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 3ngj_1_D DATA FIRST_RESID -3 DATA SEQUENCE GPGSMDKATL AKYIDHTLLK ADATEEQIRK LCSEAAEYKF ASVCVNPTWV DATA SEQUENCE PLCAELLKGT GVKVCTVIGF PLGATPSEVK AYETKVAVEQ GAEEVDMVIN DATA SEQUENCE IGMVKAKKYD DVEKDVKAVV DASGKALTKV IIECCYLTNE EKVEVCKRCV DATA SEQUENCE AAGAEYVKTS TGFGTHGATP EDVKLMKDTV GDKALVKAAG GIRTFDDAMK DATA SEQUENCE MINNGASRIG ASAGIAILNG IH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.911 174.900 0.019 0.000 0.946 -3 G CA 0.000 45.109 45.100 0.015 0.000 0.502 -2 P HA 0.288 nan 4.420 nan 0.000 0.231 -2 P C 1.293 178.610 177.300 0.029 0.000 1.168 -2 P CA 1.598 64.715 63.100 0.029 0.000 0.779 -2 P CB -0.119 31.603 31.700 0.037 0.000 0.844 -1 G N 0.242 109.058 108.800 0.026 0.000 2.598 -1 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 -1 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 -1 G C -0.215 174.704 174.900 0.031 0.000 1.302 -1 G CA -0.148 44.967 45.100 0.025 0.000 0.903 -1 G HN 0.403 nan 8.290 nan 0.000 0.575 0 S N -0.128 115.589 115.700 0.030 0.000 2.603 0 S HA 0.461 4.931 4.470 0.000 0.000 0.268 0 S C 0.773 175.400 174.600 0.045 0.000 1.317 0 S CA 0.298 58.520 58.200 0.036 0.000 1.012 0 S CB 1.244 64.462 63.200 0.030 0.000 0.926 0 S HN 0.933 nan 8.310 nan 0.000 0.539 1 M N 3.551 123.190 119.600 0.065 0.000 2.261 1 M HA 0.042 4.523 4.480 0.000 0.000 0.350 1 M C -0.473 175.864 176.300 0.061 0.000 1.343 1 M CA 0.151 55.504 55.300 0.088 0.000 1.003 1 M CB -0.607 32.081 32.600 0.146 0.000 1.848 1 M HN 0.679 nan 8.290 nan 0.000 0.456 2 D N 3.040 123.476 120.400 0.060 0.000 2.585 2 D HA 0.397 5.037 4.640 0.000 0.000 0.254 2 D C 0.082 176.413 176.300 0.051 0.000 1.067 2 D CA -0.676 53.340 54.000 0.027 0.000 1.090 2 D CB 0.690 41.503 40.800 0.020 0.000 1.408 2 D HN 0.564 nan 8.370 nan 0.000 0.554 3 K N -0.379 120.038 120.400 0.028 0.000 2.032 3 K HA -0.101 4.220 4.320 0.000 0.000 0.209 3 K C 1.981 178.628 176.600 0.078 0.000 1.048 3 K CA 1.648 57.966 56.287 0.052 0.000 0.927 3 K CB -0.407 32.104 32.500 0.019 0.000 0.712 3 K HN 0.491 nan 8.250 nan 0.000 0.441 4 A N 0.803 123.655 122.820 0.053 0.000 1.933 4 A HA -0.155 4.165 4.320 0.000 0.000 0.218 4 A C 2.193 179.837 177.584 0.099 0.000 1.175 4 A CA 2.056 54.126 52.037 0.055 0.000 0.628 4 A CB -0.815 18.203 19.000 0.030 0.000 0.814 4 A HN 0.277 nan 8.150 nan 0.000 0.444 5 T N -0.265 114.361 114.554 0.121 0.000 2.809 5 T HA -0.052 4.299 4.350 0.000 0.000 0.260 5 T C 1.820 176.699 174.700 0.299 0.000 1.039 5 T CA 1.323 63.530 62.100 0.179 0.000 1.141 5 T CB -0.314 68.655 68.868 0.168 0.000 0.869 5 T HN 0.264 nan 8.240 nan 0.000 0.437 6 L N 1.647 123.025 121.223 0.259 0.000 2.141 6 L HA 0.199 4.539 4.340 0.000 0.000 0.209 6 L C 2.587 179.674 176.870 0.362 0.000 1.094 6 L CA 1.464 56.485 54.840 0.300 0.000 0.763 6 L CB -1.074 41.099 42.059 0.189 0.000 0.908 6 L HN 0.228 nan 8.230 nan 0.000 0.437 7 A N -0.794 122.206 122.820 0.300 0.000 1.948 7 A HA -0.214 4.107 4.320 0.000 0.000 0.220 7 A C 2.105 179.890 177.584 0.334 0.000 1.177 7 A CA 1.642 53.897 52.037 0.363 0.000 0.636 7 A CB -0.505 18.631 19.000 0.226 0.000 0.815 7 A HN 0.346 nan 8.150 nan 0.000 0.449 8 K N -1.109 119.435 120.400 0.239 0.000 2.504 8 K HA -0.008 4.312 4.320 0.000 0.000 0.195 8 K C 1.069 177.701 176.600 0.054 0.000 1.036 8 K CA 0.728 57.089 56.287 0.122 0.000 0.984 8 K CB -0.459 32.064 32.500 0.037 0.000 0.788 8 K HN 0.770 nan 8.250 nan 0.000 0.488 9 Y N 0.077 120.435 120.300 0.096 0.000 2.519 9 Y HA 0.127 4.677 4.550 0.000 0.000 0.287 9 Y C 0.946 176.863 175.900 0.028 0.000 1.128 9 Y CA -0.019 58.122 58.100 0.067 0.000 1.282 9 Y CB 0.245 38.741 38.460 0.060 0.000 1.027 9 Y HN -0.143 nan 8.280 nan 0.000 0.551 10 I N 1.333 122.003 120.570 0.168 0.000 2.325 10 I HA 0.069 4.239 4.170 0.000 0.000 0.291 10 I C -0.828 175.248 176.117 -0.068 0.000 1.019 10 I CA -0.365 60.916 61.300 -0.032 0.000 1.302 10 I CB 0.707 38.527 38.000 -0.300 0.000 1.401 10 I HN -0.065 nan 8.210 nan 0.000 0.485 11 D N 4.875 125.226 120.400 -0.082 0.000 2.396 11 D HA 0.132 4.772 4.640 0.000 0.000 0.225 11 D C -0.202 176.047 176.300 -0.086 0.000 1.121 11 D CA -0.186 53.775 54.000 -0.064 0.000 0.853 11 D CB 0.434 41.189 40.800 -0.074 0.000 1.043 11 D HN 0.323 nan 8.370 nan 0.000 0.500 12 H N 1.391 120.333 119.070 -0.212 0.000 2.864 12 H HA 0.310 4.866 4.556 0.001 0.000 0.281 12 H C -0.621 174.636 175.328 -0.118 0.000 1.093 12 H CA 0.086 55.984 56.048 -0.251 0.000 1.453 12 H CB 0.249 29.910 29.762 -0.168 0.000 1.462 12 H HN 0.037 nan 8.280 nan 0.000 0.480 13 T N 6.380 120.773 114.554 -0.268 0.000 2.829 13 T HA 0.438 4.788 4.350 0.000 0.000 0.280 13 T C -1.034 173.537 174.700 -0.215 0.000 0.999 13 T CA -0.719 61.267 62.100 -0.190 0.000 0.983 13 T CB 0.976 69.781 68.868 -0.105 0.000 0.968 13 T HN 0.446 nan 8.240 nan 0.000 0.446 14 L N 4.319 125.451 121.223 -0.152 0.000 2.541 14 L HA 0.528 4.868 4.340 0.000 0.000 0.266 14 L C -0.865 175.998 176.870 -0.012 0.000 0.966 14 L CA -0.121 54.658 54.840 -0.102 0.000 0.871 14 L CB 1.038 43.002 42.059 -0.159 0.000 1.232 14 L HN 0.715 nan 8.230 nan 0.000 0.408 15 L N 3.895 125.171 121.223 0.089 0.000 3.086 15 L HA 0.327 4.668 4.340 0.000 0.000 0.274 15 L C 0.335 177.411 176.870 0.344 0.000 1.184 15 L CA -0.507 54.454 54.840 0.201 0.000 1.002 15 L CB 0.178 42.392 42.059 0.258 0.000 1.383 15 L HN 0.458 nan 8.230 nan 0.000 0.582 16 K N 1.163 121.719 120.400 0.261 0.000 2.485 16 K HA 0.098 4.418 4.320 0.000 0.000 0.277 16 K C 1.207 177.948 176.600 0.236 0.000 0.990 16 K CA 0.479 56.925 56.287 0.265 0.000 0.994 16 K CB 1.044 33.624 32.500 0.132 0.000 0.906 16 K HN 0.041 nan 8.250 nan 0.000 0.488 17 A N 2.432 125.392 122.820 0.232 0.000 1.972 17 A HA -0.171 4.149 4.320 0.000 0.000 0.219 17 A C 1.046 178.723 177.584 0.155 0.000 1.169 17 A CA 1.907 54.049 52.037 0.175 0.000 0.635 17 A CB -0.268 18.817 19.000 0.143 0.000 0.810 17 A HN 0.782 nan 8.150 nan 0.000 0.446 18 D N -0.326 120.157 120.400 0.139 0.000 2.427 18 D HA 0.409 5.049 4.640 0.000 0.000 0.224 18 D C 0.446 176.819 176.300 0.123 0.000 1.157 18 D CA 0.301 54.373 54.000 0.120 0.000 0.828 18 D CB -0.681 40.171 40.800 0.086 0.000 0.974 18 D HN 0.339 nan 8.370 nan 0.000 0.498 19 A N 0.922 123.830 122.820 0.147 0.000 2.540 19 A HA 0.437 4.758 4.320 0.000 0.000 0.239 19 A C 0.887 178.549 177.584 0.130 0.000 1.061 19 A CA 0.111 52.203 52.037 0.091 0.000 0.758 19 A CB -0.020 19.015 19.000 0.058 0.000 0.991 19 A HN 0.387 nan 8.150 nan 0.000 0.502 20 T N -0.748 113.805 114.554 -0.002 0.000 2.944 20 T HA 0.387 4.738 4.350 0.000 0.000 0.284 20 T C 0.910 175.457 174.700 -0.254 0.000 1.010 20 T CA 0.067 62.172 62.100 0.009 0.000 1.025 20 T CB 1.351 70.223 68.868 0.007 0.000 1.079 20 T HN 0.736 nan 8.240 nan 0.000 0.516 21 E N 0.427 120.555 120.200 -0.121 0.000 2.097 21 E HA -0.254 4.096 4.350 0.000 0.000 0.196 21 E C 1.610 178.060 176.600 -0.250 0.000 1.000 21 E CA 1.773 58.006 56.400 -0.278 0.000 0.804 21 E CB -0.075 29.682 29.700 0.096 0.000 0.740 21 E HN 0.802 nan 8.360 nan 0.000 0.454 22 E N 0.451 120.577 120.200 -0.123 0.000 2.077 22 E HA -0.200 4.150 4.350 0.000 0.000 0.193 22 E C 2.145 178.669 176.600 -0.128 0.000 0.989 22 E CA 1.387 57.731 56.400 -0.093 0.000 0.800 22 E CB -0.088 29.586 29.700 -0.043 0.000 0.746 22 E HN 0.349 nan 8.360 nan 0.000 0.452 23 Q N -0.210 119.493 119.800 -0.162 0.000 2.119 23 Q HA -0.092 4.249 4.340 0.000 0.000 0.201 23 Q C 2.017 177.877 176.000 -0.234 0.000 0.972 23 Q CA 0.783 56.487 55.803 -0.164 0.000 0.847 23 Q CB 0.032 28.681 28.738 -0.148 0.000 0.903 23 Q HN 0.277 nan 8.270 nan 0.000 0.433 24 I N 0.557 120.886 120.570 -0.401 0.000 2.252 24 I HA -0.221 3.949 4.170 0.000 0.000 0.245 24 I C 2.168 178.128 176.117 -0.261 0.000 1.102 24 I CA 1.379 