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 3fk6_1_A DATA FIRST_RESID 4 DATA SEQUENCE LDKSKVINSA LELLNEVGIE GLTTRKLAQK LGVEQPTLYW HVKNKRALLD DATA SEQUENCE ALAVEILARH KDYSLPAAGE SWQSFLRNNA MSFRRALLRY RDGAKVHLGT DATA SEQUENCE RPDEKQYDTV ETQLRFMTEN GFSLRDGLYA ILAVIHFTLG AVLEQQEHTA DATA SEQUENCE ALXXXXXXXX XNLPPLLREA LQIMDSDDGE QAFLHGLESL IRGFEVQLTA DATA SEQUENCE LLQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.847 176.870 -0.038 0.000 1.165 4 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 4 L CB 0.000 41.951 42.059 -0.180 0.000 0.961 5 D N -0.711 119.679 120.400 -0.017 0.000 2.450 5 D HA 0.545 5.183 4.640 -0.003 0.000 0.238 5 D C 0.355 176.673 176.300 0.031 0.000 1.020 5 D CA -0.740 53.291 54.000 0.051 0.000 1.010 5 D CB 1.412 42.242 40.800 0.049 0.000 1.342 5 D HN 0.647 nan 8.370 nan 0.000 0.530 6 K N 0.095 120.538 120.400 0.072 0.000 1.998 6 K HA -0.273 4.045 4.320 -0.003 0.000 0.228 6 K C 2.102 178.709 176.600 0.012 0.000 1.053 6 K CA 2.563 58.878 56.287 0.047 0.000 0.988 6 K CB -0.716 31.810 32.500 0.044 0.000 0.735 6 K HN 0.610 nan 8.250 nan 0.000 0.448 7 S N 0.857 116.563 115.700 0.009 0.000 2.400 7 S HA -0.295 4.173 4.470 -0.003 0.000 0.234 7 S C 2.285 176.882 174.600 -0.006 0.000 1.049 7 S CA 2.250 60.450 58.200 0.000 0.000 1.039 7 S CB -0.829 62.373 63.200 0.003 0.000 0.856 7 S HN 0.465 nan 8.310 nan 0.000 0.465 8 K N 1.630 122.024 120.400 -0.011 0.000 1.984 8 K HA 0.164 4.482 4.320 -0.003 0.000 0.209 8 K C 2.480 179.061 176.600 -0.031 0.000 1.046 8 K CA 1.556 57.831 56.287 -0.021 0.000 0.934 8 K CB -1.669 30.813 32.500 -0.030 0.000 0.717 8 K HN 0.379 nan 8.250 nan 0.000 0.438 9 V N 1.491 121.378 119.914 -0.044 0.000 2.233 9 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 9 V C 2.529 178.602 176.094 -0.034 0.000 1.050 9 V CA 1.818 64.088 62.300 -0.050 0.000 1.010 9 V CB -0.523 31.267 31.823 -0.054 0.000 0.637 9 V HN 0.512 nan 8.190 nan 0.000 0.444 10 I N 0.699 121.254 120.570 -0.026 0.000 2.118 10 I HA -0.287 3.881 4.170 -0.003 0.000 0.241 10 I C 2.401 178.491 176.117 -0.045 0.000 1.070 10 I CA 2.301 63.580 61.300 -0.034 0.000 1.327 10 I CB -1.611 36.373 38.000 -0.027 0.000 1.034 10 I HN 0.457 nan 8.210 nan 0.000 0.405 11 N N 0.739 119.422 118.700 -0.028 0.000 2.166 11 N HA -0.176 4.562 4.740 -0.003 0.000 0.186 11 N C 1.989 177.488 175.510 -0.018 0.000 1.019 11 N CA 1.928 54.968 53.050 -0.017 0.000 0.856 11 N CB -0.032 38.457 38.487 0.003 0.000 0.993 11 N HN 0.425 nan 8.380 nan 0.000 0.426 12 S N -0.669 115.019 115.700 -0.020 0.000 2.383 12 S HA 0.028 4.496 4.470 -0.003 0.000 0.227 12 S C 2.128 176.713 174.600 -0.026 0.000 1.026 12 S CA 0.814 59.003 58.200 -0.018 0.000 0.981 12 S CB -0.654 62.534 63.200 -0.020 0.000 0.818 12 S HN 0.407 nan 8.310 nan 0.000 0.472 13 A N 2.309 125.106 122.820 -0.039 0.000 1.877 13 A HA 0.145 4.463 4.320 -0.003 0.000 0.216 13 A C 2.312 179.854 177.584 -0.069 0.000 1.186 13 A CA 1.359 53.367 52.037 -0.048 0.000 0.620 13 A CB -0.920 18.049 19.000 -0.052 0.000 0.822 13 A HN 0.511 nan 8.150 nan 0.000 0.443 14 L N -0.839 120.319 121.223 -0.109 0.000 2.083 14 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 14 L C 2.684 179.520 176.870 -0.056 0.000 1.083 14 L CA 1.812 56.538 54.840 -0.189 0.000 0.752 14 L CB -0.485 41.384 42.059 -0.317 0.000 0.899 14 L HN 0.578 nan 8.230 nan 0.000 0.433 15 E N 0.278 120.472 120.200 -0.010 0.000 2.077 15 E HA -0.263 4.085 4.350 -0.003 0.000 0.193 15 E C 2.194 178.805 176.600 0.018 0.000 0.989 15 E CA 1.089 57.506 56.400 0.028 0.000 0.800 15 E CB 0.032 29.745 29.700 0.022 0.000 0.746 15 E HN 0.260 nan 8.360 nan 0.000 0.452 16 L N 0.995 122.217 121.223 -0.001 0.000 2.093 16 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 16 L C 2.260 179.131 176.870 0.002 0.000 1.085 16 L CA 1.214 56.053 54.840 -0.002 0.000 0.755 16 L CB -0.660 41.393 42.059 -0.010 0.000 0.904 16 L HN 0.247 nan 8.230 nan 0.000 0.435 17 L N 0.082 121.302 121.223 -0.007 0.000 2.042 17 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 17 L C 2.158 179.046 176.870 0.030 0.000 1.076 17 L CA 1.836 56.677 54.840 0.001 0.000 0.749 17 L CB -1.105 40.940 42.059 -0.024 0.000 0.893 17 L HN 0.370 nan 8.230 nan 0.000 0.432 18 N N -0.204 118.530 118.700 0.056 0.000 2.309 18 N HA -0.151 4.586 4.740 -0.003 0.000 0.182 18 N C 1.733 177.263 175.510 0.033 0.000 1.018 18 N CA 1.327 54.417 53.050 0.066 0.000 0.876 18 N CB -0.051 38.494 38.487 0.097 0.000 0.972 18 N HN 0.589 nan 8.380 nan 0.000 0.434 19 E N -0.103 120.111 120.200 0.024 0.000 2.028 19 E HA -0.072 4.276 4.350 -0.003 0.000 0.190 19 E C 1.672 178.276 176.600 0.007 0.000 0.984 19 E CA 1.241 57.649 56.400 0.013 0.000 0.800 19 E CB 0.264 29.970 29.700 0.010 0.000 0.758 19 E HN 0.282 nan 8.360 nan 0.000 0.448 20 V N -3.319 116.599 119.914 0.006 0.000 3.605 20 V HA 0.453 4.571 4.120 -0.003 0.000 0.284 20 V C 0.677 176.773 176.094 0.003 0.000 1.386 20 V CA 0.187 62.489 62.300 0.002 0.000 1.053 20 V CB -0.034 31.789 31.823 0.000 0.000 0.857 20 V HN 0.276 nan 8.190 nan 0.000 0.436 21 G N 0.511 109.315 108.800 0.007 0.000 2.795 21 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.664 21 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.664 21 G C 0.257 175.160 174.900 0.005 0.000 1.381 21 G CA 0.055 45.159 45.100 0.007 0.000 0.853 21 G HN 0.573 nan 8.290 nan 0.000 0.545 22 I N 0.236 120.810 120.570 0.006 0.000 2.179 22 I HA -0.091 4.077 4.170 -0.003 0.000 0.242 22 I C 2.531 178.649 176.117 0.001 0.000 1.088 22 I CA 2.417 63.719 61.300 0.004 0.000 1.357 22 I CB -0.195 37.809 38.000 0.007 0.000 1.051 22 I HN 0.787 nan 8.210 nan 0.000 0.409 23 E N 0.275 120.476 120.200 0.001 0.000 2.106 23 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 23 E C 2.015 178.614 176.600 -0.001 0.000 0.984 23 E CA 1.096 57.496 56.400 -0.000 0.000 0.806 23 E CB -0.334 29.366 29.700 -0.000 0.000 0.750 23 E HN 0.665 nan 8.360 nan 0.000 0.458 24 G N 0.950 109.749 108.800 -0.001 0.000 2.650 24 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.214 24 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.214 24 G C 0.495 175.393 174.900 -0.003 0.000 1.136 24 G CA -0.285 44.814 45.100 -0.002 0.000 0.789 24 G HN 0.037 nan 8.290 nan 0.000 0.536 25 L N 2.885 124.106 121.223 -0.003 0.000 2.361 25 L HA 0.502 4.840 4.340 -0.003 0.000 0.278 25 L C 0.459 177.325 176.870 -0.006 0.000 1.113 25 L CA 0.116 54.952 54.840 -0.006 0.000 0.849 25 L CB 0.888 42.942 42.059 -0.008 0.000 1.155 25 L HN 0.109 nan 8.230 nan 0.000 0.452 26 T N -0.750 113.800 114.554 -0.007 0.000 2.896 26 T HA 0.362 4.710 4.350 -0.003 0.000 0.297 26 T C 0.986 175.682 174.700 -0.006 0.000 1.108 26 T CA -0.031 62.066 62.100 -0.006 0.000 1.004 26 T CB 1.343 70.208 68.868 -0.004 0.000 1.159 26 T HN 0.620 nan 8.240 nan 0.000 0.499 27 T N -0.398 114.154 114.554 -0.004 0.000 2.867 27 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 