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 3ito_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMINQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.462 176.600 -0.229 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 3 E CB 0.000 29.733 29.700 0.055 0.000 0.812 4 F N 0.858 120.817 119.950 0.015 0.000 2.499 4 F HA 0.453 4.989 4.527 0.015 0.000 0.333 4 F C 1.197 177.014 175.800 0.029 0.000 1.138 4 F CA -0.980 57.026 58.000 0.010 0.000 0.945 4 F CB 1.644 40.647 39.000 0.005 0.000 1.181 4 F HN 0.354 nan 8.300 nan 0.000 0.435 5 R N 1.615 122.196 120.500 0.136 0.000 2.096 5 R HA 0.058 4.407 4.340 0.016 0.000 0.235 5 R C 0.411 176.808 176.300 0.162 0.000 1.127 5 R CA 0.988 57.174 56.100 0.143 0.000 0.968 5 R CB 0.007 30.319 30.300 0.019 0.000 0.861 5 R HN 0.342 nan 8.270 nan 0.000 0.440 6 I N 1.247 121.891 120.570 0.125 0.000 2.336 6 I HA 0.228 4.408 4.170 0.016 0.000 0.292 6 I C 0.225 176.415 176.117 0.122 0.000 0.991 6 I CA -1.605 59.760 61.300 0.109 0.000 1.227 6 I CB 1.070 39.107 38.000 0.062 0.000 1.366 6 I HN -0.065 nan 8.210 nan 0.000 0.466 7 A N 6.233 129.099 122.820 0.076 0.000 2.566 7 A HA 0.006 4.335 4.320 0.016 0.000 0.245 7 A C 1.298 178.863 177.584 -0.031 0.000 1.056 7 A CA 0.115 52.163 52.037 0.018 0.000 0.757 7 A CB -0.023 18.982 19.000 0.008 0.000 0.979 7 A HN 0.823 nan 8.150 nan 0.000 0.508 8 Q N 1.322 121.041 119.800 -0.135 0.000 2.234 8 Q HA -0.228 4.122 4.340 0.016 0.000 0.206 8 Q C 1.130 177.065 176.000 -0.108 0.000 0.980 8 Q CA 1.624 57.313 55.803 -0.190 0.000 0.869 8 Q CB -0.108 28.389 28.738 -0.401 0.000 0.912 8 Q HN 1.000 nan 8.270 nan 0.000 0.436 9 D N -0.169 120.180 120.400 -0.084 0.000 2.234 9 D HA -0.097 4.553 4.640 0.016 0.000 0.205 9 D C 1.756 178.035 176.300 -0.034 0.000 0.962 9 D CA 0.644 54.610 54.000 -0.056 0.000 0.855 9 D CB -0.348 40.423 40.800 -0.048 0.000 0.951 9 D HN 0.095 nan 8.370 nan 0.000 0.500 10 V N 0.645 120.545 119.914 -0.024 0.000 2.453 10 V HA -0.169 3.961 4.120 0.016 0.000 0.247 10 V C 2.816 178.906 176.094 -0.006 0.000 1.048 10 V CA 1.050 63.344 62.300 -0.010 0.000 1.049 10 V CB -0.200 31.624 31.823 0.001 0.000 0.672 10 V HN 0.111 nan 8.190 nan 0.000 0.457 11 V N 0.511 120.422 119.914 -0.006 0.000 2.295 11 V HA -0.238 3.892 4.120 0.016 0.000 0.246 11 V C 2.734 178.823 176.094 -0.009 0.000 1.049 11 V CA 2.051 64.352 62.300 0.002 0.000 1.024 11 V CB -1.157 30.673 31.823 0.012 0.000 0.648 11 V HN 0.545 nan 8.190 nan 0.000 0.447 12 A N -0.155 122.652 122.820 -0.022 0.000 1.902 12 A HA -0.247 4.082 4.320 0.016 0.000 0.217 12 A C 2.419 179.992 177.584 -0.019 0.000 1.181 12 A CA 2.036 54.059 52.037 -0.024 0.000 0.623 12 A CB -0.566 18.413 19.000 -0.035 0.000 0.818 12 A HN 0.472 nan 8.150 nan 0.000 0.443 13 R N -0.419 120.071 120.500 -0.018 0.000 2.070 13 R HA -0.147 4.203 4.340 0.016 0.000 0.232 13 R C 1.738 178.032 176.300 -0.010 0.000 1.138 13 R CA 1.683 57.775 56.100 -0.014 0.000 0.936 13 R CB -0.247 30.045 30.300 -0.014 0.000 0.839 13 R HN 0.409 nan 8.270 nan 0.000 0.429 14 E N 0.262 120.459 120.200 -0.006 0.000 2.338 14 E HA -0.125 4.235 4.350 0.016 0.000 0.197 14 E C 1.356 177.954 176.600 -0.003 0.000 1.007 14 E CA 0.872 57.271 56.400 -0.002 0.000 0.849 14 E CB -0.255 29.448 29.700 0.005 0.000 0.774 14 E HN 0.524 nan 8.360 nan 0.000 0.506 15 N N 0.426 119.122 118.700 -0.007 0.000 2.251 15 N HA -0.083 4.666 4.740 0.016 0.000 0.181 15 N C 1.190 176.692 175.510 -0.013 0.000 1.019 15 N CA 0.496 53.539 53.050 -0.011 0.000 0.862 15 N CB 0.196 38.675 38.487 -0.013 0.000 0.992 15 N HN 0.024 nan 8.380 nan 0.000 0.429 16 D N 1.056 121.447 120.400 -0.014 0.000 2.144 16 D HA -0.151 4.498 4.640 0.016 0.000 0.199 16 D C 1.791 178.084 176.300 -0.011 0.000 0.984 16 D CA 0.753 54.744 54.000 -0.014 0.000 0.834 16 D CB -0.129 40.662 40.800 -0.015 0.000 0.955 16 D HN 0.202 nan 8.370 nan 0.000 0.465 17 R N 0.711 121.205 120.500 -0.009 0.000 2.120 17 R HA -0.057 4.292 4.340 0.016 0.000 0.234 17 R C 1.422 177.718 176.300 -0.006 0.000 1.123 17 R CA 1.042 57.138 56.100 -0.007 0.000 0.975 17 R CB 0.193 30.490 30.300 -0.006 0.000 0.866 17 R HN 0.116 nan 8.270 nan 0.000 0.446 18 R N -1.333 119.162 120.500 -0.007 0.000 2.437 18 R HA 0.242 4.591 4.340 0.016 0.000 0.257 18 R C 1.743 178.038 176.300 -0.008 0.000 0.927 18 R CA 0.368 56.464 56.100 -0.006 0.000 1.078 18 R CB 0.601 30.898 30.300 -0.005 0.000 1.161 18 R HN 0.091 nan 8.270 nan 0.000 0.529 19 A N 1.088 123.900 122.820 -0.012 0.000 1.908 19 A HA -0.235 4.094 4.320 0.016 0.000 0.218 19 A C 2.170 179.747 177.584 -0.011 0.000 1.181 19 A CA 2.145 54.172 52.037 -0.016 0.000 0.627 19 A CB -0.561 18.427 19.000 -0.020 0.000 0.818 19 A HN 0.272 nan 8.150 nan 0.000 0.445 20 S N -0.563 115.132 115.700 -0.007 0.000 2.348 20 S HA -0.070 4.409 4.470 0.016 0.000 0.221 20 S C 2.221 176.823 174.600 0.003 0.000 1.033 20 S CA 1.741 59.939 58.200 -0.002 0.000 1.010 20 S CB -0.542 62.656 63.200 -0.003 0.000 0.891 20 S HN 0.874 nan 8.310 nan 0.000 0.442 21 A N 1.341 124.162 122.820 0.002 0.000 1.902 21 A HA -0.022 4.308 4.320 0.016 0.000 0.217 21 A C 2.161 179.754 177.584 0.015 0.000 1.181 21 A CA 1.706 53.746 52.037 0.005 0.000 0.623 21 A CB -0.945 18.055 19.000 0.001 0.000 0.818 21 A HN 0.570 nan 8.150 nan 0.000 0.443 22 L N 0.094 121.324 121.223 0.013 0.000 2.046 22 L HA -0.144 4.205 4.340 0.016 0.000 0.208 22 L C 2.264 179.166 176.870 0.055 0.000 1.077 22 L CA 2.648 57.504 54.840 0.026 0.000 0.747 22 L CB -0.627 41.432 42.059 -0.001 0.000 0.896 22 L HN 0.484 nan 8.230 nan 0.000 0.432 23 K N -0.960 119.460 120.400 0.032 0.000 2.097 23 K HA -0.184 4.146 4.320 0.016 0.000 0.206 23 K C 1.919 178.565 176.600 0.076 0.000 1.049 23 K CA 1.423 57.740 56.287 0.051 0.000 0.933 23 K CB -0.000 32.512 32.500 0.020 0.000 0.717 23 K HN 0.337 nan 8.250 nan 0.000 0.442 24 E N 1.114 121.341 120.200 0.046 0.000 2.072 24 E HA -0.163 4.196 4.350 0.016 0.000 0.191 24 E C 1.745 178.367 176.600 0.035 0.000 0.985 24 E CA 1.109 57.529 56.400 0.033 0.000 0.801 24 E CB -0.198 29.511 29.700 0.015 0.000 0.750 24 E HN 0.408 nan 8.360 nan 0.000 0.452 25 D N -0.181 120.246 120.400 0.044 0.000 2.117 25 D HA -0.140 4.509 4.640 0.016 0.000 0.198 25 D C 1.924 178.251 176.300 0.046 0.000 0.982 25 D CA 0.703 54.722 54.000 0.031 0.000 0.828 25 D CB -0.374 40.443 40.800 0.029 0.000 0.967 25 D HN 0.186 nan 8.370 nan 0.000 0.464 26 Y N 2.054 122.338 120.300 -0.027 0.000 2.145 26 Y HA -0.156 4.403 4.550 0.015 0.000 0.286 26 Y C 2.148 178.033 175.900 -0.025 0.000 1.145 26 Y CA 1.591 59.675 58.100 -0.026 0.000 1.148 26 Y CB 0.057 38.504 38.460 -0.022 0.000 0.981 26 Y HN -0.037 nan 8.280 nan 0.000 0.507 27 E N -0.332 119.921 120.200 0.089 0.000 2.106 27 E HA -0.196 4.163 4.350 0.016 0.000 0.192 27 E C 2.342 178.907 176.600 -0.059 0.000 0.984 27 E CA 0.868 57.276 56.400 0.013 0.000 0.806 27 E CB -0.299 29.432 29.700 0.051 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.458 28 A N 1.447 124.238 122.820 -0.048 0.000 1.898 28 A HA -0.157 4.172 4.320 0.016 0.000 0.216 28 A C 2.179 179.703 177.584 -0.100 0.000 1.181 28 A CA 0.987 52.988 52.037 -0.060 0.000 0.620 28 A CB -0.499 18.475 19.000 -0.043 0.000 0.819 28 A HN 0.213 nan 8.150 nan 0.000 0.442 29 L N 0.245 121.384 121.223 -0.141 0.000 2.083 29 L HA 0.002 4.352 4.340 0.016 0.000 0.209 29 L C 2.349 179.086 176.870 -0.220 0.000 1.083 29 L CA 2.206 56.938 54.840 -0.180 0.000 0.752 29 L CB -1.132 40.798 42.059 -0.214 0.000 0.899 29 L HN 0.300 nan 8.230 nan 0.000 0.433 30 G N -1.003 107.621 108.800 -0.293 0.000 2.418 30 G HA2 -0.261 3.708 3.960 0.016 0.000 0.217 30 G HA3 -0.261 3.708 3.960 0.016 0.000 0.217 30 G C 1.588 176.403 174.900 -0.142 0.000 1.158 30 G CA 0.820 45.763 45.100 -0.261 0.000 0.771 30 G HN 0.623 nan 8.290 nan 0.000 0.545 31 A N 0.976 123.731 122.820 -0.108 0.000 1.930 31 A HA -0.086 4.243 4.320 0.016 0.000 0.217 31 A C 2.205 179.748 177.584 -0.068 0.000 1.175 31 A CA 1.829 53.824 52.037 -0.070 0.000 0.627 31 A CB -0.547 18.421 19.000 -0.053 0.000 0.815 31 A HN 0.454 nan 8.150 nan 0.000 0.443 32 N N 0.447 119.099 118.700 -0.080 0.000 2.106 32 N HA -0.113 4.636 4.740 0.016 0.000 0.188 32 N C 1.759 177.226 175.510 -0.071 0.000 1.029 32 N CA 1.595 54.603 53.050 -0.071 0.000 0.848 32 N CB -0.261 38.179 38.487 -0.078 0.000 1.007 32 N HN 0.492 nan 8.380 nan 0.000 0.423 33 L N 0.818 121.987 121.223 -0.089 0.000 2.083 33 L HA -0.085 4.265 4.340 0.016 0.000 0.209 33 L C 2.747 179.580 176.870 -0.062 0.000 1.083 33 L CA 1.110 55.902 54.840 -0.080 0.000 0.752 33 L CB -0.536 41.460 42.059 -0.104 0.000 0.899 33 L HN 0.187 nan 8.230 nan 0.000 0.433 34 A N 0.172 122.954 122.820 -0.063 0.000 1.902 34 A HA -0.209 4.120 4.320 0.016 0.000 0.217 34 A C 2.372 179.934 177.584 -0.036 0.000 1.181 34 A CA 1.427 53.437 52.037 -0.046 0.000 0.623 34 A CB -0.469 18.505 19.000 -0.044 0.000 0.818 34 A HN 0.322 nan 8.150 nan 0.000 0.443 35 R N -0.869 119.608 120.500 -0.037 0.000 2.152 35 R HA -0.039 4.311 4.340 0.016 0.000 0.232 35 R C 1.616 177.901 176.300 -0.025 0.000 1.117 35 R CA 1.274 57.356 56.100 -0.029 0.000 0.981 35 R CB -0.160 30.122 30.300 -0.031 0.000 0.870 35 R HN 0.439 nan 8.270 nan 0.000 0.451 36 R N -0.468 120.014 120.500 -0.030 0.000 2.356 36 R HA 0.107 4.456 4.340 0.016 0.000 0.234 36 R C 0.661 176.949 176.300 -0.020 0.000 0.929 36 R CA 0.454 56.540 56.100 -0.023 0.000 1.084 36 R CB 0.730 31.014 30.300 -0.027 0.000 1.105 36 R HN 0.299 nan 8.270 nan 0.000 0.515 37 G N 0.650 109.437 108.800 -0.022 0.000 2.176 37 G HA2 -0.243 3.726 3.960 0.016 0.000 0.252 37 G HA3 -0.243 3.726 3.960 0.016 0.000 0.252 37 G C -0.119 174.768 174.900 -0.022 0.000 1.024 37 G CA 0.137 45.226 45.100 -0.019 0.000 0.755 37 G HN 0.163 nan 8.290 nan 0.000 0.507 38 V N 0.138 120.034 119.914 -0.031 0.000 2.604 38 V HA 0.552 4.682 4.120 0.016 0.000 0.305 38 V C -0.367 175.701 176.094 -0.042 0.000 1.043 38 V CA -0.905 61.373 62.300 -0.035 0.000 0.888 38 V CB 2.044 33.840 31.823 -0.044 0.000 0.995 38 V HN 0.302 nan 8.190 nan 0.000 0.429 39 D N 3.249 123.629 120.400 -0.034 0.000 2.380 39 D HA 0.218 4.867 4.640 0.016 0.000 0.230 39 D C 0.952 177.229 176.300 -0.039 0.000 1.154 39 D CA -0.148 53.834 54.000 -0.030 0.000 0.859 39 D CB 1.238 42.031 40.800 -0.012 0.000 1.045 39 D HN 0.544 nan 8.370 nan 0.000 0.495 40 I N 3.365 123.894 120.570 -0.069 0.000 2.335 40 I HA -0.241 3.939 4.170 0.016 0.000 0.251 40 I C 1.513 177.630 176.117 -0.001 0.000 1.129 40 I CA 1.154 62.396 61.300 -0.096 0.000 1.402 40 I CB 0.368 38.214 38.000 -0.258 0.000 1.069 40 I HN 0.366 nan 8.210 nan 0.000 0.424 41 E N 0.986 121.210 120.200 0.040 0.000 2.110 41 E HA -0.207 4.152 4.350 0.016 0.000 0.193 41 E C 2.218 178.850 176.600 0.053 0.000 0.988 41 E CA 1.359 57.810 56.400 0.086 0.000 0.804 41 E CB -0.377 29.367 29.700 0.072 0.000 0.745 41 E HN 0.651 nan 8.360 nan 0.000 0.458 42 A N 0.801 123.636 122.820 0.025 0.000 1.930 42 A HA -0.120 4.210 4.320 0.016 0.000 0.217 42 A C 2.594 180.183 177.584 0.010 0.000 1.175 42 A CA 1.351 53.398 52.037 0.017 0.000 0.627 42 A CB -0.507 18.496 19.000 0.005 0.000 0.815 42 A HN 0.139 nan 8.150 nan 0.000 0.443 43 V N -0.458 119.452 119.914 -0.007 0.000 2.307 43 V HA -0.200 3.930 4.120 0.016 0.000 0.245 43 V C 2.716 178.812 176.094 0.003 0.000 1.045 43 V CA 2.411 64.692 62.300 -0.032 0.000 1.024 43 V CB -1.337 30.449 31.823 -0.061 0.000 0.651 43 V HN 0.574 nan 8.190 nan 0.000 0.449 44 T N 0.616 115.199 114.554 0.048 0.000 2.720 44 T HA -0.186 4.174 4.350 0.016 0.000 0.268 44 T C 2.077 176.812 174.700 0.059 0.000 1.037 44 T CA 1.647 63.794 62.100 0.079 0.000 1.144 44 T CB -0.466 68.492 68.868 0.150 0.000 0.864 44 T HN 0.565 nan 8.240 nan 0.000 0.444 45 A N 1.766 124.618 122.820 0.053 0.000 1.908 45 A HA -0.160 4.169 4.320 0.016 0.000 0.218 45 A C 2.281 179.895 177.584 0.050 0.000 1.181 45 A CA 1.631 53.696 52.037 0.046 0.000 0.627 45 A CB -0.419 18.607 19.000 0.042 0.000 0.818 45 A HN 0.456 nan 8.150 nan 0.000 0.445 46 K N -0.582 119.857 120.400 0.065 0.000 2.103 46 K HA -0.010 4.319 4.320 0.016 0.000 0.204 46 K C 1.865 178.579 176.600 0.190 0.000 1.052 46 K CA 1.187 57.547 56.287 0.122 0.000 0.945 46 K CB -0.285 32.292 32.500 0.129 0.000 0.722 46 K HN 0.311 nan 8.250 nan 0.000 0.443 47 V N 2.739 122.742 119.914 0.148 0.000 2.343 47 V HA -0.239 3.891 4.120 0.016 0.000 0.247 47 V C 2.182 178.317 176.094 0.069 0.000 1.051 47 V CA 2.084 64.479 62.300 0.159 0.000 1.036 47 V CB -0.616 31.249 31.823 0.069 0.000 0.654 47 V HN 0.478 nan 8.190 nan 0.000 0.451 48 E N 0.285 120.505 120.200 0.033 0.000 2.516 48 E HA -0.169 4.191 4.350 0.016 0.000 0.199 48 E C 1.598 178.133 176.600 -0.108 0.000 1.069 48 E CA 0.756 57.164 56.400 0.013 0.000 0.876 48 E CB -0.156 29.569 29.700 0.042 0.000 0.843 48 E HN 0.547 nan 8.360 nan 0.000 0.530 49 K N 0.108 120.377 120.400 -0.218 0.000 2.358 49 K HA 0.138 4.468 4.320 0.016 0.000 0.200 49 K C -0.419 175.607 176.600 -0.956 0.000 1.030 49 K CA -0.369 55.605 56.287 -0.521 0.000 1.097 49 K CB 0.344 32.724 32.500 -0.200 0.000 0.862 49 K HN 0.041 nan 8.250 nan 0.000 0.534 50 F N 1.572 121.053 119.950 -0.781 0.000 2.424 50 F HA 0.296 4.830 4.527 0.012 0.000 0.356 50 F C -0.665 174.741 175.800 -0.657 0.000 1.110 50 F CA -0.790 56.767 58.000 -0.739 0.000 1.161 50 F CB 0.330 38.910 39.000 -0.700 0.000 1.115 50 F HN -0.234 nan 8.300 nan 0.000 0.507 51 F N 5.144 124.636 119.950 -0.764 0.000 2.546 51 F HA 0.685 5.227 4.527 0.025 0.000 0.320 51 F C -0.582 174.899 175.800 -0.531 0.000 1.076 51 F CA -1.469 56.258 58.000 -0.455 0.000 0.928 51 F CB 1.624 40.471 39.000 -0.255 0.000 1.189 51 F HN 0.219 nan 8.300 nan 0.000 0.465 52 V N 1.880 121.792 119.914 -0.003 0.000 2.686 52 V HA 0.852 4.982 4.120 0.016 0.000 0.306 52 V C -0.755 175.382 176.094 0.072 0.000 1.065 52 V CA -0.771 61.573 62.300 0.073 0.000 0.894 52 V CB 1.494 33.414 31.823 0.162 0.000 1.004 52 V HN 1.055 nan 8.190 nan 0.000 0.424 53 A N 5.743 128.612 122.820 0.083 0.000 2.425 53 A HA 0.658 4.988 4.320 0.016 0.000 0.249 53 A C -0.027 177.550 177.584 -0.011 0.000 1.084 53 A CA 0.199 52.248 52.037 0.021 0.000 0.781 53 A CB 0.728 19.753 19.000 0.042 0.000 1.019 53 A HN 1.852 nan 8.150 nan 0.000 0.490 54 V N 0.527 120.399 119.914 -0.070 0.000 2.472 54 V HA 0.660 4.789 4.120 0.016 0.000 0.290 54 V C -2.520 173.440 176.094 -0.223 0.000 1.037 54 V CA -2.414 59.810 62.300 -0.125 0.000 0.908 54 V CB 1.378 33.130 31.823 -0.118 0.000 0.985 54 V HN 0.777 nan 8.190 nan 0.000 0.454 55 P HA 0.191 nan 4.420 nan 0.000 0.282 55 P C 0.909 177.846 177.300 -0.606 0.000 1.262 55 P CA 0.038 62.581 63.100 -0.929 0.000 