62.396 61.300 -0.473 0.000 1.385 24 I CB -0.720 36.687 38.000 -0.987 0.000 1.064 24 I HN 0.224 nan 8.210 nan 0.000 0.414 25 R N 0.779 121.151 120.500 -0.213 0.000 2.091 25 R HA -0.225 4.115 4.340 0.000 0.000 0.238 25 R C 2.258 178.526 176.300 -0.053 0.000 1.136 25 R CA 1.506 57.547 56.100 -0.099 0.000 0.959 25 R CB -0.307 29.951 30.300 -0.070 0.000 0.856 25 R HN 0.132 nan 8.270 nan 0.000 0.437 26 K N 1.084 121.450 120.400 -0.057 0.000 2.097 26 K HA -0.129 4.191 4.320 0.000 0.000 0.206 26 K C 1.846 178.467 176.600 0.036 0.000 1.049 26 K CA 0.991 57.274 56.287 -0.008 0.000 0.933 26 K CB -0.374 32.118 32.500 -0.013 0.000 0.717 26 K HN 0.032 nan 8.250 nan 0.000 0.442 27 L N 0.272 121.490 121.223 -0.007 0.000 2.042 27 L HA -0.219 4.121 4.340 0.000 0.000 0.210 27 L C 2.010 178.972 176.870 0.153 0.000 1.076 27 L CA 1.783 56.647 54.840 0.040 0.000 0.749 27 L CB -0.681 41.308 42.059 -0.117 0.000 0.893 27 L HN 0.324 nan 8.230 nan 0.000 0.432 28 C N -1.874 117.463 119.300 0.062 0.000 2.453 28 C HA -0.120 4.340 4.460 0.000 0.000 0.277 28 C C 3.188 178.229 174.990 0.085 0.000 1.262 28 C CA 1.081 60.144 59.018 0.076 0.000 1.718 28 C CB -0.864 26.894 27.740 0.029 0.000 2.031 28 C HN 0.725 nan 8.230 nan 0.000 0.480 29 S N 0.470 116.208 115.700 0.063 0.000 2.359 29 S HA -0.214 4.256 4.470 0.000 0.000 0.224 29 S C 1.753 176.402 174.600 0.082 0.000 1.035 29 S CA 1.899 60.132 58.200 0.055 0.000 1.018 29 S CB -0.331 62.893 63.200 0.040 0.000 0.876 29 S HN 0.695 nan 8.310 nan 0.000 0.448 30 E N 0.674 120.956 120.200 0.137 0.000 2.058 30 E HA -0.140 4.210 4.350 0.000 0.000 0.194 30 E C 2.433 179.090 176.600 0.095 0.000 0.997 30 E CA 1.206 57.709 56.400 0.173 0.000 0.801 30 E CB -0.372 29.480 29.700 0.253 0.000 0.746 30 E HN 0.642 nan 8.360 nan 0.000 0.450 31 A N 1.326 124.253 122.820 0.179 0.000 1.902 31 A HA -0.116 4.204 4.320 0.000 0.000 0.217 31 A C 2.374 179.955 177.584 -0.004 0.000 1.181 31 A CA 1.701 53.836 52.037 0.163 0.000 0.623 31 A CB -0.632 18.583 19.000 0.359 0.000 0.818 31 A HN 0.302 nan 8.150 nan 0.000 0.443 32 A N -0.450 122.383 122.820 0.022 0.000 1.902 32 A HA -0.175 4.145 4.320 0.000 0.000 0.217 32 A C 2.045 179.582 177.584 -0.078 0.000 1.181 32 A CA 1.777 53.803 52.037 -0.017 0.000 0.623 32 A CB -0.509 18.492 19.000 0.001 0.000 0.818 32 A HN 0.670 nan 8.150 nan 0.000 0.443 33 E N -1.533 118.615 120.200 -0.086 0.000 2.072 33 E HA -0.195 4.156 4.350 0.000 0.000 0.191 33 E C 1.458 177.849 176.600 -0.349 0.000 0.985 33 E CA 1.259 57.550 56.400 -0.182 0.000 0.801 33 E CB -0.194 29.414 29.700 -0.153 0.000 0.750 33 E HN 0.751 nan 8.360 nan 0.000 0.452 34 Y N 0.254 120.284 120.300 -0.449 0.000 2.511 34 Y HA 0.141 4.692 4.550 0.001 0.000 0.279 34 Y C 0.264 175.811 175.900 -0.589 0.000 1.157 34 Y CA 0.515 58.213 58.100 -0.670 0.000 1.300 34 Y CB 0.431 38.095 38.460 -1.326 0.000 1.052 34 Y HN -0.081 nan 8.280 nan 0.000 0.529 35 K N -0.307 119.918 120.400 -0.293 0.000 3.096 35 K HA -0.209 4.111 4.320 0.000 0.000 0.266 35 K C -0.827 175.764 176.600 -0.016 0.000 1.043 35 K CA 0.019 56.234 56.287 -0.121 0.000 0.758 35 K CB -2.295 30.158 32.500 -0.079 0.000 1.260 35 K HN 0.102 nan 8.250 nan 0.000 0.481 36 F N 0.493 120.476 119.950 0.055 0.000 2.545 36 F HA 0.077 4.605 4.527 0.000 0.000 0.348 36 F C 2.117 177.940 175.800 0.038 0.000 1.163 36 F CA 0.169 58.194 58.000 0.041 0.000 1.331 36 F CB 0.099 39.105 39.000 0.010 0.000 1.138 36 F HN 0.199 nan 8.300 nan 0.000 0.602 37 A N 1.564 124.533 122.820 0.248 0.000 1.883 37 A HA -0.005 4.315 4.320 0.000 0.000 0.217 37 A C 0.675 178.320 177.584 0.101 0.000 1.186 37 A CA 1.898 54.008 52.037 0.122 0.000 0.624 37 A CB -0.473 18.567 19.000 0.067 0.000 0.822 37 A HN 0.602 nan 8.150 nan 0.000 0.444 38 S N -2.863 112.907 115.700 0.117 0.000 2.596 38 S HA 0.517 4.987 4.470 0.000 0.000 0.270 38 S C -0.673 173.997 174.600 0.117 0.000 1.155 38 S CA -0.197 58.052 58.200 0.081 0.000 0.827 38 S CB 1.604 64.813 63.200 0.015 0.000 1.130 38 S HN 1.063 nan 8.310 nan 0.000 0.467 39 V N -1.814 118.153 119.914 0.090 0.000 2.612 39 V HA 0.814 4.934 4.120 0.000 0.000 0.301 39 V C -0.550 175.543 176.094 -0.001 0.000 1.046 39 V CA -0.563 61.776 62.300 0.066 0.000 0.946 39 V CB 0.860 32.721 31.823 0.063 0.000 1.003 39 V HN 0.984 nan 8.190 nan 0.000 0.459 40 C N 4.870 124.144 119.300 -0.043 0.000 2.322 40 C HA 0.842 5.302 4.460 0.000 0.000 0.324 40 C C 0.062 175.001 174.990 -0.084 0.000 1.249 40 C CA -0.131 58.841 59.018 -0.077 0.000 1.453 40 C CB 0.176 27.854 27.740 -0.103 0.000 2.145 40 C HN 1.123 nan 8.230 nan 0.000 0.466 41 V N 2.536 122.416 119.914 -0.058 0.000 3.130 41 V HA 0.679 4.799 4.120 0.000 0.000 0.310 41 V C -0.559 175.539 176.094 0.008 0.000 1.158 41 V CA -0.739 61.561 62.300 0.000 0.000 1.029 41 V CB 1.630 33.494 31.823 0.068 0.000 1.057 41 V HN 0.707 nan 8.190 nan 0.000 0.436 42 N N 2.101 120.858 118.700 0.095 0.000 2.415 42 N HA 0.300 5.040 4.740 0.000 0.000 0.248 42 N C -1.896 173.640 175.510 0.044 0.000 1.271 42 N CA -1.223 51.854 53.050 0.045 0.000 0.913 42 N CB 1.198 39.741 38.487 0.093 0.000 1.129 42 N HN 0.513 nan 8.380 nan 0.000 0.444 43 P HA -0.123 nan 4.420 nan 0.000 0.218 43 P C 1.376 178.636 177.300 -0.066 0.000 1.148 43 P CA 1.362 64.443 63.100 -0.033 0.000 0.822 43 P CB 0.109 31.785 31.700 -0.039 0.000 0.784 44 T N -2.483 111.978 114.554 -0.155 0.000 2.778 44 T HA -0.170 4.180 4.350 0.000 0.000 0.269 44 T C 1.024 175.520 174.700 -0.340 0.000 1.050 44 T CA 1.264 63.169 62.100 -0.325 0.000 1.137 44 T CB -0.696 67.849 68.868 -0.539 0.000 0.860 44 T HN 0.209 nan 8.240 nan 0.000 0.468 45 W N 0.235 121.524 121.300 -0.018 0.000 3.290 45 W HA 0.289 4.949 4.660 0.000 0.000 0.287 45 W C 1.959 178.468 176.519 -0.017 0.000 1.288 45 W CA -0.698 56.638 57.345 -0.015 0.000 1.725 45 W CB -0.009 29.441 29.460 -0.016 0.000 1.103 45 W HN 0.009 nan 8.180 nan 0.000 0.670 46 V N 2.789 122.788 119.914 0.141 0.000 2.255 46 V HA -0.269 3.851 4.120 0.000 0.000 0.247 46 V C -0.073 176.066 176.094 0.075 0.000 1.051 46 V CA 2.084 64.434 62.300 0.083 0.000 1.018 46 V CB -1.777 30.062 31.823 0.026 0.000 0.641 46 V HN -0.016 nan 8.190 nan 0.000 0.445 47 P HA -0.094 nan 4.420 nan 0.000 0.220 47 P C 1.928 179.272 177.300 0.074 0.000 1.152 47 P CA 1.027 64.155 63.100 0.047 0.000 0.812 47 P CB 0.027 31.740 31.700 0.022 0.000 0.792 48 L N 0.470 121.768 121.223 0.124 0.000 2.017 48 L HA -0.111 4.230 4.340 0.000 0.000 0.208 48 L C 2.426 179.358 176.870 0.103 0.000 1.073 48 L CA 1.943 56.866 54.840 0.140 0.000 0.745 48 L CB -1.470 40.738 42.059 0.248 0.000 0.894 48 L HN -0.047 nan 8.230 nan 0.000 0.432 49 C N -0.326 119.041 119.300 0.112 0.000 2.429 49 C HA -0.113 4.347 4.460 0.000 0.000 0.277 49 C C 3.007 178.028 174.990 0.052 0.000 1.262 49 C CA 0.628 59.688 59.018 0.070 0.000 1.733 49 C CB -1.674 26.109 27.740 0.071 0.000 2.010 49 C HN 0.730 nan 8.230 nan 0.000 0.483 50 A N 0.347 123.197 122.820 0.050 0.000 1.902 50 A HA -0.251 4.070 4.320 0.000 0.000 0.217 50 A C 2.129 179.732 177.584 0.032 0.000 1.181 50 A CA 2.012 54.070 52.037 0.035 0.000 0.623 50 A CB -0.713 18.304 19.000 0.028 0.000 0.818 50 A HN 0.728 nan 8.150 nan 0.000 0.443 51 E N -0.103 120.118 120.200 0.036 0.000 2.058 51 E HA -0.184 4.167 4.350 0.000 0.000 0.194 51 E C 1.905 178.522 176.600 0.028 0.000 0.997 51 E CA 1.323 57.742 56.400 0.031 0.000 0.801 51 E CB -0.246 29.475 29.700 0.035 0.000 0.746 51 E HN 0.617 nan 8.360 nan 0.000 0.450 52 L N 0.362 121.605 121.223 0.033 0.000 2.141 52 L HA -0.124 4.216 4.340 0.000 0.000 0.209 52 L C 2.231 179.116 176.870 0.025 0.000 1.094 52 L CA 0.674 55.530 54.840 0.027 0.000 0.763 52 L CB -0.087 41.988 42.059 0.027 0.000 0.908 52 L HN 0.251 nan 8.230 nan 0.000 0.437 53 L N -0.215 121.026 121.223 0.029 0.000 2.607 