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 1axs_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LMKPGASVKI ScKATGYTFS SFWIEWVKQR PGHGLEWIGE DATA SEQUENCE ILGSGGTHYN EKFKGKATFT ADKSSNTAYM QLTSEDSAVY YcARGHSYYF DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SSLXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE YDG 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 V N 2.982 122.816 119.914 -0.133 0.000 2.901 2 V HA 0.306 4.426 4.120 0.000 0.000 0.307 2 V C 0.030 176.087 176.094 -0.061 0.000 1.084 2 V CA 0.352 62.506 62.300 -0.243 0.000 1.184 2 V CB 0.745 31.965 31.823 -1.006 0.000 0.941 2 V HN 0.716 nan 8.190 nan 0.000 0.493 3 Q N 2.304 122.107 119.800 0.005 0.000 2.403 3 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 3 Q C -2.182 173.857 176.000 0.065 0.000 0.991 3 Q CA -0.829 55.004 55.803 0.049 0.000 0.906 3 Q CB 2.392 31.154 28.738 0.041 0.000 1.422 3 Q HN 0.502 nan 8.270 nan 0.000 0.400 4 L N 3.039 124.300 121.223 0.064 0.000 2.372 4 L HA 0.502 4.842 4.340 0.000 0.000 0.273 4 L C -1.002 175.896 176.870 0.046 0.000 0.989 4 L CA -0.085 54.783 54.840 0.048 0.000 0.841 4 L CB 1.692 43.767 42.059 0.027 0.000 1.225 4 L HN 0.557 nan 8.230 nan 0.000 0.414 5 L N 4.085 125.325 121.223 0.028 0.000 2.262 5 L HA 0.447 4.787 4.340 0.000 0.000 0.288 5 L C 0.033 176.924 176.870 0.035 0.000 1.035 5 L CA -0.265 54.593 54.840 0.030 0.000 0.820 5 L CB 1.021 43.090 42.059 0.016 0.000 1.204 5 L HN 0.635 nan 8.230 nan 0.000 0.424 6 E N 2.577 122.810 120.200 0.056 0.000 2.232 6 E HA 0.703 5.053 4.350 0.000 0.000 0.265 6 E C -0.865 175.782 176.600 0.078 0.000 1.001 6 E CA -0.640 55.810 56.400 0.083 0.000 0.870 6 E CB 2.257 32.019 29.700 0.103 0.000 1.175 6 E HN 0.409 nan 8.360 nan 0.000 0.407 7 S N -0.715 115.046 115.700 0.102 0.000 2.707 7 S HA 0.576 5.047 4.470 0.000 0.000 0.270 7 S C -1.618 173.038 174.600 0.093 0.000 1.031 7 S CA -0.105 58.142 58.200 0.078 0.000 0.866 7 S CB 1.204 64.439 63.200 0.057 0.000 1.114 7 S HN 0.988 nan 8.310 nan 0.000 0.465 8 G N 0.620 109.458 108.800 0.064 0.000 2.329 8 G HA2 0.596 4.556 3.960 0.000 0.000 0.308 8 G HA3 0.596 4.556 3.960 0.000 0.000 0.308 8 G C -0.204 174.714 174.900 0.031 0.000 1.587 8 G CA 0.144 45.277 45.100 0.056 0.000 0.978 8 G HN 1.767 nan 8.290 nan 0.000 0.685 9 A N 0.230 123.061 122.820 0.018 0.000 2.624 9 A HA 0.357 4.677 4.320 0.000 0.000 0.231 9 A C 1.286 178.875 177.584 0.008 0.000 1.034 9 A CA 1.632 53.672 52.037 0.006 0.000 0.754 9 A CB 0.109 19.111 19.000 0.004 0.000 0.953 9 A HN 0.751 nan 8.150 nan 0.000 0.509 10 E N 0.949 121.145 120.200 -0.006 0.000 2.132 10 E HA 0.056 4.406 4.350 0.000 0.000 0.193 10 E C 0.247 176.844 176.600 -0.005 0.000 0.951 10 E CA 0.144 56.539 56.400 -0.008 0.000 0.843 10 E CB -0.076 29.599 29.700 -0.042 0.000 0.807 10 E HN 0.598 nan 8.360 nan 0.000 0.467 11 L N 0.921 122.137 121.223 -0.011 0.000 2.322 11 L HA 0.538 4.878 4.340 0.000 0.000 0.279 11 L C -0.765 176.129 176.870 0.039 0.000 1.036 11 L CA -0.447 54.400 54.840 0.012 0.000 0.807 11 L CB 1.431 43.496 42.059 0.011 0.000 1.226 11 L HN -0.033 nan 8.230 nan 0.000 0.433 12 M N 3.491 123.127 119.600 0.060 0.000 2.414 12 M HA 0.417 4.897 4.480 0.000 0.000 0.287 12 M C -1.287 175.054 176.300 0.069 0.000 1.181 12 M CA -0.424 54.908 55.300 0.054 0.000 0.933 12 M CB 1.915 34.535 32.600 0.033 0.000 1.732 12 M HN 0.536 nan 8.290 nan 0.000 0.486 13 K N 3.243 123.679 120.400 0.060 0.000 2.336 13 K HA 0.312 4.632 4.320 0.000 0.000 0.262 13 K C -2.479 174.151 176.600 0.049 0.000 0.992 13 K CA -1.264 55.059 56.287 0.059 0.000 0.927 13 K CB -0.392 32.134 32.500 0.044 0.000 0.956 13 K HN 0.360 nan 8.250 nan 0.000 0.495 14 P HA -0.057 nan 4.420 nan 0.000 0.271 14 P C 0.790 178.105 177.300 0.025 0.000 1.233 14 P CA 0.461 63.585 63.100 0.041 0.000 0.789 14 P CB 0.517 32.241 31.700 0.039 0.000 0.951 15 G N -0.462 108.349 108.800 0.018 0.000 2.458 15 G HA2 -0.292 3.668 3.960 0.000 0.000 0.237 15 G HA3 -0.292 3.668 3.960 0.000 0.000 0.237 15 G C 0.677 175.578 174.900 0.001 0.000 1.113 15 G CA 0.413 45.517 45.100 0.007 0.000 0.655 15 G HN 0.864 nan 8.290 nan 0.000 0.513 16 A N 0.049 122.872 122.820 0.006 0.000 2.256 16 A HA 0.782 5.102 4.320 0.000 0.000 0.276 16 A C 0.951 178.529 177.584 -0.010 0.000 1.259 16 A CA 1.422 53.458 52.037 -0.002 0.000 0.813 16 A CB 0.314 19.316 19.000 0.004 0.000 1.200 16 A HN 2.190 nan 8.150 nan 0.000 0.506 17 S N -2.283 113.405 115.700 -0.020 0.000 2.634 17 S HA 0.706 5.176 4.470 0.000 0.000 0.296 17 S C -0.917 173.661 174.600 -0.037 0.000 1.104 17 S CA -0.286 57.893 58.200 -0.035 0.000 0.920 17 S CB 1.359 64.530 63.200 -0.048 0.000 1.111 17 S HN 1.801 nan 8.310 nan 0.000 0.493 18 V N 1.004 120.884 119.914 -0.056 0.000 3.007 18 V HA 0.837 4.957 4.120 0.000 0.000 0.311 18 V C -1.578 174.468 176.094 -0.079 0.000 1.120 18 V CA -0.848 61.419 62.300 -0.055 0.000 0.980 18 V CB 2.197 33.994 31.823 -0.043 0.000 1.033 18 V HN 1.228 nan 8.190 nan 0.000 0.429 19 K N 5.489 125.858 120.400 -0.051 0.000 2.463 19 K HA 0.692 5.012 4.320 0.000 0.000 0.255 19 K C -1.768 174.849 176.600 0.029 0.000 0.942 19 K CA -0.584 55.682 56.287 -0.035 0.000 0.814 19 K CB 1.715 34.196 32.500 -0.032 0.000 1.122 19 K HN 0.629 nan 8.250 nan 0.000 0.425 20 I N 3.327 123.913 120.570 0.027 0.000 2.377 20 I HA 0.242 4.412 4.170 0.000 0.000 0.293 20 I C -0.201 176.074 176.117 0.264 0.000 0.987 20 I CA -0.746 60.628 61.300 0.123 0.000 1.185 20 I CB 2.079 40.148 38.000 0.115 0.000 1.341 20 I HN 0.734 nan 8.210 nan 0.000 0.455 21 S N 4.039 119.900 115.700 0.269 0.000 2.651 21 S HA 0.580 5.050 4.470 0.000 0.000 0.291 21 S C -0.621 174.069 174.600 0.151 0.000 1.141 21 S CA -0.791 57.506 58.200 0.161 0.000 1.027 21 S CB 1.936 65.231 63.200 0.159 0.000 1.043 21 S HN 0.759 nan 8.310 nan 0.000 0.530 22 c N 2.939 121.551 118.600 0.019 0.000 2.789 22 c HA 0.464 5.034 4.570 0.000 0.000 0.324 22 c C -0.611 173.444 174.090 -0.058 0.000 1.042 22 c CA -0.731 55.605 56.329 0.012 0.000 1.396 22 c CB -0.242 42.246 42.510 -0.037 0.000 1.870 22 c HN 0.894 nan 8.230 nan 0.000 0.470 23 K N 3.860 124.227 120.400 -0.056 0.000 2.310 23 K HA 0.501 4.821 4.320 0.000 0.000 0.290 23 K C 0.570 177.146 176.600 -0.040 0.000 1.077 23 K CA 0.175 56.407 56.287 -0.092 0.000 0.922 23 K CB 1.383 33.840 32.500 -0.072 0.000 1.057 23 K HN 0.885 nan 8.250 nan 0.000 0.479 24 A N 2.983 125.771 122.820 -0.055 0.000 2.313 24 A HA 0.518 4.838 4.320 0.000 0.000 0.261 24 A C -0.063 177.502 177.584 -0.032 0.000 1.090 24 A CA 0.134 52.220 52.037 0.083 0.000 0.807 24 A CB 0.707 19.847 19.000 0.234 0.000 1.055 24 A HN 0.649 nan 8.150 nan 0.000 0.492 25 T N -1.267 113.315 114.554 0.046 0.000 3.168 25 T HA 0.505 4.855 4.350 0.000 0.000 0.373 25 T C 0.293 175.039 174.700 0.076 0.000 1.681 25 T CA 0.590 62.683 62.100 -0.012 0.000 1.135 25 T CB 0.985 69.850 68.868 -0.005 0.000 1.477 25 T HN 2.455 nan 8.240 nan 0.000 0.480 26 G N 1.724 110.530 108.800 0.010 0.000 2.143 26 G HA2 -0.152 3.808 3.960 0.000 0.000 0.248 26 G HA3 -0.152 3.808 3.960 0.000 0.000 0.248 26 G C -0.246 174.721 174.900 0.112 0.000 0.991 26 G CA 1.348 46.472 45.100 0.039 0.000 0.689 26 G HN 1.850 nan 8.290 nan 0.000 0.522 27 Y N -3.425 116.824 120.300 -0.086 0.000 2.774 27 Y HA 0.597 5.147 4.550 0.000 0.000 0.346 27 Y C -0.068 175.869 175.900 0.062 0.000 1.222 27 Y CA -0.939 57.123 58.100 -0.063 0.000 1.088 27 Y CB 0.110 38.428 38.460 -0.238 0.000 1.354 27 Y HN 0.300 nan 8.280 nan 0.000 0.455 