27 T C 1.841 176.541 174.700 0.000 0.000 1.057 27 T CA 0.898 62.997 62.100 -0.002 0.000 1.136 27 T CB -0.344 68.528 68.868 0.005 0.000 0.874 27 T HN 0.705 nan 8.240 nan 0.000 0.466 28 R N 1.400 121.900 120.500 0.000 0.000 2.081 28 R HA -0.018 4.320 4.340 -0.003 0.000 0.235 28 R C 2.468 178.767 176.300 -0.003 0.000 1.131 28 R CA 1.306 57.406 56.100 -0.001 0.000 0.960 28 R CB -0.142 30.156 30.300 -0.003 0.000 0.856 28 R HN 0.384 nan 8.270 nan 0.000 0.436 29 K N 0.227 120.624 120.400 -0.005 0.000 2.097 29 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 29 K C 2.024 178.620 176.600 -0.007 0.000 1.049 29 K CA 1.126 57.410 56.287 -0.005 0.000 0.933 29 K CB -0.206 32.291 32.500 -0.005 0.000 0.717 29 K HN 0.123 nan 8.250 nan 0.000 0.442 30 L N 1.165 122.382 121.223 -0.009 0.000 2.046 30 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 30 L C 2.175 179.036 176.870 -0.014 0.000 1.077 30 L CA 1.747 56.579 54.840 -0.014 0.000 0.747 30 L CB -0.717 41.332 42.059 -0.016 0.000 0.896 30 L HN 0.105 nan 8.230 nan 0.000 0.432 31 A N -0.193 122.622 122.820 -0.009 0.000 1.865 31 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 31 A C 2.153 179.733 177.584 -0.008 0.000 1.191 31 A CA 1.997 54.029 52.037 -0.007 0.000 0.623 31 A CB -0.821 18.180 19.000 0.002 0.000 0.826 31 A HN 0.747 nan 8.150 nan 0.000 0.444 32 Q N -0.652 119.144 119.800 -0.006 0.000 2.124 32 Q HA -0.228 4.109 4.340 -0.003 0.000 0.202 32 Q C 1.909 177.905 176.000 -0.007 0.000 0.977 32 Q CA 1.712 57.512 55.803 -0.005 0.000 0.850 32 Q CB -0.424 28.311 28.738 -0.004 0.000 0.901 32 Q HN 0.503 nan 8.270 nan 0.000 0.429 33 K N 1.572 121.967 120.400 -0.008 0.000 2.063 33 K HA -0.083 4.235 4.320 -0.003 0.000 0.208 33 K C 1.792 178.386 176.600 -0.011 0.000 1.048 33 K CA 1.364 57.646 56.287 -0.009 0.000 0.928 33 K CB -0.210 32.284 32.500 -0.010 0.000 0.713 33 K HN 0.325 nan 8.250 nan 0.000 0.442 34 L N -0.525 120.688 121.223 -0.016 0.000 2.558 34 L HA 0.197 4.535 4.340 -0.003 0.000 0.225 34 L C 0.786 177.646 176.870 -0.017 0.000 1.128 34 L CA 0.279 55.106 54.840 -0.021 0.000 0.868 34 L CB -0.228 41.809 42.059 -0.036 0.000 1.006 34 L HN 0.556 nan 8.230 nan 0.000 0.454 35 G N 1.503 110.296 108.800 -0.011 0.000 2.338 35 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.296 35 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.296 35 G C -0.023 174.874 174.900 -0.005 0.000 1.040 35 G CA 0.471 45.567 45.100 -0.006 0.000 1.004 35 G HN 0.312 nan 8.290 nan 0.000 0.509 36 V N -4.148 115.762 119.914 -0.006 0.000 3.141 36 V HA 0.959 5.077 4.120 -0.003 0.000 0.312 36 V C -0.006 176.094 176.094 0.010 0.000 1.157 36 V CA -1.655 60.645 62.300 -0.000 0.000 1.041 36 V CB 2.005 33.821 31.823 -0.012 0.000 1.071 36 V HN 0.187 nan 8.190 nan 0.000 0.441 37 E N 1.158 121.371 120.200 0.023 0.000 2.354 37 E HA 0.290 4.638 4.350 -0.003 0.000 0.269 37 E C 0.820 177.442 176.600 0.036 0.000 1.036 37 E CA -0.034 56.383 56.400 0.028 0.000 0.876 37 E CB 0.907 30.631 29.700 0.039 0.000 1.009 37 E HN 0.721 nan 8.360 nan 0.000 0.416 38 Q N 2.458 122.272 119.800 0.024 0.000 2.061 38 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 38 Q C -0.740 175.288 176.000 0.047 0.000 0.984 38 Q CA 1.706 57.524 55.803 0.026 0.000 0.846 38 Q CB -0.939 27.800 28.738 0.002 0.000 0.902 38 Q HN 0.453 nan 8.270 nan 0.000 0.421 39 P HA -0.143 nan 4.420 nan 0.000 0.218 39 P C 1.015 178.418 177.300 0.172 0.000 1.148 39 P CA 1.475 64.601 63.100 0.043 0.000 0.822 39 P CB -0.049 31.679 31.700 0.046 0.000 0.784 40 T N -0.110 114.547 114.554 0.172 0.000 2.668 40 T HA -0.134 4.214 4.350 -0.003 0.000 0.262 40 T C 1.679 176.551 174.700 0.288 0.000 1.045 40 T CA 0.967 63.211 62.100 0.240 0.000 1.152 40 T CB -1.078 67.874 68.868 0.140 0.000 0.864 40 T HN 0.010 nan 8.240 nan 0.000 0.419 41 L N 0.589 121.908 121.223 0.160 0.000 2.079 41 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 41 L C 2.130 179.106 176.870 0.175 0.000 1.081 41 L CA 1.586 56.504 54.840 0.130 0.000 0.752 41 L CB -1.005 41.079 42.059 0.041 0.000 0.896 41 L HN 0.347 nan 8.230 nan 0.000 0.433 42 Y N -0.793 119.479 120.300 -0.048 0.000 2.096 42 Y HA -0.367 4.179 4.550 -0.006 0.000 0.278 42 Y C 1.886 177.608 175.900 -0.298 0.000 1.192 42 Y CA 2.423 60.370 58.100 -0.254 0.000 1.143 42 Y CB -0.704 37.465 38.460 -0.486 0.000 0.963 42 Y HN 0.289 nan 8.280 nan 0.000 0.505 43 W N -1.012 120.318 121.300 0.051 0.000 2.721 43 W HA -0.060 4.602 4.660 0.003 0.000 0.245 43 W C 1.760 178.125 176.519 -0.256 0.000 1.276 43 W CA 1.036 58.296 57.345 -0.141 0.000 1.342 43 W CB -0.130 29.301 29.460 -0.049 0.000 1.135 43 W HN 0.272 nan 8.180 nan 0.000 0.654 44 H N -1.497 117.592 119.070 0.032 0.000 2.406 44 H HA 0.110 4.664 4.556 -0.004 0.000 0.304 44 H C 0.306 175.590 175.328 -0.074 0.000 1.042 44 H CA 1.043 57.095 56.048 0.007 0.000 1.360 44 H CB -0.269 29.507 29.762 0.022 0.000 1.448 44 H HN -0.220 nan 8.280 nan 0.000 0.553 45 V N 0.345 120.260 119.914 0.001 0.000 2.385 45 V HA 0.284 4.402 4.120 -0.003 0.000 0.277 45 V C 0.353 176.310 176.094 -0.227 0.000 1.012 45 V CA -0.893 61.355 62.300 -0.087 0.000 0.832 45 V CB 1.780 33.586 31.823 -0.030 0.000 1.028 45 V HN 0.201 nan 8.190 nan 0.000 0.436 46 K N 2.701 122.868 120.400 -0.388 0.000 2.211 46 K HA 0.002 4.319 4.320 -0.003 0.000 0.203 46 K C 0.528 177.012 176.600 -0.194 0.000 1.050 46 K CA 1.632 57.540 56.287 -0.633 0.000 0.945 46 K CB 0.049 32.131 32.500 -0.696 0.000 0.732 46 K HN 0.973 nan 8.250 nan 0.000 0.451 47 N N -1.889 116.746 118.700 -0.109 0.000 3.020 47 N HA 0.042 4.780 4.740 -0.003 0.000 0.248 47 N C -0.179 175.312 175.510 -0.031 0.000 1.480 47 N CA -0.887 52.142 53.050 -0.034 0.000 0.874 47 N CB 0.846 39.322 38.487 -0.017 0.000 1.433 47 N HN -0.290 nan 8.380 nan 0.000 0.530 48 K N -0.283 120.107 120.400 -0.016 0.000 2.063 48 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 48 K C 1.817 178.406 176.600 -0.018 0.000 1.048 48 K CA 1.536 57.814 56.287 -0.015 0.000 0.928 48 K CB -0.083 32.412 32.500 -0.009 0.000 0.713 48 K HN 0.478 nan 8.250 nan 0.000 0.442 49 R N 0.692 121.181 120.500 -0.018 0.000 2.094 49 R HA -0.132 4.206 4.340 -0.003 0.000 0.239 49 R C 1.976 178.261 176.300 -0.025 0.000 1.137 49 R CA 2.081 58.170 56.100 -0.018 0.000 0.943 49 R CB -0.940 29.351 30.300 -0.016 0.000 0.850 49 R HN 0.317 nan 8.270 nan 0.000 0.433 50 A N 0.399 123.197 122.820 -0.036 0.000 1.902 50 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 50 A C 2.103 179.666 177.584 -0.034 0.000 1.181 50 A CA 1.528 53.539 52.037 -0.042 0.000 0.623 50 A CB -0.783 18.174 19.000 -0.071 0.000 0.818 50 A HN 0.394 nan 8.150 nan 0.000 0.443 51 L N -0.036 121.167 121.223 -0.033 0.000 2.012 51 L HA -0.139 4.199 4.340 -0.003 0.000 0.210 51 L C 2.312 179.169 176.870 -0.023 0.000 1.073 51 L CA 1.814 56.638 54.840 -0.026 0.000 0.748 51 L CB -0.576 41.468 42.059 -0.025 0.000 0.891 51 L