.363 175.900 0.029 0.000 1.154 406 Y CA 1.383 59.479 58.100 -0.006 0.000 1.149 406 Y CB -0.193 38.252 38.460 -0.024 0.000 0.976 406 Y HN 0.013 nan 8.280 nan 0.000 0.505 407 R N -0.175 120.337 120.500 0.021 0.000 2.092 407 R HA -0.073 4.268 4.340 0.002 0.000 0.231 407 R C 2.470 178.725 176.300 -0.076 0.000 1.119 407 R CA 0.972 57.034 56.100 -0.063 0.000 0.970 407 R CB -0.573 29.754 30.300 0.046 0.000 0.864 407 R HN 0.437 nan 8.270 nan 0.000 0.440 408 A N 1.118 123.917 122.820 -0.034 0.000 2.015 408 A HA -0.151 4.170 4.320 0.002 0.000 0.219 408 A C 2.181 179.740 177.584 -0.042 0.000 1.163 408 A CA 1.718 53.737 52.037 -0.028 0.000 0.646 408 A CB -0.374 18.620 19.000 -0.010 0.000 0.806 408 A HN 0.414 nan 8.150 nan 0.000 0.448 409 S N -1.533 114.131 115.700 -0.061 0.000 2.461 409 S HA 0.294 4.766 4.470 0.002 0.000 0.228 409 S C 1.558 176.124 174.600 -0.056 0.000 1.005 409 S CA 1.216 59.390 58.200 -0.043 0.000 0.942 409 S CB -0.602 62.587 63.200 -0.018 0.000 0.776 409 S HN 1.937 nan 8.310 nan 0.000 0.514 410 G N 0.383 109.112 108.800 -0.118 0.000 2.160 410 G HA2 -0.384 3.577 3.960 0.002 0.000 0.251 410 G HA3 -0.384 3.577 3.960 0.002 0.000 0.251 410 G C 0.222 175.056 174.900 -0.110 0.000 1.008 410 G CA 0.480 45.514 45.100 -0.111 0.000 0.724 410 G HN 0.612 nan 8.290 nan 0.000 0.514 411 Y N 0.887 121.012 120.300 -0.291 0.000 2.114 411 Y HA -0.228 4.323 4.550 0.002 0.000 0.282 411 Y C 2.817 178.637 175.900 -0.133 0.000 1.165 411 Y CA 2.908 60.886 58.100 -0.204 0.000 1.148 411 Y CB -0.203 38.121 38.460 -0.226 0.000 0.972 411 Y HN 0.344 nan 8.280 nan 0.000 0.504 412 R N 0.933 121.382 120.500 -0.085 0.000 2.083 412 R HA -0.178 4.164 4.340 0.002 0.000 0.237 412 R C 2.272 178.521 176.300 -0.085 0.000 1.137 412 R CA 1.917 58.012 56.100 -0.008 0.000 0.951 412 R CB -1.290 29.060 30.300 0.082 0.000 0.851 412 R HN 0.428 nan 8.270 nan 0.000 0.434 413 A N 0.722 123.489 122.820 -0.089 0.000 1.972 413 A HA -0.167 4.154 4.320 0.002 0.000 0.219 413 A C 2.278 179.800 177.584 -0.102 0.000 1.169 413 A CA 1.612 53.605 52.037 -0.073 0.000 0.635 413 A CB -0.650 18.315 19.000 -0.058 0.000 0.810 413 A HN 0.458 nan 8.150 nan 0.000 0.446 414 R N 0.247 120.652 120.500 -0.159 0.000 2.070 414 R HA -0.127 4.215 4.340 0.002 0.000 0.232 414 R C 2.062 178.240 176.300 -0.204 0.000 1.138 414 R CA 2.373 58.365 56.100 -0.179 0.000 0.936 414 R CB -0.651 29.514 30.300 -0.226 0.000 0.839 414 R HN 0.488 nan 8.270 nan 0.000 0.429 415 V N -1.259 118.463 119.914 -0.321 0.000 2.626 415 V HA 0.016 4.138 4.120 0.002 0.000 0.252 415 V C 2.337 178.365 176.094 -0.109 0.000 1.067 415 V CA 1.532 63.689 62.300 -0.239 0.000 1.081 415 V CB -0.995 30.645 31.823 -0.305 0.000 0.686 415 V HN 0.405 nan 8.190 nan 0.000 0.468 416 A N 0.679 123.446 122.820 -0.089 0.000 1.969 416 A HA 0.181 4.502 4.320 0.002 0.000 0.218 416 A C 2.377 179.941 177.584 -0.032 0.000 1.169 416 A CA 1.930 53.944 52.037 -0.038 0.000 0.635 416 A CB -0.741 18.244 19.000 -0.024 0.000 0.810 416 A HN 0.925 nan 8.150 nan 0.000 0.445 417 A N -0.443 122.348 122.820 -0.047 0.000 2.072 417 A HA 0.057 4.378 4.320 0.002 0.000 0.216 417 A C 1.746 179.312 177.584 -0.030 0.000 1.156 417 A CA 1.096 53.113 52.037 -0.034 0.000 0.701 417 A CB -0.195 18.782 19.000 -0.038 0.000 0.816 417 A HN 0.609 nan 8.150 nan 0.000 0.458 418 E N -0.405 119.771 120.200 -0.040 0.000 2.340 418 E HA 0.054 4.406 4.350 0.002 0.000 0.194 418 E C 