53 L HA 0.085 4.426 4.340 0.000 0.000 0.228 53 L C 1.281 178.164 176.870 0.022 0.000 1.123 53 L CA -0.377 54.480 54.840 0.028 0.000 0.890 53 L CB -0.430 41.651 42.059 0.037 0.000 1.103 53 L HN 0.037 nan 8.230 nan 0.000 0.468 54 K N 1.020 121.432 120.400 0.019 0.000 2.466 54 K HA 0.330 4.650 4.320 0.000 0.000 0.278 54 K C 1.271 177.878 176.600 0.011 0.000 1.048 54 K CA 0.607 56.903 56.287 0.015 0.000 1.088 54 K CB -0.727 31.781 32.500 0.014 0.000 0.884 54 K HN 0.478 nan 8.250 nan 0.000 0.478 55 G N 1.122 109.928 108.800 0.009 0.000 2.199 55 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 55 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 55 G C 1.287 176.189 174.900 0.004 0.000 0.982 55 G CA 1.530 46.633 45.100 0.005 0.000 0.632 55 G HN 1.896 nan 8.290 nan 0.000 0.529 56 T N -2.060 112.498 114.554 0.007 0.000 3.081 56 T HA 0.426 4.776 4.350 0.000 0.000 0.255 56 T C 2.523 177.226 174.700 0.006 0.000 1.113 56 T CA 1.745 63.848 62.100 0.004 0.000 1.082 56 T CB 0.259 69.133 68.868 0.010 0.000 0.939 56 T HN 2.221 nan 8.240 nan 0.000 0.506 57 G N 0.713 109.520 108.800 0.012 0.000 2.179 57 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 57 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 57 G C 0.060 174.978 174.900 0.029 0.000 0.977 57 G CA 0.032 45.141 45.100 0.016 0.000 0.641 57 G HN 0.731 nan 8.290 nan 0.000 0.533 58 V N 2.039 121.975 119.914 0.037 0.000 2.432 58 V HA 0.408 4.528 4.120 0.000 0.000 0.275 58 V C 0.773 176.896 176.094 0.048 0.000 1.043 58 V CA -0.563 61.772 62.300 0.059 0.000 0.925 58 V CB 1.513 33.383 31.823 0.079 0.000 0.985 58 V HN 0.296 nan 8.190 nan 0.000 0.466 59 K N 2.937 123.364 120.400 0.045 0.000 2.154 59 K HA 0.525 4.846 4.320 0.000 0.000 0.264 59 K C -0.762 175.855 176.600 0.029 0.000 1.008 59 K CA -0.615 55.690 56.287 0.029 0.000 0.937 59 K CB 1.739 34.249 32.500 0.017 0.000 1.002 59 K HN 0.413 nan 8.250 nan 0.000 0.469 60 V N 2.325 122.251 119.914 0.019 0.000 2.385 60 V HA 0.084 4.204 4.120 0.000 0.000 0.269 60 V C 0.002 176.094 176.094 -0.004 0.000 1.043 60 V CA -0.710 61.599 62.300 0.015 0.000 0.906 60 V CB 0.896 32.731 31.823 0.021 0.000 0.995 60 V HN 0.822 nan 8.190 nan 0.000 0.467 61 C N 4.931 124.221 119.300 -0.016 0.000 2.435 61 C HA 0.873 5.333 4.460 0.000 0.000 0.333 61 C C 0.380 175.338 174.990 -0.053 0.000 1.202 61 C CA 0.089 59.081 59.018 -0.043 0.000 1.830 61 C CB 1.513 29.214 27.740 -0.065 0.000 2.326 61 C HN 1.016 nan 8.230 nan 0.000 0.507 62 T N 2.072 116.585 114.554 -0.068 0.000 2.804 62 T HA 0.739 5.089 4.350 0.000 0.000 0.290 62 T C -1.093 173.528 174.700 -0.132 0.000 1.099 62 T CA -0.222 61.824 62.100 -0.089 0.000 1.011 62 T CB 1.561 70.398 68.868 -0.051 0.000 1.291 62 T HN 1.411 nan 8.240 nan 0.000 0.523 63 V N 0.729 120.534 119.914 -0.181 0.000 2.680 63 V HA 0.786 4.906 4.120 0.000 0.000 0.309 63 V C -1.104 174.958 176.094 -0.054 0.000 1.052 63 V CA -0.893 61.275 62.300 -0.219 0.000 0.908 63 V CB 1.632 33.035 31.823 -0.700 0.000 1.001 63 V HN 0.710 nan 8.190 nan 0.000 0.431 64 I N 3.329 123.924 120.570 0.042 0.000 2.498 64 I HA 0.657 4.827 4.170 0.000 0.000 0.290 64 I C 1.036 177.221 176.117 0.113 0.000 1.032 64 I CA 0.419 61.757 61.300 0.063 0.000 1.073 64 I CB 0.884 38.907 38.000 0.040 0.000 1.251 64 I HN 1.155 nan 8.210 nan 0.000 0.426 65 G N 5.249 114.104 108.800 0.093 0.000 2.305 65 G HA2 -0.305 3.655 3.960 0.000 0.000 0.287 65 G HA3 -0.305 3.655 3.960 0.000 0.000 0.287 65 G C -0.314 174.638 174.900 0.087 0.000 1.036 65 G CA 0.200 45.344 45.100 0.073 0.000 0.887 65 G HN 0.536 nan 8.290 nan 0.000 0.505 66 F N 0.913 120.825 119.950 -0.064 0.000 2.443 66 F HA 0.687 5.215 4.527 0.001 0.000 0.335 66 F C -1.080 174.611 175.800 -0.182 0.000 1.104 66 F CA -2.174 55.762 58.000 -0.108 0.000 1.013 66 F CB 1.934 40.872 39.000 -0.104 0.000 1.136 66 F HN -0.054 nan 8.300 nan 0.000 0.470 67 P HA 0.166 nan 4.420 nan 0.000 0.267 67 P C 0.837 177.846 177.300 -0.486 0.000 1.289 67 P CA 0.412 62.751 63.100 -1.267 0.000 0.866 67 P CB 0.519 31.323 31.700 -1.493 0.000 1.309 68 L N -1.081 119.980 121.223 -0.271 0.000 2.375 68 L HA 0.235 4.575 4.340 0.000 0.000 0.215 68 L C 1.708 178.533 176.870 -0.076 0.000 1.108 68 L CA 0.851 55.609 54.840 -0.137 0.000 0.830 68 L CB -1.016 40.976 42.059 -0.111 0.000 0.959 68 L HN 0.081 nan 8.230 nan 0.000 0.457 69 G N 0.752 109.517 108.800 -0.057 0.000 2.180 69 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 69 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 69 G C 0.558 175.448 174.900 -0.017 0.000 0.989 69 G CA 0.408 45.499 45.100 -0.015 0.000 0.692 69 G HN 0.511 nan 8.290 nan 0.000 0.526 70 A N -0.172 122.630 122.820 -0.030 0.000 3.159 70 A HA 0.722 5.042 4.320 0.000 0.000 0.301 70 A C 0.549 178.118 177.584 -0.024 0.000 1.271 70 A CA 1.100 53.117 52.037 -0.032 0.000 0.998 70 A CB 0.320 19.292 19.000 -0.046 0.000 1.101 70 A HN 0.909 nan 8.150 nan 0.000 0.610 71 T N 0.227 114.773 114.554 -0.013 0.000 2.906 71 T HA 0.611 4.961 4.350 0.000 0.000 0.295 71 T C -3.095 171.604 174.700 -0.001 0.000 1.075 71 T CA -1.734 60.362 62.100 -0.007 0.000 1.005 71 T CB 1.315 70.183 68.868 -0.000 0.000 1.136 71 T HN 0.088 nan 8.240 nan 0.000 0.498 72 P HA 0.224 nan 4.420 nan 0.000 0.269 72 P C 0.610 177.917 177.300 0.013 0.000 1.215 72 P CA -0.066 63.035 63.100 0.001 0.000 0.780 72 P CB 0.390 32.087 31.700 -0.005 0.000 0.898 73 S N 1.281 116.989 115.700 0.014 0.000 2.392 73 S HA -0.245 4.226 4.470 0.000 0.000 0.232 73 S C 1.575 176.195 174.600 0.034 0.000 1.041 73 S CA 1.762 59.976 58.200 0.023 0.000 1.026 73 S CB -0.652 62.560 63.200 0.021 0.000 0.845 73 S HN 0.723 nan 8.310 nan 0.000 0.465 74 E N 1.077 121.295 120.200 0.029 0.000 2.150 74 E HA -0.097 4.253 4.350 0.000 0.000 0.193 74 E C 1.888 178.529 176.600 0.068 0.000 0.985 74 E CA 1.279 57.703 56.400 0.041 0.000 0.814 74 E CB -0.439 29.272 29.700 0.018 0.000 0.752 74 E HN 0.412 nan 8.360 nan 0.000 0.466 75 V N 1.756 121.700 119.914 0.050 0.000 2.323 75 V HA -0.207 3.914 4.120 0.000 0.000 0.244 75 V C 2.385 178.538 176.094 0.099 0.000 1.041 75 V CA 2.034 64.376 62.300 0.071 0.000 1.025 75 V CB -0.503 31.340 31.823 0.033 0.000 0.656 75 V HN 0.199 nan 8.190 nan 0.000 0.451 76 K N 0.589 121.029 120.400 0.066 0.000 2.063 76 K HA -0.186 4.134 4.320 0.000 0.000 0.208 76 K C 2.323 178.960 176.600 0.063 0.000 1.048 76 K CA 1.622 57.945 56.287 0.060 0.000 0.928 76 K CB -0.485 32.043 32.500 0.046 0.000 0.713 76 K HN 0.471 nan 8.250 nan 0.000 0.442 77 A N 0.781 123.643 122.820 0.070 0.000 1.877 77 A HA -0.218 4.102 4.320 0.000 0.000 0.216 77 A C 2.090 179.719 177.584 0.075 0.000 1.186 77 A CA 1.407 53.482 52.037 0.064 0.000 0.620 77 A CB -0.803 18.236 19.000 0.066 0.000 0.822 77 A HN 0.408 nan 8.150 nan 0.000 0.443 78 Y N 0.349 120.650 120.300 0.001 0.000 2.145 78 Y HA -0.199 4.352 4.550 0.000 0.000 0.286 78 Y C 2.393 178.291 175.900 -0.004 0.000 1.145 78 Y CA 2.239 60.337 58.100 -0.002 0.000 1.148 78 Y CB -0.299 38.158 38.460 -0.005 0.000 0.981 78 Y HN 0.520 nan 8.280 nan 0.000 0.507 79 E N -1.035 119.198 120.200 0.057 0.000 2.118 79 E HA -0.207 4.143 4.350 0.000 0.000 0.195 79 E C 1.922 178.478 176.600 -0.074 0.000 0.992 79 E CA 1.891 58.281 56.400 -0.016 0.000 0.804 79 E CB -0.102 29.624 29.700 0.043 0.000 0.741 79 E HN 0.487 nan 8.360 nan 0.000 0.458 80 T N 0.800 115.327 114.554 -0.045 0.000 2.708 80 T HA -0.189 4.161 4.350 0.000 0.000 0.266 80 T C 1.784 176.432 174.700 -0.087 0.000 1.037 80 T CA 1.560 63.632 62.100 -0.047 0.000 1.146 80 T CB -0.216 68.644 68.868 -0.013 0.000 0.865 80 T HN 0.180 nan 8.240 nan 0.000 0.435 81 K N 0.721 121.045 120.400 -0.127 0.000 2.032 81 K HA -0.116 4.204 4.320 0.000 0.000 0.209 81 K C 2.201 178.682 176.600 -0.199 0.000 1.048 81 K CA 1.301 57.494 