HN 0.416 nan 8.230 nan 0.000 0.431 52 L N -0.662 120.550 121.223 -0.019 0.000 2.042 52 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 52 L C 2.298 179.162 176.870 -0.011 0.000 1.076 52 L CA 1.440 56.272 54.840 -0.014 0.000 0.749 52 L CB -0.968 41.085 42.059 -0.010 0.000 0.893 52 L HN 0.294 nan 8.230 nan 0.000 0.432 53 D N 0.275 120.666 120.400 -0.016 0.000 2.117 53 D HA -0.165 4.473 4.640 -0.003 0.000 0.197 53 D C 2.238 178.536 176.300 -0.004 0.000 0.987 53 D CA 1.556 55.548 54.000 -0.014 0.000 0.829 53 D CB -0.096 40.693 40.800 -0.018 0.000 0.961 53 D HN 0.318 nan 8.370 nan 0.000 0.460 54 A N 0.331 123.146 122.820 -0.009 0.000 1.902 54 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 54 A C 2.101 179.682 177.584 -0.006 0.000 1.181 54 A CA 0.957 52.990 52.037 -0.007 0.000 0.623 54 A CB -0.602 18.392 19.000 -0.010 0.000 0.818 54 A HN 0.131 nan 8.150 nan 0.000 0.443 55 L N -0.287 120.926 121.223 -0.016 0.000 2.017 55 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 55 L C 3.018 179.893 176.870 0.008 0.000 1.073 55 L CA 1.951 56.771 54.840 -0.033 0.000 0.745 55 L CB -1.156 40.872 42.059 -0.051 0.000 0.894 55 L HN 0.395 nan 8.230 nan 0.000 0.432 56 A N -0.886 121.962 122.820 0.045 0.000 1.883 56 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 56 A C 2.414 180.087 177.584 0.147 0.000 1.186 56 A CA 2.117 54.231 52.037 0.128 0.000 0.624 56 A CB -1.051 18.012 19.000 0.106 0.000 0.822 56 A HN 0.211 nan 8.150 nan 0.000 0.444 57 V N 0.022 119.989 119.914 0.089 0.000 2.255 57 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 57 V C 2.638 178.773 176.094 0.068 0.000 1.051 57 V CA 2.569 64.918 62.300 0.081 0.000 1.018 57 V CB -0.771 31.077 31.823 0.042 0.000 0.641 57 V HN 0.762 nan 8.190 nan 0.000 0.445 58 E N 0.305 120.527 120.200 0.037 0.000 2.110 58 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 58 E C 1.945 178.569 176.600 0.040 0.000 0.988 58 E CA 1.523 57.932 56.400 0.015 0.000 0.804 58 E CB -0.372 29.317 29.700 -0.018 0.000 0.745 58 E HN 0.610 nan 8.360 nan 0.000 0.458 59 I N 0.165 120.786 120.570 0.085 0.000 2.226 59 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 59 I C 2.183 178.446 176.117 0.243 0.000 1.100 59 I CA 0.925 62.358 61.300 0.222 0.000 1.374 59 I CB -0.218 37.921 38.000 0.232 0.000 1.057 59 I HN 0.193 nan 8.210 nan 0.000 0.413 60 L N 0.272 121.611 121.223 0.193 0.000 2.044 60 L HA -0.139 4.199 4.340 -0.003 0.000 0.205 60 L C 2.883 179.813 176.870 0.101 0.000 1.075 60 L CA 1.216 56.168 54.840 0.185 0.000 0.747 60 L CB -0.843 41.336 42.059 0.201 0.000 0.903 60 L HN 0.206 nan 8.230 nan 0.000 0.435 61 A N 0.281 123.136 122.820 0.059 0.000 1.986 61 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 61 A C 2.387 179.941 177.584 -0.051 0.000 1.171 61 A CA 1.692 53.735 52.037 0.011 0.000 0.640 61 A CB -0.433 18.570 19.000 0.005 0.000 0.811 61 A HN 0.381 nan 8.150 nan 0.000 0.451 62 R N -2.341 118.078 120.500 -0.136 0.000 2.156 62 R HA 0.083 4.421 4.340 -0.003 0.000 0.207 62 R C 1.320 177.292 176.300 -0.547 0.000 1.040 62 R CA 1.116 56.984 56.100 -0.387 0.000 1.013 62 R CB -0.046 29.884 30.300 -0.618 0.000 0.931 62 R HN 0.657 nan 8.270 nan 0.000 0.465 63 H N -0.731 118.404 119.070 0.108 0.000 3.255 63 H HA 0.167 4.720 4.556 -0.004 0.000 0.256 63 H C 0.114 175.496 175.328 0.090 0.000 1.049 63 H CA -0.069 56.032 56.048 0.089 0.000 1.202 63 H CB 0.725 30.540 29.762 0.088 0.000 1.497 63 H HN -0.080 nan 8.280 nan 0.000 0.503 64 K N 3.341 123.850 120.400 0.181 0.000 2.142 64 K HA -0.002 4.316 4.320 -0.003 0.000 0.250 64 K C 0.162 176.842 176.600 0.133 0.000 1.148 64 K CA -0.233 56.160 56.287 0.177 0.000 1.040 64 K CB 0.369 32.986 32.500 0.195 0.000 1.569 64 K HN 0.133 nan 8.250 nan 0.000 0.361 65 D N 1.935 122.415 120.400 0.134 0.000 2.269 65 D HA -0.204 4.434 4.640 -0.003 0.000 0.208 65 D C -0.005 176.363 176.300 0.113 0.000 0.963 65 D CA 0.792 54.854 54.000 0.103 0.000 0.864 65 D CB -0.168 40.694 40.800 0.103 0.000 0.936 65 D HN 0.351 nan 8.370 nan 0.000 0.505 66 Y N -0.135 120.192 120.300 0.045 0.000 2.341 66 Y HA 0.510 5.058 4.550 -0.004 0.000 0.337 66 Y C 0.596 176.511 175.900 0.025 0.000 1.014 66 Y CA -0.607 57.513 58.100 0.033 0.000 1.111 66 Y CB 2.200 40.676 38.460 0.027 0.000 1.194 66 Y HN -0.158 nan 8.280 nan 0.000 0.462 67 S N 3.286 118.846 115.700 -0.232 0.000 3.364 67 S HA 0.304 4.772 4.470 -0.003 0.000 0.257 67 S C -0.704 173.878 174.600 -0.030 0.000 1.098 67 S CA -0.271 57.924 58.200 -0.008 0.000 0.888 67 S CB 0.274 63.475 63.200 0.002 0.000 0.925 67 S HN 0.454 nan 8.310 nan 0.000 0.442 68 L N 4.110 125.156 121.223 -0.294 0.000 2.322 68 L HA 0.519 4.857 4.340 -0.003 0.000 0.279 68 L C -2.492 174.163 176.870 -0.360 0.000 1.036 68 L CA -2.214 52.504 54.840 -0.203 0.000 0.807 68 L CB 1.179 43.128 42.059 -0.183 0.000 1.226 68 L HN 0.105 nan 8.230 nan 0.000 0.433 69 P HA 0.208 nan 4.420 nan 0.000 0.277 69 P C -0.868 176.293 177.300 -0.231 0.000 1.240 69 P CA -0.406 62.555 63.100 -0.232 0.000 0.798 69 P CB 1.364 32.540 31.700 -0.873 0.000 0.979 70 A N 2.348 125.121 122.820 -0.079 0.000 2.287 70 A HA 0.535 4.853 4.320 -0.003 0.000 0.273 70 A C 0.472 178.037 177.584 -0.031 0.000 1.091 70 A CA -0.358 51.649 52.037 -0.050 0.000 0.817 70 A CB -0.340 18.667 19.000 0.013 0.000 1.069 70 A HN 0.620 nan 8.150 nan 0.000 0.492 71 A N -0.054 122.760 122.820 -0.011 0.000 2.537 71 A HA 0.463 4.781 4.320 -0.003 0.000 0.260 71 A C 1.519 179.133 177.584 0.050 0.000 1.082 71 A CA 0.863 52.912 52.037 0.020 0.000 0.765 71 A CB -1.267 17.743 19.000 0.016 0.000 1.019 71 A HN 2.712 nan 8.150 nan 0.000 0.507 72 G N 1.586 110.439 108.800 0.088 0.000 2.194 72 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.236 72 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.236 72 G C 0.202 175.178 174.900 0.127 0.000 0.987 72 G CA 0.392 45.553 45.100 0.102 0.000 0.635 72 G HN 1.143 nan 8.290 nan 0.000 0.520 73 E N 1.628 121.909 120.200 0.135 0.000 2.392 73 E HA 0.492 4.840 4.350 -0.003 0.000 0.264 73 E C 1.185 177.950 176.600 0.276 0.000 1.024 73 E CA 0.237 56.735 56.400 0.164 0.000 0.903 73 E CB 0.412 30.200 29.700 0.146 0.000 0.963 73 E HN 0.608 nan 8.360 nan 0.000 0.432 74 S N 4.738 120.562 115.700 0.207 0.000 2.593 74 S HA 0.018 4.486 4.470 -0.003 0.000 0.269 74 S C 1.250 176.070 174.600 0.366 0.000 1.334 74 S CA -0.381 57.928 58.200 0.182 0.000 1.015 74 S CB 0.365 63.536 63.200 -0.047 0.000 0.912 74 S HN 0.836 nan 8.310 nan 0.000 0.541 75 W N 1.111 122.639 121.300 0.379 0.000 2.402 75 W HA -0.082 4.576 4.660 -0.004 0.000 0.286 75 W C 1.181 177.950 176.519 0.417 0.000 1.221 75 W CA 0.824 58.450 57.345 0.469 0.000 1.257 75 W CB -1.263 28.308 29.460 0.186 0.000 1.120 75 W HN 0.652 nan 8.180 nan 0.000 0.551 76 Q N 1.658 121.113 119.800 -0.575 0.000 2.096 76 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 76 Q C 2.668 178.622 176.000 -0.078 0.000 