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 3eet_1_A DATA FIRST_RESID -4 DATA SEQUENCE YFXXXXXXXE QPAYLRVAGD LRKKIVDGSL PPHTRLPSQA RIREEYGVSD DATA SEQUENCE TVALEARKVL XAEGLVEGRX XSGTYVRERP VPRRVARSGY RPXSGATPFR DATA SEQUENCE QEQADGAVRG TWESHSEQAE ASGAIAERLD IRPGERVXCT KYVFRDAGEV DATA SEQUENCE XXLSTSWEPL AVTGRTPVXL PEEGPVGGXG VVERXAAIDV IVDNVTEEVG DATA SEQUENCE ARPGLAEELL TLGGVPGHVV LVIQRTYFAS GRPVETADVV VPADRYRVAY DATA SEQUENCE HLPVK 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 -4 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.877 175.900 -0.038 0.000 1.272 -4 Y CA 0.000 58.006 58.100 -0.156 0.000 1.940 -4 Y CB 0.000 38.310 38.460 -0.251 0.000 1.050 6 Q N 1.765 121.564 119.800 -0.003 0.000 2.392 6 Q HA 0.414 4.754 4.340 0.000 0.000 0.262 6 Q C -2.045 173.957 176.000 0.004 0.000 1.003 6 Q CA -1.561 54.234 55.803 -0.013 0.000 0.888 6 Q CB 0.525 29.239 28.738 -0.041 0.000 1.260 6 Q HN 0.395 nan 8.270 nan 0.000 0.435 7 P HA -0.067 nan 4.420 nan 0.000 0.267 7 P C -0.603 176.739 177.300 0.070 0.000 1.200 7 P CA 0.268 63.428 63.100 0.100 0.000 0.772 7 P CB 0.659 32.506 31.700 0.245 0.000 0.855 8 A N 3.424 126.315 122.820 0.117 0.000 1.892 8 A HA -0.248 4.072 4.320 0.000 0.000 0.218 8 A C 2.055 179.674 177.584 0.058 0.000 1.188 8 A CA 2.156 54.239 52.037 0.076 0.000 0.631 8 A CB -1.980 17.069 19.000 0.080 0.000 0.822 8 A HN 0.792 nan 8.150 nan 0.000 0.447 9 Y N -1.138 119.133 120.300 -0.049 0.000 2.352 9 Y HA 0.061 4.611 4.550 0.000 0.000 0.292 9 Y C 1.736 177.592 175.900 -0.073 0.000 1.136 9 Y CA 1.181 59.241 58.100 -0.067 0.000 1.227 9 Y CB -0.402 38.029 38.460 -0.049 0.000 0.991 9 Y HN 0.147 nan 8.280 nan 0.000 0.545 10 L N 0.409 121.140 121.223 -0.820 0.000 2.179 10 L HA -0.028 4.312 4.340 0.000 0.000 0.208 10 L C 2.892 179.579 176.870 -0.305 0.000 1.096 10 L CA 1.204 55.649 54.840 -0.657 0.000 0.779 10 L CB -0.397 41.307 42.059 -0.592 0.000 0.922 10 L HN 0.212 nan 8.230 nan 0.000 0.443 11 R N 0.015 120.393 120.500 -0.202 0.000 2.075 11 R HA -0.123 4.217 4.340 0.000 0.000 0.232 11 R C 2.128 178.341 176.300 -0.145 0.000 1.126 11 R CA 1.385 57.414 56.100 -0.119 0.000 0.963 11 R CB -0.139 30.128 30.300 -0.055 0.000 0.858 11 R HN 0.097 nan 8.270 nan 0.000 0.435 12 V N 1.133 120.919 119.914 -0.212 0.000 2.270 12 V HA -0.174 3.946 4.120 0.000 0.000 0.245 12 V C 2.522 178.419 176.094 -0.328 0.000 1.043 12 V CA 1.893 63.951 62.300 -0.402 0.000 1.014 12 V CB -0.902 30.647 31.823 -0.456 0.000 0.645 12 V HN 0.561 nan 8.190 nan 0.000 0.447 13 A N 0.723 123.399 122.820 -0.240 0.000 1.948 13 A HA -0.154 4.166 4.320 0.000 0.000 0.220 13 A C 2.401 179.900 177.584 -0.142 0.000 1.177 13 A CA 2.142 54.072 52.037 -0.178 0.000 0.636 13 A CB -1.294 17.598 19.000 -0.180 0.000 0.815 13 A HN 0.557 nan 8.150 nan 0.000 0.449 14 G N -0.582 108.130 108.800 -0.146 0.000 2.422 14 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 14 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 14 G C 1.293 176.159 174.900 -0.058 0.000 1.146 14 G CA 1.395 46.437 45.100 -0.096 0.000 0.769 14 G HN 0.565 nan 8.290 nan 0.000 0.547 15 D N 0.060 120.428 120.400 -0.054 0.000 2.117 15 D HA -0.023 4.617 4.640 0.000 0.000 0.198 15 D C 2.573 178.889 176.300 0.026 0.000 0.982 15 D CA 0.560 54.571 54.000 0.019 0.000 0.828 15 D CB -0.136 40.733 40.800 0.115 0.000 0.967 15 D HN 0.316 nan 8.370 nan 0.000 0.464 16 L N -0.217 120.995 121.223 -0.019 0.000 2.109 16 L HA 0.007 4.347 4.340 0.000 0.000 0.207 16 L C 2.651 179.514 176.870 -0.011 0.000 1.086 16 L CA 0.612 55.451 54.840 -0.002 0.000 0.760 16 L CB -0.404 41.632 42.059 -0.039 0.000 0.910 16 L HN 0.004 nan 8.230 nan 0.000 0.437 17 R N 0.761 121.242 120.500 -0.031 0.000 2.081 17 R HA -0.203 4.137 4.340 0.000 0.000 0.235 17 R C 2.389 178.679 176.300 -0.015 0.000 1.131 17 R CA 1.578 57.662 56.100 -0.028 0.000 0.960 17 R CB -0.087 30.189 30.300 -0.040 0.000 0.856 17 R HN 0.205 nan 8.270 nan 0.000 0.436 18 K N 0.789 121.183 120.400 -0.010 0.000 2.032 18 K HA -0.185 4.135 4.320 0.000 0.000 0.209 18 K C 1.953 178.556 176.600 0.005 0.000 1.048 18 K CA 1.807 58.093 56.287 -0.002 0.000 0.927 18 K CB -0.003 32.499 32.500 0.003 0.000 0.712 18 K HN 0.140 nan 8.250 nan 0.000 0.441 19 K N 0.403 120.811 120.400 0.014 0.000 2.152 19 K HA -0.118 4.202 4.320 0.000 0.000 0.206 19 K C 2.089 178.694 176.600 0.010 0.000 1.048 19 K CA 1.343 57.641 56.287 0.018 0.000 0.933 19 K CB -0.081 32.438 32.500 0.033 0.000 0.721 19 K HN 0.233 nan 8.250 nan 0.000 0.447 20 I N 0.268 120.839 120.570 0.003 0.000 2.286 20 I HA -0.224 3.946 4.170 0.000 0.000 0.245 20 I C 2.062 178.177 176.117 -0.003 0.000 1.104 20 I CA 0.909 62.208 61.300 -0.002 0.000 1.397 20 I CB -0.107 37.888 38.000 -0.010 0.000 1.072 20 I HN -0.067 nan 8.210 nan 0.000 0.417 21 V N 0.634 120.546 119.914 -0.005 0.000 2.427 21 V HA -0.258 3.862 4.120 0.000 0.000 0.248 21 V C 2.008 178.102 176.094 -0.000 0.000 1.051 21 V CA 1.700 63.997 62.300 -0.004 0.000 1.048 21 V CB -0.691 31.128 31.823 -0.006 0.000 0.666 21 V HN 0.367 nan 8.190 nan 0.000 0.456 22 D N 0.471 120.873 120.400 0.002 0.000 2.133 22 D HA -0.079 4.561 4.640 0.000 0.000 0.195 22 D C 1.976 178.280 176.300 0.006 0.000 0.997 22 D CA 2.026 56.029 54.000 0.005 0.000 0.840 22 D CB -0.316 40.489 40.800 0.007 0.000 0.947 22 D HN 0.550 nan 8.370 nan 0.000 0.452 23 G N -1.083 107.722 108.800 0.008 0.000 2.218 23 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 23 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 23 G C 1.412 176.320 174.900 0.014 0.000 0.994 23 G CA 0.703 45.810 45.100 0.011 0.000 0.637 23 G HN 0.277 nan 8.290 nan 0.000 0.505 24 S N -0.247 115.460 115.700 0.012 0.000 2.387 24 S HA -0.008 4.462 4.470 0.000 0.000 0.230 24 S C 1.110 175.719 174.600 0.016 0.000 1.035 24 S CA 1.198 59.406 58.200 0.014 0.000 1.014 24 S CB -0.115 63.093 63.200 0.014 0.000 0.836 24 S HN 0.515 nan 8.310 nan 0.000 0.466 25 L N 2.316 123.547 121.223 0.014 0.000 2.387 25 L HA 0.384 4.725 4.340 0.000 0.000 0.259 25 L C -2.809 174.071 176.870 0.016 0.000 1.050 25 L CA -2.113 52.736 54.840 0.014 0.000 0.922 25 L CB 1.220 43.284 42.059 0.008 0.000 1.280 25 L HN -0.054 nan 8.230 nan 0.000 0.449 26 P HA 0.222 nan 4.420 nan 0.000 0.274 26 P C -2.491 174.833 177.300 0.040 0.000 1.231 26 P CA -1.524 61.598 63.100 0.037 0.000 0.790 26 P CB -0.059 31.674 31.700 0.055 0.000 0.951 27 P HA -0.061 nan 4.420 nan 0.000 0.265 27 P C 0.073 177.364 177.300 -0.016 0.000 1.187 27 P CA 0.999 64.037 63.100 -0.104 0.000 0.766 27 P CB -0.174 31.426 31.700 -0.166 0.000 0.820 28 H N -2.214 116.926 119.070 0.117 0.000 3.636 28 H HA -0.124 4.432 4.556 0.000 0.000 0.179 28 H C -0.033 175.467 175.328 0.285 0.000 0.968 28 H CA 1.094 57.239 56.048 0.161 0.000 1.220 28 H CB -2.172 27.628 29.762 0.064 0.000 1.023 28 H HN 0.371 nan 8.280 nan 0.000 0.366 29 T N 2.467 117.175 114.554 0.256 0.000 2.856 29 T HA 0.333 4.683 4.350 0.000 0.000 0.292 29 T C 0.955 175.677 174.700 0.036 0.000 0.980 29 T CA -0.595 61.602 62.100 0.162 0.000 1.091 29 T CB 1.433 70.347 68.868 0.078 0.000 0.936 29 T HN 0.139 nan 8.240 nan 0.000 0.503 30 R N 1.889 122.291 120.500 -0.163 0.000 2.537 30 R HA 0.165 4.505 4.340 0.000 0.000 0.280 30 R C 0.079 176.249 176.300 -0.217 0.000 1.058 30 R CA -0.626 55.189 56.100 -0.475 0.000 1.057 30 R CB 0.291 30.291 30.300 -0.500 0.000 0.973 30 R HN 0.402 nan 8.270 nan 0.000 0.438 31 L N 5.629 126.731 121.223 -0.202 0.000 2.483 31 L HA 0.144 4.484 4.340 0.000 0.000 0.276 31 L C -1.994 174.827 176.870 -0.082 0.000 1.213 31 L CA -1.050 53.731 54.840 -0.099 0.000 0.843 31 L CB 0.195 42.208 42.059 -0.077 0.000 1.107 31 L HN 0.483 nan 8.230 nan 0.000 0.487 32 P HA 0.068 nan 4.420 nan 0.000 0.266 32 P C -0.949 176.342 177.300 -0.015 0.000 1.193 32 P CA -0.120 62.976 63.100 -0.007 0.000 0.770 32 P CB 0.279 32.009 31.700 0.049 0.000 0.836 33 S N 1.735 117.427 115.700 -0.013 0.000 2.608 33 S HA 0.040 4.510 4.470 0.000 0.000 0.261 33 S C 1.263 175.867 174.600 0.008 0.000 1.314 33 S CA -0.379 57.814 58.200 -0.013 0.000 0.992 33 S CB 0.429 63.622 63.200 -0.012 0.000 0.935 33 S HN 0.353 nan 8.310 nan 0.000 0.564 34 Q N 0.973 120.775 119.800 0.004 0.000 2.077 34 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 34 Q C 2.619 178.634 176.000 0.024 0.000 0.989 34 Q CA 2.195 58.006 55.803 0.013 0.000 0.853 34 Q CB -1.372 27.371 28.738 0.008 0.000 0.907 34 Q HN 0.943 nan 8.270 nan 0.000 0.418 35 A N 0.823 123.655 122.820 0.019 0.000 1.902 35 A HA -0.217 4.103 4.320 0.000 0.000 0.217 35 A C 2.184 179.788 177.584 0.032 0.000 1.181 35 A CA 1.864 53.915 52.037 0.022 0.000 0.623 35 A CB -0.415 18.593 19.000 0.014 0.000 0.818 35 A HN 0.232 nan 8.150 nan 0.000 0.443 36 R N 0.226 120.746 120.500 0.033 0.000 2.092 36 R HA 0.036 4.376 4.340 0.000 0.000 0.231 36 R C 1.739 178.094 176.300 0.091 0.000 1.119 36 R CA 1.640 57.765 56.100 0.042 0.000 0.970 36 R CB -0.712 29.607 30.300 0.031 0.000 0.864 36 R HN 0.558 nan 8.270 nan 0.000 0.440 37 I N -0.040 120.602 120.570 0.121 0.000 2.226 37 I HA -0.252 3.918 4.170 0.000 0.000 0.245 37 I C 2.393 178.644 176.117 0.223 0.000 1.100 37 I CA 1.382 62.816 61.300 0.224 0.000 1.374 37 I CB -0.270 37.788 38.000 0.098 0.000 1.057 37 I HN 0.156 nan 8.210 nan 0.000 0.413 38 R N 0.541 121.110 120.500 0.114 0.000 2.083 38 R HA -0.227 4.113 4.340 0.000 0.000 0.237 38 R C 2.320 178.673 176.300 0.087 0.000 1.137 38 R CA 1.926 58.079 56.100 0.089 0.000 0.951 38 R CB -0.253 30.077 30.300 0.051 0.000 0.851 38 R HN 0.418 nan 8.270 nan 0.000 0.434 39 E N 0.448 120.686 120.200 0.063 0.000 2.028 39 E HA -0.225 4.125 4.350 0.000 0.000 0.190 39 E C 1.866 178.472 176.600 0.009 0.000 0.984 39 E CA 1.133 57.551 56.400 0.030 0.000 0.800 39 E CB 0.026 29.735 29.700 0.014 0.000 0.758 39 E HN 0.307 nan 8.360 nan 0.000 0.448 40 E N -0.854 119.341 120.200 -0.009 0.000 2.110 40 E HA -0.188 4.162 4.350 0.000 0.000 0.193 40 E C 1.235 177.680 176.600 -0.258 0.000 0.988 40 E CA 1.165 57.469 56.400 -0.159 0.000 0.804 40 E CB 0.023 29.577 29.700 -0.243 0.000 0.745 40 E HN 0.417 nan 8.360 nan 0.000 0.458 41 Y N -1.065 119.235 120.300 0.000 0.000 2.458 41 Y HA 0.280 4.830 4.550 0.000 0.000 0.256 41 Y C 1.153 177.056 175.900 0.005 0.000 1.159 41 Y CA 0.222 58.323 58.100 0.002 0.000 1.261 41 Y CB 1.194 39.656 38.460 0.004 0.000 1.119 41 Y HN 0.116 nan 8.280 nan 0.000 0.524 42 G N 1.615 110.486 108.800 0.117 0.000 2.323 42 G HA2 -0.207 3.753 3.960 0.000 0.000 0.292 42 G HA3 -0.207 3.753 3.960 0.000 0.000 0.292 42 G C -0.088 174.860 174.900 0.079 0.000 1.040 42 G CA 0.417 45.561 45.100 0.074 0.000 0.942 42 G HN 0.418 nan 8.290 nan 0.000 0.506 43 V N -2.621 117.348 119.914 0.091 0.000 3.019 43 V HA 0.958 5.078 4.120 0.000 0.000 0.317 43 V C 0.837 176.959 176.094 0.046 0.000 1.094 43 V CA -0.172 62.168 62.300 0.067 0.000 1.000 43 V CB 1.591 33.454 31.823 0.067 0.000 1.060 43 V HN 1.453 nan 8.190 nan 0.000 0.443 44 S N 0.060 115.780 115.700 0.033 0.000 2.589 44 S HA 0.102 4.572 4.470 0.000 0.000 0.265 44 S C 0.759 175.371 174.600 0.019 0.000 1.342 44 S CA 0.849 59.062 58.200 0.022 0.000 1.005 44 S CB 0.697 63.905 63.200 0.013 0.000 0.909 44 S HN 1.004 nan 8.310 nan 0.000 0.555 45 D N 0.799 121.206 120.400 0.013 0.000 2.117 45 D HA -0.087 4.553 4.640 0.000 0.000 0.197 45 D C 1.779 178.081 176.300 0.003 0.000 0.987 45 D CA 1.915 55.921 54.000 0.010 0.000 0.829 45 D CB -0.362 40.442 40.800 0.006 0.000 0.961 45 D HN 0.680 nan 8.370 nan 0.000 0.460 46 T N -0.799 113.752 114.554 -0.004 0.000 2.788 46 T HA -0.109 4.241 4.350 0.000 0.000 0.268 46 T C 2.029 176.720 174.700 -0.016 0.000 1.044 46 T CA 0.958 63.048 62.100 -0.017 0.000 1.139 46 T CB -0.258 68.592 68.868 -0.030 0.000 0.867 46 T HN -0.005 nan 8.240 nan 0.000 0.454 47 V N 1.732 121.646 119.914 -0.000 0.000 2.343 47 V HA -0.171 3.949 4.120 0.000 0.000 0.247 47 V C 2.889 178.999 176.094 0.028 0.000 1.051 47 V CA 1.711 64.025 62.300 0.025 0.000 1.036 47 V CB -1.197 30.648 31.823 0.037 0.000 0.654 47 V HN 0.522 nan 8.190 nan 0.000 0.451 48 A N -0.094 122.733 122.820 0.012 0.000 1.902 48 A HA -0.206 4.114 4.320 0.000 0.000 0.217 48 A C 2.167 179.752 177.584 0.003 0.000 1.181 48 A CA 2.152 54.189 52.037 0.000 0.000 0.623 48 A CB -0.573 18.436 19.000 0.014 0.000 0.818 48 A HN 0.473 nan 8.150 nan 0.000 0.443 49 L N -0.277 120.949 121.223 0.005 0.000 2.017 49 L HA -0.112 4.228 4.340 0.000 0.000 0.208 49 L C 2.062 178.940 176.870 0.013 0.000 1.073 49 L CA 2.330 57.172 54.840 0.004 0.000 0.745 49 L CB -0.614 41.442 42.059 -0.004 0.000 0.894 49 L HN 0.343 nan 8.230 nan 0.000 0.432 50 E N 0.054 120.264 120.200 0.017 0.000 2.152 50 E HA -0.097 4.253 4.350 0.000 0.000 0.192 50 E C 2.205 178.913 176.600 0.181 0.000 0.983 50 E CA 1.096 57.524 56.400 0.046 0.000 0.818 50 E CB -0.372 29.275 29.700 -0.089 0.000 0.758 50 E HN 0.641 nan 8.360 nan 0.000 0.467 51 A N 1.734 124.635 122.820 0.136 0.000 1.902 51 A HA -0.191 4.130 4.320 0.000 0.000 0.217 51 A C 2.224 179.819 177.584 0.018 0.000 1.181 51 A CA 1.512 53.586 52.037 0.060 0.000 0.623 51 A CB -0.458 18.512 19.000 -0.051 0.000 0.818 51 A HN 0.077 nan 8.150 nan 0.000 0.443 52 R N -0.014 120.493 120.500 0.012 0.000 2.092 52 R HA -0.094 4.246 4.340 0.000 0.000 0.231 52 R C 1.895 178.206 176.300 0.018 0.000 1.119 52 R CA 1.590 57.691 56.100 0.003 0.000 0.970 52 R CB -0.246 30.053 30.300 -0.001 0.000 0.864 52 R HN 0.512 nan 8.270 nan 0.000 0.440 53 K N 0.037 120.459 120.400 0.036 0.000 2.148 53 K HA -0.065 4.255 4.320 0.000 0.000 0.204 53 K C 2.051 178.682 176.600 0.051 0.000 1.050 53 K CA 1.175 57.486 56.287 0.040 0.000 0.942 53 K CB 0.000 32.522 32.500 0.037 0.000 0.724 53 K HN 0.034 nan 8.250 nan 0.000 0.446 54 V N 2.371 122.329 119.914 0.074 0.000 2.255 54 V HA -0.214 3.907 4.120 0.000 0.000 0.247 54 V C 1.752 177.855 176.094 0.015 0.000 1.051 54 V CA 1.368 63.701 62.300 0.055 0.000 1.018 54 V CB -0.381 31.454 31.823 0.020 0.000 0.641 54 V HN 0.199 nan 8.190 nan 0.000 0.445 58 E N 0.221 120.425 120.200 0.006 0.000 2.482 58 E HA 0.262 4.612 4.350 0.000 0.000 0.196 58 E C 1.237 177.834 176.600 -0.006 0.000 1.047 58 E CA 0.462 56.860 56.400 -0.002 0.000 0.869 58 E CB -0.056 29.639 29.700 -0.010 0.000 0.836 58 E HN 1.264 nan 8.360 nan 0.000 0.520 59 G N 1.228 110.027 108.800 -0.002 0.000 2.160 59 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 59 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 59 G C 0.722 175.615 174.900 -0.011 0.000 1.008 59 G CA 0.363 45.460 45.100 -0.005 0.000 0.724 59 G HN 0.274 nan 8.290 nan 0.000 0.514 60 L N -0.852 120.365 121.223 -0.010 0.000 2.307 60 L HA 0.334 4.674 4.340 0.000 0.000 0.211 60 L C 1.407 178.271 176.870 -0.011 0.000 1.099 60 L CA 1.108 55.939 54.840 -0.015 0.000 0.816 60 L CB 0.054 42.103 42.059 -0.017 0.000 0.952 60 L HN 0.487 nan 8.230 nan 0.000 0.455 61 V N -2.670 117.244 119.914 0.001 0.000 3.078 61 V HA 0.685 4.805 4.120 0.000 0.000 0.311 61 V C -1.059 175.056 176.094 0.034 0.000 1.138 61 V CA -0.750 61.560 62.300 0.015 0.000 1.007 61 V CB 2.127 33.955 31.823 0.008 0.000 1.045 61 V HN 0.283 nan 8.190 nan 0.000 0.432 62 E N 1.275 121.515 120.200 0.066 0.000 2.449 62 E HA 0.747 5.097 4.350 0.000 0.000 0.278 62 E C -0.434 176.246 176.600 0.133 0.000 