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 1t33_1_B DATA FIRST_RESID 7 DATA SEQUENCE TTKGEQAKSQ LIAAALAQFG EYGLHATTRD IAALAGQNIA AITYYFGSKE DATA SEQUENCE DLYLACAQWI ADFLGEKFRP HAEKAERLFS QPAPDRDAIR ELILLACKNM DATA SEQUENCE IMLLTQEDTV NLSKFISREQ LSPTSAYQLV HEQVIDPLHT HLTRLVAAYT DATA SEQUENCE GCDANDTRMI LHTHALLGEV LAFRLGKETI LLRTGWPQFD EEKAELIYQT DATA SEQUENCE VTCHIDLILH GLTQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.716 174.700 0.027 0.000 1.109 7 T CA 0.000 62.122 62.100 0.037 0.000 1.349 7 T CB 0.000 68.900 68.868 0.053 0.000 0.612 8 T N 1.047 115.615 114.554 0.023 0.000 2.929 8 T HA -0.051 4.299 4.350 0.001 0.000 0.271 8 T C 1.684 176.394 174.700 0.016 0.000 1.085 8 T CA 1.691 63.801 62.100 0.017 0.000 1.125 8 T CB -0.214 68.664 68.868 0.017 0.000 0.874 8 T HN 0.694 nan 8.240 nan 0.000 0.494 9 K N 0.343 120.757 120.400 0.025 0.000 2.076 9 K HA 0.021 4.342 4.320 0.001 0.000 0.204 9 K C 2.508 179.127 176.600 0.032 0.000 1.051 9 K CA 1.031 57.336 56.287 0.030 0.000 0.949 9 K CB -0.318 32.206 32.500 0.040 0.000 0.726 9 K HN 0.318 nan 8.250 nan 0.000 0.443 10 G N 0.787 109.613 108.800 0.044 0.000 2.403 10 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 10 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 10 G C 1.247 176.057 174.900 -0.150 0.000 1.154 10 G CA 0.229 45.346 45.100 0.028 0.000 0.784 10 G HN 0.224 nan 8.290 nan 0.000 0.538 11 E N 0.239 120.393 120.200 -0.077 0.000 2.150 11 E HA -0.123 4.227 4.350 0.001 0.000 0.193 11 E C 2.372 178.932 176.600 -0.067 0.000 0.985 11 E CA 0.777 57.130 56.400 -0.079 0.000 0.814 11 E CB -0.237 29.453 29.700 -0.016 0.000 0.752 11 E HN 0.686 nan 8.360 nan 0.000 0.466 12 Q N 0.109 119.885 119.800 -0.041 0.000 2.172 12 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 12 Q C 1.951 177.926 176.000 -0.042 0.000 0.964 12 Q CA 1.196 56.984 55.803 -0.025 0.000 0.855 12 Q CB 0.018 28.754 28.738 -0.004 0.000 0.918 12 Q HN 0.192 nan 8.270 nan 0.000 0.444 13 A N 1.142 123.921 122.820 -0.068 0.000 1.930 13 A HA -0.157 4.163 4.320 0.001 0.000 0.217 13 A C 1.904 179.424 177.584 -0.108 0.000 1.175 13 A CA 1.425 53.431 52.037 -0.052 0.000 0.627 13 A CB -0.254 18.754 19.000 0.013 0.000 0.815 13 A HN 0.311 nan 8.150 nan 0.000 0.443 14 K N 0.066 120.311 120.400 -0.259 0.000 2.148 14 K HA -0.045 4.275 4.320 0.001 0.000 0.204 14 K C 2.283 178.901 176.600 0.029 0.000 1.050 14 K CA 1.346 57.565 56.287 -0.112 0.000 0.942 14 K CB -0.158 32.212 32.500 -0.216 0.000 0.724 14 K HN 0.420 nan 8.250 nan 0.000 0.446 15 S N 1.676 117.354 115.700 -0.037 0.000 2.356 15 S HA -0.188 4.283 4.470 0.001 0.000 0.223 15 S C 1.983 176.509 174.600 -0.124 0.000 1.032 15 S CA 1.281 59.434 58.200 -0.077 0.000 1.005 15 S CB -0.195 62.981 63.200 -0.041 0.000 0.867 15 S HN 0.316 nan 8.310 nan 0.000 0.449 16 Q N 0.682 120.439 119.800 -0.071 0.000 2.084 16 Q HA -0.007 4.333 4.340 0.001 0.000 0.202 16 Q C 2.208 178.164 176.000 -0.074 0.000 0.978 16 Q CA 1.142 56.904 55.803 -0.069 0.000 0.844 16 Q CB -0.375 28.347 28.738 -0.027 0.000 0.898 16 Q HN 0.457 nan 8.270 nan 0.000 0.426 17 L N 0.051 121.264 121.223 -0.017 0.000 2.046 17 L HA -0.186 4.155 4.340 0.001 0.000 0.208 17 L C 2.194 178.976 176.870 -0.147 0.000 1.077 17 L CA 0.586 55.423 54.840 -0.004 0.000 0.747 17 L CB -0.401 41.779 42.059 0.201 0.000 0.896 17 L HN 0.313 nan 8.230 nan 0.000 0.432 18 I N 0.235 120.678 120.570 -0.212 0.000 2.252 18 I HA -0.235 3.936 4.170 0.001 0.000 0.245 18 I C 2.849 178.717 176.117 -0.415 0.000 1.102 18 I CA 1.554 62.628 61.300 -0.376 0.000 1.385 18 I CB -1.369 36.335 38.000 -0.493 0.000 1.064 18 I HN 0.178 nan 8.210 nan 0.000 0.414 19 A N 0.992 123.577 122.820 -0.391 0.000 1.877 19 A HA -0.144 4.177 4.320 0.001 0.000 0.216 19 A C 2.578 180.021 177.584 -0.235 0.000 1.186 19 A CA 2.134 53.957 52.037 -0.357 0.000 0.620 19 A CB -0.838 17.997 19.000 -0.275 0.000 0.822 19 A HN 0.411 nan 8.150 nan 0.000 0.443 20 A N -0.296 122.416 122.820 -0.181 0.000 1.933 20 A HA 0.175 4.495 4.320 0.001 0.000 0.218 20 A C 2.486 179.964 177.584 -0.176 0.000 1.175 20 A CA 2.072 54.024 52.037 -0.141 0.000 0.628 20 A CB -0.949 17.987 19.000 -0.106 0.000 0.814 20 A HN 1.055 nan 8.150 nan 0.000 0.444 21 A N -0.341 122.345 122.820 -0.224 0.000 1.898 21 A HA 0.000 4.321 4.320 0.001 0.000 0.216 21 A C 2.161 179.683 177.584 -0.104 0.000 1.181 21 A CA 1.390 53.239 52.037 -0.313 0.000 0.620 21 A CB -0.559 18.309 19.000 -0.219 0.000 0.819 21 A HN 0.461 nan 8.150 nan 0.000 0.442 22 L N -0.795 120.380 121.223 -0.080 0.000 2.046 22 L HA -0.212 4.128 4.340 0.001 0.000 0.208 22 L C 3.121 180.018 176.870 0.045 0.000 1.077 22 L CA 1.067 55.907 54.840 0.000 0.000 0.747 22 L CB -0.523 41.421 42.059 -0.192 0.000 0.896 22 L HN 0.460 nan 8.230 nan 0.000 0.432 23 A N -0.800 121.993 122.820 -0.045 0.000 1.845 23 A HA -0.225 4.096 4.320 0.001 0.000 0.215 23 A C 2.252 179.828 177.584 -0.014 0.000 1.195 23 A CA 1.377 53.393 52.037 -0.034 0.000 0.616 23 A CB -0.475 18.492 19.000 -0.055 0.000 0.832 23 A HN 0.370 nan 8.150 nan 0.000 0.443 24 Q N -1.291 118.492 119.800 -0.028 0.000 2.046 24 Q HA -0.118 4.222 4.340 0.001 0.000 0.200 24 Q C 1.971 178.053 176.000 0.138 0.000 0.975 24 Q CA 1.339 57.160 55.803 0.030 0.000 0.836 24 Q CB -0.478 28.205 28.738 -0.092 0.000 0.896 24 Q HN 0.672 nan 8.270 nan 0.000 0.428 25 F N 0.302 120.359 119.950 0.178 0.000 2.186 25 F HA -0.033 4.495 4.527 0.001 0.000 0.299 25 F C 2.403 178.298 175.800 0.158 0.000 1.090 25 F CA 1.049 59.199 58.000 0.249 0.000 1.307 25 F CB -1.146 38.084 39.000 0.383 0.000 1.019 25 F HN 0.138 nan 8.300 nan 0.000 0.489 26 G N -0.929 108.068 108.800 0.329 0.000 2.422 26 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 26 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 26 G C 1.602 176.512 174.900 0.017 0.000 1.146 26 G CA 1.120 46.330 45.100 0.184 0.000 0.769 26 G HN 0.321 nan 8.290 nan 0.000 0.547 27 E N -0.360 119.766 120.200 -0.123 0.000 2.075 27 E HA 0.062 4.412 4.350 0.001 0.000 0.190 27 E C 1.384 177.689 176.600 -0.493 0.000 0.969 27 E CA 0.673 56.809 56.400 -0.440 0.000 0.815 27 E CB -0.108 29.094 29.700 -0.830 0.000 0.776 27 E HN 0.530 nan 8.360 nan 0.000 0.457 28 Y N -0.827 119.549 120.300 0.126 0.000 2.481 28 Y HA 0.463 5.014 4.550 0.001 0.000 0.247 28 Y C 1.117 177.110 175.900 0.154 0.000 1.151 28 Y CA -0.019 58.153 58.100 0.120 0.000 1.238 28 Y CB 0.565 39.105 38.460 0.132 0.000 1.179 28 Y HN 0.168 nan 8.280 nan 0.000 0.524 29 G N 1.078 110.057 108.800 0.298 0.000 2.564 29 G HA2 -0.339 3.621 3.960 0.001 0.000 0.273 29 G HA3 -0.339 3.621 3.960 0.001 0.000 0.273 29 G C 0.596 175.718 174.900 0.371 0.000 1.242 29 G CA 0.197 45.447 45.100 0.250 0.000 0.951 29 G HN 0.265 nan 8.290 nan 0.000 0.564 30 L N 0.540 121.825 121.223 0.104 0.000 2.675 30 L HA 0.113 4.453 4.340 0.001 0.000 0.238 30 L C 1.989 179.037 176.870 0.297 0.000 1.155 30 L CA 0.542 55.458 54.840 0.125 0.000 0.881 30 L CB -0.252 41.711 42.059 -0.161 0.000 1.008 30 L HN 0.550 nan 8.230 nan 0.000 0.443 31 H N -0.389 118.775 119.070 0.158 0.000 2.539 31 H HA 0.277 4.833 4.556 0.001 0.000 0.269 31 H C 1.067 176.461 175.328 0.109 0.000 0.980 31 H CA -0.147 55.963 56.048 0.104 0.000 1.152 31 H CB 0.156 29.965 29.762 0.079 0.000 1.407 31 H HN 0.256 nan 8.280 nan 0.000 0.564 32 A N 0.714 123.728 122.820 0.323 0.000 2.407 32 A HA 0.404 4.724 4.320 0.001 0.000 0.248 32 A C 0.620 178.261 177.584 0.095 0.000 1.082 32 A CA 0.086 52.241 52.037 0.197 0.000 0.785 32 A CB -0.004 19.122 19.000 