0.982 76 Q CA 3.032 58.529 55.803 -0.511 0.000 0.850 76 Q CB -0.837 27.461 28.738 -0.734 0.000 0.901 76 Q HN 0.252 nan 8.270 nan 0.000 0.422 77 S N -0.536 115.149 115.700 -0.024 0.000 2.383 77 S HA -0.140 4.328 4.470 -0.003 0.000 0.227 77 S C 1.643 176.279 174.600 0.060 0.000 1.026 77 S CA 0.797 59.005 58.200 0.014 0.000 0.981 77 S CB -0.345 62.881 63.200 0.044 0.000 0.818 77 S HN 0.470 nan 8.310 nan 0.000 0.472 78 F N 2.268 122.282 119.950 0.106 0.000 2.095 78 F HA -0.030 4.495 4.527 -0.003 0.000 0.298 78 F C 1.765 177.612 175.800 0.078 0.000 1.104 78 F CA 1.610 59.705 58.000 0.158 0.000 1.232 78 F CB -0.517 38.687 39.000 0.340 0.000 0.987 78 F HN 0.203 nan 8.300 nan 0.000 0.475 79 L N -0.035 121.189 121.223 0.002 0.000 2.056 79 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 79 L C 2.779 179.571 176.870 -0.130 0.000 1.078 79 L CA 1.560 56.325 54.840 -0.126 0.000 0.749 79 L CB -0.736 41.446 42.059 0.205 0.000 0.901 79 L HN 0.139 nan 8.230 nan 0.000 0.433 80 R N 0.337 120.784 120.500 -0.089 0.000 2.081 80 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 80 R C 2.093 178.295 176.300 -0.164 0.000 1.131 80 R CA 1.629 57.672 56.100 -0.095 0.000 0.960 80 R CB -0.049 30.197 30.300 -0.089 0.000 0.856 80 R HN 0.381 nan 8.270 nan 0.000 0.436 81 N N 0.695 119.169 118.700 -0.378 0.000 2.216 81 N HA -0.127 4.611 4.740 -0.003 0.000 0.183 81 N C 1.367 176.542 175.510 -0.560 0.000 1.017 81 N CA 0.844 53.520 53.050 -0.623 0.000 0.861 81 N CB -0.473 37.196 38.487 -1.363 0.000 0.986 81 N HN 0.301 nan 8.380 nan 0.000 0.428 82 N N 1.121 119.492 118.700 -0.548 0.000 2.166 82 N HA -0.073 4.664 4.740 -0.003 0.000 0.186 82 N C 1.566 177.064 175.510 -0.020 0.000 1.019 82 N CA 1.073 53.990 53.050 -0.221 0.000 0.856 82 N CB 0.022 38.279 38.487 -0.384 0.000 0.993 82 N HN 0.202 nan 8.380 nan 0.000 0.426 83 A N 1.352 124.190 122.820 0.029 0.000 1.841 83 A HA -0.093 4.225 4.320 -0.003 0.000 0.214 83 A C 2.312 180.111 177.584 0.358 0.000 1.195 83 A CA 1.287 53.494 52.037 0.282 0.000 0.611 83 A CB -0.545 18.655 19.000 0.334 0.000 0.835 83 A HN 0.219 nan 8.150 nan 0.000 0.443 84 M N -0.688 119.086 119.600 0.289 0.000 2.159 84 M HA -0.122 4.356 4.480 -0.003 0.000 0.263 84 M C 2.491 178.841 176.300 0.082 0.000 1.063 84 M CA 1.677 57.110 55.300 0.222 0.000 1.110 84 M CB -0.364 32.346 32.600 0.182 0.000 1.374 84 M HN 0.504 nan 8.290 nan 0.000 0.411 85 S N 0.316 116.071 115.700 0.092 0.000 2.368 85 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 85 S C 1.741 176.438 174.600 0.162 0.000 1.029 85 S CA 0.962 59.233 58.200 0.119 0.000 0.988 85 S CB -0.301 63.002 63.200 0.171 0.000 0.838 85 S HN 0.460 nan 8.310 nan 0.000 0.462 86 F N 3.082 123.029 119.950 -0.005 0.000 2.069 86 F HA -0.015 4.510 4.527 -0.003 0.000 0.298 86 F C 2.383 178.127 175.800 -0.093 0.000 1.113 86 F CA 2.026 60.001 58.000 -0.041 0.000 1.214 86 F CB -1.000 37.971 39.000 -0.048 0.000 0.978 86 F HN 0.192 nan 8.300 nan 0.000 0.474 87 R N 0.354 120.749 120.500 -0.174 0.000 2.080 87 R HA -0.196 4.142 4.340 -0.003 0.000 0.236 87 R C 2.468 178.575 176.300 -0.322 0.000 1.137 87 R CA 2.095 57.932 56.100 -0.439 0.000 0.943 87 R CB -0.346 29.552 30.300 -0.669 0.000 0.846 87 R HN 0.264 nan 8.270 nan 0.000 0.431 88 R N -0.052 120.337 120.500 -0.185 0.000 2.091 88 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 88 R C 2.414 178.638 176.300 -0.127 0.000 1.136 88 R CA 1.572 57.590 56.100 -0.137 0.000 0.959 88 R CB -0.490 29.777 30.300 -0.055 0.000 0.856 88 R HN 0.341 nan 8.270 nan 0.000 0.437 89 A N 1.310 124.100 122.820 -0.051 0.000 1.902 89 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 89 A C 2.202 179.757 177.584 -0.048 0.000 1.181 89 A CA 1.167 53.222 52.037 0.029 0.000 0.623 89 A CB -0.524 18.575 19.000 0.164 0.000 0.818 89 A HN 0.183 nan 8.150 nan 0.000 0.443 90 L N -0.758 120.352 121.223 -0.188 0.000 2.201 90 L HA -0.110 4.228 4.340 -0.003 0.000 0.212 90 L C 2.242 179.014 176.870 -0.163 0.000 1.105 90 L CA 0.707 55.421 54.840 -0.209 0.000 0.775 90 L CB -0.422 41.368 42.059 -0.449 0.000 0.913 90 L HN 0.349 nan 8.230 nan 0.000 0.440 91 L N -0.786 120.310 121.223 -0.211 0.000 2.395 91 L HA -0.084 4.253 4.340 -0.003 0.000 0.218 91 L C 2.578 179.305 176.870 -0.239 0.000 1.130 91 L CA 0.187 54.905 54.840 -0.203 0.000 0.826 91 L CB -0.281 41.649 42.059 -0.214 0.000 0.941 91 L HN 0.163 nan 8.230 nan 0.000 0.451 92 R N -0.210 120.093 120.500 -0.328 0.000 2.120 92 R HA -0.104 4.234 4.340 -0.003 0.000 0.234 92 R C -0.434 175.377 176.300 -0.815 0.000 1.123 92 R CA 1.258 56.971 56.100 -0.645 0.000 0.975 92 R CB -0.021 29.698 30.300 -0.968 0.000 0.866 92 R HN 0.157 nan 8.270 nan 0.000 0.446 93 Y N -0.908 119.319 120.300 -0.123 0.000 2.536 93 Y HA 0.398 4.946 4.550 -0.004 0.000 0.347 93 Y C -0.088 175.773 175.900 -0.064 0.000 1.000 93 Y CA -1.467 56.588 58.100 -0.076 0.000 1.051 93 Y CB 0.967 39.403 38.460 -0.040 0.000 1.259 93 Y HN -0.177 nan 8.280 nan 0.000 0.468 94 R N 1.990 122.558 120.500 0.113 0.000 2.585 94 R HA -0.042 4.296 4.340 -0.003 0.000 0.275 94 R C -0.466 175.864 176.300 0.049 0.000 1.018 94 R CA 0.596 56.724 56.100 0.046 0.000 1.072 94 R CB 0.006 30.329 30.300 0.039 0.000 0.953 94 R HN 0.882 nan 8.270 nan 0.000 0.419 95 D N 2.301 122.711 120.400 0.016 0.000 2.882 95 D HA -0.188 4.450 4.640 -0.003 0.000 0.229 95 D C 0.970 177.286 176.300 0.026 0.000 1.167 95 D CA 1.226 55.234 54.000 0.013 0.000 0.759 95 D CB -1.139 39.670 40.800 0.015 0.000 1.088 95 D HN 0.896 nan 8.370 nan 0.000 0.425 96 G N 0.445 109.264 108.800 0.031 0.000 2.440 96 G HA2 -0.103 3.854 3.960 -0.003 0.000 0.218 96 G HA3 -0.103 3.854 3.960 -0.003 0.000 0.218 96 G C 1.738 176.653 174.900 0.025 0.000 1.154 96 G CA 1.601 46.731 45.100 0.051 0.000 0.767 96 G HN 0.559 nan 8.290 nan 0.000 0.552 97 A N 0.747 123.548 122.820 -0.031 0.000 1.898 97 A HA 0.031 4.349 4.320 -0.003 0.000 0.216 97 A C 2.298 179.916 177.584 0.056 0.000 1.181 97 A CA 1.871 53.889 52.037 -0.032 0.000 0.620 97 A CB -0.329 18.616 19.000 -0.091 0.000 0.819 97 A HN 0.369 nan 8.150 nan 0.000 0.442 98 K N -0.386 120.035 120.400 0.034 0.000 2.097 98 K HA -0.066 4.252 4.320 -0.003 0.000 0.206 98 K C 1.809 178.441 176.600 0.054 0.000 1.049 98 K CA 1.335 57.646 56.287 0.040 0.000 0.933 98 K CB -0.308 32.205 32.500 0.021 0.000 0.717 98 K HN 0.319 nan 8.250 nan 0.000 0.442 99 V N 0.490 120.441 119.914 0.062 0.000 2.427 99 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 99 V C 2.147 178.292 176.094 0.086 0.000 1.051 99 V CA 1.969 64.305 62.300 0.059 0.000 1.048 99 V CB -0.544 31.311 31.823 0.053 0.000 0.666 99 V HN 0.369 nan 8.190 nan 0.000 0.456 100 H N -0.212 118.895 119.070 0.062 0.000 2.423 100 H HA 0.057 4.611 4.556 -0.004 0.000 0.297 100 H C 0.935 176.334 175.328 0.118 0.000 1.075 100 H CA 0.460 56.578 56.048 0.117 0.000 1.342 100 H CB -0.255 29.616 29.762 0.181 0.000 1.395 100 H HN 