28 T N 3.588 118.202 114.554 0.100 0.000 2.825 28 T HA 0.047 4.397 4.350 0.000 0.000 0.270 28 T C 0.653 175.358 174.700 0.008 0.000 0.919 28 T CA 0.110 62.259 62.100 0.083 0.000 1.159 28 T CB -0.461 68.561 68.868 0.257 0.000 0.889 28 T HN 0.617 nan 8.240 nan 0.000 0.565 29 F N 3.698 123.388 119.950 -0.434 0.000 2.154 29 F HA -0.229 4.298 4.527 0.000 0.000 0.301 29 F C 2.492 178.262 175.800 -0.051 0.000 1.087 29 F CA 2.029 59.815 58.000 -0.357 0.000 1.274 29 F CB -0.391 38.425 39.000 -0.307 0.000 1.009 29 F HN 0.590 nan 8.300 nan 0.000 0.485 30 S N -0.745 114.928 115.700 -0.045 0.000 2.402 30 S HA -0.151 4.319 4.470 0.000 0.000 0.229 30 S C 2.022 176.492 174.600 -0.216 0.000 1.021 30 S CA 1.102 59.208 58.200 -0.157 0.000 0.974 30 S CB -1.092 62.090 63.200 -0.029 0.000 0.800 30 S HN 0.485 nan 8.310 nan 0.000 0.484 31 S N -0.318 115.301 115.700 -0.135 0.000 2.558 31 S HA 0.338 4.809 4.470 0.000 0.000 0.217 31 S C -0.022 174.203 174.600 -0.625 0.000 0.975 31 S CA -0.636 57.364 58.200 -0.334 0.000 0.912 31 S CB -0.575 62.466 63.200 -0.265 0.000 0.776 31 S HN 0.416 nan 8.310 nan 0.000 0.526 32 F N 1.052 120.877 119.950 -0.208 0.000 2.436 32 F HA 0.554 5.081 4.527 0.000 0.000 0.340 32 F C -0.005 175.632 175.800 -0.272 0.000 1.113 32 F CA -1.625 56.261 58.000 -0.190 0.000 1.022 32 F CB 0.669 39.661 39.000 -0.014 0.000 1.128 32 F HN 0.107 nan 8.300 nan 0.000 0.466 33 W N 4.345 125.527 121.300 -0.198 0.000 2.158 33 W HA 0.351 5.011 4.660 0.000 0.000 0.339 33 W C -0.327 176.098 176.519 -0.157 0.000 1.294 33 W CA -0.222 56.999 57.345 -0.207 0.000 1.231 33 W CB 0.335 29.652 29.460 -0.238 0.000 1.143 33 W HN 0.080 nan 8.180 nan 0.000 0.571 34 I N 3.807 124.405 120.570 0.047 0.000 2.362 34 I HA 0.158 4.328 4.170 0.000 0.000 0.289 34 I C 0.072 176.063 176.117 -0.210 0.000 0.994 34 I CA -1.008 60.201 61.300 -0.152 0.000 1.158 34 I CB 0.993 38.861 38.000 -0.220 0.000 1.315 34 I HN 0.375 nan 8.210 nan 0.000 0.451 35 E N 4.940 124.967 120.200 -0.290 0.000 2.283 35 E HA 0.379 4.729 4.350 0.000 0.000 0.267 35 E C -1.412 174.878 176.600 -0.515 0.000 1.045 35 E CA -0.344 55.916 56.400 -0.232 0.000 0.884 35 E CB 1.702 31.358 29.700 -0.073 0.000 1.106 35 E HN 0.382 nan 8.360 nan 0.000 0.408 36 W N 0.559 121.660 121.300 -0.332 0.000 2.900 36 W HA 0.409 5.069 4.660 0.000 0.000 0.336 36 W C -0.783 175.660 176.519 -0.125 0.000 1.064 36 W CA -0.757 56.462 57.345 -0.208 0.000 1.237 36 W CB 1.740 31.043 29.460 -0.262 0.000 1.391 36 W HN 0.254 nan 8.180 nan 0.000 0.468 37 V N 2.568 122.664 119.914 0.303 0.000 2.789 37 V HA 0.644 4.764 4.120 0.000 0.000 0.311 37 V C -1.002 175.307 176.094 0.358 0.000 1.073 37 V CA -1.247 61.237 62.300 0.307 0.000 0.921 37 V CB 1.821 33.877 31.823 0.388 0.000 1.009 37 V HN 0.501 nan 8.190 nan 0.000 0.426 38 K N 3.954 124.476 120.400 0.204 0.000 2.130 38 K HA 0.551 4.871 4.320 0.000 0.000 0.268 38 K C -0.783 175.864 176.600 0.078 0.000 0.983 38 K CA -0.594 55.708 56.287 0.024 0.000 0.893 38 K CB 1.527 34.055 32.500 0.046 0.000 1.066 38 K HN 0.928 nan 8.250 nan 0.000 0.450 39 Q N 4.428 124.207 119.800 -0.034 0.000 2.397 39 Q HA 0.234 4.574 4.340 0.000 0.000 0.260 39 Q C -1.326 174.675 176.000 0.003 0.000 1.002 39 Q CA -0.656 55.194 55.803 0.077 0.000 0.716 39 Q CB 1.165 30.040 28.738 0.227 0.000 1.258 39 Q HN 0.520 nan 8.270 nan 0.000 0.477 40 R N 3.893 124.421 120.500 0.047 0.000 2.407 40 R HA 0.279 4.619 4.340 0.000 0.000 0.303 40 R C -1.799 174.599 176.300 0.164 0.000 0.981 40 R CA -1.884 54.242 56.100 0.044 0.000 0.905 40 R CB 1.188 31.423 30.300 -0.107 0.000 1.099 40 R HN 0.493 nan 8.270 nan 0.000 0.459 41 P HA -0.260 nan 4.420 nan 0.000 0.227 41 P C 0.855 178.245 177.300 0.150 0.000 1.141 41 P CA 1.879 65.060 63.100 0.134 0.000 0.964 41 P CB 0.150 31.926 31.700 0.127 0.000 0.784 42 G N -3.310 105.623 108.800 0.221 0.000 3.502 42 G HA2 0.016 3.976 3.960 0.000 0.000 0.267 42 G HA3 0.016 3.976 3.960 0.000 0.000 0.267 42 G C 0.603 175.476 174.900 -0.045 0.000 1.090 42 G CA -0.056 45.088 45.100 0.072 0.000 0.795 42 G HN 0.431 nan 8.290 nan 0.000 0.535 43 H N -0.044 119.064 119.070 0.064 0.000 2.784 43 H HA 0.246 4.802 4.556 0.000 0.000 0.273 43 H C 1.812 177.189 175.328 0.082 0.000 1.112 43 H CA -0.095 55.999 56.048 0.077 0.000 1.162 43 H CB 1.332 31.152 29.762 0.096 0.000 1.586 43 H HN 0.420 nan 8.280 nan 0.000 0.548 44 G N 2.059 110.958 108.800 0.165 0.000 2.574 44 G HA2 -0.325 3.635 3.960 0.000 0.000 0.282 44 G HA3 -0.325 3.635 3.960 0.000 0.000 0.282 44 G C -0.135 174.854 174.900 0.148 0.000 1.257 44 G CA -0.131 45.041 45.100 0.120 0.000 0.956 44 G HN 0.214 nan 8.290 nan 0.000 0.560 45 L N 0.725 122.029 121.223 0.136 0.000 2.312 45 L HA 0.653 4.993 4.340 0.000 0.000 0.281 45 L C 0.455 177.460 176.870 0.224 0.000 1.070 45 L CA -0.271 54.677 54.840 0.180 0.000 0.805 45 L CB 1.550 43.707 42.059 0.162 0.000 1.174 45 L HN 0.705 nan 8.230 nan 0.000 0.434 46 E N 1.695 122.050 120.200 0.258 0.000 2.256 46 E HA 0.192 4.542 4.350 0.000 0.000 0.268 46 E C -1.764 175.024 176.600 0.315 0.000 0.877 46 E CA -0.790 55.789 56.400 0.298 0.000 0.757 46 E CB 1.821 31.710 29.700 0.316 0.000 1.183 46 E HN 0.447 nan 8.360 nan 0.000 0.418 47 W N 7.197 128.584 121.300 0.145 0.000 2.387 47 W HA 0.253 4.913 4.660 0.000 0.000 0.310 47 W C 0.249 176.795 176.519 0.046 0.000 1.181 47 W CA -0.326 57.080 57.345 0.102 0.000 1.333 47 W CB 0.371 29.891 29.460 0.100 0.000 1.286 47 W HN 0.633 nan 8.180 nan 0.000 0.455 48 I N 4.708 124.986 120.570 -0.488 0.000 2.339 48 I HA 0.217 4.387 4.170 0.000 0.000 0.245 48 I C 1.425 177.185 176.117 -0.595 0.000 1.096 48 I CA 1.187 62.104 61.300 -0.638 0.000 1.408 48 I CB -0.830 36.926 38.000 -0.407 0.000 1.092 48 I HN 0.543 nan 8.210 nan 0.000 0.423 49 G N 0.984 109.092 108.800 -1.154 0.000 2.343 49 G HA2 0.260 4.220 3.960 0.000 0.000 0.289 49 G HA3 0.260 4.220 3.960 0.000 0.000 0.289 49 G C -1.741 172.715 174.900 -0.739 0.000 1.295 49 G CA -0.613 43.763 45.100 -1.208 0.000 0.869 49 G HN 0.339 nan 8.290 nan 0.000 0.522 50 E N -1.510 118.533 120.200 -0.261 0.000 2.429 50 E HA 0.774 5.124 4.350 0.000 0.000 0.276 50 E C -1.171 175.490 176.600 0.101 0.000 0.953 50 E CA -1.127 55.243 56.400 -0.050 0.000 0.787 50 E CB 2.541 32.432 29.700 0.319 0.000 1.307 50 E HN 0.692 nan 8.360 nan 0.000 0.458 51 I N 0.782 121.432 120.570 0.134 0.000 2.686 51 I HA 0.423 4.593 4.170 0.000 0.000 0.295 51 I C -0.737 175.230 176.117 -0.250 0.000 1.114 51 I CA -0.991 60.328 61.300 0.032 0.000 1.038 51 I CB 1.793 39.781 38.000 -0.019 0.000 1.238 51 I HN 0.434 nan 8.210 nan 0.000 0.420 52 L N 2.623 123.418 121.223 -0.713 0.000 2.347 52 L HA 0.560 4.900 4.340 0.000 0.000 0.268 52 L C 1.607 178.129 176.870 -0.580 0.000 1.019 52 L CA 0.273 54.455 54.840 -1.096 0.000 0.806 52 L CB 1.658 42.715 42.059 -1.670 0.000 1.339 52 L HN 0.922 nan 8.230 nan 0.000 0.463 53 G N 0.694 109.332 108.800 -0.270 0.000 3.410 53 G HA2 -0.526 3.434 3.960 0.000 0.000 0.391 53 G HA3 -0.526 3.434 3.960 0.000 0.000 0.391 53 G C 1.289 176.114 174.900 -0.124 0.000 2.137 53 G CA 1.735 46.745 45.100 -0.150 0.000 2.420 53 G HN 0.826 nan 8.290 nan 0.000 0.917 54 S N 0.436 116.029 115.700 -0.178 0.000 2.489 54 S HA 0.349 4.819 4.470 0.000 0.000 0.228 54 S C 2.295 176.830 174.600 -0.109 0.000 0.995 54 S CA 1.397 59.522 58.200 -0.124 0.000 0.934 54 S CB -0.116 63.008 63.200 -0.126 0.000 0.771 54 S HN 2.501 nan 8.310 nan 0.000 0.522 55 G N 0.621 109.329 108.800 -0.152 0.000 2.162 55 G HA2 -0.138 3.822 3.960 0.000 0.000 0.260 55 G HA3 -0.138 3.822 3.960 0.000 0.000 0.260 55 G C 0.427 175.278 174.900 -0.081 0.000 0.976 55 G CA -0.011 45.038 45.100 -0.085 0.000 0.655 55 G HN 1.152 nan 8.290 nan 0.000 0.533 56 G N 0.098 108.800 108.800 -0.164 0.000 2.441 56 G HA2 0.615 4.575 3.960 0.000 0.000 0.243 56 G HA3 0.615 4.575 3.960 0.000 0.000 0.243 56 G C 0.382 175.259 174.900 -0.038 0.000 1.281 56 G CA 1.207 46.250 45.100 -0.094 0.000 0.854 56 G HN 1.521 nan 8.290 nan 0.000 0.560 57 T N -1.053 113.522 114.554 0.036 0.000 2.906 57 T HA 0.613 4.963 4.350 0.000 0.000 0.295 57 T C -0.983 173.686 174.700 -0.051 0.000 1.061 57 T CA -1.000 61.153 62.100 0.087 0.000 1.000 57 T CB 2.224 71.122 68.868 0.050 0.000 1.103 57 T HN 0.513 nan 8.240 nan 0.000 0.486 58 H N 1.304 120.486 119.070 0.186 0.000 3.013 58 H HA 0.336 4.892 4.556 0.000 0.000 0.326 58 H C -1.461 173.908 175.328 0.070 0.000 0.973 58 H CA -0.436 55.736 56.048 0.206 0.000 1.369 58 H CB 0.812 30.727 29.762 0.255 0.000 1.598 58 H HN 0.630 nan 8.280 nan 0.000 0.518 59 Y N 1.551 122.039 120.300 0.313 0.000 2.342 59 Y HA 0.067 4.617 4.550 0.000 0.000 0.334 59 Y C 1.060 177.091 175.900 0.218 0.000 1.067 59 Y CA -0.716 57.488 58.100 0.174 0.000 1.128 59 Y CB 1.017 39.521 38.460 0.073 0.000 1.200 59 Y HN 0.535 nan 8.280 nan 0.000 0.464 60 N N 2.932 121.835 118.700 0.338 0.000 2.475 60 N HA -0.048 4.692 4.740 0.000 0.000 0.267 60 N C 0.829 176.573 175.510 0.391 0.000 1.169 60 N CA 0.242 53.563 53.050 0.452 0.000 0.947 60 N CB 0.766 39.566 38.487 0.520 0.000 1.061 60 N HN 0.630 nan 8.380 nan 0.000 0.466 61 E N 3.378 123.753 120.200 0.292 0.000 2.147 61 E HA -0.236 4.114 4.350 0.000 0.000 0.199 61 E C 0.937 177.604 176.600 0.112 0.000 1.005 61 E CA 1.250 57.758 56.400 0.179 0.000 0.810 61 E CB 0.016 29.796 29.700 0.133 0.000 0.736 61 E HN 0.671 nan 8.360 nan 0.000 0.460 62 K N -0.337 120.131 120.400 0.115 0.000 2.281 62 K HA -0.122 4.198 4.320 0.000 0.000 0.203 62 K C 1.596 177.952 176.600 -0.406 0.000 1.046 62 K CA 0.826 57.035 56.287 -0.129 0.000 0.938 62 K CB -0.209 32.194 32.500 -0.162 0.000 0.737 62 K HN 0.232 nan 8.250 nan 0.000 0.458 63 F N 0.650 120.638 119.950 0.063 0.000 2.682 63 F HA 0.210 4.737 4.527 0.000 0.000 0.308 63 F C 0.600 176.349 175.800 -0.085 0.000 1.093 63 F CA -0.655 57.355 58.000 0.017 0.000 1.244 63 F CB 0.318 39.357 39.000 0.065 0.000 1.052 63 F HN -0.278 nan 8.300 nan 0.000 0.573 64 K N 0.711 121.124 120.400 0.021 0.000 2.466 64 K HA 0.237 4.557 4.320 0.000 0.000 0.278 64 K C 1.271 177.751 176.600 -0.200 0.000 1.048 64 K CA 1.342 57.525 56.287 -0.173 0.000 1.088 64 K CB -0.062 32.381 32.500 -0.095 0.000 0.884 64 K HN 0.425 nan 8.250 nan 0.000 0.478 65 G N 3.378 111.988 108.800 -0.316 0.000 2.454 65 G HA2 -0.385 3.575 3.960 0.000 0.000 0.225 65 G HA3 -0.385 3.575 3.960 0.000 0.000 0.225 65 G C 1.027 175.823 174.900 -0.173 0.000 1.138 65 G CA 0.549 45.515 45.100 -0.224 0.000 0.667 65 G HN 0.610 nan 8.290 nan 0.000 0.512 66 K N 1.845 122.176 120.400 -0.116 0.000 2.025 66 K HA 0.495 4.815 4.320 0.000 0.000 0.207 66 K C 1.262 177.822 176.600 -0.066 0.000 1.049 66 K CA 2.115 58.371 56.287 -0.052 0.000 0.933 66 K CB -0.441 32.070 32.500 0.020 0.000 0.714 66 K HN 1.338 nan 8.250 nan 0.000 0.438 67 A N -0.000 122.766 122.820 -0.090 0.000 2.342 67 A HA 0.543 4.863 4.320 0.000 0.000 0.323 67 A C -0.866 176.489 177.584 -0.382 0.000 1.125 67 A CA -0.276 51.642 52.037 -0.198 0.000 0.785 67 A CB 1.220 20.137 19.000 -0.139 0.000 1.221 67 A HN 0.291 nan 8.150 nan 0.000 0.463 68 T N 1.349 115.683 114.554 -0.368 0.000 2.881 68 T HA 0.668 5.018 4.350 0.000 0.000 0.291 68 T C -1.033 173.532 174.700 -0.224 0.000 0.990 68 T CA -0.451 61.457 62.100 -0.320 0.000 0.976 68 T CB -0.089 68.654 68.868 -0.208 0.000 0.970 68 T HN 0.333 nan 8.240 nan 0.000 0.438 69 F N 2.884 122.909 119.950 0.125 0.000 2.377 69 F HA 0.771 5.298 4.527 0.000 0.000 0.328 69 F C 1.292 177.138 175.800 0.077 0.000 1.094 69 F CA -0.576 57.418 58.000 -0.011 0.000 1.093 69 F CB 1.553 40.519 39.000 -0.058 0.000 1.214 69 F HN 0.841 nan 8.300 nan 0.000 0.518 70 T N -1.262 113.492 114.554 0.333 0.000 2.792 70 T HA 0.905 5.255 4.350 0.000 0.000 0.303 70 T C -1.286 173.638 174.700 0.373 0.000 1.310 70 T CA -0.885 61.386 62.100 0.286 0.000 1.007 70 T CB 1.681 70.679 68.868 0.217 0.000 1.335 70 T HN 1.107 nan 8.240 nan 0.000 0.504 71 A N 0.450 123.476 122.820 0.344 0.000 2.574 71 A HA 0.716 5.036 4.320 0.000 0.000 0.297 71 A C -1.892 175.898 177.584 0.344 0.000 1.062 71 A CA -0.695 51.578 52.037 0.394 0.000 0.686 71 A CB 1.954 21.179 19.000 0.374 0.000 1.285 71 A HN 0.864 nan 8.150 nan 0.000 0.403 72 D N 1.049 121.627 120.400 0.298 0.000 2.464 72 D HA 0.381 5.021 4.640 0.000 0.000 0.243 72 D C 0.752 177.068 176.300 0.027 0.000 1.104 72 D CA -0.273 53.829 54.000 0.170 0.000 0.883 72 D CB 1.080 41.997 40.800 0.194 0.000 1.050 72 D HN 0.438 nan 8.370 nan 0.000 0.524 73 K N 0.635 121.111 120.400 0.127 0.000 2.103 73 K HA -0.156 4.164 4.320 0.000 0.000 0.207 73 K C 1.885 178.464 176.600 -0.035 0.000 1.048 73 K CA 1.645 58.003 56.287 0.118 0.000 0.930 73 K CB 0.180 32.765 32.500 0.142 0.000 0.716 73 K HN 0.435 nan 8.250 nan 0.000 0.444 74 S N -0.437 115.245 115.700 -0.029 0.000 2.428 74 S HA -0.105 4.365 4.470 0.000 0.000 0.230 74 S C 1.785 176.326 174.600 -0.098 0.000 1.014 74 S CA 1.231 59.402 58.200 -0.048 0.000 0.957 74 S CB -0.039 63.150 63.200 -0.019 0.000 0.784 74 S HN 0.274 nan 8.310 nan 0.000 0.499 75 S N 0.708 116.325 115.700 -0.138 0.000 2.559 75 S HA 0.283 4.753 4.470 0.000 0.000 0.226 75 S C 0.284 174.671 174.600 -0.355 0.000 1.000 75 S CA -0.349 57.748 58.200 -0.171 0.000 0.948 75 S CB -0.958 62.193 63.200 -0.081 0.000 0.870 75 S HN 0.554 nan 8.310 nan 0.000 0.497 76 N N 1.215 119.553 118.700 -0.603 0.000 2.705 76 N HA -0.116 4.624 4.740 0.000 0.000 0.255 76 N C -1.267 173.464 175.510 -1.298 0.000 1.008 76 N CA 0.965 53.216 53.050 -1.331 0.000 0.742 76 N CB -1.099 36.930 38.487 -0.762 0.000 0.906 76 N HN 0.467 nan 8.380 nan 0.000 0.541 77 T N 0.183 114.168 114.554 -0.949 0.000 2.879 77 T HA 0.599 4.949 4.350 0.000 0.000 0.290 77 T C -0.151 174.330 174.700 -0.364 0.000 0.993 77 T CA -0.458 61.322 62.100 -0.535 0.000 0.975 77 T CB 1.934 70.555 68.868 -0.411 0.000 0.981 77 T HN 0.331 nan 8.240 nan 0.000 0.439 78 A N 3.006 125.747 122.820 -0.131 0.000 2.295 78 A HA 0.875 5.195 4.320 0.000 0.000 0.318 78 A C -1.436 176.049 177.584 -0.166 0.000 1.134 78 A CA -0.530 51.566 52.037 0.098 0.000 0.827 78 A CB 0.542 19.770 19.000 0.380 0.000 1.136 78 A HN 0.801 nan 8.150 nan 0.000 0.493 79 Y N -0.180 120.323 120.300 0.338 0.000 2.512 79 Y HA 0.653 5.203 4.550 0.000 0.000 0.348 79 Y C -0.058 175.758 175.900 -0.139 0.000 0.990 79 Y CA -0.695 57.487 58.100 0.137 0.000 1.033 79 Y CB 2.263 40.765 38.460 0.069 0.000 1.259 79 Y HN 0.610 nan 8.280 nan 0.000 0.461 80 M N 2.882 122.311 119.600 -0.286 0.000 2.263 80 M HA 0.338 4.818 4.480 0.000 0.000 0.295 80 M C -1.630 174.491 176.300 -0.298 0.000 1.028 80 M CA -0.673 54.302 55.300 -0.543 0.000 0.921 80 M CB 2.058 33.835 32.600 -1.372 0.000 1.601 80 M HN 0.899 nan 8.290 nan 0.000 0.440 81 Q N 4.875 124.543 119.800 -0.221 0.000 2.341 81 Q HA 0.633 4.973 4.340 0.000 0.000 0.268 81 Q C -1.728 174.157 176.000 -0.190 0.000 1.013 81 Q CA -0.511 55.188 55.803 -0.173 0.000 0.798 81 Q CB 1.555 30.222 28.738 -0.120 0.000 1.253 81 Q HN 0.815 nan 8.270 nan 0.000 0.457 82 L N 2.232 123.342 121.223 -0.188 0.000 2.926 82 L HA 0.614 4.954 4.340 0.000 0.000 0.183 82 L C 0.268 177.083 176.870 -0.092 0.000 1.766 82 L CA -0.162 54.590 54.840 -0.147 0.000 2.062 82 L CB 0.103 42.053 42.059 -0.182 0.000 2.755 82 L HN 1.111 nan 8.230 nan 0.000 0.584 83 T N -3.563 111.019 114.554 0.046 0.000 0.541 83 T HA -0.242 4.108 4.350 0.000 0.000 0.774 83 T C 0.663 175.403 174.700 0.067 0.000 0.992 83 T CA 0.279 62.407 62.100 0.048 0.000 4.077 83 T CB -1.523 67.365 68.868 0.033 0.000 2.303 83 T HN 0.847 nan 8.240 nan 0.000 0.398 84 S N 0.211 115.951 115.700 0.067 0.000 2.399 84 S HA -0.123 4.347 4.470 0.000 0.000 0.231 84 S C 1.574 176.219 174.600 0.076 0.000 1.022 84 S CA 1.701 59.950 58.200 0.081 0.000 0.983 84 S CB -0.681 62.566 63.200 0.078 0.000 0.803 84 S HN 0.880 nan 8.310 nan 0.000 0.480 85 E N 1.544 121.779 120.200 0.058 0.000 2.265 85 E HA -0.095 4.255 4.350 0.000 0.000 0.196 85 E C 1.076 177.720 176.600 0.075 0.000 0.996 85 E CA 1.223 57.648 56.400 0.041 0.000 0.832 85 E CB -0.152 29.561 29.700 0.022 0.000 0.756 85 E HN 0.600 nan 8.360 nan 0.000 0.491 86 D N -0.356 120.114 120.400 0.117 0.000 2.349 86 D HA 0.018 4.659 4.640 0.000 0.000 0.215 86 D C 0.019 176.466 176.300 0.244 0.000 1.016 86 D CA 0.269 54.396 54.000 0.211 0.000 0.870 86 D CB 0.168 41.075 40.800 0.180 0.000 0.917 86 D HN -0.088 nan 8.370 nan 0.000 0.524 87 S N 0.468 116.257 115.700 0.149 0.000 2.498 87 S HA 0.473 4.943 4.470 0.000 0.000 0.281 87 S C 0.206 174.842 174.600 0.060 0.000 1.265 87 S CA -0.218 58.059 58.200 0.129 0.000 1.071 87 S CB 0.675 63.940 63.200 0.109 0.000 0.894 87 S HN 0.375 nan 8.310 nan 0.000 0.491 88 A N 3.492 126.320 122.820 0.013 0.000 2.415 88 A HA 0.570 4.890 4.320 0.000 0.000 0.294 88 A C -1.387 176.030 177.584 -0.279 0.000 1.019 88 A CA -0.669 51.259 52.037 -0.182 0.000 0.603 88 A CB 0.494 19.279 19.000 -0.358 0.000 1.382 88 A HN 0.518 nan 8.150 nan 0.000 0.483 89 V N 0.613 120.331 119.914 -0.328 0.000 2.539 89 V HA 0.560 4.680 4.120 0.000 0.000 0.292 89 V C -1.152 174.619 176.094 -0.539 0.000 1.045 89 V CA -0.032 62.080 62.300 -0.313 0.000 0.945 89 V CB 1.071 32.739 31.823 -0.258 0.000 0.993 89 V HN 0.675 nan 8.190 nan 0.000 0.464 90 Y N 3.647 123.824 120.300 -0.205 0.000 2.393 90 Y HA 0.652 5.202 4.550 0.000 0.000 0.341 90 Y C -0.504 175.292 175.900 -0.173 0.000 0.988 90 Y CA -0.629 57.440 58.100 -0.052 0.000 1.078 90 Y CB 1.665 40.201 38.460 0.126 0.000 1.203 90 Y HN 0.522 nan 8.280 nan 0.000 0.453 91 Y N 1.303 121.823 120.300 0.367 0.000 2.509 91 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 91 Y C -0.043 175.857 175.900 -0.000 0.000 1.038 91 Y CA -1.354 56.888 58.100 0.237 0.000 1.089 91 Y CB 1.584 40.264 38.460 0.366 0.000 1.241 91 Y HN 0.711 nan 8.280 nan 0.000 0.468 92 c N 0.479 118.968 118.600 -0.185 0.000 2.561 92 c HA 1.032 5.602 4.570 0.000 0.000 0.319 92 c C -0.415 173.374 174.090 -0.502 0.000 1.198 92 c CA -0.841 54.957 56.329 -0.886 0.000 1.665 92 c CB 0.479 42.080 42.510 -1.516 0.000 2.258 92 c HN 1.072 nan 8.230 nan 0.000 0.493 93 A N 2.801 125.254 122.820 -0.612 0.000 2.520 93 A HA 0.807 5.127 4.320 0.000 0.000 0.298 93 A C -0.742 176.594 177.584 -0.412 0.000 1.051 93 A CA -0.580 51.113 52.037 -0.573 0.000 0.690 93 A CB 1.156 19.459 19.000 -1.161 0.000 1.281 93 A HN 1.040 nan 8.150 nan 0.000 0.402 94 R N 1.254 121.583 120.500 -0.285 0.000 2.298 94 R HA 0.456 4.796 4.340 0.000 0.000 0.310 94 R C 0.713 176.971 176.300 -0.070 0.000 1.068 94 R CA 0.799 56.781 56.100 -0.198 0.000 0.957 94 R CB 0.861 30.932 30.300 -0.380 0.000 1.003 94 R HN 0.926 nan 8.270 nan 0.000 0.454 95 G N 2.454 111.299 108.800 0.074 0.000 3.271 95 G HA2 0.067 4.027 3.960 0.000 0.000 0.174 95 G HA3 0.067 4.027 3.960 0.000 0.000 0.174 95 G C -0.374 174.824 174.900 0.496 0.000 1.385 95 G CA -0.282 44.970 45.100 0.254 0.000 0.979 95 G HN 0.787 nan 8.290 nan 0.000 0.610 96 H N -0.604 118.559 119.070 0.154 0.000 2.505 96 H HA 0.638 5.194 4.556 0.000 0.000 0.358 96 H C -0.608 174.771 175.328 0.085 0.000 1.304 96 H CA 0.181 56.292 56.048 0.104 0.000 1.393 96 H CB 1.171 30.614 29.762 -0.531 0.000 1.591 96 H HN 0.519 nan 8.280 nan 0.000 0.595 97 S N -0.087 115.422 115.700 -0.318 0.000 2.599 97 S HA 0.273 4.743 4.470 0.000 0.000 0.287 97 S C -0.963 173.270 174.600 -0.612 0.000 1.105 97 S CA -0.799 56.839 58.200 -0.936 0.000 0.899 97 S CB 0.869 62.869 63.200 -2.000 0.000 1.100 97 S HN 0.514 nan 8.310 nan 0.000 0.482 98 Y N 2.809 122.868 120.300 -0.403 0.000 2.581 98 Y HA 0.217 4.767 4.550 0.000 0.000 0.346 98 Y C 0.421 176.343 175.900 0.036 0.000 1.147 98 Y CA -0.002 58.054 58.100 -0.073 0.000 1.353 98 Y CB -0.769 37.704 38.460 0.021 0.000 1.187 98 Y HN 0.743 nan 8.280 nan 0.000 0.505 99 Y N -5.349 115.052 120.300 0.167 0.000 2.978 99 Y HA 0.333 4.883 4.550 0.000 0.000 0.304 99 Y C -0.815 175.264 175.900 0.300 0.000 0.957 99 Y CA -1.693 56.517 58.100 0.184 0.000 1.204 99 Y CB -0.593 37.943 38.460 0.126 0.000 1.428 99 Y HN -0.072 nan 8.280 nan 0.000 0.584 100 F N 1.169 121.209 119.950 0.150 0.000 3.811 100 F HA 0.585 5.112 4.527 0.000 0.000 0.331 100 F C -1.685 174.345 175.800 0.383 0.000 1.135 100 F CA -0.858 57.327 58.000 0.309 0.000 0.872 100 F CB 0.685 39.968 39.000 0.472 0.000 1.682 100 F HN -0.117 nan 8.300 nan 0.000 0.518 101 D N 0.235 120.490 120.400 -0.242 0.000 2.433 101 D HA 0.317 4.957 4.640 0.000 0.000 0.236 101 D C -1.846 174.344 176.300 -0.183 0.000 1.026 101 D CA -0.118 53.813 54.000 -0.115 0.000 0.884 101 D CB 2.299 43.005 40.800 -0.156 0.000 1.384 101 D HN 0.220 nan 8.370 nan 0.000 0.477 102 Y N -0.203 119.983 120.300 -0.190 0.000 2.377 102 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 102 Y C -0.427 175.421 175.900 -0.088 0.000 1.011 102 Y CA -0.797 57.261 58.100 -0.070 0.000 1.093 102 Y CB 1.326 39.688 38.460 -0.163 0.000 1.201 102 Y HN 0.294 nan 8.280 nan 0.000 0.455 103 W N 0.921 122.222 121.300 0.002 0.000 2.639 103 W HA 0.694 5.355 4.660 0.000 0.000 0.347 103 W C 0.499 177.036 176.519 0.030 0.000 1.067 103 W CA -1.058 56.279 57.345 -0.014 0.000 1.218 103 W CB 1.195 30.608 29.460 -0.078 0.000 1.393 103 W HN 0.698 nan 8.180 nan 0.000 0.557 104 G N 0.576 109.549 108.800 0.288 0.000 2.588 104 G HA2 0.305 4.265 3.960 0.000 0.000 0.278 104 G HA3 0.305 4.265 3.960 0.000 0.000 0.278 104 G C 0.040 175.132 174.900 0.319 0.000 1.307 104 G CA -0.396 44.832 45.100 0.213 0.000 1.016 104 G HN 0.512 nan 8.290 nan 0.000 0.503 105 Q N -0.971 118.968 119.800 0.231 0.000 2.408 105 Q HA 0.428 4.768 4.340 0.000 0.000 0.205 105 Q C 1.006 177.153 176.000 0.244 0.000 0.919 105 Q CA 0.319 56.260 55.803 0.231 0.000 0.932 105 Q CB 0.207 29.019 28.738 0.124 0.000 1.058 105 Q HN 1.380 nan 8.270 nan 0.000 0.517 106 G N -0.616 108.254 108.800 0.116 0.000 2.663 106 G HA2 0.004 3.964 3.960 0.000 0.000 0.686 106 G HA3 0.004 3.964 3.960 0.000 0.000 0.686 106 G C -0.751 174.071 174.900 -0.129 0.000 1.246 106 G CA -0.504 44.398 45.100 -0.330 0.000 0.795 106 G HN 0.060 nan 8.290 nan 0.000 0.627 107 T N 0.698 115.179 114.554 -0.120 0.000 3.031 107 T HA 0.627 4.977 4.350 0.000 0.000 0.305 107 T C 0.317 175.041 174.700 0.040 0.000 0.985 107 T CA 0.339 62.444 62.100 0.009 0.000 1.008 107 T CB 1.356 70.281 68.868 0.095 0.000 1.005 107 T HN 1.739 nan 8.240 nan 0.000 0.444 108 S N 3.065 118.772 115.700 0.011 0.000 2.548 108 S HA 0.538 5.008 4.470 0.000 0.000 0.277 108 S C -0.221 174.424 174.600 0.074 0.000 1.315 108 S CA -0.357 57.855 58.200 0.021 0.000 1.050 108 S CB 