0.210 0.000 1.020 32 A HN 0.401 nan 8.150 nan 0.000 0.489 33 T N -1.401 113.155 114.554 0.004 0.000 2.902 33 T HA 0.462 4.813 4.350 0.001 0.000 0.283 33 T C 1.106 175.790 174.700 -0.027 0.000 1.009 33 T CA 0.099 62.197 62.100 -0.003 0.000 1.051 33 T CB 1.109 69.962 68.868 -0.025 0.000 0.999 33 T HN 0.898 nan 8.240 nan 0.000 0.474 34 T N -0.249 114.309 114.554 0.007 0.000 2.962 34 T HA -0.086 4.265 4.350 0.001 0.000 0.270 34 T C 1.837 176.538 174.700 0.001 0.000 1.088 34 T CA 0.644 62.749 62.100 0.009 0.000 1.127 34 T CB -0.291 68.613 68.868 0.061 0.000 0.883 34 T HN 0.717 nan 8.240 nan 0.000 0.493 35 R N 1.470 121.969 120.500 -0.001 0.000 2.062 35 R HA -0.121 4.219 4.340 0.001 0.000 0.231 35 R C 1.762 178.053 176.300 -0.014 0.000 1.136 35 R CA 1.968 58.066 56.100 -0.003 0.000 0.948 35 R CB -0.396 29.900 30.300 -0.007 0.000 0.845 35 R HN 0.262 nan 8.270 nan 0.000 0.430 36 D N 0.451 120.835 120.400 -0.027 0.000 2.144 36 D HA -0.128 4.512 4.640 0.001 0.000 0.199 36 D C 1.955 178.231 176.300 -0.039 0.000 0.984 36 D CA 1.256 55.238 54.000 -0.030 0.000 0.834 36 D CB -0.118 40.662 40.800 -0.034 0.000 0.955 36 D HN 0.343 nan 8.370 nan 0.000 0.465 37 I N 1.045 121.574 120.570 -0.068 0.000 2.179 37 I HA -0.246 3.924 4.170 0.001 0.000 0.242 37 I C 2.451 178.540 176.117 -0.046 0.000 1.088 37 I CA 1.024 62.265 61.300 -0.097 0.000 1.357 37 I CB -0.213 37.678 38.000 -0.181 0.000 1.051 37 I HN -0.069 nan 8.210 nan 0.000 0.409 38 A N 0.777 123.589 122.820 -0.014 0.000 1.877 38 A HA -0.177 4.144 4.320 0.001 0.000 0.216 38 A C 2.551 180.140 177.584 0.008 0.000 1.186 38 A CA 1.914 53.961 52.037 0.017 0.000 0.620 38 A CB -0.892 18.128 19.000 0.034 0.000 0.822 38 A HN 0.432 nan 8.150 nan 0.000 0.443 39 A N -0.514 122.305 122.820 -0.001 0.000 1.883 39 A HA -0.072 4.248 4.320 0.001 0.000 0.217 39 A C 2.143 179.724 177.584 -0.006 0.000 1.186 39 A CA 1.810 53.846 52.037 -0.002 0.000 0.624 39 A CB -0.662 18.335 19.000 -0.005 0.000 0.822 39 A HN 0.751 nan 8.150 nan 0.000 0.444 40 L N -0.384 120.830 121.223 -0.014 0.000 2.083 40 L HA 0.006 4.346 4.340 0.001 0.000 0.209 40 L C 2.455 179.312 176.870 -0.021 0.000 1.083 40 L CA 2.093 56.922 54.840 -0.018 0.000 0.752 40 L CB -0.571 41.472 42.059 -0.027 0.000 0.899 40 L HN 0.313 nan 8.230 nan 0.000 0.433 41 A N -0.890 121.918 122.820 -0.019 0.000 2.206 41 A HA 0.340 4.661 4.320 0.001 0.000 0.211 41 A C 1.652 179.237 177.584 0.003 0.000 1.158 41 A CA 0.631 52.661 52.037 -0.013 0.000 0.761 41 A CB -0.989 18.010 19.000 -0.001 0.000 0.801 41 A HN 0.878 nan 8.150 nan 0.000 0.473 42 G N -1.055 107.748 108.800 0.005 0.000 2.225 42 G HA2 -0.211 3.750 3.960 0.001 0.000 0.264 42 G HA3 -0.211 3.750 3.960 0.001 0.000 0.264 42 G C -0.175 174.737 174.900 0.021 0.000 1.060 42 G CA 0.489 45.594 45.100 0.010 0.000 0.833 42 G HN 0.693 nan 8.290 nan 0.000 0.498 43 Q N -1.022 118.796 119.800 0.030 0.000 2.553 43 Q HA 0.410 4.750 4.340 0.001 0.000 0.293 43 Q C -0.221 175.803 176.000 0.039 0.000 1.038 43 Q CA -1.152 54.678 55.803 0.044 0.000 0.777 43 Q CB 0.951 29.737 28.738 0.079 0.000 1.487 43 Q HN 0.146 nan 8.270 nan 0.000 0.426 44 N N 1.032 119.753 118.700 0.035 0.000 2.479 44 N HA 0.032 4.773 4.740 0.001 0.000 0.257 44 N C 0.510 176.045 175.510 0.041 0.000 1.232 44 N CA 0.282 53.346 53.050 0.023 0.000 0.920 44 N CB 0.896 39.384 38.487 0.001 0.000 1.105 44 N HN 0.744 nan 8.380 nan 0.000 0.444 45 I N 2.808 123.399 120.570 0.035 0.000 2.454 45 I HA -0.229 3.941 4.170 0.001 0.000 0.254 45 I C 1.925 178.079 176.117 0.062 0.000 1.156 45 I CA 1.082 62.413 61.300 0.051 0.000 1.433 45 I CB -0.026 37.997 38.000 0.037 0.000 1.082 45 I HN 0.682 nan 8.210 nan 0.000 0.432 46 A N 0.661 123.500 122.820 0.031 0.000 2.019 46 A HA -0.155 4.165 4.320 0.001 0.000 0.219 46 A C 2.452 180.049 177.584 0.022 0.000 1.164 46 A CA 1.534 53.579 52.037 0.015 0.000 0.644 46 A CB -0.806 18.172 19.000 -0.037 0.000 0.805 46 A HN 0.560 nan 8.150 nan 0.000 0.449 47 A N 0.091 122.938 122.820 0.045 0.000 1.933 47 A HA -0.085 4.236 4.320 0.001 0.000 0.218 47 A C 2.079 179.811 177.584 0.247 0.000 1.175 47 A CA 1.496 53.589 52.037 0.093 0.000 0.628 47 A CB -0.533 18.598 19.000 0.219 0.000 0.814 47 A HN 0.525 nan 8.150 nan 0.000 0.444 48 I N -0.638 120.091 120.570 0.266 0.000 2.202 48 I HA -0.203 3.967 4.170 0.001 0.000 0.242 48 I C 2.560 178.859 176.117 0.305 0.000 1.091 48 I CA 1.737 63.262 61.300 0.376 0.000 1.368 48 I CB -0.810 37.355 38.000 0.275 0.000 1.058 48 I HN 0.237 nan 8.210 nan 0.000 0.410 49 T N 0.010 114.679 114.554 0.191 0.000 2.720 49 T HA -0.252 4.099 4.350 0.001 0.000 0.268 49 T C 1.765 176.536 174.700 0.119 0.000 1.037 49 T CA 1.595 63.784 62.100 0.147 0.000 1.144 49 T CB -0.447 68.485 68.868 0.105 0.000 0.864 49 T HN 0.317 nan 8.240 nan 0.000 0.444 50 Y N 0.596 120.845 120.300 -0.084 0.000 2.133 50 Y HA -0.118 4.432 4.550 0.001 0.000 0.287 50 Y C 2.043 177.801 175.900 -0.236 0.000 1.134 50 Y CA 1.043 59.012 58.100 -0.219 0.000 1.133 50 Y CB -0.399 37.810 38.460 -0.419 0.000 0.987 50 Y HN 0.193 nan 8.280 nan 0.000 0.502 51 Y N -1.951 118.278 120.300 -0.117 0.000 2.337 51 Y HA -0.054 4.496 4.550 0.001 0.000 0.293 51 Y C 1.541 176.985 175.900 -0.759 0.000 1.123 51 Y CA 1.305 59.083 58.100 -0.537 0.000 1.201 51 Y CB -0.437 37.581 38.460 -0.737 0.000 1.011 51 Y HN 0.130 nan 8.280 nan 0.000 0.545 52 F N -2.378 117.694 119.950 0.203 0.000 2.581 52 F HA 0.522 5.050 4.527 0.001 0.000 0.278 52 F C 1.565 177.430 175.800 0.108 0.000 1.000 52 F CA 0.575 58.663 58.000 0.146 0.000 1.230 52 F CB 0.007 39.107 39.000 0.167 0.000 1.008 52 F HN -0.018 nan 8.300 nan 0.000 0.695 53 G N 0.361 109.327 108.800 0.277 0.000 2.456 53 G HA2 -0.070 3.891 3.960 0.001 0.000 0.204 53 G HA3 -0.070 3.891 3.960 0.001 0.000 0.204 53 G C -0.175 174.840 174.900 0.192 0.000 1.193 53 G CA -0.370 44.840 45.100 0.182 0.000 1.220 53 G HN 0.568 nan 8.290 nan 0.000 0.565 54 S N 0.413 116.211 115.700 0.163 0.000 2.617 54 S HA 0.459 4.929 4.470 0.001 0.000 0.259 54 S C 1.454 176.170 174.600 0.194 0.000 1.301 54 S CA 0.889 59.178 58.200 0.150 0.000 0.984 54 S CB 1.566 64.834 63.200 0.113 0.000 0.954 54 S HN 1.099 nan 8.310 nan 0.000 0.572 55 K N 0.365 120.878 120.400 0.188 0.000 2.057 55 K HA -0.158 4.163 4.320 0.001 0.000 0.207 55 K C 1.710 178.480 176.600 0.282 0.000 1.049 55 K CA 1.788 58.240 56.287 0.275 0.000 0.931 55 K CB -0.356 32.293 32.500 0.248 0.000 0.714 55 K HN 0.659 nan 8.250 nan 0.000 0.440 56 E N 1.028 121.323 120.200 0.158 0.000 2.153 56 E HA -0.156 4.195 4.350 0.001 0.000 0.194 56 E C 1.584 178.280 176.600 0.160 0.000 0.988 56 E CA 1.277 57.736 56.400 0.099 0.000 0.811 56 E CB -0.107 29.620 29.700 0.045 0.000 0.746 56 E HN 0.363 nan 8.360 nan 0.000 0.466 57 D N -0.261 120.246 120.400 0.179 0.000 2.117 57 D HA -0.109 4.532 4.640 0.001 0.000 0.198 57 D C 1.892 178.321 176.300 0.214 0.000 0.982 57 D CA 0.534 54.653 54.000 0.198 0.000 0.828 57 D CB -0.141 40.789 40.800 0.217 0.000 0.967 57 D HN 0.116 nan 8.370 nan 0.000 0.464 58 L N 0.048 121.408 121.223 0.229 0.000 2.093 58 L HA -0.159 4.182 4.340 0.001 0.000 0.208 58 L C 2.200 179.188 176.870 0.196 0.000 1.085 58 L CA 1.438 56.343 54.840 0.107 0.000 0.755 58 L CB -0.787 41.384 42.059 0.186 0.000 0.904 58 L HN 0.002 nan 8.230 nan 0.000 0.435 59 Y N -0.818 119.528 120.300 0.075 0.000 2.145 59 Y HA -0.264 4.286 4.550 0.001 0.000 0.286 59 Y C 2.336 178.247 175.900 0.018 0.000 1.145 59 Y CA 2.041 60.004 58.100 -0.228 0.000 1.148 59 Y CB -0.176 37.941 38.460 -0.572 0.000 