0.313 nan 8.280 nan 0.000 0.530 101 L N 0.680 121.958 121.223 0.092 0.000 2.593 101 L HA -0.026 4.312 4.340 -0.003 0.000 0.287 101 L C 1.513 178.361 176.870 -0.036 0.000 1.243 101 L CA 0.768 55.636 54.840 0.048 0.000 0.890 101 L CB 0.122 42.217 42.059 0.060 0.000 1.134 101 L HN 0.712 nan 8.230 nan 0.000 0.502 102 G N 1.757 110.539 108.800 -0.031 0.000 2.198 102 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.260 102 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.260 102 G C 0.222 175.084 174.900 -0.064 0.000 1.025 102 G CA 0.362 45.444 45.100 -0.031 0.000 0.769 102 G HN 0.845 nan 8.290 nan 0.000 0.507 103 T N -1.831 112.634 114.554 -0.148 0.000 2.842 103 T HA 0.715 5.063 4.350 -0.003 0.000 0.308 103 T C 0.223 174.868 174.700 -0.090 0.000 1.041 103 T CA -0.987 61.032 62.100 -0.135 0.000 0.964 103 T CB 2.096 70.842 68.868 -0.203 0.000 0.972 103 T HN 0.266 nan 8.240 nan 0.000 0.460 104 R N 2.821 123.317 120.500 -0.006 0.000 2.531 104 R HA 0.434 4.772 4.340 -0.003 0.000 0.273 104 R C -2.258 174.091 176.300 0.082 0.000 1.070 104 R CA -1.957 54.171 56.100 0.046 0.000 1.112 104 R CB -0.146 30.194 30.300 0.067 0.000 1.049 104 R HN 0.519 nan 8.270 nan 0.000 0.508 105 P HA -0.091 nan 4.420 nan 0.000 0.266 105 P C -0.211 177.217 177.300 0.213 0.000 1.186 105 P CA 0.276 63.481 63.100 0.175 0.000 0.767 105 P CB 0.442 32.262 31.700 0.200 0.000 0.820 106 D N 1.140 121.610 120.400 0.116 0.000 2.358 106 D HA -0.006 4.632 4.640 -0.003 0.000 0.244 106 D C 0.993 177.172 176.300 -0.202 0.000 1.163 106 D CA -0.143 53.850 54.000 -0.011 0.000 0.945 106 D CB 0.843 41.629 40.800 -0.024 0.000 1.152 106 D HN 0.367 nan 8.370 nan 0.000 0.451 107 E N 0.660 120.543 120.200 -0.528 0.000 2.204 107 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 107 E C 1.245 177.533 176.600 -0.521 0.000 0.990 107 E CA 0.861 56.591 56.400 -1.118 0.000 0.821 107 E CB 0.176 29.463 29.700 -0.688 0.000 0.750 107 E HN 0.348 nan 8.360 nan 0.000 0.477 108 K N 0.281 120.544 120.400 -0.229 0.000 2.525 108 K HA -0.028 4.290 4.320 -0.003 0.000 0.192 108 K C 1.327 177.923 176.600 -0.007 0.000 1.029 108 K CA 0.418 56.651 56.287 -0.091 0.000 1.029 108 K CB 0.312 32.774 32.500 -0.063 0.000 0.814 108 K HN 0.004 nan 8.250 nan 0.000 0.503 109 Q N -1.219 118.611 119.800 0.050 0.000 2.189 109 Q HA 0.086 4.423 4.340 -0.003 0.000 0.223 109 Q C 0.944 177.082 176.000 0.230 0.000 0.828 109 Q CA 0.132 56.009 55.803 0.123 0.000 0.967 109 Q CB 0.403 29.215 28.738 0.123 0.000 1.139 109 Q HN 0.275 nan 8.270 nan 0.000 0.497 110 Y N 1.981 122.286 120.300 0.009 0.000 2.165 110 Y HA -0.224 4.324 4.550 -0.004 0.000 0.286 110 Y C 2.164 178.067 175.900 0.006 0.000 1.155 110 Y CA 1.094 59.198 58.100 0.007 0.000 1.164 110 Y CB -0.279 38.184 38.460 0.005 0.000 0.978 110 Y HN 0.247 nan 8.280 nan 0.000 0.513 111 D N -0.905 119.600 120.400 0.174 0.000 2.144 111 D HA -0.135 4.503 4.640 -0.003 0.000 0.200 111 D C 1.644 177.980 176.300 0.061 0.000 0.978 111 D CA 1.621 55.675 54.000 0.090 0.000 0.833 111 D CB 0.231 41.066 40.800 0.059 0.000 0.961 111 D HN 0.309 nan 8.370 nan 0.000 0.470 112 T N 0.111 114.706 114.554 0.069 0.000 2.737 112 T HA -0.089 4.259 4.350 -0.003 0.000 0.265 112 T C 2.154 176.889 174.700 0.059 0.000 1.038 112 T CA 0.871 63.002 62.100 0.051 0.000 1.144 112 T CB -0.159 68.742 68.868 0.054 0.000 0.866 112 T HN -0.002 nan 8.240 nan 0.000 0.434 113 V N 1.443 121.397 119.914 0.066 0.000 2.343 113 V HA -0.157 3.961 4.120 -0.003 0.000 0.247 113 V C 2.550 178.651 176.094 0.012 0.000 1.051 113 V CA 1.905 64.229 62.300 0.040 0.000 1.036 113 V CB -0.596 31.229 31.823 0.002 0.000 0.654 113 V HN 0.426 nan 8.190 nan 0.000 0.451 114 E N 0.577 120.779 120.200 0.003 0.000 2.077 114 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 114 E C 2.196 178.796 176.600 -0.000 0.000 0.989 114 E CA 2.046 58.438 56.400 -0.012 0.000 0.800 114 E CB -0.470 29.227 29.700 -0.005 0.000 0.746 114 E HN 0.598 nan 8.360 nan 0.000 0.452 115 T N 0.745 115.305 114.554 0.010 0.000 2.746 115 T HA -0.180 4.168 4.350 -0.003 0.000 0.267 115 T C 1.768 176.470 174.700 0.003 0.000 1.039 115 T CA 1.565 63.666 62.100 0.003 0.000 1.142 115 T CB -0.258 68.604 68.868 -0.011 0.000 0.866 115 T HN 0.291 nan 8.240 nan 0.000 0.444 116 Q N 0.433 120.248 119.800 0.025 0.000 2.084 116 Q HA -0.002 4.335 4.340 -0.003 0.000 0.202 116 Q C 2.434 178.458 176.000 0.040 0.000 0.978 116 Q CA 1.129 56.964 55.803 0.054 0.000 0.844 116 Q CB -0.425 28.475 28.738 0.270 0.000 0.898 116 Q HN 0.474 nan 8.270 nan 0.000 0.426 117 L N 0.079 121.313 121.223 0.018 0.000 2.027 117 L HA -0.172 4.166 4.340 -0.003 0.000 0.206 117 L C 2.684 179.525 176.870 -0.049 0.000 1.074 117 L CA 1.132 55.952 54.840 -0.033 0.000 0.745 117 L CB -0.424 41.605 42.059 -0.050 0.000 0.898 117 L HN 0.178 nan 8.230 nan 0.000 0.433 118 R N -0.144 120.342 120.500 -0.023 0.000 2.083 118 R HA -0.241 4.097 4.340 -0.003 0.000 0.237 118 R C 2.420 178.707 176.300 -0.023 0.000 1.137 118 R CA 1.857 57.944 56.100 -0.023 0.000 0.951 118 R CB -0.412 29.887 30.300 -0.002 0.000 0.851 118 R HN 0.200 nan 8.270 nan 0.000 0.434 119 F N 1.062 120.912 119.950 -0.166 0.000 2.091 119 F HA -0.291 4.234 4.527 -0.004 0.000 0.299 119 F C 2.050 177.742 175.800 -0.179 0.000 1.103 119 F CA 1.665 59.539 58.000 -0.210 0.000 1.228 119 F CB -0.202 38.557 39.000 -0.401 0.000 0.984 119 F HN 0.012 nan 8.300 nan 0.000 0.477 120 M N 0.472 119.876 119.600 -0.326 0.000 2.108 120 M HA -0.172 4.305 4.480 -0.003 0.000 0.261 120 M C 2.393 178.558 176.300 -0.225 0.000 1.066 120 M CA 2.262 57.312 55.300 -0.417 0.000 1.107 120 M CB -2.124 30.233 32.600 -0.405 0.000 1.356 120 M HN 0.407 nan 8.290 nan 0.000 0.406 121 T N -1.824 112.637 114.554 -0.154 0.000 2.867 121 T HA -0.120 4.228 4.350 -0.003 0.000 0.268 121 T C 1.556 176.189 174.700 -0.112 0.000 1.057 121 T CA 1.331 63.375 62.100 -0.094 0.000 1.136 121 T CB -0.499 68.321 68.868 -0.079 0.000 0.874 121 T HN 0.480 nan 8.240 nan 0.000 0.466 122 E N 1.352 121.462 120.200 -0.151 0.000 2.268 122 E HA -0.023 4.325 4.350 -0.003 0.000 0.195 122 E C 1.629 178.135 176.600 -0.157 0.000 0.995 122 E CA 0.561 56.883 56.400 -0.132 0.000 0.836 122 E CB -0.127 29.509 29.700 -0.108 0.000 0.763 122 E HN 0.546 nan 8.360 nan 0.000 0.491 123 N N -0.436 118.132 118.700 -0.221 0.000 2.314 123 N HA 0.016 4.754 4.740 -0.003 0.000 0.200 123 N C 0.779 176.190 175.510 -0.165 0.000 1.135 123 N CA 0.716 53.671 53.050 -0.159 0.000 0.835 123 N CB 1.414 39.788 38.487 -0.188 0.000 0.989 123 N HN 0.277 nan 8.380 nan 0.000 0.478 124 G N 0.546 109.249 108.800 -0.162 0.000 2.213 124 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.226 124 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.226 124 G C -0.052 174.661 174.900 -0.312 0.000 0.992 124 G CA -0.522 44.434 45.100 -0.239 0.000 0.632 124 G HN 0.216 nan 8.290 nan 0.000 0.511 125 F N 2.992 122.752 119.950 -0.317 0.000 2.443 125 F HA 0.526 5.051 4.527 -0.003 0.000 0.353 125 F C 1.507 177.171 175.800 -0.227 0.000 1.101 125 F CA 0.183 57.999 58.000 -0.307 0.000 1.226 125 F CB 1.194 39.964 39.000 -0.383 0.000 1.140 125 F HN 0.270 nan 8.300 nan 0.000 0.557 126 S N 4.312 119.996 115.700 -0.026 0.000 2.593 126 S HA 0.084 4.552 4.470 -0.003 0.000 0.269 126 S C 1.163 175.722 174.600 -0.068 0.000 1.334 126 S CA -0.938 57.226 58.200 -0.061 0.000 1.015 126 S CB 0.865 64.020 63.200 -0.075 0.000 0.912 126 S HN 0.770 nan 8.310 nan 0.000 0.541 127 L N 1.036 122.200 121.223 -0.097 0.000 2.042 127 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 127 L C 2.608 179.359 176.870 -0.198 0.000 1.076 127 L CA 2.114 56.876 54.840 -0.129 0.000 0.749 127 L CB -1.037 40.953 42.059 -0.115 0.000 0.893 127 L HN 1.006 nan 8.230 nan 0.000 0.432 128 R N -0.327 120.032 120.500 -0.235 0.000 2.081 128 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 128 R C 1.874 177.870 176.300 -0.507 0.000 1.131 128 R CA 1.910 57.750 56.100 -0.435 0.000 0.960 128 R CB -0.088 29.991 30.300 -0.368 0.000 0.856 128 R HN 0.424 nan 8.270 nan 0.000 0.436 129 D N -0.810 119.459 120.400 -0.217 0.000 2.149 129 D HA -0.066 4.572 4.640 -0.003 0.000 0.201 129 D C 1.693 177.930 176.300 -0.106 0.000 0.972 129 D CA 1.406 55.374 54.000 -0.053 0.000 0.835 129 D CB -0.366 40.482 40.800 0.081 0.000 0.966 129 D HN 0.483 nan 8.370 nan 0.000 0.476 130 G N 1.100 109.795 108.800 -0.176 0.000 2.402 130 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.216 130 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.216 130 G C 1.639 176.340 174.900 -0.332 0.000 1.162 130 G CA 0.547 45.384 45.100 -0.437 0.000 0.777 130 G HN 0.249 nan 8.290 nan 0.000 0.539 131 L N -0.627 120.446 121.223 -0.249 0.000 2.017 131 L HA 0.020 4.357 4.340 -0.003 0.000 0.208 131 L C 2.544 179.374 176.870 -0.068 0.000 1.073 131 L CA 1.540 56.273 54.840 -0.180 0.000 0.745 131 L CB -0.638 41.286 42.059 -0.224 0.000 0.894 131 L HN 0.226 nan 8.230 nan 0.000 0.432 132 Y N 0.135 120.363 120.300 -0.121 0.000 2.224 132 Y HA -0.061 4.487 4.550 -0.004 0.000 0.289 132 Y C 2.631 178.446 175.900 -0.141 0.000 1.146 132 Y CA 0.574 58.624 58.100 -0.084 0.000 1.182 132 Y CB -1.501 36.947 38.460 -0.019 0.000 0.983 132 Y HN 0.335 nan 8.280 nan 0.000 0.524 133 A N 0.179 122.878 122.820 -0.201 0.000 1.873 133 A HA -0.140 4.177 4.320 -0.003 0.000 0.215 133 A C 2.364 179.764 177.584 -0.307 0.000 1.186 133 A CA 1.590 53.217 52.037 -0.684 0.000 0.616 133 A CB -1.017 17.169 19.000 -1.355 0.000 0.823 133 A HN 0.403 nan 8.150 nan 0.000 0.442 134 I N -0.301 120.133 120.570 -0.227 0.000 2.179 134 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 134 I C 2.386 178.452 176.117 -0.086 0.000 1.088 134 I CA 1.154 62.386 61.300 -0.112 0.000 1.357 134 I CB -0.348 37.607 38.000 -0.075 0.000 1.051 134 I HN 0.299 nan 8.210 nan 0.000 0.409 135 L N 0.463 121.626 121.223 -0.101 0.000 2.046 135 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 135 L C 2.864 179.571 176.870 -0.271 0.000 1.077 135 L CA 1.364 56.050 54.840 -0.257 0.000 0.747 135 L CB -0.761 41.180 42.059 -0.197 0.000 0.896 135 L HN 0.246 nan 8.230 nan 0.000 0.432 136 A N -0.351 122.476 122.820 0.011 0.000 1.902 136 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 136 A C 2.357 180.102 177.584 0.269 0.000 1.181 136 A CA 1.780 53.934 52.037 0.194 0.000 0.623 136 A CB -0.821 18.394 19.000 0.358 0.000 0.818 136 A HN 0.185 nan 8.150 nan 0.000 0.443 137 V N 0.595 120.663 119.914 0.257 0.000 2.295 137 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 137 V C 2.470 178.750 176.094 0.309 0.000 1.049 137 V CA 1.850 64.327 62.300 0.295 0.000 1.024 137 V CB -0.637 31.312 31.823 0.210 0.000 0.648 137 V HN 0.514 nan 8.190 nan 0.000 0.447 138 I N -0.021 120.636 120.570 0.145 0.000 2.127 138 I HA -0.263 3.905 4.170 -0.003 0.000 0.241 138 I C 2.380 178.729 176.117 0.387 0.000 1.075 138 I CA 1.973 63.371 61.300 0.162 0.000 1.334 138 I CB -1.647 36.315 38.000 -0.063 0.000 1.040 138 I HN 0.482 nan 8.210 nan 0.000 0.405 139 H N -0.929 118.297 119.070 0.260 0.000 2.353 139 H HA -0.225 4.329 4.556 -0.003 0.000 0.300 139 H C 2.165 177.645 175.328 0.254 0.000 1.090 139 H CA 1.395 57.586 56.048 0.238 0.000 1.327 139 H CB -0.178 29.700 29.762 0.194 0.000 1.383 139 H HN 0.238 nan 8.280 nan 0.000 0.508 140 F N 1.731 121.862 119.950 0.301 0.000 2.102 140 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 140 F C 2.264 178.227 175.800 0.271 0.000 1.105 140 F CA 1.601 59.739 58.000 0.230 0.000 1.239 140 F CB -0.654 38.449 39.000 0.172 0.000 0.991 140 F HN -0.081 nan 8.300 nan 0.000 0.474 141 T N 1.835 116.526 114.554 0.228 0.000 2.708 141 T HA -0.187 4.160 4.350 -0.003 0.000 0.266 141 T C 2.190 176.850 174.700 -0.067 0.000 1.037 141 T CA 1.855 64.034 62.100 0.132 0.000 1.146 141 T CB -0.595 68.529 68.868 0.426 0.000 0.865 141 T HN 0.248 nan 8.240 nan 0.000 0.435 142 L N 0.621 121.898 121.223 0.091 0.000 1.989 142 L HA -0.070 4.267 4.340 -0.003 0.000 0.211 142 L C 3.058 179.898 176.870 -0.050 0.000 1.071 142 L CA 1.582 56.432 54.840 0.016 0.000 0.749 142 L CB -1.143 41.032 42.059 0.194 0.000 0.890 142 L HN 0.371 nan 8.230 nan 0.000 0.431 143 G N -0.570 108.215 108.800 -0.024 0.000 2.476 143 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.218 143 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.218 143 G C 1.735 176.558 174.900 -0.130 0.000 1.164 143 G CA 0.979 46.047 45.100 -0.054 0.000 0.768 143 G HN 0.500 nan 8.290 nan 0.000 0.560 144 A N -0.052 122.609 122.820 -0.265 0.000 1.877 144 A HA 0.074 4.392 4.320 -0.003 0.000 0.216 144 A C 2.637 180.106 177.584 -0.192 0.000 1.186 144 A CA 1.967 53.851 52.037 -0.255 0.000 0.620 144 A CB -0.700 18.075 19.000 -0.375 0.000 0.822 144 A HN 0.283 nan 8.150 nan 0.000 0.443 145 V N 0.092 119.862 119.914 -0.240 0.000 2.307 145 V HA -0.248 3.869 4.120 -0.003 0.000 0.245 145 V C 2.572 178.581 176.094 -0.143 0.000 1.045 145 V CA 1.900 64.062 62.300 -0.230 0.000 1.024 145 V CB -0.826 30.808 31.823 -0.314 0.000 0.651 145 V HN 0.560 nan 8.190 nan 0.000 0.449 146 L N -0.416 120.740 121.223 -0.111 0.000 2.043 146 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 146 L C 2.763 179.608 176.870 -0.042 0.000 1.075 146 L CA 1.510 56.314 54.840 -0.060 0.000 0.752 146 L CB -0.594 41.445 42.059 -0.034 0.000 0.891 146 L HN 0.326 nan 8.230 nan 0.000 0.432 147 E N -0.301 119.870 120.200 -0.047 0.000 2.072 147 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 147 E C 2.044 178.643 176.600 -0.001 0.000 0.985 147 E CA 1.119 57.507 56.400 -0.020 0.000 0.801 147 E CB -0.044 29.636 29.700 -0.034 0.000 0.750 147 E HN 0.529 nan 8.360 nan 0.000 0.452 148 Q N 0.568 120.346 119.800 -0.036 0.000 1.990 148 Q HA -0.170 4.168 4.340 -0.003 0.000 0.200 148 Q C 2.113 178.101 176.000 -0.020 0.000 0.980 148 Q CA 1.443 57.230 55.803 -0.026 