0.992 62 E CA -0.812 55.636 56.400 0.080 0.000 0.807 62 E CB 1.985 31.726 29.700 0.069 0.000 1.350 62 E HN 1.160 nan 8.360 nan 0.000 0.462 63 G N 0.166 109.035 108.800 0.116 0.000 2.437 63 G HA2 0.714 4.674 3.960 0.000 0.000 0.319 63 G HA3 0.714 4.674 3.960 0.000 0.000 0.319 63 G C -0.636 174.343 174.900 0.133 0.000 1.158 63 G CA -0.649 44.542 45.100 0.150 0.000 0.899 63 G HN 0.731 nan 8.290 nan 0.000 0.502 68 G N 0.335 109.219 108.800 0.141 0.000 3.175 68 G HA2 0.639 4.599 3.960 0.000 0.000 0.255 68 G HA3 0.639 4.599 3.960 0.000 0.000 0.255 68 G C -0.748 174.151 174.900 -0.002 0.000 1.352 68 G CA -0.109 44.985 45.100 -0.011 0.000 1.037 68 G HN 0.321 nan 8.290 nan 0.000 0.556 69 T N 0.229 114.679 114.554 -0.173 0.000 2.779 69 T HA 0.534 4.884 4.350 0.000 0.000 0.280 69 T C -1.499 173.057 174.700 -0.239 0.000 0.987 69 T CA -0.001 62.054 62.100 -0.076 0.000 0.966 69 T CB 1.030 69.872 68.868 -0.042 0.000 0.933 69 T HN 0.288 nan 8.240 nan 0.000 0.442 70 Y N 0.968 121.272 120.300 0.006 0.000 2.377 70 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 70 Y C 0.302 176.183 175.900 -0.032 0.000 1.011 70 Y CA -1.285 56.814 58.100 -0.002 0.000 1.093 70 Y CB 1.109 39.577 38.460 0.013 0.000 1.201 70 Y HN 0.348 nan 8.280 nan 0.000 0.455 71 V N 4.990 124.949 119.914 0.075 0.000 2.540 71 V HA 0.019 4.139 4.120 0.000 0.000 0.297 71 V C 0.493 176.554 176.094 -0.054 0.000 1.024 71 V CA -0.191 62.112 62.300 0.005 0.000 1.105 71 V CB -0.310 31.508 31.823 -0.008 0.000 0.938 71 V HN 0.673 nan 8.190 nan 0.000 0.482 72 R N 3.548 124.010 120.500 -0.063 0.000 2.438 72 R HA 0.234 4.574 4.340 0.000 0.000 0.287 72 R C 0.216 176.416 176.300 -0.166 0.000 1.077 72 R CA -0.400 55.632 56.100 -0.114 0.000 1.034 72 R CB 0.866 31.134 30.300 -0.053 0.000 0.993 72 R HN 0.737 nan 8.270 nan 0.000 0.459 73 E N 2.947 122.993 120.200 -0.257 0.000 2.105 73 E HA 0.053 4.403 4.350 0.000 0.000 0.285 73 E C -0.734 175.825 176.600 -0.068 0.000 1.055 73 E CA -0.456 55.847 56.400 -0.161 0.000 0.843 73 E CB 0.524 30.149 29.700 -0.125 0.000 1.067 73 E HN 0.191 nan 8.360 nan 0.000 0.398 74 R N 5.056 125.526 120.500 -0.050 0.000 2.196 74 R HA 0.250 4.590 4.340 0.000 0.000 0.340 74 R C -1.985 174.297 176.300 -0.031 0.000 1.043 74 R CA -1.456 54.620 56.100 -0.039 0.000 0.883 74 R CB 0.521 30.798 30.300 -0.038 0.000 1.078 74 R HN 0.475 nan 8.270 nan 0.000 0.462 75 P HA -0.024 nan 4.420 nan 0.000 0.266 75 P C -0.317 176.952 177.300 -0.051 0.000 1.193 75 P CA -0.064 63.013 63.100 -0.038 0.000 0.770 75 P CB 0.419 32.088 31.700 -0.052 0.000 0.836 76 V N 4.175 124.060 119.914 -0.048 0.000 2.529 76 V HA 0.162 4.282 4.120 0.000 0.000 0.292 76 V C -1.693 174.348 176.094 -0.088 0.000 1.028 76 V CA -1.251 61.017 62.300 -0.052 0.000 1.074 76 V CB -1.085 30.716 31.823 -0.037 0.000 0.958 76 V HN 0.425 nan 8.190 nan 0.000 0.481 77 P HA 0.603 nan 4.420 nan 0.000 0.278 77 P C -0.723 176.498 177.300 -0.131 0.000 1.238 77 P CA -0.393 62.630 63.100 -0.129 0.000 0.794 77 P CB 0.762 32.419 31.700 -0.072 0.000 0.955 78 R N 1.291 121.654 120.500 -0.228 0.000 2.598 78 R HA 0.521 4.861 4.340 0.000 0.000 0.279 78 R C 0.184 176.515 176.300 0.051 0.000 0.984 78 R CA -0.705 55.325 56.100 -0.117 0.000 0.999 78 R CB 1.279 31.462 30.300 -0.195 0.000 1.114 78 R HN 0.393 nan 8.270 nan 0.000 0.493 79 R N 0.805 121.354 120.500 0.082 0.000 2.368 79 R HA 0.317 4.657 4.340 0.000 0.000 0.302 79 R C -0.796 175.556 176.300 0.086 0.000 1.002 79 R CA -0.617 55.529 56.100 0.077 0.000 0.929 79 R CB 1.416 31.729 30.300 0.021 0.000 1.073 79 R HN 0.230 nan 8.270 nan 0.000 0.464 80 V N 3.093 123.023 119.914 0.027 0.000 2.334 80 V HA 0.279 4.399 4.120 0.000 0.000 0.267 80 V C 0.261 176.247 176.094 -0.178 0.000 1.040 80 V CA -0.721 61.516 62.300 -0.107 0.000 0.866 80 V CB 1.058 32.770 31.823 -0.184 0.000 1.019 80 V HN 0.881 nan 8.190 nan 0.000 0.468 81 A N 7.173 129.891 122.820 -0.171 0.000 2.354 81 A HA 0.621 4.941 4.320 0.000 0.000 0.281 81 A C 0.248 177.680 177.584 -0.253 0.000 1.174 81 A CA -0.443 51.483 52.037 -0.185 0.000 0.828 81 A CB 0.120 19.055 19.000 -0.107 0.000 1.099 81 A HN 0.680 nan 8.150 nan 0.000 0.516 82 R N 1.614 121.892 120.500 -0.370 0.000 2.346 82 R HA 0.711 5.051 4.340 0.000 0.000 0.311 82 R C -0.435 175.749 176.300 -0.192 0.000 0.983 82 R CA -0.215 55.660 56.100 -0.375 0.000 0.880 82 R CB 1.278 31.136 30.300 -0.737 0.000 1.100 82 R HN 0.713 nan 8.270 nan 0.000 0.453 83 S N -0.355 115.278 115.700 -0.111 0.000 2.547 83 S HA 0.529 4.999 4.470 0.000 0.000 0.270 83 S C 0.253 174.803 174.600 -0.083 0.000 1.150 83 S CA -0.190 57.973 58.200 -0.063 0.000 0.850 83 S CB 1.528 64.730 63.200 0.003 0.000 1.118 83 S HN 0.660 nan 8.310 nan 0.000 0.461 84 G N 1.045 109.720 108.800 -0.210 0.000 2.921 84 G HA2 0.245 4.205 3.960 0.000 0.000 0.213 84 G HA3 0.245 4.205 3.960 0.000 0.000 0.213 84 G C -0.302 174.506 174.900 -0.154 0.000 1.143 84 G CA 0.175 45.170 45.100 -0.175 0.000 0.764 84 G HN 0.546 nan 8.290 nan 0.000 0.542 85 Y N 0.926 121.258 120.300 0.053 0.000 2.295 85 Y HA 0.499 5.049 4.550 0.000 0.000 0.331 85 Y C 1.091 177.003 175.900 0.020 0.000 1.311 85 Y CA -0.980 57.142 58.100 0.035 0.000 1.430 85 Y CB 0.550 39.028 38.460 0.030 0.000 1.339 85 Y HN -0.124 nan 8.280 nan 0.000 0.552 86 R N 1.414 122.035 120.500 0.201 0.000 2.441 86 R HA 0.362 4.702 4.340 0.000 0.000 0.284 86 R C -2.026 174.320 176.300 0.077 0.000 1.070 86 R CA -1.592 54.567 56.100 0.098 0.000 1.047 86 R CB -0.160 30.181 30.300 0.069 0.000 1.016 86 R HN 0.457 nan 8.270 nan 0.000 0.477 90 G N 1.169 109.998 108.800 0.049 0.000 2.371 90 G HA2 0.749 4.709 3.960 0.000 0.000 0.326 90 G HA3 0.749 4.709 3.960 0.000 0.000 0.326 90 G C -0.081 174.854 174.900 0.059 0.000 1.127 90 G CA 0.437 45.569 45.100 0.052 0.000 0.885 90 G HN 1.401 nan 8.290 nan 0.000 0.477 91 A N 1.528 124.374 122.820 0.043 0.000 2.401 91 A HA 0.779 5.099 4.320 0.000 0.000 0.259 91 A C 0.710 178.312 177.584 0.029 0.000 1.103 91 A CA 0.315 52.365 52.037 0.022 0.000 0.789 91 A CB 0.307 19.305 19.000 -0.003 0.000 1.035 91 A HN 1.526 nan 8.150 nan 0.000 0.491 92 T N -0.528 114.017 114.554 -0.014 0.000 2.792 92 T HA 0.639 4.989 4.350 0.000 0.000 0.303 92 T C -2.527 171.998 174.700 -0.291 0.000 1.310 92 T CA -1.117 60.922 62.100 -0.101 0.000 1.007 92 T CB 1.656 70.551 68.868 0.046 0.000 1.335 92 T HN 0.238 nan 8.240 nan 0.000 0.504 93 P HA -0.031 nan 4.420 nan 0.000 0.218 93 P C 1.300 178.265 177.300 -0.558 0.000 1.149 93 P CA 0.790 63.514 63.100 -0.628 0.000 0.817 93 P CB -0.098 30.992 31.700 -1.018 0.000 0.785 94 F N 1.629 121.230 119.950 -0.580 0.000 2.113 94 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 94 F C 2.656 178.238 175.800 -0.365 0.000 1.103 94 F CA 1.347 59.074 58.000 -0.455 0.000 1.248 94 F CB -0.342 38.684 39.000 0.043 0.000 0.999 94 F HN -0.297 nan 8.300 nan 0.000 0.475 95 R N 0.781 121.275 120.500 -0.010 0.000 2.148 95 R HA -0.177 4.163 4.340 0.000 0.000 0.227 95 R C 2.321 178.512 176.300 -0.182 0.000 1.103 95 R CA 1.639 57.720 56.100 -0.032 0.000 0.983 95 R CB -0.654 29.689 30.300 0.072 0.000 0.874 95 R HN 0.588 nan 8.270 nan 0.000 0.451 96 Q N -0.212 119.450 119.800 -0.228 0.000 2.224 96 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 96 Q C 0.797 176.635 176.000 -0.269 0.000 0.970 96 Q CA 1.465 57.152 55.803 -0.194 0.000 0.865 96 Q CB 0.175 28.813 28.738 -0.166 0.000 0.922 96 Q HN 0.333 nan 8.270 nan 0.000 0.445 97 E N 0.199 120.109 120.200 -0.484 0.000 2.216 97 E HA -0.024 4.326 4.350 0.000 0.000 0.192 97 E C 0.149 176.422 176.600 -0.546 0.000 0.973 97 E CA 0.443 56.513 56.400 -0.550 0.000 0.851 97 E