0.773 55 P CB 1.743 32.490 31.700 -1.588 0.000 0.879 56 S N 3.266 118.819 115.700 -0.245 0.000 2.383 56 S HA -0.193 4.286 4.470 0.016 0.000 0.229 56 S C 1.477 176.168 174.600 0.152 0.000 1.030 56 S CA 0.912 59.163 58.200 0.086 0.000 1.002 56 S CB -1.495 61.900 63.200 0.324 0.000 0.829 56 S HN 0.697 nan 8.310 nan 0.000 0.467 57 W N 1.482 122.905 121.300 0.204 0.000 3.077 57 W HA 0.589 5.258 4.660 0.016 0.000 0.245 57 W C 1.555 178.126 176.519 0.087 0.000 1.316 57 W CA -0.273 57.154 57.345 0.137 0.000 1.537 57 W CB -0.552 29.061 29.460 0.255 0.000 1.131 57 W HN 0.236 nan 8.180 nan 0.000 0.695 58 G N 0.392 109.068 108.800 -0.206 0.000 3.020 58 G HA2 0.021 3.990 3.960 0.016 0.000 0.217 58 G HA3 0.021 3.990 3.960 0.016 0.000 0.217 58 G C 1.034 176.000 174.900 0.110 0.000 1.144 58 G CA 0.351 45.420 45.100 -0.052 0.000 0.760 58 G HN 0.210 nan 8.290 nan 0.000 0.548 59 V N 0.880 120.812 119.914 0.031 0.000 2.871 59 V HA 0.170 4.299 4.120 0.016 0.000 0.256 59 V C 1.823 177.958 176.094 0.069 0.000 1.082 59 V CA 1.209 63.528 62.300 0.031 0.000 1.105 59 V CB -0.214 31.625 31.823 0.027 0.000 0.713 59 V HN 0.319 nan 8.190 nan 0.000 0.473 60 G N -0.622 108.229 108.800 0.085 0.000 2.461 60 G HA2 0.432 4.401 3.960 0.016 0.000 0.329 60 G HA3 0.432 4.401 3.960 0.016 0.000 0.329 60 G C -0.319 174.640 174.900 0.099 0.000 1.170 60 G CA -0.250 44.897 45.100 0.077 0.000 0.935 60 G HN 0.142 nan 8.290 nan 0.000 0.492 61 T N 0.408 115.016 114.554 0.089 0.000 2.916 61 T HA 0.449 4.809 4.350 0.016 0.000 0.303 61 T C 0.945 175.689 174.700 0.074 0.000 1.025 61 T CA 0.533 62.696 62.100 0.105 0.000 1.142 61 T CB 1.075 70.006 68.868 0.105 0.000 0.947 61 T HN 0.714 nan 8.240 nan 0.000 0.544 62 G N 0.889 109.736 108.800 0.079 0.000 2.511 62 G HA2 0.723 4.693 3.960 0.016 0.000 0.316 62 G HA3 0.723 4.693 3.960 0.016 0.000 0.316 62 G C -0.097 174.831 174.900 0.047 0.000 1.210 62 G CA -0.420 44.706 45.100 0.042 0.000 0.969 62 G HN 0.974 nan 8.290 nan 0.000 0.492 63 G N -1.812 107.004 108.800 0.027 0.000 2.721 63 G HA2 0.728 4.698 3.960 0.016 0.000 0.296 63 G HA3 0.728 4.698 3.960 0.016 0.000 0.296 63 G C -0.440 174.481 174.900 0.035 0.000 1.383 63 G CA 0.347 45.460 45.100 0.023 0.000 0.788 63 G HN 1.133 nan 8.290 nan 0.000 0.500 64 T N -3.032 111.547 114.554 0.042 0.000 2.841 64 T HA 0.448 4.808 4.350 0.016 0.000 0.276 64 T C 1.346 176.040 174.700 -0.011 0.000 1.003 64 T CA -0.279 61.858 62.100 0.061 0.000 0.995 64 T CB 1.690 70.662 68.868 0.173 0.000 1.260 64 T HN 0.773 nan 8.240 nan 0.000 0.581 65 R N -0.597 119.842 120.500 -0.100 0.000 2.316 65 R HA 0.126 4.476 4.340 0.016 0.000 0.202 65 R C 0.983 177.080 176.300 -0.338 0.000 1.029 65 R CA 0.985 56.942 56.100 -0.238 0.000 1.018 65 R CB -0.681 29.417 30.300 -0.337 0.000 0.888 65 R HN 0.492 nan 8.270 nan 0.000 0.471 66 F N 0.836 120.783 119.950 -0.005 0.000 2.530 66 F HA 0.411 4.948 4.527 0.015 0.000 0.292 66 F C 1.053 176.809 175.800 -0.074 0.000 1.109 66 F CA 0.497 58.489 58.000 -0.014 0.000 1.450 66 F CB 0.480 39.491 39.000 0.018 0.000 1.114 66 F HN 0.215 nan 8.300 nan 0.000 0.560 67 A N -0.344 122.483 122.820 0.012 0.000 2.522 67 A HA 0.615 4.945 4.320 0.016 0.000 0.294 67 A C -1.265 176.091 177.584 -0.381 0.000 1.001 67 A CA -0.880 50.999 52.037 -0.263 0.000 0.642 67 A CB 0.851 19.560 19.000 -0.486 0.000 1.326 67 A HN 0.049 nan 8.150 nan 0.000 0.435 68 R N 0.136 120.321 120.500 -0.526 0.000 2.575 68 R HA 0.709 5.059 4.340 0.016 0.000 0.293 68 R C -2.101 173.912 176.300 -0.479 0.000 0.983 68 R CA -0.484 55.403 56.100 -0.356 0.000 0.887 68 R CB 0.875 31.081 30.300 -0.156 0.000 1.184 68 R HN 0.594 nan 8.270 nan 0.000 0.445 69 F N 5.623 125.601 119.950 0.047 0.000 2.449 69 F HA 0.341 4.877 4.527 0.015 0.000 0.344 69 F C -1.644 174.181 175.800 0.042 0.000 1.180 69 F CA -2.088 55.938 58.000 0.043 0.000 1.209 69 F CB 0.929 39.956 39.000 0.045 0.000 1.440 69 F HN 0.310 nan 8.300 nan 0.000 0.526 70 P HA 0.176 nan 4.420 nan 0.000 0.268 70 P C 0.377 177.748 177.300 0.118 0.000 1.208 70 P CA 0.120 63.287 63.100 0.112 0.000 0.777 70 P CB 1.395 33.136 31.700 0.068 0.000 0.875 71 G N 0.862 109.721 108.800 0.099 0.000 2.641 71 G HA2 0.538 4.507 3.960 0.016 0.000 0.239 71 G HA3 0.538 4.507 3.960 0.016 0.000 0.239 71 G C -0.314 174.627 174.900 0.068 0.000 1.402 71 G CA -0.341 44.810 45.100 0.086 0.000 1.046 71 G HN 0.683 nan 8.290 nan 0.000 0.565 72 T N -3.534 111.055 114.554 0.058 0.000 2.899 72 T HA 0.458 4.818 4.350 0.016 0.000 0.284 72 T C 1.179 175.902 174.700 0.038 0.000 1.004 72 T CA 0.722 62.846 62.100 0.041 0.000 1.043 72 T CB 1.066 69.951 68.868 0.028 0.000 1.013 72 T HN 2.165 nan 8.240 nan 0.000 0.518 73 G N 1.346 110.159 108.800 0.022 0.000 2.305 73 G HA2 -0.196 3.773 3.960 0.016 0.000 0.287 73 G HA3 -0.196 3.773 3.960 0.016 0.000 0.287 73 G C -0.041 174.881 174.900 0.036 0.000 1.036 73 G CA -0.109 44.998 45.100 0.012 0.000 0.887 73 G HN 0.884 nan 8.290 nan 0.000 0.505 74 E N 0.819 121.045 120.200 0.043 0.000 2.414 74 E HA 0.171 4.530 4.350 0.016 0.000 0.263 74 E C -1.611 175.020 176.600 0.052 0.000 1.000 74 E CA -1.359 55.073 56.400 0.052 0.000 0.914 74 E CB 0.679 30.407 29.700 0.045 0.000 0.948 74 E HN 0.360 nan 8.360 nan 0.000 0.444 75 P HA 0.088 nan 4.420 nan 0.000 0.268 75 P C 0.073 177.412 177.300 0.065 0.000 1.204 75 P CA 0.074 63.218 63.100 0.074 0.000 0.768 75 P CB 0.717 32.469 31.700 0.087 0.000 0.842 76 R N 1.612 122.156 120.500 0.074 0.000 2.200 76 R HA 0.240 4.590 4.340 0.016 0.000 0.208 76 R C 1.332 177.682 176.300 0.083 0.000 1.033 76 R CA 0.916 57.058 56.100 0.070 0.000 1.000 76 R CB 0.076 30.419 30.300 0.072 0.000 0.906 76 R HN 0.675 nan 8.270 nan 0.000 0.462 77 G N -0.773 108.090 108.800 0.106 0.000 2.554 77 G HA2 0.141 4.111 3.960 0.016 0.000 0.306 77 G HA3 0.141 4.111 3.960 0.016 0.000 0.306 77 G C -0.237 174.722 174.900 0.098 0.000 1.320 77 G CA -0.733 44.434 45.100 0.112 0.000 0.800 77 G HN -0.029 nan 8.290 nan 0.000 0.481 78 I N -0.395 120.196 120.570 0.036 0.000 2.264 78 I HA -0.006 4.173 4.170 0.016 0.000 0.248 78 I C 2.266 178.322 176.117 -0.101 0.000 1.111 78 I CA 1.638 62.904 61.300 -0.058 0.000 1.382 78 I CB -0.431 37.455 38.000 -0.191 0.000 1.060 78 I HN 0.401 nan 8.210 nan 0.000 0.418 79 F N 0.783 120.802 119.950 0.114 0.000 2.171 79 F HA -0.181 4.356 4.527 0.016 0.000 0.300 79 F C 2.357 178.214 175.800 0.096 0.000 1.090 79 F CA 1.614 59.676 58.000 0.103 0.000 1.293 79 F CB -0.906 38.144 39.000 0.084 0.000 1.013 79 F HN 0.122 nan 8.300 nan 0.000 0.486 80 D N 0.171 120.718 120.400 0.245 0.000 2.144 80 D HA -0.115 4.534 4.640 0.016 0.000 0.200 80 D C 2.094 178.484 176.300 0.150 0.000 0.978 80 D CA 1.012 55.119 54.000 0.177 0.000 0.833 80 D CB -0.266 40.617 40.800 0.138 0.000 0.961 80 D HN 0.263 nan 8.370 nan 0.000 0.470 81 K N 0.231 120.705 120.400 0.124 0.000 2.097 81 K HA -0.030 4.299 4.320 0.016 0.000 0.206 81 K C 2.258 178.909 176.600 0.086 0.000 1.049 81 K CA 0.508 56.854 56.287 0.099 0.000 0.933 81 K CB -0.011 32.547 32.500 0.096 0.000 0.717 81 K HN 0.152 nan 8.250 nan 0.000 0.442 82 L N 0.895 122.175 121.223 0.094 0.000 2.093 82 L HA -0.187 4.162 4.340 0.016 0.000 0.208 82 L C 1.783 178.698 176.870 0.075 0.000 1.085 82 L CA 1.011 55.897 54.840 0.076 0.000 0.755 82 L CB -0.399 41.727 42.059 0.111 0.000 0.904 82 L HN 0.147 nan 8.230 nan 0.000 0.435 83 D N 0.161 120.638 120.400 0.127 0.000 2.123 83 D HA -0.185 4.464 4.640 0.016 0.000 0.196 83 D C 1.770 178.154 176.300 0.140 0.000 0.992 83 D CA 1.229 55.315 54.000 0.143 0.000 0.833 83 D CB -0.143 40.772 40.800 0.191 0.000 0.954 83 D HN 0.260 nan 8.370 nan 0.000 0.455 84 D N -0.614 119.879 120.400 0.154 0.000 2.149 84 D HA -0.066 4.583 4.640 0.016 0.000 0.201 84 D C 2.090 178.382 176.300 -0.014 0.000 0.972 84 D CA 0.400 54.478 54.000 0.130 0.000 0.835 84 D CB -0.451 40.448 40.800 0.164 0.000 0.966 84 D HN 0.222 nan 8.370 nan 0.000 0.476 85 C N 1.005 120.293 119.300 -0.019 0.000 2.435 85 C HA 0.028 4.497 4.460 0.016 0.000 0.279 85 C C 2.819 177.747 174.990 -0.104 0.000 1.321 85 C CA 0.563 59.537 59.018 -0.073 0.000 1.752 85 C CB -0.955 26.743 27.740 -0.070 0.000 1.959 85 C HN 0.346 nan 8.230 nan 0.000 0.500 86 A N 0.242 123.011 122.820 -0.086 0.000 1.972 86 A HA -0.080 4.250 4.320 0.016 0.000 0.219 86 A C 2.240 179.742 177.584 -0.137 0.000 1.169 86 A CA 1.903 53.873 52.037 -0.111 0.000 0.635 86 A CB -0.521 18.432 19.000 -0.078 0.000 0.810 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 V N 0.211 120.021 119.914 -0.172 0.000 2.358 87 V HA -0.242 3.887 4.120 0.016 0.000 0.246 87 V C 2.396 178.386 176.094 -0.174 0.000 1.047 87 V CA 1.895 64.059 62.300 -0.227 0.000 1.035 87 V CB -0.655 30.913 31.823 -0.425 0.000 0.658 87 V HN 0.585 nan 8.190 nan 0.000 0.452 88 I N 0.155 120.619 120.570 -0.178 0.000 2.163 88 I HA -0.312 3.867 4.170 0.016 0.000 0.243 88 I C 2.651 178.696 176.117 -0.120 0.000 1.085 88 I CA 1.978 63.181 61.300 -0.161 0.000 1.347 88 I CB -0.413 37.493 38.000 -0.157 0.000 1.044 88 I HN 0.369 nan 8.210 nan 0.000 0.408 89 Q N 1.172 120.898 119.800 -0.124 0.000 2.079 89 Q HA -0.251 4.098 4.340 0.016 0.000 0.200 89 Q C 2.146 178.089 176.000 -0.096 0.000 0.974 89 Q CA 1.729 57.461 55.803 -0.118 0.000 0.840 89 Q CB -0.382 28.262 28.738 -0.157 0.000 0.898 89 Q HN 0.471 nan 8.270 nan 0.000 0.430 90 Q N -0.577 119.164 119.800 -0.098 0.000 2.096 90 Q HA -0.140 4.210 4.340 0.016 0.000 0.204 90 Q C 1.899 177.888 176.000 -0.019 0.000 0.982 90 Q CA 1.659 57.427 55.803 -0.058 0.000 0.850 90 Q CB -0.030 28.683 28.738 -0.042 0.000 0.901 90 Q HN 0.530 nan 8.270 nan 0.000 0.422 91 L N -0.594 120.610 121.223 -0.033 0.000 2.162 91 L HA -0.037 4.312 4.340 0.016 0.000 0.205 91 L C 2.582 179.442 176.870 -0.016 0.000 1.086 91 L CA 1.443 56.274 54.840 -0.015 0.000 0.778 91 L CB -0.371 41.675 42.059 -0.020 0.000 0.928 91 L HN 0.349 nan 8.230 nan 0.000 0.446 92 T N -4.717 109.819 114.554 -0.029 0.000 3.040 92 T HA 0.039 4.398 4.350 0.016 0.000 0.252 92 T C 1.174 175.885 174.700 0.018 0.000 1.064 92 T CA -0.285 61.808 62.100 -0.012 0.000 1.110 92 T CB 0.189 69.043 68.868 -0.023 0.000 0.921 92 T HN 0.114 nan 8.240 nan 0.000 0.480 93 R N 0.319 120.823 120.500 0.006 0.000 3.875 93 R HA -0.156 4.194 4.340 0.016 0.000 0.321 93 R C 0.875 177.249 176.300 0.124 0.000 1.196 93 R CA 0.890 57.010 56.100 0.032 0.000 0.868 93 R CB -2.398 27.938 30.300 0.059 0.000 1.333 93 R HN 0.715 nan 8.270 nan 0.000 0.522 94 A N -0.294 122.589 122.820 0.105 0.000 2.469 94 A HA 0.169 4.498 4.320 0.016 0.000 0.245 94 A C 0.881 178.550 177.584 0.142 0.000 1.221 94 A CA 0.846 53.017 52.037 0.223 0.000 0.946 94 A CB 0.472 19.563 19.000 0.151 0.000 1.049 94 A HN 0.293 nan 8.150 nan 0.000 0.529 95 T N -2.496 112.049 114.554 -0.015 0.000 3.585 95 T HA 0.340 4.700 4.350 0.016 0.000 0.252 95 T C -1.883 172.704 174.700 -0.188 0.000 1.382 95 T CA -1.032 61.020 62.100 -0.080 0.000 1.584 95 T CB 0.922 69.747 68.868 -0.071 0.000 0.892 95 T HN 0.098 nan 8.240 nan 0.000 0.671 96 P HA 0.019 nan 4.420 nan 0.000 0.226 96 P C -0.216 176.892 177.300 -0.320 0.000 1.153 96 P CA 0.486 63.353 63.100 -0.387 0.000 0.777 96 P CB 0.237 31.549 31.700 -0.647 0.000 0.794 97 N N -0.335 118.212 118.700 -0.255 0.000 2.319 97 N HA 0.336 5.086 4.740 0.016 0.000 0.305 97 N C -0.861 174.549 175.510 -0.166 0.000 1.103 97 N CA -0.615 52.301 53.050 -0.224 0.000 0.815 97 N CB 2.724 41.123 38.487 -0.148 0.000 1.288 97 N HN -0.248 nan 8.380 nan 0.000 0.493 98 V N 0.704 120.508 119.914 -0.182 0.000 2.628 98 V HA 0.397 4.526 4.120 0.016 0.000 0.306 98 V C 0.135 176.292 176.094 0.105 0.000 1.045 98 V CA -0.660 61.601 62.300 -0.065 0.000 0.905 98 V CB 1.896 33.673 31.823 -0.077 0.000 0.997 98 V HN 0.583 nan 8.190 nan 0.000 0.436 99 S N 4.790 120.557 115.700 0.111 0.000 2.457 99 S HA 0.657 5.137 4.470 0.016 0.000 0.289 99 S C -0.354 174.491 174.600 0.410 0.000 1.163 99 S CA -0.427 57.919 58.200 0.243 0.000 1.078 99 S CB 0.576 63.909 63.200 0.222 0.000 0.987 99 S HN 0.462 nan 8.310 nan 0.000 0.482 100 L N 3.235 124.705 121.223 0.412 0.000 2.375 100 L HA 0.525 4.875 4.340 0.016 0.000 0.268 100 L C 0.051 177.164 176.870 0.405 0.000 1.058 100 L CA -0.775 54.315 54.840 0.418 0.000 0.803 100 L CB 0.840 43.030 42.059 0.218 0.000 1.212 100 L HN 0.557 nan 8.230 nan 0.000 0.451 101 H N 3.009 122.275 119.070 0.327 0.000 2.658 101 H HA 0.462 5.028 4.556 0.016 0.000 0.337 101 H C -1.075 174.260 175.328 0.012 0.000 1.009 101 H CA -0.532 55.543 56.048 0.045 0.000 1.231 101 H CB 1.786 31.466 29.762 -0.137 0.000 1.508 101 H HN 0.230 nan 8.280 nan 0.000 0.517 102 I N 6.675 127.282 120.570 0.062 0.000 2.412 102 I HA 0.194 4.373 4.170 0.016 0.000 0.296 102 I C -1.622 174.520 176.117 0.042 0.000 0.987 102 I CA -2.550 58.795 61.300 0.076 0.000 1.180 102 I CB 1.833 39.855 38.000 0.036 0.000 1.340 102 I HN 0.447 nan 8.210 nan 0.000 0.455 103 P HA -0.034 nan 4.420 nan 0.000 0.249 103 P C 1.097 178.510 177.300 0.190 0.000 1.229 103 P CA 0.435 63.585 63.100 0.083 0.000 0.788 103 P CB 0.202 31.942 31.700 0.066 0.000 1.072 104 W N 1.885 123.229 121.300 0.074 0.000 2.321 104 W HA -0.109 4.560 4.660 0.015 0.000 0.306 104 W C 1.049 177.619 176.519 0.084 0.000 1.217 104 W CA 1.137 58.523 57.345 0.068 0.000 1.257 104 W CB -1.568 27.932 29.460 0.066 0.000 1.145 104 W HN 0.120 nan 8.180 nan 0.000 0.509 105 D N -0.507 120.091 120.400 0.330 0.000 2.368 105 D HA 0.020 4.670 4.640 0.016 0.000 0.218 105 D C 0.392 176.743 176.300 0.084 0.000 1.112 105 D CA 0.067 54.179 54.000 0.186 0.000 0.834 105 D CB -0.184 40.735 40.800 0.198 0.000 0.953 105 D HN 0.054 nan 8.370 nan 0.000 0.505 106 K N 1.212 121.674 120.400 0.102 0.000 2.484 106 K HA 0.281 4.610 4.320 0.016 0.000 0.280 106 K C -0.370 176.261 176.600 0.052 0.000 1.013 106 K CA 0.146 56.470 56.287 0.062 0.000 1.029 106 K CB 0.362 32.906 32.500 0.073 0.000 0.902 106 K HN 0.080 nan 8.250 nan 0.000 0.481 107 A N 3.491 126.333 122.820 0.035 0.000 2.522 107 A HA 0.143 4.472 4.320 0.016 0.000 0.291 107 A C -1.651 175.981 177.584 0.079 0.000 1.039 107 A CA -0.901 51.185 52.037 0.082 0.000 0.643 107 A CB 0.548 19.588 19.000 0.066 0.000 1.310 107 A HN 0.795 nan 8.150 nan 0.000 0.436 108 D N 0.908 121.392 120.400 0.139 0.000 2.479 108 D HA 0.261 4.910 4.640 0.016 0.000 0.257 108 D C -1.454 174.895 176.300 0.082 0.000 1.230 108 D CA -0.485 53.578 54.000 0.105 0.000 0.912 108 D CB 0.754 41.628 40.800 0.123 0.000 1.130 108 D HN 0.121 nan 8.370 nan 0.000 0.515 109 P HA -0.189 nan 4.420 nan 0.000 0.216 109 P C 0.808 178.109 177.300 0.001 0.000 1.150 109 P CA 1.496 64.576 63.100 -0.033 0.000 0.843 109 P CB 0.173 