0.257 176.850 176.600 -0.011 0.000 0.996 418 E CA 0.073 56.457 56.400 -0.027 0.000 0.869 418 E CB 0.230 29.907 29.700 -0.039 0.000 0.835 418 E HN 0.458 nan 8.360 nan 0.000 0.493 419 R N 1.965 122.460 120.500 -0.009 0.000 2.604 419 R HA 0.311 4.652 4.340 0.002 0.000 0.287 419 R C -2.365 173.942 176.300 0.012 0.000 0.970 419 R CA -2.081 54.024 56.100 0.009 0.000 0.946 419 R CB 0.557 30.867 30.300 0.016 0.000 1.127 419 R HN -0.048 nan 8.270 nan 0.000 0.473 420 P HA 0.013 nan 4.420 nan 0.000 0.269 420 P C -0.744 176.568 177.300 0.020 0.000 1.215 420 P CA -0.190 62.921 63.100 0.018 0.000 0.780 420 P CB 0.619 32.332 31.700 0.021 0.000 0.898 421 A N 2.375 125.207 122.820 0.019 0.000 2.386 421 A HA 0.419 4.740 4.320 0.002 0.000 0.248 421 A C 0.483 178.081 177.584 0.024 0.000 1.082 421 A CA 0.002 52.052 52.037 0.022 0.000 0.789 421 A CB -0.213 18.800 19.000 0.021 0.000 1.025 421 A HN 0.554 nan 8.150 nan 0.000 0.490 422 S N -1.165 114.552 115.700 0.029 0.000 2.704 422 S HA 0.700 5.171 4.470 0.002 0.000 0.305 422 S C -0.301 174.317 174.600 0.029 0.000 1.107 422 S CA -0.160 58.057 58.200 0.028 0.000 0.993 422 S CB 1.654 64.874 63.200 0.033 0.000 1.110 422 S HN 1.508 nan 8.310 nan 0.000 0.534 423 V N -0.973 118.954 119.914 0.022 0.000 2.735 423 V HA 0.969 5.090 4.120 0.002 0.000 0.310 423 V C -0.036 176.063 176.094 0.008 0.000 1.061 423 V CA -1.224 61.089 62.300 0.021 0.000 0.913 423 V CB 0.905 32.736 31.823 0.014 0.000 1.005 423 V HN 1.012 nan 8.190 nan 0.000 0.428 424 A N 2.647 125.476 122.820 0.015 0.000 2.366 424 A HA 0.959 5.281 4.320 0.002 0.000 0.249 424 A C 0.699 178.241 177.584 -0.071 0.000 1.084 424 A CA 0.470 52.485 52.037 -0.036 0.000 0.794 424 A CB 0.510 19.520 19.000 0.017 0.000 1.034 424 A HN 2.350 nan 8.150 nan 0.000 0.491 425 G N -1.079 107.633 108.800 -0.146 0.000 2.561 425 G HA2 0.594 4.556 3.960 0.002 0.000 0.310 425 G HA3 0.594 4.556 3.960 0.002 0.000 0.310 425 G C 0.052 174.865 174.900 -0.144 0.000 1.292 425 G CA 0.040 45.076 45.100 -0.108 0.000 0.811 425 G HN 1.338 nan 8.290 nan 0.000 0.482 426 G N -1.531 107.218 108.800 -0.084 0.000 2.611 426 G HA2 0.482 4.444 3.960 0.002 0.000 0.273 426 G HA3 0.482 4.444 3.960 0.002 0.000 0.273 426 G C 0.964 175.816 174.900 -0.081 0.000 1.305 426 G CA 0.643 45.701 45.100 -0.071 0.000 1.010 426 G HN 1.602 nan 8.290 nan 0.000 0.509 427 G N -2.919 105.841 108.800 -0.066 0.000 2.945 427 G HA2 0.455 4.417 3.960 0.002 0.000 0.225 427 G HA3 0.455 4.417 3.960 0.002 0.000 0.225 427 G C 0.866 175.735 174.900 -0.053 0.000 1.046 427 G CA 0.833 45.898 45.100 -0.060 0.000 0.842 427 G HN 1.980 nan 8.290 nan 0.000 0.543 428 G N 0.383 109.146 108.800 -0.061 0.000 2.485 428 G HA2 -0.222 3.739 3.960 0.002 0.000 0.181 428 G HA3 -0.222 3.739 3.960 0.002 0.000 0.181 428 G C 1.169 176.028 174.900 -0.067 0.000 0.999 428 G CA 0.262 45.336 45.100 -0.043 0.000 0.721 428 G HN 0.393 nan 8.290 nan 0.000 0.486 429 I N 1.520 122.007 120.570 -0.138 0.000 2.361 429 I HA 0.160 4.332 4.170 0.002 0.000 0.251 429 I C 1.307 177.381 176.117 -0.072 0.000 1.133 429 I CA 1.858 63.058 61.300 -0.166 0.000 1.413 429 I CB -0.093 37.709 38.000 -0.330 0.000 1.073 429 I HN 0.480 nan 8.210 nan 0.000 0.424 430 I N 0.000 120.543 120.570 -0.046 0.000 2.984 430 I HA 0.000 4.171 4.170 0.002 0.000 0.288 430 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 430 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494