56.287 -0.157 0.000 0.927 81 K CB -0.330 32.056 32.500 -0.190 0.000 0.712 81 K HN 0.153 nan 8.250 nan 0.000 0.441 82 V N 1.145 120.880 119.914 -0.298 0.000 2.358 82 V HA -0.210 3.911 4.120 0.000 0.000 0.246 82 V C 2.458 178.470 176.094 -0.137 0.000 1.047 82 V CA 1.886 64.033 62.300 -0.255 0.000 1.035 82 V CB -0.644 30.986 31.823 -0.321 0.000 0.658 82 V HN 0.513 nan 8.190 nan 0.000 0.452 83 A N -0.113 122.641 122.820 -0.111 0.000 1.902 83 A HA -0.164 4.157 4.320 0.000 0.000 0.217 83 A C 2.382 179.935 177.584 -0.052 0.000 1.181 83 A CA 2.164 54.161 52.037 -0.067 0.000 0.623 83 A CB -0.685 18.283 19.000 -0.053 0.000 0.818 83 A HN 0.341 nan 8.150 nan 0.000 0.443 84 V N 0.031 119.912 119.914 -0.056 0.000 2.358 84 V HA -0.258 3.862 4.120 0.000 0.000 0.246 84 V C 2.353 178.424 176.094 -0.038 0.000 1.047 84 V CA 2.179 64.456 62.300 -0.039 0.000 1.035 84 V CB -0.935 30.868 31.823 -0.034 0.000 0.658 84 V HN 0.632 nan 8.190 nan 0.000 0.452 85 E N -0.046 120.121 120.200 -0.054 0.000 2.097 85 E HA -0.296 4.054 4.350 0.000 0.000 0.196 85 E C 2.171 178.749 176.600 -0.035 0.000 1.000 85 E CA 1.543 57.915 56.400 -0.048 0.000 0.804 85 E CB -0.155 29.504 29.700 -0.067 0.000 0.740 85 E HN 0.669 nan 8.360 nan 0.000 0.454 86 Q N -1.273 118.504 119.800 -0.039 0.000 2.403 86 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 86 Q C 0.859 176.853 176.000 -0.010 0.000 0.932 86 Q CA 0.496 56.284 55.803 -0.025 0.000 0.945 86 Q CB 1.066 29.786 28.738 -0.031 0.000 1.045 86 Q HN 0.407 nan 8.270 nan 0.000 0.511 87 G N 0.039 108.833 108.800 -0.011 0.000 2.227 87 G HA2 -0.145 3.815 3.960 0.000 0.000 0.168 87 G HA3 -0.145 3.815 3.960 0.000 0.000 0.168 87 G C 0.081 174.981 174.900 -0.000 0.000 1.006 87 G CA -0.297 44.802 45.100 -0.001 0.000 0.684 87 G HN 0.399 nan 8.290 nan 0.000 0.489 88 A N 0.258 123.074 122.820 -0.008 0.000 2.488 88 A HA 0.646 4.966 4.320 0.000 0.000 0.249 88 A C 0.936 178.515 177.584 -0.008 0.000 1.083 88 A CA 1.014 53.046 52.037 -0.009 0.000 0.768 88 A CB 0.254 19.243 19.000 -0.018 0.000 1.017 88 A HN 0.448 nan 8.150 nan 0.000 0.496 89 E N 0.935 121.132 120.200 -0.005 0.000 2.460 89 E HA 0.078 4.428 4.350 0.000 0.000 0.200 89 E C -0.299 176.297 176.600 -0.006 0.000 1.011 89 E CA 0.462 56.861 56.400 -0.003 0.000 0.912 89 E CB 0.418 30.120 29.700 0.003 0.000 0.953 89 E HN 0.837 nan 8.360 nan 0.000 0.494 90 E N 0.403 120.593 120.200 -0.017 0.000 2.356 90 E HA 0.382 4.732 4.350 0.000 0.000 0.275 90 E C -1.294 175.286 176.600 -0.034 0.000 0.904 90 E CA -0.843 55.541 56.400 -0.027 0.000 0.757 90 E CB 3.007 32.675 29.700 -0.054 0.000 1.232 90 E HN -0.068 nan 8.360 nan 0.000 0.442 91 V N -1.240 118.657 119.914 -0.027 0.000 2.709 91 V HA 0.610 4.730 4.120 0.000 0.000 0.308 91 V C -1.307 174.774 176.094 -0.023 0.000 1.062 91 V CA -0.902 61.381 62.300 -0.028 0.000 0.901 91 V CB 2.024 33.838 31.823 -0.014 0.000 1.003 91 V HN 0.529 nan 8.190 nan 0.000 0.425 92 D N 5.897 126.277 120.400 -0.034 0.000 2.460 92 D HA 0.539 5.180 4.640 0.000 0.000 0.232 92 D C 0.114 176.440 176.300 0.043 0.000 1.079 92 D CA -0.043 53.952 54.000 -0.008 0.000 0.864 92 D CB 1.556 42.330 40.800 -0.043 0.000 1.048 92 D HN 0.910 nan 8.370 nan 0.000 0.523 93 M N -0.467 119.173 119.600 0.066 0.000 2.342 93 M HA 0.632 5.112 4.480 0.000 0.000 0.332 93 M C -0.680 175.690 176.300 0.117 0.000 1.166 93 M CA -0.796 54.557 55.300 0.089 0.000 1.086 93 M CB 1.246 33.886 32.600 0.066 0.000 1.541 93 M HN -0.155 nan 8.290 nan 0.000 0.462 94 V N 3.935 123.922 119.914 0.121 0.000 2.481 94 V HA 0.388 4.508 4.120 0.000 0.000 0.286 94 V C 0.447 176.577 176.094 0.061 0.000 1.042 94 V CA -0.992 61.363 62.300 0.092 0.000 0.928 94 V CB 1.093 32.949 31.823 0.055 0.000 0.986 94 V HN 0.926 nan 8.190 nan 0.000 0.462 95 I N 1.200 121.805 120.570 0.059 0.000 2.993 95 I HA 0.247 4.417 4.170 0.000 0.000 0.286 95 I C 0.656 176.790 176.117 0.028 0.000 1.215 95 I CA 0.003 61.332 61.300 0.049 0.000 1.393 95 I CB 0.275 38.311 38.000 0.060 0.000 1.371 95 I HN 0.545 nan 8.210 nan 0.000 0.602 96 N N 4.192 122.901 118.700 0.016 0.000 2.448 96 N HA 0.202 4.943 4.740 0.000 0.000 0.250 96 N C 0.697 176.197 175.510 -0.016 0.000 1.136 96 N CA -0.014 53.032 53.050 -0.006 0.000 0.953 96 N CB 0.507 38.987 38.487 -0.012 0.000 1.251 96 N HN 0.722 nan 8.380 nan 0.000 0.502 97 I N 1.715 122.277 120.570 -0.014 0.000 2.394 97 I HA -0.144 4.026 4.170 0.000 0.000 0.251 97 I C 2.284 178.371 176.117 -0.050 0.000 1.136 97 I CA 0.795 62.086 61.300 -0.015 0.000 1.425 97 I CB -0.184 37.818 38.000 0.003 0.000 1.079 97 I HN 0.507 nan 8.210 nan 0.000 0.425 98 G N 1.098 109.862 108.800 -0.059 0.000 2.469 98 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 98 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 98 G C 1.730 176.578 174.900 -0.088 0.000 1.136 98 G CA 0.687 45.745 45.100 -0.070 0.000 0.759 98 G HN 0.258 nan 8.290 nan 0.000 0.562 99 M N -0.071 119.475 119.600 -0.091 0.000 2.117 99 M HA -0.058 4.422 4.480 0.000 0.000 0.262 99 M C 2.681 178.838 176.300 -0.237 0.000 1.065 99 M CA 0.897 56.119 55.300 -0.131 0.000 1.114 99 M CB -0.348 32.191 32.600 -0.102 0.000 1.361 99 M HN 0.112 nan 8.290 nan 0.000 0.408 100 V N 0.606 120.387 119.914 -0.221 0.000 2.287 100 V HA -0.264 3.856 4.120 0.000 0.000 0.248 100 V C 2.374 178.310 176.094 -0.263 0.000 1.053 100 V CA 1.612 63.719 62.300 -0.322 0.000 1.027 100 V CB -0.743 31.027 31.823 -0.089 0.000 0.646 100 V HN 0.394 nan 8.190 nan 0.000 0.447 101 K N 0.585 120.904 120.400 -0.136 0.000 2.211 101 K HA 0.026 4.347 4.320 0.000 0.000 0.203 101 K C 2.007 178.549 176.600 -0.097 0.000 1.050 101 K CA 1.390 57.625 56.287 -0.086 0.000 0.945 101 K CB -0.608 31.857 32.500 -0.058 0.000 0.732 101 K HN 0.494 nan 8.250 nan 0.000 0.451 102 A N 1.217 123.960 122.820 -0.128 0.000 2.238 102 A HA -0.018 4.302 4.320 0.000 0.000 0.208 102 A C 0.327 177.827 177.584 -0.140 0.000 1.177 102 A CA 0.277 52.248 52.037 -0.110 0.000 0.804 102 A CB -0.294 18.648 19.000 -0.096 0.000 0.823 102 A HN 0.358 nan 8.150 nan 0.000 0.482 103 K N -1.062 119.186 120.400 -0.253 0.000 3.160 103 K HA -0.172 4.148 4.320 0.000 0.000 0.280 103 K C -0.498 175.933 176.600 -0.281 0.000 1.154 103 K CA 1.196 57.295 56.287 -0.314 0.000 0.822 103 K CB -1.546 30.942 32.500 -0.020 0.000 1.239 103 K HN 0.552 nan 8.250 nan 0.000 0.489 104 K N 0.937 121.148 120.400 -0.314 0.000 2.502 104 K HA 0.089 4.410 4.320 0.000 0.000 0.244 104 K C 0.345 176.853 176.600 -0.155 0.000 1.249 104 K CA -0.205 55.988 56.287 -0.156 0.000 1.193 104 K CB -0.013 32.422 32.500 -0.108 0.000 1.674 104 K HN 0.164 nan 8.250 nan 0.000 0.302 105 Y N 0.579 120.884 120.300 0.008 0.000 2.293 105 Y HA -0.192 4.359 4.550 0.001 0.000 0.291 105 Y C 1.650 177.556 175.900 0.010 0.000 1.137 105 Y CA 1.055 59.162 58.100 0.010 0.000 1.202 105 Y CB 0.077 38.543 38.460 0.011 0.000 0.990 105 Y HN 0.391 nan 8.280 nan 0.000 0.537 106 D N 0.003 120.488 120.400 0.143 0.000 2.144 106 D HA -0.161 4.479 4.640 0.000 0.000 0.199 106 D C 1.532 177.865 176.300 0.055 0.000 0.984 106 D CA 1.446 55.497 54.000 0.084 0.000 0.834 106 D CB -0.238 40.597 40.800 0.058 0.000 0.955 106 D HN 0.346 nan 8.370 nan 0.000 0.465 107 D N -0.026 120.393 120.400 0.032 0.000 2.117 107 D HA -0.080 4.560 4.640 0.000 0.000 0.198 107 D C 2.329 178.641 176.300 0.021 0.000 0.982 107 D CA 0.284 54.292 54.000 0.013 0.000 0.828 107 D CB -0.234 40.558 40.800 -0.012 0.000 0.967 107 D HN 0.047 nan 8.370 nan 0.000 0.464 108 V N 1.086 121.017 119.914 0.029 0.000 2.287 108 V HA -0.255 3.865 4.120 0.000 0.000 0.248 108 V C 2.451 178.588 176.094 0.070 0.000 1.053 108 V CA 1.905 64.237 62.300 0.053 0.000 1.027 108 V CB -0.446 31.439 31.823 0.103 0.000 0.646 108 V HN 0.236 nan 8.190 nan 0.000 0.447 109 E N 0.013 120.263 120.200 