31.848 31.700 -0.043 0.000 0.787 110 K N -0.232 120.191 120.400 0.038 0.000 2.057 110 K HA -0.150 4.180 4.320 0.016 0.000 0.207 110 K C 2.025 178.685 176.600 0.100 0.000 1.049 110 K CA 1.318 57.638 56.287 0.056 0.000 0.931 110 K CB -0.332 32.196 32.500 0.047 0.000 0.714 110 K HN 0.296 nan 8.250 nan 0.000 0.440 111 E N 0.845 121.132 120.200 0.146 0.000 2.152 111 E HA -0.102 4.257 4.350 0.016 0.000 0.192 111 E C 2.073 178.886 176.600 0.355 0.000 0.983 111 E CA 0.612 57.147 56.400 0.224 0.000 0.818 111 E CB -0.028 29.827 29.700 0.259 0.000 0.758 111 E HN 0.222 nan 8.360 nan 0.000 0.467 112 L N 0.967 122.354 121.223 0.274 0.000 2.017 112 L HA -0.205 4.145 4.340 0.016 0.000 0.208 112 L C 2.550 179.596 176.870 0.292 0.000 1.073 112 L CA 1.057 56.017 54.840 0.199 0.000 0.745 112 L CB -0.324 41.668 42.059 -0.111 0.000 0.894 112 L HN 0.021 nan 8.230 nan 0.000 0.432 113 K N 0.586 121.097 120.400 0.185 0.000 2.026 113 K HA -0.134 4.196 4.320 0.016 0.000 0.208 113 K C 2.034 178.773 176.600 0.232 0.000 1.048 113 K CA 1.673 58.123 56.287 0.272 0.000 0.929 113 K CB -0.481 32.105 32.500 0.144 0.000 0.713 113 K HN 0.223 nan 8.250 nan 0.000 0.439 114 A N 0.682 123.607 122.820 0.174 0.000 1.883 114 A HA -0.198 4.131 4.320 0.016 0.000 0.217 114 A C 2.231 179.900 177.584 0.142 0.000 1.186 114 A CA 2.117 54.232 52.037 0.130 0.000 0.624 114 A CB -0.655 18.407 19.000 0.103 0.000 0.822 114 A HN 0.321 nan 8.150 nan 0.000 0.444 115 R N -0.056 120.571 120.500 0.211 0.000 2.096 115 R HA -0.046 4.303 4.340 0.016 0.000 0.235 115 R C 2.158 178.550 176.300 0.153 0.000 1.127 115 R CA 1.797 58.024 56.100 0.211 0.000 0.968 115 R CB -1.326 29.202 30.300 0.379 0.000 0.861 115 R HN 0.429 nan 8.270 nan 0.000 0.440 116 G N 0.222 109.136 108.800 0.191 0.000 2.433 116 G HA2 -0.246 3.724 3.960 0.016 0.000 0.216 116 G HA3 -0.246 3.724 3.960 0.016 0.000 0.216 116 G C 1.000 175.884 174.900 -0.026 0.000 1.186 116 G CA 0.968 46.088 45.100 0.033 0.000 0.779 116 G HN 0.336 nan 8.290 nan 0.000 0.543 117 D N 1.150 121.571 120.400 0.034 0.000 2.149 117 D HA -0.076 4.573 4.640 0.016 0.000 0.198 117 D C 2.765 179.052 176.300 -0.023 0.000 0.990 117 D CA 1.268 55.267 54.000 -0.001 0.000 0.839 117 D CB -0.393 40.425 40.800 0.030 0.000 0.948 117 D HN 0.333 nan 8.370 nan 0.000 0.460 118 A N 0.392 123.213 122.820 0.001 0.000 1.969 118 A HA -0.040 4.290 4.320 0.016 0.000 0.218 118 A C 2.252 179.804 177.584 -0.053 0.000 1.169 118 A CA 0.664 52.694 52.037 -0.013 0.000 0.635 118 A CB -0.475 18.536 19.000 0.019 0.000 0.810 118 A HN 0.204 nan 8.150 nan 0.000 0.445 119 L N -1.388 119.800 121.223 -0.058 0.000 2.567 119 L HA 0.213 4.563 4.340 0.016 0.000 0.225 119 L C 1.530 178.302 176.870 -0.163 0.000 1.119 119 L CA 0.514 55.293 54.840 -0.101 0.000 0.871 119 L CB -0.039 41.982 42.059 -0.064 0.000 1.036 119 L HN 0.555 nan 8.230 nan 0.000 0.459 120 G N 0.907 109.614 108.800 -0.156 0.000 2.160 120 G HA2 -0.255 3.715 3.960 0.016 0.000 0.244 120 G HA3 -0.255 3.715 3.960 0.016 0.000 0.244 120 G C -0.128 174.644 174.900 -0.214 0.000 1.022 120 G CA -0.083 44.907 45.100 -0.183 0.000 0.741 120 G HN 0.218 nan 8.290 nan 0.000 0.508 121 L N -0.388 120.695 121.223 -0.234 0.000 2.342 121 L HA 0.837 5.187 4.340 0.016 0.000 0.271 121 L C 0.988 177.599 176.870 -0.433 0.000 1.008 121 L CA -0.543 54.101 54.840 -0.327 0.000 0.818 121 L CB 2.006 43.859 42.059 -0.343 0.000 1.296 121 L HN 0.227 nan 8.230 nan 0.000 0.427 122 G N 0.308 108.825 108.800 -0.471 0.000 2.932 122 G HA2 0.728 4.698 3.960 0.016 0.000 0.283 122 G HA3 0.728 4.698 3.960 0.016 0.000 0.283 122 G C -1.600 172.888 174.900 -0.688 0.000 1.336 122 G CA -0.393 44.433 45.100 -0.457 0.000 1.056 122 G HN 0.250 nan 8.290 nan 0.000 0.522 123 F N 0.008 119.928 119.950 -0.050 0.000 2.507 123 F HA 0.379 4.915 4.527 0.016 0.000 0.325 123 F C 0.395 176.164 175.800 -0.053 0.000 1.116 123 F CA -0.854 57.125 58.000 -0.035 0.000 0.930 123 F CB 2.233 41.224 39.000 -0.016 0.000 1.146 123 F HN 0.370 nan 8.300 nan 0.000 0.447 124 D N 1.158 121.638 120.400 0.133 0.000 2.475 124 D HA 0.531 5.180 4.640 0.016 0.000 0.286 124 D C -0.127 176.207 176.300 0.057 0.000 1.205 124 D CA -0.297 53.742 54.000 0.065 0.000 1.092 124 D CB 1.396 42.240 40.800 0.074 0.000 1.147 124 D HN 0.613 nan 8.370 nan 0.000 0.575 125 A N 0.642 123.501 122.820 0.065 0.000 2.531 125 A HA 0.158 4.487 4.320 0.016 0.000 0.236 125 A C 0.587 178.229 177.584 0.098 0.000 1.062 125 A CA 0.129 52.191 52.037 0.043 0.000 0.760 125 A CB 0.061 19.174 19.000 0.189 0.000 0.995 125 A HN 0.419 nan 8.150 nan 0.000 0.501 126 M N 2.108 121.739 119.600 0.051 0.000 2.241 126 M HA 0.205 4.695 4.480 0.016 0.000 0.335 126 M C 0.002 176.330 176.300 0.047 0.000 1.122 126 M CA 0.167 55.515 55.300 0.080 0.000 1.164 126 M CB 0.255 32.926 32.600 0.118 0.000 1.459 126 M HN 0.663 nan 8.290 nan 0.000 0.461 127 N N 1.065 119.717 118.700 -0.080 0.000 2.448 127 N HA 0.279 5.028 4.740 0.016 0.000 0.279 127 N C -0.797 174.480 175.510 -0.389 0.000 1.025 127 N CA -0.198 52.671 53.050 -0.301 0.000 0.898 127 N CB 1.775 39.822 38.487 -0.734 0.000 1.303 127 N HN 0.642 nan 8.380 nan 0.000 0.495 128 S N 1.644 117.252 115.700 -0.153 0.000 2.632 128 S HA 0.332 4.812 4.470 0.016 0.000 0.267 128 S C 0.061 174.693 174.600 0.052 0.000 1.276 128 S CA -0.615 57.591 58.200 0.010 0.000 0.998 128 S CB 1.425 64.651 63.200 0.043 0.000 0.953 128 S HN 0.586 nan 8.310 nan 0.000 0.547 129 N N 0.467 119.200 118.700 0.055 0.000 2.607 129 N HA 0.227 4.976 4.740 0.016 0.000 0.271 129 N C -0.727 174.309 175.510 -0.791 0.000 1.142 129 N CA -0.360 52.360 53.050 -0.551 0.000 0.810 129 N CB 1.243 39.206 38.487 -0.873 0.000 1.306 129 N HN 0.828 nan 8.380 nan 0.000 0.536 130 T N 0.090 114.242 114.554 -0.669 0.000 3.355 130 T HA 0.241 4.601 4.350 0.016 0.000 0.276 130 T C 0.312 174.613 174.700 -0.664 0.000 1.003 130 T CA -0.505 61.025 62.100 -0.949 0.000 0.943 130 T CB -1.235 66.988 68.868 -1.076 0.000 1.158 130 T HN 0.273 nan 8.240 nan 0.000 0.513 131 F N 0.188 119.958 119.950 -0.300 0.000 2.683 131 F HA 0.668 5.205 4.527 0.016 0.000 0.306 131 F C 0.068 175.858 175.800 -0.016 0.000 1.102 131 F CA -1.133 56.756 58.000 -0.184 0.000 1.244 131 F CB -0.206 38.660 39.000 -0.224 0.000 1.029 131 F HN 0.311 nan 8.300 nan 0.000 0.545 132 S N -1.305 114.337 115.700 -0.098 0.000 2.565 132 S HA 0.480 4.959 4.470 0.016 0.000 0.269 132 S C -1.737 172.888 174.600 0.042 0.000 1.153 132 S CA -0.961 57.257 58.200 0.029 0.000 0.835 132 S CB 2.075 65.290 63.200 0.025 0.000 1.122 132 S HN 0.029 nan 8.310 nan 0.000 0.462 133 D N 1.062 121.484 120.400 0.037 0.000 2.193 133 D HA 0.704 5.353 4.640 0.016 0.000 0.249 133 D C 0.048 176.329 176.300 -0.031 0.000 1.034 133 D CA -0.065 53.920 54.000 -0.026 0.000 0.902 133 D CB 1.773 42.530 40.800 -0.072 0.000 1.182 133 D HN 0.861 nan 8.370 nan 0.000 0.436 134 A N 2.148 124.932 122.820 -0.060 0.000 2.294 134 A HA 0.654 4.984 4.320 0.016 0.000 0.330 134 A C -2.424 175.139 177.584 -0.035 0.000 1.133 134 A CA -1.457 50.561 52.037 -0.032 0.000 0.836 134 A CB 0.388 19.365 19.000 -0.038 0.000 1.190 134 A HN 0.312 nan 8.150 nan 0.000 0.492 135 P HA 0.273 nan 4.420 nan 0.000 0.264 135 P C 0.938 178.219 177.300 -0.031 0.000 1.193 135 P CA 1.910 65.001 63.100 -0.016 0.000 0.763 135 P CB 0.548 32.250 31.700 0.003 0.000 0.810 136 G N 1.676 110.449 108.800 -0.045 0.000 2.168 136 G HA2 -0.325 3.644 3.960 0.016 0.000 0.263 136 G HA3 -0.325 3.644 3.960 0.016 0.000 0.263 136 G C 0.301 175.150 174.900 -0.085 0.000 0.977 136 G CA 0.021 45.087 45.100 -0.057 0.000 0.659 136 G HN 0.677 nan 8.290 nan 0.000 0.533 137 Q N 0.077 119.815 119.800 -0.104 0.000 2.300 137 Q HA 0.539 4.889 4.340 0.016 0.000 0.280 137 Q C 1.769 177.648 176.000 -0.202 0.000 1.033 137 Q CA 0.647 56.358 55.803 -0.152 0.000 0.903 137 Q CB 0.675 29.296 28.738 -0.196 0.000 1.195 137 Q HN 0.701 nan 8.270 nan 0.000 0.386 138 A N 5.306 127.980 122.820 -0.243 0.000 1.873 138 A HA -0.091 4.239 4.320 0.016 0.000 0.215 138 A C 0.291 177.531 177.584 -0.573 0.000 1.186 138 A CA 1.089 52.885 52.037 -0.401 0.000 0.616 138 A CB -0.115 18.612 19.000 -0.455 0.000 0.823 138 A HN 0.820 nan 8.150 nan 0.000 0.442 139 H N -0.718 118.211 119.070 -0.234 0.000 2.495 139 H HA 0.444 5.010 4.556 0.016 0.000 0.348 139 H C -0.589 174.476 175.328 -0.438 0.000 1.113 139 H CA -0.460 55.420 56.048 -0.281 0.000 1.195 139 H CB 1.508 31.101 29.762 -0.282 0.000 1.521 139 H HN 0.272 nan 8.280 nan 0.000 0.509 140 S N 1.522 117.104 115.700 -0.197 0.000 2.580 140 S HA 0.086 4.565 4.470 0.016 0.000 0.274 140 S C 0.091 174.568 174.600 -0.204 0.000 1.329 140 S CA -0.398 57.661 58.200 -0.235 0.000 1.036 140 S CB 0.245 63.392 63.200 -0.088 0.000 0.919 140 S HN 0.451 nan 8.310 nan 0.000 0.515 141 Y N 2.641 122.937 120.300 -0.007 0.000 2.532 141 Y HA 0.298 4.857 4.550 0.016 0.000 0.283 141 Y C 1.807 177.719 175.900 0.020 0.000 1.181 141 Y CA -0.440 57.676 58.100 0.026 0.000 1.256 141 Y CB -0.398 38.043 38.460 -0.031 0.000 1.112 141 Y HN 0.729 nan 8.280 nan 0.000 0.521 142 K N -0.011 120.417 120.400 0.047 0.000 2.074 142 K HA -0.225 4.105 4.320 0.016 0.000 0.209 142 K C 0.293 176.744 176.600 -0.248 0.000 1.048 142 K CA 1.917 58.092 56.287 -0.187 0.000 0.926 142 K CB -0.188 32.044 32.500 -0.447 0.000 0.713 142 K HN 0.304 nan 8.250 nan 0.000 0.444 143 Y N -0.111 120.298 120.300 0.181 0.000 2.571 143 Y HA 0.334 4.893 4.550 0.016 0.000 0.275 143 Y C 0.639 176.540 175.900 0.001 0.000 1.179 143 Y CA 0.181 58.304 58.100 0.039 0.000 1.242 143 Y CB 0.931 39.337 38.460 -0.090 0.000 1.126 143 Y HN 0.328 nan 8.280 nan 0.000 0.524 144 G N -0.646 108.316 108.800 0.270 0.000 2.371 144 G HA2 0.184 4.153 3.960 0.016 0.000 0.663 144 G HA3 0.184 4.153 3.960 0.016 0.000 0.663 144 G C 0.033 175.157 174.900 0.373 0.000 1.311 144 G CA -0.241 44.995 45.100 0.226 0.000 0.985 144 G HN 0.314 nan 8.290 nan 0.000 0.566 145 S N -1.294 114.519 115.700 0.188 0.000 4.163 145 S HA 0.349 4.829 4.470 0.016 0.000 0.164 145 S C 2.037 176.695 174.600 0.097 0.000 0.896 145 S CA 0.603 58.861 58.200 0.098 0.000 1.125 145 S CB -0.241 62.700 63.200 -0.433 0.000 1.698 145 S HN 0.941 nan 8.310 nan 0.000 0.817 146 L N 2.828 124.054 121.223 0.005 0.000 2.265 146 L HA 0.055 4.404 4.340 0.016 0.000 0.215 146 L C 2.155 179.072 176.870 0.078 0.000 1.117 146 L CA 1.475 56.316 54.840 0.001 0.000 0.782 146 L CB -0.511 41.492 42.059 -0.094 0.000 0.914 146 L HN 0.711 nan 8.230 nan 0.000 0.441 147 S N -3.207 112.587 115.700 0.156 0.000 2.593 147 S HA 0.048 4.528 4.470 0.016 0.000 0.236 147 S C 0.661 175.355 174.600 0.157 0.000 0.991 147 S CA -0.612 57.694 58.200 0.176 0.000 0.963 147 S CB -0.298 63.035 63.200 0.222 0.000 0.865 147 S HN 0.297 nan 8.310 nan 0.000 0.488 148 H N 2.958 122.080 119.070 0.086 0.000 2.897 148 H HA 0.062 4.628 4.556 0.016 0.000 0.347 148 H C 1.648 177.009 175.328 0.055 0.000 1.068 148 H CA 1.645 57.748 56.048 0.092 0.000 1.426 148 H CB 1.500 31.329 29.762 0.112 0.000 1.410 148 H HN 0.462 nan 8.280 nan 0.000 0.597 149 T N 1.157 115.739 114.554 0.046 0.000 2.881 149 T HA -0.191 4.169 4.350 0.016 0.000 0.270 149 T C 0.926 175.735 174.700 0.183 0.000 1.068 149 T CA 0.854 63.005 62.100 0.084 0.000 1.131 149 T CB -0.103 68.752 68.868 -0.022 0.000 0.871 149 T HN 0.456 nan 8.240 nan 0.000 0.479 150 N N 1.000 119.954 118.700 0.425 0.000 2.408 150 N HA 0.544 5.294 4.740 0.016 0.000 0.257 150 N C 1.123 176.628 175.510 -0.009 0.000 1.064 150 N CA 0.322 53.450 53.050 0.130 0.000 0.952 150 N CB 1.040 39.529 38.487 0.004 0.000 1.093 150 N HN 0.206 nan 8.380 nan 0.000 0.490 151 A N 4.094 126.897 122.820 -0.030 0.000 1.917 151 A HA -0.198 4.132 4.320 0.016 0.000 0.219 151 A C 2.114 179.631 177.584 -0.112 0.000 1.182 151 A CA 2.105 54.112 52.037 -0.050 0.000 0.633 151 A CB -1.255 17.722 19.000 -0.038 0.000 0.819 151 A HN 0.784 nan 8.150 nan 0.000 0.448 152 A N -1.368 121.332 122.820 -0.200 0.000 1.972 152 A HA -0.078 4.252 4.320 0.016 0.000 0.219 152 A C 2.271 179.618 177.584 -0.395 0.000 1.169 152 A CA 2.285 54.144 52.037 -0.296 0.000 0.635 152 A CB -1.105 17.640 19.000 -0.425 0.000 0.810 152 A HN 0.465 nan 8.150 nan 0.000 0.446 153 T N -0.473 113.799 114.554 -0.471 0.000 2.812 153 T HA -0.079 4.281 4.350 0.016 0.000 0.264 153 T C 2.047 176.716 174.700 -0.053 0.000 1.042 153 T CA 1.281 63.177 62.100 -0.340 0.000 1.140 153 T CB -0.187 68.317 68.868 -0.607 0.000 0.870 153 T HN 0.528 nan 8.240 nan 0.000 0.445 154 R N 1.196 121.675 120.500 -0.035 0.000 2.075 154 R HA 0.067 4.416 4.340 0.016 0.000 0.232 154 R C 2.844 179.147 176.300 0.005 0.000 1.126 154 R CA 1.240 57.352 56.100 0.020 0.000 0.963 154 R CB -0.517 29.793 30.300 0.017 0.000 0.858 154 R HN 0.345 nan 8.270 nan 0.000 0.435 155 A N 1.347 124.155 122.820 -0.020 0.000 1.908 155 A HA -0.262 4.067 4.320 0.016 0.000 0.218 155 A C 2.152 179.748 177.584 0.021 0.000 1.181 155 A CA 1.535 53.564 52.037 -0.012 0.000 0.627 155 A CB -0.569 18.417 19.000 -0.024 0.000 0.818 155 A HN 0.405 nan 8.150 nan 0.000 0.445 156 Q N -0.577 119.251 119.800 0.047 0.000 2.124 156 Q HA -0.116 4.233 4.340 0.016 0.000 0.202 156 Q C 2.129 178.226 176.000 0.162 0.000 0.977 156 Q CA 1.546 57.410 55.803 0.103 0.000 0.850 156 Q CB -0.327 28.486 28.738 0.125 0.000 0.901 156 Q HN 0.597 nan 8.270 nan 0.000 0.429 157 A N -0.040 122.885 122.820 0.176 0.000 1.930 157 A HA -0.092 4.238 4.320 0.016 0.000 0.217 157 A C 2.181 179.802 177.584 0.061 0.000 1.175 157 A CA 1.300 53.409 52.037 0.120 0.000 0.627 157 A CB -0.554 18.445 19.000 -0.001 0.000 0.815 157 A HN 0.295 nan 8.150 nan 0.000 0.443 158 V N 0.070 119.996 119.914 0.021 0.000 2.295 158 V HA -0.226 3.903 4.120 0.016 0.000 0.246 158 V C 2.622 178.706 176.094 -0.016 0.000 1.049 158 V CA 2.374 64.662 62.300 -0.021 0.000 1.024 158 V CB -0.662 31.139 31.823 -0.037 0.000 0.648 158 V HN 0.682 nan 8.190 nan 0.000 0.447 159 E N -0.026 120.181 120.200 0.012 0.000 2.118 159 E HA -0.261 4.098 4.350 0.016 0.000 0.195 159 E C 2.214 178.818 176.600 0.006 0.000 0.992 159 E CA 1.728 58.130 56.400 0.002 0.000 0.804 159 E CB -0.520 29.193 29.700 0.022 0.000 0.741 159 E HN 0.757 nan 8.360 nan 0.000 0.458 160 H N 0.090 119.147 119.070 -0.022 0.000 2.353 160 H HA -0.072 4.493 4.556 0.016 0.000 0.300 160 H C 1.672 176.964 175.328 -0.060 0.000 1.090 160 H CA 1.634 57.663 56.048 -0.031 0.000 1.327 160 H CB 0.011 29.766 29.762 -0.013 0.000 1.383 160 H HN 0.193 nan 8.280 nan 0.000 0.508 161 N N 0.719 119.295 118.700 -0.208 0.000 2.166 161 N HA -0.119 4.630 4.740 0.016 0.000 0.186 161 N C 2.326 177.695 175.510 -0.235 0.000 1.019 161 N CA 0.995 53.896 53.050 -0.247 0.000 0.856 161 N CB -0.038 38.385 38.487 -0.108 0.000 0.993 161 N HN 0.397 nan 8.380 nan 0.000 0.426 162 L N 1.130 122.242 121.223 -0.184 0.000 2.141 162 L HA -0.118 4.232 4.340 0.016 0.000 0.209 162 L C 2.444 179.191 176.870 -0.204 0.000 1.094 162 L CA 0.966 55.693 54.840 -0.189 0.000 0.763 162 L CB -0.370 41.603 42.059 -0.143 0.000 0.908 162 L HN 0.223 nan 8.230 nan 0.000 0.437 163 E N -0.194 119.888 120.200 -0.198 0.000 2.106 163 E HA -0.224 4.136 4.350 0.016 0.000 0.192 163 E C 2.334 178.814 176.600 -0.199 0.000 0.984 163 E CA 1.410 57.705 56.400 -0.174 0.000 0.806 163 E CB 0.033 29.650 29.700 -0.139 0.000 0.750 163 E HN 0.526 nan 8.360 nan 0.000 0.458 164 C N 0.364 119.497 119.300 -0.280 0.000 2.425 164 C HA -0.090 4.379 4.460 0.016 0.000 0.277 164 C C 2.506 177.431 174.990 -0.109 0.000 1.280 164 C CA 0.393 59.286 59.018 -0.207 0.000 1.744 164 C CB -0.803 26.785 27.740 -0.253 0.000 1.989 164 C HN 0.496 nan 8.230 nan 0.000 0.491 165 I N 0.516 120.963 120.570 -0.205 0.000 2.252 165 I HA -0.147 4.032 4.170 0.016 0.000 0.245 165 I C 2.588 178.507 176.117 -0.330 0.000 1.102 165 I CA 1.223 62.280 61.300 -0.404 0.000 1.385 165 I CB -0.534 37.095 38.000 -0.618 0.000 1.064 165 I HN 0.308 nan 8.210 nan 0.000 0.414 166 E N 0.992 121.053 120.200 -0.231 0.000 2.058 166 E HA -0.194 4.166 4.350 0.016 0.000 0.194 166 E C 2.276 178.826 176.600 -0.083 0.000 0.997 166 E CA 1.404 57.708 56.400 -0.159 0.000 0.801 166 E CB -0.303 29.320 29.700 -0.128 0.000 0.746 166 E HN 0.513 nan 8.360 nan 0.000 0.450 167 I N 0.591 121.122 120.570 -0.065 0.000 2.226 167 I HA -0.208 3.971 4.170 0.016 0.000 0.245 167 I C 2.480 178.595 176.117 -0.002 0.000 1.100 167 I CA 1.368 62.642 61.300 -0.043 0.000 1.374 167 I CB -0.575 37.393 38.000 -0.054 0.000 1.057 167 I HN 0.125 nan 8.210 nan 0.000 0.413 168 G N 0.844 109.708 108.800 0.107 0.000 2.418 168 G HA2 -0.224 3.745 3.960 0.016 0.000 0.217 168 G HA3 -0.224 3.745 3.960 0.016 0.000 0.217 168 G C 1.711 176.816 174.900 0.341 0.000 1.158 168 G CA 0.513 45.780 45.100 0.279 0.000 0.771 168 G HN 0.317 nan 8.290 nan 0.000 0.545 169 K N 0.624 121.214 120.400 0.315 0.000 2.147 169 K HA 0.011 4.340 4.320 0.016 0.000 0.205 169 K C 2.777 179.447 176.600 0.117 0.000 1.049 169 K CA 0.968 57.400 56.287 0.242 0.000 0.936 169 K CB -0.164 32.353 32.500 0.027 0.000 0.722 169 K HN 0.299 nan 8.250 nan 0.000 0.446 170 A N 1.548 124.398 122.820 0.050 0.000 2.119 170 A HA -0.037 4.293 4.320 0.016 0.000 0.216 170 A C 1.899 179.485 177.584 0.004 0.000 1.152 170 A CA 0.791 52.837 52.037 0.015 0.000 0.708 170 A CB -0.455 18.538 19.000 -0.013 0.000 0.805 170 A HN 0.456 nan 8.150 nan 0.000 0.460 171 I N -6.273 114.285 120.570 -0.021 0.000 4.082 171 I HA 0.526 4.706 4.170 0.016 0.000 0.337 171 I C 1.058 177.233 176.117 0.097 0.000 1.352 171 I CA 0.526 61.791 61.300 -0.059 0.000 1.097 171 I CB 0.416 38.136 38.000 -0.466 0.000 1.048 171 I HN 0.275 nan 8.210 nan 0.000 0.393 172 G N 1.675 110.533 108.800 0.097 0.000 2.159 172 G HA2 -0.264 3.705 3.960 0.016 0.000 0.227 172 G HA3 -0.264 3.705 3.960 0.016 0.000 0.227 172 G C 0.275 175.195 174.900 0.034 0.000 0.986 172 G CA 0.238 45.396 45.100 0.097 0.000 0.651 172 G HN 0.554 nan 8.290 nan 0.000 0.523 173 S N -0.201 115.501 115.700 0.003 0.000 2.592 173 S HA 0.609 5.088 4.470 0.016 0.000 0.271 173 S C 0.924 175.115 174.600 -0.682 0.000 1.326 173 S CA 0.190 58.261 58.200 -0.215 0.000 1.024 173 S CB 0.742 63.843 63.200 -0.165 0.000 0.921 173 S HN 0.195 nan 8.310 nan 0.000 0.527 174 K N 1.791 121.608 120.400 -0.971 0.000 2.592 174 K HA 0.482 4.811 4.320 0.016 0.000 0.203 174 K C -0.520 175.187 176.600 -1.487 0.000 1.070 174 K CA -0.057 55.348 56.287 -1.469 0.000 1.062 174 K CB 0.656 32.786 32.500 -0.617 0.000 0.814 174 K HN 0.602 nan 8.250 nan 0.000 0.502 175 A N 0.708 122.647 122.820 -1.469 0.000 2.608 175 A HA 0.662 4.991 4.320 0.016 0.000 0.292 175 A C -2.108 175.293 177.584 -0.304 0.000 1.066 175 A CA -0.734 50.881 52.037 -0.703 0.000 0.676 175 A CB 1.314 19.999 19.000 -0.525 0.000 1.277 175 A HN 0.102 nan 8.150 nan 0.000 0.413 176 L N 0.877 122.074 121.223 -0.044 0.000 2.376 176 L HA 0.765 5.114 4.340 0.016 0.000 0.275 176 L C -0.541 176.370 176.870 0.067 0.000 0.987 176 L CA 0.270 55.176 54.840 0.110 0.000 0.828 176 L CB 1.984 44.159 42.059 0.194 0.000 1.249 176 L HN 0.646 nan 8.230 nan 0.000 0.409 177 T N 4.589 119.234 114.554 0.153 0.000 2.767 177 T HA 0.592 4.951 4.350 0.016 0.000 0.284 177 T C -0.619 174.187 174.700 0.177 0.000 0.973 177 T CA -0.299 61.944 62.100 0.238 0.000 0.996 177 T CB 1.235 70.278 68.868 0.292 0.000 0.927 177 T HN 0.362 nan 8.240 nan 0.000 0.456 178 V N 4.515 124.549 119.914 0.199 0.000 2.350 178 V HA 0.466 4.596 4.120 0.016 0.000 0.285 178 V C -0.900 175.351 176.094 0.263 0.000 1.014 178 V CA -0.977 61.434 62.300 0.186 0.000 0.831 178 V CB 0.915 32.818 31.823 0.132 0.000 1.000 178 V HN 0.913 nan 8.190 nan 0.000 0.433 179 W N 8.303 129.673 121.300 0.116 0.000 2.683 179 W HA 0.817 5.486 4.660 0.016 0.000 0.329 179 W C -0.823 175.778 176.519 0.136 0.000 1.037 179 W CA -0.853 56.554 57.345 0.102 0.000 1.232 179 W CB 1.349 30.855 29.460 0.077 0.000 1.390 179 W HN 0.603 nan 8.180 nan 0.000 0.465 180 I N 2.728 122.730 120.570 -0.946 0.000 3.002 180 I HA 0.816 4.995 4.170 0.016 0.000 0.310 180 I C 0.749 176.080 176.117 -1.310 0.000 1.087 180 I CA -1.172 59.603 61.300 -0.875 0.000 1.017 180 I CB 2.121 39.925 38.000 -0.326 0.000 1.226 180 I HN 0.644 nan 8.210 nan 0.000 0.443 181 G N 1.070 109.356 108.800 -0.856 0.000 2.939 181 G HA2 0.051 4.020 3.960 0.016 0.000 0.210 181 G HA3 0.051 4.020 3.960 0.016 0.000 0.210 181 G C -0.002 174.713 174.900 -0.307 0.000 1.160 181 G CA -0.113 44.631 45.100 -0.593 0.000 0.770 181 G HN 0.733 nan 8.290 nan 0.000 0.543 182 D N 0.951 121.209 120.400 -0.237 0.000 2.752 182 D HA 0.388 5.037 4.640 0.016 0.000 0.225 182 D C 0.914 177.157 176.300 -0.094 0.000 1.104 182 D CA 1.862 55.800 54.000 -0.102 0.000 0.832 182 D CB 0.642 41.420 40.800 -0.037 0.000 1.161 182 D HN 0.408 nan 8.370 nan 0.000 0.505 183 G N 0.124 108.904 108.800 -0.033 0.000 2.336 183 G HA2 0.508 4.477 3.960 0.016 0.000 0.286 183 G HA3 0.508 4.477 3.960 0.016 0.000 0.286 183 G C -1.354 173.582 174.900 0.060 0.000 1.269 183 G CA -0.224 44.873 45.100 -0.005 0.000 0.873 183 G HN 0.733 nan 8.290 nan 0.000 0.494 184 S N -1.222 114.544 115.700 0.110 0.000 2.599 184 S HA 0.661 5.140 4.470 0.016 0.000 0.287 184 S C -0.251 174.448 174.600 0.166 0.000 1.105 184 S CA -0.762 57.546 58.200 0.181 0.000 0.899 184 S CB 2.281 65.653 63.200 0.287 0.000 1.100 184 S HN 0.415 nan 8.310 nan 0.000 0.482 185 N N -0.433 118.317 118.700 0.082 0.000 2.220 185 N HA 0.408 5.158 4.740 0.016 0.000 0.195 185 N C -1.435 173.772 175.510 -0.506 0.000 1.123 185 N CA 0.210 53.155 53.050 -0.175 0.000 0.874 185 N CB 0.020 38.296 38.487 -0.351 0.000 0.995 185 N HN 0.582 nan 8.380 nan 0.000 0.498 186 F N -0.064 119.954 119.950 0.115 0.000 2.578 186 F HA 0.461 4.998 4.527 0.016 0.000 0.311 186 F C -2.281 173.306 175.800 -0.355 0.000 1.094 186 F CA -2.512 55.419 58.000 -0.115 0.000 0.923 186 F CB 1.825 40.788 39.000 -0.061 0.000 1.230 186 F HN -0.298 nan 8.300 nan 0.000 0.450 187 P HA 0.256 nan 4.420 nan 0.000 0.268 187 P C 0.672 177.852 177.300 -0.200 0.000 1.205 187 P CA 1.120 63.843 63.100 -0.629 0.000 0.771 187 P CB 0.834 32.207 31.700 -0.545 0.000 0.858 188 G N 2.119 110.820 108.800 -0.165 0.000 2.320 188 G HA2 -0.373 3.596 3.960 0.016 0.000 0.242 188 G HA3 -0.373 3.596 3.960 0.016 0.000 0.242 188 G C 1.318 176.165 174.900 -0.089 0.000 1.033 188 G CA 0.537 45.557 45.100 -0.134 0.000 0.620 188 G HN 0.567 nan 8.290 nan 0.000 0.517 189 Q N 0.672 120.464 119.800 -0.014 0.000 2.112 189 Q HA 0.036 4.385 4.340 0.016 0.000 0.206 189 Q C 0.927 176.924 176.000 -0.006 0.000 0.987 189 Q CA 1.877 57.698 55.803 0.030 0.000 0.858 189 Q CB -0.110 28.727 28.738 0.164 0.000 0.905 189 Q HN 0.573 nan 8.270 nan 0.000 0.420 190 S N 0.513 116.207 115.700 -0.010 0.000 2.566 190 S HA 0.294 4.773 4.470 0.016 0.000 0.298 190 S C -0.911 173.599 174.600 -0.150 0.000 1.083 190 S CA -0.922 57.263 58.200 -0.026 0.000 0.978 190 S CB 1.573 64.820 63.200 0.079 0.000 1.073 190 S HN 0.340 nan 8.310 nan 0.000 0.491 191 N N 1.889 120.532 118.700 -0.095 0.000 2.462 191 N HA 0.144 4.894 4.740 0.016 0.000 0.242 191 N C 0.368 175.881 175.510 0.005 0.000 1.010 191 N CA -0.326 52.648 53.050 -0.127 0.000 0.939 191 N CB 0.053 38.509 38.487 -0.052 0.000 1.127 191 N HN 0.384 nan 8.380 nan 0.000 0.509 192 F N 2.207 122.184 119.950 0.044 0.000 2.063 192 F HA -0.230 4.307 4.527 0.016 0.000 0.298 192 F C 2.439 178.272 175.800 0.056 0.000 1.105 192 F CA 1.398 59.413 58.000 0.025 0.000 1.215 192 F CB -1.247 37.751 39.000 -0.004 0.000 0.972 192 F HN 0.426 nan 8.300 nan 0.000 0.483 193 T N -0.163 114.549 114.554 0.264 0.000 2.812 193 T HA -0.112 4.247 4.350 0.016 0.000 0.264 193 T C 2.113 176.922 174.700 0.181 0.000 1.042 193 T CA 1.160 63.390 62.100 0.218 0.000 1.140 193 T CB -0.176 68.783 68.868 0.151 0.000 0.870 193 T HN 0.183 nan 8.240 nan 0.000 0.445 194 R N 0.997 121.568 120.500 0.119 0.000 2.096 194 R HA 0.061 4.411 4.340 0.016 0.000 0.235 194 R C 2.792 179.159 176.300 0.110 0.000 1.127 194 R CA 1.214 57.364 56.100 0.084 0.000 0.968 194 R CB -0.452 29.875 30.300 0.044 0.000 0.861 194 R HN 0.347 nan 8.270 nan 0.000 0.440 195 A N 0.859 123.764 122.820 0.142 0.000 1.933 195 A HA -0.182 4.147 4.320 0.016 0.000 0.218 195 A C 1.890 179.622 177.584 0.248 0.000 1.175 195 A CA 1.009 53.143 52.037 0.161 0.000 0.628 195 A CB -0.530 18.561 19.000 0.152 0.000 0.814 195 A HN 0.308 nan 8.150 nan 0.000 0.444 196 F N 1.104 121.095 119.950 0.067 0.000 2.186 196 F HA -0.048 4.488 4.527 0.015 0.000 0.299 196 F C 2.074 177.936 175.800 0.103 0.000 1.090 196 F CA 1.565 59.600 58.000 0.057 0.000 1.307 196 F CB -0.490 38.512 39.000 0.003 0.000 1.019 196 F HN 0.395 nan 8.300 nan 0.000 0.489 197 E N -0.175 120.051 120.200 0.045 0.000 2.077 197 E HA -0.210 4.149 4.350 0.016 0.000 0.193 197 E C 2.333 178.908 176.600 -0.040 0.000 0.989 197 E CA 1.193 57.546 56.400 -0.078 0.000 0.800 197 E CB -0.178 29.510 29.700 -0.021 0.000 0.746 197 E HN 0.411 nan 8.360 nan 0.000 0.452 198 R N -0.074 120.451 120.500 0.041 0.000 2.081 198 R HA -0.163 4.186 4.340 0.016 0.000 0.235 198 R C 2.367 178.698 176.300 0.051 0.000 1.131 198 R CA 1.412 57.538 56.100 0.043 0.000 0.960 198 R CB -0.469 29.875 30.300 0.074 0.000 0.856 198 R HN 0.272 nan 8.270 nan 0.000 0.436 199 Y N 1.808 122.104 120.300 -0.007 0.000 2.128 199 Y HA -0.208 4.351 4.550 0.015 0.000 0.284 199 Y C 1.988 177.844 175.900 -0.074 0.000 1.154 199 Y CA 1.509 59.610 58.100 0.002 0.000 1.149 199 Y CB -0.367 38.158 38.460 0.110 0.000 0.976 199 Y HN -0.064 nan 8.280 nan 0.000 0.505 200 L N -0.744 120.468 121.223 -0.018 0.000 2.042 200 L HA -0.251 4.099 4.340 0.016 0.000 0.210 200 L C 2.847 179.601 176.870 -0.193 0.000 1.076 200 L CA 1.713 56.447 54.840 -0.177 0.000 0.749 200 L CB -0.855 41.006 42.059 -0.331 0.000 0.893 200 L HN 0.279 nan 8.230 nan 0.000 0.432 201 S N -0.471 115.140 115.700 -0.148 0.000 2.368 201 S HA -0.144 4.335 4.470 0.016 0.000 0.224 201 S C 2.107 176.631 174.600 -0.126 0.000 1.029 201 S CA 1.167 59.296 58.200 -0.119 0.000 0.988 201 S CB -0.044 63.108 63.200 -0.081 0.000 0.838 201 S HN 0.434 nan 8.310 nan 0.000 0.462 202 A N 1.781 124.509 122.820 -0.153 0.000 1.898 202 A HA 0.037 4.367 4.320 0.016 0.000 0.216 202 A C 2.250 179.716 177.584 -0.196 0.000 1.181 202 A CA 1.481 53.424 52.037 -0.157 0.000 0.620 202 A CB -0.568 18.336 19.000 -0.160 0.000 0.819 202 A HN 0.536 nan 8.150 nan 0.000 0.442 203 M N -0.312 119.102 119.600 -0.310 0.000 2.213 203 M HA -0.098 4.391 4.480 0.016 0.000 0.263 203 M C 2.441 178.674 176.300 -0.112 0.000 1.062 203 M CA 1.397 56.541 55.300 -0.261 0.000 1.105 203 M CB -1.393 30.978 32.600 -0.381 0.000 1.385 203 M HN 0.506 nan 8.290 nan 0.000 0.417 204 A N 0.186 122.933 122.820 -0.121 0.000 1.933 204 A HA -0.171 4.158 4.320 0.016 0.000 0.218 204 A C 2.065 179.642 177.584 -0.011 0.000 1.175 204 A CA 1.595 53.589 52.037 -0.072 0.000 0.628 204 A CB -0.587 18.352 19.000 -0.103 0.000 0.814 204 A HN 0.571 nan 8.150 nan 0.000 0.444 205 E N -0.296 119.877 120.200 -0.046 0.000 2.072 205 E HA -0.133 4.226 4.350 0.016 0.000 0.191 205 E C 1.886 178.466 176.600 -0.034 0.000 0.985 205 E CA 1.187 57.564 56.400 -0.038 0.000 0.801 205 E CB -0.290 29.377 29.700 -0.056 0.000 0.750 205 E HN 0.699 nan 8.360 nan 0.000 0.452 206 I N 0.332 120.876 120.570 -0.044 0.000 2.226 206 I HA -0.287 3.893 4.170 0.016 0.000 0.245 206 I C 2.411 178.511 176.117 -0.028 0.000 1.100 206 I CA 1.118 62.384 61.300 -0.056 0.000 1.374 206 I CB -0.270 37.691 38.000 -0.065 0.000 1.057 206 I HN 0.129 nan 8.210 nan 0.000 0.413 207 Y N 1.841 122.082 120.300 -0.098 0.000 2.224 207 Y HA -0.306 4.253 4.550 0.015 0.000 0.289 207 Y C 2.589 178.441 175.900 -0.081 0.000 1.146 207 Y CA 1.829 59.882 58.100 -0.079 0.000 1.182 207 Y CB -0.157 38.263 38.460 -0.067 0.000 0.983 207 Y HN 0.005 nan 8.280 nan 0.000 0.524 208 K N -0.570 119.891 120.400 0.102 0.000 2.097 208 K HA -0.099 4.230 4.320 0.016 0.000 0.206 208 K C 1.865 178.415 176.600 -0.083 0.000 1.049 208 K CA 1.370 57.674 56.287 0.027 0.000 0.933 208 K CB -0.564 31.946 32.500 0.016 0.000 0.717 208 K HN 0.402 nan 8.250 nan 0.000 0.442 209 G N 0.692 109.422 108.800 -0.118 0.000 3.141 209 G HA2 0.066 4.036 3.960 0.016 0.000 0.218 209 G HA3 0.066 4.036 3.960 0.016 0.000 0.218 209 G C -0.151 174.593 174.900 -0.260 0.000 1.170 209 G CA -0.403 44.595 45.100 -0.170 0.000 0.769 209 G HN 0.160 nan 8.290 nan 0.000 0.546 210 L N 1.593 122.639 121.223 -0.294 0.000 2.319 210 L HA 0.463 4.812 4.340 0.016 0.000 0.280 210 L C -2.144 174.513 176.870 -0.356 0.000 1.099 210 L CA -1.902 52.715 54.840 -0.371 0.000 0.828 210 L CB 1.101 42.914 42.059 -0.409 0.000 1.150 210 L HN -0.167 nan 8.230 nan 0.000 0.442 211 P HA 0.048 nan 4.420 nan 0.000 0.268 211 P C -0.484 176.745 177.300 -0.118 0.000 1.208 211 P CA -0.014 62.908 63.100 -0.297 0.000 0.777 211 P CB 0.520 31.938 31.700 -0.470 0.000 0.875 212 D N 0.553 120.912 120.400 -0.068 0.000 2.352 212 D HA -0.073 4.576 4.640 0.016 0.000 0.232 212 D C 0.560 176.882 176.300 0.036 0.000 1.055 212 D CA 0.811 54.794 54.000 -0.029 0.000 0.891 212 D CB -0.179 40.606 40.800 -0.025 0.000 0.897 212 D HN 0.439 nan 8.370 nan 0.000 0.529 213 D N -1.775 118.693 120.400 0.113 0.000 2.513 213 D HA -0.021 4.629 4.640 0.016 0.000 0.222 213 D C 0.060 176.480 176.300 0.200 0.000 1.210 213 D CA -0.437 