CB 0.369 29.565 29.700 -0.840 0.000 0.804 97 E HN 0.254 nan 8.360 nan 0.000 0.477 98 Q N 0.144 119.555 119.800 -0.648 0.000 2.454 98 Q HA 0.469 4.809 4.340 0.000 0.000 0.255 98 Q C -0.079 175.756 176.000 -0.275 0.000 1.034 98 Q CA -0.184 55.312 55.803 -0.512 0.000 0.736 98 Q CB 1.286 29.558 28.738 -0.778 0.000 1.210 98 Q HN 0.010 nan 8.270 nan 0.000 0.500 99 A N 3.204 125.914 122.820 -0.183 0.000 2.168 99 A HA -0.023 4.297 4.320 0.000 0.000 0.215 99 A C 0.676 178.239 177.584 -0.036 0.000 1.152 99 A CA 0.583 52.566 52.037 -0.089 0.000 0.716 99 A CB -0.166 18.791 19.000 -0.071 0.000 0.794 99 A HN 0.703 nan 8.150 nan 0.000 0.465 100 D N 0.502 120.880 120.400 -0.036 0.000 2.346 100 D HA 0.240 4.880 4.640 0.000 0.000 0.267 100 D C 1.457 177.787 176.300 0.049 0.000 1.320 100 D CA 0.622 54.626 54.000 0.006 0.000 0.951 100 D CB 0.635 41.443 40.800 0.014 0.000 1.079 100 D HN 0.114 nan 8.370 nan 0.000 0.509 101 G N 3.265 112.089 108.800 0.041 0.000 2.462 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 101 G C 1.366 176.302 174.900 0.060 0.000 1.121 101 G CA 0.761 45.894 45.100 0.054 0.000 0.758 101 G HN 0.603 nan 8.290 nan 0.000 0.559 102 A N -0.367 122.485 122.820 0.052 0.000 2.168 102 A HA 0.360 4.680 4.320 0.000 0.000 0.215 102 A C 0.945 178.569 177.584 0.067 0.000 1.152 102 A CA 0.393 52.460 52.037 0.049 0.000 0.716 102 A CB 0.051 19.074 19.000 0.038 0.000 0.794 102 A HN 0.182 nan 8.150 nan 0.000 0.465 103 V N 1.441 121.419 119.914 0.106 0.000 2.348 103 V HA 0.204 4.324 4.120 0.000 0.000 0.270 103 V C 0.225 176.388 176.094 0.115 0.000 1.037 103 V CA -0.443 61.944 62.300 0.145 0.000 0.872 103 V CB 0.773 32.740 31.823 0.241 0.000 1.002 103 V HN 0.422 nan 8.190 nan 0.000 0.464 104 R N 3.483 123.993 120.500 0.016 0.000 2.234 104 R HA 0.608 4.948 4.340 0.000 0.000 0.324 104 R C 0.407 176.541 176.300 -0.276 0.000 1.054 104 R CA 0.001 56.047 56.100 -0.090 0.000 0.912 104 R CB 1.279 31.548 30.300 -0.052 0.000 1.030 104 R HN 0.879 nan 8.270 nan 0.000 0.455 105 G N 0.839 109.248 108.800 -0.652 0.000 2.619 105 G HA2 0.547 4.508 3.960 0.000 0.000 0.296 105 G HA3 0.547 4.508 3.960 0.000 0.000 0.296 105 G C -0.865 173.630 174.900 -0.674 0.000 1.334 105 G CA -0.471 43.925 45.100 -1.174 0.000 0.934 105 G HN 0.496 nan 8.290 nan 0.000 0.476 106 T N -2.356 112.043 114.554 -0.258 0.000 2.864 106 T HA 0.826 5.176 4.350 0.000 0.000 0.289 106 T C -1.186 173.767 174.700 0.421 0.000 1.082 106 T CA -0.867 61.252 62.100 0.032 0.000 1.009 106 T CB 1.979 70.776 68.868 -0.118 0.000 1.234 106 T HN 1.499 nan 8.240 nan 0.000 0.526 107 W N -0.551 120.850 121.300 0.169 0.000 3.118 107 W HA 0.830 5.490 4.660 -0.000 0.000 0.328 107 W C -1.574 175.017 176.519 0.120 0.000 1.239 107 W CA -0.960 56.480 57.345 0.158 0.000 1.176 107 W CB 0.971 30.557 29.460 0.210 0.000 1.433 107 W HN 0.826 nan 8.180 nan 0.000 0.562 108 E N 1.523 121.894 120.200 0.284 0.000 2.256 108 E HA 0.642 4.993 4.350 0.000 0.000 0.267 108 E C -0.775 176.092 176.600 0.445 0.000 0.892 108 E CA -1.048 55.517 56.400 0.274 0.000 0.775 108 E CB 2.357 32.228 29.700 0.285 0.000 1.207 108 E HN 0.524 nan 8.360 nan 0.000 0.420 109 S N 1.127 116.926 115.700 0.165 0.000 2.618 109 S HA 0.601 5.071 4.470 0.000 0.000 0.277 109 S C -1.292 172.904 174.600 -0.673 0.000 1.138 109 S CA -0.934 57.087 58.200 -0.298 0.000 0.844 109 S CB 1.826 64.754 63.200 -0.454 0.000 1.127 109 S HN 0.659 nan 8.310 nan 0.000 0.474 110 H N -0.245 118.208 119.070 -1.028 0.000 2.966 110 H HA 0.673 5.229 4.556 0.000 0.000 0.347 110 H C -1.555 173.456 175.328 -0.528 0.000 1.048 110 H CA -0.162 55.406 56.048 -0.799 0.000 1.295 110 H CB 1.756 30.885 29.762 -1.055 0.000 1.744 110 H HN 0.653 nan 8.280 nan 0.000 0.513 111 S N 4.372 119.538 115.700 -0.889 0.000 2.454 111 S HA 0.468 4.938 4.470 0.000 0.000 0.306 111 S C -1.068 173.160 174.600 -0.620 0.000 1.100 111 S CA -0.865 56.966 58.200 -0.615 0.000 1.087 111 S CB 1.250 64.229 63.200 -0.369 0.000 1.019 111 S HN 0.738 nan 8.310 nan 0.000 0.480 112 E N 1.858 121.830 120.200 -0.380 0.000 2.363 112 E HA 0.286 4.636 4.350 0.000 0.000 0.281 112 E C -1.282 175.257 176.600 -0.102 0.000 0.953 112 E CA -1.001 55.268 56.400 -0.217 0.000 0.778 112 E CB 0.869 30.480 29.700 -0.149 0.000 1.220 112 E HN 0.486 nan 8.360 nan 0.000 0.431 113 Q N 0.529 120.294 119.800 -0.059 0.000 2.524 113 Q HA 0.507 4.847 4.340 0.000 0.000 0.246 113 Q C -0.467 175.543 176.000 0.017 0.000 1.063 113 Q CA 0.361 56.155 55.803 -0.014 0.000 0.945 113 Q CB 1.008 29.740 28.738 -0.010 0.000 1.292 113 Q HN 0.661 nan 8.270 nan 0.000 0.518 114 A N 0.809 123.655 122.820 0.045 0.000 2.586 114 A HA 0.322 4.642 4.320 0.000 0.000 0.291 114 A C -1.549 176.069 177.584 0.056 0.000 1.062 114 A CA -0.858 51.216 52.037 0.062 0.000 0.666 114 A CB 1.221 20.285 19.000 0.108 0.000 1.281 114 A HN 0.665 nan 8.150 nan 0.000 0.421 115 E N 1.070 121.295 120.200 0.042 0.000 2.229 115 E HA 0.469 4.819 4.350 0.000 0.000 0.283 115 E C 0.229 176.840 176.600 0.019 0.000 1.030 115 E CA -0.266 56.149 56.400 0.025 0.000 0.836 115 E CB 1.557 31.265 29.700 0.013 0.000 1.068 115 E HN 0.839 nan 8.360 nan 0.000 0.401 116 A N 3.195 126.015 122.820 -0.001 0.000 2.524 116 A HA 0.129 4.449 4.320 0.000 0.000 0.250 116 A C 0.687 178.227 177.584 -0.074 0.000 1.078 116 A CA -0.293 51.713 52.037 -0.051 0.000 0.761 116 A CB 0.008 18.969 19.000 -0.064 0.000 1.012 116 A HN 0.677 nan 8.150 nan 0.000 0.500 117 S N 2.498 118.130 115.700 -0.114 0.000 2.587 117 S HA 0.319 4.789 4.470 0.000 0.000 0.260 117 S C 1.498 176.030 174.600 -0.112 0.000 1.353 117 S CA -0.069 58.069 58.200 -0.103 0.000 0.995 117 S CB 0.565 63.691 63.200 -0.123 0.000 0.912 117 S HN 1.350 nan 8.310 nan 0.000 0.568 118 G N 0.611 109.361 108.800 -0.084 0.000 2.440 118 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 118 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 118 G C 1.557 176.397 174.900 -0.100 0.000 1.154 118 G CA 0.899 45.955 45.100 -0.074 0.000 0.767 118 G HN 1.130 nan 8.290 nan 0.000 0.552 119 A N 0.589 123.333 122.820 -0.127 0.000 1.898 119 A HA 0.107 4.427 4.320 0.000 0.000 0.216 119 A C 2.311 179.765 177.584 -0.217 0.000 1.181 119 A CA 1.311 53.260 52.037 -0.148 0.000 0.620 119 A CB -0.199 18.711 19.000 -0.149 0.000 0.819 119 A HN 0.276 nan 8.150 nan 0.000 0.442 120 I N -0.060 120.316 120.570 -0.323 0.000 2.406 120 I HA -0.119 4.051 4.170 0.000 0.000 0.249 120 I C 2.899 178.870 176.117 -0.243 0.000 1.122 120 I CA 1.094 62.131 61.300 -0.438 0.000 1.431 120 I CB -1.652 35.873 38.000 -0.791 0.000 1.087 120 I HN 0.337 nan 8.210 nan 0.000 0.424 121 A N 0.716 123.433 122.820 -0.172 0.000 1.883 121 A HA -0.275 4.045 4.320 0.000 0.000 0.217 121 A C 2.381 179.920 177.584 -0.076 0.000 1.186 121 A CA 2.134 54.112 52.037 -0.099 0.000 0.624 121 A CB -0.752 18.204 19.000 -0.073 0.000 0.822 121 A HN 0.533 nan 8.150 nan 0.000 0.444 122 E N -0.437 119.716 120.200 -0.079 0.000 2.072 122 E HA -0.199 4.151 4.350 0.000 0.000 0.191 122 E C 2.171 178.747 176.600 -0.040 0.000 0.985 122 E CA 1.083 57.453 56.400 -0.050 0.000 0.801 122 E CB -0.106 29.565 29.700 -0.048 0.000 0.750 122 E HN 0.600 nan 8.360 nan 0.000 0.452 123 R N -0.213 120.245 120.500 -0.071 0.000 2.148 123 R HA 0.010 4.350 4.340 0.000 0.000 0.227 123 R C 2.060 178.326 176.300 -0.056 0.000 1.103 123 R CA 0.831 56.898 56.100 -0.054 0.000 0.983 123 R CB 0.025 30.274 30.300 -0.085 0.000 0.874 123 R HN 0.271 nan 8.270 nan 0.000 0.451 124 L N -0.053 121.131 121.223 -0.064 0.000 2.607 124 L HA 0.086 4.426 4.340 0.000 0.000 0.228 124 L C -0.025 176.829 176.870 -0.026 0.000 1.123 124 L CA -0.145 54.661 