0.981 59 Y HN 0.253 nan 8.280 nan 0.000 0.507 60 L N 0.075 121.414 121.223 0.192 0.000 2.201 60 L HA -0.012 4.328 4.340 0.001 0.000 0.212 60 L C 2.360 179.266 176.870 0.061 0.000 1.105 60 L CA 1.775 56.700 54.840 0.141 0.000 0.775 60 L CB -0.983 41.172 42.059 0.161 0.000 0.913 60 L HN 0.271 nan 8.230 nan 0.000 0.440 61 A N -1.927 120.922 122.820 0.048 0.000 2.014 61 A HA -0.177 4.144 4.320 0.001 0.000 0.218 61 A C 2.343 179.904 177.584 -0.039 0.000 1.163 61 A CA 1.471 53.530 52.037 0.037 0.000 0.652 61 A CB -1.226 17.769 19.000 -0.009 0.000 0.808 61 A HN 0.563 nan 8.150 nan 0.000 0.449 62 C N -1.101 118.104 119.300 -0.157 0.000 2.440 62 C HA 0.115 4.576 4.460 0.001 0.000 0.278 62 C C 3.273 178.042 174.990 -0.368 0.000 1.295 62 C CA 0.672 59.512 59.018 -0.297 0.000 1.738 62 C CB -1.183 26.284 27.740 -0.456 0.000 1.987 62 C HN 0.708 nan 8.230 nan 0.000 0.492 63 A N 0.044 122.650 122.820 -0.356 0.000 1.898 63 A HA -0.230 4.090 4.320 0.001 0.000 0.216 63 A C 2.081 179.627 177.584 -0.062 0.000 1.181 63 A CA 2.039 53.945 52.037 -0.218 0.000 0.620 63 A CB -0.671 18.326 19.000 -0.005 0.000 0.819 63 A HN 0.557 nan 8.150 nan 0.000 0.442 64 Q N -1.211 118.589 119.800 0.001 0.000 2.084 64 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 64 Q C 1.732 177.761 176.000 0.049 0.000 0.978 64 Q CA 2.136 57.961 55.803 0.038 0.000 0.844 64 Q CB -0.576 28.210 28.738 0.079 0.000 0.898 64 Q HN 0.760 nan 8.270 nan 0.000 0.426 65 W N 0.030 121.285 121.300 -0.074 0.000 2.363 65 W HA -0.084 4.576 4.660 0.001 0.000 0.296 65 W C 1.544 178.051 176.519 -0.021 0.000 1.212 65 W CA 1.524 58.839 57.345 -0.049 0.000 1.260 65 W CB -0.148 29.251 29.460 -0.102 0.000 1.131 65 W HN 0.177 nan 8.180 nan 0.000 0.530 66 I N 0.490 121.091 120.570 0.051 0.000 2.315 66 I HA -0.273 3.897 4.170 0.001 0.000 0.248 66 I C 2.595 178.664 176.117 -0.079 0.000 1.117 66 I CA 1.308 62.585 61.300 -0.038 0.000 1.404 66 I CB -0.994 37.009 38.000 0.006 0.000 1.071 66 I HN 0.076 nan 8.210 nan 0.000 0.419 67 A N 0.658 123.436 122.820 -0.070 0.000 1.877 67 A HA -0.224 4.096 4.320 0.001 0.000 0.216 67 A C 1.952 179.477 177.584 -0.097 0.000 1.186 67 A CA 1.978 53.979 52.037 -0.060 0.000 0.620 67 A CB -0.559 18.412 19.000 -0.048 0.000 0.822 67 A HN 0.324 nan 8.150 nan 0.000 0.443 68 D N -0.990 119.318 120.400 -0.154 0.000 2.097 68 D HA -0.139 4.501 4.640 0.001 0.000 0.195 68 D C 1.630 177.779 176.300 -0.252 0.000 0.989 68 D CA 1.328 55.217 54.000 -0.185 0.000 0.827 68 D CB -0.523 40.157 40.800 -0.200 0.000 0.966 68 D HN 0.448 nan 8.370 nan 0.000 0.456 69 F N 1.297 120.883 119.950 -0.607 0.000 2.026 69 F HA -0.221 4.307 4.527 0.001 0.000 0.296 69 F C 2.070 177.697 175.800 -0.288 0.000 1.133 69 F CA 1.108 58.736 58.000 -0.620 0.000 1.188 69 F CB -0.426 37.927 39.000 -1.078 0.000 0.968 69 F HN -0.141 nan 8.300 nan 0.000 0.476 70 L N 0.964 122.107 121.223 -0.134 0.000 2.042 70 L HA -0.131 4.209 4.340 0.001 0.000 0.210 70 L C 2.844 179.721 176.870 0.012 0.000 1.076 70 L CA 2.026 56.853 54.840 -0.021 0.000 0.749 70 L CB -2.017 40.127 42.059 0.142 0.000 0.893 70 L HN 0.371 nan 8.230 nan 0.000 0.432 71 G N -1.326 107.452 108.800 -0.037 0.000 2.440 71 G HA2 -0.335 3.625 3.960 0.001 0.000 0.218 71 G HA3 -0.335 3.625 3.960 0.001 0.000 0.218 71 G C 1.592 176.462 174.900 -0.050 0.000 1.154 71 G CA 0.985 46.080 45.100 -0.008 0.000 0.767 71 G HN 0.397 nan 8.290 nan 0.000 0.552 72 E N 0.938 121.038 120.200 -0.167 0.000 2.047 72 E HA -0.071 4.280 4.350 0.001 0.000 0.191 72 E C 2.463 178.906 176.600 -0.262 0.000 0.987 72 E CA 1.012 57.292 56.400 -0.201 0.000 0.799 72 E CB -0.194 29.358 29.700 -0.247 0.000 0.752 72 E HN 0.212 nan 8.360 nan 0.000 0.449 73 K N -0.503 119.644 120.400 -0.422 0.000 2.113 73 K HA -0.149 4.172 4.320 0.001 0.000 0.208 73 K C 1.648 177.931 176.600 -0.528 0.000 1.047 73 K CA 1.162 57.109 56.287 -0.566 0.000 0.928 73 K CB -0.326 31.691 32.500 -0.805 0.000 0.716 73 K HN 0.261 nan 8.250 nan 0.000 0.446 74 F N 0.290 120.209 119.950 -0.052 0.000 2.695 74 F HA 0.197 4.725 4.527 0.001 0.000 0.303 74 F C 2.189 178.024 175.800 0.059 0.000 1.091 74 F CA -0.282 57.780 58.000 0.104 0.000 1.300 74 F CB -0.003 39.037 39.000 0.065 0.000 1.071 74 F HN -0.068 nan 8.300 nan 0.000 0.578 75 R N 1.390 121.934 120.500 0.072 0.000 2.080 75 R HA -0.141 4.199 4.340 0.001 0.000 0.236 75 R C -0.730 175.558 176.300 -0.021 0.000 1.137 75 R CA 1.883 57.999 56.100 0.027 0.000 0.943 75 R CB -1.349 28.931 30.300 -0.032 0.000 0.846 75 R HN 0.095 nan 8.270 nan 0.000 0.431 76 P HA -0.193 nan 4.420 nan 0.000 0.216 76 P C 0.653 177.826 177.300 -0.213 0.000 1.154 76 P CA 1.469 64.432 63.100 -0.228 0.000 0.865 76 P CB -0.197 31.273 31.700 -0.384 0.000 0.789 77 H N -1.189 117.890 119.070 0.015 0.000 2.389 77 H HA 0.052 4.608 4.556 0.001 0.000 0.299 77 H C 1.938 177.287 175.328 0.035 0.000 1.081 77 H CA 1.508 57.583 56.048 0.045 0.000 1.345 77 H CB -0.772 29.069 29.762 0.131 0.000 1.393 77 H HN 0.101 nan 8.280 nan 0.000 0.520 78 A N 1.417 124.326 122.820 0.149 0.000 1.898 78 A HA -0.152 4.168 4.320 0.001 0.000 0.216 78 A C 2.291 179.891 177.584 0.026 0.000 1.181 78 A CA 1.387 53.465 52.037 0.069 0.000 0.620 78 A CB -0.284 18.774 19.000 0.096 0.000 0.819 78 A HN 0.430 nan 8.150 nan 0.000 0.442 79 E N -0.410 119.799 120.200 0.015 0.000 2.106 79 E HA -0.191 4.159 4.350 0.001 0.000 0.192 79 E C 2.043 178.638 176.600 -0.008 0.000 0.984 79 E CA 1.269 57.667 56.400 -0.003 0.000 0.806 79 E CB -0.133 29.553 29.700 -0.023 0.000 0.750 79 E HN 0.642 nan 8.360 nan 0.000 0.458 80 K N 0.772 121.165 120.400 -0.012 0.000 2.097 80 K HA -0.088 4.232 4.320 0.001 0.000 0.205 80 K C 2.089 178.680 176.600 -0.014 0.000 1.050 80 K CA 1.001 57.276 56.287 -0.019 0.000 0.938 80 K CB -0.017 32.473 32.500 -0.017 0.000 0.718 80 K HN 0.072 nan 8.250 nan 0.000 0.442 81 A N 1.103 123.937 122.820 0.024 0.000 1.929 81 A HA -0.134 4.187 4.320 0.001 0.000 0.216 81 A C 1.788 179.439 177.584 0.112 0.000 1.176 81 A CA 1.317 53.391 52.037 0.062 0.000 0.628 81 A CB -0.336 18.731 19.000 0.113 0.000 0.816 81 A HN 0.401 nan 8.150 nan 0.000 0.444 82 E N -0.352 119.893 120.200 0.075 0.000 2.077 82 E HA -0.183 4.168 4.350 0.001 0.000 0.193 82 E C 2.285 178.918 176.600 0.054 0.000 0.989 82 E CA 1.081 57.535 56.400 0.090 0.000 0.800 82 E CB -0.156 29.571 29.700 0.046 0.000 0.746 82 E HN 0.508 nan 8.360 nan 0.000 0.452 83 R N 0.441 120.942 120.500 0.001 0.000 2.120 83 R HA -0.084 4.257 4.340 0.001 0.000 0.234 83 R C 2.504 178.760 176.300 -0.073 0.000 1.123 83 R CA 0.630 56.714 56.100 -0.026 0.000 0.975 83 R CB -0.254 30.025 30.300 -0.035 0.000 0.866 83 R HN 0.237 nan 8.270 nan 0.000 0.446 84 L N 0.021 121.150 121.223 -0.156 0.000 2.027 84 L HA -0.062 4.279 4.340 0.001 0.000 0.206 84 L C 0.612 177.248 176.870 -0.390 0.000 1.074 84 L CA 1.316 55.953 54.840 -0.338 0.000 0.745 84 L CB 0.061 41.781 42.059 -0.566 0.000 0.898 84 L HN 0.075 nan 8.230 nan 0.000 0.433 85 F N -0.882 119.063 119.950 -0.007 0.000 2.913 85 F HA 0.095 4.623 4.527 0.001 0.000 0.306 85 F C 1.557 177.355 175.800 -0.004 0.000 1.205 85 F CA -0.062 57.935 58.000 -0.004 0.000 1.359 85 F CB 0.229 39.224 39.000 -0.008 0.000 1.260 85 F HN -0.034 nan 8.300 nan 0.000 0.545 86 S N -0.634 115.108 115.700 0.069 0.000 2.604 86 S HA 0.201 4.671 4.470 0.001 0.000 0.235 86 S C 0.430 175.046 174.600 0.028 0.000 1.043 86 S CA -0.138 58.091 58.200 0.049 0.000 0.997 86 S CB 0.218 63.430 63.200 0.020 0.000 0.956 86 S HN 0.400 nan 8.310 nan 0.000 0.535 87 Q N 1.473 121.280 