53.646 54.000 0.138 0.000 0.825 213 D CB -0.445 40.435 40.800 0.134 0.000 1.037 213 D HN -0.018 nan 8.370 nan 0.000 0.506 214 W N 1.179 122.408 121.300 -0.118 0.000 2.655 214 W HA 0.545 5.216 4.660 0.018 0.000 0.358 214 W C 0.292 176.687 176.519 -0.205 0.000 1.100 214 W CA -0.684 56.567 57.345 -0.157 0.000 1.195 214 W CB 1.434 30.788 29.460 -0.178 0.000 1.403 214 W HN -0.422 nan 8.180 nan 0.000 0.589 215 K N 1.241 121.580 120.400 -0.102 0.000 2.395 215 K HA 0.657 4.986 4.320 0.016 0.000 0.247 215 K C -1.781 174.574 176.600 -0.408 0.000 0.973 215 K CA -1.297 54.820 56.287 -0.283 0.000 0.828 215 K CB 2.411 34.638 32.500 -0.455 0.000 1.272 215 K HN 0.233 nan 8.250 nan 0.000 0.439 216 L N 2.758 123.793 121.223 -0.313 0.000 2.343 216 L HA 0.483 4.833 4.340 0.016 0.000 0.278 216 L C -1.740 175.083 176.870 -0.077 0.000 0.996 216 L CA -0.294 54.441 54.840 -0.176 0.000 0.831 216 L CB 0.586 42.663 42.059 0.031 0.000 1.232 216 L HN 0.370 nan 8.230 nan 0.000 0.413 217 F N 2.902 122.905 119.950 0.089 0.000 2.411 217 F HA 0.579 5.115 4.527 0.016 0.000 0.352 217 F C 0.585 176.439 175.800 0.090 0.000 1.123 217 F CA -0.901 57.140 58.000 0.067 0.000 1.044 217 F CB 1.564 40.573 39.000 0.015 0.000 1.135 217 F HN 0.519 nan 8.300 nan 0.000 0.461 218 S N 1.604 117.491 115.700 0.311 0.000 2.489 218 S HA 0.542 5.022 4.470 0.016 0.000 0.291 218 S C -0.622 174.108 174.600 0.216 0.000 1.151 218 S CA -0.891 57.471 58.200 0.270 0.000 1.082 218 S CB 2.015 65.395 63.200 0.300 0.000 1.019 218 S HN 0.690 nan 8.310 nan 0.000 0.492 219 E N 2.516 122.844 120.200 0.213 0.000 2.165 219 E HA 0.208 4.568 4.350 0.016 0.000 0.266 219 E C -0.377 176.356 176.600 0.222 0.000 0.889 219 E CA -0.771 55.711 56.400 0.137 0.000 0.756 219 E CB 0.632 30.401 29.700 0.115 0.000 1.131 219 E HN 0.922 nan 8.360 nan 0.000 0.411 220 H N 3.221 122.390 119.070 0.164 0.000 2.505 220 H HA 0.527 5.092 4.556 0.015 0.000 0.355 220 H C -0.873 174.554 175.328 0.165 0.000 1.179 220 H CA -0.707 55.411 56.048 0.115 0.000 1.343 220 H CB 1.449 31.242 29.762 0.053 0.000 1.501 220 H HN 0.381 nan 8.280 nan 0.000 0.569 221 K N 2.812 123.300 120.400 0.147 0.000 2.561 221 K HA 0.105 4.434 4.320 0.016 0.000 0.254 221 K C 0.614 177.185 176.600 -0.048 0.000 0.942 221 K CA -0.623 55.618 56.287 -0.076 0.000 0.818 221 K CB 2.719 35.078 32.500 -0.234 0.000 1.306 221 K HN 0.705 nan 8.250 nan 0.000 0.435 222 M N 3.185 122.760 119.600 -0.041 0.000 2.086 222 M HA -0.106 4.384 4.480 0.016 0.000 0.261 222 M C -0.378 176.006 176.300 0.141 0.000 1.067 222 M CA 1.709 57.052 55.300 0.072 0.000 1.116 222 M CB 0.128 32.851 32.600 0.206 0.000 1.348 222 M HN 0.620 nan 8.290 nan 0.000 0.407 223 Y N -2.498 117.762 120.300 -0.067 0.000 2.725 223 Y HA 0.517 5.076 4.550 0.016 0.000 0.333 223 Y C -1.093 174.761 175.900 -0.076 0.000 1.242 223 Y CA -1.776 56.285 58.100 -0.065 0.000 1.059 223 Y CB 0.300 38.787 38.460 0.044 0.000 1.306 223 Y HN 0.309 nan 8.280 nan 0.000 0.454 224 E N 1.635 121.759 120.200 -0.126 0.000 7.504 224 E HA -0.115 4.245 4.350 0.016 0.000 0.337 224 E C -2.369 174.146 176.600 -0.142 0.000 0.701 224 E CA 0.477 56.737 56.400 -0.233 0.000 1.302 224 E CB 0.200 29.853 29.700 -0.079 0.000 0.927 224 E HN 0.664 nan 8.360 nan 0.000 0.263 225 P HA -0.015 nan 4.420 nan 0.000 0.233 225 P C 0.227 176.997 177.300 -0.885 0.000 1.167 225 P CA 1.099 63.945 63.100 -0.425 0.000 0.770 225 P CB 0.218 31.828 31.700 -0.151 0.000 0.837 226 A N -0.192 122.274 122.820 -0.590 0.000 2.366 226 A HA 0.405 4.735 4.320 0.016 0.000 0.272 226 A C -0.055 177.216 177.584 -0.522 0.000 1.135 226 A CA -0.354 51.400 52.037 -0.473 0.000 0.804 226 A CB -0.313 18.569 19.000 -0.196 0.000 1.064 226 A HN -0.035 nan 8.150 nan 0.000 0.499 227 F N 1.117 121.098 119.950 0.052 0.000 2.653 227 F HA 0.202 4.738 4.527 0.016 0.000 0.304 227 F C 0.911 176.736 175.800 0.041 0.000 1.092 227 F CA 0.054 58.079 58.000 0.041 0.000 1.279 227 F CB -0.144 38.856 39.000 -0.000 0.000 1.044 227 F HN 0.804 nan 8.300 nan 0.000 0.564 228 Y N -0.095 120.239 120.300 0.057 0.000 2.817 228 Y HA 0.363 4.923 4.550 0.016 0.000 0.257 228 Y C 0.593 176.529 175.900 0.060 0.000 1.055 228 Y CA 0.335 58.465 58.100 0.050 0.000 1.319 228 Y CB 0.225 38.711 38.460 0.043 0.000 1.481 228 Y HN -0.145 nan 8.280 nan 0.000 0.471 229 S N -0.159 115.421 115.700 -0.200 0.000 2.564 229 S HA 0.754 5.234 4.470 0.016 0.000 0.274 229 S C -1.095 173.436 174.600 -0.115 0.000 1.124 229 S CA -0.382 57.658 58.200 -0.268 0.000 0.869 229 S CB 2.122 65.240 63.200 -0.137 0.000 1.105 229 S HN 0.118 nan 8.310 nan 0.000 0.472 230 T N 2.237 116.688 114.554 -0.171 0.000 2.881 230 T HA 0.412 4.771 4.350 0.016 0.000 0.290 230 T C 1.221 175.799 174.700 -0.202 0.000 1.000 230 T CA -0.617 61.393 62.100 -0.151 0.000 0.978 230 T CB 1.606 70.393 68.868 -0.135 0.000 0.997 230 T HN 0.525 nan 8.240 nan 0.000 0.443 231 V N 2.842 122.646 119.914 -0.183 0.000 2.231 231 V HA -0.094 4.035 4.120 0.016 0.000 0.248 231 V C 1.354 177.203 176.094 -0.408 0.000 1.054 231 V CA 1.524 63.673 62.300 -0.251 0.000 1.015 231 V CB -0.277 31.433 31.823 -0.188 0.000 0.638 231 V HN 0.731 nan 8.190 nan 0.000 0.444 232 V N 3.170 122.866 119.914 -0.363 0.000 2.125 232 V HA 0.114 4.244 4.120 0.016 0.000 0.263 232 V C 1.352 177.356 176.094 -0.149 0.000 1.365 232 V CA 0.053 62.170 62.300 -0.304 0.000 1.276 232 V CB 0.417 32.099 31.823 -0.234 0.000 1.350 232 V HN 0.648 nan 8.190 nan 0.000 0.487 233 Q N 1.972 121.650 119.800 -0.204 0.000 2.269 233 Q HA -0.017 4.333 4.340 0.016 0.000 0.201 233 Q C 0.176 176.148 176.000 -0.047 0.000 0.946 233 Q CA 1.491 57.217 55.803 -0.128 0.000 0.877 233 Q CB 0.440 29.055 28.738 -0.205 0.000 0.963 233 Q HN 0.780 nan 8.270 nan 0.000 0.472 234 D N -2.027 118.301 120.400 -0.121 0.000 2.759 234 D HA 0.033 4.683 4.640 0.016 0.000 0.321 234 D C 0.813 176.842 176.300 -0.452 0.000 1.267 234 D CA -0.502 53.387 54.000 -0.186 0.000 0.933 234 D CB -0.899 39.823 40.800 -0.130 0.000 1.431 234 D HN 0.126 nan 8.370 nan 0.000 0.504 235 W N 0.587 121.427 121.300 -0.766 0.000 2.465 235 W HA 0.117 4.789 4.660 0.019 0.000 0.268 235 W C 1.004 177.396 176.519 -0.211 0.000 1.242 235 W CA 1.083 58.074 57.345 -0.590 0.000 1.248 235 W CB -1.219 28.008 29.460 -0.388 0.000 1.118 235 W HN 0.446 nan 8.180 nan 0.000 0.587 236 G N 1.538 109.719 108.800 -1.032 0.000 2.404 236 G HA2 -0.243 3.727 3.960 0.016 0.000 0.215 236 G HA3 -0.243 3.727 3.960 0.016 0.000 0.215 236 G C 1.507 176.150 174.900 -0.427 0.000 1.174 236 G CA 1.989 46.514 45.100 -0.958 0.000 0.780 236 G HN 0.285 nan 8.290 nan 0.000 0.537 237 T N 0.980 115.307 114.554 -0.378 0.000 2.777 237 T HA -0.129 4.230 4.350 0.016 0.000 0.266 237 T C 2.347 176.979 174.700 -0.114 0.000 1.040 237 T CA 1.280 63.187 62.100 -0.321 0.000 1.141 237 T CB -0.274 68.291 68.868 -0.505 0.000 0.868 237 T HN 0.235 nan 8.240 nan 0.000 0.444 238 N N 0.474 119.132 118.700 -0.071 0.000 2.166 238 N HA -0.114 4.635 4.740 0.016 0.000 0.186 238 N C 1.543 177.131 175.510 0.129 0.000 1.019 238 N CA 1.124 54.230 53.050 0.094 0.000 0.856 238 N CB -0.435 38.175 38.487 0.205 0.000 0.993 238 N HN 0.499 nan 8.380 nan 0.000 0.426 239 Y N 1.008 121.305 120.300 -0.005 0.000 2.200 239 Y HA -0.027 4.533 4.550 0.015 0.000 0.290 239 Y C 2.064 177.972 175.900 0.014 0.000 1.137 239 Y CA 1.311 59.421 58.100 0.016 0.000 1.163 239 Y CB -0.398 38.012 38.460 -0.083 0.000 0.988 239 Y HN 0.044 nan 8.280 nan 0.000 0.518 240 L N -0.454 120.718 121.223 -0.085 0.000 2.079 240 L HA -0.244 4.105 4.340 0.016 0.000 0.210 240 L C 2.377 179.213 176.870 -0.056 0.000 1.081 240 L CA 1.472 56.263 54.840 -0.081 0.000 0.752 240 L CB -0.589 41.546 42.059 0.128 0.000 0.896 240 L HN 0.281 nan 8.230 nan 0.000 0.433 241 I N -0.138 120.479 120.570 0.077 0.000 2.133 241 I HA -0.280 3.900 4.170 0.016 0.000 0.238 241 I C 2.857 178.969 176.117 -0.009 0.000 1.074 241 I CA 1.270 62.640 61.300 0.116 0.000 1.342 241 I CB -0.522 37.644 38.000 0.277 0.000 1.053 241 I HN 0.177 nan 8.210 nan 0.000 0.404 242 A N 0.075 122.884 122.820 -0.018 0.000 1.892 242 A HA -0.332 3.998 4.320 0.016 0.000 0.218 242 A C 2.235 179.732 177.584 -0.145 0.000 1.188 242 A CA 2.285 54.304 52.037 -0.030 0.000 0.631 242 A CB -0.777 18.245 19.000 0.037 0.000 0.822 242 A HN 0.453 nan 8.150 nan 0.000 0.447 243 Q N -0.601 118.994 119.800 -0.340 0.000 2.124 243 Q HA -0.104 4.245 4.340 0.016 0.000 0.202 243 Q C 2.050 177.920 176.000 -0.216 0.000 0.977 243 Q CA 2.452 58.047 55.803 -0.346 0.000 0.850 243 Q CB -0.773 27.576 28.738 -0.647 0.000 0.901 243 Q HN 0.611 nan 8.270 nan 0.000 0.429 244 T N 0.507 114.938 114.554 -0.205 0.000 2.777 244 T HA -0.041 4.319 4.350 0.016 0.000 0.266 244 T C 1.696 176.257 174.700 -0.231 0.000 1.040 244 T CA 1.198 63.190 62.100 -0.180 0.000 1.141 244 T CB -0.199 68.571 68.868 -0.164 0.000 0.868 244 T HN 0.206 nan 8.240 nan 0.000 0.444 245 L N 0.187 121.252 121.223 -0.263 0.000 2.017 245 L HA 0.188 4.537 4.340 0.016 0.000 0.208 245 L C 1.508 177.902 176.870 -0.794 0.000 1.073 245 L CA 0.973 55.525 54.840 -0.480 0.000 0.745 245 L CB -0.624 41.232 42.059 -0.338 0.000 0.894 245 L HN 0.523 nan 8.230 nan 0.000 0.432 246 G N -2.796 105.743 108.800 -0.435 0.000 2.369 246 G HA2 -0.001 3.969 3.960 0.016 0.000 0.307 246 G HA3 -0.001 3.969 3.960 0.016 0.000 0.307 246 G C -2.603 172.328 174.900 0.052 0.000 1.327 246 G CA -0.532 44.414 45.100 -0.256 0.000 0.963 246 G HN -0.246 nan 8.290 nan 0.000 0.590 247 P HA -0.057 nan 4.420 nan 0.000 0.217 247 P C 1.475 178.896 177.300 0.202 0.000 1.148 247 P CA 1.512 64.707 63.100 0.159 0.000 0.828 247 P CB 0.089 31.872 31.700 0.138 0.000 0.783 248 K N -1.230 119.351 120.400 0.301 0.000 2.487 248 K HA 0.229 4.559 4.320 0.016 0.000 0.192 248 K C 0.696 177.433 176.600 0.229 0.000 1.027 248 K CA -0.062 56.341 56.287 0.194 0.000 1.054 248 K CB 0.122 32.614 32.500 -0.013 0.000 0.824 248 K HN 0.080 nan 8.250 nan 0.000 0.510 249 A N 1.685 124.707 122.820 0.337 0.000 2.276 249 A HA 0.361 4.691 4.320 0.016 0.000 0.316 249 A C -0.510 177.208 177.584 0.223 0.000 1.229 249 A CA -0.452 51.743 52.037 0.262 0.000 0.851 249 A CB 0.646 19.781 19.000 0.225 0.000 1.165 249 A HN 0.100 nan 8.150 nan 0.000 0.513 250 Q N 0.290 120.268 119.800 0.297 0.000 2.615 250 Q HA 0.489 4.839 4.340 0.016 0.000 0.298 250 Q C -1.397 174.789 176.000 0.311 0.000 1.023 250 Q CA -0.834 55.158 55.803 0.315 0.000 0.768 250 Q CB 2.176 31.139 28.738 0.376 0.000 1.500 250 Q HN 0.771 nan 8.270 nan 0.000 0.441 251 C N 1.270 120.689 119.300 0.197 0.000 2.358 251 C HA 0.650 5.119 4.460 0.016 0.000 0.342 251 C C -0.248 174.700 174.990 -0.071 0.000 1.234 251 C CA -0.680 58.423 59.018 0.143 0.000 1.969 251 C CB -0.084 27.786 27.740 0.217 0.000 2.346 251 C HN 0.646 nan 8.230 nan 0.000 0.525 252 L N 3.142 124.296 121.223 -0.115 0.000 2.296 252 L HA 0.681 5.030 4.340 0.016 0.000 0.286 252 L C -0.765 175.903 176.870 -0.337 0.000 1.023 252 L CA -0.111 54.506 54.840 -0.372 0.000 0.812 252 L CB 1.062 42.874 42.059 -0.413 0.000 1.223 252 L HN 0.559 nan 8.230 nan 0.000 0.421 253 V N 4.263 123.923 119.914 -0.423 0.000 2.350 253 V HA 0.297 4.426 4.120 0.016 0.000 0.276 253 V C -0.390 175.557 176.094 -0.245 0.000 1.028 253 V CA -0.573 61.573 62.300 -0.256 0.000 0.860 253 V CB 1.231 32.953 31.823 -0.169 0.000 0.990 253 V HN 0.654 nan 8.190 nan 0.000 0.453 254 D N 4.411 124.607 120.400 -0.340 0.000 2.329 254 D HA 0.298 4.947 4.640 0.016 0.000 0.232 254 D C 1.143 177.351 176.300 -0.153 0.000 1.088 254 D CA -0.386 53.380 54.000 -0.389 0.000 0.835 254 D CB 1.744 41.932 40.800 -1.020 0.000 1.078 254 D HN 0.372 nan 8.370 nan 0.000 0.495 255 L N 2.928 124.155 121.223 0.006 0.000 2.051 255 L HA -0.174 4.175 4.340 0.016 0.000 0.214 255 L C 2.050 179.043 176.870 0.204 0.000 1.076 255 L CA 1.750 56.675 54.840 0.141 0.000 0.758 255 L CB -0.373 41.760 42.059 0.124 0.000 0.890 255 L HN 0.487 nan 8.230 nan 0.000 0.433 256 G N -2.588 106.269 108.800 0.096 0.000 3.181 256 G HA2 -0.056 3.913 3.960 0.016 0.000 0.219 256 G HA3 -0.056 3.913 3.960 0.016 0.000 0.219 256 G C 0.833 175.869 174.900 0.226 0.000 1.182 256 G CA -0.247 44.948 45.100 0.159 0.000 0.791 256 G HN 0.541 nan 8.290 nan 0.000 0.537 257 H N -0.213 118.801 119.070 -0.093 0.000 2.519 257 H HA 0.183 4.749 4.556 0.017 0.000 0.289 257 H C 0.010 175.113 175.328 -0.375 0.000 1.040 257 H CA -0.448 55.427 56.048 -0.289 0.000 1.165 257 H CB 0.399 29.911 29.762 -0.417 0.000 1.462 257 H HN 0.363 nan 8.280 nan 0.000 0.555 258 H N -0.125 119.071 119.070 0.210 0.000 2.710 258 H HA 0.440 5.006 4.556 0.017 0.000 0.361 258 H C 0.083 175.518 175.328 0.178 0.000 1.175 258 H CA -0.860 55.308 56.048 0.200 0.000 1.206 258 H CB 1.576 31.442 29.762 0.174 0.000 1.750 258 H HN 0.210 nan 8.280 nan 0.000 0.553 259 A N 2.176 125.162 122.820 0.278 0.000 2.466 259 A HA 0.190 4.519 4.320 0.016 0.000 0.238 259 A C -2.136 175.554 177.584 0.178 0.000 1.074 259 A CA -0.951 51.209 52.037 0.206 0.000 0.774 259 A CB -0.692 18.395 19.000 0.146 0.000 1.015 259 A HN 0.407 nan 8.150 nan 0.000 0.498 260 P HA 0.050 nan 4.420 nan 0.000 0.264 260 P C 0.061 177.413 177.300 0.087 0.000 1.183 260 P CA 0.671 63.840 63.100 0.114 0.000 0.763 260 P CB 0.223 31.982 31.700 0.099 0.000 0.807 261 N N -1.131 117.611 118.700 0.070 0.000 2.936 261 N HA -0.136 4.614 4.740 0.016 0.000 0.236 261 N C -0.370 175.164 175.510 0.040 0.000 0.930 261 N CA 1.158 54.237 53.050 0.047 0.000 0.966 261 N CB -2.234 36.278 38.487 0.041 0.000 1.090 261 N HN 0.385 nan 8.380 nan 0.000 0.592 262 T N 1.725 116.315 114.554 0.060 0.000 2.946 262 T HA -0.049 4.310 4.350 0.016 0.000 0.312 262 T C 0.818 175.505 174.700 -0.023 0.000 1.066 262 T CA 0.009 62.134 62.100 0.041 0.000 1.138 262 T CB 0.543 69.465 68.868 0.089 0.000 1.014 262 T HN 0.161 nan 8.240 nan 0.000 0.544 263 N N 3.000 121.671 118.700 -0.048 0.000 2.555 263 N HA 0.113 4.862 4.740 0.016 0.000 0.244 263 N C 1.042 176.453 175.510 -0.164 0.000 1.114 263 N CA -0.192 52.805 53.050 -0.088 0.000 0.963 263 N CB -0.037 38.405 38.487 -0.074 0.000 1.276 263 N HN 0.558 nan 8.380 nan 0.000 0.510 264 I N 1.895 122.346 120.570 -0.199 0.000 2.252 264 I HA -0.254 3.925 4.170 0.016 0.000 0.245 264 I C 2.230 178.205 176.117 -0.236 0.000 1.102 264 I CA 0.823 61.939 61.300 -0.306 0.000 1.385 264 I CB -0.051 37.766 38.000 -0.305 0.000 1.064 264 I HN 0.532 nan 8.210 nan 0.000 0.414 265 E N 1.500 121.595 120.200 -0.176 0.000 2.160 265 E HA -0.314 4.046 4.350 0.016 0.000 0.195 265 E C 2.097 178.592 176.600 -0.175 0.000 0.991 265 E CA 1.538 57.845 56.400 -0.155 0.000 0.810 265 E CB -0.705 28.897 29.700 -0.163 0.000 0.742 