54.840 -0.057 0.000 0.890 124 L CB 0.143 42.177 42.059 -0.041 0.000 1.103 124 L HN 0.153 nan 8.230 nan 0.000 0.468 125 D N 1.715 122.110 120.400 -0.009 0.000 2.699 125 D HA -0.202 4.438 4.640 0.000 0.000 0.239 125 D C -0.284 176.018 176.300 0.004 0.000 1.136 125 D CA 0.739 54.746 54.000 0.011 0.000 0.668 125 D CB -0.835 39.992 40.800 0.045 0.000 1.060 125 D HN 0.496 nan 8.370 nan 0.000 0.429 126 I N -3.590 116.974 120.570 -0.010 0.000 3.108 126 I HA 0.594 4.764 4.170 0.000 0.000 0.312 126 I C 0.206 176.315 176.117 -0.014 0.000 1.095 126 I CA -1.453 59.842 61.300 -0.008 0.000 1.000 126 I CB 1.577 39.572 38.000 -0.009 0.000 1.229 126 I HN -0.242 nan 8.210 nan 0.000 0.454 127 R N 1.899 122.393 120.500 -0.010 0.000 2.537 127 R HA 0.302 4.642 4.340 0.000 0.000 0.280 127 R C -2.360 173.928 176.300 -0.020 0.000 1.058 127 R CA -1.223 54.870 56.100 -0.012 0.000 1.057 127 R CB -0.192 30.104 30.300 -0.008 0.000 0.973 127 R HN 0.397 nan 8.270 nan 0.000 0.438 128 P HA -0.075 nan 4.420 nan 0.000 0.265 128 P C 0.674 177.961 177.300 -0.021 0.000 1.187 128 P CA 0.929 64.011 63.100 -0.031 0.000 0.766 128 P CB 0.627 32.310 31.700 -0.030 0.000 0.820 129 G N 1.093 109.880 108.800 -0.022 0.000 2.253 129 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 129 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 129 G C 0.291 175.188 174.900 -0.005 0.000 0.998 129 G CA 0.130 45.223 45.100 -0.011 0.000 0.621 129 G HN 0.636 nan 8.290 nan 0.000 0.524 130 E N 1.029 121.225 120.200 -0.007 0.000 2.392 130 E HA 0.404 4.754 4.350 0.000 0.000 0.264 130 E C 0.787 177.391 176.600 0.007 0.000 1.024 130 E CA -0.603 55.797 56.400 -0.000 0.000 0.903 130 E CB 0.327 30.026 29.700 -0.002 0.000 0.963 130 E HN 0.416 nan 8.360 nan 0.000 0.432 131 R N 1.924 122.432 120.500 0.013 0.000 2.490 131 R HA 0.249 4.589 4.340 0.000 0.000 0.280 131 R C -0.108 176.213 176.300 0.036 0.000 1.077 131 R CA -0.360 55.753 56.100 0.023 0.000 1.065 131 R CB 0.918 31.228 30.300 0.017 0.000 1.003 131 R HN 0.407 nan 8.270 nan 0.000 0.470 135 T N 5.858 120.192 114.554 -0.366 0.000 2.812 135 T HA 0.495 4.845 4.350 0.000 0.000 0.282 135 T C -0.724 173.723 174.700 -0.420 0.000 0.990 135 T CA -0.496 61.359 62.100 -0.408 0.000 0.960 135 T CB 1.379 70.022 68.868 -0.374 0.000 0.948 135 T HN 0.685 nan 8.240 nan 0.000 0.438 136 K N 2.305 122.464 120.400 -0.402 0.000 2.182 136 K HA 0.573 4.893 4.320 0.000 0.000 0.262 136 K C -1.294 175.244 176.600 -0.104 0.000 0.957 136 K CA -0.738 55.485 56.287 -0.106 0.000 0.842 136 K CB 1.474 34.036 32.500 0.104 0.000 1.099 136 K HN 0.523 nan 8.250 nan 0.000 0.438 137 Y N 0.192 120.627 120.300 0.225 0.000 2.446 137 Y HA 0.381 4.931 4.550 0.000 0.000 0.345 137 Y C -0.320 175.521 175.900 -0.099 0.000 0.984 137 Y CA -1.070 57.004 58.100 -0.043 0.000 1.058 137 Y CB 1.901 39.972 38.460 -0.648 0.000 1.220 137 Y HN 0.133 nan 8.280 nan 0.000 0.455 138 V N 4.438 124.369 119.914 0.028 0.000 2.409 138 V HA 0.392 4.512 4.120 0.000 0.000 0.291 138 V C -0.957 175.081 176.094 -0.093 0.000 1.020 138 V CA -0.956 61.285 62.300 -0.098 0.000 0.848 138 V CB 0.669 32.425 31.823 -0.111 0.000 0.990 138 V HN 0.485 nan 8.190 nan 0.000 0.430 139 F N 4.038 124.131 119.950 0.239 0.000 2.443 139 F HA 0.694 5.222 4.527 0.000 0.000 0.335 139 F C 0.679 176.624 175.800 0.242 0.000 1.104 139 F CA -0.677 57.524 58.000 0.335 0.000 1.013 139 F CB 1.480 40.680 39.000 0.332 0.000 1.136 139 F HN 0.287 nan 8.300 nan 0.000 0.470 140 R N 0.899 121.649 120.500 0.416 0.000 2.637 140 R HA 0.367 4.707 4.340 0.000 0.000 0.291 140 R C -1.508 174.914 176.300 0.202 0.000 0.963 140 R CA -1.042 55.200 56.100 0.237 0.000 0.901 140 R CB 1.856 32.229 30.300 0.121 0.000 1.160 140 R HN 0.445 nan 8.270 nan 0.000 0.457 141 D N 1.714 122.225 120.400 0.185 0.000 2.427 141 D HA 0.270 4.910 4.640 0.000 0.000 0.226 141 D C -0.015 176.332 176.300 0.078 0.000 1.076 141 D CA -0.298 53.789 54.000 0.145 0.000 0.849 141 D CB 1.141 42.078 40.800 0.229 0.000 1.052 141 D HN 0.721 nan 8.370 nan 0.000 0.515 142 A N 3.255 126.084 122.820 0.016 0.000 2.560 142 A HA 0.058 4.378 4.320 0.000 0.000 0.299 142 A C 1.557 179.153 177.584 0.020 0.000 1.484 142 A CA 1.684 53.726 52.037 0.009 0.000 0.749 142 A CB -1.947 17.066 19.000 0.021 0.000 1.072 142 A HN 1.702 nan 8.150 nan 0.000 0.426 143 G N -1.558 107.252 108.800 0.017 0.000 2.253 143 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 143 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 143 G C 0.020 174.944 174.900 0.040 0.000 0.998 143 G CA 1.057 46.169 45.100 0.020 0.000 0.621 143 G HN 1.804 nan 8.290 nan 0.000 0.524 144 E N 1.023 121.261 120.200 0.063 0.000 2.146 144 E HA 0.521 4.871 4.350 0.000 0.000 0.282 144 E C 0.850 177.512 176.600 0.105 0.000 0.989 144 E CA -0.582 55.865 56.400 0.079 0.000 0.799 144 E CB 1.153 30.909 29.700 0.093 0.000 1.088 144 E HN 0.138 nan 8.360 nan 0.000 0.397 149 S N -0.684 115.174 115.700 0.262 0.000 2.543 149 S HA 0.779 5.249 4.470 0.000 0.000 0.274 149 S C -1.273 173.509 174.600 0.302 0.000 1.149 149 S CA -0.621 57.762 58.200 0.305 0.000 0.866 149 S CB 2.346 65.754 63.200 0.347 0.000 1.111 149 S HN 0.523 nan 8.310 nan 0.000 0.457 150 T N 2.019 116.633 114.554 0.101 0.000 2.812 150 T HA 0.716 5.066 4.350 0.000 0.000 0.282 150 T C -0.730 173.644 174.700 -0.544 0.000 0.990 150 T CA -0.555 61.374 62.100 -0.286 0.000 0.960 150 T CB 1.507 70.091 68.868 -0.474 0.000 0.948 150 T HN 0.776 nan 8.240 nan 0.000 0.438 151 S N 2.973 118.357 115.700 -0.527 0.000 2.500 151 S HA 0.699 5.169 4.470 0.000 0.000 0.301 151 S C -1.438 172.915 174.600 -0.411 0.000 1.092 151 S CA -0.740 57.300 58.200 -0.267 0.000 1.030 151 S CB 0.767 63.999 63.200 0.054 0.000 1.031 151 S HN 0.629 nan 8.310 nan 0.000 0.483 152 W N 2.714 124.047 121.300 0.055 0.000 2.587 152 W HA 0.491 5.151 4.660 -0.000 0.000 0.324 152 W C -0.217 176.311 176.519 0.015 0.000 1.040 152 W CA -0.675 56.684 57.345 0.023 0.000 1.222 152 W CB 1.502 30.969 29.460 0.012 0.000 1.381 152 W HN 0.637 nan 8.180 nan 0.000 0.483 153 E N 2.636 122.954 120.200 0.196 0.000 2.248 153 E HA 0.324 4.674 4.350 0.000 0.000 0.267 153 E C -2.420 174.232 176.600 0.087 0.000 0.877 153 E CA -2.019 54.448 56.400 0.112 0.000 0.759 153 E CB 2.722 32.459 29.700 0.062 0.000 1.182 153 E HN -0.100 nan 8.360 nan 0.000 0.418 154 P HA 0.074 nan 4.420 nan 0.000 0.276 154 P C 0.449 177.765 177.300 0.027 0.000 1.243 154 P CA 0.020 63.143 63.100 0.038 0.000 0.768 154 P CB 0.587 32.299 31.700 0.020 0.000 0.856 155 L N 2.294 123.532 121.223 0.025 0.000 2.362 155 L HA -0.168 4.172 4.340 0.000 0.000 0.219 155 L C 2.230 179.106 176.870 0.010 0.000 1.134 155 L CA 1.171 56.019 54.840 0.015 0.000 0.807 155 L CB -0.697 41.370 42.059 0.012 0.000 0.927 155 L HN 0.412 nan 8.230 nan 0.000 0.447 156 A N -0.231 122.595 122.820 0.011 0.000 1.978 156 A HA -0.126 4.194 4.320 0.000 0.000 0.220 156 A C 2.233 179.822 177.584 0.008 0.000 1.170 156 A CA 1.779 53.821 52.037 0.009 0.000 0.636 156 A CB -0.390 18.615 19.000 0.009 0.000 0.810 156 A HN 0.252 nan 8.150 nan 0.000 0.448 157 V N -0.752 119.168 119.914 0.009 0.000 2.492 157 V HA -0.073 4.047 4.120 0.000 0.000 0.241 157 V C 2.575 178.671 176.094 0.004 0.000 1.041 157 V CA 2.018 64.322 62.300 0.006 0.000 1.057 157 V CB -0.607 31.219 31.823 0.006 0.000 0.711 157 V HN 0.748 nan 8.190 nan 0.000 0.468 158 T N -1.814 112.742 114.554 0.004 0.000 3.022 158 T HA 0.238 4.588 4.350 0.000 0.000 0.250 158 T C 1.154 175.853 174.700 -0.001 0.000 1.060 158 T CA 0.485 62.586 62.100 0.000 0.000 1.013 158 T CB -0.030 68.838 68.868 0.000 0.000 0.982 158 T HN 0.411 nan 8.240 