0.362 63.549 63.200 -0.022 0.000 0.918 108 S HN 0.469 nan 8.310 nan 0.000 0.497 109 V N 5.051 125.043 119.914 0.130 0.000 2.409 109 V HA 0.420 4.541 4.120 0.000 0.000 0.290 109 V C -0.208 175.948 176.094 0.103 0.000 1.017 109 V CA -0.600 61.784 62.300 0.140 0.000 0.841 109 V CB 1.762 33.736 31.823 0.252 0.000 1.003 109 V HN 1.066 nan 8.190 nan 0.000 0.426 110 T N 4.271 118.854 114.554 0.049 0.000 2.794 110 T HA 0.582 4.932 4.350 0.000 0.000 0.280 110 T C -0.305 174.445 174.700 0.083 0.000 0.987 110 T CA -0.505 61.622 62.100 0.046 0.000 0.993 110 T CB 1.839 70.669 68.868 -0.063 0.000 0.939 110 T HN 0.273 nan 8.240 nan 0.000 0.449 111 V N 3.691 123.678 119.914 0.122 0.000 2.289 111 V HA 0.564 4.685 4.120 0.000 0.000 0.272 111 V C 0.103 176.290 176.094 0.155 0.000 1.026 111 V CA -0.582 61.791 62.300 0.122 0.000 0.807 111 V CB 0.271 32.155 31.823 0.101 0.000 1.044 111 V HN 1.082 nan 8.190 nan 0.000 0.443 112 S N 2.299 118.117 115.700 0.197 0.000 2.697 112 S HA 0.539 5.009 4.470 0.000 0.000 0.289 112 S C 0.601 175.292 174.600 0.150 0.000 1.149 112 S CA -0.272 58.050 58.200 0.204 0.000 0.850 112 S CB 2.206 65.617 63.200 0.353 0.000 1.151 112 S HN 0.225 nan 8.310 nan 0.000 0.491 113 S N 0.262 116.017 115.700 0.092 0.000 2.478 113 S HA 0.395 4.866 4.470 0.000 0.000 0.222 113 S C 1.076 175.709 174.600 0.054 0.000 1.008 113 S CA 0.351 58.586 58.200 0.060 0.000 0.928 113 S CB -0.495 62.721 63.200 0.027 0.000 0.781 113 S HN 1.021 nan 8.310 nan 0.000 0.518 114 A N 1.551 124.387 122.820 0.027 0.000 2.386 114 A HA 0.565 4.885 4.320 0.000 0.000 0.248 114 A C 0.489 178.149 177.584 0.127 0.000 1.082 114 A CA -0.220 51.799 52.037 -0.030 0.000 0.789 114 A CB 0.290 19.108 19.000 -0.303 0.000 1.025 114 A HN 0.310 nan 8.150 nan 0.000 0.490 115 S N -0.581 115.190 115.700 0.119 0.000 2.745 115 S HA 0.604 5.074 4.470 0.000 0.000 0.292 115 S C 0.650 175.444 174.600 0.324 0.000 1.133 115 S CA -0.053 58.267 58.200 0.200 0.000 0.998 115 S CB 1.087 64.359 63.200 0.120 0.000 1.087 115 S HN 1.065 nan 8.310 nan 0.000 0.551 116 T N 0.520 115.250 114.554 0.293 0.000 2.855 116 T HA 0.347 4.697 4.350 0.000 0.000 0.314 116 T C -0.512 174.369 174.700 0.301 0.000 1.077 116 T CA -0.251 62.050 62.100 0.336 0.000 1.095 116 T CB 0.051 69.043 68.868 0.206 0.000 0.987 116 T HN 0.320 nan 8.240 nan 0.000 0.546 117 K N 0.828 121.449 120.400 0.367 0.000 2.565 117 K HA 0.422 4.742 4.320 0.000 0.000 0.251 117 K C 0.028 176.799 176.600 0.286 0.000 0.956 117 K CA -0.458 55.990 56.287 0.267 0.000 0.809 117 K CB 2.045 34.678 32.500 0.221 0.000 1.267 117 K HN 1.023 nan 8.250 nan 0.000 0.438 118 G N 3.649 112.581 108.800 0.219 0.000 2.483 118 G HA2 0.334 4.294 3.960 0.000 0.000 0.248 118 G HA3 0.334 4.294 3.960 0.000 0.000 0.248 118 G C -2.336 172.606 174.900 0.071 0.000 1.248 118 G CA -0.723 44.490 45.100 0.189 0.000 0.838 118 G HN 0.234 nan 8.290 nan 0.000 0.566 119 P HA 0.227 nan 4.420 nan 0.000 0.278 119 P C -0.530 176.715 177.300 -0.091 0.000 1.238 119 P CA -0.373 62.706 63.100 -0.035 0.000 0.794 119 P CB 1.450 33.031 31.700 -0.198 0.000 0.955 120 S N 1.384 117.001 115.700 -0.139 0.000 2.429 120 S HA 0.337 4.807 4.470 0.000 0.000 0.302 120 S C 0.023 174.236 174.600 -0.644 0.000 1.115 120 S CA -0.721 57.270 58.200 -0.349 0.000 1.095 120 S CB 0.982 64.002 63.200 -0.300 0.000 0.987 120 S HN 0.453 nan 8.310 nan 0.000 0.474 121 V N 5.092 124.647 119.914 -0.599 0.000 2.435 121 V HA 0.753 4.873 4.120 0.000 0.000 0.290 121 V C -1.570 174.171 176.094 -0.589 0.000 1.030 121 V CA -0.544 61.450 62.300 -0.511 0.000 0.881 121 V CB 0.508 32.187 31.823 -0.239 0.000 0.983 121 V HN 0.677 nan 8.190 nan 0.000 0.445 122 F N 6.509 126.488 119.950 0.048 0.000 2.579 122 F HA 0.771 5.298 4.527 0.000 0.000 0.324 122 F C -2.254 173.588 175.800 0.070 0.000 1.058 122 F CA -2.768 55.264 58.000 0.053 0.000 0.944 122 F CB 1.801 40.833 39.000 0.053 0.000 1.245 122 F HN 0.364 nan 8.300 nan 0.000 0.477 123 P HA 0.291 nan 4.420 nan 0.000 0.284 123 P C -0.747 176.669 177.300 0.194 0.000 1.253 123 P CA -0.234 62.990 63.100 0.207 0.000 0.800 123 P CB 1.402 33.206 31.700 0.172 0.000 0.961 124 L N 1.998 123.338 121.223 0.194 0.000 2.657 124 L HA 0.334 4.674 4.340 0.000 0.000 0.239 124 L C 0.815 177.759 176.870 0.122 0.000 1.215 124 L CA -0.872 54.061 54.840 0.155 0.000 1.161 124 L CB -0.052 42.109 42.059 0.171 0.000 1.436 124 L HN 0.419 nan 8.230 nan 0.000 0.414 125 A N 3.441 126.325 122.820 0.108 0.000 2.572 125 A HA 0.118 4.438 4.320 0.000 0.000 0.256 125 A C -1.895 175.726 177.584 0.063 0.000 1.041 125 A CA -0.589 51.501 52.037 0.087 0.000 0.790 125 A CB -0.761 18.284 19.000 0.074 0.000 0.947 125 A HN 0.339 nan 8.150 nan 0.000 0.518 126 P HA 0.098 nan 4.420 nan 0.000 0.265 126 P C -0.089 177.228 177.300 0.029 0.000 1.222 126 P CA 0.065 63.182 63.100 0.028 0.000 0.767 126 P CB 0.317 32.026 31.700 0.015 0.000 0.801 127 S N 1.892 117.605 115.700 0.022 0.000 2.564 127 S HA 0.125 4.595 4.470 0.000 0.000 0.278 127 S C 0.506 175.115 174.600 0.016 0.000 1.333 127 S CA -0.721 57.491 58.200 0.020 0.000 1.048 127 S CB -0.232 62.977 63.200 0.016 0.000 0.900 127 S HN 0.392 nan 8.310 nan 0.000 0.505 128 S N 1.564 117.274 115.700 0.018 0.000 3.399 128 S HA 0.034 4.504 4.470 0.000 0.000 0.267 128 S C 0.076 174.682 174.600 0.011 0.000 1.088 128 S CA -0.334 57.876 58.200 0.016 0.000 1.306 128 S CB -0.775 62.435 63.200 0.016 0.000 1.601 128 S HN 0.591 nan 8.310 nan 0.000 0.558 129 K N 1.946 122.351 120.400 0.008 0.000 2.079 129 K HA 0.173 4.493 4.320 0.000 0.000 0.255 129 K C 0.631 177.234 176.600 0.005 0.000 1.114 129 K CA 0.043 56.333 56.287 0.005 0.000 1.056 129 K CB -0.390 32.110 32.500 0.001 0.000 1.176 129 K HN 0.329 nan 8.250 nan 0.000 0.353 130 S N 0.502 116.205 115.700 0.005 0.000 2.666 130 S HA -0.012 4.458 4.470 0.000 0.000 0.239 130 S C 0.227 174.829 174.600 0.004 0.000 1.031 130 S CA -0.236 57.968 58.200 0.005 0.000 1.015 130 S CB 0.527 63.731 63.200 0.007 0.000 0.981 130 S HN 0.599 nan 8.310 nan 0.000 0.547 131 T N 3.190 117.746 114.554 0.003 0.000 3.859 131 T HA 0.149 4.499 4.350 0.000 0.000 0.251 131 T C -0.169 174.532 174.700 0.002 0.000 1.079 131 T CA 0.153 62.254 62.100 0.003 0.000 1.151 131 T CB -1.246 67.623 68.868 0.003 0.000 1.173 131 T HN 0.263 nan 8.240 nan 0.000 0.885 132 S N 2.279 117.980 115.700 0.002 0.000 3.267 132 S HA -0.063 4.407 4.470 0.000 0.000 0.389 132 S C 0.935 175.536 174.600 0.001 0.000 0.863 132 S CA 0.304 58.505 58.200 0.001 0.000 1.354 132 S CB -1.497 61.703 63.200 0.001 0.000 1.008 132 S HN 1.220 nan 8.310 nan 0.000 0.602 133 G N 0.616 109.416 108.800 0.001 0.000 3.454 133 G HA2 0.723 4.683 3.960 0.000 0.000 0.162 133 G HA3 0.723 4.683 3.960 0.000 0.000 0.162 133 G C 0.349 175.249 174.900 -0.001 0.000 1.223 133 G CA 0.489 45.589 45.100 -0.000 0.000 1.394 133 G HN 1.500 nan 8.290 nan 0.000 0.709 134 G N -1.431 107.368 108.800 -0.001 0.000 4.062 134 G HA2 0.406 4.366 3.960 0.000 0.000 0.171 134 G HA3 0.406 4.366 3.960 0.000 0.000 0.171 134 G C 0.344 175.242 174.900 -0.003 0.000 0.858 134 G CA 1.520 46.619 45.100 -0.002 0.000 0.924 134 G HN 1.556 nan 8.290 nan 0.000 0.359 135 T N -0.899 113.651 114.554 -0.007 0.000 2.907 135 T HA 0.842 5.192 4.350 0.000 0.000 0.290 135 T C -0.497 174.193 174.700 -0.017 0.000 1.066 135 T CA -0.075 62.016 62.100 -0.014 0.000 1.012 135 T CB 2.319 71.173 68.868 -0.023 0.000 1.184 135 T HN 1.307 nan 8.240 nan 0.000 0.522 136 A N 0.203 123.006 122.820 -0.028 0.000 2.374 