265 E HN 0.587 nan 8.360 nan 0.000 0.466 266 M N 0.776 120.256 119.600 -0.200 0.000 2.200 266 M HA -0.051 4.438 4.480 0.016 0.000 0.265 266 M C 2.280 178.361 176.300 -0.364 0.000 1.066 266 M CA 1.214 56.380 55.300 -0.222 0.000 1.127 266 M CB -0.036 32.456 32.600 -0.180 0.000 1.379 266 M HN 0.012 nan 8.290 nan 0.000 0.420 267 I N -0.345 119.930 120.570 -0.491 0.000 2.208 267 I HA -0.277 3.902 4.170 0.016 0.000 0.245 267 I C 2.218 177.998 176.117 -0.561 0.000 1.097 267 I CA 1.055 61.844 61.300 -0.852 0.000 1.363 267 I CB -0.497 37.022 38.000 -0.801 0.000 1.051 267 I HN 0.157 nan 8.210 nan 0.000 0.413 268 V N 1.113 120.855 119.914 -0.287 0.000 2.287 268 V HA -0.330 3.800 4.120 0.016 0.000 0.248 268 V C 2.737 178.753 176.094 -0.131 0.000 1.053 268 V CA 2.126 64.358 62.300 -0.113 0.000 1.027 268 V CB -1.027 30.841 31.823 0.075 0.000 0.646 268 V HN 0.514 nan 8.190 nan 0.000 0.447 269 A N -0.263 122.460 122.820 -0.161 0.000 1.902 269 A HA -0.197 4.132 4.320 0.016 0.000 0.217 269 A C 2.358 179.860 177.584 -0.136 0.000 1.181 269 A CA 1.498 53.450 52.037 -0.143 0.000 0.623 269 A CB -0.460 18.462 19.000 -0.130 0.000 0.818 269 A HN 0.405 nan 8.150 nan 0.000 0.443 270 R N -0.351 120.026 120.500 -0.205 0.000 2.073 270 R HA -0.068 4.281 4.340 0.016 0.000 0.234 270 R C 2.110 178.427 176.300 0.028 0.000 1.134 270 R CA 1.377 57.404 56.100 -0.121 0.000 0.952 270 R CB -1.072 28.971 30.300 -0.429 0.000 0.850 270 R HN 0.596 nan 8.270 nan 0.000 0.433 271 L N 0.304 121.476 121.223 -0.084 0.000 2.046 271 L HA -0.141 4.209 4.340 0.016 0.000 0.208 271 L C 2.482 179.401 176.870 0.082 0.000 1.077 271 L CA 1.088 55.977 54.840 0.081 0.000 0.747 271 L CB -0.415 41.666 42.059 0.036 0.000 0.896 271 L HN 0.107 nan 8.230 nan 0.000 0.432 272 I N -0.483 120.056 120.570 -0.052 0.000 2.179 272 I HA -0.339 3.840 4.170 0.016 0.000 0.242 272 I C 2.721 178.745 176.117 -0.155 0.000 1.088 272 I CA 1.384 62.561 61.300 -0.204 0.000 1.357 272 I CB -0.347 37.394 38.000 -0.433 0.000 1.051 272 I HN 0.385 nan 8.210 nan 0.000 0.409 273 Q N 0.930 120.669 119.800 -0.101 0.000 2.135 273 Q HA -0.207 4.143 4.340 0.016 0.000 0.204 273 Q C 1.448 177.268 176.000 -0.300 0.000 0.981 273 Q CA 1.866 57.558 55.803 -0.185 0.000 0.856 273 Q CB -0.013 28.640 28.738 -0.142 0.000 0.902 273 Q HN 0.488 nan 8.270 nan 0.000 0.425 274 F N -0.697 119.243 119.950 -0.016 0.000 2.639 274 F HA 0.331 4.868 4.527 0.018 0.000 0.300 274 F C 1.199 177.074 175.800 0.124 0.000 1.109 274 F CA 0.273 58.310 58.000 0.061 0.000 1.335 274 F CB 0.819 39.853 39.000 0.056 0.000 1.014 274 F HN 0.195 nan 8.300 nan 0.000 0.537 275 G N 0.829 109.719 108.800 0.150 0.000 2.258 275 G HA2 -0.325 3.645 3.960 0.016 0.000 0.274 275 G HA3 -0.325 3.645 3.960 0.016 0.000 0.274 275 G C 1.019 176.049 174.900 0.217 0.000 1.021 275 G CA 0.248 45.437 45.100 0.148 0.000 0.798 275 G HN 0.238 nan 8.290 nan 0.000 0.507 276 K N -0.926 119.630 120.400 0.260 0.000 2.478 276 K HA 0.282 4.611 4.320 0.016 0.000 0.205 276 K C 0.530 177.246 176.600 0.194 0.000 1.033 276 K CA -0.539 55.907 56.287 0.265 0.000 1.091 276 K CB 0.626 33.352 32.500 0.376 0.000 0.844 276 K HN 0.399 nan 8.250 nan 0.000 0.507 277 L N 1.126 122.440 121.223 0.153 0.000 2.334 277 L HA 0.300 4.649 4.340 0.016 0.000 0.286 277 L C 1.104 177.964 176.870 -0.017 0.000 1.108 277 L CA 0.205 55.068 54.840 0.039 0.000 0.875 277 L CB 0.734 42.851 42.059 0.097 0.000 1.246 277 L HN 0.202 nan 8.230 nan 0.000 0.439 278 G N 2.944 111.651 108.800 -0.156 0.000 2.426 278 G HA2 0.426 4.395 3.960 0.016 0.000 0.214 278 G HA3 0.426 4.395 3.960 0.016 0.000 0.214 278 G C 0.527 174.953 174.900 -0.790 0.000 1.156 278 G CA 0.651 45.560 45.100 -0.317 0.000 0.802 278 G HN 0.942 nan 8.290 nan 0.000 0.534 279 G N -1.850 106.424 108.800 -0.878 0.000 2.430 279 G HA2 0.480 4.449 3.960 0.016 0.000 0.300 279 G HA3 0.480 4.449 3.960 0.016 0.000 0.300 279 G C -1.971 172.396 174.900 -0.888 0.000 1.330 279 G CA -0.980 43.623 45.100 -0.830 0.000 0.813 279 G HN 0.021 nan 8.290 nan 0.000 0.487 280 F N -0.372 119.323 119.950 -0.425 0.000 2.577 280 F HA 0.603 5.138 4.527 0.014 0.000 0.318 280 F C 0.146 175.734 175.800 -0.353 0.000 1.065 280 F CA -0.554 57.133 58.000 -0.522 0.000 0.929 280 F CB 2.605 41.037 39.000 -0.947 0.000 1.237 280 F HN 0.362 nan 8.300 nan 0.000 0.468 281 H N 2.216 121.095 119.070 -0.319 0.000 2.762 281 H HA 0.346 4.911 4.556 0.015 0.000 0.310 281 H C -1.208 173.974 175.328 -0.243 0.000 1.004 281 H CA -0.724 55.203 56.048 -0.202 0.000 1.267 281 H CB 1.064 30.710 29.762 -0.193 0.000 1.437 281 H HN 0.343 nan 8.280 nan 0.000 0.498 282 F N 3.093 123.146 119.950 0.173 0.000 2.375 282 F HA 0.202 4.737 4.527 0.014 0.000 0.333 282 F C 0.498 176.336 175.800 0.064 0.000 1.104 282 F CA -0.254 57.814 58.000 0.114 0.000 1.149 282 F CB 1.121 40.196 39.000 0.124 0.000 1.190 282 F HN 0.715 nan 8.300 nan 0.000 0.533 283 N N -0.742 118.122 118.700 0.273 0.000 3.717 283 N HA 0.272 5.021 4.740 0.016 0.000 0.239 283 N C -2.238 173.360 175.510 0.148 0.000 1.388 283 N CA -0.980 52.167 53.050 0.161 0.000 0.828 283 N CB 0.865 39.405 38.487 0.089 0.000 1.468 283 N HN 0.326 nan 8.380 nan 0.000 0.445 284 D N -1.499 118.968 120.400 0.111 0.000 2.533 284 D HA 0.829 5.478 4.640 0.016 0.000 0.247 284 D C -1.144 175.206 176.300 0.082 0.000 1.056 284 D CA -0.034 54.025 54.000 0.098 0.000 1.054 284 D CB 2.054 42.907 40.800 0.089 0.000 1.400 284 D HN 0.837 nan 8.370 nan 0.000 0.533 285 S N -0.426 115.313 115.700 0.066 0.000 2.627 285 S HA 0.386 4.866 4.470 0.016 0.000 0.268 285 S C -0.134 174.457 174.600 -0.015 0.000 1.130 285 S CA -0.763 57.470 58.200 0.054 0.000 0.819 285 S CB 2.316 65.567 63.200 0.085 0.000 1.100 285 S HN 0.480 nan 8.310 nan 0.000 0.465 286 K N -1.074 119.267 120.400 -0.099 0.000 2.550 286 K HA 0.340 4.670 4.320 0.016 0.000 0.205 286 K C 0.123 176.422 176.600 -0.501 0.000 1.429 286 K CA -0.003 56.064 56.287 -0.367 0.000 0.997 286 K CB 0.190 32.315 32.500 -0.625 0.000 1.328 286 K HN 0.650 nan 8.250 nan 0.000 0.546 287 Y N -0.656 119.705 120.300 0.102 0.000 2.583 287 Y HA 0.405 4.965 4.550 0.017 0.000 0.270 287 Y C 1.509 177.505 175.900 0.161 0.000 1.113 287 Y CA 0.372 58.542 58.100 0.117 0.000 1.307 287 Y CB 0.076 38.600 38.460 0.108 0.000 1.369 287 Y HN 0.088 nan 8.280 nan 0.000 0.506 288 G N -0.995 108.005 108.800 0.333 0.000 3.356 288 G HA2 0.172 4.141 3.960 0.016 0.000 0.178 288 G HA3 0.172 4.141 3.960 0.016 0.000 0.178 288 G C -1.183 173.804 174.900 0.144 0.000 1.130 288 G CA -0.213 45.053 45.100 0.277 0.000 0.800 288 G HN -0.012 nan 8.290 nan 0.000 0.669 289 D N 0.653 121.075 120.400 0.038 0.000 2.741 289 D HA 0.231 4.880 4.640 0.016 0.000 0.233 289 D C 0.529 176.867 176.300 0.064 0.000 1.160 289 D CA -0.360 53.658 54.000 0.031 0.000 1.003 289 D CB 0.006 40.752 40.800 -0.089 0.000 1.064 289 D HN 0.125 nan 8.370 nan 0.000 0.503 290 D N 0.959 121.423 120.400 0.106 0.000 2.263 290 D HA -0.140 4.510 4.640 0.016 0.000 0.208 290 D C 0.323 176.668 176.300 0.075 0.000 0.971 290 D CA 0.539 54.608 54.000 0.115 0.000 0.867 290 D CB 0.019 40.909 40.800 0.151 0.000 0.929 290 D HN 0.410 nan 8.370 nan 0.000 0.492 291 D N -0.290 120.144 120.400 0.057 0.000 2.772 291 D HA -0.180 4.470 4.640 0.016 0.000 0.233 291 D C 0.055 176.358 176.300 0.004 0.000 1.143 291 D CA 0.356 54.369 54.000 0.021 0.000 0.700 291 D CB -1.351 39.446 40.800 -0.005 0.000 1.076 291 D HN 0.325 nan 8.370 nan 0.000 0.430 292 L N 0.065 121.317 121.223 0.048 0.000 2.468 292 L HA 0.202 4.551 4.340 0.016 0.000 0.254 292 L C 0.954 177.873 176.870 0.082 0.000 1.171 292 L CA -0.582 54.296 54.840 0.064 0.000 0.809 292 L CB 0.372 42.480 42.059 0.082 0.000 1.155 292 L HN -0.195 nan 8.230 nan 0.000 0.473 293 D N 1.304 121.770 120.400 0.111 0.000 2.531 293 D HA 0.192 4.841 4.640 0.016 0.000 0.239 293 D C 0.167 176.526 176.300 0.099 0.000 1.144 293 D CA 0.275 54.349 54.000 0.124 0.000 0.869 293 D CB 0.629 41.494 40.800 0.109 0.000 1.160 293 D HN 0.584 nan 8.370 nan 0.000 0.484 294 A N 2.292 125.175 122.820 0.105 0.000 2.567 294 A HA 0.421 4.751 4.320 0.016 0.000 0.240 294 A C 1.697 179.326 177.584 0.075 0.000 1.053 294 A CA 0.463 52.563 52.037 0.105 0.000 0.755 294 A CB -0.308 18.754 19.000 0.105 0.000 0.978 294 A HN 0.992 nan 8.150 nan 0.000 0.507 295 G N 0.999 109.851 108.800 0.087 0.000 2.189 295 G HA2 -0.095 3.875 3.960 0.016 0.000 0.267 295 G HA3 -0.095 3.875 3.960 0.016 0.000 0.267 295 G C 1.179 176.124 174.900 0.074 0.000 0.975 295 G CA 1.215 46.364 45.100 0.083 0.000 0.644 295 G HN 2.063 nan 8.290 nan 0.000 0.537 296 A N -0.463 122.398 122.820 0.067 0.000 2.066 296 A HA 0.402 4.731 4.320 0.016 0.000 0.218 296 A C 2.204 179.821 177.584 0.056 0.000 1.157 296 A CA 1.908 53.980 52.037 0.059 0.000 0.670 296 A CB -0.166 18.871 19.000 0.062 0.000 0.804 296 A HN 0.539 nan 8.150 nan 0.000 0.453 297 I N -1.581 119.024 120.570 0.058 0.000 3.194 297 I HA 0.144 4.324 4.170 0.016 0.000 0.271 297 I C 0.314 176.461 176.117 0.050 0.000 1.150 297 I CA 0.726 62.052 61.300 0.043 0.000 1.440 297 I CB -0.786 37.229 38.000 0.025 0.000 1.276 297 I HN 0.224 nan 8.210 nan 0.000 0.457 298 E N 2.385 122.624 120.200 0.065 0.000 2.873 298 E HA 0.192 4.551 4.350 0.016 0.000 0.232 298 E C -1.794 174.875 176.600 0.114 0.000 1.123 298 E CA -1.424 55.024 56.400 0.080 0.000 0.809 298 E CB 1.765 31.500 29.700 0.060 0.000 1.366 298 E HN 0.120 nan 8.360 nan 0.000 0.400 299 P HA -0.213 nan 4.420 nan 0.000 0.218 299 P C 1.184 178.636 177.300 0.252 0.000 1.149 299 P CA 0.980 64.208 63.100 0.214 0.000 0.817 299 P CB 0.254 32.105 31.700 0.252 0.000 0.785 300 Y N 1.926 122.192 120.300 -0.056 0.000 2.200 300 Y HA -0.112 4.447 4.550 0.014 0.000 0.290 300 Y C 2.885 178.741 175.900 -0.074 0.000 1.137 300 Y CA 1.218 59.098 58.100 -0.366 0.000 1.163 300 Y CB -0.911 37.263 38.460 -0.477 0.000 0.988 300 Y HN -0.216 nan 8.280 nan 0.000 0.518 301 R N -0.320 120.173 120.500 -0.012 0.000 2.105 301 R HA -0.195 4.154 4.340 0.016 0.000 0.239 301 R C 2.158 178.437 176.300 -0.034 0.000 1.135 301 R CA 1.717 57.773 56.100 -0.073 0.000 0.967 301 R CB -0.633 29.663 30.300 -0.007 0.000 0.861 301 R HN 0.416 nan 8.270 nan 0.000 0.442 302 L N 0.420 121.684 121.223 0.068 0.000 2.046 302 L HA -0.108 4.241 4.340 0.016 0.000 0.208 302 L C 1.998 178.972 176.870 0.172 0.000 1.077 302 L CA 1.667 56.586 54.840 0.131 0.000 0.747 302 L CB -0.808 41.347 42.059 0.161 0.000 0.896 302 L HN 0.260 nan 8.230 nan 0.000 0.432 303 F N -0.307 119.654 119.950 0.018 0.000 2.134 303 F HA -0.214 4.320 4.527 0.012 0.000 0.299 303 F C 2.018 177.773 175.800 -0.076 0.000 1.097 303 F CA 1.758 59.771 58.000 0.022 0.000 1.264 303 F CB -0.397 38.622 39.000 0.031 0.000 1.001 303 F HN 0.051 nan 8.300 nan 0.000 0.479 304 L N -0.514 120.483 121.223 -0.377 0.000 2.131 304 L HA -0.197 4.153 4.340 0.016 0.000 0.210 304 L C 2.370 179.036 176.870 -0.340 0.000 1.092 304 L CA 0.779 55.324 54.840 -0.492 0.000 0.759 304 L CB -0.788 41.010 42.059 -0.435 0.000 0.903 304 L HN 0.090 nan 8.230 nan 0.000 0.435 305 V N -0.738 119.036 119.914 -0.233 0.000 2.307 305 V HA -0.259 3.870 4.120 0.016 0.000 0.245 305 V C 2.189 178.104 176.094 -0.299 0.000 1.045 305 V CA 1.786 63.943 62.300 -0.238 0.000 1.024 305 V CB -0.495 31.177 31.823 -0.252 0.000 0.651 305 V HN 0.221 nan 8.190 nan 0.000 0.449 306 F N 0.847 120.655 119.950 -0.238 0.000 2.293 306 F HA -0.115 4.417 4.527 0.008 0.000 0.300 306 F C 2.275 177.935 175.800 -0.234 0.000 1.086 306 F CA 1.667 59.554 58.000 -0.188 0.000 1.375 306 F CB -0.592 38.292 39.000 -0.194 0.000 1.045 306 F HN 0.243 nan 8.300 nan 0.000 0.516 307 N N 0.411 118.928 118.700 -0.304 0.000 2.104 307 N HA -0.195 4.554 4.740 0.016 0.000 0.190 307 N C 1.729 177.147 175.510 -0.153 0.000 1.024 307 N CA 1.553 54.391 53.050 -0.353 0.000 0.853 307 N CB -0.119 38.020 38.487 -0.579 0.000 1.008 307 N HN 0.068 nan 8.380 nan 0.000 0.424 308 E N 0.191 120.310 120.200 -0.134 0.000 2.150 308 E HA -0.082 4.278 4.350 0.016 0.000 0.193 308 E C 2.088 178.700 176.600 0.020 0.000 0.985 308 E CA 0.490 56.849 56.400 -0.068 0.000 0.814 308 E CB -0.234 29.422 29.700 -0.073 0.000 0.752 308 E HN 0.496 nan 8.360 nan 0.000 0.466 309 L N 0.140 121.417 121.223 0.089 0.000 2.027 309 L HA -0.129 4.220 4.340 0.016 0.000 0.206 309 L C 2.481 179.518 176.870 0.279 0.000 1.074 309 L CA 0.777 55.789 54.840 0.285 0.000 0.745 309 L CB -0.494 41.742 42.059 0.295 0.000 0.898 309 L HN -0.021 nan 8.230 nan 0.000 0.433 310 V N -0.076 119.955 119.914 0.195 0.000 2.515 310 V HA -0.272 3.858 4.120 0.016 0.000 0.250 310 V C 2.086 178.231 176.094 0.085 0.000 1.058 310 V CA 1.958 64.350 62.300 0.154 0.000 1.064 310 V CB -0.452 31.414 31.823 0.072 0.000 0.675 310 V HN 0.466 nan 8.190 nan 0.000 0.461 311 D N 0.371 120.793 120.400 0.036 0.000 2.178 311 D HA -0.101 4.549 4.640 0.016 0.000 0.202 311 D C 2.125 178.423 176.300 -0.004 0.000 0.974 311 D CA 1.252 55.254 54.000 0.002 0.000 0.841 311 D CB -0.056 40.726 40.800 -0.030 0.000 0.953 311 D HN 0.358 nan 8.370 nan 0.000 0.478 312 A N 0.435 123.252 122.820 -0.004 0.000 1.902 312 A HA -0.221 4.109 4.320 0.016 0.000 0.217 312 A C 2.162 179.749 177.584 0.005 0.000 1.181 312 A CA 1.819 53.810 52.037 -0.077 0.000 0.623 312 A CB -0.769 18.091 19.000 -0.235 0.000 0.818 312 A HN 0.427 nan 8.150 nan 0.000 0.443 313 E N -0.176 120.087 120.200 0.105 0.000 2.072 313 E HA -0.100 4.260 4.350 0.016 0.000 0.191 313 E C 2.140 178.778 176.600 0.063 0.000 0.985 313 E CA 0.990 57.461 56.400 0.118 0.000 0.801 313 E CB -0.269 29.531 29.700 0.167 0.000 0.750 313 E HN 0.518 nan 8.360 nan 0.000 0.452 314 A N 1.444 124.291 122.820 0.046 0.000 1.933 314 A HA -0.158 4.171 4.320 0.016 0.000 0.218 314 A C 2.128 179.716 177.584 0.006 0.000 1.175 314 A CA 1.347 53.398 52.037 0.023 0.000 0.628 314 A CB -0.458 18.551 19.000 0.015 0.000 0.814 314 A HN 0.192 nan 8.150 nan 0.000 0.444 315 R N -1.414 119.080 120.500 -0.009 0.000 2.280 315 R HA 0.089 4.438 4.340 0.016 0.000 0.207 315 R C 1.232 177.519 176.300 -0.023 0.000 1.043 315 R CA 0.616 56.701 56.100 -0.026 0.000 1.006 315 R CB -0.234 30.036 30.300 -0.051 0.000 0.885 315 R HN 0.775 nan 8.270 nan 0.000 0.467 316 G N 0.859 109.655 108.800 -0.007 0.000 2.130 316 G HA2 -0.228 3.742 3.960 0.016 0.000 0.216 316 G HA3 -0.228 3.742 3.960 0.016 0.000 0.216 316 G C 0.139 175.033 174.900 -0.011 0.000 0.999 316 G CA -0.114 44.986 45.100 0.000 0.000 0.686 316 G HN 0.120 nan 8.290 nan 0.000 0.515 317 V N 1.433 121.327 119.914 -0.032 0.000 2.599 317 V HA 0.316 4.446 4.120 0.016 0.000 0.300 317 V C 0.674 176.767 176.094 -0.003 0.000 1.034 317 V CA 0.121 62.385 