119.800 0.012 0.000 2.257 87 Q HA 0.435 4.775 4.340 0.001 0.000 0.262 87 Q C -1.894 174.119 176.000 0.021 0.000 0.997 87 Q CA -2.029 53.777 55.803 0.004 0.000 0.873 87 Q CB 1.025 29.750 28.738 -0.021 0.000 1.312 87 Q HN 0.077 nan 8.270 nan 0.000 0.450 88 P HA -0.015 nan 4.420 nan 0.000 0.224 88 P C -0.249 177.063 177.300 0.020 0.000 1.157 88 P CA 0.439 63.554 63.100 0.025 0.000 0.799 88 P CB 0.211 31.922 31.700 0.017 0.000 0.809 89 A N 2.403 125.227 122.820 0.006 0.000 2.522 89 A HA 0.324 4.644 4.320 0.001 0.000 0.256 89 A C -2.063 175.520 177.584 -0.002 0.000 1.086 89 A CA -0.766 51.270 52.037 -0.002 0.000 0.763 89 A CB -1.050 17.944 19.000 -0.011 0.000 1.024 89 A HN 0.137 nan 8.150 nan 0.000 0.502 90 P HA 0.278 nan 4.420 nan 0.000 0.276 90 P C -0.792 176.506 177.300 -0.004 0.000 1.243 90 P CA 0.202 63.309 63.100 0.011 0.000 0.768 90 P CB 0.777 32.484 31.700 0.011 0.000 0.856 91 D N 2.232 122.626 120.400 -0.010 0.000 2.656 91 D HA 0.092 4.733 4.640 0.001 0.000 0.303 91 D C 1.047 177.358 176.300 0.019 0.000 1.199 91 D CA -0.419 53.573 54.000 -0.014 0.000 0.797 91 D CB 0.100 40.871 40.800 -0.048 0.000 1.170 91 D HN 0.091 nan 8.370 nan 0.000 0.509 92 R N 0.795 121.321 120.500 0.043 0.000 2.133 92 R HA -0.190 4.151 4.340 0.001 0.000 0.247 92 R C 0.917 177.367 176.300 0.251 0.000 1.151 92 R CA 1.897 58.057 56.100 0.100 0.000 0.971 92 R CB 0.194 30.476 30.300 -0.030 0.000 0.866 92 R HN 0.128 nan 8.270 nan 0.000 0.447 93 D N -1.046 119.461 120.400 0.178 0.000 2.347 93 D HA 0.066 4.706 4.640 0.001 0.000 0.213 93 D C 1.395 177.759 176.300 0.106 0.000 0.985 93 D CA 0.823 54.942 54.000 0.199 0.000 0.879 93 D CB 0.288 41.167 40.800 0.132 0.000 0.919 93 D HN 0.406 nan 8.370 nan 0.000 0.526 94 A N -0.164 122.693 122.820 0.061 0.000 1.970 94 A HA -0.004 4.316 4.320 0.001 0.000 0.216 94 A C 2.110 179.696 177.584 0.004 0.000 1.170 94 A CA 0.484 52.523 52.037 0.002 0.000 0.645 94 A CB -0.413 18.553 19.000 -0.056 0.000 0.816 94 A HN 0.263 nan 8.150 nan 0.000 0.447 95 I N -0.784 119.824 120.570 0.063 0.000 2.202 95 I HA -0.230 3.941 4.170 0.001 0.000 0.242 95 I C 2.678 178.832 176.117 0.061 0.000 1.091 95 I CA 1.638 63.009 61.300 0.118 0.000 1.368 95 I CB -0.322 37.850 38.000 0.286 0.000 1.058 95 I HN 0.379 nan 8.210 nan 0.000 0.410 96 R N 1.097 121.599 120.500 0.003 0.000 2.127 96 R HA -0.242 4.099 4.340 0.001 0.000 0.238 96 R C 2.101 178.340 176.300 -0.102 0.000 1.134 96 R CA 1.720 57.676 56.100 -0.241 0.000 0.975 96 R CB -0.085 29.978 30.300 -0.395 0.000 0.865 96 R HN 0.210 nan 8.270 nan 0.000 0.447 97 E N 0.518 120.703 120.200 -0.025 0.000 2.077 97 E HA -0.137 4.214 4.350 0.001 0.000 0.193 97 E C 1.913 178.522 176.600 0.016 0.000 0.989 97 E CA 1.224 57.625 56.400 0.002 0.000 0.800 97 E CB -0.109 29.598 29.700 0.012 0.000 0.746 97 E HN 0.363 nan 8.360 nan 0.000 0.452 98 L N -0.119 121.115 121.223 0.019 0.000 2.056 98 L HA -0.156 4.184 4.340 0.001 0.000 0.207 98 L C 2.322 179.204 176.870 0.019 0.000 1.078 98 L CA 0.930 55.796 54.840 0.043 0.000 0.749 98 L CB -0.372 41.722 42.059 0.058 0.000 0.901 98 L HN 0.208 nan 8.230 nan 0.000 0.433 99 I N -0.645 119.920 120.570 -0.007 0.000 2.127 99 I HA -0.337 3.834 4.170 0.001 0.000 0.241 99 I C 2.394 178.494 176.117 -0.027 0.000 1.075 99 I CA 1.246 62.526 61.300 -0.034 0.000 1.334 99 I CB -0.284 37.671 38.000 -0.075 0.000 1.040 99 I HN 0.182 nan 8.210 nan 0.000 0.405 100 L N -0.142 121.070 121.223 -0.018 0.000 2.079 100 L HA -0.209 4.131 4.340 0.001 0.000 0.210 100 L C 2.260 179.206 176.870 0.127 0.000 1.081 100 L CA 1.556 56.422 54.840 0.044 0.000 0.752 100 L CB -0.899 41.178 42.059 0.030 0.000 0.896 100 L HN 0.233 nan 8.230 nan 0.000 0.433 101 L N -0.760 120.505 121.223 0.071 0.000 2.141 101 L HA -0.054 4.286 4.340 0.001 0.000 0.209 101 L C 2.423 179.251 176.870 -0.069 0.000 1.094 101 L CA 1.802 56.674 54.840 0.053 0.000 0.763 101 L CB -0.846 41.275 42.059 0.103 0.000 0.908 101 L HN 0.191 nan 8.230 nan 0.000 0.437 102 A N -1.624 121.113 122.820 -0.139 0.000 1.897 102 A HA -0.181 4.140 4.320 0.001 0.000 0.215 102 A C 2.370 179.941 177.584 -0.021 0.000 1.181 102 A CA 1.524 53.426 52.037 -0.225 0.000 0.620 102 A CB -1.316 17.592 19.000 -0.153 0.000 0.821 102 A HN 0.571 nan 8.150 nan 0.000 0.443 103 C N -0.572 118.738 119.300 0.017 0.000 2.429 103 C HA -0.061 4.400 4.460 0.001 0.000 0.277 103 C C 2.675 177.727 174.990 0.102 0.000 1.262 103 C CA 1.299 60.359 59.018 0.069 0.000 1.733 103 C CB -0.961 26.825 27.740 0.077 0.000 2.010 103 C HN 0.724 nan 8.230 nan 0.000 0.483 104 K N 1.248 121.707 120.400 0.099 0.000 2.009 104 K HA -0.219 4.101 4.320 0.001 0.000 0.210 104 K C 1.936 178.472 176.600 -0.107 0.000 1.049 104 K CA 2.072 58.292 56.287 -0.112 0.000 0.929 104 K CB -0.384 31.854 32.500 -0.436 0.000 0.714 104 K HN 0.369 nan 8.250 nan 0.000 0.440 105 N N 0.579 119.234 118.700 -0.074 0.000 2.104 105 N HA -0.151 4.590 4.740 0.001 0.000 0.190 105 N C 1.771 177.271 175.510 -0.017 0.000 1.024 105 N CA 1.606 54.609 53.050 -0.079 0.000 0.853 105 N CB -0.082 38.347 38.487 -0.097 0.000 1.008 105 N HN 0.239 nan 8.380 nan 0.000 0.424 106 M N -0.345 119.328 119.600 0.122 0.000 2.086 106 M HA -0.098 4.382 4.480 0.001 0.000 0.261 106 M C 1.955 178.309 176.300 0.090 0.000 1.067 106 M CA 1.263 56.685 55.300 0.203 0.000 1.116 106 M CB -0.223 32.491 32.600 0.190 0.000 1.348 106 M HN 0.169 nan 8.290 nan 0.000 0.407 107 I N -0.221 120.373 120.570 0.041 0.000 2.226 107 I HA -0.330 3.840 4.170 0.001 0.000 0.245 107 I C 2.431 178.512 176.117 -0.061 0.000 1.100 107 I CA 0.958 62.248 61.300 -0.016 0.000 1.374 107 I CB -0.328 37.657 38.000 -0.025 0.000 1.057 107 I HN 0.350 nan 8.210 nan 0.000 0.413 108 M N -0.322 119.238 119.600 -0.067 0.000 2.086 108 M HA -0.191 4.289 4.480 0.001 0.000 0.261 108 M C 2.427 178.713 176.300 -0.023 0.000 1.067 108 M CA 1.755 57.011 55.300 -0.074 0.000 1.116 108 M CB -1.238 31.305 32.600 -0.094 0.000 1.348 108 M HN 0.206 nan 8.290 nan 0.000 0.407 109 L N 0.354 121.582 121.223 0.008 0.000 2.042 109 L HA -0.105 4.236 4.340 0.001 0.000 0.210 109 L C 2.066 178.995 176.870 0.099 0.000 1.076 109 L CA 1.544 56.428 54.840 0.075 0.000 0.749 109 L CB -0.787 41.334 42.059 0.103 0.000 0.893 109 L HN 0.259 nan 8.230 nan 0.000 0.432 110 L N -0.990 120.278 121.223 0.075 0.000 2.645 110 L HA 0.022 4.363 4.340 0.001 0.000 0.235 110 L C 0.878 177.759 176.870 0.018 0.000 1.150 110 L CA 0.700 55.587 54.840 0.077 0.000 0.911 110 L CB -0.916 41.196 42.059 0.088 0.000 1.077 110 L HN 0.390 nan 8.230 nan 0.000 0.438 111 T N -4.917 109.626 114.554 -0.018 0.000 3.288 111 T HA 0.253 4.604 4.350 0.001 0.000 0.293 111 T C 0.299 175.071 174.700 0.120 0.000 1.008 111 T CA -0.456 61.611 62.100 -0.055 0.000 0.929 111 T CB 0.190 68.885 68.868 -0.289 0.000 1.152 111 T HN 0.190 nan 8.240 nan 0.000 0.517 112 Q N 0.856 120.728 119.800 0.120 0.000 2.333 112 Q HA 0.416 4.757 4.340 0.001 0.000 0.267 112 Q C 0.186 176.263 176.000 0.127 0.000 1.012 112 Q CA -0.672 55.201 55.803 0.117 0.000 0.824 112 Q CB 2.318 31.112 28.738 0.093 0.000 1.290 112 Q HN 0.310 nan 8.270 nan 0.000 0.449 113 E N 1.248 121.516 120.200 0.112 0.000 2.338 113 E HA -0.221 4.130 4.350 0.001 0.000 0.197 113 E C 0.690 177.327 176.600 0.062 0.000 1.007 113 E CA 0.867 57.321 56.400 0.090 0.000 0.849 113 E CB 0.186 29.925 29.700 0.066 0.000 0.774 113 E HN 0.656 nan 8.360 nan 0.000 0.506 114 D N 0.729 121.166 120.400 0.060 0.000 2.158 114 D HA -0.153 4.487 4.640 0.001 0.000 0.197 114 D C 1.815 178.129 176.300 0.023 