0.083 0.000 2.077 109 E HA -0.251 4.100 4.350 0.000 0.000 0.193 109 E C 2.284 178.913 176.600 0.048 0.000 0.989 109 E CA 1.345 57.785 56.400 0.067 0.000 0.800 109 E CB -0.037 29.702 29.700 0.064 0.000 0.746 109 E HN 0.579 nan 8.360 nan 0.000 0.452 110 K N 0.317 120.741 120.400 0.041 0.000 2.097 110 K HA -0.171 4.149 4.320 0.000 0.000 0.206 110 K C 1.918 178.536 176.600 0.030 0.000 1.049 110 K CA 1.442 57.748 56.287 0.031 0.000 0.933 110 K CB -0.120 32.395 32.500 0.025 0.000 0.717 110 K HN 0.121 nan 8.250 nan 0.000 0.442 111 D N 0.418 120.836 120.400 0.031 0.000 2.097 111 D HA -0.139 4.501 4.640 0.000 0.000 0.195 111 D C 1.726 178.048 176.300 0.036 0.000 0.989 111 D CA 0.958 54.976 54.000 0.030 0.000 0.827 111 D CB 0.136 40.952 40.800 0.026 0.000 0.966 111 D HN -0.118 nan 8.370 nan 0.000 0.456 112 V N 0.201 120.141 119.914 0.043 0.000 2.295 112 V HA -0.221 3.899 4.120 0.000 0.000 0.246 112 V C 2.384 178.502 176.094 0.040 0.000 1.049 112 V CA 1.826 64.154 62.300 0.045 0.000 1.024 112 V CB -0.635 31.220 31.823 0.052 0.000 0.648 112 V HN 0.165 nan 8.190 nan 0.000 0.447 113 K N 1.188 121.610 120.400 0.036 0.000 2.152 113 K HA -0.109 4.211 4.320 0.000 0.000 0.206 113 K C 2.013 178.630 176.600 0.029 0.000 1.048 113 K CA 1.707 58.013 56.287 0.031 0.000 0.933 113 K CB -0.715 31.802 32.500 0.029 0.000 0.721 113 K HN 0.402 nan 8.250 nan 0.000 0.447 114 A N -0.067 122.771 122.820 0.030 0.000 1.902 114 A HA -0.105 4.216 4.320 0.000 0.000 0.217 114 A C 2.292 179.894 177.584 0.031 0.000 1.181 114 A CA 1.870 53.925 52.037 0.030 0.000 0.623 114 A CB -0.665 18.354 19.000 0.031 0.000 0.818 114 A HN 0.128 nan 8.150 nan 0.000 0.443 115 V N -0.609 119.324 119.914 0.032 0.000 2.379 115 V HA -0.182 3.938 4.120 0.000 0.000 0.245 115 V C 2.562 178.672 176.094 0.026 0.000 1.044 115 V CA 1.695 64.013 62.300 0.030 0.000 1.036 115 V CB -0.676 31.168 31.823 0.035 0.000 0.664 115 V HN 0.355 nan 8.190 nan 0.000 0.453 116 V N 0.433 120.365 119.914 0.029 0.000 2.282 116 V HA -0.315 3.806 4.120 0.000 0.000 0.249 116 V C 2.342 178.449 176.094 0.021 0.000 1.057 116 V CA 2.381 64.698 62.300 0.028 0.000 1.032 116 V CB -0.738 31.103 31.823 0.030 0.000 0.645 116 V HN 0.560 nan 8.190 nan 0.000 0.447 117 D N 0.379 120.792 120.400 0.021 0.000 2.104 117 D HA -0.152 4.488 4.640 0.000 0.000 0.194 117 D C 2.177 178.485 176.300 0.014 0.000 0.994 117 D CA 1.820 55.831 54.000 0.018 0.000 0.830 117 D CB -0.394 40.418 40.800 0.019 0.000 0.959 117 D HN 0.468 nan 8.370 nan 0.000 0.452 118 A N 0.715 123.543 122.820 0.013 0.000 2.067 118 A HA -0.118 4.202 4.320 0.000 0.000 0.219 118 A C 2.252 179.834 177.584 -0.004 0.000 1.158 118 A CA 1.835 53.875 52.037 0.004 0.000 0.661 118 A CB -0.491 18.512 19.000 0.005 0.000 0.801 118 A HN 0.305 nan 8.150 nan 0.000 0.452 119 S N -1.073 114.629 115.700 0.003 0.000 2.423 119 S HA 0.265 4.735 4.470 0.000 0.000 0.231 119 S C 1.680 176.280 174.600 -0.000 0.000 1.014 119 S CA 1.361 59.561 58.200 0.000 0.000 0.965 119 S CB -0.967 62.240 63.200 0.010 0.000 0.785 119 S HN 1.925 nan 8.310 nan 0.000 0.495 120 G N 2.054 110.855 108.800 0.003 0.000 2.591 120 G HA2 -0.362 3.599 3.960 0.000 0.000 0.298 120 G HA3 -0.362 3.599 3.960 0.000 0.000 0.298 120 G C 0.978 175.881 174.900 0.006 0.000 1.195 120 G CA 1.406 46.507 45.100 0.003 0.000 0.989 120 G HN 1.242 nan 8.290 nan 0.000 0.551 121 K N 0.124 120.526 120.400 0.004 0.000 2.439 121 K HA 0.703 5.023 4.320 0.000 0.000 0.197 121 K C 1.637 178.242 176.600 0.010 0.000 1.041 121 K CA 2.108 58.399 56.287 0.007 0.000 0.970 121 K CB -0.523 31.980 32.500 0.005 0.000 0.773 121 K HN 2.237 nan 8.250 nan 0.000 0.479 122 A N 0.385 123.209 122.820 0.007 0.000 2.407 122 A HA 0.580 4.900 4.320 0.000 0.000 0.248 122 A C 0.282 177.877 177.584 0.018 0.000 1.082 122 A CA -0.462 51.579 52.037 0.008 0.000 0.785 122 A CB 0.103 19.102 19.000 -0.001 0.000 1.020 122 A HN 0.726 nan 8.150 nan 0.000 0.489 123 L N 1.815 123.053 121.223 0.025 0.000 2.417 123 L HA 0.443 4.783 4.340 0.000 0.000 0.268 123 L C -0.043 176.852 176.870 0.043 0.000 1.158 123 L CA 0.057 54.926 54.840 0.048 0.000 0.819 123 L CB 0.976 43.076 42.059 0.068 0.000 1.112 123 L HN 0.678 nan 8.230 nan 0.000 0.458 124 T N 4.664 119.258 114.554 0.066 0.000 2.771 124 T HA 0.425 4.775 4.350 0.000 0.000 0.281 124 T C -0.724 174.037 174.700 0.103 0.000 0.982 124 T CA -0.672 61.465 62.100 0.062 0.000 0.978 124 T CB 1.077 69.978 68.868 0.056 0.000 0.930 124 T HN 0.521 nan 8.240 nan 0.000 0.447 125 K N 1.993 122.436 120.400 0.071 0.000 2.259 125 K HA 0.707 5.027 4.320 0.000 0.000 0.252 125 K C -1.148 175.504 176.600 0.087 0.000 0.936 125 K CA -0.967 55.381 56.287 0.101 0.000 0.810 125 K CB 2.379 34.879 32.500 -0.000 0.000 1.143 125 K HN 0.261 nan 8.250 nan 0.000 0.427 126 V N 4.044 124.024 119.914 0.109 0.000 2.378 126 V HA 0.333 4.453 4.120 0.000 0.000 0.288 126 V C -0.126 176.028 176.094 0.099 0.000 1.016 126 V CA -0.842 61.515 62.300 0.094 0.000 0.840 126 V CB 1.176 33.051 31.823 0.087 0.000 0.994 126 V HN 0.654 nan 8.190 nan 0.000 0.431 127 I N 6.081 126.711 120.570 0.101 0.000 2.379 127 I HA 0.234 4.404 4.170 0.000 0.000 0.290 127 I C 1.359 177.528 176.117 0.086 0.000 1.063 127 I CA 0.014 61.376 61.300 0.103 0.000 1.351 127 I CB 1.036 39.119 38.000 0.138 0.000 1.410 127 I HN 0.740 nan 8.210 nan 0.000 0.505 128 I N 2.040 122.656 120.570 0.076 0.000 3.603 128 I HA 0.205 4.375 4.170 0.000 0.000 0.297 128 I C 0.594 176.744 176.117 0.055 0.000 1.269 128 I CA 0.056 61.398 61.300 0.070 0.000 1.361 128 I CB -0.083 37.960 38.000 0.072 0.000 1.063 128 I HN 0.631 nan 8.210 nan 0.000 0.448 129 E N 0.592 120.810 120.200 0.029 0.000 2.291 129 E HA -0.233 4.117 4.350 0.000 0.000 0.181 129 E C 0.877 177.427 176.600 -0.085 0.000 1.480 129 E CA 0.521 56.898 56.400 -0.038 0.000 0.674 129 E CB -1.592 28.110 29.700 0.004 0.000 1.108 129 E HN 0.652 nan 8.360 nan 0.000 0.357 130 C N 0.195 119.456 119.300 -0.065 0.000 2.396 130 C HA -0.328 4.132 4.460 0.000 0.000 0.277 130 C C 2.938 177.853 174.990 -0.124 0.000 1.231 130 C CA 1.126 60.120 59.018 -0.039 0.000 1.775 130 C CB -1.790 25.963 27.740 0.021 0.000 2.036 130 C HN 0.980 nan 8.230 nan 0.000 0.484 131 C N -1.270 117.789 119.300 -0.402 0.000 2.409 131 C HA -0.141 4.319 4.460 0.000 0.000 0.284 131 C C 2.045 176.806 174.990 -0.382 0.000 1.354 131 C CA 0.754 59.336 59.018 -0.725 0.000 1.787 131 C CB -1.991 24.975 27.740 -1.291 0.000 1.900 131 C HN 0.645 nan 8.230 nan 0.000 0.520 132 Y N 0.719 120.958 120.300 -0.102 0.000 2.458 132 Y HA 0.552 5.103 4.550 0.000 0.000 0.256 132 Y C 1.078 176.970 175.900 -0.014 0.000 1.159 132 Y CA -0.720 57.349 58.100 -0.052 0.000 1.261 132 Y CB -0.365 38.065 38.460 -0.051 0.000 1.119 132 Y HN 0.277 nan 8.280 nan 0.000 0.524 133 L N 0.312 121.604 121.223 0.115 0.000 2.334 133 L HA 0.445 4.785 4.340 0.000 0.000 0.273 133 L C 0.677 177.598 176.870 0.083 0.000 1.013 133 L CA -0.991 53.908 54.840 0.098 0.000 0.816 133 L CB 1.743 43.855 42.059 0.088 0.000 1.278 133 L HN 0.032 nan 8.230 nan 0.000 0.431 134 T N -2.508 112.095 114.554 0.081 0.000 2.788 134 T HA 0.118 4.468 4.350 0.000 0.000 0.287 134 T C 0.942 175.680 174.700 0.063 0.000 1.007 134 T CA -0.606 61.536 62.100 0.069 0.000 1.005 134 T CB 0.797 69.704 68.868 0.064 0.000 1.012 134 T HN 0.473 nan 8.240 nan 0.000 0.530 135 N N 0.506 119.236 118.700 0.050 0.000 2.188 135 N HA -0.085 4.655 4.740 0.000 0.000 0.184 135 N C 1.841 177.372 175.510 0.034 0.000 1.018 135 N CA 1.121 54.194 53.050 0.040 0.000 0.858 135 N CB -0.345 38.160 38.487 0.029 0.000 0.989 135 N HN 0.713 nan 8.380 nan 0.000 0.426 136 E N 0.877 121.098 120.200 0.035 0.000 2.085 136 E HA -0.181 4.170 4.350 0.000 0.000 0.194 136 E C 1.583 178.204 176.600 0.034 0.000 0.994 136 E CA 1.003 57.418 