62.300 -0.060 0.000 1.115 317 V CB 1.146 32.868 31.823 -0.167 0.000 0.934 317 V HN 0.280 nan 8.190 nan 0.000 0.485 318 K N 2.744 123.145 120.400 0.001 0.000 2.123 318 K HA 0.550 4.879 4.320 0.016 0.000 0.248 318 K C 1.015 177.634 176.600 0.031 0.000 0.969 318 K CA 0.012 56.315 56.287 0.028 0.000 0.882 318 K CB 1.323 33.843 32.500 0.032 0.000 1.080 318 K HN 0.991 nan 8.250 nan 0.000 0.441 319 G N 1.340 110.147 108.800 0.011 0.000 2.225 319 G HA2 -0.283 3.686 3.960 0.016 0.000 0.267 319 G HA3 -0.283 3.686 3.960 0.016 0.000 0.267 319 G C -0.410 174.419 174.900 -0.118 0.000 1.024 319 G CA 0.177 45.270 45.100 -0.012 0.000 0.784 319 G HN 0.425 nan 8.290 nan 0.000 0.507 320 F N 2.755 122.431 119.950 -0.456 0.000 2.335 320 F HA 0.560 5.091 4.527 0.006 0.000 0.365 320 F C 0.193 175.670 175.800 -0.538 0.000 1.122 320 F CA -1.742 56.050 58.000 -0.347 0.000 1.151 320 F CB 0.393 39.301 39.000 -0.153 0.000 1.282 320 F HN 0.226 nan 8.300 nan 0.000 0.513 321 H N 5.729 124.655 119.070 -0.240 0.000 2.380 321 H HA 0.277 4.841 4.556 0.012 0.000 0.231 321 H C -2.387 172.730 175.328 -0.352 0.000 1.415 321 H CA -1.837 54.046 56.048 -0.275 0.000 1.433 321 H CB 0.174 29.884 29.762 -0.086 0.000 1.544 321 H HN 0.410 nan 8.280 nan 0.000 0.503 322 P HA 0.145 nan 4.420 nan 0.000 0.268 322 P C -0.047 176.955 177.300 -0.497 0.000 1.205 322 P CA -0.241 62.541 63.100 -0.530 0.000 0.771 322 P CB 0.897 32.229 31.700 -0.614 0.000 0.858 323 A N 2.672 125.254 122.820 -0.395 0.000 2.328 323 A HA 0.354 4.683 4.320 0.016 0.000 0.284 323 A C -0.569 176.849 177.584 -0.277 0.000 1.160 323 A CA -0.250 51.642 52.037 -0.242 0.000 0.818 323 A CB -0.284 18.669 19.000 -0.078 0.000 1.087 323 A HN 0.660 nan 8.150 nan 0.000 0.504 324 H N 1.013 120.147 119.070 0.106 0.000 2.466 324 H HA 0.652 5.216 4.556 0.013 0.000 0.338 324 H C -0.480 174.988 175.328 0.234 0.000 1.091 324 H CA -0.187 56.026 56.048 0.275 0.000 1.207 324 H CB 1.590 31.557 29.762 0.343 0.000 1.466 324 H HN 0.678 nan 8.280 nan 0.000 0.493 325 M N 3.091 122.930 119.600 0.398 0.000 2.371 325 M HA 0.370 4.859 4.480 0.016 0.000 0.287 325 M C -1.054 175.385 176.300 0.231 0.000 1.149 325 M CA -0.435 55.012 55.300 0.246 0.000 0.929 325 M CB 2.724 35.427 32.600 0.171 0.000 1.683 325 M HN 0.374 nan 8.290 nan 0.000 0.470 326 I N 2.182 122.829 120.570 0.128 0.000 2.428 326 I HA 0.270 4.449 4.170 0.016 0.000 0.289 326 I C -0.197 175.855 176.117 -0.109 0.000 1.019 326 I CA -0.198 61.160 61.300 0.096 0.000 1.351 326 I CB 0.930 38.970 38.000 0.067 0.000 1.412 326 I HN 0.661 nan 8.210 nan 0.000 0.513 327 N N 6.085 124.730 118.700 -0.091 0.000 2.609 327 N HA 0.337 5.086 4.740 0.016 0.000 0.268 327 N C -1.438 174.046 175.510 -0.044 0.000 1.106 327 N CA -0.435 52.529 53.050 -0.144 0.000 0.823 327 N CB 0.897 39.219 38.487 -0.276 0.000 1.263 327 N HN 0.558 nan 8.380 nan 0.000 0.533 328 Q N 0.211 119.957 119.800 -0.091 0.000 2.544 328 Q HA 0.569 4.918 4.340 0.016 0.000 0.291 328 Q C -1.360 174.432 176.000 -0.348 0.000 1.068 328 Q CA -1.082 54.620 55.803 -0.169 0.000 0.785 328 Q CB 2.188 30.841 28.738 -0.143 0.000 1.481 328 Q HN 0.344 nan 8.270 nan 0.000 0.430 329 S N -0.048 115.411 115.700 -0.400 0.000 2.552 329 S HA 0.431 4.910 4.470 0.016 0.000 0.314 329 S C -1.729 172.591 174.600 -0.467 0.000 1.099 329 S CA -0.546 57.451 58.200 -0.339 0.000 1.070 329 S CB 0.275 63.425 63.200 -0.083 0.000 0.998 329 S HN 0.571 nan 8.310 nan 0.000 0.474 330 H N 4.109 123.209 119.070 0.049 0.000 2.690 330 H HA 0.398 4.963 4.556 0.015 0.000 0.280 330 H C 0.536 175.906 175.328 0.070 0.000 1.138 330 H CA -0.771 55.307 56.048 0.050 0.000 1.241 330 H CB 0.553 30.331 29.762 0.026 0.000 1.394 330 H HN 0.482 nan 8.280 nan 0.000 0.489 331 N N 1.740 120.521 118.700 0.134 0.000 2.395 331 N HA -0.057 4.692 4.740 0.016 0.000 0.175 331 N C 1.011 176.623 175.510 0.171 0.000 1.029 331 N CA 0.731 53.872 53.050 0.151 0.000 0.897 331 N CB 0.782 39.358 38.487 0.148 0.000 0.991 331 N HN 0.491 nan 8.380 nan 0.000 0.441 332 V N -2.363 117.636 119.914 0.142 0.000 3.017 332 V HA 0.464 4.594 4.120 0.016 0.000 0.354 332 V C -0.042 176.107 176.094 0.091 0.000 1.389 332 V CA -0.291 62.074 62.300 0.108 0.000 1.163 332 V CB -0.222 31.648 31.823 0.079 0.000 1.178 332 V HN 0.157 nan 8.190 nan 0.000 0.547 333 T N -3.841 110.778 114.554 0.108 0.000 2.787 333 T HA 0.452 4.811 4.350 0.016 0.000 0.297 333 T C -1.220 173.526 174.700 0.076 0.000 1.221 333 T CA -0.333 61.816 62.100 0.081 0.000 1.006 333 T CB 2.073 70.983 68.868 0.070 0.000 1.328 333 T HN 0.169 nan 8.240 nan 0.000 0.509 334 D N 1.366 121.796 120.400 0.051 0.000 2.358 334 D HA 0.230 4.879 4.640 0.016 0.000 0.258 334 D C -1.502 174.765 176.300 -0.055 0.000 1.223 334 D CA -1.853 52.176 54.000 0.048 0.000 0.886 334 D CB 1.377 42.238 40.800 0.103 0.000 1.120 334 D HN 0.118 nan 8.370 nan 0.000 0.482 335 P HA -0.164 nan 4.420 nan 0.000 0.217 335 P C 1.587 178.669 177.300 -0.364 0.000 1.151 335 P CA 1.085 64.053 63.100 -0.220 0.000 0.849 335 P CB 0.252 31.941 31.700 -0.017 0.000 0.787 336 I N -0.652 119.767 120.570 -0.252 0.000 2.252 336 I HA -0.222 3.958 4.170 0.016 0.000 0.245 336 I C 2.238 178.074 176.117 -0.469 0.000 1.102 336 I CA 1.506 62.585 61.300 -0.369 0.000 1.385 336 I CB -0.664 37.074 38.000 -0.436 0.000 1.064 336 I HN 0.023 nan 8.210 nan 0.000 0.414 337 E N 0.426 120.363 120.200 -0.438 0.000 2.072 337 E HA -0.159 4.201 4.350 0.016 0.000 0.191 337 E C 2.341 178.802 176.600 -0.231 0.000 0.985 337 E CA 1.354 57.560 56.400 -0.323 0.000 0.801 337 E CB -0.112 29.493 29.700 -0.157 0.000 0.750 337 E HN 0.321 nan 8.360 nan 0.000 0.452 338 S N 0.996 116.542 115.700 -0.257 0.000 2.368 338 S HA -0.088 4.391 4.470 0.016 0.000 0.225 338 S C 2.021 176.482 174.600 -0.233 0.000 1.030 338 S CA 0.761 58.828 58.200 -0.220 0.000 0.999 338 S CB -0.132 62.913 63.200 -0.259 0.000 0.844 338 S HN 0.170 nan 8.310 nan 0.000 0.459 339 L N 0.833 121.836 121.223 -0.367 0.000 2.093 339 L HA -0.087 4.262 4.340 0.016 0.000 0.208 339 L C 2.151 178.931 176.870 -0.151 0.000 1.085 339 L CA 0.985 55.691 54.840 -0.223 0.000 0.755 339 L CB -0.523 41.389 42.059 -0.246 0.000 0.904 339 L HN 0.313 nan 8.230 nan 0.000 0.435 340 I N 0.029 120.486 120.570 -0.188 0.000 2.099 340 I HA -0.317 3.862 4.170 0.016 0.000 0.239 340 I C 2.123 178.183 176.117 -0.094 0.000 1.066 340 I CA 1.374 62.587 61.300 -0.146 0.000 1.324 340 I CB -0.378 37.512 38.000 -0.183 0.000 1.037 340 I HN 0.332 nan 8.210 nan 0.000 0.401 341 N N 0.369 119.015 118.700 -0.089 0.000 2.309 341 N HA -0.103 4.646 4.740 0.016 0.000 0.182 341 N C 1.949 177.437 175.510 -0.037 0.000 1.018 341 N CA 1.052 54.070 53.050 -0.053 0.000 0.876 341 N CB -0.184 38.279 38.487 -0.041 0.000 0.972 341 N HN 0.210 nan 8.380 nan 0.000 0.434 342 S N 0.411 116.092 115.700 -0.032 0.000 2.371 342 S HA 0.038 4.518 4.470 0.016 0.000 0.224 342 S C 2.063 176.649 174.600 -0.023 0.000 1.029 342 S CA 0.859 59.057 58.200 -0.003 0.000 0.978 342 S CB -0.217 63.007 63.200 0.040 0.000 0.833 342 S HN 0.471 nan 8.310 nan 0.000 0.466 343 A N 2.323 125.127 122.820 -0.027 0.000 1.933 343 A HA -0.167 4.162 4.320 0.016 0.000 0.218 343 A C 1.841 179.402 177.584 -0.039 0.000 1.175 343 A CA 1.655 53.681 52.037 -0.019 0.000 0.628 343 A CB -0.848 18.144 19.000 -0.013 0.000 0.814 343 A HN 0.621 nan 8.150 nan 0.000 0.444 344 N N -0.653 118.020 118.700 -0.046 0.000 2.120 344 N HA -0.146 4.603 4.740 0.016 0.000 0.188 344 N C 1.640 177.098 175.510 -0.086 0.000 1.024 344 N CA 1.094 54.111 53.050 -0.056 0.000 0.852 344 N CB -0.129 38.331 38.487 -0.046 0.000 1.003 344 N HN 0.367 nan 8.380 nan 0.000 0.424 345 E N 1.102 121.256 120.200 -0.078 0.000 2.110 345 E HA -0.107 4.253 4.350 0.016 0.000 0.193 345 E C 2.013 178.513 176.600 -0.166 0.000 0.988 345 E CA 0.652 57.001 56.400 -0.085 0.000 0.804 345 E CB -0.099 29.578 29.700 -0.037 0.000 0.745 345 E HN 0.474 nan 8.360 nan 0.000 0.458 346 I N 0.290 120.730 120.570 -0.216 0.000 2.252 346 I HA -0.228 3.951 4.170 0.016 0.000 0.245 346 I C 2.556 178.283 176.117 -0.649 0.000 1.102 346 I CA 0.883 61.935 61.300 -0.413 0.000 1.385 346 I CB -0.162 37.622 38.000 -0.360 0.000 1.064 346 I HN -0.027 nan 8.210 nan 0.000 0.414 347 R N 0.196 120.452 120.500 -0.406 0.000 2.115 347 R HA -0.115 4.235 4.340 0.016 0.000 0.230 347 R C 2.429 178.523 176.300 -0.344 0.000 1.111 347 R CA 0.838 56.692 56.100 -0.409 0.000 0.976 347 R CB -0.214 29.999 30.300 -0.145 0.000 0.870 347 R HN 0.298 nan 8.270 nan 0.000 0.445 348 R N 0.510 120.856 120.500 -0.257 0.000 2.073 348 R HA -0.116 4.233 4.340 0.016 0.000 0.234 348 R C 2.096 178.278 176.300 -0.196 0.000 1.134 348 R CA 1.617 57.607 56.100 -0.182 0.000 0.952 348 R CB -0.209 30.019 30.300 -0.119 0.000 0.850 348 R HN 0.185 nan 8.270 nan 0.000 0.433 349 A N 0.061 122.730 122.820 -0.252 0.000 1.902 349 A HA -0.220 4.109 4.320 0.016 0.000 0.217 349 A C 2.004 179.363 177.584 -0.375 0.000 1.181 349 A CA 1.339 53.286 52.037 -0.150 0.000 0.623 349 A CB -0.883 18.050 19.000 -0.111 0.000 0.818 349 A HN 0.611 nan 8.150 nan 0.000 0.443 350 Y N 0.826 120.462 120.300 -1.107 0.000 2.097 350 Y HA -0.140 4.423 4.550 0.021 0.000 0.282 350 Y C 2.667 178.286 175.900 -0.468 0.000 1.152 350 Y CA 1.320 58.754 58.100 -1.111 0.000 1.136 350 Y CB -0.840 36.649 38.460 -1.617 0.000 0.975 350 Y HN 0.305 nan 8.280 nan 0.000 0.498 351 A N 0.284 122.814 122.820 -0.483 0.000 1.883 351 A HA -0.301 4.028 4.320 0.016 0.000 0.217 351 A C 2.131 179.573 177.584 -0.237 0.000 1.186 351 A CA 2.208 54.018 52.037 -0.379 0.000 0.624 351 A CB -0.911 17.964 19.000 -0.209 0.000 0.822 351 A HN 0.699 nan 8.150 nan 0.000 0.444 352 Q N -0.801 118.942 119.800 -0.096 0.000 2.124 352 Q HA -0.072 4.278 4.340 0.016 0.000 0.202 352 Q C 2.369 178.519 176.000 0.249 0.000 0.977 352 Q CA 1.344 57.191 55.803 0.074 0.000 0.850 352 Q CB -0.400 28.420 28.738 0.136 0.000 0.901 352 Q HN 0.699 nan 8.270 nan 0.000 0.429 353 A N 0.766 123.689 122.820 0.173 0.000 1.972 353 A HA -0.132 4.198 4.320 0.016 0.000 0.219 353 A C 1.978 179.528 177.584 -0.057 0.000 1.169 353 A CA 0.966 53.026 52.037 0.037 0.000 0.635 353 A CB -0.538 18.390 19.000 -0.119 0.000 0.810 353 A HN 0.303 nan 8.150 nan 0.000 0.446 354 L N -0.668 120.431 121.223 -0.206 0.000 2.275 354 L HA -0.074 4.276 4.340 0.016 0.000 0.215 354 L C 2.047 178.860 176.870 -0.094 0.000 1.119 354 L CA 0.519 55.231 54.840 -0.214 0.000 0.790 354 L CB -0.346 41.490 42.059 -0.372 0.000 0.919 354 L HN 0.383 nan 8.230 nan 0.000 0.443 355 L N -0.874 120.322 121.223 -0.044 0.000 2.418 355 L HA 0.028 4.378 4.340 0.016 0.000 0.218 355 L C 0.838 177.727 176.870 0.032 0.000 1.125 355 L CA -0.232 54.600 54.840 -0.013 0.000 0.835 355 L CB -0.084 41.965 42.059 -0.017 0.000 0.953 355 L HN -0.046 nan 8.230 nan 0.000 0.454 356 V N 1.558 121.519 119.914 0.078 0.000 2.557 356 V HA -0.144 3.986 4.120 0.016 0.000 0.301 356 V C 0.525 176.653 176.094 0.057 0.000 1.026 356 V CA 0.234 62.596 62.300 0.102 0.000 1.137 356 V CB 0.349 32.247 31.823 0.125 0.000 0.917 356 V HN 0.174 nan 8.190 nan 0.000 0.484 357 D N 5.804 126.241 120.400 0.061 0.000 2.383 357 D HA 0.061 4.711 4.640 0.016 0.000 0.245 357 D C 1.363 177.684 176.300 0.036 0.000 1.263 357 D CA -0.275 53.748 54.000 0.038 0.000 0.936 357 D CB 0.515 41.341 40.800 0.043 0.000 1.053 357 D HN 0.358 nan 8.370 nan 0.000 0.507 358 R N 2.991 123.503 120.500 0.020 0.000 2.081 358 R HA -0.131 4.219 4.340 0.016 0.000 0.235 358 R C 1.817 178.113 176.300 -0.006 0.000 1.131 358 R CA 1.247 57.355 56.100 0.012 0.000 0.960 358 R CB -0.879 29.424 30.300 0.006 0.000 0.856 358 R HN 0.500 nan 8.270 nan 0.000 0.436 359 A N 1.294 124.102 122.820 -0.020 0.000 1.877 359 A HA -0.069 4.261 4.320 0.016 0.000 0.216 359 A C 2.433 179.963 177.584 -0.090 0.000 1.186 359 A CA 1.901 53.910 52.037 -0.047 0.000 0.620 359 A CB -0.626 18.348 19.000 -0.044 0.000 0.822 359 A HN 0.348 nan 8.150 nan 0.000 0.443 360 A N -0.535 122.232 122.820 -0.088 0.000 1.877 360 A HA -0.025 4.305 4.320 0.016 0.000 0.216 360 A C 2.142 179.612 177.584 -0.191 0.000 1.186 360 A CA 1.748 53.670 52.037 -0.193 0.000 0.620 360 A CB -0.691 18.282 19.000 -0.045 0.000 0.822 360 A HN 0.696 nan 8.150 nan 0.000 0.443 361 L N 0.110 121.347 121.223 0.023 0.000 1.989 361 L HA -0.155 4.195 4.340 0.016 0.000 0.211 361 L C 2.619 179.516 176.870 0.045 0.000 1.071 361 L CA 2.749 57.658 54.840 0.116 0.000 0.749 361 L CB -0.953 41.164 42.059 0.098 0.000 0.890 361 L HN 0.376 nan 8.230 nan 0.000 0.431 362 S N -0.630 115.063 115.700 -0.013 0.000 2.374 362 S HA -0.172 4.308 4.470 0.016 0.000 0.227 362 S C 2.070 176.640 174.600 -0.051 0.000 1.037 362 S CA 1.458 59.644 58.200 -0.024 0.000 1.024 362 S CB -0.980 62.200 63.200 -0.034 0.000 0.861 362 S HN 0.686 nan 8.310 nan 0.000 0.456 363 G N -0.653 108.063 108.800 -0.140 0.000 2.418 363 G HA2 -0.147 3.823 3.960 0.016 0.000 0.217 363 G HA3 -0.147 3.823 3.960 0.016 0.000 0.217 363 G C 1.143 175.964 174.900 -0.131 0.000 1.158 363 G CA 0.911 45.895 45.100 -0.193 0.000 0.771 363 G HN 0.601 nan 8.290 nan 0.000 0.545 364 Y N 0.960 121.263 120.300 0.006 0.000 2.352 364 Y HA -0.014 4.546 4.550 0.017 0.000 0.292 364 Y C 3.069 178.973 175.900 0.006 0.000 1.136 364 Y CA 0.974 59.079 58.100 0.007 0.000 1.227 364 Y CB -0.393 38.075 38.460 0.012 0.000 0.991 364 Y HN 0.303 nan 8.280 nan 0.000 0.545 365 Q N -0.286 119.597 119.800 0.138 0.000 2.083 365 Q HA -0.141 4.209 4.340 0.016 0.000 0.198 365 Q C 1.905 177.935 176.000 0.050 0.000 0.969 365 Q CA 1.146 56.996 55.803 0.080 0.000 0.838 365 Q CB -0.062 28.706 28.738 0.050 0.000 0.900 365 Q HN 0.360 nan 8.270 nan 0.000 0.436 366 E N 0.902 121.120 120.200 0.031 0.000 2.204 366 E HA -0.131 4.229 4.350 0.016 0.000 0.194 366 E C 0.922 177.538 176.600 0.026 0.000 0.989 366 E CA 0.882 57.292 56.400 0.016 0.000 0.824 366 E CB 0.021 29.718 29.700 -0.004 0.000 0.756 366 E HN 0.366 nan 8.360 nan 0.000 0.477 367 D N 0.013 120.440 120.400 0.046 0.000 2.339 367 D HA 0.019 4.668 4.640 0.016 0.000 0.217 367 D C -0.229 176.108 176.300 0.062 0.000 1.050 367 D CA -0.033 54.000 54.000 0.055 0.000 0.856 367 D CB -0.080 40.766 40.800 0.077 0.000 0.922 367 D HN 0.130 nan 8.370 nan 0.000 0.518 368 N N 1.340 120.077 118.700 0.063 0.000 2.754 368 N HA -0.176 4.573 4.740 0.016 0.000 0.248 368 N C -0.658 174.883 175.510 0.052 0.000 1.093 368 N CA 0.429 53.509 53.050 0.050 0.000 0.699 368 N CB -0.719 37.787 38.487 0.032 0.000 1.016 368 N HN 0.073 nan 8.380 nan 0.000 0.552 369 D N 0.067 120.517 120.400 0.083 0.000 2.563 369 D HA 0.457 5.106 4.640 0.016 0.000 0.222 369 D C 1.160 177.457 176.300 -0.004 0.000 1.145 