nan 0.000 0.508 159 G N 1.461 110.262 108.800 0.001 0.000 2.340 159 G HA2 0.358 4.318 3.960 0.000 0.000 0.245 159 G HA3 0.358 4.318 3.960 0.000 0.000 0.245 159 G C 0.171 175.071 174.900 -0.001 0.000 1.294 159 G CA -0.688 44.412 45.100 -0.001 0.000 0.896 159 G HN 0.482 nan 8.290 nan 0.000 0.522 160 R N -0.841 119.657 120.500 -0.003 0.000 3.878 160 R HA -0.186 4.154 4.340 0.000 0.000 0.330 160 R C 0.728 177.027 176.300 -0.002 0.000 1.186 160 R CA 1.197 57.295 56.100 -0.003 0.000 0.885 160 R CB -2.555 27.744 30.300 -0.001 0.000 1.377 160 R HN 0.936 nan 8.270 nan 0.000 0.523 161 T N -4.235 110.317 114.554 -0.003 0.000 2.942 161 T HA 0.589 4.939 4.350 0.000 0.000 0.289 161 T C -1.803 172.895 174.700 -0.003 0.000 1.044 161 T CA -1.775 60.324 62.100 -0.003 0.000 1.023 161 T CB 2.129 70.995 68.868 -0.003 0.000 1.123 161 T HN -0.255 nan 8.240 nan 0.000 0.512 162 P HA 0.105 nan 4.420 nan 0.000 0.228 162 P C 0.666 177.965 177.300 -0.000 0.000 1.151 162 P CA 0.317 63.417 63.100 -0.001 0.000 0.770 162 P CB -0.255 31.446 31.700 0.001 0.000 0.786 166 P HA -0.120 nan 4.420 nan 0.000 0.218 166 P C 0.499 177.848 177.300 0.082 0.000 1.148 166 P CA 1.229 64.353 63.100 0.041 0.000 0.822 166 P CB 0.333 32.077 31.700 0.074 0.000 0.784 167 E N -0.339 119.908 120.200 0.078 0.000 2.496 167 E HA 0.209 4.559 4.350 0.000 0.000 0.202 167 E C 0.151 176.805 176.600 0.091 0.000 1.021 167 E CA 0.137 56.625 56.400 0.146 0.000 1.015 167 E CB 0.346 30.163 29.700 0.196 0.000 1.102 167 E HN 0.434 nan 8.360 nan 0.000 0.452 168 E N -0.545 119.686 120.200 0.052 0.000 2.429 168 E HA 0.565 4.915 4.350 0.000 0.000 0.276 168 E C -0.040 176.577 176.600 0.028 0.000 0.953 168 E CA -0.600 55.819 56.400 0.032 0.000 0.787 168 E CB 2.434 32.137 29.700 0.004 0.000 1.307 168 E HN 0.144 nan 8.360 nan 0.000 0.458 169 G N 1.470 110.284 108.800 0.022 0.000 2.760 169 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 169 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 169 G C -1.862 173.053 174.900 0.025 0.000 1.359 169 G CA -0.346 44.765 45.100 0.018 0.000 0.861 169 G HN 0.478 nan 8.290 nan 0.000 0.541 170 P HA 0.051 nan 4.420 nan 0.000 0.222 170 P C 1.177 178.493 177.300 0.027 0.000 1.147 170 P CA 1.913 65.026 63.100 0.021 0.000 0.790 170 P CB 0.164 31.873 31.700 0.014 0.000 0.780 171 V N -0.867 119.063 119.914 0.027 0.000 3.078 171 V HA 0.448 4.568 4.120 0.000 0.000 0.344 171 V C 0.579 176.699 176.094 0.044 0.000 1.409 171 V CA -0.210 62.108 62.300 0.030 0.000 1.146 171 V CB -0.175 31.657 31.823 0.014 0.000 1.126 171 V HN 0.024 nan 8.190 nan 0.000 0.513 172 G N 0.393 109.228 108.800 0.058 0.000 2.441 172 G HA2 0.488 4.448 3.960 0.000 0.000 0.243 172 G HA3 0.488 4.448 3.960 0.000 0.000 0.243 172 G C 0.574 175.558 174.900 0.141 0.000 1.281 172 G CA 0.787 45.939 45.100 0.087 0.000 0.854 172 G HN 1.521 nan 8.290 nan 0.000 0.560 176 V N 0.147 119.950 119.914 -0.186 0.000 2.307 176 V HA -0.127 3.993 4.120 0.000 0.000 0.245 176 V C 2.950 178.856 176.094 -0.313 0.000 1.045 176 V CA 2.118 64.265 62.300 -0.255 0.000 1.024 176 V CB -0.663 30.935 31.823 -0.375 0.000 0.651 176 V HN 0.538 nan 8.190 nan 0.000 0.449 177 V N -0.308 119.375 119.914 -0.386 0.000 2.407 177 V HA -0.186 3.934 4.120 0.000 0.000 0.248 177 V C 2.567 178.574 176.094 -0.145 0.000 1.055 177 V CA 1.746 63.873 62.300 -0.288 0.000 1.049 177 V CB -0.592 31.084 31.823 -0.246 0.000 0.662 177 V HN 0.553 nan 8.190 nan 0.000 0.455 178 E N 0.128 120.262 120.200 -0.110 0.000 2.072 178 E HA -0.063 4.287 4.350 0.000 0.000 0.190 178 E C 1.489 178.059 176.600 -0.050 0.000 0.982 178 E CA 0.374 56.738 56.400 -0.059 0.000 0.803 178 E CB -0.041 29.636 29.700 -0.038 0.000 0.755 178 E HN 0.580 nan 8.360 nan 0.000 0.453 182 A N 0.786 123.597 122.820 -0.015 0.000 2.067 182 A HA 0.182 4.502 4.320 0.000 0.000 0.219 182 A C 1.469 179.050 177.584 -0.006 0.000 1.158 182 A CA 1.526 53.558 52.037 -0.008 0.000 0.661 182 A CB -0.872 18.125 19.000 -0.007 0.000 0.801 182 A HN 1.295 nan 8.150 nan 0.000 0.452 183 I N -5.600 114.965 120.570 -0.008 0.000 3.736 183 I HA 0.283 4.453 4.170 0.000 0.000 0.338 183 I C -0.767 175.349 176.117 -0.003 0.000 1.558 183 I CA -0.219 61.078 61.300 -0.005 0.000 1.147 183 I CB 0.040 38.036 38.000 -0.005 0.000 1.275 183 I HN -0.038 nan 8.210 nan 0.000 0.454 184 D N 0.653 121.052 120.400 -0.002 0.000 3.012 184 D HA -0.129 4.511 4.640 0.000 0.000 0.222 184 D C -0.108 176.194 176.300 0.003 0.000 1.167 184 D CA 0.655 54.656 54.000 0.002 0.000 0.854 184 D CB -1.330 39.472 40.800 0.004 0.000 1.107 184 D HN 0.339 nan 8.370 nan 0.000 0.421 185 V N 1.543 121.456 119.914 -0.001 0.000 2.328 185 V HA 0.356 4.476 4.120 0.000 0.000 0.278 185 V C 0.882 176.975 176.094 -0.002 0.000 1.021 185 V CA -0.561 61.739 62.300 0.001 0.000 0.838 185 V CB 1.564 33.385 31.823 -0.003 0.000 0.999 185 V HN 0.026 nan 8.190 nan 0.000 0.447 186 I N 5.567 126.144 120.570 0.012 0.000 2.287 186 I HA 0.231 4.401 4.170 0.000 0.000 0.290 186 I C 0.060 176.195 176.117 0.029 0.000 1.069 186 I CA -0.443 60.866 61.300 0.015 0.000 1.237 186 I CB 1.324 39.338 38.000 0.023 0.000 1.418 186 I HN 0.297 nan 8.210 nan 0.000 0.481 187 V N 6.646 126.567 119.914 0.012 0.000 2.485 187 V HA -0.026 4.094 4.120 0.000 0.000 0.287 187 V C 0.661 176.801 176.094 0.077 0.000 1.022 187 V CA 0.368 62.694 62.300 0.044 0.000 1.067 187 V CB 0.730 32.530 31.823 -0.037 0.000 0.967 187 V HN 0.860 nan 8.190 nan 0.000 0.479 188 D N 2.160 122.631 120.400 0.118 0.000 2.498 188 D HA 0.126 4.766 4.640 0.000 0.000 0.223 188 D C 0.279 176.643 176.300 0.106 0.000 1.125 188 D CA -0.043 54.016 54.000 0.099 0.000 0.835 188 D CB 0.323 41.169 40.800 0.077 0.000 1.086 188 D HN 0.460 nan 8.370 nan 0.000 0.510 189 N N -0.221 118.581 118.700 0.170 0.000 2.396 189 N HA 0.469 5.209 4.740 0.000 0.000 0.275 189 N C -1.985 173.683 175.510 0.263 0.000 1.218 189 N CA -0.598 52.542 53.050 0.151 0.000 0.812 189 N CB 3.347 41.876 38.487 0.069 0.000 1.592 189 N HN -0.062 nan 8.380 nan 0.000 0.480 190 V N 0.931 120.936 119.914 0.151 0.000 2.686 190 V HA 0.565 4.685 4.120 0.000 0.000 0.306 190 V C -0.644 175.483 176.094 0.054 0.000 1.065 190 V CA -0.348 62.009 62.300 0.094 0.000 0.894 190 V CB 1.796 33.545 31.823 -0.123 0.000 1.004 190 V HN 0.860 nan 8.190 nan 0.000 0.424 191 T N 2.972 117.594 114.554 0.113 0.000 2.829 191 T HA 0.741 5.091 4.350 0.000 0.000 0.282 191 T C -0.652 174.049 174.700 0.002 0.000 0.990 191 T CA -0.620 61.513 62.100 0.055 0.000 1.028 191 T CB 1.547 70.488 68.868 0.120 0.000 0.951 191 T HN 0.754 nan 8.240 nan 0.000 0.460 192 E N 2.014 122.201 120.200 -0.022 0.000 2.260 192 E HA 0.300 4.650 4.350 0.000 0.000 0.266 192 E C -1.072 175.510 176.600 -0.030 0.000 0.887 192 E CA -0.680 55.717 56.400 -0.005 0.000 0.777 192 E CB 2.245 31.990 29.700 0.075 0.000 1.205 192 E HN 0.706 nan 8.360 nan 0.000 0.414 193 E N 1.855 122.054 120.200 -0.003 0.000 2.165 193 E HA 0.317 4.667 4.350 0.000 0.000 0.266 193 E C -0.921 175.690 176.600 0.018 0.000 0.889 193 E CA -0.649 55.744 56.400 -0.011 0.000 0.756 193 E CB 2.225 31.923 29.700 -0.003 0.000 1.131 193 E HN 0.119 nan 8.360 nan 0.000 0.411 194 V N 2.944 122.869 119.914 0.017 0.000 2.364 194 V HA 0.560 4.680 4.120 0.000 0.000 0.272 194 V C 0.592 176.705 176.094 0.032 0.000 1.036 194 V CA -0.451 61.877 62.300 0.047 0.000 0.880 194 V CB 1.183 33.057 31.823 0.084 0.000 0.991 194 V HN 0.767 nan 8.190 nan 0.000 0.460 195 G N 3.006 111.828 108.800 0.037 0.000 2.788 195 G HA2 0.887 4.847 3.960 0.000 0.000 0.293 195 G HA3 0.887 4.847 3.960 0.000 0.000 0.293 195 G C -1.038 173.885 174.900 0.037 0.000 1.305 195 G CA -0.370 44.749 45.100 0.032 0.000 1.005 195 G HN 1.094 nan 8.290 nan 0.000 0.496 196 A N -0.321 122.520 122.820 0.034 0.000 2.515 196 A HA 0.956 5.276 4.320 0.000 0.000 0.298 196 A C -0.399 177.206 177.584 0.036 0.000 1.059 196 A CA -0.703 51.355 52.037 0.036 0.000 0.698 196 A CB 1.752 20.770 19.000 0.030 0.000 1.289 196 A HN 1.369 nan 8.150 nan 0.000 0.404 197 R N 0.339 120.864 120.500 0.042 0.000 2.712 197 R HA 0.647 4.987 4.340 0.000 0.000 0.272 197 R C -3.371 172.959 176.300 0.051 0.000 1.032 197 R CA -1.723 54.404 56.100 0.044 0.000 0.874 197 R CB 0.600 30.928 30.300 0.048 0.000 1.256 197 R HN 0.356 nan 8.270 nan 0.000 0.468 198 P HA 0.086 nan 4.420 nan 0.000 0.266 198 P C -0.058 177.284 177.300 0.070 0.000 1.195 198 P CA 0.219 63.358 63.100 0.065 0.000 0.768 198 P CB 0.615 32.350 31.700 0.059 0.000 0.838 199 G N 2.788 111.637 108.800 0.082 0.000 2.527 199 G HA2 0.299 4.259 3.960 0.000 0.000 0.248 199 G HA3 0.299 4.259 3.960 0.000 0.000 0.248 199 G C -0.285 174.659 174.900 0.073 0.000 1.231 199 G CA -0.613 44.535 45.100 0.079 0.000 0.838 199 G HN 0.410 nan 8.290 nan 0.000 0.570 200 L N 1.218 122.491 121.223 0.083 0.000 2.439 200 L HA 0.190 4.530 4.340 0.000 0.000 0.269 200 L C 2.118 179.031 176.870 0.071 0.000 1.179 200 L CA -0.210 54.679 54.840 0.082 0.000 0.828 200 L CB 0.805 42.930 42.059 0.110 0.000 1.106 200 L HN 0.692 nan 8.230 nan 0.000 0.467 201 A N 2.022 124.875 122.820 0.056 0.000 1.903 201 A HA -0.234 4.086 4.320 0.000 0.000 0.219 201 A C 2.011 179.626 177.584 0.052 0.000 1.191 201 A CA 2.002 54.063 52.037 0.041 0.000 0.638 201 A CB -0.480 18.539 19.000 0.031 0.000 0.823 201 A HN 0.898 nan 8.150 nan 0.000 0.451 202 E N -0.432 119.816 120.200 0.080 0.000 2.268 202 E HA -0.106 4.244 4.350 0.000 0.000 0.195 202 E C 1.951 178.646 176.600 0.158 0.000 0.995 202 E CA 1.214 57.683 56.400 0.115 0.000 0.836 202 E CB -0.064 29.715 29.700 0.132 0.000 0.763 202 E HN 0.792 nan 8.360 nan 0.000 0.491 203 E N -0.095 120.183 120.200 0.130 0.000 2.042 203 E HA -0.051 4.299 4.350 0.000 0.000 0.189 203 E C 2.004 178.594 176.600 -0.017 0.000 0.974 203 E CA 0.519 56.931 56.400 0.021 0.000 0.806 203 E CB -0.020 29.706 29.700 0.043 0.000 0.769 203 E HN 0.193 nan 8.360 nan 0.000 0.451 204 L N 1.028 122.264 121.223 0.020 0.000 2.083 204 L HA -0.194 4.146 4.340 0.000 0.000 0.209 204 L C 2.456 179.324 176.870 -0.004 0.000 1.083 204 L CA 0.854 55.703 54.840 0.016 0.000 0.752 204 L CB -0.368 41.703 42.059 0.020 0.000 0.899 204 L HN 0.193 nan 8.230 nan 0.000 0.433 205 L N -0.894 120.327 121.223 -0.003 0.000 2.046 205 L HA -0.189 4.151 4.340 0.000 0.000 0.208 205 L C 2.583 179.439 176.870 -0.024 0.000 1.077 205 L CA 1.501 56.334 54.840 -0.011 0.000 0.747 205 L CB -0.868 41.190 42.059 -0.003 0.000 0.896 205 L HN 0.273 nan 8.230 nan 0.000 0.432 206 T N 0.021 114.551 114.554 -0.040 0.000 2.821 206 T HA -0.094 4.256 4.350 0.000 0.000 0.267 206 T C 1.877 176.536 174.700 -0.069 0.000 1.046 206 T CA 1.041 63.093 62.100 -0.080 0.000 1.139 206 T CB -0.110 68.664 68.868 -0.157 0.000 0.871 206 T HN 0.189 nan 8.240 nan 0.000 0.454 207 L N 0.282 121.472 121.223 -0.054 0.000 2.492 207 L HA 0.247 4.587 4.340 0.000 0.000 0.223 207 L C 1.794 178.679 176.870 0.024 0.000 1.132 207 L CA 0.363 55.195 54.840 -0.014 0.000 0.850 207 L CB -0.304 41.753 42.059 -0.003 0.000 0.966 207 L HN 0.504 nan 8.230 nan 0.000 0.454 208 G N 0.078 108.884 108.800 0.011 0.000 2.160 208 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 208 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 208 G C 0.400 175.316 174.900 0.027 0.000 1.022 208 G CA -0.035 45.075 45.100 0.016 0.000 0.741 208 G HN 0.508 nan 8.290 nan 0.000 0.508 209 G N -1.511 107.305 108.800 0.026 0.000 2.511 209 G HA2 0.841 4.801 3.960 0.000 0.000 0.316 209 G HA3 0.841 4.801 3.960 0.000 0.000 0.316 209 G C 0.401 175.159 174.900 -0.237 0.000 1.210 209 G CA 0.124 45.223 45.100 -0.001 0.000 0.969 209 G HN 1.593 nan 8.290 nan 0.000 0.492 210 V N -1.854 117.631 119.914 -0.716 0.000 2.863 210 V HA 0.632 4.752 4.120 0.000 0.000 0.307 210 V C -2.413 173.481 176.094 -0.333 0.000 1.061 210 V CA -2.258 59.736 62.300 -0.511 0.000 1.024 210 V CB 1.381 32.884 31.823 -0.533 0.000 1.049 210 V HN 0.490 nan 8.190 nan 0.000 0.471 211 P HA 0.259 nan 4.420 nan 0.000 0.263 211 P C 0.959 178.257 177.300 -0.004 0.000 1.175 211 P CA 1.933 65.003 63.100 -0.049 0.000 0.761 211 P CB 0.557 32.240 31.700 -0.029 0.000 0.794 212 G N 1.253 110.084 108.800 0.051 0.000 2.241 212 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 212 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 212 G C 0.243 175.245 174.900 0.170 0.000 0.998 212 G CA -0.258 44.897 45.100 0.092 0.000 0.621 212 G HN 0.688 nan 8.290 nan 0.000 0.519 213 H N 0.326 119.411 119.070 0.025 0.000 3.001 213 H HA 0.296 4.853 4.556 0.000 0.000 0.334 213 H C 0.457 175.803 175.328 0.030 0.000 1.034 213 H CA 0.154 56.218 56.048 0.026 0.000 1.420 213 H CB 0.995 30.773 29.762 0.027 0.000 1.405 213 H HN 0.128 nan 8.280 nan 0.000 0.593 214 V N 5.042 124.998 119.914 0.069 0.000 2.607 214 V HA 0.125 4.245 4.120 0.000 0.000 0.289 214 V C 0.289 176.411 176.094 0.048 0.000 1.053 214 V CA -0.318 62.010 62.300 0.046 0.000 0.996 214 V CB 1.360 33.191 31.823 0.014 0.000 0.995 214 V HN 0.509 nan 8.190 nan 0.000 0.476 215 V N 3.379 123.327 119.914 0.056 0.000 2.815 215 V HA 0.660 4.781 4.120 0.000 0.000 0.314 215 V C -0.492 175.631 176.094 0.048 0.000 1.064 215 V CA -1.049 61.284 62.300 0.054 0.000 0.952 215 V CB 1.787 33.643 31.823 0.056 0.000 1.020 215 V HN 0.624 nan 8.190 nan 0.000 0.439 216 L N 3.269 124.520 121.223 0.047 0.000 2.305 216 L HA 0.585 4.925 4.340 0.000 0.000 0.281 216 L C -0.512 176.383 176.870 0.043 0.000 1.085 216 L CA -0.426 54.441 54.840 0.045 0.000 0.813 216 L CB 1.574 43.662 42.059 0.047 0.000 1.157 216 L HN 0.570 nan 8.230 nan 0.000 0.436 217 V N 5.121 125.065 119.914 0.049 0.000 2.407 217 V HA 0.385 4.505 4.120 0.000 0.000 0.291 217 V C 0.059 176.187 176.094 0.057 0.000 1.018 217 V CA -0.425 61.910 62.300 0.058 0.000 0.842 217 V CB 1.595 33.461 31.823 0.072 0.000 0.996 217 V HN 0.493 nan 8.190 nan 0.000 0.426 218 I N 4.280 124.881 120.570 0.052 0.000 2.312 218 I HA 0.337 4.507 4.170 0.000 0.000 0.291 218 I C 0.378 176.531 176.117 0.059 0.000 1.031 218 I CA -0.066 61.265 61.300 0.051 0.000 1.293 218 I CB 1.135 39.156 38.000 0.035 0.000 1.403 218 I HN 0.670 nan 8.210 nan 0.000 0.484 219 Q N 7.437 127.270 119.800 0.056 0.000 2.337 219 Q HA 0.254 4.594 4.340 0.000 0.000 0.255 219 Q C -0.639 175.380 176.000 0.031 0.000 0.997 219 Q CA -0.598 55.242 55.803 0.061 0.000 0.925 219 Q CB 0.822 29.591 28.738 0.051 0.000 1.212 219 Q HN 0.486 nan 8.270 nan 0.000 0.436 220 R N 3.129 123.639 120.500 0.017 0.000 2.494 220 R HA 0.481 4.822 4.340 0.000 0.000 0.305 220 R C -1.552 174.695 176.300 -0.089 0.000 0.959 220 R CA -0.252 55.808 56.100 -0.067 0.000 0.864 220 R CB 1.902 32.122 30.300 -0.133 0.000 1.159 220 R HN 0.646 nan 8.270 nan 0.000 0.446 221 T N 4.641 119.117 114.554 -0.130 0.000 2.881 221 T HA 0.331 4.681 4.350 0.000 0.000 0.291 221 T C -1.123 173.410 174.700 -0.279 0.000 0.990 221 T CA -0.386 61.598 62.100 -0.194 0.000 0.976 221 T CB 0.542 69.300 68.868 -0.182 0.000 0.970 221 T HN 0.302 nan 8.240 nan 0.000 0.438 222 Y N 2.159 122.334 120.300 -0.208 0.000 2.309 222 Y HA 0.565 5.115 4.550 0.000 0.000 0.327 222 Y C -0.125 175.567 175.900 -0.347 0.000 1.172 222 Y CA -0.723 57.295 58.100 -0.136 0.000 1.280 222 Y CB 0.593 39.008 38.460 -0.075 0.000 1.234 222 Y HN 0.540 nan 8.280 nan 0.000 0.512 223 F N 1.239 121.300 119.950 0.184 