56.400 0.025 0.000 0.801 136 E CB -0.031 29.689 29.700 0.034 0.000 0.743 136 E HN 0.512 nan 8.360 nan 0.000 0.453 137 E N 0.661 120.913 120.200 0.087 0.000 2.072 137 E HA -0.154 4.196 4.350 0.000 0.000 0.191 137 E C 2.027 178.692 176.600 0.107 0.000 0.985 137 E CA 0.849 57.341 56.400 0.153 0.000 0.801 137 E CB 0.045 29.848 29.700 0.170 0.000 0.750 137 E HN 0.127 nan 8.360 nan 0.000 0.452 138 K N 0.489 120.933 120.400 0.074 0.000 2.044 138 K HA -0.170 4.150 4.320 0.000 0.000 0.210 138 K C 2.196 178.815 176.600 0.031 0.000 1.049 138 K CA 1.468 57.789 56.287 0.056 0.000 0.927 138 K CB -0.274 32.254 32.500 0.047 0.000 0.713 138 K HN -0.026 nan 8.250 nan 0.000 0.443 139 V N 1.413 121.332 119.914 0.008 0.000 2.255 139 V HA -0.256 3.864 4.120 0.000 0.000 0.247 139 V C 2.364 178.424 176.094 -0.058 0.000 1.051 139 V CA 2.154 64.442 62.300 -0.021 0.000 1.018 139 V CB -0.437 31.369 31.823 -0.028 0.000 0.641 139 V HN 0.354 nan 8.190 nan 0.000 0.445 140 E N 0.174 120.303 120.200 -0.118 0.000 2.072 140 E HA -0.152 4.198 4.350 0.000 0.000 0.191 140 E C 2.023 178.529 176.600 -0.156 0.000 0.985 140 E CA 1.424 57.661 56.400 -0.271 0.000 0.801 140 E CB -0.378 28.908 29.700 -0.690 0.000 0.750 140 E HN 0.336 nan 8.360 nan 0.000 0.452 141 V N -0.072 119.844 119.914 0.004 0.000 2.287 141 V HA -0.361 3.759 4.120 0.000 0.000 0.248 141 V C 2.538 178.663 176.094 0.051 0.000 1.053 141 V CA 1.850 64.211 62.300 0.101 0.000 1.027 141 V CB -0.631 31.279 31.823 0.145 0.000 0.646 141 V HN 0.480 nan 8.190 nan 0.000 0.447 142 C N -0.237 119.080 119.300 0.029 0.000 2.413 142 C HA -0.182 4.278 4.460 0.000 0.000 0.276 142 C C 2.752 177.745 174.990 0.005 0.000 1.248 142 C CA 1.125 60.156 59.018 0.022 0.000 1.742 142 C CB -1.059 26.689 27.740 0.015 0.000 2.017 142 C HN 0.554 nan 8.230 nan 0.000 0.481 143 K N 0.199 120.588 120.400 -0.019 0.000 2.057 143 K HA -0.121 4.199 4.320 0.000 0.000 0.207 143 K C 2.289 178.884 176.600 -0.010 0.000 1.049 143 K CA 1.124 57.395 56.287 -0.026 0.000 0.931 143 K CB -0.188 32.278 32.500 -0.057 0.000 0.714 143 K HN 0.381 nan 8.250 nan 0.000 0.440 144 R N 0.615 121.116 120.500 0.001 0.000 2.092 144 R HA -0.062 4.279 4.340 0.000 0.000 0.231 144 R C 2.373 178.697 176.300 0.040 0.000 1.119 144 R CA 0.966 57.085 56.100 0.032 0.000 0.970 144 R CB -1.252 29.095 30.300 0.078 0.000 0.864 144 R HN 0.297 nan 8.270 nan 0.000 0.440 145 C N 0.094 119.419 119.300 0.042 0.000 2.429 145 C HA -0.040 4.420 4.460 0.000 0.000 0.277 145 C C 2.881 177.889 174.990 0.030 0.000 1.262 145 C CA 0.489 59.533 59.018 0.044 0.000 1.733 145 C CB -0.838 26.933 27.740 0.052 0.000 2.010 145 C HN 0.193 nan 8.230 nan 0.000 0.483 146 V N 1.520 121.444 119.914 0.017 0.000 2.343 146 V HA -0.222 3.898 4.120 0.000 0.000 0.247 146 V C 2.743 178.842 176.094 0.009 0.000 1.051 146 V CA 2.245 64.549 62.300 0.006 0.000 1.036 146 V CB -1.299 30.521 31.823 -0.005 0.000 0.654 146 V HN 0.601 nan 8.190 nan 0.000 0.451 147 A N -0.075 122.752 122.820 0.010 0.000 1.978 147 A HA -0.096 4.225 4.320 0.000 0.000 0.220 147 A C 2.287 179.882 177.584 0.018 0.000 1.170 147 A CA 2.003 54.047 52.037 0.012 0.000 0.636 147 A CB -0.606 18.402 19.000 0.012 0.000 0.810 147 A HN 0.602 nan 8.150 nan 0.000 0.448 148 A N -2.160 120.675 122.820 0.024 0.000 2.169 148 A HA 0.402 4.722 4.320 0.000 0.000 0.212 148 A C 1.803 179.402 177.584 0.025 0.000 1.153 148 A CA 1.298 53.352 52.037 0.028 0.000 0.756 148 A CB -0.716 18.306 19.000 0.036 0.000 0.813 148 A HN 1.897 nan 8.150 nan 0.000 0.471 149 G N -2.128 106.685 108.800 0.022 0.000 2.144 149 G HA2 0.144 4.104 3.960 0.000 0.000 0.218 149 G HA3 0.144 4.104 3.960 0.000 0.000 0.218 149 G C 0.345 175.262 174.900 0.028 0.000 0.988 149 G CA 0.177 45.289 45.100 0.021 0.000 0.659 149 G HN 1.514 nan 8.290 nan 0.000 0.522 150 A N -0.235 122.607 122.820 0.037 0.000 2.440 150 A HA 0.671 4.991 4.320 0.000 0.000 0.251 150 A C 1.132 178.747 177.584 0.052 0.000 1.089 150 A CA 1.036 53.106 52.037 0.055 0.000 0.779 150 A CB 0.343 19.384 19.000 0.068 0.000 1.022 150 A HN 0.376 nan 8.150 nan 0.000 0.492 151 E N 0.300 120.549 120.200 0.082 0.000 2.152 151 E HA 0.024 4.374 4.350 0.000 0.000 0.192 151 E C -0.731 175.869 176.600 0.001 0.000 0.983 151 E CA 1.363 57.799 56.400 0.059 0.000 0.818 151 E CB -0.031 29.750 29.700 0.135 0.000 0.758 151 E HN 0.700 nan 8.360 nan 0.000 0.467 152 Y N -1.142 119.167 120.300 0.015 0.000 2.512 152 Y HA 0.386 4.936 4.550 0.000 0.000 0.348 152 Y C -0.560 175.355 175.900 0.025 0.000 0.990 152 Y CA -1.441 56.670 58.100 0.019 0.000 1.033 152 Y CB 1.802 40.273 38.460 0.019 0.000 1.259 152 Y HN -0.264 nan 8.280 nan 0.000 0.461 153 V N 0.416 120.445 119.914 0.193 0.000 2.667 153 V HA 0.733 4.853 4.120 0.000 0.000 0.308 153 V C -1.010 175.192 176.094 0.180 0.000 1.048 153 V CA -1.073 61.317 62.300 0.149 0.000 0.928 153 V CB 1.741 33.615 31.823 0.085 0.000 1.004 153 V HN 0.774 nan 8.190 nan 0.000 0.444 154 K N 1.719 122.199 120.400 0.134 0.000 2.468 154 K HA 0.470 4.791 4.320 0.000 0.000 0.252 154 K C 0.973 177.628 176.600 0.090 0.000 0.932 154 K CA 0.104 56.461 56.287 0.117 0.000 0.794 154 K CB 2.417 34.974 32.500 0.096 0.000 1.241 154 K HN 0.989 nan 8.250 nan 0.000 0.428 155 T N -0.660 113.941 114.554 0.080 0.000 2.777 155 T HA 0.011 4.361 4.350 0.000 0.000 0.266 155 T C 0.406 175.133 174.700 0.045 0.000 1.040 155 T CA 0.802 62.938 62.100 0.061 0.000 1.141 155 T CB -0.142 68.760 68.868 0.057 0.000 0.868 155 T HN 0.411 nan 8.240 nan 0.000 0.444 156 S N -0.289 115.446 115.700 0.058 0.000 2.565 156 S HA 0.462 4.932 4.470 0.000 0.000 0.269 156 S C 0.765 175.436 174.600 0.118 0.000 1.153 156 S CA -0.312 57.913 58.200 0.043 0.000 0.835 156 S CB 1.719 64.931 63.200 0.020 0.000 1.122 156 S HN 0.500 nan 8.310 nan 0.000 0.462 157 T N -1.588 113.041 114.554 0.126 0.000 3.054 157 T HA 0.364 4.714 4.350 0.000 0.000 0.259 157 T C 1.584 176.527 174.700 0.406 0.000 1.092 157 T CA 1.099 63.377 62.100 0.297 0.000 1.121 157 T CB -0.404 68.457 68.868 -0.011 0.000 0.912 157 T HN 1.926 nan 8.240 nan 0.000 0.489 158 G N 0.555 109.475 108.800 0.200 0.000 2.199 158 G HA2 -0.248 3.713 3.960 0.000 0.000 0.254 158 G HA3 -0.248 3.713 3.960 0.000 0.000 0.254 158 G C 0.459 175.355 174.900 -0.007 0.000 0.982 158 G CA 0.285 45.446 45.100 0.102 0.000 0.632 158 G HN 0.538 nan 8.290 nan 0.000 0.529 159 F N 1.548 121.482 119.950 -0.025 0.000 2.704 159 F HA 0.454 4.981 4.527 0.000 0.000 0.304 159 F C 2.071 177.840 175.800 -0.051 0.000 1.094 159 F CA 0.231 58.205 58.000 -0.044 0.000 1.275 159 F CB 0.377 39.310 39.000 -0.112 0.000 1.073 159 F HN 0.358 nan 8.300 nan 0.000 0.586 160 G N -0.220 108.606 108.800 0.043 0.000 2.509 160 G HA2 0.254 4.214 3.960 0.000 0.000 0.269 160 G HA3 0.254 4.214 3.960 0.000 0.000 0.269 160 G C 1.116 175.959 174.900 -0.095 0.000 1.416 160 G CA 0.398 45.460 45.100 -0.064 0.000 1.052 160 G HN 0.176 nan 8.290 nan 0.000 0.542 161 T N -2.414 112.031 114.554 -0.182 0.000 2.857 161 T HA 0.015 4.366 4.350 0.000 0.000 0.266 161 T C 0.864 175.540 174.700 -0.040 0.000 1.048 161 T CA 1.663 63.722 62.100 -0.069 0.000 1.139 161 T CB -0.520 68.336 68.868 -0.020 0.000 0.874 161 T HN 0.851 nan 8.240 nan 0.000 0.455 162 H N -1.320 117.677 119.070 -0.121 0.000 2.990 162 H HA 0.689 5.246 4.556 0.000 0.000 0.343 162 H C 0.066 175.337 175.328 -0.096 0.000 1.270 162 H CA -0.931 55.065 56.048 -0.088 0.000 1.118 162 H CB 1.359 31.083 29.762 -0.064 0.000 1.861 162 H HN 0.190 nan 8.280 nan 0.000 0.544 163 G N 0.003 108.903 108.800 0.168 0.000 3.134 163 G HA2 0.515 4.476 3.960 0.000 0.000 0.158 163 G HA3 0.515 4.476 3.960 0.000 0.000 0.158 163 G C -0.450 174.529 174.900 0.133 0.000 1.334 163 G CA -0.315 44.838 45.100 0.089 0.000 1.001 163 G HN 0.811 nan 8.290 nan 0.000 0.600 164 