136 A HA 0.931 5.251 4.320 0.000 0.000 0.317 136 A C -0.288 177.256 177.584 -0.066 0.000 1.094 136 A CA -0.864 51.154 52.037 -0.032 0.000 0.765 136 A CB 1.171 20.161 19.000 -0.017 0.000 1.268 136 A HN 1.425 nan 8.150 nan 0.000 0.438 137 A N 0.990 123.776 122.820 -0.056 0.000 2.340 137 A HA 0.868 5.188 4.320 0.000 0.000 0.331 137 A C -0.495 177.040 177.584 -0.081 0.000 1.140 137 A CA -0.405 51.582 52.037 -0.084 0.000 0.801 137 A CB 0.670 19.649 19.000 -0.035 0.000 1.234 137 A HN 2.105 nan 8.150 nan 0.000 0.469 138 L N -0.755 120.383 121.223 -0.142 0.000 2.540 138 L HA 1.032 5.373 4.340 0.000 0.000 0.256 138 L C -0.202 176.606 176.870 -0.103 0.000 1.001 138 L CA -0.242 54.542 54.840 -0.093 0.000 0.843 138 L CB 1.781 43.771 42.059 -0.115 0.000 1.436 138 L HN 1.197 nan 8.230 nan 0.000 0.410 139 G N -0.531 108.332 108.800 0.105 0.000 2.664 139 G HA2 0.592 4.552 3.960 0.000 0.000 0.303 139 G HA3 0.592 4.552 3.960 0.000 0.000 0.303 139 G C -1.995 173.193 174.900 0.480 0.000 1.243 139 G CA -0.420 44.873 45.100 0.321 0.000 0.826 139 G HN 0.781 nan 8.290 nan 0.000 0.498 140 c N -0.527 118.335 118.600 0.437 0.000 2.608 140 c HA 0.681 5.251 4.570 0.000 0.000 0.325 140 c C -0.803 173.410 174.090 0.205 0.000 1.147 140 c CA -0.543 55.938 56.329 0.253 0.000 1.359 140 c CB 0.685 43.244 42.510 0.082 0.000 1.912 140 c HN 0.766 nan 8.230 nan 0.000 0.466 141 L N 4.911 126.245 121.223 0.185 0.000 2.265 141 L HA 0.657 4.997 4.340 0.000 0.000 0.289 141 L C -0.542 176.388 176.870 0.099 0.000 1.033 141 L CA 0.162 55.117 54.840 0.191 0.000 0.814 141 L CB 1.124 43.344 42.059 0.268 0.000 1.203 141 L HN 0.489 nan 8.230 nan 0.000 0.423 142 V N 5.841 125.814 119.914 0.099 0.000 2.320 142 V HA 0.363 4.483 4.120 0.000 0.000 0.265 142 V C 0.133 176.329 176.094 0.169 0.000 1.048 142 V CA -0.499 61.831 62.300 0.048 0.000 0.865 142 V CB 0.829 32.666 31.823 0.024 0.000 1.043 142 V HN 0.722 nan 8.190 nan 0.000 0.474 143 K N 3.333 123.790 120.400 0.096 0.000 2.156 143 K HA 0.422 4.742 4.320 0.000 0.000 0.254 143 K C -0.459 176.232 176.600 0.152 0.000 0.950 143 K CA -0.502 55.882 56.287 0.162 0.000 0.849 143 K CB 0.928 33.571 32.500 0.237 0.000 1.100 143 K HN 0.638 nan 8.250 nan 0.000 0.434 144 D N 2.808 123.272 120.400 0.106 0.000 3.205 144 D HA -0.250 4.390 4.640 0.000 0.000 0.227 144 D C -1.135 175.228 176.300 0.106 0.000 1.171 144 D CA 1.280 55.310 54.000 0.050 0.000 0.929 144 D CB -1.163 39.674 40.800 0.061 0.000 0.900 144 D HN 0.492 nan 8.370 nan 0.000 0.404 145 Y N -0.957 119.370 120.300 0.044 0.000 2.609 145 Y HA 0.820 5.370 4.550 0.000 0.000 0.342 145 Y C -1.263 174.765 175.900 0.214 0.000 1.058 145 Y CA -1.816 56.269 58.100 -0.025 0.000 1.055 145 Y CB 1.650 39.895 38.460 -0.359 0.000 1.292 145 Y HN 0.033 nan 8.280 nan 0.000 0.476 146 F N 2.679 122.778 119.950 0.248 0.000 2.690 146 F HA 0.630 5.157 4.527 0.000 0.000 0.311 146 F C -3.036 173.042 175.800 0.463 0.000 1.111 146 F CA -2.021 56.179 58.000 0.332 0.000 1.003 146 F CB 2.238 41.347 39.000 0.182 0.000 1.283 146 F HN 0.441 nan 8.300 nan 0.000 0.442 147 P HA 0.129 nan 4.420 nan 0.000 0.279 147 P C 0.277 177.551 177.300 -0.044 0.000 1.282 147 P CA 0.109 62.707 63.100 -0.836 0.000 0.788 147 P CB 0.823 32.005 31.700 -0.863 0.000 1.139 148 E N -0.450 119.578 120.200 -0.287 0.000 2.187 148 E HA -0.132 4.218 4.350 0.000 0.000 0.199 148 E C -1.162 175.436 176.600 -0.003 0.000 1.004 148 E CA 1.420 57.573 56.400 -0.412 0.000 0.813 148 E CB -1.785 27.382 29.700 -0.888 0.000 0.736 148 E HN 0.426 nan 8.360 nan 0.000 0.468 149 P HA 0.086 nan 4.420 nan 0.000 0.281 149 P C -0.609 176.728 177.300 0.062 0.000 1.286 149 P CA 0.184 63.295 63.100 0.019 0.000 0.772 149 P CB 1.476 33.160 31.700 -0.025 0.000 0.862 150 V N 3.643 123.545 119.914 -0.021 0.000 3.130 150 V HA 0.771 4.891 4.120 0.000 0.000 0.310 150 V C -1.067 174.974 176.094 -0.089 0.000 1.158 150 V CA -0.544 61.686 62.300 -0.116 0.000 1.029 150 V CB 2.748 34.294 31.823 -0.462 0.000 1.057 150 V HN 0.621 nan 8.190 nan 0.000 0.436 151 T N 2.039 116.533 114.554 -0.100 0.000 2.881 151 T HA 0.801 5.151 4.350 0.000 0.000 0.290 151 T C -0.976 173.662 174.700 -0.103 0.000 1.000 151 T CA -0.596 61.457 62.100 -0.077 0.000 0.978 151 T CB 1.462 70.294 68.868 -0.061 0.000 0.997 151 T HN 0.668 nan 8.240 nan 0.000 0.443 152 V N 1.718 121.581 119.914 -0.086 0.000 3.001 152 V HA 0.985 5.105 4.120 0.000 0.000 0.314 152 V C -0.121 175.908 176.094 -0.108 0.000 1.099 152 V CA -0.777 61.444 62.300 -0.132 0.000 0.989 152 V CB 1.879 33.647 31.823 -0.093 0.000 1.040 152 V HN 1.340 nan 8.190 nan 0.000 0.434 153 S N 0.857 116.425 115.700 -0.220 0.000 2.627 153 S HA 0.696 5.166 4.470 0.000 0.000 0.268 153 S C -2.413 172.013 174.600 -0.290 0.000 1.130 153 S CA -0.887 57.258 58.200 -0.092 0.000 0.819 153 S CB 1.173 64.348 63.200 -0.042 0.000 1.100 153 S HN 0.569 nan 8.310 nan 0.000 0.465 154 W N 0.957 122.257 121.300 0.001 0.000 2.736 154 W HA 0.629 5.290 4.660 0.000 0.000 0.335 154 W C -0.121 176.424 176.519 0.044 0.000 1.059 154 W CA -0.167 57.194 57.345 0.028 0.000 1.226 154 W CB 1.047 30.523 29.460 0.026 0.000 1.416 154 W HN 0.863 nan 8.180 nan 0.000 0.505 155 N N 1.868 120.721 118.700 0.256 0.000 2.699 155 N HA -0.226 4.514 4.740 0.000 0.000 0.256 155 N C -0.239 175.327 175.510 0.094 0.000 0.993 155 N CA 1.643 54.794 53.050 0.169 0.000 0.759 155 N CB -1.569 37.042 38.487 0.208 0.000 0.906 155 N HN 0.537 nan 8.380 nan 0.000 0.541 156 S N -1.936 113.790 115.700 0.042 0.000 3.436 156 S HA -0.104 4.366 4.470 0.000 0.000 0.393 156 S C 1.460 176.082 174.600 0.036 0.000 0.914 156 S CA 1.625 59.835 58.200 0.017 0.000 1.317 156 S CB -1.558 61.648 63.200 0.010 0.000 0.920 156 S HN 1.394 nan 8.310 nan 0.000 0.564 157 G N 0.394 109.224 108.800 0.050 0.000 2.249 157 G HA2 -0.306 3.654 3.960 0.000 0.000 0.269 157 G HA3 -0.306 3.654 3.960 0.000 0.000 0.269 157 G C 1.164 176.105 174.900 0.067 0.000 0.979 157 G CA 1.326 46.459 45.100 0.056 0.000 0.644 157 G HN 1.746 nan 8.290 nan 0.000 0.546 158 A N -0.330 122.537 122.820 0.078 0.000 1.835 158 A HA 0.329 4.649 4.320 0.000 0.000 0.215 158 A C 1.496 179.132 177.584 0.087 0.000 1.199 158 A CA 1.686 53.766 52.037 0.072 0.000 0.615 158 A CB -0.273 18.771 19.000 0.073 0.000 0.838 158 A HN 1.437 nan 8.150 nan 0.000 0.444 159 L N 0.630 121.936 121.223 0.138 0.000 2.369 159 L HA 0.337 4.677 4.340 0.000 0.000 0.279 159 L C 0.693 177.616 176.870 0.089 0.000 1.108 159 L CA 1.068 55.983 54.840 0.125 0.000 0.852 159 L CB 0.574 42.750 42.059 0.194 0.000 1.169 159 L HN 0.325 nan 8.230 nan 0.000 0.452 160 T N 1.358 115.926 114.554 0.024 0.000 3.238 160 T HA 0.151 4.501 4.350 0.000 0.000 0.242 160 T C 0.488 175.142 174.700 -0.076 0.000 0.980 160 T CA 0.277 62.372 62.100 -0.008 0.000 1.235 160 T CB 0.126 68.991 68.868 -0.005 0.000 1.069 160 T HN 0.607 nan 8.240 nan 0.000 0.407 161 S N 0.975 116.631 115.700 -0.073 0.000 2.573 161 S HA 0.362 4.832 4.470 0.000 0.000 0.297 161 S C 1.452 175.950 174.600 -0.170 0.000 1.280 161 S CA 0.735 58.872 58.200 -0.106 0.000 1.061 161 S CB 0.075 63.234 63.200 -0.069 0.000 0.812 161 S HN 0.909 nan 8.310 nan 0.000 0.500 162 G N 1.296 109.963 108.800 -0.221 0.000 2.148 162 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 162 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 162 G C 0.068 174.709 174.900 -0.431 0.000 0.981 162 G CA 0.094 45.024 45.100 -0.283 0.000 0.670 162 G HN 0.732 nan 8.290 nan 0.000 0.528 163 V N 1.202 120.835 119.914 -0.470 0.000 2.743 163 V HA 0.698 4.818 4.120 0.000 0.000 0.301 163 V C 0.174 175.895 176.094 -0.621 0.000 1.057 163 V CA -0.718 61.314 62.300 -0.447 0.000 1.006 163 V CB 1.704 33.392 31.823 -0.225 0.000 1.024 163 V HN 0.358 nan 8.190 nan 0.000 0.473 164 H N 1.204 120.168 119.070 -0.176 0.000 3.181 164 H HA 0.342 4.898 4.556 0.000 0.000 0.331 164 H C -0.818 174.279 175.328 -0.386 0.000 0.988 164 H CA -0.400 55.455 56.048 -0.321 0.000 1.449 164 H CB 1.912 31.414 29.762 -0.434 0.000 1.749 164 H HN 0.589 nan 8.280 nan 0.000 0.501 165 T N 4.846 119.288 114.554 -0.187 0.000 2.756 165 T HA 0.329 4.679 4.350 0.000 0.000 0.290 165 T C 0.280 174.869 174.700 -0.184 0.000 0.985 165 T CA -0.471 61.569 62.100 -0.101 0.000 0.955 165 T CB 0.135 69.016 68.868 0.021 0.000 0.930 165 T HN 0.140 nan 8.240 nan 0.000 0.451 166 F N 4.537 124.559 119.950 0.120 0.000 2.389 166 F HA 0.367 4.894 4.527 0.000 0.000 0.337 166 F C -1.487 174.368 175.800 0.091 0.000 1.112 166 F CA -2.470 55.587 58.000 0.094 0.000 1.192 166 F CB 0.082 39.132 39.000 0.084 0.000 1.185 166 F HN 0.331 nan 8.300 nan 0.000 0.552 167 P HA 0.048 nan 4.420 nan 0.000 0.266 167 P C -0.670 176.751 177.300 0.203 0.000 1.193 167 P CA -0.238 62.971 63.100 0.181 0.000 0.770 167 P CB 0.319 32.109 31.700 0.150 0.000 0.836 168 A N 2.670 125.594 122.820 0.174 0.000 2.425 168 A HA 0.298 4.618 4.320 0.000 0.000 0.242 168 A C -0.152 177.567 177.584 0.226 0.000 1.077 168 A CA -0.221 51.944 52.037 0.212 0.000 0.781 168 A CB 0.212 19.317 19.000 0.174 0.000 1.020 168 A HN 0.440 nan 8.150 nan 0.000 0.494 169 V N 4.219 124.274 119.914 0.235 0.000 2.487 169 V HA 0.380 4.500 4.120 0.000 0.000 0.298 169 V C -0.388 175.800 176.094 0.157 0.000 1.028 169 V CA -0.849 61.560 62.300 0.182 0.000 0.860 169 V CB 1.400 33.281 31.823 0.097 0.000 0.991 169 V HN 0.844 nan 8.190 nan 0.000 0.427 170 L N 6.925 128.203 121.223 0.091 0.000 2.360 170 L HA 0.427 4.768 4.340 0.000 0.000 0.276 170 L C 0.299 177.069 176.870 -0.167 0.000 1.121 170 L CA 0.167 54.856 54.840 -0.251 0.000 0.845 170 L CB 1.299 43.169 42.059 -0.315 0.000 1.143 170 L HN 0.805 nan 8.230 nan 0.000 0.452 171 Q N 1.849 121.528 119.800 -0.202 0.000 2.185 171 Q HA 0.196 4.536 4.340 0.000 0.000 0.225 171 Q C 1.313 177.236 176.000 -0.128 0.000 0.983 171 Q CA -0.241 55.488 55.803 -0.123 0.000 0.950 171 Q CB 0.946 29.628 28.738 -0.094 0.000 1.176 171 Q HN 0.771 nan 8.270 nan 0.000 0.510 172 S N -0.114 115.534 115.700 -0.086 0.000 2.383 172 S HA -0.211 4.259 4.470 0.000 0.000 0.229 172 S C 1.889 176.432 174.600 -0.095 0.000 1.030 172 S CA 1.486 59.640 58.200 -0.078 0.000 1.002 172 S CB -0.558 62.610 63.200 -0.053 0.000 0.829 172 S HN 0.702 nan 8.310 nan 0.000 0.467 173 S N 1.028 116.668 115.700 -0.100 0.000 2.547 173 S HA 0.298 4.768 4.470 0.000 0.000 0.235 173 S C 1.700 176.203 174.600 -0.161 0.000 0.980 173 S CA 0.693 58.829 58.200 -0.107 0.000 0.941 173 S CB -0.873 62.276 63.200 -0.085 0.000 0.763 173 S HN 1.431 nan 8.310 nan 0.000 0.532 174 G N -0.089 108.587 108.800 -0.206 0.000 2.176 174 G HA2 -0.183 3.777 3.960 0.000 0.000 0.253 174 G HA3 -0.183 3.777 3.960 0.000 0.000 0.253 174 G C -0.177 174.487 174.900 -0.393 0.000 0.979 174 G CA 0.238 45.160 45.100 -0.295 0.000 0.641 174 G HN 0.433 nan 8.290 nan 0.000 0.530 175 L N -0.323 120.714 121.223 -0.310 0.000 2.358 175 L HA 0.796 5.136 4.340 0.000 0.000 0.268 175 L C 0.462 177.095 176.870 -0.395 0.000 1.032 175 L CA -1.872 52.809 54.840 -0.265 0.000 0.805 175 L CB 0.680 42.658 42.059 -0.136 0.000 1.253 175 L HN 0.121 nan 8.230 nan 0.000 0.452 176 Y N -0.435 119.657 120.300 -0.346 0.000 2.488 176 Y HA 0.659 5.209 4.550 0.000 0.000 0.325 176 Y C 0.284 175.800 175.900 -0.640 0.000 1.204 176 Y CA -0.419 57.365 58.100 -0.527 0.000 1.229 176 Y CB 1.888 39.889 38.460 -0.764 0.000 1.274 176 Y HN 0.573 nan 8.280 nan 0.000 0.493 177 S N 1.423 117.080 115.700 -0.072 0.000 2.556 177 S HA 0.712 5.182 4.470 0.000 0.000 0.280 177 S C -1.747 173.000 174.600 0.244 0.000 1.141 177 S CA -0.969 57.328 58.200 0.162 0.000 0.883 177 S CB 0.868 64.136 63.200 0.113 0.000 1.103 177 S HN 0.742 nan 8.310 nan 0.000 0.453 178 L N -1.178 120.233 121.223 0.314 0.000 2.357 178 L HA 1.058 5.398 4.340 0.000 0.000 0.244 178 L C -0.577 176.450 176.870 0.261 0.000 1.115 178 L CA -0.744 54.259 54.840 0.272 0.000 0.919 178 L CB 1.111 43.345 42.059 0.291 0.000 1.532 178 L HN 0.654 nan 8.230 nan 0.000 0.416 179 S N -0.610 115.292 115.700 0.338 0.000 2.548 179 S HA 0.780 5.250 4.470 0.000 0.000 0.286 179 S C -1.094 173.764 174.600 0.431 0.000 1.098 179 S CA -0.549 57.874 58.200 0.373 0.000 0.930 179 S CB 1.694 65.109 63.200 0.359 0.000 1.070 179 S HN 0.754 nan 8.310 nan 0.000 0.480 180 S N 1.944 117.857 115.700 0.356 0.000 2.659 180 S HA 0.713 5.183 4.470 0.000 0.000 0.312 180 S C -0.592 174.262 174.600 0.424 0.000 1.114 180 S CA -0.569 57.846 58.200 0.358 0.000 1.063 180 S CB 0.397 63.821 63.200 0.373 0.000 0.996 180 S HN 0.671 nan 8.310 nan 0.000 0.478 181 V N 2.455 122.521 119.914 0.253 0.000 3.113 181 V HA 1.011 5.131 4.120 0.000 0.000 0.316 181 V C -0.600 175.373 176.094 -0.200 0.000 1.125 181 V CA -0.715 61.640 62.300 0.093 0.000 1.026 181 V CB 1.681 33.612 31.823 0.179 0.000 1.080 181 V HN 0.606 nan 8.190 nan 0.000 0.444 182 V N 1.368 121.043 119.914 -0.398 0.000 2.969 182 V HA 0.732 4.852 4.120 0.000 0.000 0.304 182 V C -0.366 175.489 176.094 -0.400 0.000 1.192 182 V CA 0.426 62.398 62.300 -0.547 0.000 0.962 182 V CB 2.754 33.942 31.823 -1.058 0.000 1.045 182 V HN 1.399 nan 8.190 nan 0.000 0.428 183 T N 3.576 117.957 114.554 -0.288 0.000 2.758 183 T HA 0.793 5.143 4.350 0.000 0.000 0.285 183 T C -0.497 174.069 174.700 -0.223 0.000 0.981 183 T CA -0.532 61.446 62.100 -0.202 0.000 0.965 183 T CB 1.199 70.011 68.868 -0.094 0.000 0.927 183 T HN 1.186 nan 8.240 nan 0.000 0.448 184 V N -0.205 119.577 119.914 -0.221 0.000 3.001 184 V HA 0.739 4.859 4.120 0.000 0.000 0.314 184 V C -3.023 173.033 176.094 -0.063 0.000 1.099 184 V CA -3.573 58.630 62.300 -0.161 0.000 0.989 184 V CB 1.351 33.029 31.823 -0.243 0.000 1.040 184 V HN 0.533 nan 8.190 nan 0.000 0.434 185 P HA 0.021 nan 4.420 nan 0.000 0.258 185 P C 1.064 178.374 177.300 0.016 0.000 1.172 185 P CA 0.692 63.795 63.100 0.005 0.000 0.762 185 P CB 0.669 32.382 31.700 0.022 0.000 0.764 186 S N 2.451 118.154 115.700 0.005 0.000 2.462 186 S HA -0.177 4.293 4.470 0.000 0.000 0.243 186 S C 1.758 176.374 174.600 0.026 0.000 1.003 186 S CA 1.763 59.970 58.200 0.011 0.000 0.970 186 S CB -0.358 62.846 63.200 0.006 0.000 0.762 186 S HN 0.547 nan 8.310 nan 0.000 0.510 187 S N 1.206 116.923 115.700 0.027 0.000 2.365 187 S HA 0.040 4.510 4.470 0.000 0.000 0.194 187 S C 0.666 175.291 174.600 0.043 0.000 1.093 187 S CA 0.838 59.055 58.200 0.029 0.000 1.224 187 S CB -0.896 62.317 63.200 0.022 0.000 0.961 187 S HN 0.582 nan 8.310 nan 0.000 0.412 188 S N 2.164 117.892 115.700 0.048 0.000 2.964 188 S HA 0.119 4.589 4.470 0.000 0.000 0.356 188 S C 0.135 174.795 174.600 0.100 0.000 1.118 188 S CA -0.068 58.165 58.200 0.055 0.000 1.581 188 S CB 0.041 63.273 63.200 0.054 0.000 1.227 188 S HN 0.460 nan 8.310 nan 0.000 0.594 189 L N 2.550 123.821 121.223 0.079 0.000 2.658 189 L HA 0.397 4.737 4.340 0.000 0.000 0.201 189 L C 2.173 179.083 176.870 0.065 0.000 1.050 189 L CA 1.257 56.168 54.840 0.118 0.000 0.893 189 L CB -1.008 41.109 42.059 0.096 0.000 1.503 189 L HN 0.661 nan 8.230 nan 0.000 0.485 190 G N -1.863 106.960 108.800 