0.000 0.995 114 D CA 1.914 55.939 54.000 0.042 0.000 0.846 114 D CB 0.056 40.897 40.800 0.068 0.000 0.941 114 D HN 0.237 nan 8.370 nan 0.000 0.456 115 T N -3.135 111.454 114.554 0.059 0.000 3.134 115 T HA 0.192 4.543 4.350 0.001 0.000 0.260 115 T C 1.668 176.412 174.700 0.074 0.000 1.027 115 T CA -0.110 62.023 62.100 0.055 0.000 0.913 115 T CB 0.190 69.133 68.868 0.125 0.000 1.046 115 T HN -0.072 nan 8.240 nan 0.000 0.553 116 V N 2.562 122.519 119.914 0.071 0.000 2.407 116 V HA -0.148 3.972 4.120 0.001 0.000 0.248 116 V C 2.451 178.586 176.094 0.069 0.000 1.055 116 V CA 1.641 63.990 62.300 0.081 0.000 1.049 116 V CB -0.610 31.258 31.823 0.076 0.000 0.662 116 V HN 0.553 nan 8.190 nan 0.000 0.455 117 N N -0.070 118.653 118.700 0.038 0.000 2.331 117 N HA -0.050 4.690 4.740 0.001 0.000 0.180 117 N C 1.709 177.271 175.510 0.087 0.000 1.019 117 N CA 0.921 53.996 53.050 0.043 0.000 0.881 117 N CB -0.205 38.276 38.487 -0.012 0.000 0.972 117 N HN 0.491 nan 8.380 nan 0.000 0.435 118 L N 0.355 121.621 121.223 0.071 0.000 2.093 118 L HA -0.053 4.287 4.340 0.001 0.000 0.208 118 L C 1.896 178.874 176.870 0.179 0.000 1.085 118 L CA 1.040 55.947 54.840 0.110 0.000 0.755 118 L CB -0.143 41.975 42.059 0.100 0.000 0.904 118 L HN -0.015 nan 8.230 nan 0.000 0.435 119 S N -0.083 115.711 115.700 0.156 0.000 2.371 119 S HA -0.132 4.338 4.470 0.001 0.000 0.224 119 S C 1.821 176.517 174.600 0.160 0.000 1.029 119 S CA 1.164 59.462 58.200 0.162 0.000 0.978 119 S CB -0.091 63.193 63.200 0.139 0.000 0.833 119 S HN 0.417 nan 8.310 nan 0.000 0.466 120 K N 0.395 120.880 120.400 0.142 0.000 2.032 120 K HA -0.107 4.214 4.320 0.001 0.000 0.209 120 K C 1.842 178.534 176.600 0.154 0.000 1.048 120 K CA 1.410 57.766 56.287 0.116 0.000 0.927 120 K CB -0.342 32.207 32.500 0.083 0.000 0.712 120 K HN 0.303 nan 8.250 nan 0.000 0.441 121 F N 1.934 121.917 119.950 0.055 0.000 2.102 121 F HA -0.200 4.328 4.527 0.001 0.000 0.298 121 F C 1.953 177.799 175.800 0.077 0.000 1.105 121 F CA 1.212 59.243 58.000 0.052 0.000 1.239 121 F CB -0.014 38.992 39.000 0.010 0.000 0.991 121 F HN -0.112 nan 8.300 nan 0.000 0.474 122 I N -0.522 120.293 120.570 0.409 0.000 2.252 122 I HA -0.226 3.945 4.170 0.001 0.000 0.245 122 I C 2.500 178.736 176.117 0.199 0.000 1.102 122 I CA 1.211 62.713 61.300 0.338 0.000 1.385 122 I CB -1.785 36.396 38.000 0.303 0.000 1.064 122 I HN 0.089 nan 8.210 nan 0.000 0.414 123 S N 0.609 116.396 115.700 0.144 0.000 2.365 123 S HA -0.238 4.233 4.470 0.001 0.000 0.225 123 S C 2.136 176.756 174.600 0.033 0.000 1.039 123 S CA 1.536 59.785 58.200 0.082 0.000 1.033 123 S CB -0.373 62.869 63.200 0.069 0.000 0.887 123 S HN 0.398 nan 8.310 nan 0.000 0.447 124 R N 1.163 121.669 120.500 0.010 0.000 2.073 124 R HA -0.100 4.240 4.340 0.001 0.000 0.234 124 R C 1.939 178.213 176.300 -0.043 0.000 1.134 124 R CA 1.416 57.495 56.100 -0.035 0.000 0.952 124 R CB -0.213 30.043 30.300 -0.073 0.000 0.850 124 R HN 0.292 nan 8.270 nan 0.000 0.433 125 E N 0.425 120.610 120.200 -0.026 0.000 2.204 125 E HA -0.221 4.129 4.350 0.001 0.000 0.195 125 E C 1.900 178.460 176.600 -0.066 0.000 0.990 125 E CA 1.002 57.415 56.400 0.022 0.000 0.821 125 E CB -0.023 29.787 29.700 0.182 0.000 0.750 125 E HN 0.341 nan 8.360 nan 0.000 0.477 126 Q N 0.360 120.113 119.800 -0.078 0.000 2.124 126 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 126 Q C 1.900 177.790 176.000 -0.183 0.000 0.977 126 Q CA 1.004 56.679 55.803 -0.213 0.000 0.850 126 Q CB 0.029 28.728 28.738 -0.066 0.000 0.901 126 Q HN 0.251 nan 8.270 nan 0.000 0.429 127 L N -1.359 119.802 121.223 -0.103 0.000 2.607 127 L HA 0.265 4.606 4.340 0.001 0.000 0.228 127 L C 0.426 177.246 176.870 -0.083 0.000 1.123 127 L CA 0.064 54.852 54.840 -0.086 0.000 0.890 127 L CB 0.569 42.596 42.059 -0.054 0.000 1.103 127 L HN -0.078 nan 8.230 nan 0.000 0.468 128 S N 0.058 115.708 115.700 -0.085 0.000 2.605 128 S HA 0.305 4.775 4.470 0.001 0.000 0.142 128 S C -2.528 172.039 174.600 -0.055 0.000 1.452 128 S CA -0.909 57.249 58.200 -0.069 0.000 1.240 128 S CB 0.395 63.558 63.200 -0.062 0.000 1.538 128 S HN -0.142 nan 8.310 nan 0.000 0.394 129 P HA 0.183 nan 4.420 nan 0.000 0.264 129 P C -0.137 177.188 177.300 0.041 0.000 1.179 129 P CA 0.526 63.621 63.100 -0.008 0.000 0.763 129 P CB 0.732 32.395 31.700 -0.061 0.000 0.806 130 T N 0.327 114.952 114.554 0.118 0.000 2.831 130 T HA 0.230 4.581 4.350 0.001 0.000 0.287 130 T C 1.284 176.071 174.700 0.144 0.000 1.070 130 T CA -0.168 61.992 62.100 0.100 0.000 1.010 130 T CB 0.938 69.871 68.868 0.108 0.000 1.264 130 T HN 0.310 nan 8.240 nan 0.000 0.532 131 S N 0.221 115.991 115.700 0.117 0.000 2.469 131 S HA -0.045 4.426 4.470 0.001 0.000 0.238 131 S C 2.140 176.827 174.600 0.144 0.000 0.998 131 S CA 0.906 59.172 58.200 0.111 0.000 0.957 131 S CB -0.592 62.660 63.200 0.088 0.000 0.764 131 S HN 0.728 nan 8.310 nan 0.000 0.514 132 A N 1.191 124.141 122.820 0.216 0.000 1.877 132 A HA -0.029 4.291 4.320 0.001 0.000 0.216 132 A C 2.017 179.719 177.584 0.198 0.000 1.186 132 A CA 1.447 53.634 52.037 0.250 0.000 0.620 132 A CB -1.268 17.972 19.000 0.400 0.000 0.822 132 A HN 0.641 nan 8.150 nan 0.000 0.443 133 Y N 0.148 120.543 120.300 0.159 0.000 2.181 133 Y HA -0.257 4.293 4.550 0.001 0.000 0.288 133 Y C 2.606 178.583 175.900 0.128 0.000 1.146 133 Y CA 2.411 60.594 58.100 0.138 0.000 1.164 133 Y CB -0.276 38.234 38.460 0.084 0.000 0.982 133 Y HN 0.391 nan 8.280 nan 0.000 0.515 134 Q N 0.756 120.572 119.800 0.027 0.000 2.096 134 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 134 Q C 2.301 178.272 176.000 -0.048 0.000 0.982 134 Q CA 2.087 57.886 55.803 -0.008 0.000 0.850 134 Q CB -0.688 28.088 28.738 0.064 0.000 0.901 134 Q HN 0.725 nan 8.270 nan 0.000 0.422 135 L N -0.898 120.311 121.223 -0.023 0.000 1.970 135 L HA -0.187 4.154 4.340 0.001 0.000 0.212 135 L C 2.007 178.838 176.870 -0.066 0.000 1.071 135 L CA 1.528 56.358 54.840 -0.016 0.000 0.751 135 L CB -0.384 41.687 42.059 0.020 0.000 0.889 135 L HN 0.154 nan 8.230 nan 0.000 0.432 136 V N -0.364 119.480 119.914 -0.116 0.000 2.407 136 V HA -0.330 3.790 4.120 0.001 0.000 0.248 136 V C 2.542 178.514 176.094 -0.203 0.000 1.055 136 V CA 2.048 64.263 62.300 -0.141 0.000 1.049 136 V CB -1.110 30.638 31.823 -0.124 0.000 0.662 136 V HN 0.617 nan 8.190 nan 0.000 0.455 137 H N 0.743 119.539 119.070 -0.457 0.000 2.293 137 H HA -0.143 4.414 4.556 0.001 0.000 0.300 137 H C 2.359 177.591 175.328 -0.160 0.000 1.082 137 H CA 2.193 58.023 56.048 -0.364 0.000 1.308 137 H CB 0.208 29.696 29.762 -0.458 0.000 1.375 137 H HN 0.562 nan 8.280 nan 0.000 0.495 138 E N 0.214 120.406 120.200 -0.012 0.000 2.072 138 E HA -0.195 4.156 4.350 0.001 0.000 0.191 138 E C 2.400 178.955 176.600 -0.074 0.000 0.985 138 E CA 0.856 57.245 56.400 -0.018 0.000 0.801 138 E CB -0.062 29.651 29.700 0.021 0.000 0.750 138 E HN 0.527 nan 8.360 nan 0.000 0.452 139 Q N 0.149 119.906 119.800 -0.071 0.000 2.137 139 Q HA -0.091 4.249 4.340 0.001 0.000 0.198 139 Q C 1.633 177.585 176.000 -0.080 0.000 0.960 139 Q CA 1.150 56.916 55.803 -0.063 0.000 0.847 139 Q CB 0.570 29.280 28.738 -0.045 0.000 0.915 139 Q HN 0.118 nan 8.270 nan 0.000 0.448 140 V N -1.106 118.742 119.914 -0.109 0.000 3.141 140 V HA -0.004 4.116 4.120 0.001 0.000 0.225 140 V C 1.749 177.753 176.094 -0.151 0.000 1.352 140 V CA 0.122 62.362 62.300 -0.101 0.000 1.316 140 V CB 0.018 31.808 31.823 -0.054 0.000 1.126 140 V HN 0.210 nan 8.190 nan 0.000 0.493 141 I N 1.104 121.556 120.570 -0.196 0.000 2.202 