0.000 2.520 223 F HA 0.713 5.240 4.527 0.000 0.000 0.322 223 F C -0.252 175.596 175.800 0.080 0.000 1.103 223 F CA -1.040 57.020 58.000 0.100 0.000 0.926 223 F CB 1.812 40.847 39.000 0.058 0.000 1.154 223 F HN 0.456 nan 8.300 nan 0.000 0.453 224 A N 1.692 124.643 122.820 0.218 0.000 2.340 224 A HA 0.578 4.898 4.320 0.000 0.000 0.297 224 A C 0.099 177.761 177.584 0.129 0.000 1.195 224 A CA -0.629 51.490 52.037 0.136 0.000 0.769 224 A CB 0.439 19.482 19.000 0.072 0.000 1.163 224 A HN 0.882 nan 8.150 nan 0.000 0.472 225 S N 1.278 117.044 115.700 0.110 0.000 3.682 225 S HA -0.134 4.336 4.470 0.000 0.000 0.354 225 S C 1.494 176.151 174.600 0.094 0.000 1.034 225 S CA 1.761 60.008 58.200 0.080 0.000 1.084 225 S CB -1.470 61.765 63.200 0.058 0.000 0.903 225 S HN 2.784 nan 8.310 nan 0.000 0.470 226 G N 0.291 109.171 108.800 0.133 0.000 2.225 226 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 226 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 226 G C -0.059 175.009 174.900 0.281 0.000 0.988 226 G CA 0.489 45.668 45.100 0.132 0.000 0.625 226 G HN 0.856 nan 8.290 nan 0.000 0.527 227 R N 1.339 121.995 120.500 0.261 0.000 2.346 227 R HA 0.544 4.884 4.340 0.000 0.000 0.311 227 R C -2.660 173.719 176.300 0.131 0.000 0.983 227 R CA -2.035 54.184 56.100 0.199 0.000 0.880 227 R CB 1.283 31.642 30.300 0.097 0.000 1.100 227 R HN 0.043 nan 8.270 nan 0.000 0.453 228 P HA -0.044 nan 4.420 nan 0.000 0.267 228 P C 0.221 177.423 177.300 -0.163 0.000 1.205 228 P CA -0.052 62.809 63.100 -0.399 0.000 0.765 228 P CB 1.027 32.525 31.700 -0.337 0.000 0.828 229 V N -0.292 119.538 119.914 -0.141 0.000 3.604 229 V HA 0.373 4.493 4.120 0.000 0.000 0.277 229 V C 0.352 176.446 176.094 -0.000 0.000 1.399 229 V CA 0.532 62.808 62.300 -0.040 0.000 1.034 229 V CB 0.075 31.887 31.823 -0.018 0.000 0.824 229 V HN 0.438 nan 8.190 nan 0.000 0.439 230 E N -0.137 120.069 120.200 0.011 0.000 2.378 230 E HA 0.430 4.780 4.350 0.000 0.000 0.283 230 E C -1.768 174.878 176.600 0.077 0.000 0.979 230 E CA 0.005 56.464 56.400 0.098 0.000 0.795 230 E CB 2.635 32.443 29.700 0.180 0.000 1.221 230 E HN 0.212 nan 8.360 nan 0.000 0.428 231 T N 1.152 115.797 114.554 0.152 0.000 2.900 231 T HA 0.885 5.235 4.350 0.000 0.000 0.295 231 T C -1.591 173.319 174.700 0.349 0.000 1.044 231 T CA 0.020 62.218 62.100 0.164 0.000 0.995 231 T CB 1.240 70.166 68.868 0.096 0.000 1.072 231 T HN 0.578 nan 8.240 nan 0.000 0.473 232 A N 2.847 125.835 122.820 0.279 0.000 2.594 232 A HA 0.685 5.005 4.320 0.000 0.000 0.295 232 A C -1.837 175.913 177.584 0.277 0.000 1.071 232 A CA -0.763 51.451 52.037 0.294 0.000 0.685 232 A CB 1.589 20.676 19.000 0.145 0.000 1.285 232 A HN 0.692 nan 8.150 nan 0.000 0.405 233 D N 1.293 121.881 120.400 0.312 0.000 2.392 233 D HA 0.491 5.131 4.640 0.000 0.000 0.228 233 D C -0.683 175.716 176.300 0.166 0.000 1.074 233 D CA 0.122 54.267 54.000 0.240 0.000 0.838 233 D CB 1.682 42.673 40.800 0.318 0.000 1.067 233 D HN 0.205 nan 8.370 nan 0.000 0.511 234 V N 2.705 122.683 119.914 0.106 0.000 2.398 234 V HA 0.435 4.555 4.120 0.000 0.000 0.286 234 V C 0.130 176.251 176.094 0.045 0.000 1.026 234 V CA -0.760 61.581 62.300 0.069 0.000 0.868 234 V CB 1.916 33.737 31.823 -0.004 0.000 0.982 234 V HN 0.227 nan 8.190 nan 0.000 0.443 235 V N 5.817 125.754 119.914 0.038 0.000 2.444 235 V HA 0.670 4.790 4.120 0.000 0.000 0.294 235 V C -0.284 175.791 176.094 -0.032 0.000 1.022 235 V CA -0.562 61.747 62.300 0.015 0.000 0.850 235 V CB 1.880 33.717 31.823 0.023 0.000 0.992 235 V HN 0.767 nan 8.190 nan 0.000 0.426 236 V N 3.187 123.081 119.914 -0.033 0.000 2.962 236 V HA 0.777 4.897 4.120 0.000 0.000 0.313 236 V C -2.925 173.192 176.094 0.038 0.000 1.099 236 V CA -3.019 59.245 62.300 -0.060 0.000 0.971 236 V CB 2.254 33.978 31.823 -0.166 0.000 1.028 236 V HN 0.632 nan 8.190 nan 0.000 0.430 237 P HA 0.332 nan 4.420 nan 0.000 0.271 237 P C 0.597 177.983 177.300 0.144 0.000 1.233 237 P CA 0.198 63.381 63.100 0.139 0.000 0.764 237 P CB 1.306 33.120 31.700 0.189 0.000 0.825 238 A N 4.119 126.980 122.820 0.069 0.000 2.067 238 A HA -0.166 4.154 4.320 0.000 0.000 0.219 238 A C 1.664 179.252 177.584 0.006 0.000 1.158 238 A CA 1.557 53.620 52.037 0.043 0.000 0.661 238 A CB -0.912 18.098 19.000 0.016 0.000 0.801 238 A HN 0.575 nan 8.150 nan 0.000 0.452 239 D N -0.749 119.633 120.400 -0.030 0.000 2.317 239 D HA -0.109 4.531 4.640 0.000 0.000 0.211 239 D C 1.712 177.972 176.300 -0.067 0.000 0.966 239 D CA 0.873 54.831 54.000 -0.072 0.000 0.876 239 D CB -0.287 40.431 40.800 -0.138 0.000 0.927 239 D HN 0.505 nan 8.370 nan 0.000 0.519 240 R N -1.856 118.613 120.500 -0.051 0.000 2.287 240 R HA 0.201 4.541 4.340 0.000 0.000 0.197 240 R C -0.115 175.903 176.300 -0.471 0.000 0.900 240 R CA 0.054 56.009 56.100 -0.240 0.000 1.052 240 R CB 0.691 30.851 30.300 -0.233 0.000 1.117 240 R HN 0.116 nan 8.270 nan 0.000 0.568 241 Y N -0.167 120.128 120.300 -0.009 0.000 2.536 241 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 241 Y C -0.240 175.651 175.900 -0.014 0.000 1.000 241 Y CA -1.027 57.066 58.100 -0.013 0.000 1.051 241 Y CB 1.821 40.271 38.460 -0.017 0.000 1.259 241 Y HN -0.337 nan 8.280 nan 0.000 0.468 242 R N 0.283 120.874 120.500 0.152 0.000 2.807 242 R HA 0.735 5.075 4.340 0.000 0.000 0.276 242 R C -1.740 174.595 176.300 0.060 0.000 0.979 242 R CA -1.023 55.128 56.100 0.085 0.000 0.928 242 R CB 2.217 32.546 30.300 0.049 0.000 1.191 242 R HN 0.401 nan 8.270 nan 0.000 0.471 243 V N 2.267 122.205 119.914 0.040 0.000 2.364 243 V HA 0.509 4.629 4.120 0.000 0.000 0.272 243 V C -0.137 175.915 176.094 -0.070 0.000 1.036 243 V CA -0.638 61.640 62.300 -0.035 0.000 0.880 243 V CB 1.147 32.990 31.823 0.032 0.000 0.991 243 V HN 0.859 nan 8.190 nan 0.000 0.460 244 A N 5.540 128.229 122.820 -0.219 0.000 2.288 244 A HA 0.832 5.152 4.320 0.000 0.000 0.320 244 A C -1.168 176.199 177.584 -0.362 0.000 1.217 244 A CA -0.382 51.565 52.037 -0.151 0.000 0.840 244 A CB 0.486 19.446 19.000 -0.067 0.000 1.179 244 A HN 0.718 nan 8.150 nan 0.000 0.504 245 Y N 0.105 120.424 120.300 0.030 0.000 2.485 245 Y HA 0.538 5.088 4.550 0.000 0.000 0.345 245 Y C 0.043 175.998 175.900 0.091 0.000 0.998 245 Y CA -0.297 57.826 58.100 0.039 0.000 1.059 245 Y CB 2.175 40.636 38.460 0.003 0.000 1.234 245 Y HN 0.847 nan 8.280 nan 0.000 0.461 246 H N 2.880 122.040 119.070 0.151 0.000 2.727 246 H HA 0.646 5.202 4.556 0.000 0.000 0.330 246 H C -1.783 173.612 175.328 0.113 0.000 0.986 246 H CA -0.486 55.626 56.048 0.107 0.000 1.251 246 H CB 0.591 30.400 29.762 0.078 0.000 1.493 246 H HN 0.591 nan 8.280 nan 0.000 0.515 247 L N 5.946 126.998 121.223 -0.286 0.000 2.342 247 L HA 0.564 4.904 4.340 0.000 0.000 0.271 247 L C -1.939 174.797 176.870 -0.224 0.000 1.008 247 L CA -2.153 52.593 54.840 -0.156 0.000 0.818 247 L CB 1.621 43.629 42.059 -0.085 0.000 1.296 247 L HN 0.606 nan 8.230 nan 0.000 0.427 248 P HA 0.312 nan 4.420 nan 0.000 0.277 248 P C -1.093 176.179 177.300 -0.046 0.000 1.240 248 P CA -0.431 62.646 63.100 -0.038 0.000 0.798 248 P CB 1.167 32.883 31.700 0.027 0.000 0.979 249 V N 0.673 120.567 119.914 -0.033 0.000 2.378 249 V HA 0.669 4.789 4.120 0.000 0.000 0.288 249 V C 0.506 176.593 176.094 -0.011 0.000 1.016 249 V CA -0.322 61.962 62.300 -0.026 0.000 0.840 249 V CB 0.528 32.334 31.823 -0.029 0.000 0.994 249 V HN 0.839 nan 8.190 nan 0.000 0.431 250 K N 0.000 120.394 120.400 -0.009 0.000 2.780 250 K HA 0.000 4.320 4.320 0.000 0.000 0.191 250 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 250 K CB 0.000 32.501 32.500 0.001 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543