0.000 0.832 148 Q CB 0.003 28.697 28.738 -0.074 0.000 0.897 148 Q HN 0.262 nan 8.270 nan 0.000 0.427 149 Q N -0.293 119.478 119.800 -0.049 0.000 2.297 149 Q HA -0.217 4.121 4.340 -0.003 0.000 0.208 149 Q C 1.537 177.525 176.000 -0.020 0.000 0.981 149 Q CA 1.247 57.024 55.803 -0.043 0.000 0.876 149 Q CB 0.093 28.798 28.738 -0.055 0.000 0.921 149 Q HN 0.299 nan 8.270 nan 0.000 0.446 150 E N 0.135 120.335 120.200 0.001 0.000 2.033 150 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 150 E C 1.611 178.234 176.600 0.038 0.000 0.960 150 E CA 0.920 57.331 56.400 0.018 0.000 0.842 150 E CB -0.457 29.260 29.700 0.028 0.000 0.816 150 E HN 0.263 nan 8.360 nan 0.000 0.468 151 H N -0.075 118.981 119.070 -0.023 0.000 2.483 151 H HA -0.205 4.349 4.556 -0.003 0.000 0.292 151 H C 1.748 177.064 175.328 -0.019 0.000 1.128 151 H CA 2.703 58.739 56.048 -0.018 0.000 1.197 151 H CB -0.510 29.242 29.762 -0.017 0.000 1.353 151 H HN 0.405 nan 8.280 nan 0.000 0.514 152 T N -2.937 111.566 114.554 -0.085 0.000 2.668 152 T HA -0.122 4.226 4.350 -0.003 0.000 0.262 152 T C 2.346 176.964 174.700 -0.137 0.000 1.045 152 T CA 1.625 63.648 62.100 -0.128 0.000 1.152 152 T CB -1.113 67.720 68.868 -0.059 0.000 0.864 152 T HN 0.404 nan 8.240 nan 0.000 0.419 153 A N 2.330 125.100 122.820 -0.084 0.000 1.948 153 A HA 0.288 4.606 4.320 -0.003 0.000 0.220 153 A C 2.409 179.943 177.584 -0.084 0.000 1.177 153 A CA 1.636 53.632 52.037 -0.068 0.000 0.636 153 A CB -1.361 17.615 19.000 -0.040 0.000 0.815 153 A HN 0.973 nan 8.150 nan 0.000 0.449 154 A N -0.700 122.054 122.820 -0.110 0.000 2.305 154 A HA 0.507 4.825 4.320 -0.003 0.000 0.236 154 A C 0.420 177.904 177.584 -0.167 0.000 1.392 154 A CA 0.164 52.136 52.037 -0.108 0.000 1.205 154 A CB -0.775 18.188 19.000 -0.063 0.000 0.881 154 A HN 0.437 nan 8.150 nan 0.000 0.558 166 L N 4.372 125.596 121.223 0.002 0.000 2.433 166 L HA 0.278 4.616 4.340 -0.003 0.000 0.275 166 L C -2.020 174.850 176.870 0.000 0.000 1.128 166 L CA -1.061 53.780 54.840 0.001 0.000 0.875 166 L CB 0.225 42.286 42.059 0.002 0.000 1.171 166 L HN -0.140 nan 8.230 nan 0.000 0.463 167 P HA 0.002 nan 4.420 nan 0.000 0.268 167 P C -1.817 175.481 177.300 -0.002 0.000 1.208 167 P CA -0.937 62.163 63.100 -0.001 0.000 0.777 167 P CB 0.100 31.799 31.700 -0.002 0.000 0.875 168 P HA -0.181 nan 4.420 nan 0.000 0.213 168 P C 1.408 178.705 177.300 -0.005 0.000 1.170 168 P CA 1.695 64.793 63.100 -0.003 0.000 0.902 168 P CB -0.175 31.523 31.700 -0.003 0.000 0.789 169 L N -1.186 120.034 121.223 -0.005 0.000 2.012 169 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 169 L C 2.787 179.652 176.870 -0.008 0.000 1.073 169 L CA 1.554 56.390 54.840 -0.007 0.000 0.748 169 L CB -2.132 39.923 42.059 -0.007 0.000 0.891 169 L HN 0.033 nan 8.230 nan 0.000 0.431 170 L N 0.246 121.465 121.223 -0.007 0.000 2.017 170 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 170 L C 2.881 179.746 176.870 -0.007 0.000 1.073 170 L CA 1.758 56.593 54.840 -0.008 0.000 0.745 170 L CB -0.734 41.321 42.059 -0.005 0.000 0.894 170 L HN 0.201 nan 8.230 nan 0.000 0.432 171 R N -0.458 120.039 120.500 -0.004 0.000 2.096 171 R HA -0.256 4.082 4.340 -0.003 0.000 0.240 171 R C 2.350 178.648 176.300 -0.004 0.000 1.139 171 R CA 2.111 58.210 56.100 -0.003 0.000 0.952 171 R CB -0.417 29.883 30.300 -0.001 0.000 0.854 171 R HN 0.638 nan 8.270 nan 0.000 0.436 172 E N -0.441 119.755 120.200 -0.006 0.000 2.106 172 E HA -0.177 4.171 4.350 -0.003 0.000 0.192 172 E C 1.786 178.379 176.600 -0.012 0.000 0.984 172 E CA 1.039 57.434 56.400 -0.008 0.000 0.806 172 E CB -0.084 29.610 29.700 -0.009 0.000 0.750 172 E HN 0.502 nan 8.360 nan 0.000 0.458 173 A N 1.126 123.938 122.820 -0.014 0.000 1.858 173 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 173 A C 2.193 179.765 177.584 -0.019 0.000 1.190 173 A CA 1.274 53.299 52.037 -0.019 0.000 0.617 173 A CB -0.790 18.198 19.000 -0.020 0.000 0.827 173 A HN 0.306 nan 8.150 nan 0.000 0.443 174 L N -0.782 120.432 121.223 -0.016 0.000 2.131 174 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 174 L C 2.856 179.724 176.870 -0.004 0.000 1.092 174 L CA 1.742 56.574 54.840 -0.014 0.000 0.759 174 L CB -0.452 41.604 42.059 -0.005 0.000 0.903 174 L HN 0.626 nan 8.230 nan 0.000 0.435 175 Q N 0.613 120.411 119.800 -0.003 0.000 2.079 175 Q HA -0.201 4.137 4.340 -0.003 0.000 0.200 175 Q C 2.304 178.303 176.000 -0.002 0.000 0.974 175 Q CA 1.572 57.376 55.803 0.001 0.000 0.840 175 Q CB -0.022 28.715 28.738 -0.001 0.000 0.898 175 Q HN 0.520 nan 8.270 nan 0.000 0.430 176 I N 0.094 120.659 120.570 -0.009 0.000 2.286 176 I HA -0.299 3.869 4.170 -0.003 0.000 0.248 176 I C 2.358 178.470 176.117 -0.009 0.000 1.115 176 I CA 1.084 62.377 61.300 -0.012 0.000 1.392 176 I CB -0.192 37.794 38.000 -0.023 0.000 1.065 176 I HN 0.373 nan 8.210 nan 0.000 0.418 177 M N 0.075 119.667 119.600 -0.013 0.000 2.175 177 M HA -0.195 4.283 4.480 -0.003 0.000 0.264 177 M C 1.693 177.999 176.300 0.010 0.000 1.063 177 M CA 1.584 56.876 55.300 -0.013 0.000 1.119 177 M CB -0.454 32.122 32.600 -0.041 0.000 1.377 177 M HN 0.154 nan 8.290 nan 0.000 0.415 178 D N 0.281 120.693 120.400 0.020 0.000 2.178 178 D HA -0.106 4.532 4.640 -0.003 0.000 0.201 178 D C 2.061 178.376 176.300 0.025 0.000 0.980 178 D CA 1.761 55.783 54.000 0.038 0.000 0.842 178 D CB -0.343 40.478 40.800 0.035 0.000 0.948 178 D HN 0.379 nan 8.370 nan 0.000 0.472 179 S N -0.520 115.189 115.700 0.014 0.000 2.555 179 S HA -0.061 4.407 4.470 -0.003 0.000 0.230 179 S C 0.570 175.178 174.600 0.012 0.000 0.978 179 S CA 0.042 58.249 58.200 0.010 0.000 0.934 179 S CB 0.210 63.412 63.200 0.005 0.000 0.766 179 S HN 0.058 nan 8.310 nan 0.000 0.533 180 D N 0.972 121.382 120.400 0.016 0.000 2.340 180 D HA 0.262 4.900 4.640 -0.003 0.000 0.240 180 D C 0.337 176.652 176.300 0.024 0.000 1.001 180 D CA -0.631 53.380 54.000 0.020 0.000 0.888 180 D CB 1.777 42.590 40.800 0.021 0.000 1.310 180 D HN 0.090 nan 8.370 nan 0.000 0.474 181 D N 1.490 121.903 120.400 0.022 0.000 2.301 181 D HA 0.121 4.759 4.640 -0.003 0.000 0.206 181 D C 1.196 177.506 176.300 0.016 0.000 0.979 181 D CA 0.848 54.858 54.000 0.015 0.000 0.874 181 D CB 0.663 41.464 40.800 0.001 0.000 0.968 181 D HN 0.630 nan 8.370 nan 0.000 0.510 182 G N 1.091 109.909 108.800 0.030 0.000 2.901 182 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.194 182 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.194 182 G C 0.968 175.924 174.900 0.094 0.000 1.020 182 G CA 0.387 45.513 45.100 0.042 0.000 0.787 182 G HN 0.366 nan 8.290 nan 0.000 0.477 183 E N 0.386 120.636 120.200 0.082 0.000 2.118 183 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 183 E C 2.111 178.836 176.600 0.208 0.000 0.992 183 E CA 1.765 58.257 56.400 0.153 0.000 0.804 183 E CB -0.107 29.648 29.700 0.092 0.000 0.741 183 E HN 0.640 nan 8.360 nan 0.000 0.458 184 Q N -0.415 119.465 119.800 