141 I HA -0.211 3.960 4.170 0.001 0.000 0.242 141 I C 2.313 178.239 176.117 -0.317 0.000 1.091 141 I CA 2.224 63.398 61.300 -0.209 0.000 1.368 141 I CB -0.276 37.642 38.000 -0.136 0.000 1.058 141 I HN 0.397 nan 8.210 nan 0.000 0.410 142 D N 0.932 120.970 120.400 -0.603 0.000 2.104 142 D HA -0.127 4.514 4.640 0.001 0.000 0.194 142 D C -0.533 175.625 176.300 -0.237 0.000 0.994 142 D CA 1.647 55.352 54.000 -0.491 0.000 0.830 142 D CB -0.973 39.544 40.800 -0.472 0.000 0.959 142 D HN 0.134 nan 8.370 nan 0.000 0.452 143 P HA -0.077 nan 4.420 nan 0.000 0.216 143 P C 1.623 178.760 177.300 -0.272 0.000 1.153 143 P CA 0.718 63.641 63.100 -0.294 0.000 0.848 143 P CB -0.027 31.534 31.700 -0.232 0.000 0.787 144 L N -1.190 119.942 121.223 -0.152 0.000 2.027 144 L HA -0.145 4.196 4.340 0.001 0.000 0.206 144 L C 2.394 179.225 176.870 -0.065 0.000 1.074 144 L CA 1.991 56.763 54.840 -0.113 0.000 0.745 144 L CB -1.530 40.386 42.059 -0.239 0.000 0.898 144 L HN -0.007 nan 8.230 nan 0.000 0.433 145 H N -1.587 117.406 119.070 -0.127 0.000 2.387 145 H HA -0.136 4.420 4.556 0.001 0.000 0.299 145 H C 1.908 177.218 175.328 -0.030 0.000 1.090 145 H CA 2.095 58.109 56.048 -0.056 0.000 1.332 145 H CB 0.151 29.903 29.762 -0.017 0.000 1.386 145 H HN 0.356 nan 8.280 nan 0.000 0.516 146 T N -0.915 113.701 114.554 0.103 0.000 2.737 146 T HA -0.157 4.194 4.350 0.001 0.000 0.265 146 T C 1.566 176.300 174.700 0.058 0.000 1.038 146 T CA 1.635 63.765 62.100 0.051 0.000 1.144 146 T CB -0.406 68.421 68.868 -0.068 0.000 0.866 146 T HN 0.585 nan 8.240 nan 0.000 0.434 147 H N -0.095 118.970 119.070 -0.007 0.000 2.387 147 H HA -0.015 4.542 4.556 0.001 0.000 0.299 147 H C 2.225 177.539 175.328 -0.024 0.000 1.090 147 H CA 0.873 56.910 56.048 -0.019 0.000 1.332 147 H CB -0.064 29.689 29.762 -0.016 0.000 1.386 147 H HN 0.083 nan 8.280 nan 0.000 0.516 148 L N 0.330 121.597 121.223 0.073 0.000 2.056 148 L HA -0.148 4.193 4.340 0.001 0.000 0.207 148 L C 2.192 179.059 176.870 -0.004 0.000 1.078 148 L CA 1.695 56.526 54.840 -0.015 0.000 0.749 148 L CB -0.531 41.450 42.059 -0.130 0.000 0.901 148 L HN 0.149 nan 8.230 nan 0.000 0.433 149 T N -0.639 113.921 114.554 0.009 0.000 2.788 149 T HA -0.171 4.180 4.350 0.001 0.000 0.268 149 T C 1.993 176.727 174.700 0.057 0.000 1.044 149 T CA 1.527 63.656 62.100 0.047 0.000 1.139 149 T CB -0.210 68.721 68.868 0.105 0.000 0.867 149 T HN 0.346 nan 8.240 nan 0.000 0.454 150 R N 0.421 120.956 120.500 0.058 0.000 2.092 150 R HA 0.106 4.446 4.340 0.001 0.000 0.231 150 R C 2.449 178.766 176.300 0.029 0.000 1.119 150 R CA 0.894 57.013 56.100 0.031 0.000 0.970 150 R CB -0.474 29.840 30.300 0.024 0.000 0.864 150 R HN 0.348 nan 8.270 nan 0.000 0.440 151 L N 0.100 121.358 121.223 0.058 0.000 2.056 151 L HA -0.167 4.174 4.340 0.001 0.000 0.207 151 L C 2.365 179.313 176.870 0.128 0.000 1.078 151 L CA 1.021 55.927 54.840 0.111 0.000 0.749 151 L CB -0.428 41.696 42.059 0.108 0.000 0.901 151 L HN 0.036 nan 8.230 nan 0.000 0.433 152 V N 0.105 120.071 119.914 0.087 0.000 2.295 152 V HA -0.302 3.818 4.120 0.001 0.000 0.246 152 V C 2.768 178.937 176.094 0.125 0.000 1.049 152 V CA 1.832 64.192 62.300 0.100 0.000 1.024 152 V CB -0.906 30.952 31.823 0.058 0.000 0.648 152 V HN 0.485 nan 8.190 nan 0.000 0.447 153 A N 0.037 122.910 122.820 0.087 0.000 1.883 153 A HA -0.168 4.152 4.320 0.001 0.000 0.217 153 A C 2.414 180.041 177.584 0.071 0.000 1.186 153 A CA 2.301 54.378 52.037 0.068 0.000 0.624 153 A CB -0.834 18.194 19.000 0.047 0.000 0.822 153 A HN 0.590 nan 8.150 nan 0.000 0.444 154 A N -1.900 120.970 122.820 0.084 0.000 1.930 154 A HA -0.056 4.264 4.320 0.001 0.000 0.217 154 A C 2.137 179.801 177.584 0.133 0.000 1.175 154 A CA 1.610 53.703 52.037 0.093 0.000 0.627 154 A CB -0.715 18.346 19.000 0.100 0.000 0.815 154 A HN 0.707 nan 8.150 nan 0.000 0.443 155 Y N 1.625 121.965 120.300 0.068 0.000 2.133 155 Y HA -0.181 4.370 4.550 0.001 0.000 0.287 155 Y C 2.773 178.698 175.900 0.042 0.000 1.134 155 Y CA 2.440 60.579 58.100 0.065 0.000 1.133 155 Y CB -0.466 38.035 38.460 0.069 0.000 0.987 155 Y HN 0.395 nan 8.280 nan 0.000 0.502 156 T N -2.602 112.019 114.554 0.112 0.000 3.148 156 T HA 0.202 4.552 4.350 0.001 0.000 0.253 156 T C 1.417 176.097 174.700 -0.033 0.000 1.134 156 T CA 0.490 62.599 62.100 0.015 0.000 1.051 156 T CB -0.765 68.147 68.868 0.075 0.000 0.959 156 T HN 0.739 nan 8.240 nan 0.000 0.525 157 G N 0.405 109.192 108.800 -0.021 0.000 2.272 157 G HA2 -0.214 3.747 3.960 0.001 0.000 0.280 157 G HA3 -0.214 3.747 3.960 0.001 0.000 0.280 157 G C 0.124 175.021 174.900 -0.005 0.000 1.067 157 G CA -0.150 44.937 45.100 -0.020 0.000 0.902 157 G HN 0.714 nan 8.290 nan 0.000 0.500 158 C N -0.529 118.778 119.300 0.011 0.000 2.803 158 C HA 0.697 5.158 4.460 0.001 0.000 0.389 158 C C 0.139 175.142 174.990 0.022 0.000 1.433 158 C CA -0.992 58.036 59.018 0.016 0.000 1.714 158 C CB 1.635 29.388 27.740 0.022 0.000 2.106 158 C HN 0.556 nan 8.230 nan 0.000 0.480 159 D N 0.940 121.357 120.400 0.027 0.000 2.313 159 D HA 0.327 4.967 4.640 0.001 0.000 0.239 159 D C 0.598 176.920 176.300 0.037 0.000 1.142 159 D CA 0.097 54.113 54.000 0.026 0.000 0.847 159 D CB 1.516 42.330 40.800 0.024 0.000 1.082 159 D HN 0.653 nan 8.370 nan 0.000 0.480 160 A N 3.631 126.469 122.820 0.031 0.000 1.978 160 A HA -0.223 4.097 4.320 0.001 0.000 0.220 160 A C 1.626 179.238 177.584 0.046 0.000 1.170 160 A CA 1.224 53.285 52.037 0.040 0.000 0.636 160 A CB -0.089 18.927 19.000 0.026 0.000 0.810 160 A HN 0.404 nan 8.150 nan 0.000 0.448 161 N N 0.435 119.156 118.700 0.034 0.000 2.412 161 N HA -0.008 4.733 4.740 0.001 0.000 0.184 161 N C 0.080 175.611 175.510 0.036 0.000 1.101 161 N CA 0.180 53.249 53.050 0.032 0.000 0.881 161 N CB -0.201 38.298 38.487 0.020 0.000 0.969 161 N HN 0.464 nan 8.380 nan 0.000 0.459 162 D N 0.550 120.976 120.400 0.042 0.000 2.458 162 D HA -0.013 4.628 4.640 0.001 0.000 0.243 162 D C 0.745 177.076 176.300 0.052 0.000 1.146 162 D CA 0.457 54.484 54.000 0.045 0.000 0.877 162 D CB 1.077 41.910 40.800 0.054 0.000 1.176 162 D HN 0.057 nan 8.370 nan 0.000 0.461 163 T N 4.534 119.109 114.554 0.036 0.000 2.737 163 T HA -0.204 4.147 4.350 0.001 0.000 0.269 163 T C 1.886 176.609 174.700 0.038 0.000 1.040 163 T CA 1.266 63.383 62.100 0.028 0.000 1.142 163 T CB 0.034 68.907 68.868 0.008 0.000 0.861 163 T HN 0.479 nan 8.240 nan 0.000 0.456 164 R N 0.195 120.726 120.500 0.052 0.000 2.096 164 R HA 0.054 4.395 4.340 0.001 0.000 0.235 164 R C 2.471 178.881 176.300 0.183 0.000 1.127 164 R CA 1.068 57.209 56.100 0.068 0.000 0.968 164 R CB -0.254 30.115 30.300 0.116 0.000 0.861 164 R HN 0.256 nan 8.270 nan 0.000 0.440 165 M N 0.447 120.162 119.600 0.192 0.000 2.175 165 M HA -0.067 4.413 4.480 0.001 0.000 0.264 165 M C 2.193 178.605 176.300 0.188 0.000 1.063 165 M CA 1.488 56.916 55.300 0.214 0.000 1.119 165 M CB -0.428 32.250 32.600 0.130 0.000 1.377 165 M HN 0.134 nan 8.290 nan 0.000 0.415 166 I N -0.440 120.217 120.570 0.145 0.000 2.226 166 I HA -0.330 3.841 4.170 0.001 0.000 0.245 166 I C 2.221 178.454 176.117 0.193 0.000 1.100 166 I CA 1.019 62.424 61.300 0.175 0.000 1.374 166 I CB -0.416 37.652 38.000 0.114 0.000 1.057 166 I HN 0.224 nan 8.210 nan 0.000 0.413 167 L N -0.360 120.921 121.223 0.097 0.000 2.056 167 L HA -0.216 4.125 4.340 0.001 0.000 0.207 167 L C 2.583 179.482 176.870 0.050 0.000 1.078 167 L CA 1.504 56.371 54.840 0.045 0.000 0.749 167 L CB -0.834 41.179 42.059 -0.077 0.000 0.901 167 L HN 0.279 nan 8.230 nan 0.000 0.433 