A N 0.191 123.051 122.820 0.067 0.000 2.488 164 A HA 0.542 4.862 4.320 0.000 0.000 0.249 164 A C 0.656 178.258 177.584 0.030 0.000 1.083 164 A CA 0.792 52.860 52.037 0.051 0.000 0.768 164 A CB -0.439 18.579 19.000 0.030 0.000 1.017 164 A HN 1.333 nan 8.150 nan 0.000 0.496 165 T N 0.458 115.027 114.554 0.025 0.000 2.887 165 T HA 0.619 4.969 4.350 0.000 0.000 0.288 165 T C -2.302 172.394 174.700 -0.006 0.000 1.021 165 T CA -1.895 60.198 62.100 -0.012 0.000 1.000 165 T CB 1.895 70.739 68.868 -0.039 0.000 1.034 165 T HN 0.240 nan 8.240 nan 0.000 0.467 166 P HA -0.039 nan 4.420 nan 0.000 0.218 166 P C 1.075 178.369 177.300 -0.009 0.000 1.148 166 P CA 0.998 64.087 63.100 -0.017 0.000 0.822 166 P CB 0.153 31.836 31.700 -0.028 0.000 0.784 167 E N -0.460 119.734 120.200 -0.011 0.000 2.077 167 E HA -0.163 4.187 4.350 0.000 0.000 0.193 167 E C 1.753 178.358 176.600 0.007 0.000 0.989 167 E CA 1.209 57.606 56.400 -0.005 0.000 0.800 167 E CB -0.834 28.861 29.700 -0.009 0.000 0.746 167 E HN 0.253 nan 8.360 nan 0.000 0.452 168 D N -0.237 120.172 120.400 0.015 0.000 2.117 168 D HA -0.106 4.534 4.640 0.000 0.000 0.198 168 D C 2.013 178.330 176.300 0.028 0.000 0.982 168 D CA 0.791 54.809 54.000 0.029 0.000 0.828 168 D CB -0.286 40.542 40.800 0.046 0.000 0.967 168 D HN 0.013 nan 8.370 nan 0.000 0.464 169 V N 1.193 121.122 119.914 0.025 0.000 2.282 169 V HA -0.275 3.845 4.120 0.000 0.000 0.249 169 V C 2.475 178.581 176.094 0.021 0.000 1.057 169 V CA 1.848 64.165 62.300 0.028 0.000 1.032 169 V CB -0.464 31.374 31.823 0.025 0.000 0.645 169 V HN 0.199 nan 8.190 nan 0.000 0.447 170 K N -0.333 120.074 120.400 0.012 0.000 2.026 170 K HA -0.206 4.114 4.320 0.000 0.000 0.208 170 K C 2.183 178.788 176.600 0.008 0.000 1.048 170 K CA 1.689 57.980 56.287 0.007 0.000 0.929 170 K CB -0.262 32.238 32.500 0.001 0.000 0.713 170 K HN 0.326 nan 8.250 nan 0.000 0.439 171 L N 1.367 122.596 121.223 0.010 0.000 2.042 171 L HA -0.148 4.192 4.340 0.000 0.000 0.210 171 L C 2.149 179.025 176.870 0.011 0.000 1.076 171 L CA 1.714 56.560 54.840 0.010 0.000 0.749 171 L CB -0.318 41.749 42.059 0.014 0.000 0.893 171 L HN 0.288 nan 8.230 nan 0.000 0.432 172 M N -1.020 118.591 119.600 0.017 0.000 2.099 172 M HA -0.199 4.282 4.480 0.000 0.000 0.262 172 M C 2.263 178.569 176.300 0.010 0.000 1.067 172 M CA 1.816 57.127 55.300 0.019 0.000 1.124 172 M CB -0.333 32.287 32.600 0.033 0.000 1.353 172 M HN 0.072 nan 8.290 nan 0.000 0.410 173 K N 0.717 121.123 120.400 0.009 0.000 2.097 173 K HA -0.136 4.184 4.320 0.000 0.000 0.205 173 K C 1.298 177.895 176.600 -0.005 0.000 1.050 173 K CA 1.562 57.849 56.287 -0.000 0.000 0.938 173 K CB -0.293 32.210 32.500 0.004 0.000 0.718 173 K HN 0.183 nan 8.250 nan 0.000 0.442 174 D N -0.506 119.893 120.400 -0.002 0.000 2.182 174 D HA -0.120 4.520 4.640 0.000 0.000 0.201 174 D C 1.507 177.801 176.300 -0.009 0.000 0.986 174 D CA 1.451 55.447 54.000 -0.005 0.000 0.847 174 D CB -0.240 40.557 40.800 -0.004 0.000 0.942 174 D HN 0.281 nan 8.370 nan 0.000 0.467 175 T N 0.154 114.703 114.554 -0.008 0.000 2.770 175 T HA -0.080 4.271 4.350 0.000 0.000 0.263 175 T C 2.154 176.845 174.700 -0.015 0.000 1.039 175 T CA 1.468 63.561 62.100 -0.012 0.000 1.142 175 T CB -0.104 68.758 68.868 -0.009 0.000 0.868 175 T HN 0.179 nan 8.240 nan 0.000 0.435 176 V N -0.662 119.243 119.914 -0.015 0.000 3.235 176 V HA 0.442 4.562 4.120 0.000 0.000 0.259 176 V C 1.663 177.740 176.094 -0.028 0.000 1.133 176 V CA 0.520 62.806 62.300 -0.022 0.000 1.128 176 V CB -1.464 30.343 31.823 -0.027 0.000 0.757 176 V HN 0.565 nan 8.190 nan 0.000 0.469 177 G N 1.552 110.338 108.800 -0.024 0.000 2.634 177 G HA2 -0.385 3.575 3.960 0.000 0.000 0.309 177 G HA3 -0.385 3.575 3.960 0.000 0.000 0.309 177 G C 0.374 175.253 174.900 -0.036 0.000 1.265 177 G CA 0.811 45.896 45.100 -0.025 0.000 0.998 177 G HN 0.503 nan 8.290 nan 0.000 0.551 178 D N 1.612 121.991 120.400 -0.034 0.000 2.339 178 D HA 0.318 4.958 4.640 0.000 0.000 0.217 178 D C 2.406 178.676 176.300 -0.051 0.000 1.050 178 D CA 1.374 55.348 54.000 -0.044 0.000 0.856 178 D CB -0.023 40.758 40.800 -0.032 0.000 0.922 178 D HN 0.741 nan 8.370 nan 0.000 0.518 179 K N 0.428 120.800 120.400 -0.046 0.000 2.366 179 K HA 0.430 4.751 4.320 0.000 0.000 0.198 179 K C 0.952 177.515 176.600 -0.061 0.000 1.044 179 K CA 1.042 57.303 56.287 -0.044 0.000 0.973 179 K CB 0.274 32.756 32.500 -0.030 0.000 0.767 179 K HN 0.259 nan 8.250 nan 0.000 0.475 180 A N -0.865 121.903 122.820 -0.087 0.000 2.602 180 A HA 0.760 5.080 4.320 0.000 0.000 0.290 180 A C -1.217 176.237 177.584 -0.216 0.000 1.114 180 A CA -0.663 51.291 52.037 -0.137 0.000 0.683 180 A CB 0.954 19.903 19.000 -0.085 0.000 1.281 180 A HN 0.191 nan 8.150 nan 0.000 0.416 181 L N 0.181 121.145 121.223 -0.431 0.000 2.332 181 L HA 0.720 5.060 4.340 0.000 0.000 0.269 181 L C -0.710 175.929 176.870 -0.385 0.000 1.016 181 L CA -1.157 53.339 54.840 -0.573 0.000 0.809 181 L CB 1.765 43.149 42.059 -1.124 0.000 1.280 181 L HN 0.435 nan 8.230 nan 0.000 0.447 182 V N 1.238 121.093 119.914 -0.097 0.000 2.459 182 V HA 0.359 4.479 4.120 0.000 0.000 0.295 182 V C -0.258 176.033 176.094 0.329 0.000 1.029 182 V CA -0.743 61.637 62.300 0.134 0.000 0.874 182 V CB 1.703 33.571 31.823 0.075 0.000 0.985 182 V HN 0.621 nan 8.190 nan 0.000 0.438 183 K N 3.527 124.136 120.400 0.347 0.000 2.307 183 K HA 0.782 5.102 4.320 0.000 0.000 0.263 183 K C -0.424 176.251 176.600 0.126 0.000 0.973 183 K CA -0.432 55.985 56.287 0.216 0.000 0.846 183 K CB 1.547 34.088 32.500 0.067 0.000 1.100 183 K HN 0.836 nan 8.250 nan 0.000 0.438 184 A N 2.977 125.856 122.820 0.099 0.000 2.290 184 A HA 0.774 5.095 4.320 0.000 0.000 0.310 184 A C -0.954 176.657 177.584 0.045 0.000 1.202 184 A CA -0.454 51.622 52.037 0.064 0.000 0.837 184 A CB 1.034 20.062 19.000 0.047 0.000 1.139 184 A HN 0.813 nan 8.150 nan 0.000 0.509 185 A N 1.310 124.156 122.820 0.044 0.000 2.549 185 A HA 0.898 5.219 4.320 0.000 0.000 0.297 185 A C 0.051 177.660 177.584 0.041 0.000 1.061 185 A CA -0.043 52.017 52.037 0.038 0.000 0.690 185 A CB 1.118 20.149 19.000 0.053 0.000 1.287 185 A HN 2.793 nan 8.150 nan 0.000 0.402 186 G N -0.163 108.655 108.800 0.029 0.000 3.439 186 G HA2 0.517 4.477 3.960 0.000 0.000 0.686 186 G HA3 0.517 4.477 3.960 0.000 0.000 0.686 186 G C 1.230 176.135 174.900 0.008 0.000 1.075 186 G CA 0.834 45.947 45.100 0.022 0.000 0.926 186 G HN 2.905 nan 8.290 nan 0.000 0.485 187 G N 0.339 109.133 108.800 -0.009 0.000 2.143 187 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 187 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 187 G C 0.467 175.358 174.900 -0.015 0.000 0.991 187 G CA 0.541 45.633 45.100 -0.013 0.000 0.689 187 G HN 1.671 nan 8.290 nan 0.000 0.522 188 I N 0.338 120.898 120.570 -0.016 0.000 2.291 188 I HA 0.364 4.535 4.170 0.000 0.000 0.292 188 I C 1.447 177.552 176.117 -0.020 0.000 1.064 188 I CA -0.451 60.837 61.300 -0.021 0.000 1.269 188 I CB 0.933 38.920 38.000 -0.022 0.000 1.418 188 I HN 0.099 nan 8.210 nan 0.000 0.485 189 R N 2.600 123.092 120.500 -0.013 0.000 2.316 189 R HA 0.149 4.489 4.340 0.000 0.000 0.201 189 R C 0.365 176.674 176.300 0.015 0.000 0.888 189 R CA 0.255 56.352 56.100 -0.004 0.000 1.041 189 R CB 0.695 30.992 30.300 -0.004 0.000 1.115 189 R HN 0.694 nan 8.270 nan 0.000 0.559 190 T N -3.563 111.004 114.554 0.022 0.000 2.901 190 T HA 0.218 4.569 4.350 0.000 0.000 0.293 190 T C 0.414 175.167 174.700 0.087 0.000 1.084 190 T CA -0.852 61.288 62.100 0.066 0.000 1.008 190 T CB 1.493 70.400 68.868 0.066 0.000 1.170 190 T HN -0.027 nan 8.240 nan 0.000 0.509 191 F N 1.641 121.590 119.950 -0.001 0.000 2.091 191 F HA -0.100 4.427 4.527 0.000 0.000 0.299 191 F C 1.632 177.412 175.800 -0.033 0.000 1.103 191 F CA 2.089 60.077 58.000 -0.020 0.000 1.228 191 F CB -0.571 38.426 39.000 -0.005 0.000 0.984 191 F HN 0.636 nan 8.300 nan 0.000 0.477 192 D N 0.280 120.588 120.400 -0.153 0.000 2.144 192 D HA -0.154 4.486 4.640 0.000 0.000 0.199 192 D C 1.922 178.089 176.300 -0.222 0.000 0.984 192 D CA 1.482 55.325 54.000 -0.261 0.000 0.834 192 D CB -0.552 40.226 40.800 -0.036 0.000 0.955 192 D HN 0.336 nan 8.370 nan 0.000 0.465 193 D N 0.413 120.738 120.400 -0.125 0.000 2.084 193 D HA -0.104 4.536 4.640 0.000 0.000 0.194 193 D C 2.040 178.260 176.300 -0.133 0.000 0.990 193 D CA 1.485 55.427 54.000 -0.097 0.000 0.826 193 D CB -0.408 40.361 40.800 -0.052 0.000 0.971 193 D HN 0.139 nan 8.370 nan 0.000 0.453 194 A N 0.888 123.615 122.820 -0.155 0.000 1.883 194 A HA -0.185 4.135 4.320 0.000 0.000 0.217 194 A C 2.146 179.579 177.584 -0.252 0.000 1.186 194 A CA 1.569 53.506 52.037 -0.167 0.000 0.624 194 A CB -0.445 18.473 19.000 -0.136 0.000 0.822 194 A HN 0.099 nan 8.150 nan 0.000 0.444 195 M N -0.191 119.173 119.600 -0.393 0.000 2.159 195 M HA -0.153 4.327 4.480 0.000 0.000 0.263 195 M C 2.555 178.707 176.300 -0.246 0.000 1.063 195 M CA 2.148 57.207 55.300 -0.402 0.000 1.110 195 M CB -1.497 30.734 32.600 -0.614 0.000 1.374 195 M HN 0.584 nan 8.290 nan 0.000 0.411 196 K N 0.047 120.327 120.400 -0.199 0.000 2.057 196 K HA -0.093 4.228 4.320 0.000 0.000 0.207 196 K C 1.755 178.300 176.600 -0.093 0.000 1.049 196 K CA 1.681 57.893 56.287 -0.124 0.000 0.931 196 K CB -0.849 31.591 32.500 -0.099 0.000 0.714 196 K HN 0.290 nan 8.250 nan 0.000 0.440 197 M N 0.161 119.706 119.600 -0.092 0.000 2.099 197 M HA 0.102 4.582 4.480 0.000 0.000 0.262 197 M C 2.457 178.732 176.300 -0.042 0.000 1.067 197 M CA 1.290 56.559 55.300 -0.051 0.000 1.124 197 M CB -0.820 31.759 32.600 -0.035 0.000 1.353 197 M HN 0.320 nan 8.290 nan 0.000 0.410 198 I N 0.855 121.370 120.570 -0.091 0.000 2.208 198 I HA -0.322 3.848 4.170 0.000 0.000 0.245 198 I C 1.893 177.984 176.117 -0.044 0.000 1.097 198 I CA 1.059 62.310 61.300 -0.081 0.000 1.363 198 I CB -0.625 37.217 38.000 -0.264 0.000 1.051 198 I HN 0.332 nan 8.210 nan 0.000 0.413 199 N N 0.851 119.507 118.700 -0.074 0.000 2.453 199 N HA -0.121 4.619 4.740 0.000 0.000 0.183 199 N C 1.128 176.623 175.510 -0.025 0.000 1.041 199 N CA 0.907 53.928 53.050 -0.049 0.000 0.900 199 N CB -0.412 38.035 38.487 -0.067 0.000 0.961 199 N HN 0.452 nan 8.380 nan 0.000 0.443 200 N N -0.354 118.333 118.700 -0.021 0.000 2.280 200 N HA 0.085 4.825 4.740 0.000 0.000 0.192 200 N C 0.713 176.228 175.510 0.008 0.000 1.109 200 N CA 0.494 53.540 53.050 -0.007 0.000 0.855 200 N CB 1.075 39.555 38.487 -0.011 0.000 0.974 200 N HN 0.289 nan 8.380 nan 0.000 0.482 201 G N 0.124 108.936 108.800 0.021 0.000 2.205 201 G HA2 -0.157 3.804 3.960 0.000 0.000 0.180 201 G HA3 -0.157 3.804 3.960 0.000 0.000 0.180 201 G C 0.088 175.026 174.900 0.064 0.000 1.004 201 G CA -0.080 45.041 45.100 0.035 0.000 0.670 201 G HN 0.438 nan 8.290 nan 0.000 0.496 202 A N 0.447 123.319 122.820 0.085 0.000 2.450 202 A HA 0.729 5.050 4.320 0.000 0.000 0.255 202 A C 1.265 178.998 177.584 0.247 0.000 1.096 202 A CA 1.073 53.197 52.037 0.144 0.000 0.778 202 A CB 0.687 19.760 19.000 0.122 0.000 1.031 202 A HN 0.785 nan 8.150 nan 0.000 0.494 203 S N 0.592 116.444 115.700 0.253 0.000 2.511 203 S HA 0.208 4.678 4.470 0.000 0.000 0.214 203 S C 0.685 175.442 174.600 0.262 0.000 0.997 203 S CA 0.225 58.565 58.200 0.234 0.000 0.908 203 S CB -0.025 63.233 63.200 0.096 0.000 0.803 203 S HN 0.729 nan 8.310 nan 0.000 0.504 204 R N 0.688 121.390 120.500 0.336 0.000 2.707 204 R HA 0.510 4.850 4.340 0.000 0.000 0.272 204 R C -2.210 174.195 176.300 0.174 0.000 1.011 204 R CA -0.420 55.810 56.100 0.216 0.000 0.893 204 R CB 0.808 31.127 30.300 0.031 0.000 1.233 204 R HN -0.042 nan 8.270 nan 0.000 0.464 205 I N 2.445 123.087 120.570 0.120 0.000 2.447 205 I HA 0.424 4.594 4.170 0.000 0.000 0.287 205 I C 0.129 176.245 176.117 -0.002 0.000 1.023 205 I CA -0.609 60.724 61.300 0.056 0.000 1.083 205 I CB 1.527 39.554 38.000 0.044 0.000 1.245 205 I HN 0.761 nan 8.210 nan 0.000 0.434 206 G N 4.783 113.576 108.800 -0.010 0.000 2.322 206 G HA2 0.717 4.678 3.960 0.000 0.000 0.309 206 G HA3 0.717 4.678 3.960 0.000 0.000 0.309 206 G C -0.626 174.253 174.900 -0.034 0.000 1.121 206 G CA -0.228 44.854 45.100 -0.031 0.000 0.886 206 G HN 0.809 nan 8.290 nan 0.000 0.447 207 A N 1.579 124.363 122.820 -0.060 0.000 2.604 207 A HA 0.678 4.999 4.320 0.000 0.000 0.295 207 A C 0.740 178.279 177.584 -0.075 0.000 1.067 207 A CA 0.187 52.188 52.037 -0.060 0.000 0.683 207 A CB 0.960 19.919 19.000 -0.067 0.000 1.281 207 A HN 1.379 nan 8.150 nan 0.000 0.407 208 S N 0.258 115.917 115.700 -0.070 0.000 2.478 208 S HA 0.233 4.703 4.470 0.000 0.000 0.222 208 S C 1.212 175.797 174.600 -0.026 0.000 1.008 208 S CA 1.022 59.167 58.200 -0.091 0.000 0.928 208 S CB 0.047 63.195 63.200 -0.087 0.000 0.781 208 S HN 1.886 nan 8.310 nan 0.000 0.518 209 A N 1.309 124.116 122.820 -0.021 0.000 2.476 209 A HA 0.658 4.978 4.320 0.000 0.000 0.263 209 A C 1.764 179.329 177.584 -0.032 0.000 1.342 209 A CA 0.145 52.177 52.037 -0.008 0.000 0.926 209 A CB -1.132 17.861 19.000 -0.012 0.000 1.019 209 A HN 0.517 nan 8.150 nan 0.000 0.515 210 G N 0.769 109.523 108.800 -0.077 0.000 2.469 210 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 210 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 210 G C 1.397 176.231 174.900 -0.110 0.000 1.136 210 G CA 1.336 46.260 45.100 -0.294 0.000 0.759 210 G HN 0.543 nan 8.290 nan 0.000 0.562 211 I N 1.247 121.755 120.570 -0.103 0.000 2.142 211 I HA -0.205 3.965 4.170 0.000 0.000 0.240 211 I C 3.322 179.388 176.117 -0.085 0.000 1.078 211 I CA 1.084 62.237 61.300 -0.245 0.000 1.343 211 I CB -0.304 37.492 38.000 -0.339 0.000 1.046 211 I HN 0.261 nan 8.210 nan 0.000 0.405 212 A N 0.954 123.758 122.820 -0.028 0.000 1.902 212 A HA -0.182 4.138 4.320 0.000 0.000 0.217 212 A C 2.280 179.894 177.584 0.051 0.000 1.181 212 A CA 1.516 53.563 52.037 0.016 0.000 0.623 212 A CB -0.814 18.197 19.000 0.019 0.000 0.818 212 A HN 0.385 nan 8.150 nan 0.000 0.443 213 I N -1.182 119.420 120.570 0.053 0.000 2.142 213 I HA -0.243 3.927 4.170 0.000 0.000 0.240 213 I C 2.421 178.627 176.117 0.150 0.000 1.078 213 I CA 1.276 62.643 61.300 0.112 0.000 1.343 213 I CB -0.305 37.735 38.000 0.066 0.000 1.046 213 I HN 0.326 nan 8.210 nan 0.000 0.405 214 L N 0.939 122.244 121.223 0.136 0.000 2.083 214 L HA -0.192 4.148 4.340 0.000 0.000 0.209 214 L C 1.978 178.898 176.870 0.083 0.000 1.083 214 L CA 1.865 56.803 54.840 0.163 0.000 0.752 214 L CB -0.730 41.502 42.059 0.289 0.000 0.899 214 L HN 0.244 nan 8.230 nan 0.000 0.433 215 N N -0.583 118.166 118.700 0.081 0.000 2.515 215 N HA 0.000 4.741 4.740 0.000 0.000 0.185 215 N C 1.558 177.063 175.510 -0.010 0.000 1.109 215 N CA 0.975 54.056 53.050 0.051 0.000 0.903 215 N CB -0.138 38.398 38.487 0.082 0.000 0.969 215 N HN 0.437 nan 8.380 nan 0.000 0.450 216 G N -0.027 108.762 108.800 -0.017 0.000 3.042 216 G HA2 0.125 4.085 3.960 0.000 0.000 0.212 216 G HA3 0.125 4.085 3.960 0.000 0.000 0.212 216 G C 0.553 175.229 174.900 -0.374 0.000 1.166 216 G CA -0.350 44.731 45.100 -0.032 0.000 0.767 216 G HN 0.182 nan 8.290 nan 0.000 0.546 217 I N 1.903 122.046 120.570 -0.711 0.000 2.826 217 I HA 0.140 4.311 4.170 0.000 0.000 0.295 217 I C 0.833 176.532 176.117 -0.698 0.000 1.213 217 I CA 0.264 60.741 61.300 -1.372 0.000 1.436 217 I CB 0.276 37.859 38.000 -0.694 0.000 1.348 217 I HN 0.484 nan 8.210 nan 0.000 0.570 218 H N 0.000 118.662 119.070 -0.679 0.000 2.539 218 H HA 0.000 4.556 4.556 0.000 0.000 0.296 218 H CA 0.000 55.918 56.048 -0.216 0.000 1.023 218 H CB 0.000 29.707 29.762 -0.091 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496