369 D CA 0.348 54.377 54.000 0.047 0.000 1.001 369 D CB 0.051 40.919 40.800 0.112 0.000 1.049 369 D HN 0.380 nan 8.370 nan 0.000 0.515 370 A N 3.221 126.039 122.820 -0.003 0.000 1.917 370 A HA -0.216 4.113 4.320 0.016 0.000 0.219 370 A C 2.068 179.626 177.584 -0.044 0.000 1.182 370 A CA 1.193 53.224 52.037 -0.010 0.000 0.633 370 A CB -0.549 18.450 19.000 -0.002 0.000 0.819 370 A HN 0.584 nan 8.150 nan 0.000 0.448 371 L N -1.345 119.836 121.223 -0.070 0.000 1.994 371 L HA -0.181 4.169 4.340 0.016 0.000 0.208 371 L C 2.484 179.254 176.870 -0.165 0.000 1.071 371 L CA 1.975 56.760 54.840 -0.093 0.000 0.745 371 L CB -0.244 41.763 42.059 -0.086 0.000 0.892 371 L HN 0.298 nan 8.230 nan 0.000 0.431 372 M N -0.748 118.666 119.600 -0.311 0.000 2.296 372 M HA -0.067 4.422 4.480 0.016 0.000 0.265 372 M C 2.372 178.373 176.300 -0.499 0.000 1.064 372 M CA 1.470 56.408 55.300 -0.603 0.000 1.109 372 M CB -1.526 30.291 32.600 -1.306 0.000 1.396 372 M HN 0.471 nan 8.290 nan 0.000 0.430 373 A N -0.673 122.003 122.820 -0.239 0.000 1.873 373 A HA -0.146 4.183 4.320 0.016 0.000 0.215 373 A C 2.396 180.001 177.584 0.036 0.000 1.186 373 A CA 2.313 54.361 52.037 0.019 0.000 0.616 373 A CB -1.123 17.924 19.000 0.078 0.000 0.823 373 A HN 0.419 nan 8.150 nan 0.000 0.442 374 T N -0.986 113.573 114.554 0.009 0.000 2.821 374 T HA -0.115 4.244 4.350 0.016 0.000 0.267 374 T C 1.917 176.648 174.700 0.050 0.000 1.046 374 T CA 1.789 63.923 62.100 0.056 0.000 1.139 374 T CB -0.219 68.676 68.868 0.044 0.000 0.871 374 T HN 0.590 nan 8.240 nan 0.000 0.454 375 E N 0.472 120.660 120.200 -0.019 0.000 2.150 375 E HA -0.070 4.289 4.350 0.016 0.000 0.193 375 E C 2.109 178.719 176.600 0.016 0.000 0.985 375 E CA 1.523 57.907 56.400 -0.026 0.000 0.814 375 E CB -0.626 29.024 29.700 -0.083 0.000 0.752 375 E HN 0.398 nan 8.360 nan 0.000 0.466 376 T N 0.765 115.344 114.554 0.041 0.000 2.821 376 T HA -0.050 4.310 4.350 0.016 0.000 0.267 376 T C 1.722 176.509 174.700 0.146 0.000 1.046 376 T CA 1.179 63.348 62.100 0.114 0.000 1.139 376 T CB -0.151 68.838 68.868 0.202 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.348 121.681 121.223 0.184 0.000 2.056 377 L HA -0.044 4.306 4.340 0.016 0.000 0.207 377 L C 2.751 179.761 176.870 0.234 0.000 1.078 377 L CA 0.954 55.980 54.840 0.310 0.000 0.749 377 L CB -0.425 41.872 42.059 0.396 0.000 0.901 377 L HN 0.070 nan 8.230 nan 0.000 0.433 378 K N 0.581 121.066 120.400 0.143 0.000 2.097 378 K HA -0.142 4.188 4.320 0.016 0.000 0.206 378 K C 2.118 178.716 176.600 -0.003 0.000 1.049 378 K CA 1.269 57.584 56.287 0.047 0.000 0.933 378 K CB -0.343 32.151 32.500 -0.009 0.000 0.717 378 K HN 0.302 nan 8.250 nan 0.000 0.442 379 R N 0.212 120.718 120.500 0.011 0.000 2.127 379 R HA -0.103 4.246 4.340 0.016 0.000 0.238 379 R C 2.246 178.528 176.300 -0.032 0.000 1.134 379 R CA 1.329 57.420 56.100 -0.015 0.000 0.975 379 R CB -0.260 30.046 30.300 0.009 0.000 0.865 379 R HN 0.185 nan 8.270 nan 0.000 0.447 380 A N 0.034 122.858 122.820 0.007 0.000 1.878 380 A HA -0.151 4.178 4.320 0.016 0.000 0.213 380 A C 1.917 179.419 177.584 -0.136 0.000 1.192 380 A CA 0.725 52.762 52.037 0.001 0.000 0.619 380 A CB -0.645 18.450 19.000 0.158 0.000 0.837 380 A HN 0.392 nan 8.150 nan 0.000 0.446 381 Y N 0.927 120.949 120.300 -0.463 0.000 2.224 381 Y HA -0.145 4.412 4.550 0.012 0.000 0.289 381 Y C 2.335 178.019 175.900 -0.361 0.000 1.146 381 Y CA 1.815 59.496 58.100 -0.698 0.000 1.182 381 Y CB -0.228 37.655 38.460 -0.960 0.000 0.983 381 Y HN 0.222 nan 8.280 nan 0.000 0.524 382 R N -0.291 119.975 120.500 -0.390 0.000 2.237 382 R HA -0.026 4.323 4.340 0.016 0.000 0.219 382 R C 0.385 176.492 176.300 -0.321 0.000 1.080 382 R CA 0.959 56.829 56.100 -0.384 0.000 0.995 382 R CB -0.599 29.578 30.300 -0.205 0.000 0.875 382 R HN 0.174 nan 8.270 nan 0.000 0.462 383 T N 1.705 116.100 114.554 -0.265 0.000 2.853 383 T HA -0.036 4.323 4.350 0.016 0.000 0.298 383 T C -0.139 174.430 174.700 -0.217 0.000 0.978 383 T CA -0.048 61.933 62.100 -0.199 0.000 1.152 383 T CB 0.857 69.636 68.868 -0.147 0.000 0.914 383 T HN -0.000 nan 8.240 nan 0.000 0.539 384 D N 3.413 123.707 120.400 -0.177 0.000 2.374 384 D HA 0.094 4.744 4.640 0.016 0.000 0.240 384 D C 1.127 177.353 176.300 -0.124 0.000 1.229 384 D CA -0.712 53.194 54.000 -0.157 0.000 0.895 384 D CB 0.381 41.105 40.800 -0.127 0.000 1.046 384 D HN 0.345 nan 8.370 nan 0.000 0.498 385 V N 1.662 121.502 119.914 -0.124 0.000 3.646 385 V HA 0.114 4.243 4.120 0.016 0.000 0.277 385 V C 1.690 177.749 176.094 -0.059 0.000 1.274 385 V CA 0.124 62.367 62.300 -0.094 0.000 1.164 385 V CB -0.028 31.732 31.823 -0.105 0.000 0.926 385 V HN 0.283 nan 8.190 nan 0.000 0.442 386 E N 2.567 122.732 120.200 -0.058 0.000 2.097 386 E HA -0.123 4.237 4.350 0.016 0.000 0.196 386 E C -0.140 176.463 176.600 0.005 0.000 1.000 386 E CA 2.364 58.744 56.400 -0.033 0.000 0.804 386 E CB -1.470 28.207 29.700 -0.038 0.000 0.740 386 E HN 0.512 nan 8.360 nan 0.000 0.454 387 P HA -0.111 nan 4.420 nan 0.000 0.216 387 P C 1.273 178.692 177.300 0.200 0.000 1.150 387 P CA 1.308 64.474 63.100 0.111 0.000 0.837 387 P CB -0.037 31.729 31.700 0.110 0.000 0.786 388 I N -1.753 118.907 120.570 0.150 0.000 2.179 388 I HA -0.224 3.955 4.170 0.016 0.000 0.242 388 I C 1.908 178.080 176.117 0.092 0.000 1.088 388 I CA 1.205 62.617 61.300 0.186 0.000 1.357 388 I CB -0.664 37.377 38.000 0.070 0.000 1.051 388 I HN -0.098 nan 8.210 nan 0.000 0.409 389 L N 0.846 122.089 121.223 0.033 0.000 2.046 389 L HA -0.183 4.167 4.340 0.016 0.000 0.208 389 L C 2.712 179.587 176.870 0.010 0.000 1.077 389 L CA 2.201 57.045 54.840 0.008 0.000 0.747 389 L CB -1.345 40.703 42.059 -0.019 0.000 0.896 389 L HN 0.201 nan 8.230 nan 0.000 0.432 390 A N -0.831 121.996 122.820 0.012 0.000 1.873 390 A HA -0.223 4.107 4.320 0.016 0.000 0.215 390 A C 2.329 179.897 177.584 -0.026 0.000 1.186 390 A CA 1.658 53.693 52.037 -0.002 0.000 0.616 390 A CB -0.534 18.468 19.000 0.002 0.000 0.823 390 A HN 0.395 nan 8.150 nan 0.000 0.442 391 E N 0.412 120.585 120.200 -0.045 0.000 2.077 391 E HA -0.061 4.298 4.350 0.016 0.000 0.193 391 E C 1.990 178.532 176.600 -0.097 0.000 0.989 391 E CA 1.616 57.924 56.400 -0.154 0.000 0.800 391 E CB -0.510 28.946 29.700 -0.406 0.000 0.746 391 E HN 0.449 nan 8.360 nan 0.000 0.452 392 A N 0.948 123.749 122.820 -0.032 0.000 1.883 392 A HA -0.228 4.101 4.320 0.016 0.000 0.217 392 A C 2.271 179.857 177.584 0.003 0.000 1.186 392 A CA 1.869 53.905 52.037 -0.002 0.000 0.624 392 A CB -0.560 18.456 19.000 0.027 0.000 0.822 392 A HN 0.235 nan 8.150 nan 0.000 0.444 393 R N -1.177 119.325 120.500 0.003 0.000 2.070 393 R HA -0.136 4.213 4.340 0.016 0.000 0.233 393 R C 2.585 178.884 176.300 -0.001 0.000 1.137 393 R CA 1.578 57.684 56.100 0.009 0.000 0.945 393 R CB -0.383 29.920 30.300 0.005 0.000 0.845 393 R HN 0.564 nan 8.270 nan 0.000 0.430 394 R N 1.106 121.593 120.500 -0.022 0.000 2.096 394 R HA -0.151 4.198 4.340 0.016 0.000 0.240 394 R C 2.162 178.445 176.300 -0.027 0.000 1.139 394 R CA 1.700 57.782 56.100 -0.030 0.000 0.952 394 R CB -0.074 30.192 30.300 -0.057 0.000 0.854 394 R HN 0.175 nan 8.270 nan 0.000 0.436 395 R N -0.670 119.807 120.500 -0.038 0.000 2.189 395 R HA -0.054 4.295 4.340 0.016 0.000 0.223 395 R C 1.470 177.771 176.300 0.001 0.000 1.092 395 R CA 1.601 57.685 56.100 -0.028 0.000 0.989 395 R CB 0.029 30.305 30.300 -0.040 0.000 0.876 395 R HN 0.387 nan 8.270 nan 0.000 0.457 396 T N -3.958 110.605 114.554 0.015 0.000 3.176 396 T HA 0.320 4.680 4.350 0.016 0.000 0.263 396 T C 1.075 175.797 174.700 0.037 0.000 1.021 396 T CA 0.206 62.326 62.100 0.034 0.000 0.905 396 T CB 1.196 70.098 68.868 0.056 0.000 1.057 396 T HN 0.312 nan 8.240 nan 0.000 0.558 397 G N 0.050 108.871 108.800 0.034 0.000 2.157 397 G HA2 -0.042 3.928 3.960 0.016 0.000 0.239 397 G HA3 -0.042 3.928 3.960 0.016 0.000 0.239 397 G C 0.459 175.389 174.900 0.051 0.000 0.982 397 G CA -0.263 44.869 45.100 0.053 0.000 0.650 397 G HN 1.002 nan 8.290 nan 0.000 0.527 398 G N -0.414 108.404 108.800 0.031 0.000 2.531 398 G HA2 0.832 4.801 3.960 0.016 0.000 0.281 398 G HA3 0.832 4.801 3.960 0.016 0.000 0.281 398 G C 0.179 175.089 174.900 0.017 0.000 1.382 398 G CA 0.211 45.325 45.100 0.024 0.000 1.045 398 G HN 1.509 nan 8.290 nan 0.000 0.533 399 A N -1.333 121.494 122.820 0.012 0.000 2.324 399 A HA 0.571 4.901 4.320 0.016 0.000 0.330 399 A C 1.155 178.740 177.584 0.001 0.000 1.165 399 A CA -0.501 51.541 52.037 0.009 0.000 0.813 399 A CB 1.649 20.659 19.000 0.017 0.000 1.197 399 A HN 0.663 nan 8.150 nan 0.000 0.484 400 V N 1.191 121.103 119.914 -0.003 0.000 2.287 400 V HA -0.118 4.012 4.120 0.016 0.000 0.248 400 V C 0.831 176.923 176.094 -0.003 0.000 1.053 400 V CA 2.469 64.765 62.300 -0.007 0.000 1.027 400 V CB -0.291 31.526 31.823 -0.010 0.000 0.646 400 V HN 0.893 nan 8.190 nan 0.000 0.447 401 D N -1.536 118.865 120.400 0.003 0.000 2.408 401 D HA 0.242 4.892 4.640 0.016 0.000 0.261 401 D C -1.941 174.369 176.300 0.016 0.000 1.190 401 D CA -2.085 51.919 54.000 0.006 0.000 0.910 401 D CB 1.898 42.703 40.800 0.008 0.000 1.097 401 D HN 0.054 nan 8.370 nan 0.000 0.522 402 P HA -0.191 nan 4.420 nan 0.000 0.214 402 P C 1.658 178.986 177.300 0.046 0.000 1.169 402 P CA 0.792 63.900 63.100 0.012 0.000 0.908 402 P CB 0.454 32.142 31.700 -0.021 0.000 0.791 403 V N -0.301 119.632 119.914 0.032 0.000 2.407 403 V HA -0.247 3.882 4.120 0.016 0.000 0.248 403 V C 2.446 178.617 176.094 0.130 0.000 1.055 403 V CA 2.167 64.516 62.300 0.081 0.000 1.049 403 V CB -1.765 30.081 31.823 0.037 0.000 0.662 403 V HN 0.113 nan 8.190 nan 0.000 0.455 404 A N -0.244 122.620 122.820 0.073 0.000 1.902 404 A HA -0.208 4.121 4.320 0.016 0.000 0.217 404 A C 2.405 180.026 177.584 0.060 0.000 1.181 404 A CA 2.445 54.516 52.037 0.058 0.000 0.623 404 A CB -0.907 18.112 19.000 0.032 0.000 0.818 404 A HN 0.493 nan 8.150 nan 0.000 0.443 405 T N -1.586 113.007 114.554 0.065 0.000 2.821 405 T HA -0.136 4.223 4.350 0.016 0.000 0.267 405 T C 1.783 176.532 174.700 0.082 0.000 1.046 405 T CA 1.537 63.671 62.100 0.057 0.000 1.139 405 T CB -0.416 68.481 68.868 0.049 0.000 0.871 405 T HN 0.575 nan 8.240 nan 0.000 0.454 406 Y N 2.258 122.553 120.300 -0.008 0.000 2.165 406 Y HA -0.135 4.425 4.550 0.016 0.000 0.286 406 Y C 2.408 178.328 175.900 0.033 0.000 1.155 406 Y CA 1.310 59.408 58.100 -0.003 0.000 1.164 406 Y CB -0.167 38.280 38.460 -0.022 0.000 0.978 406 Y HN 0.007 nan 8.280 nan 0.000 0.513 407 R N -0.276 120.215 120.500 -0.015 0.000 2.115 407 R HA -0.026 4.324 4.340 0.016 0.000 0.226 407 R C 2.446 178.692 176.300 -0.090 0.000 1.100 407 R CA 0.872 56.914 56.100 -0.097 0.000 0.980 407 R CB -0.467 29.850 30.300 0.029 0.000 0.875 407 R HN 0.424 nan 8.270 nan 0.000 0.445 408 A N 1.041 123.836 122.820 -0.041 0.000 2.015 408 A HA -0.137 4.193 4.320 0.016 0.000 0.219 408 A C 2.148 179.707 177.584 -0.042 0.000 1.163 408 A CA 1.646 53.665 52.037 -0.030 0.000 0.646 408 A CB -0.328 18.667 19.000 -0.008 0.000 0.806 408 A HN 0.400 nan 8.150 nan 0.000 0.448 409 S N -1.498 114.166 115.700 -0.060 0.000 2.461 409 S HA 0.287 4.767 4.470 0.016 0.000 0.228 409 S C 1.565 176.134 174.600 -0.052 0.000 1.005 409 S CA 1.171 59.348 58.200 -0.038 0.000 0.942 409 S CB -0.641 62.552 63.200 -0.012 0.000 0.776 409 S HN 1.914 nan 8.310 nan 0.000 0.514 410 G N 0.441 109.171 108.800 -0.117 0.000 2.160 410 G HA2 -0.387 3.582 3.960 0.016 0.000 0.251 410 G HA3 -0.387 3.582 3.960 0.016 0.000 0.251 410 G C 0.222 175.060 174.900 -0.102 0.000 1.008 410 G CA 0.483 45.517 45.100 -0.110 0.000 0.724 410 G HN 0.613 nan 8.290 nan 0.000 0.514 411 Y N 0.838 120.971 120.300 -0.279 0.000 2.151 411 Y HA -0.212 4.348 4.550 0.017 0.000 0.284 411 Y C 2.776 178.605 175.900 -0.117 0.000 1.166 411 Y CA 2.804 60.793 58.100 -0.185 0.000 1.163 411 Y CB -0.168 38.182 38.460 -0.184 0.000 0.974 411 Y HN 0.345 nan 8.280 nan 0.000 0.511 412 R N 0.877 121.311 120.500 -0.109 0.000 2.081 412 R HA -0.132 4.217 4.340 0.016 0.000 0.235 412 R C 2.263 178.503 176.300 -0.099 0.000 1.131 412 R CA 1.792 57.868 56.100 -0.039 0.000 0.960 412 R CB -1.220 29.113 30.300 0.056 0.000 0.856 412 R HN 0.403 nan 8.270 nan 0.000 0.436 413 A N 0.797 123.559 122.820 -0.097 0.000 1.933 413 A HA -0.147 4.183 4.320 0.016 0.000 0.218 413 A C 2.262 179.783 177.584 -0.104 0.000 1.175 413 A CA 1.525 53.516 52.037 -0.077 0.000 0.628 413 A CB -0.641 18.322 19.000 -0.061 0.000 0.814 413 A HN 0.442 nan 8.150 nan 0.000 0.444 414 R N 0.314 120.723 120.500 -0.153 0.000 2.082 414 R HA -0.141 4.208 4.340 0.016 0.000 0.234 414 R C 2.060 178.243 176.300 -0.195 0.000 1.136 414 R CA 2.492 58.491 56.100 -0.168 0.000 0.935 414 R CB -0.671 29.507 30.300 -0.202 0.000 0.842 414 R HN 0.510 nan 8.270 nan 0.000 0.430 415 V N -1.416 118.312 119.914 -0.310 0.000 2.626 415 V HA 0.043 4.173 4.120 0.016 0.000 0.252 415 V C 2.329 178.355 176.094 -0.114 0.000 1.067 415 V CA 1.511 63.669 62.300 -0.236 0.000 1.081 415 V CB -0.927 30.706 31.823 -0.316 0.000 0.686 415 V HN 0.400 nan 8.190 nan 0.000 0.468 416 A N 0.635 123.398 122.820 -0.095 0.000 2.019 416 A HA 0.164 4.493 4.320 0.016 0.000 0.219 416 A C 2.393 179.956 177.584 -0.036 0.000 1.164 416 A CA 2.023 54.034 52.037 -0.044 0.000 0.644 416 A CB -0.741 18.241 19.000 -0.031 0.000 0.805 416 A HN 0.935 nan 8.150 nan 0.000 0.449 417 A N -0.312 122.478 122.820 -0.049 0.000 2.021 417 A HA 0.034 4.364 4.320 0.016 0.000 0.216 417 A C 1.793 179.359 177.584 -0.030 0.000 1.163 417 A CA 1.094 53.110 52.037 -0.035 0.000 0.676 417 A CB -0.229 18.749 19.000 -0.038 0.000 0.818 417 A HN 0.595 nan 8.150 nan 0.000 0.453 418 E N -0.280 119.895 120.200 -0.041 0.000 2.299 418 E HA 0.010 4.370 4.350 0.016 0.000 0.193 418 E C 0.338 176.930 176.600 -0.013 0.000 0.998 418 E CA 0.227 56.610 56.400 -0.028 0.000 0.851 418 E CB 0.131 29.808 29.700 -0.039 0.000 0.795 418 E HN 0.470 nan 8.360 nan 0.000 0.492 419 R N 1.164 121.656 120.500 -0.014 0.000 2.668 419 R HA 0.345 4.695 4.340 0.016 0.000 0.279 419 R C -2.446 173.857 176.300 0.006 0.000 0.976 419 R CA -2.071 54.031 56.100 0.003 0.000 0.978 419 R CB 0.668 30.973 30.300 0.008 0.000 1.133 419 R HN -0.123 nan 8.270 nan 0.000 0.484 420 P HA -0.002 nan 4.420 nan 0.000 0.272 420 P C -0.876 176.434 177.300 0.016 0.000 1.248 420 P CA -0.016 63.093 63.100 0.015 0.000 0.799 420 P CB 0.487 32.199 31.700 0.019 0.000 0.997 421 A N 0.000 122.830 122.820 0.017 0.000 2.254 421 A HA 0.000 4.329 4.320 0.016 0.000 0.244 421 A CA 0.000 52.049 52.037 0.021 0.000 0.836 421 A CB 0.000 19.012 19.000 0.019 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486