0.134 0.000 2.119 184 Q HA -0.129 4.209 4.340 -0.003 0.000 0.201 184 Q C 2.050 178.144 176.000 0.155 0.000 0.972 184 Q CA 1.227 57.100 55.803 0.118 0.000 0.847 184 Q CB -0.106 28.671 28.738 0.066 0.000 0.903 184 Q HN 0.370 nan 8.270 nan 0.000 0.433 185 A N 0.244 123.162 122.820 0.163 0.000 1.898 185 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 185 A C 1.795 179.582 177.584 0.338 0.000 1.181 185 A CA 1.117 53.276 52.037 0.205 0.000 0.620 185 A CB -0.860 18.229 19.000 0.149 0.000 0.819 185 A HN 0.598 nan 8.150 nan 0.000 0.442 186 F N 0.826 120.884 119.950 0.181 0.000 2.075 186 F HA -0.138 4.387 4.527 -0.003 0.000 0.297 186 F C 1.844 177.848 175.800 0.339 0.000 1.113 186 F CA 1.781 59.925 58.000 0.241 0.000 1.218 186 F CB -0.398 38.633 39.000 0.052 0.000 0.984 186 F HN 0.129 nan 8.300 nan 0.000 0.472 187 L N -0.411 120.801 121.223 -0.018 0.000 2.083 187 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 187 L C 2.555 179.353 176.870 -0.121 0.000 1.083 187 L CA 1.673 56.410 54.840 -0.172 0.000 0.752 187 L CB -1.096 40.975 42.059 0.021 0.000 0.899 187 L HN 0.320 nan 8.230 nan 0.000 0.433 188 H N 0.097 119.129 119.070 -0.063 0.000 2.270 188 H HA -0.119 4.435 4.556 -0.004 0.000 0.299 188 H C 2.123 177.352 175.328 -0.165 0.000 1.077 188 H CA 1.867 57.868 56.048 -0.078 0.000 1.294 188 H CB -0.374 29.377 29.762 -0.020 0.000 1.371 188 H HN 0.162 nan 8.280 nan 0.000 0.491 189 G N 0.595 109.279 108.800 -0.194 0.000 2.422 189 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 189 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 189 G C 1.717 176.026 174.900 -0.985 0.000 1.146 189 G CA 0.920 45.661 45.100 -0.598 0.000 0.769 189 G HN 0.460 nan 8.290 nan 0.000 0.547 190 L N 0.541 121.312 121.223 -0.753 0.000 2.046 190 L HA 0.042 4.380 4.340 -0.003 0.000 0.208 190 L C 2.499 179.107 176.870 -0.437 0.000 1.077 190 L CA 2.355 56.840 54.840 -0.591 0.000 0.747 190 L CB -0.519 41.220 42.059 -0.535 0.000 0.896 190 L HN 0.203 nan 8.230 nan 0.000 0.432 191 E N -0.754 119.214 120.200 -0.388 0.000 2.204 191 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 191 E C 2.208 178.603 176.600 -0.341 0.000 0.989 191 E CA 1.239 57.462 56.400 -0.296 0.000 0.824 191 E CB -0.126 29.438 29.700 -0.228 0.000 0.756 191 E HN 0.544 nan 8.360 nan 0.000 0.477 192 S N -0.055 115.359 115.700 -0.476 0.000 2.368 192 S HA -0.070 4.398 4.470 -0.003 0.000 0.224 192 S C 1.884 176.213 174.600 -0.452 0.000 1.029 192 S CA 0.747 58.679 58.200 -0.447 0.000 0.988 192 S CB -0.243 62.642 63.200 -0.524 0.000 0.838 192 S HN 0.246 nan 8.310 nan 0.000 0.462 193 L N 1.024 121.901 121.223 -0.576 0.000 1.989 193 L HA -0.149 4.189 4.340 -0.003 0.000 0.211 193 L C 2.217 178.491 176.870 -0.993 0.000 1.071 193 L CA 1.395 55.743 54.840 -0.820 0.000 0.749 193 L CB -0.524 41.114 42.059 -0.702 0.000 0.890 193 L HN 0.324 nan 8.230 nan 0.000 0.431 194 I N -0.761 119.553 120.570 -0.427 0.000 2.179 194 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 194 I C 2.695 178.837 176.117 0.041 0.000 1.088 194 I CA 1.266 62.574 61.300 0.013 0.000 1.357 194 I CB -0.351 37.680 38.000 0.051 0.000 1.051 194 I HN 0.190 nan 8.210 nan 0.000 0.409 195 R N 0.721 121.162 120.500 -0.098 0.000 2.105 195 R HA -0.126 4.212 4.340 -0.003 0.000 0.239 195 R C 2.430 178.719 176.300 -0.019 0.000 1.135 195 R CA 1.464 57.538 56.100 -0.043 0.000 0.967 195 R CB -0.713 29.528 30.300 -0.098 0.000 0.861 195 R HN 0.483 nan 8.270 nan 0.000 0.442 196 G N 0.415 109.122 108.800 -0.155 0.000 2.418 196 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 196 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 196 G C 0.994 175.929 174.900 0.059 0.000 1.158 196 G CA 0.485 45.508 45.100 -0.127 0.000 0.771 196 G HN 0.147 nan 8.290 nan 0.000 0.545 197 F N 1.412 121.472 119.950 0.184 0.000 2.171 197 F HA 0.054 4.579 4.527 -0.004 0.000 0.300 197 F C 2.648 178.628 175.800 0.299 0.000 1.090 197 F CA 0.833 58.992 58.000 0.266 0.000 1.293 197 F CB -0.730 38.528 39.000 0.431 0.000 1.013 197 F HN 0.257 nan 8.300 nan 0.000 0.486 198 E N 0.151 120.709 120.200 0.596 0.000 2.031 198 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 198 E C 2.438 179.171 176.600 0.221 0.000 0.994 198 E CA 1.623 58.312 56.400 0.482 0.000 0.800 198 E CB -0.578 29.310 29.700 0.313 0.000 0.752 198 E HN 0.157 nan 8.360 nan 0.000 0.447 199 V N 1.824 121.824 119.914 0.143 0.000 2.252 199 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 199 V C 2.365 178.490 176.094 0.052 0.000 1.056 199 V CA 2.134 64.478 62.300 0.073 0.000 1.022 199 V CB -0.651 31.199 31.823 0.045 0.000 0.641 199 V HN 0.302 nan 8.190 nan 0.000 0.445 200 Q N -0.789 119.052 119.800 0.069 0.000 2.020 200 Q HA -0.242 4.096 4.340 -0.003 0.000 0.202 200 Q C 2.298 178.268 176.000 -0.050 0.000 0.982 200 Q CA 1.884 57.706 55.803 0.032 0.000 0.838 200 Q CB -0.449 28.341 28.738 0.087 0.000 0.899 200 Q HN 0.521 nan 8.270 nan 0.000 0.423 201 L N 1.303 122.458 121.223 -0.113 0.000 1.989 201 L HA -0.211 4.127 4.340 -0.003 0.000 0.211 201 L C 2.560 179.318 176.870 -0.187 0.000 1.071 201 L CA 2.612 57.258 54.840 -0.325 0.000 0.749 201 L CB -1.124 40.562 42.059 -0.621 0.000 0.890 201 L HN 0.432 nan 8.230 nan 0.000 0.431 202 T N -2.582 111.931 114.554 -0.067 0.000 2.684 202 T HA -0.217 4.131 4.350 -0.003 0.000 0.267 202 T C 1.922 176.595 174.700 -0.045 0.000 1.036 202 T CA 1.472 63.552 62.100 -0.034 0.000 1.148 202 T CB -1.170 67.708 68.868 0.017 0.000 0.863 202 T HN 0.415 nan 8.240 nan 0.000 0.436 203 A N 1.936 124.735 122.820 -0.035 0.000 1.865 203 A HA 0.076 4.394 4.320 -0.003 0.000 0.217 203 A C 2.553 180.108 177.584 -0.049 0.000 1.191 203 A CA 1.729 53.747 52.037 -0.031 0.000 0.623 203 A CB -1.041 17.948 19.000 -0.017 0.000 0.826 203 A HN 0.564 nan 8.150 nan 0.000 0.444 204 L N -0.671 120.507 121.223 -0.074 0.000 2.093 204 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 204 L C 2.304 179.116 176.870 -0.096 0.000 1.085 204 L CA 0.800 55.589 54.840 -0.086 0.000 0.755 204 L CB -0.507 41.483 42.059 -0.116 0.000 0.904 204 L HN 0.360 nan 8.230 nan 0.000 0.435 205 L N -0.400 120.753 121.223 -0.116 0.000 2.549 205 L HA -0.184 4.154 4.340 -0.003 0.000 0.230 205 L C 2.064 178.893 176.870 -0.068 0.000 1.162 205 L CA 0.749 55.525 54.840 -0.106 0.000 0.834 205 L CB -0.390 41.598 42.059 -0.117 0.000 0.947 205 L HN 0.416 nan 8.230 nan 0.000 0.452 206 Q N -0.342 119.426 119.800 -0.054 0.000 2.444 206 Q HA 0.176 4.514 4.340 -0.003 0.000 0.206 206 Q C 0.476 176.456 176.000 -0.035 0.000 0.948 206 Q CA 0.267 56.047 55.803 -0.037 0.000 0.946 206 Q CB 0.495 29.215 28.738 -0.029 0.000 1.027 206 Q HN 0.516 nan 8.270 nan 0.000 0.513 207 I N 0.000 120.545 120.570 -0.042 0.000 2.984 207 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 207 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 207 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494