168 H N -0.907 118.218 119.070 0.092 0.000 2.321 168 H HA -0.155 4.402 4.556 0.001 0.000 0.300 168 H C 2.348 177.714 175.328 0.063 0.000 1.087 168 H CA 2.063 58.153 56.048 0.069 0.000 1.319 168 H CB -0.057 29.738 29.762 0.056 0.000 1.379 168 H HN 0.197 nan 8.280 nan 0.000 0.501 169 T N -0.478 114.194 114.554 0.198 0.000 2.746 169 T HA -0.216 4.135 4.350 0.001 0.000 0.267 169 T C 1.874 176.599 174.700 0.041 0.000 1.039 169 T CA 1.412 63.556 62.100 0.074 0.000 1.142 169 T CB -0.329 68.550 68.868 0.019 0.000 0.866 169 T HN 0.532 nan 8.240 nan 0.000 0.444 170 H N 0.914 120.032 119.070 0.081 0.000 2.353 170 H HA 0.005 4.562 4.556 0.001 0.000 0.300 170 H C 2.426 177.800 175.328 0.075 0.000 1.090 170 H CA 1.534 57.664 56.048 0.136 0.000 1.327 170 H CB -0.155 29.743 29.762 0.227 0.000 1.383 170 H HN 0.361 nan 8.280 nan 0.000 0.508 171 A N 1.029 123.909 122.820 0.101 0.000 1.902 171 A HA -0.143 4.178 4.320 0.001 0.000 0.217 171 A C 2.501 180.087 177.584 0.005 0.000 1.181 171 A CA 1.214 53.277 52.037 0.044 0.000 0.623 171 A CB -0.792 18.245 19.000 0.062 0.000 0.818 171 A HN 0.357 nan 8.150 nan 0.000 0.443 172 L N -0.287 120.950 121.223 0.023 0.000 1.989 172 L HA -0.136 4.205 4.340 0.001 0.000 0.211 172 L C 2.432 179.286 176.870 -0.026 0.000 1.071 172 L CA 1.658 56.506 54.840 0.014 0.000 0.749 172 L CB -0.642 41.428 42.059 0.017 0.000 0.890 172 L HN 0.419 nan 8.230 nan 0.000 0.431 173 L N -1.155 120.016 121.223 -0.087 0.000 2.187 173 L HA -0.169 4.171 4.340 0.001 0.000 0.213 173 L C 2.365 179.180 176.870 -0.092 0.000 1.100 173 L CA 1.065 55.838 54.840 -0.111 0.000 0.765 173 L CB -1.051 40.896 42.059 -0.187 0.000 0.904 173 L HN 0.463 nan 8.230 nan 0.000 0.437 174 G N -0.608 108.119 108.800 -0.120 0.000 2.448 174 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 174 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 174 G C 1.401 176.292 174.900 -0.016 0.000 1.127 174 G CA 0.390 45.439 45.100 -0.084 0.000 0.766 174 G HN 0.424 nan 8.290 nan 0.000 0.552 175 E N 0.078 120.293 120.200 0.025 0.000 2.106 175 E HA -0.075 4.275 4.350 0.001 0.000 0.192 175 E C 2.716 179.418 176.600 0.171 0.000 0.984 175 E CA 0.911 57.367 56.400 0.093 0.000 0.806 175 E CB -0.112 29.666 29.700 0.129 0.000 0.750 175 E HN 0.369 nan 8.360 nan 0.000 0.458 176 V N 1.256 121.244 119.914 0.123 0.000 2.323 176 V HA -0.213 3.907 4.120 0.001 0.000 0.244 176 V C 2.184 178.389 176.094 0.185 0.000 1.041 176 V CA 1.208 63.603 62.300 0.158 0.000 1.025 176 V CB -0.307 31.563 31.823 0.078 0.000 0.656 176 V HN 0.166 nan 8.190 nan 0.000 0.451 177 L N 0.614 121.895 121.223 0.095 0.000 2.275 177 L HA 0.020 4.361 4.340 0.001 0.000 0.215 177 L C 2.564 179.468 176.870 0.057 0.000 1.119 177 L CA 1.677 56.566 54.840 0.081 0.000 0.790 177 L CB -1.482 40.602 42.059 0.041 0.000 0.919 177 L HN 0.282 nan 8.230 nan 0.000 0.443 178 A N -0.651 122.163 122.820 -0.011 0.000 1.958 178 A HA -0.244 4.076 4.320 0.001 0.000 0.221 178 A C 2.093 179.497 177.584 -0.299 0.000 1.178 178 A CA 1.889 53.805 52.037 -0.201 0.000 0.642 178 A CB -0.936 17.842 19.000 -0.371 0.000 0.816 178 A HN 0.387 nan 8.150 nan 0.000 0.453 179 F N -1.074 118.903 119.950 0.044 0.000 2.456 179 F HA 0.039 4.567 4.527 0.001 0.000 0.298 179 F C 2.346 178.227 175.800 0.135 0.000 1.104 179 F CA 1.320 59.366 58.000 0.077 0.000 1.435 179 F CB -0.070 38.905 39.000 -0.042 0.000 1.078 179 F HN 0.220 nan 8.300 nan 0.000 0.546 180 R N 0.912 121.536 120.500 0.207 0.000 2.087 180 R HA 0.112 4.452 4.340 0.001 0.000 0.216 180 R C 1.765 178.154 176.300 0.147 0.000 1.114 180 R CA 1.253 57.473 56.100 0.200 0.000 1.002 180 R CB -0.943 29.452 30.300 0.159 0.000 0.903 180 R HN 0.262 nan 8.270 nan 0.000 0.445 181 L N -0.330 120.949 121.223 0.093 0.000 2.201 181 L HA 0.117 4.458 4.340 0.001 0.000 0.212 181 L C 1.365 178.256 176.870 0.036 0.000 1.105 181 L CA 1.339 56.214 54.840 0.058 0.000 0.775 181 L CB -0.306 41.775 42.059 0.035 0.000 0.913 181 L HN 0.429 nan 8.230 nan 0.000 0.440 182 G N -0.800 108.010 108.800 0.016 0.000 4.222 182 G HA2 0.072 4.033 3.960 0.001 0.000 0.301 182 G HA3 0.072 4.033 3.960 0.001 0.000 0.301 182 G C 1.072 176.004 174.900 0.054 0.000 1.171 182 G CA -0.372 44.725 45.100 -0.004 0.000 0.937 182 G HN 0.084 nan 8.290 nan 0.000 0.557 183 K N 0.542 121.021 120.400 0.132 0.000 1.987 183 K HA -0.205 4.115 4.320 0.001 0.000 0.216 183 K C 2.108 178.775 176.600 0.112 0.000 1.051 183 K CA 1.967 58.389 56.287 0.226 0.000 0.942 183 K CB 0.014 32.663 32.500 0.249 0.000 0.722 183 K HN 0.216 nan 8.250 nan 0.000 0.444 184 E N 0.057 120.290 120.200 0.056 0.000 2.118 184 E HA -0.166 4.185 4.350 0.001 0.000 0.195 184 E C 1.871 178.471 176.600 -0.001 0.000 0.992 184 E CA 2.037 58.445 56.400 0.013 0.000 0.804 184 E CB -0.379 29.327 29.700 0.010 0.000 0.741 184 E HN 0.552 nan 8.360 nan 0.000 0.458 185 T N -1.266 113.288 114.554 0.001 0.000 2.857 185 T HA -0.115 4.235 4.350 0.001 0.000 0.266 185 T C 1.863 176.544 174.700 -0.031 0.000 1.048 185 T CA 1.121 63.208 62.100 -0.020 0.000 1.139 185 T CB -0.299 68.552 68.868 -0.028 0.000 0.874 185 T HN 0.174 nan 8.240 nan 0.000 0.455 186 I N 0.562 121.129 120.570 -0.004 0.000 2.500 186 I HA 0.219 4.390 4.170 0.001 0.000 0.252 186 I C 2.076 178.163 176.117 -0.051 0.000 1.142 186 I CA 0.689 61.987 61.300 -0.004 0.000 1.451 186 I CB -0.393 37.678 38.000 0.117 0.000 1.093 186 I HN 0.310 nan 8.210 nan 0.000 0.430 187 L N -0.786 120.418 121.223 -0.032 0.000 2.056 187 L HA -0.170 4.171 4.340 0.001 0.000 0.207 187 L C 2.436 179.254 176.870 -0.086 0.000 1.078 187 L CA 1.121 55.911 54.840 -0.083 0.000 0.749 187 L CB -0.535 41.448 42.059 -0.128 0.000 0.901 187 L HN 0.236 nan 8.230 nan 0.000 0.433 188 L N -0.900 120.283 121.223 -0.065 0.000 2.056 188 L HA -0.149 4.192 4.340 0.001 0.000 0.207 188 L C 2.903 179.725 176.870 -0.081 0.000 1.078 188 L CA 0.902 55.708 54.840 -0.057 0.000 0.749 188 L CB -0.515 41.521 42.059 -0.038 0.000 0.901 188 L HN 0.241 nan 8.230 nan 0.000 0.433 189 R N -0.054 120.387 120.500 -0.099 0.000 2.096 189 R HA -0.114 4.226 4.340 0.001 0.000 0.235 189 R C 2.254 178.447 176.300 -0.178 0.000 1.127 189 R CA 1.948 57.980 56.100 -0.113 0.000 0.968 189 R CB -0.933 29.306 30.300 -0.101 0.000 0.861 189 R HN 0.508 nan 8.270 nan 0.000 0.440 190 T N -3.712 110.659 114.554 -0.305 0.000 3.067 190 T HA 0.148 4.498 4.350 0.001 0.000 0.257 190 T C 1.437 175.911 174.700 -0.377 0.000 1.105 190 T CA 0.840 62.622 62.100 -0.531 0.000 1.104 190 T CB 0.368 68.462 68.868 -1.290 0.000 0.925 190 T HN 0.384 nan 8.240 nan 0.000 0.498 191 G N 0.519 109.207 108.800 -0.187 0.000 2.179 191 G HA2 -0.197 3.764 3.960 0.001 0.000 0.260 191 G HA3 -0.197 3.764 3.960 0.001 0.000 0.260 191 G C -0.106 174.868 174.900 0.124 0.000 0.977 191 G CA -0.125 44.960 45.100 -0.025 0.000 0.641 191 G HN 0.498 nan 8.290 nan 0.000 0.533 192 W N 0.883 122.170 121.300 -0.023 0.000 2.216 192 W HA 0.435 5.096 4.660 0.001 0.000 0.326 192 W C -0.633 175.830 176.519 -0.094 0.000 1.319 192 W CA -1.554 55.763 57.345 -0.047 0.000 1.213 192 W CB 0.170 29.600 29.460 -0.050 0.000 1.171 192 W HN 0.067 nan 8.180 nan 0.000 0.557 193 P HA -0.122 nan 4.420 nan 0.000 0.222 193 P C -0.183 177.099 177.300 -0.029 0.000 1.153 193 P CA 1.526 64.646 63.100 0.035 0.000 0.798 193 P CB 0.803 32.518 31.700 0.025 0.000 0.796 194 Q N -2.763 117.004 119.800 -0.055 0.000 2.874 194 Q HA 0.321 4.661 4.340 0.001 0.000 0.303 194 Q C -1.351 174.545 176.000 -0.174 0.000 0.876 194 Q CA -0.894 54.803 55.803 -0.176 0.000 0.765 194 