0.038 0.000 2.623 190 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 190 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 190 G C 1.169 176.067 174.900 -0.003 0.000 1.138 190 G CA 1.038 46.150 45.100 0.020 0.000 0.794 190 G HN 0.313 nan 8.290 nan 0.000 0.535 191 T N -0.551 113.999 114.554 -0.007 0.000 3.072 191 T HA 0.144 4.494 4.350 0.000 0.000 0.266 191 T C 0.648 175.311 174.700 -0.061 0.000 1.127 191 T CA 0.914 63.000 62.100 -0.024 0.000 1.107 191 T CB -0.022 68.838 68.868 -0.013 0.000 0.910 191 T HN 0.532 nan 8.240 nan 0.000 0.513 192 Q N 0.148 119.888 119.800 -0.100 0.000 2.468 192 Q HA 0.321 4.661 4.340 0.000 0.000 0.263 192 Q C -1.665 174.131 176.000 -0.340 0.000 0.979 192 Q CA -0.547 55.124 55.803 -0.220 0.000 0.932 192 Q CB 1.148 29.715 28.738 -0.285 0.000 1.462 192 Q HN 0.068 nan 8.270 nan 0.000 0.403 193 T N 2.083 116.443 114.554 -0.323 0.000 2.937 193 T HA 0.690 5.040 4.350 0.000 0.000 0.283 193 T C -1.214 173.253 174.700 -0.388 0.000 1.012 193 T CA -0.353 61.616 62.100 -0.219 0.000 0.997 193 T CB 0.520 69.381 68.868 -0.012 0.000 1.136 193 T HN 0.441 nan 8.240 nan 0.000 0.551 194 Y N 0.059 120.444 120.300 0.140 0.000 2.576 194 Y HA 0.715 5.265 4.550 0.000 0.000 0.346 194 Y C -0.253 175.818 175.900 0.284 0.000 1.018 194 Y CA -1.534 56.706 58.100 0.234 0.000 1.050 194 Y CB 1.403 40.028 38.460 0.274 0.000 1.280 194 Y HN 0.650 nan 8.280 nan 0.000 0.474 195 I N 1.141 121.973 120.570 0.436 0.000 2.499 195 I HA 0.685 4.855 4.170 0.000 0.000 0.288 195 I C -0.824 175.153 176.117 -0.234 0.000 1.048 195 I CA -0.860 60.517 61.300 0.128 0.000 1.062 195 I CB 1.272 39.298 38.000 0.042 0.000 1.238 195 I HN 0.764 nan 8.210 nan 0.000 0.426 196 c N 4.254 122.443 118.600 -0.686 0.000 2.415 196 c HA 0.554 5.125 4.570 0.000 0.000 0.369 196 c C -0.108 173.628 174.090 -0.589 0.000 1.279 196 c CA -0.501 55.078 56.329 -1.250 0.000 1.886 196 c CB -0.249 41.458 42.510 -1.338 0.000 2.468 196 c HN 0.792 nan 8.230 nan 0.000 0.553 197 N N 3.394 121.790 118.700 -0.507 0.000 2.602 197 N HA 0.298 5.038 4.740 0.000 0.000 0.238 197 N C -0.558 174.804 175.510 -0.246 0.000 1.084 197 N CA -0.087 52.796 53.050 -0.278 0.000 0.952 197 N CB 1.309 39.684 38.487 -0.188 0.000 1.244 197 N HN 0.687 nan 8.380 nan 0.000 0.512 198 V N 2.664 122.445 119.914 -0.220 0.000 2.364 198 V HA 0.287 4.407 4.120 0.000 0.000 0.272 198 V C 0.193 176.206 176.094 -0.135 0.000 1.036 198 V CA -0.654 61.535 62.300 -0.186 0.000 0.880 198 V CB 0.444 32.151 31.823 -0.194 0.000 0.991 198 V HN 0.486 nan 8.190 nan 0.000 0.460 199 N N 2.689 121.320 118.700 -0.115 0.000 2.448 199 N HA 0.335 5.075 4.740 0.000 0.000 0.279 199 N C -1.233 174.249 175.510 -0.047 0.000 1.025 199 N CA -0.667 52.338 53.050 -0.075 0.000 0.898 199 N CB 1.627 40.072 38.487 -0.070 0.000 1.303 199 N HN 0.737 nan 8.380 nan 0.000 0.495 200 H N 2.645 121.625 119.070 -0.149 0.000 2.700 200 H HA 0.163 4.719 4.556 0.000 0.000 0.269 200 H C 0.914 176.191 175.328 -0.085 0.000 1.222 200 H CA -0.368 55.586 56.048 -0.156 0.000 1.254 200 H CB 0.427 30.081 29.762 -0.180 0.000 1.413 200 H HN 0.422 nan 8.280 nan 0.000 0.507 201 K N 4.222 124.453 120.400 -0.282 0.000 2.020 201 K HA -0.098 4.222 4.320 0.000 0.000 0.212 201 K C -1.005 175.394 176.600 -0.334 0.000 1.050 201 K CA 1.683 57.819 56.287 -0.252 0.000 0.929 201 K CB -0.878 31.528 32.500 -0.158 0.000 0.714 201 K HN 0.485 nan 8.250 nan 0.000 0.443 202 P HA -0.150 nan 4.420 nan 0.000 0.218 202 P C 0.866 178.029 177.300 -0.228 0.000 1.150 202 P CA 1.977 64.865 63.100 -0.353 0.000 0.841 202 P CB -0.054 31.420 31.700 -0.378 0.000 0.784 203 S N -3.744 111.787 115.700 -0.283 0.000 2.593 203 S HA 0.195 4.665 4.470 0.000 0.000 0.236 203 S C 0.216 174.793 174.600 -0.038 0.000 0.991 203 S CA -0.538 57.637 58.200 -0.041 0.000 0.963 203 S CB -1.235 62.049 63.200 0.139 0.000 0.865 203 S HN 0.080 nan 8.310 nan 0.000 0.488 204 N N 1.512 120.153 118.700 -0.098 0.000 2.642 204 N HA -0.158 4.582 4.740 0.000 0.000 0.269 204 N C -0.766 174.729 175.510 -0.026 0.000 1.073 204 N CA 1.025 54.039 53.050 -0.060 0.000 0.748 204 N CB -1.038 37.427 38.487 -0.036 0.000 0.894 204 N HN 0.549 nan 8.380 nan 0.000 0.548 205 T N 0.055 114.598 114.554 -0.019 0.000 2.906 205 T HA 0.277 4.627 4.350 0.000 0.000 0.302 205 T C -0.919 173.774 174.700 -0.012 0.000 1.002 205 T CA -0.822 61.282 62.100 0.007 0.000 0.988 205 T CB 0.994 69.895 68.868 0.054 0.000 0.972 205 T HN 0.239 nan 8.240 nan 0.000 0.447 206 K N 4.672 125.056 120.400 -0.027 0.000 2.265 206 K HA 0.554 4.874 4.320 0.000 0.000 0.267 206 K C -0.862 175.709 176.600 -0.050 0.000 0.994 206 K CA -0.681 55.580 56.287 -0.043 0.000 0.860 206 K CB 1.228 33.704 32.500 -0.041 0.000 1.099 206 K HN 0.489 nan 8.250 nan 0.000 0.448 207 V N 3.906 123.777 119.914 -0.071 0.000 2.611 207 V HA 0.070 4.190 4.120 0.000 0.000 0.286 207 V C -0.945 175.091 176.094 -0.098 0.000 1.118 207 V CA -0.745 61.507 62.300 -0.080 0.000 1.334 207 V CB 0.298 32.063 31.823 -0.097 0.000 1.555 207 V HN 0.697 nan 8.190 nan 0.000 0.594 208 D N 3.382 123.732 120.400 -0.083 0.000 2.542 208 D HA 0.150 4.790 4.640 0.000 0.000 0.242 208 D C 0.521 176.776 176.300 -0.075 0.000 1.207 208 D CA 0.418 54.364 54.000 -0.089 0.000 1.172 208 D CB 0.195 40.956 40.800 -0.064 0.000 1.126 208 D HN 0.649 nan 8.370 nan 0.000 0.500 209 K N 0.084 120.426 120.400 -0.096 0.000 2.258 209 K HA 0.535 4.855 4.320 0.000 0.000 0.236 209 K C -0.321 176.246 176.600 -0.056 0.000 1.008 209 K CA -1.059 55.191 56.287 -0.062 0.000 0.869 209 K CB 1.917 34.384 32.500 -0.055 0.000 1.171 209 K HN -0.066 nan 8.250 nan 0.000 0.447 210 K N 1.153 121.556 120.400 0.007 0.000 2.318 210 K HA 0.397 4.717 4.320 0.000 0.000 0.249 210 K C -1.415 175.259 176.600 0.122 0.000 0.942 210 K CA -0.799 55.532 56.287 0.073 0.000 0.808 210 K CB 1.985 34.538 32.500 0.089 0.000 1.189 210 K HN 0.453 nan 8.250 nan 0.000 0.428 211 V N 3.894 123.941 119.914 0.222 0.000 2.383 211 V HA 0.149 4.269 4.120 0.000 0.000 0.275 211 V C 0.148 176.370 176.094 0.212 0.000 1.036 211 V CA -0.750 61.690 62.300 0.234 0.000 0.889 211 V CB 0.908 32.931 31.823 0.332 0.000 0.985 211 V HN 0.884 nan 8.190 nan 0.000 0.459 212 E N 7.589 127.880 120.200 0.153 0.000 2.301 212 E HA 0.430 4.780 4.350 0.000 0.000 0.275 212 E C -2.691 173.981 176.600 0.120 0.000 1.030 212 E CA -2.638 53.837 56.400 0.125 0.000 0.852 212 E CB 0.913 30.668 29.700 0.091 0.000 1.060 212 E HN 0.390 nan 8.360 nan 0.000 0.401 213 P HA 0.139 nan 4.420 nan 0.000 0.276 213 P C -0.100 177.242 177.300 0.069 0.000 1.244 213 P CA -0.340 62.817 63.100 0.095 0.000 0.801 213 P CB 0.770 32.528 31.700 0.097 0.000 1.006 822 S N 0.343 116.025 115.700 -0.030 0.000 3.462 822 S HA -0.168 4.302 4.470 0.000 0.000 0.370 822 S C 0.487 175.085 174.600 -0.004 0.000 1.028 822 S CA 0.827 59.016 58.200 -0.018 0.000 1.119 822 S CB -2.178 61.008 63.200 -0.024 0.000 0.906 822 S HN 0.951 nan 8.310 nan 0.000 0.471 1002 D N 2.314 122.225 120.400 -0.815 0.000 2.490 1002 D HA 0.557 5.197 4.640 0.000 0.000 0.246 1002 D C 0.494 176.448 176.300 -0.577 0.000 1.196 1002 D CA 0.639 54.313 54.000 -0.543 0.000 0.812 1002 D CB 1.157 41.820 40.800 -0.227 0.000 1.191 1002 D HN 1.045 nan 8.370 nan 0.000 0.531 1003 G N 0.000 108.246 108.800 -0.923 0.000 5.446 1003 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1003 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1003 G CA 0.000 44.690 45.100 -0.683 0.000 0.502 1003 G HN 0.000 nan 8.290 nan 0.000 0.925