Q CB -0.049 28.644 28.738 -0.075 0.000 1.478 194 Q HN -0.228 nan 8.270 nan 0.000 0.434 195 F N 1.352 121.343 119.950 0.068 0.000 2.375 195 F HA 0.588 5.115 4.527 0.001 0.000 0.313 195 F C 0.474 176.221 175.800 -0.089 0.000 1.176 195 F CA 0.645 58.633 58.000 -0.020 0.000 1.142 195 F CB 0.672 39.698 39.000 0.043 0.000 1.275 195 F HN 0.819 nan 8.300 nan 0.000 0.544 196 D N -2.011 118.433 120.400 0.073 0.000 2.779 196 D HA 0.198 4.839 4.640 0.001 0.000 0.331 196 D C 0.322 176.583 176.300 -0.065 0.000 1.331 196 D CA -0.601 53.387 54.000 -0.020 0.000 0.866 196 D CB 0.443 41.195 40.800 -0.079 0.000 1.409 196 D HN 0.277 nan 8.370 nan 0.000 0.486 197 E N -0.133 120.024 120.200 -0.071 0.000 2.049 197 E HA -0.233 4.117 4.350 0.001 0.000 0.198 197 E C 1.688 178.224 176.600 -0.106 0.000 1.007 197 E CA 2.426 58.777 56.400 -0.082 0.000 0.809 197 E CB -0.062 29.598 29.700 -0.068 0.000 0.749 197 E HN 0.611 nan 8.360 nan 0.000 0.450 198 E N 0.078 120.204 120.200 -0.124 0.000 2.150 198 E HA -0.206 4.145 4.350 0.001 0.000 0.193 198 E C 1.915 178.401 176.600 -0.191 0.000 0.985 198 E CA 1.071 57.391 56.400 -0.133 0.000 0.814 198 E CB -0.191 29.433 29.700 -0.125 0.000 0.752 198 E HN 0.130 nan 8.360 nan 0.000 0.466 199 K N 0.860 121.071 120.400 -0.315 0.000 2.062 199 K HA 0.018 4.338 4.320 0.001 0.000 0.205 199 K C 2.288 178.751 176.600 -0.229 0.000 1.051 199 K CA 1.100 57.081 56.287 -0.510 0.000 0.941 199 K CB -0.136 31.801 32.500 -0.939 0.000 0.719 199 K HN 0.188 nan 8.250 nan 0.000 0.440 200 A N 1.358 124.070 122.820 -0.181 0.000 2.019 200 A HA -0.194 4.126 4.320 0.001 0.000 0.219 200 A C 2.036 179.551 177.584 -0.115 0.000 1.164 200 A CA 1.651 53.578 52.037 -0.183 0.000 0.644 200 A CB -0.308 18.593 19.000 -0.165 0.000 0.805 200 A HN 0.254 nan 8.150 nan 0.000 0.449 201 E N 0.437 120.588 120.200 -0.082 0.000 2.072 201 E HA -0.108 4.243 4.350 0.001 0.000 0.191 201 E C 1.812 178.432 176.600 0.033 0.000 0.985 201 E CA 1.193 57.588 56.400 -0.009 0.000 0.801 201 E CB -0.464 29.219 29.700 -0.029 0.000 0.750 201 E HN 0.564 nan 8.360 nan 0.000 0.452 202 L N 0.089 121.308 121.223 -0.006 0.000 2.046 202 L HA -0.134 4.206 4.340 0.001 0.000 0.208 202 L C 2.542 179.385 176.870 -0.044 0.000 1.077 202 L CA 1.120 55.972 54.840 0.020 0.000 0.747 202 L CB -0.370 41.758 42.059 0.116 0.000 0.896 202 L HN 0.231 nan 8.230 nan 0.000 0.432 203 I N -1.282 119.212 120.570 -0.126 0.000 2.163 203 I HA -0.377 3.794 4.170 0.001 0.000 0.243 203 I C 2.556 178.524 176.117 -0.248 0.000 1.085 203 I CA 1.515 62.580 61.300 -0.392 0.000 1.347 203 I CB -0.456 37.124 38.000 -0.700 0.000 1.044 203 I HN 0.221 nan 8.210 nan 0.000 0.408 204 Y N 1.842 121.999 120.300 -0.238 0.000 2.165 204 Y HA -0.317 4.234 4.550 0.001 0.000 0.286 204 Y C 2.598 178.416 175.900 -0.137 0.000 1.155 204 Y CA 1.747 59.747 58.100 -0.168 0.000 1.164 204 Y CB -0.508 37.875 38.460 -0.127 0.000 0.978 204 Y HN 0.198 nan 8.280 nan 0.000 0.513 205 Q N -0.871 118.798 119.800 -0.219 0.000 2.124 205 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 205 Q C 2.097 177.931 176.000 -0.277 0.000 0.977 205 Q CA 2.147 57.781 55.803 -0.282 0.000 0.850 205 Q CB -0.200 28.476 28.738 -0.104 0.000 0.901 205 Q HN 0.481 nan 8.270 nan 0.000 0.429 206 T N 0.421 114.830 114.554 -0.242 0.000 2.643 206 T HA -0.121 4.229 4.350 0.001 0.000 0.264 206 T C 2.042 176.470 174.700 -0.453 0.000 1.045 206 T CA 1.407 63.329 62.100 -0.298 0.000 1.155 206 T CB -0.386 68.343 68.868 -0.230 0.000 0.863 206 T HN 0.040 nan 8.240 nan 0.000 0.420 207 V N 1.728 121.434 119.914 -0.348 0.000 2.332 207 V HA -0.212 3.908 4.120 0.001 0.000 0.248 207 V C 2.829 178.778 176.094 -0.242 0.000 1.055 207 V CA 2.108 64.254 62.300 -0.256 0.000 1.038 207 V CB -1.263 30.492 31.823 -0.114 0.000 0.651 207 V HN 0.552 nan 8.190 nan 0.000 0.450 208 T N -1.138 113.198 114.554 -0.364 0.000 2.759 208 T HA -0.277 4.073 4.350 0.001 0.000 0.269 208 T C 1.977 176.539 174.700 -0.230 0.000 1.042 208 T CA 1.798 63.676 62.100 -0.370 0.000 1.140 208 T CB -0.614 67.869 68.868 -0.641 0.000 0.864 208 T HN 0.684 nan 8.240 nan 0.000 0.455 209 C N 1.425 120.603 119.300 -0.203 0.000 2.413 209 C HA -0.151 4.310 4.460 0.001 0.000 0.277 209 C C 2.509 177.520 174.990 0.035 0.000 1.228 209 C CA 1.106 60.075 59.018 -0.082 0.000 1.731 209 C CB -1.417 26.298 27.740 -0.041 0.000 2.042 209 C HN 0.682 nan 8.230 nan 0.000 0.468 210 H N -0.033 118.983 119.070 -0.090 0.000 2.353 210 H HA -0.084 4.473 4.556 0.001 0.000 0.300 210 H C 2.265 177.543 175.328 -0.085 0.000 1.090 210 H CA 1.799 57.808 56.048 -0.064 0.000 1.327 210 H CB -0.126 29.619 29.762 -0.029 0.000 1.383 210 H HN 0.483 nan 8.280 nan 0.000 0.508 211 I N 1.003 121.588 120.570 0.024 0.000 2.163 211 I HA -0.272 3.899 4.170 0.001 0.000 0.243 211 I C 1.935 177.974 176.117 -0.130 0.000 1.085 211 I CA 1.161 62.428 61.300 -0.055 0.000 1.347 211 I CB -0.209 37.736 38.000 -0.092 0.000 1.044 211 I HN 0.233 nan 8.210 nan 0.000 0.408 212 D N 0.941 121.230 120.400 -0.184 0.000 2.104 212 D HA -0.151 4.489 4.640 0.001 0.000 0.194 212 D C 2.355 178.431 176.300 -0.373 0.000 0.994 212 D CA 1.248 55.045 54.000 -0.338 0.000 0.830 212 D CB -0.350 40.269 40.800 -0.301 0.000 0.959 212 D HN 0.273 nan 8.370 nan 0.000 0.452 213 L N 0.306 121.421 121.223 -0.180 0.000 2.046 213 L HA -0.149 4.192 4.340 0.001 0.000 0.208 213 L C 2.474 179.312 176.870 -0.054 0.000 1.077 213 L CA 0.821 55.600 54.840 -0.102 0.000 0.747 213 L CB -0.313 41.718 42.059 -0.046 0.000 0.896 213 L HN 0.058 nan 8.230 nan 0.000 0.432 214 I N -0.583 119.959 120.570 -0.045 0.000 2.286 214 I HA -0.278 3.892 4.170 0.001 0.000 0.245 214 I C 2.423 178.549 176.117 0.014 0.000 1.104 214 I CA 1.054 62.349 61.300 -0.009 0.000 1.397 214 I CB -0.216 37.787 38.000 0.004 0.000 1.072 214 I HN 0.188 nan 8.210 nan 0.000 0.417 215 L N 0.007 121.228 121.223 -0.003 0.000 2.079 215 L HA -0.261 4.080 4.340 0.001 0.000 0.210 215 L C 2.560 179.628 176.870 0.331 0.000 1.081 215 L CA 1.686 56.595 54.840 0.114 0.000 0.752 215 L CB -0.873 41.163 42.059 -0.038 0.000 0.896 215 L HN 0.380 nan 8.230 nan 0.000 0.433 216 H N -1.354 117.794 119.070 0.129 0.000 2.395 216 H HA -0.054 4.503 4.556 0.001 0.000 0.299 216 H C 2.258 177.618 175.328 0.052 0.000 1.070 216 H CA 0.511 56.628 56.048 0.115 0.000 1.356 216 H CB 0.026 29.840 29.762 0.086 0.000 1.401 216 H HN 0.388 nan 8.280 nan 0.000 0.524 217 G N 0.479 109.373 108.800 0.156 0.000 2.484 217 G HA2 -0.124 3.836 3.960 0.001 0.000 0.218 217 G HA3 -0.124 3.836 3.960 0.001 0.000 0.218 217 G C 1.523 176.445 174.900 0.036 0.000 1.130 217 G CA 0.252 45.397 45.100 0.075 0.000 0.784 217 G HN 0.222 nan 8.290 nan 0.000 0.543 218 L N 0.401 121.641 121.223 0.027 0.000 2.354 218 L HA 0.091 4.431 4.340 0.001 0.000 0.212 218 L C 1.066 177.929 176.870 -0.011 0.000 1.091 218 L CA 0.078 54.894 54.840 -0.040 0.000 0.828 218 L CB -0.540 41.444 42.059 -0.127 0.000 0.973 218 L HN -0.050 nan 8.230 nan 0.000 0.461 219 T N 1.815 116.389 114.554 0.035 0.000 2.704 219 T HA -0.062 4.289 4.350 0.001 0.000 0.271 219 T C 0.434 175.117 174.700 -0.028 0.000 1.000 219 T CA 0.279 62.373 62.100 -0.010 0.000 1.216 219 T CB 0.239 69.079 68.868 -0.047 0.000 0.961 219 T HN 0.077 nan 8.240 nan 0.000 0.515 220 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 220 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 220 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 220 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 220 Q HN 0.000 nan 8.270 nan 0.000 0.481